Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5844. 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 30-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoprodblyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine gf print pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------- ex2exoprodblyp -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81764 -1.30244 -0.0195 H -0.84313 -2.40921 -0.03111 C -2.03419 -0.67093 -0.67123 C -2.03419 0.67109 -0.67104 C -0.81762 1.30239 -0.01915 H -0.84308 2.40916 -0.03045 C -0.74133 -0.77225 1.43568 H 0.17105 -1.1661 1.91864 H -1.59648 -1.15994 2.01543 C -0.7413 0.77179 1.43588 H 0.17111 1.16548 1.91894 H -1.59642 1.15937 2.01575 H -2.80718 -1.30819 -1.0698 H -2.80718 1.30847 -1.06942 C 2.28361 0.00007 0.37394 H 3.33177 0.00006 0.04094 H 2.13278 0.0001 1.46258 O 1.65213 1.16007 -0.19575 O 1.6521 -1.15994 -0.19569 C 0.40722 -0.7784 -0.81909 H 0.46237 -1.23001 -1.82817 C 0.40717 0.77854 -0.81898 H 0.46214 1.23031 -1.82801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 estimate D2E/DX2 ! ! R2 R(1,3) 1.5177 estimate D2E/DX2 ! ! R3 R(1,7) 1.5506 estimate D2E/DX2 ! ! R4 R(1,20) 1.5538 estimate D2E/DX2 ! ! R5 R(3,4) 1.342 estimate D2E/DX2 ! ! R6 R(3,13) 1.0782 estimate D2E/DX2 ! ! R7 R(4,5) 1.5177 estimate D2E/DX2 ! ! R8 R(4,14) 1.0782 estimate D2E/DX2 ! ! R9 R(5,6) 1.1071 estimate D2E/DX2 ! ! R10 R(5,10) 1.5506 estimate D2E/DX2 ! ! R11 R(5,22) 1.5538 estimate D2E/DX2 ! ! R12 R(7,8) 1.1049 estimate D2E/DX2 ! ! R13 R(7,9) 1.1035 estimate D2E/DX2 ! ! R14 R(7,10) 1.544 estimate D2E/DX2 ! ! R15 R(10,11) 1.1049 estimate D2E/DX2 ! ! R16 R(10,12) 1.1035 estimate D2E/DX2 ! ! R17 R(15,16) 1.0998 estimate D2E/DX2 ! ! R18 R(15,17) 1.099 estimate D2E/DX2 ! ! R19 R(15,18) 1.4384 estimate D2E/DX2 ! ! R20 R(15,19) 1.4384 estimate D2E/DX2 ! ! R21 R(18,22) 1.4436 estimate D2E/DX2 ! ! R22 R(19,20) 1.4436 estimate D2E/DX2 ! ! R23 R(20,21) 1.1069 estimate D2E/DX2 ! ! R24 R(20,22) 1.5569 estimate D2E/DX2 ! ! R25 R(22,23) 1.1069 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1409 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.6575 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.4821 estimate D2E/DX2 ! ! A4 A(3,1,7) 107.4667 estimate D2E/DX2 ! ! A5 A(3,1,20) 105.6975 estimate D2E/DX2 ! ! A6 A(7,1,20) 109.1972 estimate D2E/DX2 ! ! A7 A(1,3,4) 114.5836 estimate D2E/DX2 ! ! A8 A(1,3,13) 119.1749 estimate D2E/DX2 ! ! A9 A(4,3,13) 126.2354 estimate D2E/DX2 ! ! A10 A(3,4,5) 114.583 estimate D2E/DX2 ! ! A11 A(3,4,14) 126.2358 estimate D2E/DX2 ! ! A12 A(5,4,14) 119.1752 estimate D2E/DX2 ! ! A13 A(4,5,6) 113.1415 estimate D2E/DX2 ! ! A14 A(4,5,10) 107.4666 estimate D2E/DX2 ! ! A15 A(4,5,22) 105.6948 estimate D2E/DX2 ! ! A16 A(6,5,10) 110.6572 estimate D2E/DX2 ! ! A17 A(6,5,22) 110.4819 estimate D2E/DX2 ! ! A18 A(10,5,22) 109.1999 estimate D2E/DX2 ! ! A19 A(1,7,8) 109.2048 estimate D2E/DX2 ! ! A20 A(1,7,9) 109.5588 estimate D2E/DX2 ! ! A21 A(1,7,10) 110.0014 estimate D2E/DX2 ! ! A22 A(8,7,9) 106.5611 estimate D2E/DX2 ! ! A23 A(8,7,10) 110.8784 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.5659 estimate D2E/DX2 ! ! A25 A(5,10,7) 110.0022 estimate D2E/DX2 ! ! A26 A(5,10,11) 109.2053 estimate D2E/DX2 ! ! A27 A(5,10,12) 109.5582 estimate D2E/DX2 ! ! A28 A(7,10,11) 110.8784 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.5654 estimate D2E/DX2 ! ! A30 A(11,10,12) 106.5609 estimate D2E/DX2 ! ! A31 A(16,15,17) 115.5124 estimate D2E/DX2 ! ! A32 A(16,15,18) 107.3679 estimate D2E/DX2 ! ! A33 A(16,15,19) 107.3686 estimate D2E/DX2 ! ! A34 A(17,15,18) 109.3936 estimate D2E/DX2 ! ! A35 A(17,15,19) 109.3926 estimate D2E/DX2 ! ! A36 A(18,15,19) 107.5054 estimate D2E/DX2 ! ! A37 A(15,18,22) 109.6622 estimate D2E/DX2 ! ! A38 A(15,19,20) 109.6628 estimate D2E/DX2 ! ! A39 A(1,20,19) 111.6188 estimate D2E/DX2 ! ! A40 A(1,20,21) 111.7653 estimate D2E/DX2 ! ! A41 A(1,20,22) 109.7069 estimate D2E/DX2 ! ! A42 A(19,20,21) 104.0565 estimate D2E/DX2 ! ! A43 A(19,20,22) 105.3249 estimate D2E/DX2 ! ! A44 A(21,20,22) 114.0831 estimate D2E/DX2 ! ! A45 A(5,22,18) 111.6212 estimate D2E/DX2 ! ! A46 A(5,22,20) 109.7066 estimate D2E/DX2 ! ! A47 A(5,22,23) 111.7644 estimate D2E/DX2 ! ! A48 A(18,22,20) 105.3249 estimate D2E/DX2 ! ! A49 A(18,22,23) 104.0553 estimate D2E/DX2 ! ! A50 A(20,22,23) 114.0832 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 179.8903 estimate D2E/DX2 ! ! D2 D(2,1,3,13) 0.7321 estimate D2E/DX2 ! ! D3 D(7,1,3,4) 57.4329 estimate D2E/DX2 ! ! D4 D(7,1,3,13) -121.7253 estimate D2E/DX2 ! ! D5 D(20,1,3,4) -59.0865 estimate D2E/DX2 ! ! D6 D(20,1,3,13) 121.7553 estimate D2E/DX2 ! ! D7 D(2,1,7,8) 59.4758 estimate D2E/DX2 ! ! D8 D(2,1,7,9) -56.8882 estimate D2E/DX2 ! ! D9 D(2,1,7,10) -178.6266 estimate D2E/DX2 ! ! D10 D(3,1,7,8) -176.5423 estimate D2E/DX2 ! ! D11 D(3,1,7,9) 67.0938 estimate D2E/DX2 ! ! D12 D(3,1,7,10) -54.6447 estimate D2E/DX2 ! ! D13 D(20,1,7,8) -62.344 estimate D2E/DX2 ! ! D14 D(20,1,7,9) -178.708 estimate D2E/DX2 ! ! D15 D(20,1,7,10) 59.5536 estimate D2E/DX2 ! ! D16 D(2,1,20,19) -64.9493 estimate D2E/DX2 ! ! D17 D(2,1,20,21) 51.1256 estimate D2E/DX2 ! ! D18 D(2,1,20,22) 178.6958 estimate D2E/DX2 ! ! D19 D(3,1,20,19) 172.3164 estimate D2E/DX2 ! ! D20 D(3,1,20,21) -71.6087 estimate D2E/DX2 ! ! D21 D(3,1,20,22) 55.9615 estimate D2E/DX2 ! ! D22 D(7,1,20,19) 56.9764 estimate D2E/DX2 ! ! D23 D(7,1,20,21) 173.0512 estimate D2E/DX2 ! ! D24 D(7,1,20,22) -59.3785 estimate D2E/DX2 ! ! D25 D(1,3,4,5) 0.0015 estimate D2E/DX2 ! ! D26 D(1,3,4,14) -179.0886 estimate D2E/DX2 ! ! D27 D(13,3,4,5) 179.0903 estimate D2E/DX2 ! ! D28 D(13,3,4,14) 0.0001 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -179.8916 estimate D2E/DX2 ! ! D30 D(3,4,5,10) -57.4342 estimate D2E/DX2 ! ! D31 D(3,4,5,22) 59.0869 estimate D2E/DX2 ! ! D32 D(14,4,5,6) -0.7321 estimate D2E/DX2 ! ! D33 D(14,4,5,10) 121.7253 estimate D2E/DX2 ! ! D34 D(14,4,5,22) -121.7536 estimate D2E/DX2 ! ! D35 D(4,5,10,7) 54.643 estimate D2E/DX2 ! ! D36 D(4,5,10,11) 176.5415 estimate D2E/DX2 ! ! D37 D(4,5,10,12) -67.0949 estimate D2E/DX2 ! ! D38 D(6,5,10,7) 178.6254 estimate D2E/DX2 ! ! D39 D(6,5,10,11) -59.4761 estimate D2E/DX2 ! ! D40 D(6,5,10,12) 56.8875 estimate D2E/DX2 ! ! D41 D(22,5,10,7) -59.5534 estimate D2E/DX2 ! ! D42 D(22,5,10,11) 62.3451 estimate D2E/DX2 ! ! D43 D(22,5,10,12) 178.7087 estimate D2E/DX2 ! ! D44 D(4,5,22,18) -172.3289 estimate D2E/DX2 ! ! D45 D(4,5,22,20) -55.9727 estimate D2E/DX2 ! ! D46 D(4,5,22,23) 71.5968 estimate D2E/DX2 ! ! D47 D(6,5,22,18) 64.9379 estimate D2E/DX2 ! ! D48 D(6,5,22,20) -178.7059 estimate D2E/DX2 ! ! D49 D(6,5,22,23) -51.1364 estimate D2E/DX2 ! ! D50 D(10,5,22,18) -56.989 estimate D2E/DX2 ! ! D51 D(10,5,22,20) 59.3672 estimate D2E/DX2 ! ! D52 D(10,5,22,23) -173.0633 estimate D2E/DX2 ! ! D53 D(1,7,10,5) 0.0015 estimate D2E/DX2 ! ! D54 D(1,7,10,11) -120.897 estimate D2E/DX2 ! ! D55 D(1,7,10,12) 121.1377 estimate D2E/DX2 ! ! D56 D(8,7,10,5) 120.8988 estimate D2E/DX2 ! ! D57 D(8,7,10,11) 0.0003 estimate D2E/DX2 ! ! D58 D(8,7,10,12) -117.965 estimate D2E/DX2 ! ! D59 D(9,7,10,5) -121.1353 estimate D2E/DX2 ! ! D60 D(9,7,10,11) 117.9662 estimate D2E/DX2 ! ! D61 D(9,7,10,12) 0.0009 estimate D2E/DX2 ! ! D62 D(16,15,18,22) 131.0959 estimate D2E/DX2 ! ! D63 D(17,15,18,22) -102.8513 estimate D2E/DX2 ! ! D64 D(19,15,18,22) 15.8431 estimate D2E/DX2 ! ! D65 D(16,15,19,20) -131.0884 estimate D2E/DX2 ! ! D66 D(17,15,19,20) 102.859 estimate D2E/DX2 ! ! D67 D(18,15,19,20) -15.836 estimate D2E/DX2 ! ! D68 D(15,18,22,5) 109.3524 estimate D2E/DX2 ! ! D69 D(15,18,22,20) -9.6413 estimate D2E/DX2 ! ! D70 D(15,18,22,23) -129.9576 estimate D2E/DX2 ! ! D71 D(15,19,20,1) -109.3684 estimate D2E/DX2 ! ! D72 D(15,19,20,21) 129.941 estimate D2E/DX2 ! ! D73 D(15,19,20,22) 9.6244 estimate D2E/DX2 ! ! D74 D(1,20,22,5) 0.0076 estimate D2E/DX2 ! ! D75 D(1,20,22,18) 120.271 estimate D2E/DX2 ! ! D76 D(1,20,22,23) -126.2565 estimate D2E/DX2 ! ! D77 D(19,20,22,5) -120.2532 estimate D2E/DX2 ! ! D78 D(19,20,22,18) 0.0102 estimate D2E/DX2 ! ! D79 D(19,20,22,23) 113.4827 estimate D2E/DX2 ! ! D80 D(21,20,22,5) 126.273 estimate D2E/DX2 ! ! D81 D(21,20,22,18) -113.4636 estimate D2E/DX2 ! ! D82 D(21,20,22,23) 0.0089 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817639 -1.302440 -0.019500 2 1 0 -0.843129 -2.409209 -0.031106 3 6 0 -2.034187 -0.670933 -0.671233 4 6 0 -2.034187 0.671088 -0.671039 5 6 0 -0.817616 1.302391 -0.019153 6 1 0 -0.843075 2.409164 -0.030447 7 6 0 -0.741334 -0.772245 1.435683 8 1 0 0.171053 -1.166102 1.918639 9 1 0 -1.596481 -1.159940 2.015434 10 6 0 -0.741298 0.771792 1.435884 11 1 0 0.171108 1.165481 1.918936 12 1 0 -1.596422 1.159367 2.015753 13 1 0 -2.807178 -1.308191 -1.069801 14 1 0 -2.807175 1.308467 -1.069419 15 6 0 2.283607 0.000074 0.373938 16 1 0 3.331773 0.000058 0.040943 17 1 0 2.132784 0.000095 1.462579 18 8 0 1.652133 1.160065 -0.195749 19 8 0 1.652100 -1.159935 -0.195685 20 6 0 0.407215 -0.778400 -0.819090 21 1 0 0.462369 -1.230014 -1.828173 22 6 0 0.407168 0.778544 -0.818981 23 1 0 0.462138 1.230306 -1.828010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107123 0.000000 3 C 1.517744 2.202268 0.000000 4 C 2.408175 3.363980 1.342021 0.000000 5 C 2.604831 3.711707 2.408165 1.517743 0.000000 6 H 3.711707 4.818373 3.363979 2.202275 1.107123 7 C 1.550641 2.200337 2.474031 2.862334 2.535051 8 H 2.180019 2.524953 3.437399 3.865848 3.290283 9 H 2.183542 2.513272 2.765663 3.280455 3.287742 10 C 2.535036 3.504454 2.862335 2.474031 1.550643 11 H 3.290257 4.196397 3.865840 3.437400 2.180025 12 H 3.287743 4.182322 3.280477 2.765666 2.183538 13 H 2.249762 2.479640 1.078179 2.161960 3.446354 14 H 3.446363 4.330899 2.161964 1.078179 2.249765 15 C 3.386600 3.968020 4.492881 4.492837 3.386463 16 H 4.349457 4.820743 5.454443 5.454423 4.349381 17 H 3.549387 4.109976 4.729385 4.729292 3.549136 18 O 3.492101 4.358114 4.143380 3.748860 2.480142 19 O 2.480113 2.795342 3.748864 4.143346 3.491949 20 C 1.553779 2.200867 2.448235 2.843128 2.543580 21 H 2.216972 2.514811 2.807824 3.344539 3.365114 22 C 2.543583 3.513653 2.843067 2.448193 1.553781 23 H 3.365017 4.263643 3.344321 2.807658 2.216964 6 7 8 9 10 6 H 0.000000 7 C 3.504462 0.000000 8 H 4.196417 1.104907 0.000000 9 H 4.182314 1.103492 1.770193 0.000000 10 C 2.200335 1.544037 2.195648 2.190617 0.000000 11 H 2.524957 2.195647 2.331583 2.922544 1.104905 12 H 2.513257 2.190612 2.922534 2.319307 1.103494 13 H 4.330899 3.291261 4.221472 3.317596 3.856507 14 H 2.479654 3.856501 4.890994 4.132207 3.291263 15 C 3.967793 3.297582 2.865127 4.369808 3.297473 16 H 4.820606 4.374009 3.856919 5.434326 4.373939 17 H 4.109559 2.976203 2.327315 3.944458 2.976000 18 O 2.795288 3.481964 3.474951 4.563469 2.922583 19 O 4.357943 2.922361 2.581454 3.929672 3.481658 20 C 3.513652 2.530455 2.775112 3.492119 2.967673 21 H 4.263756 3.508733 3.758663 4.360859 4.013740 22 C 2.200867 2.967745 3.366298 3.975706 2.530501 23 H 2.514860 4.013757 4.457004 4.972248 3.508774 11 12 13 14 15 11 H 0.000000 12 H 1.770190 0.000000 13 H 4.890991 4.132241 0.000000 14 H 4.221478 3.317596 2.616658 0.000000 15 C 2.864934 4.369684 5.450874 5.450801 0.000000 16 H 3.856796 5.434241 6.374322 6.374286 1.099790 17 H 2.326920 3.944222 5.703314 5.703161 1.099039 18 O 2.581735 3.929867 5.171239 4.546510 1.438361 19 O 3.474553 4.563169 4.546561 5.171224 1.438364 20 C 3.366186 3.975656 3.267393 3.840570 2.355883 21 H 4.456911 4.972276 3.357257 4.208267 3.111160 22 C 2.775182 3.492151 3.840494 3.267344 2.355864 23 H 3.758790 4.360873 4.208001 3.357079 3.111237 16 17 18 19 20 16 H 0.000000 17 H 1.859737 0.000000 18 O 2.054953 2.080050 0.000000 19 O 2.054964 2.080040 2.320000 0.000000 20 C 3.146219 2.964735 2.386634 1.443586 0.000000 21 H 3.638702 3.890052 3.129349 2.021234 1.106908 22 C 3.146240 2.964667 1.443577 2.386641 1.556944 23 H 3.638860 3.890045 2.021212 3.129496 2.248519 21 22 23 21 H 0.000000 22 C 2.248515 0.000000 23 H 2.460320 1.106910 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 -0.795546 -1.302398 -0.029388 2 1 0 -0.821252 -2.409165 -0.040686 3 6 0 -2.021310 -0.670799 -0.663526 4 6 0 -2.021244 0.671222 -0.663260 5 6 0 -0.795395 1.302433 -0.028903 6 1 0 -0.820962 2.409208 -0.039770 7 6 0 -0.698298 -0.772285 1.424575 8 1 0 0.220921 -1.166211 1.894340 9 1 0 -1.545038 -1.159972 2.016543 10 6 0 -0.698186 0.771752 1.424858 11 1 0 0.221090 1.165372 1.894761 12 1 0 -1.544865 1.159335 2.016985 13 1 0 -2.799983 -1.308000 -1.050971 14 1 0 -2.799851 1.308658 -1.050449 15 6 0 2.311099 -0.000049 0.319482 16 1 0 3.354368 -0.000095 -0.028551 17 1 0 2.175946 -0.000080 1.410179 18 8 0 1.671552 1.160002 -0.241003 19 8 0 1.671411 -1.159998 -0.241063 20 6 0 0.417708 -0.778371 -0.846481 21 1 0 0.458324 -1.229933 -1.856277 22 6 0 0.417736 0.778573 -0.846289 23 1 0 0.458211 1.230387 -1.855980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9962710 1.1828882 1.0794037 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.503363450408 -2.461175366067 -0.055536023094 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 -1.503363450408 -2.461175366067 -0.055536023094 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 -1.503363450408 -2.461175366067 -0.055536023094 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.503363450408 -2.461175366067 -0.055536023094 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -1.551941433084 -4.552662246216 -0.076884990537 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -1.551941433084 -4.552662246216 -0.076884990537 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -3.819722717882 -1.267627009304 -1.253882526105 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 8 SP 3 bf 19 - 22 -3.819722717882 -1.267627009304 -1.253882526105 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 9 SP 1 bf 23 - 26 -3.819722717882 -1.267627009304 -1.253882526105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -3.819722717882 -1.267627009304 -1.253882526105 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -3.819598063164 1.268425119011 -1.253380447133 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 12 SP 3 bf 34 - 37 -3.819598063164 1.268425119011 -1.253380447133 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 13 SP 1 bf 38 - 41 -3.819598063164 1.268425119011 -1.253380447133 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -3.819598063164 1.268425119011 -1.253380447133 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -1.503078842340 2.461241796411 -0.054617959224 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 C5 Shell 16 SP 3 bf 49 - 52 -1.503078842340 2.461241796411 -0.054617959224 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 C5 Shell 17 SP 1 bf 53 - 56 -1.503078842340 2.461241796411 -0.054617959224 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -1.503078842340 2.461241796411 -0.054617959224 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.551392859906 4.552743034684 -0.075154724014 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 -1.551392859906 4.552743034684 -0.075154724014 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.319591564816 -1.459407480797 2.692056950239 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 -1.319591564816 -1.459407480797 2.692056950239 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 -1.319591564816 -1.459407480797 2.692056950239 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.319591564816 -1.459407480797 2.692056950239 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.417480831662 -2.203818553937 3.579783589547 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 0.417480831662 -2.203818553937 3.579783589547 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -2.919698063960 -2.192029305552 3.810713452401 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -2.919698063960 -2.192029305552 3.810713452401 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.319380725931 1.458399557146 2.692591676120 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 C10 Shell 30 SP 3 bf 85 - 88 -1.319380725931 1.458399557146 2.692591676120 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 C10 Shell 31 SP 1 bf 89 - 92 -1.319380725931 1.458399557146 2.692591676120 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.319380725931 1.458399557146 2.692591676120 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.417800238522 2.202234725804 3.580578716189 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 0.417800238522 2.202234725804 3.580578716189 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.919371593178 2.190825693642 3.811548800456 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 -2.919371593178 2.190825693642 3.811548800456 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.291200600062 -2.471761717478 -1.986047599612 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.291200600062 -2.471761717478 -1.986047599612 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.290951779396 2.473005234089 -1.985061664447 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.290951779396 2.473005234089 -1.985061664447 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.367343580425 -0.000092201941 0.603733422674 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 C15 Shell 42 SP 3 bf 108 - 111 4.367343580425 -0.000092201941 0.603733422674 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 C15 Shell 43 SP 1 bf 112 - 115 4.367343580425 -0.000092201941 0.603733422674 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.367343580425 -0.000092201941 0.603733422674 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 6.338836428339 -0.000180101643 -0.053954406534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 6.338836428339 -0.000180101643 -0.053954406534 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 4.111942318979 -0.000150627565 2.664852611837 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 4.111942318979 -0.000150627565 2.664852611837 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 3.158776199962 2.192086597450 -0.455430458223 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 O18 Shell 50 SP 3 bf 127 - 130 3.158776199962 2.192086597450 -0.455430458223 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 O18 Shell 51 SP 1 bf 131 - 134 3.158776199962 2.192086597450 -0.455430458223 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 3.158776199962 2.192086597450 -0.455430458223 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.158509203220 -2.192078023384 -0.455542892524 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 O19 Shell 54 SP 3 bf 142 - 145 3.158509203220 -2.192078023384 -0.455542892524 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 O19 Shell 55 SP 1 bf 146 - 149 3.158509203220 -2.192078023384 -0.455542892524 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.158509203220 -2.192078023384 -0.455542892524 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 0.789353869782 -1.470908703281 -1.599617961801 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 C20 Shell 58 SP 3 bf 157 - 160 0.789353869782 -1.470908703281 -1.599617961801 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 C20 Shell 59 SP 1 bf 161 - 164 0.789353869782 -1.470908703281 -1.599617961801 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 0.789353869782 -1.470908703281 -1.599617961801 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 0.866107403249 -2.324237132619 -3.507855693079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 0.866107403249 -2.324237132619 -3.507855693079 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 0.789406525723 1.471289046466 -1.599253513973 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 C22 Shell 64 SP 3 bf 174 - 177 0.789406525723 1.471289046466 -1.599253513973 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 C22 Shell 65 SP 1 bf 178 - 181 0.789406525723 1.471289046466 -1.599253513973 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 0.789406525723 1.471289046466 -1.599253513973 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.865894215039 2.325093858400 -3.507292992441 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 0.865894215039 2.325093858400 -3.507292992441 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 674.8879698045 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= 7.03D-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) = -500.580178416 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14764 -19.14764 -10.27761 -10.24087 -10.24069 Alpha occ. eigenvalues -- -10.19383 -10.19380 -10.18536 -10.18453 -10.18347 Alpha occ. eigenvalues -- -10.18327 -1.06631 -0.98039 -0.86147 -0.74901 Alpha occ. eigenvalues -- -0.74803 -0.74028 -0.63790 -0.61412 -0.59081 Alpha occ. eigenvalues -- -0.58680 -0.52512 -0.50678 -0.49469 -0.47922 Alpha occ. eigenvalues -- -0.44879 -0.43153 -0.42914 -0.40644 -0.40321 Alpha occ. eigenvalues -- -0.39685 -0.38481 -0.37266 -0.35251 -0.32874 Alpha occ. eigenvalues -- -0.32246 -0.30243 -0.30192 -0.26044 -0.25985 Alpha occ. eigenvalues -- -0.23652 Alpha virt. eigenvalues -- 0.01189 0.07725 0.09611 0.10964 0.12304 Alpha virt. eigenvalues -- 0.13104 0.13852 0.14161 0.15473 0.17126 Alpha virt. eigenvalues -- 0.17131 0.17201 0.19812 0.20100 0.21025 Alpha virt. eigenvalues -- 0.21189 0.22367 0.22624 0.24144 0.24184 Alpha virt. eigenvalues -- 0.25305 0.28006 0.31567 0.34425 0.39524 Alpha virt. eigenvalues -- 0.42319 0.48548 0.49963 0.51425 0.53232 Alpha virt. eigenvalues -- 0.54709 0.55665 0.56247 0.59261 0.59902 Alpha virt. eigenvalues -- 0.60461 0.62299 0.63952 0.64083 0.66198 Alpha virt. eigenvalues -- 0.67639 0.67891 0.71016 0.71286 0.76780 Alpha virt. eigenvalues -- 0.79032 0.80529 0.80967 0.83008 0.83035 Alpha virt. eigenvalues -- 0.83978 0.84461 0.85258 0.86001 0.86544 Alpha virt. eigenvalues -- 0.88045 0.89754 0.91245 0.91358 0.93112 Alpha virt. eigenvalues -- 0.93542 0.94214 0.96126 1.02617 1.03857 Alpha virt. eigenvalues -- 1.07441 1.10514 1.11019 1.16049 1.17556 Alpha virt. eigenvalues -- 1.20476 1.22217 1.25657 1.30686 1.33234 Alpha virt. eigenvalues -- 1.37393 1.39412 1.49047 1.49910 1.53786 Alpha virt. eigenvalues -- 1.58084 1.58829 1.63508 1.64211 1.67781 Alpha virt. eigenvalues -- 1.69756 1.71905 1.72650 1.76052 1.77740 Alpha virt. eigenvalues -- 1.79343 1.82279 1.82771 1.86539 1.89785 Alpha virt. eigenvalues -- 1.92394 1.93332 1.96565 1.99085 2.00913 Alpha virt. eigenvalues -- 2.02433 2.04798 2.05128 2.07025 2.10059 Alpha virt. eigenvalues -- 2.11621 2.12554 2.18651 2.19840 2.20497 Alpha virt. eigenvalues -- 2.23300 2.25306 2.30805 2.34960 2.37147 Alpha virt. eigenvalues -- 2.38349 2.40915 2.43001 2.43586 2.44878 Alpha virt. eigenvalues -- 2.47328 2.53227 2.57601 2.60928 2.66309 Alpha virt. eigenvalues -- 2.66697 2.69639 2.69670 2.72939 2.77376 Alpha virt. eigenvalues -- 2.79212 2.82403 2.87152 2.89474 2.91056 Alpha virt. eigenvalues -- 2.99937 3.15502 4.00181 4.17089 4.18071 Alpha virt. eigenvalues -- 4.26534 4.28108 4.41296 4.42724 4.55463 Alpha virt. eigenvalues -- 4.56525 4.70922 5.02795 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14764 -19.14764 -10.27761 -10.24087 -10.24069 1 1 C 1S 0.00000 0.00001 0.00006 0.00128 0.00122 2 2S -0.00001 0.00004 0.00021 -0.00022 -0.00062 3 2PX -0.00002 0.00006 0.00000 -0.00007 0.00024 4 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 5 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 6 3S -0.00045 0.00029 -0.00136 0.00323 0.00738 7 3PX 0.00011 -0.00031 -0.00034 0.00176 0.00265 8 3PY -0.00019 0.00011 -0.00079 0.00062 0.00254 9 3PZ -0.00006 -0.00026 -0.00060 -0.00053 -0.00021 10 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 11 4YY -0.00002 0.00002 0.00004 -0.00012 -0.00024 12 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 13 4XY 0.00001 -0.00003 -0.00003 0.00001 0.00006 14 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00007 15 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 16 2 H 1S -0.00001 0.00002 0.00000 -0.00014 -0.00010 17 2S -0.00003 0.00003 -0.00023 0.00014 0.00026 18 3 C 1S -0.00002 0.00003 -0.00002 -0.00009 -0.00008 19 2S -0.00009 0.00011 -0.00008 -0.00022 -0.00019 20 2PX -0.00002 0.00002 -0.00001 -0.00007 -0.00009 21 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 22 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 23 3S 0.00089 -0.00071 0.00015 0.00057 -0.00050 24 3PX 0.00051 -0.00039 0.00030 0.00023 -0.00004 25 3PY 0.00029 0.00000 0.00028 -0.00008 -0.00075 26 3PZ 0.00017 -0.00009 0.00012 0.00007 -0.00002 27 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 28 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 29 4ZZ -0.00003 0.00007 -0.00003 -0.00011 -0.00011 30 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 31 4XZ 0.00001 -0.00001 0.00002 -0.00005 -0.00007 32 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00003 33 4 C 1S 0.00003 0.00001 -0.00002 -0.00009 0.00008 34 2S 0.00013 0.00006 -0.00008 -0.00022 0.00019 35 2PX 0.00003 0.00001 -0.00001 -0.00007 0.00009 36 2PY 0.00001 -0.00002 0.00005 0.00002 0.00004 37 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 38 3S -0.00111 -0.00023 0.00015 0.00056 0.00051 39 3PX -0.00063 -0.00011 0.00030 0.00023 0.00004 40 3PY 0.00026 -0.00013 -0.00028 0.00009 -0.00075 41 3PZ -0.00019 0.00000 0.00012 0.00007 0.00002 42 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 43 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 44 4ZZ 0.00006 0.00004 -0.00003 -0.00011 0.00011 45 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 46 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 47 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 48 5 C 1S 0.00001 0.00000 0.00006 0.00129 -0.00122 49 2S 0.00003 0.00003 0.00021 -0.00022 0.00062 50 2PX 0.00004 0.00004 0.00000 -0.00007 -0.00024 51 2PY -0.00001 0.00001 -0.00004 0.00006 -0.00006 52 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 53 3S 0.00053 0.00005 -0.00136 0.00324 -0.00738 54 3PX -0.00023 -0.00023 -0.00034 0.00177 -0.00265 55 3PY -0.00022 -0.00001 0.00079 -0.00063 0.00254 56 3PZ -0.00006 -0.00026 -0.00060 -0.00053 0.00020 57 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 58 4YY 0.00003 0.00001 0.00004 -0.00012 0.00024 59 4ZZ 0.00002 0.00001 0.00004 -0.00023 0.00027 60 4XY 0.00003 0.00002 0.00003 -0.00001 0.00006 61 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00007 62 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 63 6 H 1S 0.00002 0.00001 0.00000 -0.00014 0.00010 64 2S 0.00004 0.00001 -0.00023 0.00014 -0.00026 65 7 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 66 2S -0.00004 -0.00006 -0.00013 -0.00021 -0.00046 67 2PX -0.00005 0.00002 -0.00010 -0.00012 -0.00014 68 2PY -0.00001 -0.00002 -0.00005 -0.00005 0.00005 69 2PZ 0.00003 -0.00003 0.00000 0.00015 0.00027 70 3S 0.00028 0.00031 0.00105 0.00010 0.00068 71 3PX 0.00023 0.00002 0.00033 0.00055 0.00154 72 3PY 0.00013 -0.00006 -0.00010 0.00016 0.00106 73 3PZ -0.00027 0.00003 -0.00053 -0.00023 -0.00027 74 4XX -0.00004 -0.00001 -0.00009 -0.00007 -0.00011 75 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 76 4ZZ -0.00002 -0.00002 -0.00001 -0.00006 -0.00016 77 4XY 0.00001 0.00000 -0.00004 0.00002 0.00009 78 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00006 79 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 80 8 H 1S -0.00008 0.00004 -0.00009 -0.00002 -0.00017 81 2S 0.00007 -0.00020 -0.00018 -0.00039 -0.00046 82 9 H 1S 0.00003 -0.00003 0.00000 0.00003 0.00008 83 2S 0.00015 -0.00005 0.00018 0.00048 0.00094 84 10 C 1S 0.00001 -0.00002 -0.00006 -0.00010 0.00017 85 2S 0.00001 -0.00007 -0.00013 -0.00022 0.00046 86 2PX 0.00005 0.00000 -0.00010 -0.00012 0.00014 87 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 88 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00027 89 3S -0.00011 0.00041 0.00105 0.00010 -0.00068 90 3PX -0.00020 0.00012 0.00033 0.00055 -0.00154 91 3PY 0.00014 0.00000 0.00010 -0.00016 0.00106 92 3PZ 0.00025 -0.00010 -0.00053 -0.00023 0.00027 93 4XX 0.00003 -0.00002 -0.00009 -0.00007 0.00011 94 4YY 0.00002 -0.00002 -0.00007 -0.00010 0.00014 95 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 96 4XY 0.00001 0.00000 0.00004 -0.00002 0.00009 97 4XZ -0.00003 -0.00001 0.00002 -0.00005 0.00006 98 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 99 11 H 1S 0.00009 0.00000 -0.00009 -0.00002 0.00017 100 2S -0.00015 -0.00015 -0.00018 -0.00039 0.00046 101 12 H 1S -0.00004 -0.00001 0.00000 0.00003 -0.00008 102 2S -0.00016 0.00002 0.00018 0.00048 -0.00094 103 13 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 104 2S 0.00016 -0.00008 0.00017 -0.00001 -0.00013 105 14 H 1S -0.00001 0.00002 0.00003 0.00001 0.00002 106 2S -0.00018 0.00000 0.00017 -0.00001 0.00013 107 15 C 1S 0.00001 0.00003 0.99308 0.00006 0.00000 108 2S 0.00008 0.00031 0.04858 -0.00065 0.00000 109 2PX -0.00004 -0.00017 -0.00074 0.00004 0.00000 110 2PY 0.00040 -0.00010 0.00000 0.00000 0.00017 111 2PZ -0.00004 -0.00018 -0.00047 -0.00005 0.00000 112 3S -0.00068 -0.00282 -0.01433 0.00255 0.00000 113 3PX 0.00013 0.00056 0.00101 -0.00143 0.00000 114 3PY -0.00109 0.00026 0.00000 0.00000 -0.00003 115 3PZ 0.00015 0.00061 0.00009 -0.00037 0.00000 116 4XX 0.00003 0.00012 -0.00870 0.00005 0.00000 117 4YY 0.00010 0.00041 -0.00875 -0.00006 0.00000 118 4ZZ 0.00002 0.00010 -0.00872 -0.00013 0.00000 119 4XY -0.00015 0.00004 0.00000 0.00000 -0.00002 120 4XZ 0.00002 0.00010 -0.00002 0.00019 0.00000 121 4YZ -0.00016 0.00004 0.00000 0.00000 0.00003 122 16 H 1S 0.00004 0.00017 -0.00018 -0.00002 0.00000 123 2S 0.00002 0.00010 0.00238 0.00020 0.00000 124 17 H 1S 0.00003 0.00013 -0.00006 -0.00015 0.00000 125 2S 0.00002 0.00008 0.00294 -0.00032 0.00000 126 18 O 1S 0.84681 0.51806 -0.00009 -0.00008 0.00019 127 2S 0.02191 0.01346 -0.00012 -0.00016 0.00071 128 2PX -0.00025 -0.00015 -0.00009 0.00009 -0.00006 129 2PY -0.00070 -0.00041 0.00001 0.00000 -0.00002 130 2PZ 0.00002 0.00003 -0.00006 0.00005 0.00000 131 3S 0.01120 0.00678 0.00183 0.00144 -0.00587 132 3PX -0.00036 -0.00012 0.00063 -0.00066 0.00168 133 3PY -0.00030 -0.00032 0.00003 0.00029 0.00068 134 3PZ -0.00010 -0.00006 0.00038 -0.00029 0.00016 135 4XX -0.00703 -0.00428 -0.00023 -0.00037 0.00051 136 4YY -0.00704 -0.00436 -0.00052 -0.00007 0.00050 137 4ZZ -0.00701 -0.00427 -0.00007 -0.00022 0.00047 138 4XY 0.00001 0.00000 0.00017 -0.00006 0.00007 139 4XZ -0.00002 -0.00004 -0.00016 -0.00021 0.00027 140 4YZ 0.00002 0.00001 0.00020 -0.00003 0.00009 141 19 O 1S -0.51805 0.84681 -0.00009 -0.00007 -0.00019 142 2S -0.01338 0.02196 -0.00012 -0.00016 -0.00071 143 2PX 0.00016 -0.00025 -0.00009 0.00009 0.00006 144 2PY -0.00043 0.00068 -0.00001 0.00000 -0.00002 145 2PZ -0.00001 0.00004 -0.00006 0.00005 0.00000 146 3S -0.00688 0.01113 0.00183 0.00143 0.00587 147 3PX 0.00027 -0.00027 0.00063 -0.00066 -0.00168 148 3PY -0.00012 0.00042 -0.00003 -0.00029 0.00068 149 3PZ 0.00006 -0.00009 0.00038 -0.00029 -0.00016 150 4XX 0.00431 -0.00701 -0.00023 -0.00037 -0.00051 151 4YY 0.00429 -0.00709 -0.00052 -0.00007 -0.00050 152 4ZZ 0.00430 -0.00699 -0.00007 -0.00021 -0.00047 153 4XY 0.00001 0.00000 -0.00017 0.00006 0.00007 154 4XZ 0.00000 -0.00005 -0.00016 -0.00021 -0.00027 155 4YZ 0.00002 -0.00002 -0.00020 0.00003 0.00009 156 20 C 1S -0.00001 0.00000 -0.00018 0.70137 0.70346 157 2S -0.00004 0.00017 -0.00041 0.03497 0.03659 158 2PX -0.00019 0.00024 -0.00003 0.00036 0.00026 159 2PY 0.00007 -0.00011 -0.00015 0.00010 -0.00002 160 2PZ -0.00008 0.00010 -0.00001 0.00042 0.00053 161 3S 0.00127 -0.00158 0.00131 -0.01051 -0.02672 162 3PX 0.00103 -0.00089 0.00065 0.00027 0.00019 163 3PY -0.00016 0.00041 0.00045 0.00073 -0.00520 164 3PZ 0.00040 -0.00028 0.00085 -0.00154 -0.00542 165 4XX -0.00015 0.00017 0.00007 -0.00615 -0.00589 166 4YY -0.00009 0.00004 -0.00008 -0.00639 -0.00577 167 4ZZ -0.00004 0.00005 -0.00007 -0.00607 -0.00566 168 4XY 0.00004 -0.00009 0.00003 -0.00005 0.00001 169 4XZ -0.00006 0.00008 0.00013 0.00005 0.00002 170 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00002 171 21 H 1S -0.00006 0.00010 0.00004 -0.00019 0.00010 172 2S 0.00001 0.00008 0.00019 0.00148 0.00074 173 22 C 1S 0.00001 0.00000 -0.00018 0.70308 -0.70176 174 2S 0.00012 0.00013 -0.00041 0.03506 -0.03650 175 2PX 0.00027 0.00013 -0.00003 0.00036 -0.00026 176 2PY 0.00011 0.00006 0.00015 -0.00010 -0.00002 177 2PZ 0.00012 0.00005 -0.00001 0.00042 -0.00053 178 3S -0.00185 -0.00083 0.00131 -0.01057 0.02670 179 3PX -0.00132 -0.00032 0.00065 0.00027 -0.00019 180 3PY -0.00033 -0.00030 -0.00045 -0.00072 -0.00520 181 3PZ -0.00048 -0.00007 0.00085 -0.00155 0.00542 182 4XX 0.00022 0.00008 0.00007 -0.00616 0.00587 183 4YY 0.00010 0.00000 -0.00008 -0.00641 0.00576 184 4ZZ 0.00006 0.00002 -0.00007 -0.00608 0.00565 185 4XY 0.00008 0.00006 -0.00003 0.00005 0.00001 186 4XZ 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1.99268 174 2S 0.69957 175 2PX 0.60043 176 2PY 0.70467 177 2PZ 0.70197 178 3S 0.49500 179 3PX 0.13950 180 3PY 0.23536 181 3PZ 0.25842 182 4XX 0.00413 183 4YY 0.00018 184 4ZZ 0.00675 185 4XY 0.01002 186 4XZ 0.01450 187 4YZ 0.00834 188 23 H 1S 0.53422 189 2S 0.32327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067527 0.369567 0.343501 -0.049674 0.008948 -0.000026 2 H 0.369567 0.608571 -0.033950 0.006463 -0.000026 0.000001 3 C 0.343501 -0.033950 4.983433 0.652895 -0.049671 0.006463 4 C -0.049674 0.006463 0.652895 4.983458 0.343477 -0.033949 5 C 0.008948 -0.000026 -0.049671 0.343477 5.067548 0.369568 6 H -0.000026 0.000001 0.006463 -0.033949 0.369568 0.608569 7 C 0.345146 -0.040287 -0.027096 -0.033969 -0.040091 0.005112 8 H -0.033083 -0.001173 0.005198 0.000929 0.001453 -0.000134 9 H -0.030246 -0.002442 -0.004642 0.002048 0.001702 -0.000147 10 C -0.040093 0.005112 -0.033972 -0.027093 0.345144 -0.040288 11 H 0.001453 -0.000134 0.000929 0.005198 -0.033086 -0.001173 12 H 0.001702 -0.000147 0.002048 -0.004644 -0.030243 -0.002442 13 H -0.044103 -0.006158 0.367414 -0.047117 0.005338 -0.000115 14 H 0.005338 -0.000115 -0.047116 0.367414 -0.044102 -0.006158 15 C 0.001028 -0.000358 -0.000137 -0.000137 0.001024 -0.000358 16 H -0.000407 -0.000002 0.000015 0.000015 -0.000407 -0.000002 17 H 0.002342 0.000069 -0.000098 -0.000098 0.002343 0.000069 18 O -0.001103 -0.000069 0.000863 0.002647 -0.046958 0.000887 19 O -0.046961 0.000886 0.002647 0.000864 -0.001106 -0.000069 20 C 0.345174 -0.035512 -0.036495 -0.016942 -0.046017 0.005099 21 H -0.057508 -0.004850 0.001997 0.001196 0.003109 -0.000131 22 C -0.046016 0.005099 -0.016941 -0.036497 0.345178 -0.035513 23 H 0.003108 -0.000131 0.001195 0.001998 -0.057511 -0.004849 7 8 9 10 11 12 1 C 0.345146 -0.033083 -0.030246 -0.040093 0.001453 0.001702 2 H -0.040287 -0.001173 -0.002442 0.005112 -0.000134 -0.000147 3 C -0.027096 0.005198 -0.004642 -0.033972 0.000929 0.002048 4 C -0.033969 0.000929 0.002048 -0.027093 0.005198 -0.004644 5 C -0.040091 0.001453 0.001702 0.345144 -0.033086 -0.030243 6 H 0.005112 -0.000134 -0.000147 -0.040288 -0.001173 -0.002442 7 C 5.091140 0.360365 0.368169 0.356219 -0.033939 -0.031258 8 H 0.360365 0.591938 -0.035530 -0.033935 -0.010768 0.004329 9 H 0.368169 -0.035530 0.593966 -0.031257 0.004329 -0.011386 10 C 0.356219 -0.033935 -0.031257 5.091140 0.360365 0.368171 11 H -0.033939 -0.010768 0.004329 0.360365 0.591957 -0.035531 12 H -0.031258 0.004329 -0.011386 0.368171 -0.035531 0.593961 13 H 0.003723 -0.000203 0.000531 -0.000184 0.000021 -0.000009 14 H -0.000184 0.000021 -0.000009 0.003723 -0.000203 0.000531 15 C 0.000681 -0.000765 0.000021 0.000682 -0.000765 0.000021 16 H 0.000133 0.000134 -0.000001 0.000133 0.000135 -0.000001 17 H -0.000787 0.000068 -0.000009 -0.000787 0.000068 -0.000009 18 O 0.000974 -0.000426 -0.000017 -0.002283 0.010536 0.000197 19 O -0.002287 0.010543 0.000198 0.000976 -0.000427 -0.000017 20 C -0.025195 -0.010153 0.004409 -0.024059 0.002717 0.000185 21 H 0.005603 0.000249 -0.000132 0.000042 -0.000033 0.000008 22 C -0.024058 0.002717 0.000185 -0.025191 -0.010150 0.004408 23 H 0.000042 -0.000033 0.000008 0.005602 0.000249 -0.000132 13 14 15 16 17 18 1 C -0.044103 0.005338 0.001028 -0.000407 0.002342 -0.001103 2 H -0.006158 -0.000115 -0.000358 -0.000002 0.000069 -0.000069 3 C 0.367414 -0.047116 -0.000137 0.000015 -0.000098 0.000863 4 C -0.047117 0.367414 -0.000137 0.000015 -0.000098 0.002647 5 C 0.005338 -0.044102 0.001024 -0.000407 0.002343 -0.046958 6 H -0.000115 -0.006158 -0.000358 -0.000002 0.000069 0.000887 7 C 0.003723 -0.000184 0.000681 0.000133 -0.000787 0.000974 8 H -0.000203 0.000021 -0.000765 0.000134 0.000068 -0.000426 9 H 0.000531 -0.000009 0.000021 -0.000001 -0.000009 -0.000017 10 C -0.000184 0.003723 0.000682 0.000133 -0.000787 -0.002283 11 H 0.000021 -0.000203 -0.000765 0.000135 0.000068 0.010536 12 H -0.000009 0.000531 0.000021 -0.000001 -0.000009 0.000197 13 H 0.592939 -0.006089 0.000001 0.000000 0.000000 0.000003 14 H -0.006089 0.592938 0.000001 0.000000 0.000000 -0.000059 15 C 0.000001 0.000001 4.658226 0.371263 0.349067 0.254189 16 H 0.000000 0.000000 0.371263 0.609255 -0.063081 -0.035241 17 H 0.000000 0.000000 0.349067 -0.063081 0.679870 -0.051647 18 O 0.000003 -0.000059 0.254189 -0.035241 -0.051647 8.287718 19 O -0.000059 0.000003 0.254183 -0.035240 -0.051650 -0.044882 20 C 0.002536 -0.000003 -0.053443 0.002459 0.002776 -0.030732 21 H 0.000255 0.000005 0.005703 0.000261 -0.000560 0.002503 22 C -0.000003 0.002536 -0.053439 0.002461 0.002772 0.218225 23 H 0.000005 0.000255 0.005705 0.000261 -0.000560 -0.044568 19 20 21 22 23 1 C -0.046961 0.345174 -0.057508 -0.046016 0.003108 2 H 0.000886 -0.035512 -0.004850 0.005099 -0.000131 3 C 0.002647 -0.036495 0.001997 -0.016941 0.001195 4 C 0.000864 -0.016942 0.001196 -0.036497 0.001998 5 C -0.001106 -0.046017 0.003109 0.345178 -0.057511 6 H -0.000069 0.005099 -0.000131 -0.035513 -0.004849 7 C -0.002287 -0.025195 0.005603 -0.024058 0.000042 8 H 0.010543 -0.010153 0.000249 0.002717 -0.000033 9 H 0.000198 0.004409 -0.000132 0.000185 0.000008 10 C 0.000976 -0.024059 0.000042 -0.025191 0.005602 11 H -0.000427 0.002717 -0.000033 -0.010150 0.000249 12 H -0.000017 0.000185 0.000008 0.004408 -0.000132 13 H -0.000059 0.002536 0.000255 -0.000003 0.000005 14 H 0.000003 -0.000003 0.000005 0.002536 0.000255 15 C 0.254183 -0.053443 0.005703 -0.053439 0.005705 16 H -0.035240 0.002459 0.000261 0.002461 0.000261 17 H -0.051650 0.002776 -0.000560 0.002772 -0.000560 18 O -0.044882 -0.030732 0.002503 0.218225 -0.044568 19 O 8.287735 0.218222 -0.044568 -0.030729 0.002504 20 C 0.218222 4.900118 0.374662 0.326231 -0.034527 21 H -0.044568 0.374662 0.609506 -0.034529 -0.005289 22 C -0.030729 0.326231 -0.034529 4.900099 0.374663 23 H 0.002504 -0.034527 -0.005289 0.374663 0.609500 Mulliken charges: 1 1 C -0.145615 2 H 0.129586 3 C -0.118481 4 C -0.118482 5 C -0.145614 6 H 0.129587 7 C -0.278156 8 H 0.148260 9 H 0.140256 10 C -0.278166 11 H 0.148252 12 H 0.140260 13 H 0.131274 14 H 0.131274 15 C 0.207608 16 H 0.147854 17 H 0.129842 18 O -0.520759 19 O -0.520765 20 C 0.128488 21 H 0.142501 22 C 0.128491 23 H 0.142504 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016030 3 C 0.012793 4 C 0.012792 5 C -0.016027 7 C 0.010361 10 C 0.010345 15 C 0.485305 18 O -0.520759 19 O -0.520765 20 C 0.270989 22 C 0.270995 Electronic spatial extent (au): = 1326.6076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3247 Y= 0.0001 Z= 0.0703 Tot= 1.3266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4388 YY= -66.7590 ZZ= -63.3269 XY= -0.0005 XZ= 1.9129 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4028 YY= -1.9174 ZZ= 1.5146 XY= -0.0005 XZ= 1.9129 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.5324 YYY= 0.0020 ZZZ= -2.5079 XYY= -9.6007 XXY= -0.0017 XXZ= 1.4749 XZZ= 6.6371 YZZ= -0.0008 YYZ= -2.7109 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6131 YYYY= -451.2459 ZZZZ= -382.9070 XXXY= -0.0055 XXXZ= 14.8472 YYYX= -0.0022 YYYZ= 0.0007 ZZZX= -8.2197 ZZZY= 0.0020 XXYY= -234.5853 XXZZ= -209.3835 YYZZ= -136.5582 XXYZ= 0.0012 YYXZ= 4.0858 ZZXY= 0.0019 N-N= 6.748879698045D+02 E-N=-2.514946549696D+03 KE= 4.958027567158D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147640 29.026779 2 O -19.147635 29.026742 3 O -10.277608 15.889677 4 O -10.240866 15.887545 5 O -10.240687 15.896303 6 O -10.193829 15.895418 7 O -10.193801 15.886168 8 O -10.185360 15.874841 9 O -10.184533 15.888807 10 O -10.183466 15.882899 11 O -10.183271 15.889413 12 O -1.066309 2.260788 13 O -0.980393 2.721862 14 O -0.861473 1.371669 15 O -0.749006 1.549479 16 O -0.748027 1.508518 17 O -0.740277 1.537492 18 O -0.637898 1.725686 19 O -0.614116 1.558433 20 O -0.590807 1.502558 21 O -0.586804 1.468180 22 O -0.525124 0.984726 23 O -0.506783 1.066381 24 O -0.494691 1.516555 25 O -0.479224 1.456754 26 O -0.448793 1.097911 27 O -0.431529 1.551012 28 O -0.429141 1.413664 29 O -0.406444 1.373411 30 O -0.403206 1.308711 31 O -0.396846 1.173122 32 O -0.384808 1.206145 33 O -0.372658 1.543399 34 O -0.352509 1.597644 35 O -0.328745 2.203130 36 O -0.322462 1.595148 37 O -0.302429 1.499916 38 O -0.301924 1.542473 39 O -0.260439 1.616222 40 O -0.259850 2.124784 41 O -0.236522 1.781013 42 V 0.011886 1.423317 43 V 0.077246 0.940763 44 V 0.096112 1.096233 45 V 0.109640 1.081886 46 V 0.123037 1.951732 47 V 0.131039 1.224242 48 V 0.138523 1.361905 49 V 0.141606 1.031186 50 V 0.154732 1.152911 51 V 0.171259 1.644120 52 V 0.171309 1.261541 53 V 0.172006 1.349977 54 V 0.198120 2.069581 55 V 0.201000 1.224797 56 V 0.210248 1.432648 57 V 0.211889 1.693400 58 V 0.223671 1.658830 59 V 0.226238 1.206403 60 V 0.241441 1.683353 61 V 0.241839 1.597426 62 V 0.253052 1.643033 63 V 0.280061 1.698363 64 V 0.315673 2.574394 65 V 0.344251 1.866740 66 V 0.395244 2.115266 67 V 0.423193 2.128129 68 V 0.485482 1.674937 69 V 0.499628 1.927591 70 V 0.514250 1.794228 71 V 0.532323 1.878813 72 V 0.547092 2.570965 73 V 0.556650 1.998358 74 V 0.562467 2.270227 75 V 0.592609 2.310114 76 V 0.599019 2.407298 77 V 0.604614 2.358304 78 V 0.622993 2.211940 79 V 0.639521 2.529890 80 V 0.640830 2.272522 81 V 0.661985 2.341895 82 V 0.676393 2.501153 83 V 0.678909 2.670072 84 V 0.710156 2.396041 85 V 0.712858 2.250922 86 V 0.767803 2.241991 87 V 0.790317 2.049585 88 V 0.805286 2.668400 89 V 0.809665 2.253119 90 V 0.830076 2.497665 91 V 0.830351 2.673941 92 V 0.839780 2.728259 93 V 0.844609 2.729198 94 V 0.852575 2.506322 95 V 0.860012 2.572004 96 V 0.865435 2.698073 97 V 0.880451 2.623246 98 V 0.897543 2.570785 99 V 0.912445 2.650163 100 V 0.913580 2.394519 101 V 0.931116 2.606460 102 V 0.935424 2.822889 103 V 0.942136 2.780600 104 V 0.961260 2.425130 105 V 1.026166 2.575014 106 V 1.038575 2.763445 107 V 1.074413 2.330748 108 V 1.105144 2.810027 109 V 1.110190 3.124176 110 V 1.160489 2.403392 111 V 1.175557 2.551692 112 V 1.204761 2.580077 113 V 1.222167 2.322024 114 V 1.256572 2.502675 115 V 1.306864 2.577938 116 V 1.332341 2.540557 117 V 1.373928 2.987934 118 V 1.394115 2.868372 119 V 1.490473 2.674581 120 V 1.499103 2.632851 121 V 1.537856 2.719945 122 V 1.580838 2.734933 123 V 1.588295 2.706524 124 V 1.635080 2.841088 125 V 1.642109 2.946820 126 V 1.677806 2.896943 127 V 1.697564 2.990737 128 V 1.719049 3.028194 129 V 1.726495 2.956857 130 V 1.760523 3.065214 131 V 1.777399 3.031692 132 V 1.793428 3.070655 133 V 1.822788 3.308583 134 V 1.827708 3.012119 135 V 1.865390 3.327322 136 V 1.897853 3.231312 137 V 1.923936 3.305615 138 V 1.933324 3.392791 139 V 1.965652 3.819106 140 V 1.990850 3.470752 141 V 2.009125 3.688350 142 V 2.024332 3.455470 143 V 2.047981 3.448197 144 V 2.051280 3.716540 145 V 2.070247 3.485775 146 V 2.100593 3.521749 147 V 2.116205 3.554774 148 V 2.125539 3.538357 149 V 2.186506 3.450868 150 V 2.198402 3.723022 151 V 2.204971 4.012827 152 V 2.232999 3.714734 153 V 2.253062 3.655461 154 V 2.308054 3.760058 155 V 2.349601 3.724902 156 V 2.371475 3.810721 157 V 2.383494 3.773688 158 V 2.409146 3.742801 159 V 2.430012 3.969391 160 V 2.435855 3.892620 161 V 2.448782 3.872972 162 V 2.473282 3.927078 163 V 2.532269 3.954043 164 V 2.576006 4.023679 165 V 2.609275 4.261700 166 V 2.663087 4.190349 167 V 2.666972 4.144769 168 V 2.696388 4.229986 169 V 2.696699 4.168320 170 V 2.729394 4.241554 171 V 2.773764 4.456408 172 V 2.792120 4.320097 173 V 2.824029 4.368333 174 V 2.871519 4.583298 175 V 2.894739 4.659833 176 V 2.910562 4.619527 177 V 2.999365 4.602150 178 V 3.155024 5.082007 179 V 4.001812 10.778278 180 V 4.170892 10.160070 181 V 4.180710 10.561042 182 V 4.265336 10.296259 183 V 4.281080 10.279291 184 V 4.412965 10.670902 185 V 4.427242 10.546628 186 V 4.554625 10.549041 187 V 4.565253 10.641972 188 V 4.709222 11.098308 189 V 5.027949 12.107131 Total kinetic energy from orbitals= 4.958027567158D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002515875 -0.001726059 -0.004919525 2 1 0.000259813 0.008640468 -0.001030835 3 6 0.004453215 0.001296705 0.002746280 4 6 0.004453435 -0.001297717 0.002747442 5 6 -0.002518016 0.001726334 -0.004921642 6 1 0.000259436 -0.008640319 -0.001034275 7 6 0.003433563 -0.007542688 0.007595263 8 1 -0.005280218 0.001230270 -0.003049778 9 1 0.004009649 0.000747913 -0.004170454 10 6 0.003432117 0.007539475 0.007596131 11 1 -0.005279081 -0.001227746 -0.003048765 12 1 0.004011276 -0.000746320 -0.004170776 13 1 -0.006899588 0.000399880 -0.003641877 14 1 -0.006899570 -0.000399108 -0.003642653 15 6 -0.018945627 -0.000000586 -0.022447847 16 1 -0.001014113 0.000000476 0.009696211 17 1 0.007407740 -0.000000535 -0.000064607 18 8 0.003114836 -0.013469431 0.003937525 19 8 0.003113239 0.013469781 0.003932585 20 6 0.012685739 -0.007707035 0.002905126 21 1 -0.006984505 0.006310822 0.006039348 22 6 0.012686392 0.007708067 0.002905465 23 1 -0.006983860 -0.006312645 0.006041658 ------------------------------------------------------------------- Cartesian Forces: Max 0.022447847 RMS 0.006517215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012847091 RMS 0.003021812 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00362 0.00608 0.01171 0.01236 0.01616 Eigenvalues --- 0.01886 0.01899 0.02727 0.03112 0.03627 Eigenvalues --- 0.03944 0.04341 0.04372 0.04909 0.04955 Eigenvalues --- 0.05162 0.05221 0.05498 0.06853 0.07140 Eigenvalues --- 0.07700 0.07745 0.07849 0.07849 0.08415 Eigenvalues --- 0.08422 0.08740 0.09523 0.10095 0.10413 Eigenvalues --- 0.11553 0.12003 0.12054 0.15987 0.15998 Eigenvalues --- 0.16285 0.18942 0.20824 0.23769 0.24150 Eigenvalues --- 0.25459 0.25791 0.27150 0.27720 0.27810 Eigenvalues --- 0.29938 0.32906 0.32906 0.32929 0.32930 Eigenvalues --- 0.33145 0.33145 0.33299 0.33299 0.33705 Eigenvalues --- 0.33789 0.36215 0.36215 0.36248 0.36300 Eigenvalues --- 0.39180 0.39455 0.50953 RFO step: Lambda=-7.74618605D-03 EMin= 3.62380627D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02183826 RMS(Int)= 0.00057726 Iteration 2 RMS(Cart)= 0.00051018 RMS(Int)= 0.00028538 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00028538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09216 -0.00863 0.00000 -0.02563 -0.02563 2.06653 R2 2.86812 0.00120 0.00000 0.00187 0.00183 2.86995 R3 2.93029 -0.00023 0.00000 0.00110 0.00102 2.93131 R4 2.93622 -0.00205 0.00000 -0.00742 -0.00731 2.92890 R5 2.53605 -0.00446 0.00000 -0.01030 -0.01040 2.52566 R6 2.03746 0.00606 0.00000 0.01637 0.01637 2.05384 R7 2.86812 0.00120 0.00000 0.00187 0.00183 2.86995 R8 2.03746 0.00606 0.00000 0.01637 0.01637 2.05384 R9 2.09216 -0.00863 0.00000 -0.02563 -0.02563 2.06653 R10 2.93029 -0.00023 0.00000 0.00109 0.00102 2.93131 R11 2.93622 -0.00205 0.00000 -0.00743 -0.00732 2.92890 R12 2.08797 -0.00613 0.00000 -0.01807 -0.01807 2.06990 R13 2.08530 -0.00556 0.00000 -0.01632 -0.01632 2.06898 R14 2.91781 0.00356 0.00000 0.01773 0.01750 2.93530 R15 2.08797 -0.00613 0.00000 -0.01807 -0.01807 2.06990 R16 2.08530 -0.00556 0.00000 -0.01633 -0.01633 2.06898 R17 2.07830 -0.00390 0.00000 -0.01132 -0.01132 2.06699 R18 2.07688 -0.00108 0.00000 -0.00313 -0.00313 2.07375 R19 2.71811 -0.01285 0.00000 -0.03283 -0.03268 2.68543 R20 2.71811 -0.01285 0.00000 -0.03283 -0.03268 2.68543 R21 2.72796 -0.00488 0.00000 -0.01185 -0.01189 2.71607 R22 2.72798 -0.00488 0.00000 -0.01185 -0.01190 2.71608 R23 2.09175 -0.00843 0.00000 -0.02501 -0.02501 2.06675 R24 2.94220 -0.00486 0.00000 -0.01570 -0.01554 2.92665 R25 2.09176 -0.00843 0.00000 -0.02501 -0.02501 2.06674 A1 1.97468 -0.00101 0.00000 -0.01265 -0.01261 1.96207 A2 1.93134 -0.00010 0.00000 0.00331 0.00319 1.93453 A3 1.92828 -0.00019 0.00000 -0.01037 -0.01039 1.91789 A4 1.87565 0.00148 0.00000 0.01221 0.01225 1.88789 A5 1.84477 0.00103 0.00000 0.01679 0.01681 1.86158 A6 1.90585 -0.00115 0.00000 -0.00841 -0.00846 1.89739 A7 1.99986 -0.00020 0.00000 -0.00588 -0.00594 1.99392 A8 2.07999 0.00512 0.00000 0.03293 0.03296 2.11295 A9 2.20322 -0.00491 0.00000 -0.02698 -0.02696 2.17627 A10 1.99985 -0.00020 0.00000 -0.00588 -0.00594 1.99391 A11 2.20323 -0.00491 0.00000 -0.02699 -0.02696 2.17627 A12 2.08000 0.00512 0.00000 0.03293 0.03296 2.11296 A13 1.97469 -0.00101 0.00000 -0.01265 -0.01261 1.96208 A14 1.87565 0.00148 0.00000 0.01221 0.01225 1.88790 A15 1.84472 0.00103 0.00000 0.01681 0.01683 1.86155 A16 1.93133 -0.00010 0.00000 0.00331 0.00319 1.93452 A17 1.92827 -0.00019 0.00000 -0.01037 -0.01040 1.91788 A18 1.90590 -0.00115 0.00000 -0.00843 -0.00847 1.89742 A19 1.90598 0.00012 0.00000 -0.00074 -0.00068 1.90531 A20 1.91216 -0.00082 0.00000 -0.01313 -0.01309 1.89907 A21 1.91989 -0.00143 0.00000 -0.01051 -0.01053 1.90936 A22 1.85984 -0.00023 0.00000 0.00190 0.00176 1.86160 A23 1.93519 0.00124 0.00000 0.01247 0.01237 1.94756 A24 1.92974 0.00114 0.00000 0.01007 0.00999 1.93973 A25 1.91990 -0.00143 0.00000 -0.01051 -0.01053 1.90937 A26 1.90599 0.00012 0.00000 -0.00074 -0.00068 1.90531 A27 1.91215 -0.00082 0.00000 -0.01312 -0.01308 1.89907 A28 1.93519 0.00124 0.00000 0.01248 0.01237 1.94757 A29 1.92973 0.00114 0.00000 0.01008 0.01000 1.93973 A30 1.85984 -0.00023 0.00000 0.00189 0.00175 1.86159 A31 2.01607 -0.00809 0.00000 -0.07563 -0.07555 1.94052 A32 1.87392 0.00171 0.00000 0.02280 0.02215 1.89607 A33 1.87394 0.00171 0.00000 0.02281 0.02216 1.89609 A34 1.90928 0.00117 0.00000 0.01038 0.01025 1.91953 A35 1.90926 0.00117 0.00000 0.01037 0.01025 1.91951 A36 1.87632 0.00306 0.00000 0.01507 0.01485 1.89117 A37 1.91397 0.00003 0.00000 -0.00706 -0.00685 1.90712 A38 1.91398 0.00003 0.00000 -0.00706 -0.00685 1.90713 A39 1.94812 0.00315 0.00000 0.03339 0.03332 1.98143 A40 1.95067 -0.00278 0.00000 -0.03564 -0.03703 1.91364 A41 1.91475 0.00032 0.00000 -0.00338 -0.00353 1.91122 A42 1.81613 0.00238 0.00000 0.04435 0.04498 1.86111 A43 1.83827 -0.00159 0.00000 -0.00128 -0.00142 1.83685 A44 1.99113 -0.00112 0.00000 -0.03085 -0.03192 1.95921 A45 1.94816 0.00315 0.00000 0.03340 0.03332 1.98148 A46 1.91474 0.00032 0.00000 -0.00338 -0.00352 1.91122 A47 1.95066 -0.00279 0.00000 -0.03566 -0.03705 1.91361 A48 1.83827 -0.00159 0.00000 -0.00129 -0.00142 1.83685 A49 1.81611 0.00238 0.00000 0.04436 0.04500 1.86110 A50 1.99113 -0.00112 0.00000 -0.03085 -0.03192 1.95921 D1 3.13968 0.00114 0.00000 0.01300 0.01289 -3.13062 D2 0.01278 0.00043 0.00000 0.00860 0.00850 0.02128 D3 1.00239 0.00088 0.00000 0.00835 0.00844 1.01083 D4 -2.12451 0.00017 0.00000 0.00395 0.00405 -2.12046 D5 -1.03125 0.00100 0.00000 0.00401 0.00378 -1.02748 D6 2.12503 0.00029 0.00000 -0.00039 -0.00061 2.12442 D7 1.03805 -0.00055 0.00000 -0.00872 -0.00877 1.02928 D8 -0.99289 0.00013 0.00000 -0.00316 -0.00318 -0.99607 D9 -3.11762 0.00016 0.00000 -0.00042 -0.00058 -3.11821 D10 -3.08124 -0.00089 0.00000 -0.01420 -0.01423 -3.09547 D11 1.17101 -0.00021 0.00000 -0.00864 -0.00864 1.16237 D12 -0.95373 -0.00018 0.00000 -0.00590 -0.00604 -0.95977 D13 -1.08811 0.00051 0.00000 0.00764 0.00765 -1.08046 D14 -3.11904 0.00118 0.00000 0.01319 0.01323 -3.10581 D15 1.03941 0.00122 0.00000 0.01593 0.01583 1.05524 D16 -1.13358 -0.00116 0.00000 0.00410 0.00421 -1.12937 D17 0.89231 0.00206 0.00000 0.05820 0.05767 0.94998 D18 3.11883 -0.00128 0.00000 -0.01213 -0.01205 3.10678 D19 3.00749 -0.00047 0.00000 0.01490 0.01507 3.02256 D20 -1.24981 0.00275 0.00000 0.06900 0.06853 -1.18128 D21 0.97671 -0.00058 0.00000 -0.00133 -0.00119 0.97552 D22 0.99443 -0.00216 0.00000 -0.00397 -0.00384 0.99058 D23 3.02031 0.00106 0.00000 0.05013 0.04961 3.06993 D24 -1.03635 -0.00228 0.00000 -0.02020 -0.02011 -1.05646 D25 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D26 -3.12569 -0.00087 0.00000 -0.00537 -0.00517 -3.13086 D27 3.12571 0.00087 0.00000 0.00536 0.00515 3.13087 D28 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -3.13970 -0.00114 0.00000 -0.01299 -0.01288 3.13060 D30 -1.00242 -0.00088 0.00000 -0.00834 -0.00842 -1.01084 D31 1.03126 -0.00100 0.00000 -0.00401 -0.00378 1.02748 D32 -0.01278 -0.00043 0.00000 -0.00860 -0.00850 -0.02128 D33 2.12451 -0.00017 0.00000 -0.00394 -0.00404 2.12046 D34 -2.12500 -0.00029 0.00000 0.00039 0.00060 -2.12440 D35 0.95370 0.00018 0.00000 0.00591 0.00605 0.95975 D36 3.08123 0.00089 0.00000 0.01420 0.01423 3.09546 D37 -1.17103 0.00021 0.00000 0.00864 0.00864 -1.16239 D38 3.11760 -0.00016 0.00000 0.00043 0.00059 3.11819 D39 -1.03805 0.00055 0.00000 0.00873 0.00878 -1.02928 D40 0.99287 -0.00013 0.00000 0.00316 0.00318 0.99606 D41 -1.03940 -0.00122 0.00000 -0.01594 -0.01584 -1.05524 D42 1.08813 -0.00051 0.00000 -0.00765 -0.00766 1.08047 D43 3.11905 -0.00118 0.00000 -0.01321 -0.01325 3.10580 D44 -3.00771 0.00047 0.00000 -0.01483 -0.01500 -3.02271 D45 -0.97691 0.00059 0.00000 0.00140 0.00127 -0.97564 D46 1.24960 -0.00275 0.00000 -0.06894 -0.06847 1.18113 D47 1.13338 0.00116 0.00000 -0.00404 -0.00415 1.12923 D48 -3.11901 0.00128 0.00000 0.01219 0.01212 -3.10689 D49 -0.89250 -0.00206 0.00000 -0.05815 -0.05762 -0.95011 D50 -0.99465 0.00216 0.00000 0.00405 0.00392 -0.99073 D51 1.03615 0.00228 0.00000 0.02028 0.02019 1.05634 D52 -3.02052 -0.00106 0.00000 -0.05007 -0.04955 -3.07007 D53 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D54 -2.11005 -0.00001 0.00000 -0.00025 -0.00017 -2.11022 D55 2.11425 -0.00123 0.00000 -0.01678 -0.01681 2.09744 D56 2.11008 0.00001 0.00000 0.00024 0.00016 2.11024 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.05888 -0.00121 0.00000 -0.01653 -0.01665 -2.07552 D59 -2.11421 0.00123 0.00000 0.01677 0.01680 -2.09740 D60 2.05890 0.00121 0.00000 0.01653 0.01664 2.07554 D61 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D62 2.28805 0.00488 0.00000 0.05142 0.05184 2.33990 D63 -1.79509 -0.00326 0.00000 -0.02057 -0.02068 -1.81577 D64 0.27651 0.00053 0.00000 0.00621 0.00640 0.28291 D65 -2.28792 -0.00488 0.00000 -0.05145 -0.05187 -2.33979 D66 1.79523 0.00326 0.00000 0.02054 0.02066 1.81588 D67 -0.27639 -0.00053 0.00000 -0.00624 -0.00642 -0.28281 D68 1.90856 0.00121 0.00000 0.01108 0.01111 1.91967 D69 -0.16827 0.00011 0.00000 -0.00189 -0.00197 -0.17024 D70 -2.26819 0.00098 0.00000 0.01299 0.01382 -2.25437 D71 -1.90884 -0.00121 0.00000 -0.01100 -0.01103 -1.91987 D72 2.26790 -0.00098 0.00000 -0.01293 -0.01375 2.25415 D73 0.16798 -0.00011 0.00000 0.00195 0.00204 0.17001 D74 0.00013 0.00000 0.00000 -0.00005 -0.00005 0.00008 D75 2.09913 0.00299 0.00000 0.03702 0.03687 2.13600 D76 -2.20359 0.00434 0.00000 0.07432 0.07399 -2.12960 D77 -2.09881 -0.00299 0.00000 -0.03711 -0.03696 -2.13578 D78 0.00018 0.00000 0.00000 -0.00004 -0.00004 0.00014 D79 1.98065 0.00135 0.00000 0.03726 0.03708 2.01773 D80 2.20388 -0.00434 0.00000 -0.07439 -0.07407 2.12981 D81 -1.98031 -0.00135 0.00000 -0.03732 -0.03715 -2.01746 D82 0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00013 Item Value Threshold Converged? Maximum Force 0.012847 0.000450 NO RMS Force 0.003022 0.000300 NO Maximum Displacement 0.102226 0.001800 NO RMS Displacement 0.021913 0.001200 NO Predicted change in Energy=-4.165973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817766 -1.291872 -0.017562 2 1 0 -0.843103 -2.384818 -0.044009 3 6 0 -2.036145 -0.668194 -0.675635 4 6 0 -2.036152 0.668325 -0.675456 5 6 0 -0.817765 1.291830 -0.017229 6 1 0 -0.843091 2.384783 -0.043385 7 6 0 -0.740431 -0.776860 1.443585 8 1 0 0.159881 -1.179924 1.919769 9 1 0 -1.594894 -1.171752 2.002744 10 6 0 -0.740414 0.776436 1.443780 11 1 0 0.159908 1.179366 1.920063 12 1 0 -1.594859 1.171207 2.003053 13 1 0 -2.826913 -1.286718 -1.091980 14 1 0 -2.826924 1.286954 -1.091636 15 6 0 2.295276 0.000044 0.354482 16 1 0 3.349221 0.000049 0.061906 17 1 0 2.186880 0.000013 1.446498 18 8 0 1.671315 1.152315 -0.195401 19 8 0 1.671292 -1.152203 -0.195434 20 6 0 0.420130 -0.774279 -0.793403 21 1 0 0.419189 -1.188384 -1.805649 22 6 0 0.420093 0.774440 -0.793263 23 1 0 0.419001 1.188724 -1.805434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093560 0.000000 3 C 1.518711 2.183827 0.000000 4 C 2.399930 3.338229 1.336519 0.000000 5 C 2.583701 3.676833 2.399925 1.518712 0.000000 6 H 3.676833 4.769601 3.338231 2.183835 1.093560 7 C 1.551183 2.192945 2.486318 2.873637 2.533660 8 H 2.172920 2.512802 3.438099 3.869597 3.288970 9 H 2.167948 2.495179 2.760796 3.279230 3.279247 10 C 2.533654 3.495367 2.873639 2.486320 1.551181 11 H 3.288960 4.191303 3.869597 3.438104 2.172923 12 H 3.279256 4.171441 3.279254 2.760804 2.167941 13 H 2.278393 2.497913 1.086843 2.149648 3.441027 14 H 3.441031 4.302904 2.149649 1.086843 2.278397 15 C 3.390942 3.961790 4.502099 4.502071 3.390856 16 H 4.363388 4.824354 5.476558 5.476545 4.363340 17 H 3.583341 4.133984 4.773247 4.773188 3.583180 18 O 3.493022 4.342411 4.158142 3.769617 2.499346 19 O 2.499311 2.804363 3.769608 4.158111 3.492916 20 C 1.549909 2.179722 2.461384 2.851025 2.530541 21 H 2.176700 2.475523 2.752489 3.279239 3.298479 22 C 2.530544 3.483957 2.850989 2.461357 1.549908 23 H 3.298399 4.179202 3.279075 2.752352 2.176671 6 7 8 9 10 6 H 0.000000 7 C 3.495369 0.000000 8 H 4.191308 1.095342 0.000000 9 H 4.171426 1.094855 1.756755 0.000000 10 C 2.192940 1.553296 2.205548 2.199549 0.000000 11 H 2.512800 2.205552 2.359290 2.934949 1.095344 12 H 2.495162 2.199549 2.934939 2.342959 1.094855 13 H 4.302908 3.323019 4.242992 3.332928 3.878165 14 H 2.497930 3.878160 4.906634 4.139846 3.323024 15 C 3.961644 3.317414 2.898682 4.384438 3.317343 16 H 4.824264 4.386101 3.875033 5.439141 4.386054 17 H 4.133715 3.028645 2.392689 3.998032 3.028513 18 O 2.804340 3.496357 3.492523 4.571789 2.940177 19 O 4.342293 2.940012 2.599849 3.937047 3.496141 20 C 3.483953 2.520124 2.755645 3.469402 2.959150 21 H 4.179288 3.474420 3.734442 4.308210 3.970389 22 C 2.179715 2.959195 3.353773 3.957966 2.520148 23 H 2.475530 3.970381 4.422079 4.912214 3.474424 11 12 13 14 15 11 H 0.000000 12 H 1.756748 0.000000 13 H 4.906636 4.139877 0.000000 14 H 4.243003 3.332939 2.573672 0.000000 15 C 2.898558 4.384354 5.475840 5.475795 0.000000 16 H 3.874953 5.439081 6.413412 6.413389 1.093802 17 H 2.392437 3.997875 5.765212 5.765117 1.097382 18 O 2.600053 3.937189 5.194881 4.588629 1.421066 19 O 3.492252 4.571578 4.588653 5.194864 1.421069 20 C 3.353706 3.957937 3.300762 3.857588 2.330962 21 H 4.422036 4.912258 3.325082 4.144196 3.098101 22 C 2.755686 3.469416 3.857545 3.300730 2.330948 23 H 3.734508 4.308192 4.144006 3.324934 3.098162 16 17 18 19 20 16 H 0.000000 17 H 1.807798 0.000000 18 O 2.051656 2.071097 0.000000 19 O 2.051672 2.071080 2.304519 0.000000 20 C 3.148128 2.956025 2.373781 1.437288 0.000000 21 H 3.672223 3.887605 3.104769 2.040064 1.093676 22 C 3.148140 2.955978 1.437284 2.373784 1.548719 23 H 3.672343 3.887608 2.040055 3.104879 2.208527 21 22 23 21 H 0.000000 22 C 2.208530 0.000000 23 H 2.377108 1.093674 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 -0.801133 -1.291839 -0.028568 2 1 0 -0.826932 -2.384784 -0.054605 3 6 0 -2.029943 -0.668117 -0.666909 4 6 0 -2.029900 0.668403 -0.666726 5 6 0 -0.801037 1.291862 -0.028228 6 1 0 -0.826742 2.384817 -0.053970 7 6 0 -0.700231 -0.776834 1.431144 8 1 0 0.207628 -1.179931 1.892749 9 1 0 -1.545581 -1.171699 2.004007 10 6 0 -0.700156 0.776462 1.431343 11 1 0 0.207742 1.179359 1.893048 12 1 0 -1.545459 1.171261 2.004321 13 1 0 -2.827343 -1.286611 -1.070451 14 1 0 -2.827258 1.287061 -1.070100 15 6 0 2.317548 -0.000033 0.293237 16 1 0 3.366639 -0.000064 -0.016295 17 1 0 2.226773 -0.000064 1.386859 18 8 0 1.684842 1.152262 -0.246511 19 8 0 1.684738 -1.152257 -0.246550 20 6 0 0.424111 -0.774287 -0.824266 21 1 0 0.406834 -1.188389 -1.836367 22 6 0 0.424130 0.774432 -0.824122 23 1 0 0.406732 1.188720 -1.836143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0155256 1.1749381 1.0751560 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 675.8781983053 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= 7.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoprodblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000811 -0.000006 Ang= 0.09 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) = -500.584479740 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000885473 -0.000324521 -0.001143056 2 1 0.000145048 -0.000331845 0.000198680 3 6 0.002328142 -0.003943184 0.000586763 4 6 0.002328512 0.003943354 0.000588923 5 6 -0.000885703 0.000325249 -0.001143103 6 1 0.000144175 0.000331945 0.000198009 7 6 -0.000524565 -0.000846449 0.001521348 8 1 0.000090547 0.000409271 -0.000554817 9 1 -0.000103046 0.000534617 0.000123450 10 6 -0.000524748 0.000846502 0.001522173 11 1 0.000090831 -0.000409298 -0.000555197 12 1 -0.000103100 -0.000534885 0.000123673 13 1 -0.000598437 0.000879965 -0.000144311 14 1 -0.000598335 -0.000879850 -0.000144627 15 6 -0.008710126 -0.000000466 -0.007590182 16 1 0.002119437 -0.000000297 0.001952909 17 1 0.001903509 0.000000571 0.002401242 18 8 -0.002122121 -0.004987014 -0.000164377 19 8 -0.002120001 0.004987180 -0.000168066 20 6 0.004546123 -0.002884908 0.001782187 21 1 -0.000534034 0.000408504 -0.000585585 22 6 0.004545284 0.002884046 0.001779960 23 1 -0.000531915 -0.000408485 -0.000585996 ------------------------------------------------------------------- Cartesian Forces: Max 0.008710126 RMS 0.002199295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005170139 RMS 0.000933242 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= -4.30D-03 DEPred=-4.17D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 5.0454D-01 8.5818D-01 Trust test= 1.03D+00 RLast= 2.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01237 0.01606 Eigenvalues --- 0.01844 0.01947 0.02867 0.03133 0.03600 Eigenvalues --- 0.04167 0.04407 0.04474 0.04916 0.04947 Eigenvalues --- 0.05165 0.05189 0.05475 0.06577 0.06940 Eigenvalues --- 0.07475 0.07645 0.07766 0.07811 0.08227 Eigenvalues --- 0.08403 0.08804 0.09128 0.10022 0.10281 Eigenvalues --- 0.11772 0.12075 0.12173 0.15547 0.15994 Eigenvalues --- 0.16304 0.19037 0.20823 0.23763 0.24186 Eigenvalues --- 0.25280 0.25780 0.27159 0.27772 0.27797 Eigenvalues --- 0.29958 0.32070 0.32906 0.32919 0.32929 Eigenvalues --- 0.33102 0.33145 0.33259 0.33299 0.33722 Eigenvalues --- 0.34337 0.35054 0.36215 0.36223 0.36272 Eigenvalues --- 0.39445 0.39505 0.51683 RFO step: Lambda=-5.80527758D-04 EMin= 3.65387693D-03 Quartic linear search produced a step of 0.11113. Iteration 1 RMS(Cart)= 0.00847531 RMS(Int)= 0.00009924 Iteration 2 RMS(Cart)= 0.00008453 RMS(Int)= 0.00004140 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06653 0.00032 -0.00285 0.00208 -0.00077 2.06576 R2 2.86995 -0.00176 0.00020 -0.00631 -0.00611 2.86384 R3 2.93131 0.00123 0.00011 0.00467 0.00476 2.93608 R4 2.92890 0.00006 -0.00081 0.00068 -0.00012 2.92878 R5 2.52566 0.00264 -0.00116 0.00571 0.00455 2.53021 R6 2.05384 -0.00001 0.00182 -0.00066 0.00116 2.05500 R7 2.86995 -0.00176 0.00020 -0.00631 -0.00611 2.86384 R8 2.05384 -0.00001 0.00182 -0.00066 0.00116 2.05500 R9 2.06653 0.00032 -0.00285 0.00208 -0.00077 2.06576 R10 2.93131 0.00123 0.00011 0.00467 0.00476 2.93607 R11 2.92890 0.00006 -0.00081 0.00068 -0.00012 2.92878 R12 2.06990 -0.00032 -0.00201 -0.00037 -0.00237 2.06752 R13 2.06898 -0.00005 -0.00181 0.00046 -0.00135 2.06762 R14 2.93530 0.00060 0.00194 0.00093 0.00283 2.93814 R15 2.06990 -0.00032 -0.00201 -0.00037 -0.00237 2.06753 R16 2.06898 -0.00005 -0.00181 0.00046 -0.00135 2.06763 R17 2.06699 0.00152 -0.00126 0.00544 0.00418 2.07117 R18 2.07375 0.00220 -0.00035 0.00735 0.00700 2.08075 R19 2.68543 -0.00403 -0.00363 -0.01137 -0.01496 2.67047 R20 2.68543 -0.00403 -0.00363 -0.01137 -0.01496 2.67047 R21 2.71607 -0.00517 -0.00132 -0.01377 -0.01510 2.70097 R22 2.71608 -0.00517 -0.00132 -0.01377 -0.01511 2.70098 R23 2.06675 0.00039 -0.00278 0.00227 -0.00051 2.06624 R24 2.92665 0.00080 -0.00173 0.00682 0.00508 2.93174 R25 2.06674 0.00039 -0.00278 0.00227 -0.00051 2.06624 A1 1.96207 0.00033 -0.00140 0.00446 0.00307 1.96514 A2 1.93453 -0.00006 0.00035 -0.00006 0.00027 1.93479 A3 1.91789 0.00019 -0.00115 0.00238 0.00123 1.91911 A4 1.88789 -0.00007 0.00136 -0.00188 -0.00051 1.88738 A5 1.86158 -0.00063 0.00187 -0.00694 -0.00508 1.85649 A6 1.89739 0.00022 -0.00094 0.00172 0.00078 1.89817 A7 1.99392 0.00015 -0.00066 0.00302 0.00235 1.99627 A8 2.11295 0.00101 0.00366 0.00475 0.00840 2.12136 A9 2.17627 -0.00117 -0.00300 -0.00784 -0.01084 2.16543 A10 1.99391 0.00016 -0.00066 0.00303 0.00236 1.99627 A11 2.17627 -0.00117 -0.00300 -0.00784 -0.01084 2.16543 A12 2.11296 0.00101 0.00366 0.00475 0.00840 2.12136 A13 1.96208 0.00033 -0.00140 0.00446 0.00307 1.96515 A14 1.88790 -0.00007 0.00136 -0.00188 -0.00051 1.88738 A15 1.86155 -0.00063 0.00187 -0.00693 -0.00507 1.85648 A16 1.93452 -0.00006 0.00035 -0.00006 0.00027 1.93479 A17 1.91788 0.00019 -0.00116 0.00238 0.00123 1.91911 A18 1.89742 0.00022 -0.00094 0.00170 0.00076 1.89818 A19 1.90531 -0.00024 -0.00008 -0.00405 -0.00412 1.90119 A20 1.89907 0.00035 -0.00145 0.00582 0.00437 1.90345 A21 1.90936 0.00011 -0.00117 0.00223 0.00106 1.91042 A22 1.86160 0.00026 0.00020 0.00429 0.00447 1.86608 A23 1.94756 -0.00016 0.00137 -0.00464 -0.00329 1.94428 A24 1.93973 -0.00030 0.00111 -0.00344 -0.00234 1.93739 A25 1.90937 0.00011 -0.00117 0.00222 0.00105 1.91042 A26 1.90531 -0.00024 -0.00008 -0.00405 -0.00412 1.90119 A27 1.89907 0.00036 -0.00145 0.00583 0.00438 1.90345 A28 1.94757 -0.00016 0.00138 -0.00465 -0.00329 1.94428 A29 1.93973 -0.00030 0.00111 -0.00344 -0.00234 1.93740 A30 1.86159 0.00026 0.00019 0.00429 0.00448 1.86607 A31 1.94052 -0.00225 -0.00840 -0.02182 -0.03019 1.91032 A32 1.89607 0.00025 0.00246 0.00413 0.00645 1.90253 A33 1.89609 0.00024 0.00246 0.00412 0.00645 1.90254 A34 1.91953 0.00035 0.00114 0.00538 0.00648 1.92601 A35 1.91951 0.00035 0.00114 0.00539 0.00648 1.92599 A36 1.89117 0.00115 0.00165 0.00336 0.00492 1.89609 A37 1.90712 -0.00007 -0.00076 -0.00194 -0.00270 1.90442 A38 1.90713 -0.00007 -0.00076 -0.00194 -0.00271 1.90442 A39 1.98143 -0.00008 0.00370 -0.00480 -0.00110 1.98034 A40 1.91364 0.00000 -0.00412 0.00244 -0.00185 1.91179 A41 1.91122 0.00021 -0.00039 0.00164 0.00124 1.91246 A42 1.86111 0.00054 0.00500 0.00565 0.01074 1.87185 A43 1.83685 -0.00054 -0.00016 -0.00243 -0.00263 1.83422 A44 1.95921 -0.00015 -0.00355 -0.00282 -0.00646 1.95274 A45 1.98148 -0.00008 0.00370 -0.00482 -0.00111 1.98037 A46 1.91122 0.00021 -0.00039 0.00165 0.00124 1.91246 A47 1.91361 0.00000 -0.00412 0.00245 -0.00184 1.91176 A48 1.83685 -0.00054 -0.00016 -0.00243 -0.00263 1.83422 A49 1.86110 0.00054 0.00500 0.00565 0.01073 1.87184 A50 1.95921 -0.00015 -0.00355 -0.00281 -0.00646 1.95275 D1 -3.13062 -0.00010 0.00143 -0.00197 -0.00056 -3.13118 D2 0.02128 0.00007 0.00095 0.00491 0.00587 0.02715 D3 1.01083 -0.00019 0.00094 -0.00350 -0.00255 1.00828 D4 -2.12046 -0.00003 0.00045 0.00338 0.00387 -2.11659 D5 -1.02748 -0.00009 0.00042 -0.00095 -0.00057 -1.02805 D6 2.12442 0.00008 -0.00007 0.00593 0.00585 2.13028 D7 1.02928 0.00018 -0.00097 0.00659 0.00561 1.03488 D8 -0.99607 -0.00019 -0.00035 0.00047 0.00012 -0.99595 D9 -3.11821 -0.00012 -0.00006 -0.00031 -0.00039 -3.11860 D10 -3.09547 0.00051 -0.00158 0.01086 0.00928 -3.08619 D11 1.16237 0.00014 -0.00096 0.00475 0.00379 1.16616 D12 -0.95977 0.00022 -0.00067 0.00396 0.00328 -0.95649 D13 -1.08046 -0.00016 0.00085 0.00258 0.00342 -1.07704 D14 -3.10581 -0.00053 0.00147 -0.00354 -0.00206 -3.10788 D15 1.05524 -0.00045 0.00176 -0.00432 -0.00258 1.05266 D16 -1.12937 -0.00038 0.00047 -0.00269 -0.00223 -1.13160 D17 0.94998 0.00025 0.00641 0.00306 0.00941 0.95938 D18 3.10678 0.00021 -0.00134 0.00224 0.00092 3.10770 D19 3.02256 -0.00050 0.00168 -0.00521 -0.00354 3.01903 D20 -1.18128 0.00013 0.00762 0.00054 0.00810 -1.17318 D21 0.97552 0.00008 -0.00013 -0.00028 -0.00038 0.97514 D22 0.99058 -0.00020 -0.00043 -0.00021 -0.00065 0.98993 D23 3.06993 0.00043 0.00551 0.00554 0.01099 3.08091 D24 -1.05646 0.00038 -0.00223 0.00472 0.00250 -1.05396 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D26 -3.13086 0.00016 -0.00057 0.00708 0.00647 -3.12438 D27 3.13087 -0.00016 0.00057 -0.00709 -0.00648 3.12438 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.13060 0.00010 -0.00143 0.00197 0.00056 3.13117 D30 -1.01084 0.00019 -0.00094 0.00350 0.00256 -1.00828 D31 1.02748 0.00009 -0.00042 0.00095 0.00057 1.02805 D32 -0.02128 -0.00007 -0.00094 -0.00492 -0.00587 -0.02715 D33 2.12046 0.00003 -0.00045 -0.00339 -0.00387 2.11659 D34 -2.12440 -0.00008 0.00007 -0.00594 -0.00586 -2.13026 D35 0.95975 -0.00022 0.00067 -0.00395 -0.00326 0.95648 D36 3.09546 -0.00051 0.00158 -0.01086 -0.00927 3.08619 D37 -1.16239 -0.00014 0.00096 -0.00474 -0.00378 -1.16618 D38 3.11819 0.00012 0.00007 0.00032 0.00040 3.11860 D39 -1.02928 -0.00018 0.00098 -0.00659 -0.00561 -1.03488 D40 0.99606 0.00019 0.00035 -0.00047 -0.00012 0.99594 D41 -1.05524 0.00045 -0.00176 0.00433 0.00259 -1.05266 D42 1.08047 0.00016 -0.00085 -0.00258 -0.00342 1.07705 D43 3.10580 0.00053 -0.00147 0.00354 0.00207 3.10787 D44 -3.02271 0.00050 -0.00167 0.00528 0.00361 -3.01910 D45 -0.97564 -0.00008 0.00014 0.00033 0.00045 -0.97520 D46 1.18113 -0.00013 -0.00761 -0.00047 -0.00802 1.17311 D47 1.12923 0.00038 -0.00046 0.00276 0.00230 1.13153 D48 -3.10689 -0.00021 0.00135 -0.00219 -0.00086 -3.10775 D49 -0.95011 -0.00025 -0.00640 -0.00299 -0.00933 -0.95944 D50 -0.99073 0.00020 0.00044 0.00028 0.00072 -0.99000 D51 1.05634 -0.00038 0.00224 -0.00467 -0.00244 1.05390 D52 -3.07007 -0.00043 -0.00551 -0.00547 -0.01091 -3.08098 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -2.11022 0.00034 -0.00002 0.00659 0.00657 -2.10365 D55 2.09744 0.00032 -0.00187 0.00652 0.00465 2.10209 D56 2.11024 -0.00034 0.00002 -0.00660 -0.00658 2.10366 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07552 -0.00002 -0.00185 -0.00006 -0.00192 -2.07745 D59 -2.09740 -0.00032 0.00187 -0.00654 -0.00466 -2.10207 D60 2.07554 0.00002 0.00185 0.00006 0.00192 2.07746 D61 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D62 2.33990 0.00141 0.00576 0.02611 0.03195 2.37185 D63 -1.81577 -0.00099 -0.00230 0.00519 0.00285 -1.81292 D64 0.28291 0.00035 0.00071 0.01704 0.01781 0.30072 D65 -2.33979 -0.00141 -0.00576 -0.02614 -0.03199 -2.37178 D66 1.81588 0.00099 0.00230 -0.00523 -0.00290 1.81299 D67 -0.28281 -0.00035 -0.00071 -0.01707 -0.01785 -0.30066 D68 1.91967 -0.00019 0.00123 -0.01181 -0.01055 1.90912 D69 -0.17024 -0.00004 -0.00022 -0.00952 -0.00972 -0.17996 D70 -2.25437 0.00014 0.00154 -0.00780 -0.00613 -2.26050 D71 -1.91987 0.00019 -0.00123 0.01189 0.01064 -1.90924 D72 2.25415 -0.00014 -0.00153 0.00789 0.00623 2.26037 D73 0.17001 0.00004 0.00023 0.00961 0.00981 0.17983 D74 0.00008 0.00000 -0.00001 -0.00004 -0.00004 0.00004 D75 2.13600 -0.00030 0.00410 -0.00633 -0.00225 2.13375 D76 -2.12960 -0.00005 0.00822 -0.00243 0.00576 -2.12384 D77 -2.13578 0.00030 -0.00411 0.00624 0.00215 -2.13363 D78 0.00014 0.00000 0.00000 -0.00005 -0.00006 0.00008 D79 2.01773 0.00025 0.00412 0.00385 0.00795 2.02568 D80 2.12981 0.00005 -0.00823 0.00233 -0.00587 2.12395 D81 -2.01746 -0.00025 -0.00413 -0.00396 -0.00807 -2.02553 D82 0.00013 0.00000 0.00000 -0.00006 -0.00006 0.00007 Item Value Threshold Converged? Maximum Force 0.005170 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.059062 0.001800 NO RMS Displacement 0.008499 0.001200 NO Predicted change in Energy=-3.392368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813970 -1.294998 -0.018240 2 1 0 -0.838843 -2.387567 -0.043819 3 6 0 -2.027605 -0.669408 -0.675817 4 6 0 -2.027618 0.669520 -0.675649 5 6 0 -0.813990 1.294965 -0.017920 6 1 0 -0.838874 2.387540 -0.043231 7 6 0 -0.735917 -0.777594 1.444702 8 1 0 0.167846 -1.176835 1.914640 9 1 0 -1.587733 -1.169850 2.008338 10 6 0 -0.735922 0.777202 1.444891 11 1 0 0.167841 1.176336 1.914924 12 1 0 -1.587732 1.169319 2.008634 13 1 0 -2.826862 -1.278562 -1.091372 14 1 0 -2.826885 1.278764 -1.091054 15 6 0 2.275683 0.000014 0.352670 16 1 0 3.340531 0.000039 0.093160 17 1 0 2.165233 -0.000065 1.448202 18 8 0 1.666620 1.147919 -0.202624 19 8 0 1.666618 -1.147826 -0.202765 20 6 0 0.421189 -0.775615 -0.797114 21 1 0 0.411535 -1.183052 -1.811726 22 6 0 0.421160 0.775792 -0.796951 23 1 0 0.411422 1.183444 -1.811475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093152 0.000000 3 C 1.515480 2.182807 0.000000 4 C 2.400929 3.340386 1.338929 0.000000 5 C 2.589962 3.682706 2.400927 1.515480 0.000000 6 H 3.682707 4.775107 3.340386 2.182809 1.093152 7 C 1.553704 2.195063 2.485309 2.873763 2.537884 8 H 2.171163 2.512938 3.433359 3.865059 3.287641 9 H 2.172876 2.501004 2.765613 3.283377 3.283247 10 C 2.537884 3.498945 2.873766 2.485310 1.553702 11 H 3.287639 4.189450 3.865061 3.433361 2.171164 12 H 3.283258 4.174307 3.283395 2.765624 2.172875 13 H 2.281143 2.505888 1.087459 2.146309 3.439040 14 H 3.439041 4.300115 2.146309 1.087459 2.281146 15 C 3.370547 3.944366 4.474841 4.474828 3.370507 16 H 4.353092 4.815246 5.464098 5.464092 4.353069 17 H 3.564120 4.117131 4.747564 4.747535 3.564041 18 O 3.486426 4.336154 4.144139 3.754998 2.491819 19 O 2.491792 2.799921 3.754989 4.144122 3.486374 20 C 1.549846 2.180257 2.454096 2.846020 2.533794 21 H 2.175083 2.477861 2.739256 3.266828 3.295484 22 C 2.533793 3.487357 2.846002 2.454083 1.549846 23 H 3.295444 4.176109 3.266747 2.739186 2.175066 6 7 8 9 10 6 H 0.000000 7 C 3.498945 0.000000 8 H 4.189452 1.094086 0.000000 9 H 4.174296 1.094140 1.758092 0.000000 10 C 2.195061 1.554796 2.203570 2.198651 0.000000 11 H 2.512938 2.203572 2.353171 2.931784 1.094087 12 H 2.501000 2.198653 2.931779 2.339168 1.094140 13 H 4.300117 3.324859 4.244376 3.339979 3.876961 14 H 2.505895 3.876959 4.902303 4.139739 3.324862 15 C 3.944298 3.296505 2.875360 4.363004 3.296473 16 H 4.815204 4.364494 3.843013 5.415195 4.364473 17 H 4.117000 3.003537 2.364721 3.970756 3.003473 18 O 2.799922 3.491914 3.483333 4.566314 2.936655 19 O 4.336099 2.936562 2.594333 3.934497 3.491805 20 C 3.487356 2.522823 2.752956 3.473004 2.962555 21 H 4.176150 3.476401 3.734331 4.311628 3.970492 22 C 2.180255 2.962573 3.351066 3.961164 2.522835 23 H 2.477858 3.970484 4.417485 4.911780 3.476399 11 12 13 14 15 11 H 0.000000 12 H 1.758086 0.000000 13 H 4.902304 4.139759 0.000000 14 H 4.244382 3.339992 2.557326 0.000000 15 C 2.875303 4.362965 5.454904 5.454883 0.000000 16 H 3.842975 5.415166 6.408953 6.408941 1.096014 17 H 2.364597 3.970678 5.744998 5.744951 1.101086 18 O 2.594446 3.934581 5.183538 4.582359 1.413151 19 O 3.483198 4.566206 4.582366 5.183528 1.413154 20 C 3.351037 3.961156 3.299906 3.854460 2.315762 21 H 4.417468 4.911809 3.318922 4.131255 3.091813 22 C 2.752975 3.473013 3.854439 3.299890 2.315755 23 H 3.734358 4.311618 4.131163 3.318844 3.091844 16 17 18 19 20 16 H 0.000000 17 H 1.793729 0.000000 18 O 2.051120 2.071644 0.000000 19 O 2.051134 2.071633 2.295745 0.000000 20 C 3.149093 2.946966 2.367383 1.429295 0.000000 21 H 3.688810 3.886136 3.098044 2.040890 1.093406 22 C 3.149098 2.946941 1.429292 2.367389 1.551408 23 H 3.688870 3.886134 2.040879 3.098109 2.206113 21 22 23 21 H 0.000000 22 C 2.206113 0.000000 23 H 2.366496 1.093405 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 -0.797466 -1.294975 -0.028187 2 1 0 -0.822750 -2.387545 -0.053324 3 6 0 -2.020944 -0.669394 -0.667270 4 6 0 -2.020925 0.669535 -0.667176 5 6 0 -0.797422 1.294987 -0.028012 6 1 0 -0.822663 2.387562 -0.053002 7 6 0 -0.697167 -0.777492 1.433370 8 1 0 0.213628 -1.176728 1.889535 9 1 0 -1.540324 -1.169696 2.009915 10 6 0 -0.697133 0.777304 1.433472 11 1 0 0.213681 1.176443 1.889687 12 1 0 -1.540264 1.169472 2.010080 13 1 0 -2.826441 -1.278552 -1.070590 14 1 0 -2.826401 1.278774 -1.070415 15 6 0 2.297499 -0.000016 0.295631 16 1 0 3.358278 -0.000030 0.019961 17 1 0 2.203719 -0.000032 1.392716 18 8 0 1.680090 1.147873 -0.250402 19 8 0 1.680033 -1.147872 -0.250415 20 6 0 0.425720 -0.775666 -0.825780 21 1 0 0.400630 -1.183159 -1.840105 22 6 0 0.425728 0.775742 -0.825703 23 1 0 0.400576 1.183337 -1.839985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132112 1.1819604 1.0820542 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 676.9957648669 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= 7.19D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoprodblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000087 -0.000006 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584837750 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 -0.001078534 0.000631016 -0.000472145 2 1 0.000153661 -0.000577775 0.000173627 3 6 -0.000026121 -0.000980665 0.000209020 4 6 -0.000025867 0.000980583 0.000209671 5 6 -0.001078108 -0.000630280 -0.000472483 6 1 0.000153344 0.000577677 0.000173580 7 6 -0.000126683 0.000269197 -0.000149723 8 1 0.000382791 -0.000103539 0.000225753 9 1 -0.000299318 -0.000007334 0.000040320 10 6 -0.000125793 -0.000268701 -0.000148779 11 1 0.000382642 0.000103080 0.000225348 12 1 -0.000299573 0.000006963 0.000040104 13 1 0.000170189 0.000434772 0.000043882 14 1 0.000170216 -0.000434661 0.000043902 15 6 0.000149191 -0.000000375 -0.000309651 16 1 0.000797096 -0.000000512 0.000051007 17 1 -0.000103591 0.000000477 0.000830418 18 8 -0.000363579 -0.001329386 -0.000860557 19 8 -0.000362130 0.001330657 -0.000863698 20 6 0.000694117 -0.001369181 0.001091903 21 1 0.000070679 -0.000304302 -0.000585320 22 6 0.000693984 0.001368342 0.001089715 23 1 0.000071386 0.000303947 -0.000585893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369181 RMS 0.000568869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000835873 RMS 0.000268648 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.58D-04 DEPred=-3.39D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.92D-02 DXNew= 8.4853D-01 2.6758D-01 Trust test= 1.06D+00 RLast= 8.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01129 0.01213 0.01609 Eigenvalues --- 0.01831 0.01958 0.02797 0.03133 0.03614 Eigenvalues --- 0.04184 0.04407 0.04464 0.04929 0.04978 Eigenvalues --- 0.05199 0.05201 0.05528 0.06555 0.06886 Eigenvalues --- 0.07453 0.07645 0.07758 0.07801 0.08228 Eigenvalues --- 0.08402 0.08830 0.08857 0.10206 0.10300 Eigenvalues --- 0.11851 0.12038 0.12250 0.14973 0.15984 Eigenvalues --- 0.16299 0.19037 0.20632 0.23733 0.24184 Eigenvalues --- 0.25607 0.25789 0.27218 0.27773 0.27807 Eigenvalues --- 0.30088 0.32722 0.32906 0.32929 0.32948 Eigenvalues --- 0.33101 0.33145 0.33268 0.33299 0.33717 Eigenvalues --- 0.34327 0.35829 0.36180 0.36215 0.36854 Eigenvalues --- 0.38286 0.39419 0.51272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.44384477D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06767 -0.06767 Iteration 1 RMS(Cart)= 0.00273751 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000645 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 2.06576 0.00057 -0.00005 0.00153 0.00148 2.06724 R2 2.86384 -0.00025 -0.00041 -0.00083 -0.00124 2.86260 R3 2.93608 0.00014 0.00032 0.00049 0.00082 2.93689 R4 2.92878 0.00067 -0.00001 0.00251 0.00250 2.93129 R5 2.53021 0.00048 0.00031 0.00090 0.00121 2.53142 R6 2.05500 -0.00039 0.00008 -0.00093 -0.00085 2.05415 R7 2.86384 -0.00025 -0.00041 -0.00083 -0.00124 2.86260 R8 2.05500 -0.00039 0.00008 -0.00093 -0.00085 2.05415 R9 2.06576 0.00057 -0.00005 0.00153 0.00148 2.06724 R10 2.93607 0.00014 0.00032 0.00049 0.00082 2.93689 R11 2.92878 0.00067 -0.00001 0.00251 0.00250 2.93129 R12 2.06752 0.00045 -0.00016 0.00121 0.00105 2.06858 R13 2.06762 0.00026 -0.00009 0.00062 0.00052 2.06815 R14 2.93814 -0.00007 0.00019 -0.00028 -0.00008 2.93805 R15 2.06753 0.00045 -0.00016 0.00121 0.00105 2.06858 R16 2.06763 0.00026 -0.00009 0.00062 0.00052 2.06815 R17 2.07117 0.00076 0.00028 0.00229 0.00258 2.07374 R18 2.08075 0.00084 0.00047 0.00263 0.00311 2.08386 R19 2.67047 -0.00015 -0.00101 -0.00099 -0.00200 2.66847 R20 2.67047 -0.00015 -0.00101 -0.00099 -0.00200 2.66847 R21 2.70097 -0.00039 -0.00102 -0.00128 -0.00230 2.69867 R22 2.70098 -0.00039 -0.00102 -0.00128 -0.00230 2.69867 R23 2.06624 0.00066 -0.00003 0.00182 0.00178 2.06802 R24 2.93174 0.00082 0.00034 0.00328 0.00362 2.93536 R25 2.06624 0.00066 -0.00003 0.00182 0.00178 2.06802 A1 1.96514 0.00014 0.00021 0.00195 0.00215 1.96730 A2 1.93479 -0.00004 0.00002 -0.00151 -0.00149 1.93330 A3 1.91911 -0.00009 0.00008 -0.00048 -0.00039 1.91872 A4 1.88738 -0.00021 -0.00003 -0.00126 -0.00130 1.88609 A5 1.85649 0.00006 -0.00034 0.00061 0.00027 1.85676 A6 1.89817 0.00015 0.00005 0.00074 0.00080 1.89897 A7 1.99627 0.00005 0.00016 0.00027 0.00042 1.99670 A8 2.12136 0.00025 0.00057 0.00209 0.00266 2.12401 A9 2.16543 -0.00030 -0.00073 -0.00234 -0.00307 2.16236 A10 1.99627 0.00005 0.00016 0.00027 0.00043 1.99669 A11 2.16543 -0.00030 -0.00073 -0.00234 -0.00307 2.16236 A12 2.12136 0.00025 0.00057 0.00209 0.00266 2.12401 A13 1.96515 0.00014 0.00021 0.00194 0.00215 1.96730 A14 1.88738 -0.00021 -0.00003 -0.00126 -0.00130 1.88609 A15 1.85648 0.00006 -0.00034 0.00062 0.00028 1.85676 A16 1.93479 -0.00004 0.00002 -0.00150 -0.00149 1.93331 A17 1.91911 -0.00009 0.00008 -0.00047 -0.00039 1.91872 A18 1.89818 0.00015 0.00005 0.00074 0.00079 1.89897 A19 1.90119 0.00004 -0.00028 0.00110 0.00082 1.90201 A20 1.90345 -0.00008 0.00030 -0.00127 -0.00097 1.90247 A21 1.91042 0.00009 0.00007 0.00028 0.00035 1.91077 A22 1.86608 0.00006 0.00030 0.00089 0.00120 1.86727 A23 1.94428 -0.00008 -0.00022 0.00019 -0.00003 1.94425 A24 1.93739 -0.00004 -0.00016 -0.00119 -0.00135 1.93605 A25 1.91042 0.00009 0.00007 0.00028 0.00035 1.91077 A26 1.90119 0.00004 -0.00028 0.00110 0.00082 1.90201 A27 1.90345 -0.00008 0.00030 -0.00127 -0.00097 1.90248 A28 1.94428 -0.00008 -0.00022 0.00019 -0.00003 1.94425 A29 1.93740 -0.00004 -0.00016 -0.00119 -0.00135 1.93605 A30 1.86607 0.00006 0.00030 0.00090 0.00120 1.86727 A31 1.91032 -0.00012 -0.00204 -0.00144 -0.00349 1.90683 A32 1.90253 0.00030 0.00044 0.00225 0.00269 1.90522 A33 1.90254 0.00030 0.00044 0.00225 0.00269 1.90523 A34 1.92601 0.00017 0.00044 0.00062 0.00105 1.92706 A35 1.92599 0.00017 0.00044 0.00062 0.00106 1.92705 A36 1.89609 -0.00082 0.00033 -0.00425 -0.00393 1.89217 A37 1.90442 0.00082 -0.00018 0.00315 0.00295 1.90737 A38 1.90442 0.00082 -0.00018 0.00315 0.00295 1.90737 A39 1.98034 0.00067 -0.00007 0.00567 0.00560 1.98594 A40 1.91179 -0.00013 -0.00013 -0.00108 -0.00121 1.91058 A41 1.91246 -0.00014 0.00008 -0.00061 -0.00052 1.91193 A42 1.87185 -0.00015 0.00073 -0.00119 -0.00047 1.87138 A43 1.83422 -0.00041 -0.00018 -0.00208 -0.00226 1.83196 A44 1.95274 0.00016 -0.00044 -0.00068 -0.00112 1.95162 A45 1.98037 0.00067 -0.00008 0.00565 0.00558 1.98595 A46 1.91246 -0.00014 0.00008 -0.00061 -0.00052 1.91193 A47 1.91176 -0.00013 -0.00012 -0.00107 -0.00120 1.91056 A48 1.83422 -0.00041 -0.00018 -0.00208 -0.00226 1.83195 A49 1.87184 -0.00015 0.00073 -0.00119 -0.00046 1.87137 A50 1.95275 0.00016 -0.00044 -0.00068 -0.00112 1.95163 D1 -3.13118 -0.00010 -0.00004 -0.00112 -0.00116 -3.13234 D2 0.02715 -0.00007 0.00040 -0.00244 -0.00204 0.02511 D3 1.00828 0.00001 -0.00017 0.00040 0.00022 1.00850 D4 -2.11659 0.00004 0.00026 -0.00092 -0.00066 -2.11724 D5 -1.02805 -0.00010 -0.00004 -0.00016 -0.00020 -1.02825 D6 2.13028 -0.00006 0.00040 -0.00148 -0.00108 2.12919 D7 1.03488 -0.00001 0.00038 -0.00203 -0.00165 1.03323 D8 -0.99595 -0.00007 0.00001 -0.00300 -0.00300 -0.99894 D9 -3.11860 -0.00003 -0.00003 -0.00092 -0.00095 -3.11955 D10 -3.08619 -0.00001 0.00063 -0.00143 -0.00080 -3.08699 D11 1.16616 -0.00007 0.00026 -0.00240 -0.00214 1.16402 D12 -0.95649 -0.00002 0.00022 -0.00032 -0.00010 -0.95659 D13 -1.07704 0.00003 0.00023 -0.00098 -0.00075 -1.07779 D14 -3.10788 -0.00003 -0.00014 -0.00196 -0.00210 -3.10997 D15 1.05266 0.00002 -0.00017 0.00013 -0.00005 1.05261 D16 -1.13160 -0.00005 -0.00015 0.00263 0.00248 -1.12912 D17 0.95938 0.00011 0.00064 0.00408 0.00471 0.96409 D18 3.10770 0.00014 0.00006 0.00212 0.00218 3.10988 D19 3.01903 -0.00021 -0.00024 0.00017 -0.00007 3.01896 D20 -1.17318 -0.00005 0.00055 0.00162 0.00217 -1.17101 D21 0.97514 -0.00002 -0.00003 -0.00034 -0.00036 0.97478 D22 0.98993 -0.00007 -0.00004 0.00095 0.00090 0.99083 D23 3.08091 0.00009 0.00074 0.00240 0.00314 3.08405 D24 -1.05396 0.00012 0.00017 0.00044 0.00061 -1.05334 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.12438 0.00003 0.00044 -0.00140 -0.00096 -3.12535 D27 3.12438 -0.00003 -0.00044 0.00140 0.00096 3.12535 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.13117 0.00010 0.00004 0.00113 0.00117 3.13233 D30 -1.00828 -0.00001 0.00017 -0.00039 -0.00022 -1.00850 D31 1.02805 0.00010 0.00004 0.00016 0.00020 1.02825 D32 -0.02715 0.00007 -0.00040 0.00244 0.00204 -0.02511 D33 2.11659 -0.00004 -0.00026 0.00092 0.00066 2.11725 D34 -2.13026 0.00006 -0.00040 0.00147 0.00108 -2.12918 D35 0.95648 0.00002 -0.00022 0.00032 0.00010 0.95659 D36 3.08619 0.00001 -0.00063 0.00143 0.00080 3.08699 D37 -1.16618 0.00007 -0.00026 0.00241 0.00215 -1.16402 D38 3.11860 0.00003 0.00003 0.00092 0.00095 3.11955 D39 -1.03488 0.00001 -0.00038 0.00203 0.00165 -1.03323 D40 0.99594 0.00007 -0.00001 0.00301 0.00300 0.99894 D41 -1.05266 -0.00002 0.00017 -0.00013 0.00005 -1.05261 D42 1.07705 -0.00003 -0.00023 0.00098 0.00075 1.07780 D43 3.10787 0.00003 0.00014 0.00196 0.00210 3.10997 D44 -3.01910 0.00021 0.00024 -0.00013 0.00011 -3.01899 D45 -0.97520 0.00002 0.00003 0.00037 0.00040 -0.97480 D46 1.17311 0.00005 -0.00054 -0.00158 -0.00212 1.17098 D47 1.13153 0.00005 0.00016 -0.00259 -0.00243 1.12910 D48 -3.10775 -0.00014 -0.00006 -0.00209 -0.00215 -3.10990 D49 -0.95944 -0.00011 -0.00063 -0.00404 -0.00467 -0.96412 D50 -0.99000 0.00007 0.00005 -0.00091 -0.00086 -0.99087 D51 1.05390 -0.00012 -0.00017 -0.00041 -0.00058 1.05332 D52 -3.08098 -0.00009 -0.00074 -0.00236 -0.00310 -3.08408 D53 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D54 -2.10365 -0.00006 0.00044 -0.00169 -0.00125 -2.10489 D55 2.10209 -0.00006 0.00031 -0.00216 -0.00184 2.10025 D56 2.10366 0.00006 -0.00045 0.00168 0.00124 2.10490 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07745 0.00000 -0.00013 -0.00047 -0.00060 -2.07805 D59 -2.10207 0.00006 -0.00032 0.00215 0.00183 -2.10024 D60 2.07746 0.00000 0.00013 0.00046 0.00059 2.07806 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D62 2.37185 0.00003 0.00216 0.00755 0.00971 2.38156 D63 -1.81292 0.00018 0.00019 0.00757 0.00776 -1.80516 D64 0.30072 -0.00003 0.00121 0.00601 0.00721 0.30793 D65 -2.37178 -0.00004 -0.00217 -0.00758 -0.00975 -2.38153 D66 1.81299 -0.00018 -0.00020 -0.00760 -0.00780 1.80519 D67 -0.30066 0.00003 -0.00121 -0.00604 -0.00724 -0.30790 D68 1.90912 -0.00013 -0.00071 -0.00289 -0.00361 1.90552 D69 -0.17996 -0.00007 -0.00066 -0.00394 -0.00460 -0.18455 D70 -2.26050 0.00002 -0.00041 -0.00153 -0.00194 -2.26244 D71 -1.90924 0.00013 0.00072 0.00294 0.00367 -1.90557 D72 2.26037 -0.00002 0.00042 0.00159 0.00201 2.26238 D73 0.17983 0.00007 0.00066 0.00400 0.00467 0.18449 D74 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D75 2.13375 0.00048 -0.00015 0.00516 0.00501 2.13876 D76 -2.12384 0.00015 0.00039 0.00221 0.00260 -2.12124 D77 -2.13363 -0.00048 0.00015 -0.00522 -0.00508 -2.13871 D78 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D79 2.02568 -0.00033 0.00054 -0.00299 -0.00245 2.02322 D80 2.12395 -0.00015 -0.00040 -0.00226 -0.00266 2.12129 D81 -2.02553 0.00033 -0.00055 0.00292 0.00237 -2.02316 D82 0.00007 0.00000 0.00000 -0.00003 -0.00004 0.00003 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.012196 0.001800 NO RMS Displacement 0.002737 0.001200 NO Predicted change in Energy=-3.071782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814390 -1.295633 -0.017444 2 1 0 -0.838180 -2.389053 -0.041100 3 6 0 -2.027214 -0.669734 -0.674713 4 6 0 -2.027230 0.669836 -0.674551 5 6 0 -0.814420 1.295605 -0.017133 6 1 0 -0.838233 2.389030 -0.040531 7 6 0 -0.738091 -0.777563 1.445813 8 1 0 0.164993 -1.176968 1.918209 9 1 0 -1.592272 -1.168547 2.007289 10 6 0 -0.738106 0.777188 1.445998 11 1 0 0.164972 1.176499 1.918489 12 1 0 -1.592290 1.168023 2.007574 13 1 0 -2.827357 -1.275874 -1.091792 14 1 0 -2.827387 1.276056 -1.091487 15 6 0 2.279461 -0.000001 0.349297 16 1 0 3.346985 0.000036 0.095074 17 1 0 2.166904 -0.000109 1.446267 18 8 0 1.670214 1.145437 -0.208191 19 8 0 1.670229 -1.145347 -0.208401 20 6 0 0.422314 -0.776569 -0.796716 21 1 0 0.410301 -1.183213 -1.812637 22 6 0 0.422289 0.776755 -0.796542 23 1 0 0.410234 1.183629 -1.812370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093934 0.000000 3 C 1.514825 2.184336 0.000000 4 C 2.401217 3.342439 1.339570 0.000000 5 C 2.591239 3.684813 2.401217 1.514825 0.000000 6 H 3.684813 4.778083 3.342440 2.184336 1.093934 7 C 1.554136 2.194955 2.483967 2.872767 2.538516 8 H 2.172562 2.512847 3.433119 3.865092 3.289137 9 H 2.172739 2.500838 2.762449 3.280413 3.282588 10 C 2.538517 3.499508 2.872768 2.483968 1.554134 11 H 3.289137 4.190401 3.865094 3.433120 2.172562 12 H 3.282594 4.173552 3.280422 2.762455 2.172740 13 H 2.281808 2.509969 1.087009 2.144779 3.437923 14 H 3.437922 4.300381 2.144779 1.087009 2.281809 15 C 3.374178 3.947109 4.477119 4.477113 3.374161 16 H 4.359869 4.820985 5.470208 5.470205 4.359860 17 H 3.564960 4.117019 4.747375 4.747363 3.564927 18 O 3.488332 4.337347 4.145294 3.756964 2.496489 19 O 2.496474 2.804802 3.756959 4.145285 3.488310 20 C 1.551170 2.181721 2.454890 2.847328 2.535974 21 H 2.176057 2.480141 2.738615 3.266586 3.296712 22 C 2.535974 3.490246 2.847321 2.454884 1.551171 23 H 3.296696 4.178515 3.266553 2.738584 2.176049 6 7 8 9 10 6 H 0.000000 7 C 3.499508 0.000000 8 H 4.190402 1.094643 0.000000 9 H 4.173547 1.094417 1.759542 0.000000 10 C 2.194955 1.554751 2.203928 2.197847 0.000000 11 H 2.512849 2.203929 2.353467 2.931728 1.094644 12 H 2.500838 2.197848 2.931725 2.336570 1.094418 13 H 4.300382 3.324573 4.245474 3.337852 3.875617 14 H 2.509970 3.875616 4.902034 4.135699 3.324574 15 C 3.947082 3.303418 2.884044 4.370899 3.303405 16 H 4.820968 4.372299 3.851523 5.423874 4.372291 17 H 4.116965 3.007229 2.369677 3.976354 3.007203 18 O 2.804806 3.497654 3.490104 4.572383 2.944817 19 O 4.337324 2.944774 2.605611 3.943822 3.497607 20 C 3.490245 2.524970 2.756330 3.474859 2.964878 21 H 4.178530 3.478627 3.738907 4.313044 3.972494 22 C 2.181719 2.964885 3.354566 3.962843 2.524975 23 H 2.480136 3.972490 4.421513 4.912489 3.478625 11 12 13 14 15 11 H 0.000000 12 H 1.759539 0.000000 13 H 4.902035 4.135709 0.000000 14 H 4.245476 3.337860 2.551930 0.000000 15 C 2.884022 4.370883 5.457489 5.457479 0.000000 16 H 3.851508 5.423862 6.415535 6.415530 1.097377 17 H 2.369627 3.976321 5.745603 5.745583 1.102729 18 O 2.605664 3.943862 5.183786 4.585377 1.412092 19 O 3.490047 4.572336 4.585379 5.183780 1.412094 20 C 3.354555 3.962841 3.301020 3.854959 2.316334 21 H 4.421507 4.912503 3.318227 4.129247 3.093171 22 C 2.756338 3.474865 3.854952 3.301013 2.316331 23 H 3.738918 4.313040 4.129210 3.318192 3.093185 16 17 18 19 20 16 H 0.000000 17 H 1.793966 0.000000 18 O 2.053162 2.072729 0.000000 19 O 2.053170 2.072723 2.290783 0.000000 20 C 3.154696 2.945752 2.365950 1.428077 0.000000 21 H 3.696424 3.886623 3.095841 2.040202 1.094348 22 C 3.154698 2.945741 1.428076 2.365954 1.553324 23 H 3.696450 3.886622 2.040195 3.095873 2.207730 21 22 23 21 H 0.000000 22 C 2.207728 0.000000 23 H 2.366841 1.094348 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 -0.798490 -1.295617 -0.028800 2 1 0 -0.822591 -2.389038 -0.052060 3 6 0 -2.019379 -0.669755 -0.671001 4 6 0 -2.019370 0.669815 -0.670960 5 6 0 -0.798472 1.295622 -0.028722 6 1 0 -0.822556 2.389045 -0.051921 7 6 0 -0.704002 -0.777416 1.433349 8 1 0 0.204876 -1.176795 1.894521 9 1 0 -1.551146 -1.168334 2.005433 10 6 0 -0.703989 0.777335 1.433394 11 1 0 0.204898 1.176672 1.894589 12 1 0 -1.551121 1.168236 2.005507 13 1 0 -2.824654 -1.275917 -1.078049 14 1 0 -2.824636 1.276013 -1.077973 15 6 0 2.299702 -0.000007 0.299345 16 1 0 3.363984 -0.000013 0.031875 17 1 0 2.200786 -0.000015 1.397629 18 8 0 1.683592 1.145391 -0.250631 19 8 0 1.683566 -1.145392 -0.250635 20 6 0 0.428442 -0.776645 -0.823429 21 1 0 0.403797 -1.183379 -1.839085 22 6 0 0.428445 0.776679 -0.823394 23 1 0 0.403773 1.183462 -1.839030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132535 1.1796438 1.0805680 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 676.7435639799 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= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoprodblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000016 0.001069 -0.000003 Ang= 0.12 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) = -500.584867894 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 -0.000159871 0.000145699 -0.000053114 2 1 0.000020551 -0.000075618 0.000039741 3 6 0.000090635 -0.000018099 0.000019656 4 6 0.000090664 0.000018132 0.000019878 5 6 -0.000159538 -0.000145227 -0.000053539 6 1 0.000020418 0.000075575 0.000039852 7 6 0.000028162 0.000174550 -0.000127951 8 1 0.000094593 -0.000025313 0.000076956 9 1 -0.000028440 -0.000066409 0.000033770 10 6 0.000028655 -0.000174382 -0.000127260 11 1 0.000094538 0.000025064 0.000076706 12 1 -0.000028603 0.000066243 0.000033535 13 1 0.000070098 0.000041965 0.000024595 14 1 0.000070075 -0.000041896 0.000024660 15 6 -0.000031420 -0.000000475 0.000699246 16 1 -0.000180317 -0.000000335 -0.000216073 17 1 -0.000173736 0.000000384 -0.000030811 18 8 -0.000043357 0.000342529 -0.000401590 19 8 -0.000042578 -0.000341462 -0.000403469 20 6 0.000061612 -0.000339048 0.000169013 21 1 0.000058110 -0.000141877 -0.000005707 22 6 0.000061350 0.000338574 0.000167902 23 1 0.000058401 0.000141426 -0.000005998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699246 RMS 0.000160994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000419882 RMS 0.000085148 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.01D-05 DEPred=-3.07D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 8.4853D-01 9.5905D-02 Trust test= 9.81D-01 RLast= 3.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01004 0.01127 0.01609 Eigenvalues --- 0.01827 0.01982 0.02927 0.03134 0.03610 Eigenvalues --- 0.04187 0.04416 0.04490 0.04931 0.04967 Eigenvalues --- 0.05178 0.05191 0.05605 0.06548 0.06887 Eigenvalues --- 0.07483 0.07644 0.07760 0.07813 0.08196 Eigenvalues --- 0.08305 0.08812 0.09472 0.10285 0.10318 Eigenvalues --- 0.11831 0.12025 0.12230 0.14847 0.15986 Eigenvalues --- 0.16316 0.19038 0.20804 0.24195 0.24451 Eigenvalues --- 0.25791 0.25831 0.27765 0.27810 0.28263 Eigenvalues --- 0.30323 0.32820 0.32906 0.32929 0.32948 Eigenvalues --- 0.33094 0.33145 0.33208 0.33299 0.33593 Eigenvalues --- 0.34453 0.35438 0.36153 0.36215 0.36315 Eigenvalues --- 0.38472 0.39407 0.51236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.79512672D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96353 0.05858 -0.02211 Iteration 1 RMS(Cart)= 0.00273734 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06724 0.00007 -0.00007 0.00042 0.00035 2.06758 R2 2.86260 -0.00013 -0.00009 -0.00057 -0.00066 2.86194 R3 2.93689 0.00000 0.00008 -0.00002 0.00006 2.93695 R4 2.93129 -0.00013 -0.00009 0.00012 0.00003 2.93132 R5 2.53142 0.00001 0.00006 -0.00003 0.00003 2.53145 R6 2.05415 -0.00008 0.00006 -0.00035 -0.00029 2.05386 R7 2.86260 -0.00013 -0.00009 -0.00057 -0.00066 2.86194 R8 2.05415 -0.00008 0.00006 -0.00035 -0.00029 2.05386 R9 2.06724 0.00007 -0.00007 0.00042 0.00035 2.06758 R10 2.93689 0.00000 0.00008 -0.00001 0.00006 2.93695 R11 2.93129 -0.00013 -0.00009 0.00012 0.00003 2.93132 R12 2.06858 0.00012 -0.00009 0.00053 0.00044 2.06902 R13 2.06815 0.00006 -0.00005 0.00025 0.00021 2.06835 R14 2.93805 -0.00006 0.00007 -0.00034 -0.00027 2.93778 R15 2.06858 0.00012 -0.00009 0.00053 0.00044 2.06902 R16 2.06815 0.00006 -0.00005 0.00025 0.00021 2.06835 R17 2.07374 -0.00013 0.00000 -0.00001 -0.00002 2.07373 R18 2.08386 -0.00001 0.00004 0.00035 0.00039 2.08425 R19 2.66847 0.00023 -0.00026 0.00041 0.00015 2.66862 R20 2.66847 0.00023 -0.00026 0.00041 0.00015 2.66862 R21 2.69867 -0.00026 -0.00025 -0.00070 -0.00095 2.69772 R22 2.69867 -0.00026 -0.00025 -0.00070 -0.00095 2.69772 R23 2.06802 0.00006 -0.00008 0.00042 0.00035 2.06836 R24 2.93536 0.00042 -0.00002 0.00236 0.00234 2.93770 R25 2.06802 0.00006 -0.00008 0.00042 0.00035 2.06836 A1 1.96730 0.00004 -0.00001 0.00066 0.00065 1.96795 A2 1.93330 0.00000 0.00006 -0.00057 -0.00051 1.93279 A3 1.91872 -0.00002 0.00004 -0.00012 -0.00008 1.91864 A4 1.88609 0.00001 0.00004 0.00031 0.00034 1.88643 A5 1.85676 0.00001 -0.00012 0.00020 0.00008 1.85684 A6 1.89897 -0.00003 -0.00001 -0.00048 -0.00049 1.89848 A7 1.99670 0.00003 0.00004 0.00017 0.00021 1.99690 A8 2.12401 -0.00002 0.00009 0.00028 0.00036 2.12438 A9 2.16236 -0.00001 -0.00013 -0.00044 -0.00057 2.16179 A10 1.99669 0.00003 0.00004 0.00017 0.00021 1.99690 A11 2.16236 -0.00001 -0.00013 -0.00044 -0.00057 2.16179 A12 2.12401 -0.00002 0.00009 0.00028 0.00036 2.12438 A13 1.96730 0.00004 -0.00001 0.00066 0.00065 1.96795 A14 1.88609 0.00001 0.00004 0.00031 0.00034 1.88643 A15 1.85676 0.00001 -0.00012 0.00021 0.00008 1.85684 A16 1.93331 0.00000 0.00006 -0.00057 -0.00051 1.93279 A17 1.91872 -0.00002 0.00004 -0.00012 -0.00008 1.91863 A18 1.89897 -0.00003 -0.00001 -0.00048 -0.00049 1.89848 A19 1.90201 0.00001 -0.00012 0.00036 0.00024 1.90225 A20 1.90247 -0.00003 0.00013 -0.00044 -0.00031 1.90217 A21 1.91077 0.00002 0.00001 0.00013 0.00014 1.91091 A22 1.86727 -0.00001 0.00006 -0.00012 -0.00006 1.86721 A23 1.94425 0.00000 -0.00007 -0.00015 -0.00023 1.94402 A24 1.93605 -0.00001 0.00000 0.00021 0.00020 1.93625 A25 1.91077 0.00002 0.00001 0.00013 0.00014 1.91091 A26 1.90201 0.00001 -0.00012 0.00036 0.00024 1.90225 A27 1.90248 -0.00003 0.00013 -0.00044 -0.00031 1.90217 A28 1.94425 0.00000 -0.00007 -0.00015 -0.00023 1.94402 A29 1.93605 -0.00001 0.00000 0.00021 0.00020 1.93625 A30 1.86727 -0.00001 0.00006 -0.00011 -0.00006 1.86721 A31 1.90683 0.00022 -0.00054 0.00171 0.00117 1.90801 A32 1.90522 -0.00020 0.00004 -0.00124 -0.00120 1.90402 A33 1.90523 -0.00020 0.00004 -0.00125 -0.00120 1.90403 A34 1.92706 -0.00003 0.00010 0.00064 0.00074 1.92780 A35 1.92705 -0.00003 0.00010 0.00064 0.00075 1.92780 A36 1.89217 0.00023 0.00025 -0.00057 -0.00033 1.89184 A37 1.90737 -0.00023 -0.00017 -0.00071 -0.00089 1.90649 A38 1.90737 -0.00023 -0.00017 -0.00071 -0.00089 1.90649 A39 1.98594 -0.00009 -0.00023 0.00021 -0.00002 1.98592 A40 1.91058 0.00005 0.00000 0.00016 0.00017 1.91074 A41 1.91193 -0.00005 0.00005 -0.00037 -0.00032 1.91161 A42 1.87138 -0.00003 0.00025 -0.00056 -0.00031 1.87107 A43 1.83196 0.00009 0.00002 -0.00043 -0.00041 1.83155 A44 1.95162 0.00003 -0.00010 0.00101 0.00091 1.95253 A45 1.98595 -0.00009 -0.00023 0.00020 -0.00003 1.98592 A46 1.91193 -0.00005 0.00005 -0.00037 -0.00032 1.91161 A47 1.91056 0.00005 0.00000 0.00017 0.00017 1.91074 A48 1.83195 0.00009 0.00002 -0.00042 -0.00040 1.83155 A49 1.87137 -0.00003 0.00025 -0.00056 -0.00030 1.87107 A50 1.95163 0.00003 -0.00010 0.00101 0.00091 1.95253 D1 -3.13234 -0.00004 0.00003 -0.00059 -0.00056 -3.13289 D2 0.02511 -0.00001 0.00020 -0.00112 -0.00092 0.02419 D3 1.00850 -0.00006 -0.00006 -0.00052 -0.00058 1.00792 D4 -2.11724 -0.00003 0.00011 -0.00105 -0.00094 -2.11818 D5 -1.02825 -0.00003 -0.00001 -0.00022 -0.00022 -1.02848 D6 2.12919 -0.00001 0.00017 -0.00075 -0.00059 2.12861 D7 1.03323 -0.00001 0.00018 -0.00028 -0.00010 1.03313 D8 -0.99894 0.00000 0.00011 -0.00010 0.00001 -0.99893 D9 -3.11955 0.00001 0.00003 -0.00016 -0.00013 -3.11968 D10 -3.08699 0.00003 0.00023 0.00038 0.00062 -3.08638 D11 1.16402 0.00005 0.00016 0.00057 0.00073 1.16474 D12 -0.95659 0.00006 0.00008 0.00050 0.00058 -0.95601 D13 -1.07779 0.00003 0.00010 0.00053 0.00064 -1.07716 D14 -3.10997 0.00005 0.00003 0.00072 0.00075 -3.10922 D15 1.05261 0.00006 -0.00006 0.00066 0.00060 1.05321 D16 -1.12912 0.00004 -0.00014 0.00008 -0.00006 -1.12918 D17 0.96409 -0.00002 0.00004 -0.00038 -0.00034 0.96375 D18 3.10988 0.00002 -0.00006 0.00074 0.00068 3.11057 D19 3.01896 0.00001 -0.00008 -0.00077 -0.00085 3.01811 D20 -1.17101 -0.00006 0.00010 -0.00123 -0.00113 -1.17214 D21 0.97478 -0.00002 0.00000 -0.00011 -0.00010 0.97467 D22 0.99083 0.00001 -0.00005 -0.00100 -0.00105 0.98979 D23 3.08405 -0.00006 0.00013 -0.00146 -0.00133 3.08272 D24 -1.05334 -0.00001 0.00003 -0.00034 -0.00031 -1.05365 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.12535 0.00003 0.00018 -0.00056 -0.00038 -3.12573 D27 3.12535 -0.00003 -0.00018 0.00056 0.00038 3.12573 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.13233 0.00004 -0.00003 0.00059 0.00056 3.13289 D30 -1.00850 0.00006 0.00006 0.00052 0.00058 -1.00792 D31 1.02825 0.00003 0.00001 0.00022 0.00022 1.02848 D32 -0.02511 0.00001 -0.00020 0.00112 0.00092 -0.02419 D33 2.11725 0.00003 -0.00011 0.00105 0.00094 2.11819 D34 -2.12918 0.00001 -0.00017 0.00075 0.00058 -2.12860 D35 0.95659 -0.00006 -0.00008 -0.00050 -0.00058 0.95601 D36 3.08699 -0.00003 -0.00023 -0.00038 -0.00062 3.08637 D37 -1.16402 -0.00005 -0.00016 -0.00056 -0.00072 -1.16475 D38 3.11955 -0.00001 -0.00003 0.00016 0.00013 3.11968 D39 -1.03323 0.00001 -0.00018 0.00028 0.00010 -1.03314 D40 0.99894 0.00000 -0.00011 0.00010 -0.00001 0.99893 D41 -1.05261 -0.00006 0.00006 -0.00066 -0.00060 -1.05321 D42 1.07780 -0.00003 -0.00010 -0.00054 -0.00064 1.07716 D43 3.10997 -0.00005 -0.00003 -0.00072 -0.00075 3.10922 D44 -3.01899 -0.00001 0.00008 0.00079 0.00086 -3.01812 D45 -0.97480 0.00002 0.00000 0.00012 0.00012 -0.97468 D46 1.17098 0.00006 -0.00010 0.00125 0.00115 1.17213 D47 1.12910 -0.00004 0.00014 -0.00007 0.00007 1.12917 D48 -3.10990 -0.00002 0.00006 -0.00073 -0.00067 -3.11058 D49 -0.96412 0.00002 -0.00004 0.00039 0.00036 -0.96376 D50 -0.99087 -0.00001 0.00005 0.00101 0.00106 -0.98980 D51 1.05332 0.00001 -0.00003 0.00035 0.00032 1.05364 D52 -3.08408 0.00006 -0.00013 0.00147 0.00135 -3.08273 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10489 -0.00004 0.00019 -0.00044 -0.00025 -2.10514 D55 2.10025 -0.00002 0.00017 -0.00033 -0.00016 2.10008 D56 2.10490 0.00004 -0.00019 0.00044 0.00025 2.10515 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07805 0.00001 -0.00002 0.00011 0.00009 -2.07796 D59 -2.10024 0.00002 -0.00017 0.00033 0.00016 -2.10008 D60 2.07806 -0.00001 0.00002 -0.00011 -0.00009 2.07796 D61 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.38156 -0.00006 0.00035 0.00550 0.00585 2.38742 D63 -1.80516 0.00006 -0.00022 0.00722 0.00700 -1.79816 D64 0.30793 0.00015 0.00013 0.00804 0.00817 0.31610 D65 -2.38153 0.00006 -0.00035 -0.00552 -0.00587 -2.38740 D66 1.80519 -0.00006 0.00022 -0.00724 -0.00702 1.79817 D67 -0.30790 -0.00015 -0.00013 -0.00805 -0.00819 -0.31609 D68 1.90552 -0.00011 -0.00010 -0.00538 -0.00548 1.90003 D69 -0.18455 -0.00006 -0.00005 -0.00476 -0.00480 -0.18936 D70 -2.26244 -0.00013 -0.00006 -0.00544 -0.00550 -2.26794 D71 -1.90557 0.00011 0.00010 0.00541 0.00551 -1.90006 D72 2.26238 0.00013 0.00006 0.00547 0.00553 2.26791 D73 0.18449 0.00006 0.00005 0.00479 0.00484 0.18933 D74 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D75 2.13876 -0.00008 -0.00023 -0.00023 -0.00046 2.13830 D76 -2.12124 -0.00005 0.00003 -0.00064 -0.00060 -2.12184 D77 -2.13871 0.00008 0.00023 0.00020 0.00043 -2.13828 D78 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D79 2.02322 0.00003 0.00027 -0.00043 -0.00017 2.02306 D80 2.12129 0.00005 -0.00003 0.00061 0.00058 2.12187 D81 -2.02316 -0.00003 -0.00026 0.00039 0.00013 -2.02303 D82 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.021369 0.001800 NO RMS Displacement 0.002739 0.001200 NO Predicted change in Energy=-5.261643D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814054 -1.295782 -0.018000 2 1 0 -0.837711 -2.389405 -0.040911 3 6 0 -2.027035 -0.669745 -0.674039 4 6 0 -2.027053 0.669842 -0.673880 5 6 0 -0.814087 1.295756 -0.017694 6 1 0 -0.837772 2.389384 -0.040349 7 6 0 -0.735508 -0.777488 1.445092 8 1 0 0.168457 -1.176745 1.916471 9 1 0 -1.588932 -1.168720 2.007757 10 6 0 -0.735526 0.777120 1.445275 11 1 0 0.168430 1.176288 1.916747 12 1 0 -1.588957 1.168200 2.008036 13 1 0 -2.827559 -1.275288 -1.090848 14 1 0 -2.827591 1.275463 -1.090547 15 6 0 2.275113 -0.000007 0.351791 16 1 0 3.343925 0.000033 0.103075 17 1 0 2.155595 -0.000127 1.448232 18 8 0 1.669972 1.145366 -0.210485 19 8 0 1.669997 -1.145276 -0.210727 20 6 0 0.422154 -0.777186 -0.798402 21 1 0 0.409892 -1.184817 -1.814121 22 6 0 0.422131 0.777376 -0.798224 23 1 0 0.409844 1.185240 -1.813849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094118 0.000000 3 C 1.514475 2.184622 0.000000 4 C 2.401088 3.342780 1.339587 0.000000 5 C 2.591538 3.685310 2.401089 1.514475 0.000000 6 H 3.685310 4.778788 3.342780 2.184622 1.094118 7 C 1.554168 2.194750 2.484022 2.872785 2.538554 8 H 2.172942 2.512820 3.433362 3.865239 3.289324 9 H 2.172619 2.500289 2.762778 3.280768 3.282755 10 C 2.538555 3.499438 2.872787 2.484022 1.554167 11 H 3.289324 4.190335 3.865240 3.433363 2.172941 12 H 3.282758 4.173620 3.280774 2.762781 2.172619 13 H 2.281584 2.510601 1.086854 2.144342 3.437441 14 H 3.437440 4.300304 2.144342 1.086854 2.281584 15 C 3.370272 3.943744 4.473182 4.473179 3.370264 16 H 4.356900 4.818322 5.468064 5.468062 4.356896 17 H 3.556315 4.109268 4.737808 4.737802 3.556299 18 O 3.488071 4.337262 4.144560 3.756175 2.496064 19 O 2.496058 2.804513 3.756173 4.144556 3.488061 20 C 1.551186 2.181812 2.454697 2.847457 2.536708 21 H 2.176329 2.480286 2.739289 3.267815 3.298260 22 C 2.536708 3.491307 2.847454 2.454695 1.551187 23 H 3.298253 4.180645 3.267800 2.739275 2.176326 6 7 8 9 10 6 H 0.000000 7 C 3.499438 0.000000 8 H 4.190337 1.094878 0.000000 9 H 4.173618 1.094526 1.759777 0.000000 10 C 2.194750 1.554607 2.203815 2.197949 0.000000 11 H 2.512821 2.203815 2.353033 2.931837 1.094879 12 H 2.500289 2.197949 2.931835 2.336921 1.094526 13 H 4.300304 3.324977 4.246150 3.338699 3.875680 14 H 2.510600 3.875679 4.902223 4.136158 3.324978 15 C 3.943731 3.296002 2.875924 4.363366 3.295995 16 H 4.818315 4.364324 3.841459 5.415430 4.364320 17 H 4.109244 2.993790 2.356353 3.962343 2.993778 18 O 2.804516 3.496375 3.488652 4.571220 2.943395 19 O 4.337252 2.943376 2.603956 3.942441 3.496354 20 C 3.491306 2.524569 2.755820 3.474521 2.964823 21 H 4.180651 3.478553 3.738405 4.313039 3.973014 22 C 2.181811 2.964826 3.354476 3.962978 2.524571 23 H 2.480284 3.973013 4.421825 4.913340 3.478552 11 12 13 14 15 11 H 0.000000 12 H 1.759775 0.000000 13 H 4.902224 4.136163 0.000000 14 H 4.246151 3.338702 2.550751 0.000000 15 C 2.875912 4.363358 5.453880 5.453876 0.000000 16 H 3.841451 5.415424 6.413977 6.413974 1.097369 17 H 2.356328 3.962328 5.736270 5.736260 1.102936 18 O 2.603979 3.942458 5.182894 4.584704 1.412172 19 O 3.488626 4.571199 4.584705 5.182892 1.412173 20 C 3.354470 3.962977 3.300646 3.854811 2.315255 21 H 4.421821 4.913346 3.318493 4.130114 3.094188 22 C 2.755824 3.474523 3.854807 3.300643 2.315254 23 H 3.738410 4.313038 4.130097 3.318478 3.094194 16 17 18 19 20 16 H 0.000000 17 H 1.794875 0.000000 18 O 2.052370 2.073482 0.000000 19 O 2.052374 2.073480 2.290642 0.000000 20 C 3.154913 2.942109 2.366200 1.427573 0.000000 21 H 3.699737 3.885089 3.096644 2.039681 1.094531 22 C 3.154913 2.942104 1.427572 2.366202 1.554561 23 H 3.699749 3.885089 2.039678 3.096658 2.209615 21 22 23 21 H 0.000000 22 C 2.209615 0.000000 23 H 2.370058 1.094531 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 -0.798212 -1.295768 -0.028589 2 1 0 -0.822175 -2.389393 -0.051083 3 6 0 -2.019428 -0.669780 -0.669218 4 6 0 -2.019424 0.669807 -0.669200 5 6 0 -0.798203 1.295770 -0.028555 6 1 0 -0.822159 2.389396 -0.051022 7 6 0 -0.701062 -0.777321 1.433331 8 1 0 0.208817 -1.176544 1.893220 9 1 0 -1.547269 -1.168482 2.006843 10 6 0 -0.701056 0.777286 1.433351 11 1 0 0.208828 1.176489 1.893250 12 1 0 -1.547256 1.168439 2.006876 13 1 0 -2.825195 -1.275354 -1.075752 14 1 0 -2.825187 1.275397 -1.075718 15 6 0 2.295426 -0.000003 0.301757 16 1 0 3.360989 -0.000006 0.039472 17 1 0 2.189859 -0.000006 1.399630 18 8 0 1.683202 1.145321 -0.252900 19 8 0 1.683190 -1.145322 -0.252901 20 6 0 0.427981 -0.777273 -0.824701 21 1 0 0.402799 -1.185011 -1.840139 22 6 0 0.427983 0.777288 -0.824686 23 1 0 0.402789 1.185047 -1.840115 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0125971 1.1808222 1.0815951 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 676.8585076534 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= 7.24D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoprodblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000280 -0.000001 Ang= 0.03 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) = -500.584874469 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.000005428 0.000028179 0.000019949 2 1 -0.000011625 0.000041481 -0.000006251 3 6 0.000027751 0.000068479 0.000015426 4 6 0.000027738 -0.000068463 0.000015449 5 6 0.000005619 -0.000027974 0.000019592 6 1 -0.000011642 -0.000041492 -0.000006152 7 6 -0.000013046 0.000063506 -0.000002519 8 1 -0.000070060 -0.000016960 -0.000004717 9 1 0.000025175 -0.000018248 0.000023349 10 6 -0.000012882 -0.000063525 -0.000002112 11 1 -0.000070091 0.000016893 -0.000004831 12 1 0.000025113 0.000018212 0.000023231 13 1 0.000006236 -0.000049089 -0.000004581 14 1 0.000006206 0.000049114 -0.000004557 15 6 0.000335524 -0.000000386 0.000481192 16 1 -0.000195633 -0.000000158 -0.000012899 17 1 -0.000118044 0.000000185 -0.000206122 18 8 0.000145790 0.000245560 -0.000228136 19 8 0.000146187 -0.000244904 -0.000228901 20 6 -0.000164804 0.000017770 -0.000031288 21 1 0.000037978 -0.000003571 0.000088336 22 6 -0.000165010 -0.000017947 -0.000031680 23 1 0.000038092 0.000003338 0.000088220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481192 RMS 0.000109429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000192755 RMS 0.000044830 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.58D-06 DEPred=-5.26D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 8.4853D-01 6.8065D-02 Trust test= 1.25D+00 RLast= 2.27D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00560 0.00616 0.01126 0.01609 Eigenvalues --- 0.01826 0.01987 0.02934 0.03135 0.03612 Eigenvalues --- 0.04185 0.04417 0.04612 0.04932 0.05008 Eigenvalues --- 0.05190 0.05242 0.05799 0.06549 0.06822 Eigenvalues --- 0.07392 0.07645 0.07761 0.07822 0.08190 Eigenvalues --- 0.08766 0.09066 0.09377 0.10279 0.10341 Eigenvalues --- 0.11826 0.12076 0.12230 0.15325 0.15987 Eigenvalues --- 0.16312 0.19036 0.20871 0.24058 0.24194 Eigenvalues --- 0.25732 0.25791 0.27771 0.27810 0.28559 Eigenvalues --- 0.30159 0.32493 0.32906 0.32929 0.32935 Eigenvalues --- 0.33145 0.33155 0.33299 0.33318 0.33805 Eigenvalues --- 0.34926 0.35792 0.36139 0.36215 0.37604 Eigenvalues --- 0.39394 0.43362 0.51915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.17619344D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44078 -0.38452 -0.07785 0.02158 Iteration 1 RMS(Cart)= 0.00231576 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06758 -0.00004 0.00025 -0.00014 0.00012 2.06770 R2 2.86194 -0.00005 -0.00023 -0.00033 -0.00056 2.86138 R3 2.93695 0.00001 -0.00003 0.00018 0.00015 2.93710 R4 2.93132 0.00004 0.00016 0.00022 0.00038 2.93169 R5 2.53145 -0.00007 -0.00002 0.00012 0.00011 2.53156 R6 2.05386 0.00002 -0.00020 0.00009 -0.00011 2.05375 R7 2.86194 -0.00005 -0.00023 -0.00033 -0.00056 2.86138 R8 2.05386 0.00002 -0.00020 0.00009 -0.00011 2.05375 R9 2.06758 -0.00004 0.00025 -0.00014 0.00012 2.06770 R10 2.93695 0.00001 -0.00003 0.00018 0.00015 2.93710 R11 2.93132 0.00004 0.00016 0.00022 0.00038 2.93170 R12 2.06902 -0.00005 0.00031 -0.00026 0.00005 2.06907 R13 2.06835 0.00000 0.00015 -0.00001 0.00013 2.06849 R14 2.93778 -0.00002 -0.00019 -0.00019 -0.00038 2.93740 R15 2.06902 -0.00005 0.00031 -0.00026 0.00005 2.06907 R16 2.06835 0.00000 0.00015 -0.00001 0.00013 2.06849 R17 2.07373 -0.00019 0.00005 -0.00058 -0.00053 2.07319 R18 2.08425 -0.00019 0.00020 -0.00054 -0.00034 2.08391 R19 2.66862 0.00017 0.00028 0.00027 0.00055 2.66917 R20 2.66862 0.00017 0.00028 0.00027 0.00055 2.66917 R21 2.69772 0.00012 -0.00022 -0.00002 -0.00025 2.69747 R22 2.69772 0.00012 -0.00022 -0.00002 -0.00025 2.69747 R23 2.06836 -0.00008 0.00026 -0.00029 -0.00003 2.06834 R24 2.93770 0.00006 0.00112 0.00021 0.00133 2.93903 R25 2.06836 -0.00008 0.00026 -0.00029 -0.00003 2.06834 A1 1.96795 -0.00001 0.00034 -0.00014 0.00020 1.96815 A2 1.93279 0.00000 -0.00032 -0.00003 -0.00034 1.93245 A3 1.91864 -0.00002 -0.00008 0.00000 -0.00008 1.91855 A4 1.88643 -0.00002 0.00009 -0.00024 -0.00015 1.88628 A5 1.85684 -0.00001 0.00016 -0.00049 -0.00033 1.85651 A6 1.89848 0.00006 -0.00019 0.00092 0.00073 1.89921 A7 1.99690 0.00001 0.00006 -0.00001 0.00005 1.99696 A8 2.12438 -0.00005 0.00013 -0.00010 0.00003 2.12441 A9 2.16179 0.00004 -0.00019 0.00011 -0.00008 2.16171 A10 1.99690 0.00001 0.00006 -0.00001 0.00005 1.99696 A11 2.16179 0.00004 -0.00019 0.00011 -0.00008 2.16171 A12 2.12438 -0.00005 0.00013 -0.00010 0.00003 2.12441 A13 1.96795 -0.00001 0.00034 -0.00014 0.00020 1.96815 A14 1.88643 -0.00002 0.00009 -0.00024 -0.00015 1.88628 A15 1.85684 -0.00001 0.00016 -0.00049 -0.00032 1.85651 A16 1.93279 0.00000 -0.00032 -0.00003 -0.00035 1.93245 A17 1.91863 -0.00002 -0.00008 0.00000 -0.00008 1.91856 A18 1.89848 0.00006 -0.00019 0.00092 0.00073 1.89921 A19 1.90225 0.00000 0.00024 -0.00012 0.00012 1.90237 A20 1.90217 0.00001 -0.00029 0.00026 -0.00002 1.90214 A21 1.91091 -0.00001 0.00006 -0.00003 0.00004 1.91095 A22 1.86721 -0.00002 -0.00006 -0.00041 -0.00047 1.86674 A23 1.94402 0.00002 -0.00003 0.00028 0.00025 1.94427 A24 1.93625 0.00001 0.00006 0.00000 0.00007 1.93632 A25 1.91091 -0.00001 0.00006 -0.00003 0.00004 1.91095 A26 1.90225 0.00000 0.00024 -0.00012 0.00012 1.90237 A27 1.90217 0.00001 -0.00029 0.00026 -0.00002 1.90214 A28 1.94402 0.00002 -0.00003 0.00028 0.00025 1.94427 A29 1.93625 0.00001 0.00006 0.00000 0.00007 1.93632 A30 1.86721 -0.00002 -0.00006 -0.00041 -0.00047 1.86674 A31 1.90801 0.00010 0.00097 0.00051 0.00148 1.90948 A32 1.90402 -0.00003 -0.00052 -0.00001 -0.00052 1.90350 A33 1.90403 -0.00003 -0.00052 -0.00001 -0.00053 1.90350 A34 1.92780 -0.00002 0.00025 -0.00007 0.00018 1.92798 A35 1.92780 -0.00002 0.00025 -0.00007 0.00019 1.92799 A36 1.89184 0.00001 -0.00047 -0.00035 -0.00083 1.89100 A37 1.90649 -0.00005 -0.00017 -0.00089 -0.00107 1.90541 A38 1.90649 -0.00005 -0.00017 -0.00089 -0.00107 1.90541 A39 1.98592 0.00003 0.00033 0.00089 0.00123 1.98714 A40 1.91074 0.00001 0.00005 -0.00005 0.00000 1.91074 A41 1.91161 -0.00003 -0.00020 -0.00010 -0.00030 1.91131 A42 1.87107 -0.00005 -0.00039 -0.00056 -0.00095 1.87012 A43 1.83155 0.00004 -0.00025 -0.00006 -0.00031 1.83124 A44 1.95253 0.00001 0.00048 -0.00013 0.00035 1.95288 A45 1.98592 0.00003 0.00032 0.00089 0.00122 1.98714 A46 1.91161 -0.00003 -0.00020 -0.00010 -0.00030 1.91131 A47 1.91074 0.00001 0.00005 -0.00005 0.00000 1.91074 A48 1.83155 0.00004 -0.00025 -0.00006 -0.00031 1.83124 A49 1.87107 -0.00005 -0.00039 -0.00055 -0.00094 1.87012 A50 1.95253 0.00001 0.00048 -0.00013 0.00035 1.95288 D1 -3.13289 0.00000 -0.00030 -0.00008 -0.00038 -3.13327 D2 0.02419 0.00000 -0.00065 -0.00020 -0.00085 0.02334 D3 1.00792 0.00002 -0.00019 0.00022 0.00003 1.00795 D4 -2.11818 0.00002 -0.00054 0.00010 -0.00044 -2.11862 D5 -1.02848 -0.00004 -0.00010 -0.00048 -0.00058 -1.02906 D6 2.12861 -0.00004 -0.00045 -0.00060 -0.00105 2.12756 D7 1.03313 0.00000 -0.00026 -0.00009 -0.00035 1.03279 D8 -0.99893 0.00002 -0.00016 0.00032 0.00016 -0.99877 D9 -3.11968 0.00001 -0.00010 0.00017 0.00006 -3.11962 D10 -3.08638 -0.00003 0.00003 -0.00045 -0.00042 -3.08680 D11 1.16474 0.00000 0.00012 -0.00003 0.00009 1.16483 D12 -0.95601 -0.00001 0.00018 -0.00019 -0.00001 -0.95602 D13 -1.07716 -0.00002 0.00016 -0.00067 -0.00050 -1.07766 D14 -3.10922 0.00001 0.00026 -0.00026 0.00000 -3.10922 D15 1.05321 0.00000 0.00032 -0.00041 -0.00009 1.05312 D16 -1.12918 0.00003 0.00016 0.00033 0.00049 -1.12869 D17 0.96375 -0.00002 -0.00009 0.00018 0.00009 0.96384 D18 3.11057 -0.00001 0.00040 -0.00008 0.00032 3.11089 D19 3.01811 0.00006 -0.00030 0.00080 0.00050 3.01861 D20 -1.17214 0.00001 -0.00055 0.00065 0.00010 -1.17205 D21 0.97467 0.00001 -0.00006 0.00039 0.00033 0.97500 D22 0.98979 0.00005 -0.00040 0.00088 0.00048 0.99026 D23 3.08272 0.00001 -0.00065 0.00072 0.00008 3.08280 D24 -1.05365 0.00001 -0.00015 0.00046 0.00031 -1.05334 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.12573 0.00000 -0.00036 -0.00012 -0.00048 -3.12620 D27 3.12573 0.00000 0.00036 0.00012 0.00048 3.12620 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.13289 0.00000 0.00030 0.00008 0.00038 3.13328 D30 -1.00792 -0.00002 0.00019 -0.00022 -0.00003 -1.00795 D31 1.02848 0.00004 0.00010 0.00048 0.00058 1.02906 D32 -0.02419 0.00000 0.00065 0.00020 0.00085 -0.02334 D33 2.11819 -0.00002 0.00053 -0.00010 0.00044 2.11862 D34 -2.12860 0.00004 0.00044 0.00060 0.00104 -2.12756 D35 0.95601 0.00001 -0.00018 0.00019 0.00001 0.95602 D36 3.08637 0.00003 -0.00003 0.00045 0.00042 3.08680 D37 -1.16475 0.00000 -0.00012 0.00004 -0.00008 -1.16483 D38 3.11968 -0.00001 0.00010 -0.00017 -0.00006 3.11962 D39 -1.03314 0.00000 0.00026 0.00009 0.00035 -1.03279 D40 0.99893 -0.00002 0.00017 -0.00032 -0.00015 0.99877 D41 -1.05321 0.00000 -0.00032 0.00041 0.00009 -1.05312 D42 1.07716 0.00002 -0.00017 0.00067 0.00050 1.07766 D43 3.10922 -0.00001 -0.00026 0.00026 0.00000 3.10922 D44 -3.01812 -0.00006 0.00031 -0.00079 -0.00048 -3.01860 D45 -0.97468 -0.00001 0.00006 -0.00038 -0.00031 -0.97500 D46 1.17213 -0.00001 0.00056 -0.00064 -0.00008 1.17205 D47 1.12917 -0.00003 -0.00015 -0.00032 -0.00047 1.12870 D48 -3.11058 0.00001 -0.00040 0.00009 -0.00031 -3.11089 D49 -0.96376 0.00002 0.00010 -0.00017 -0.00007 -0.96384 D50 -0.98980 -0.00005 0.00041 -0.00087 -0.00046 -0.99026 D51 1.05364 -0.00001 0.00016 -0.00045 -0.00030 1.05334 D52 -3.08273 -0.00001 0.00065 -0.00071 -0.00006 -3.08279 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10514 0.00000 -0.00032 -0.00002 -0.00034 -2.10548 D55 2.10008 0.00001 -0.00028 0.00031 0.00004 2.10012 D56 2.10515 0.00000 0.00032 0.00001 0.00034 2.10548 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07796 0.00001 0.00005 0.00033 0.00037 -2.07758 D59 -2.10008 -0.00001 0.00027 -0.00032 -0.00004 -2.10012 D60 2.07796 -0.00001 -0.00005 -0.00033 -0.00038 2.07758 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.38742 0.00001 0.00244 0.00592 0.00836 2.39577 D63 -1.79816 0.00009 0.00346 0.00649 0.00996 -1.78820 D64 0.31610 0.00006 0.00362 0.00615 0.00977 0.32587 D65 -2.38740 -0.00001 -0.00245 -0.00593 -0.00837 -2.39578 D66 1.79817 -0.00009 -0.00347 -0.00650 -0.00998 1.78820 D67 -0.31609 -0.00006 -0.00363 -0.00615 -0.00978 -0.32587 D68 1.90003 -0.00003 -0.00239 -0.00330 -0.00570 1.89434 D69 -0.18936 -0.00003 -0.00217 -0.00364 -0.00580 -0.19516 D70 -2.26794 -0.00004 -0.00240 -0.00319 -0.00559 -2.27353 D71 -1.90006 0.00003 0.00241 0.00332 0.00573 -1.89433 D72 2.26791 0.00004 0.00242 0.00321 0.00563 2.27354 D73 0.18933 0.00003 0.00218 0.00366 0.00584 0.19517 D74 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 2.13830 0.00004 0.00013 0.00096 0.00109 2.13939 D76 -2.12184 0.00000 -0.00024 0.00021 -0.00004 -2.12188 D77 -2.13828 -0.00004 -0.00014 -0.00098 -0.00112 -2.13940 D78 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D79 2.02306 -0.00004 -0.00038 -0.00077 -0.00115 2.02191 D80 2.12187 0.00000 0.00023 -0.00023 0.00001 2.12187 D81 -2.02303 0.00004 0.00036 0.00074 0.00111 -2.02192 D82 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.019843 0.001800 NO RMS Displacement 0.002318 0.001200 NO Predicted change in Energy=-2.770437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813362 -1.295759 -0.017891 2 1 0 -0.837072 -2.389451 -0.040375 3 6 0 -2.026399 -0.669775 -0.673192 4 6 0 -2.026418 0.669869 -0.673037 5 6 0 -0.813400 1.295736 -0.017589 6 1 0 -0.837142 2.389432 -0.039820 7 6 0 -0.734286 -0.777384 1.445227 8 1 0 0.169622 -1.176904 1.916550 9 1 0 -1.587515 -1.168715 2.008258 10 6 0 -0.734309 0.777023 1.445408 11 1 0 0.169587 1.176461 1.916824 12 1 0 -1.587550 1.168197 2.008528 13 1 0 -2.826927 -1.275216 -1.089992 14 1 0 -2.826963 1.275384 -1.089696 15 6 0 2.272800 -0.000014 0.352536 16 1 0 3.342813 0.000030 0.110312 17 1 0 2.145095 -0.000147 1.447873 18 8 0 1.671376 1.145256 -0.214644 19 8 0 1.671410 -1.145165 -0.214920 20 6 0 0.422282 -0.777537 -0.799830 21 1 0 0.408926 -1.185512 -1.815380 22 6 0 0.422261 0.777731 -0.799647 23 1 0 0.408899 1.185944 -1.815102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094180 0.000000 3 C 1.514178 2.184546 0.000000 4 C 2.400919 3.342789 1.339644 0.000000 5 C 2.591495 3.685333 2.400919 1.514178 0.000000 6 H 3.685333 4.778883 3.342789 2.184545 1.094180 7 C 1.554246 2.194616 2.483714 2.872488 2.538487 8 H 2.173119 2.512620 3.433140 3.865116 3.289556 9 H 2.172724 2.500051 2.762559 3.280604 3.282808 10 C 2.538487 3.499239 2.872488 2.483714 1.554246 11 H 3.289556 4.190432 3.865116 3.433140 2.173119 12 H 3.282807 4.173498 3.280602 2.762558 2.172724 13 H 2.281286 2.510525 1.086797 2.144300 3.437169 14 H 3.437169 4.300204 2.144300 1.086797 2.281286 15 C 3.367576 3.941458 4.470325 4.470326 3.367579 16 H 4.355375 4.817029 5.467262 5.467262 4.355377 17 H 3.546765 4.100851 4.727439 4.727441 3.546771 18 O 3.488723 4.337838 4.144652 3.756300 2.497115 19 O 2.497117 2.805566 3.756301 4.144653 3.488727 20 C 1.551386 2.181974 2.454320 2.847312 2.537177 21 H 2.176491 2.480449 2.738866 3.267765 3.298897 22 C 2.537177 3.491913 2.847314 2.454321 1.551386 23 H 3.298900 4.181573 3.267771 2.738871 2.176492 6 7 8 9 10 6 H 0.000000 7 C 3.499239 0.000000 8 H 4.190432 1.094903 0.000000 9 H 4.173499 1.094597 1.759548 0.000000 10 C 2.194616 1.554407 2.203838 2.197875 0.000000 11 H 2.512620 2.203837 2.353365 2.931828 1.094903 12 H 2.500052 2.197875 2.931828 2.336912 1.094597 13 H 4.300204 3.324804 4.245971 3.338658 3.875434 14 H 2.510524 3.875434 4.902118 4.136081 3.324803 15 C 3.941464 3.292543 2.873076 4.359966 3.292546 16 H 4.817033 4.359943 3.836249 5.410757 4.359945 17 H 4.100861 2.982438 2.346680 3.951197 2.982443 18 O 2.805566 3.498417 3.491372 4.573414 2.945961 19 O 4.337842 2.945968 2.607593 3.945081 3.498425 20 C 3.491913 2.525456 2.757182 3.475292 2.965713 21 H 4.181570 3.479233 3.739605 4.313498 3.973823 22 C 2.181975 2.965711 3.355913 3.963859 2.525455 23 H 2.480449 3.973824 4.423295 4.914078 3.479234 11 12 13 14 15 11 H 0.000000 12 H 1.759548 0.000000 13 H 4.902118 4.136079 0.000000 14 H 4.245970 3.338656 2.550600 0.000000 15 C 2.873081 4.359969 5.451077 5.451078 0.000000 16 H 3.836253 5.410760 6.413476 6.413477 1.097087 17 H 2.346690 3.951203 5.726043 5.726046 1.102757 18 O 2.607585 3.945075 5.182629 4.584507 1.412461 19 O 3.491383 4.573422 4.584506 5.182630 1.412462 20 C 3.355916 3.963859 3.299884 3.854361 2.314499 21 H 4.423296 4.914076 3.317376 4.129602 3.095043 22 C 2.757181 3.475292 3.854363 3.299885 2.314499 23 H 3.739604 4.313499 4.129608 3.317381 3.095041 16 17 18 19 20 16 H 0.000000 17 H 1.795438 0.000000 18 O 2.052033 2.073722 0.000000 19 O 2.052032 2.073723 2.290421 0.000000 20 C 3.156338 2.936765 2.366392 1.427442 0.000000 21 H 3.704254 3.881778 3.096549 2.038864 1.094516 22 C 3.156338 2.936767 1.427442 2.366391 1.555268 23 H 3.704249 3.881778 2.038865 3.096544 2.210479 21 22 23 21 H 0.000000 22 C 2.210479 0.000000 23 H 2.371457 1.094516 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 -0.797904 -1.295748 -0.028550 2 1 0 -0.821889 -2.389442 -0.050622 3 6 0 -2.018527 -0.669827 -0.669669 4 6 0 -2.018529 0.669816 -0.669677 5 6 0 -0.797907 1.295747 -0.028563 6 1 0 -0.821896 2.389441 -0.050647 7 6 0 -0.701684 -0.777196 1.433478 8 1 0 0.207680 -1.176671 1.894227 9 1 0 -1.548262 -1.168447 2.006514 10 6 0 -0.701686 0.777211 1.433470 11 1 0 0.207676 1.176694 1.894215 12 1 0 -1.548267 1.168464 2.006502 13 1 0 -2.823892 -1.275308 -1.076988 14 1 0 -2.823894 1.275291 -1.077001 15 6 0 2.292402 0.000002 0.305535 16 1 0 3.359503 0.000002 0.050790 17 1 0 2.177540 0.000003 1.402293 18 8 0 1.684387 1.145210 -0.254699 19 8 0 1.684391 -1.145211 -0.254698 20 6 0 0.428500 -0.777637 -0.824976 21 1 0 0.403241 -1.185735 -1.840251 22 6 0 0.428499 0.777631 -0.824982 23 1 0 0.403245 1.185721 -1.840260 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116707 1.1810107 1.0819975 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 676.8605343383 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= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoprodblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000259 -0.000002 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584878308 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 0.000149315 -0.000078340 0.000069945 2 1 -0.000019597 0.000078103 -0.000026999 3 6 -0.000064934 0.000169478 -0.000041304 4 6 -0.000064988 -0.000169412 -0.000041333 5 6 0.000149326 0.000078255 0.000069776 6 1 -0.000019534 -0.000078108 -0.000026970 7 6 0.000002746 -0.000031505 0.000009863 8 1 -0.000059357 -0.000002783 -0.000020192 9 1 0.000038664 0.000002970 -0.000020634 10 6 0.000002670 0.000031408 0.000009860 11 1 -0.000059321 0.000002839 -0.000020147 12 1 0.000038697 -0.000002923 -0.000020632 13 1 -0.000029726 -0.000068200 -0.000015017 14 1 -0.000029722 0.000068146 -0.000015016 15 6 0.000114730 -0.000000205 0.000180263 16 1 -0.000105059 0.000000060 0.000065232 17 1 -0.000002556 -0.000000013 -0.000135947 18 8 0.000231467 0.000113294 -0.000026174 19 8 0.000231401 -0.000113190 -0.000025870 20 6 -0.000228245 0.000229882 -0.000078193 21 1 -0.000023788 0.000034881 0.000093713 22 6 -0.000228349 -0.000229777 -0.000077974 23 1 -0.000023842 -0.000034860 0.000093751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231467 RMS 0.000095745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000239741 RMS 0.000043524 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.84D-06 DEPred=-2.77D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 8.4853D-01 8.2561D-02 Trust test= 1.39D+00 RLast= 2.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00346 0.00365 0.00616 0.01128 0.01610 Eigenvalues --- 0.01827 0.01987 0.02955 0.03134 0.03612 Eigenvalues --- 0.04184 0.04418 0.04650 0.04931 0.04982 Eigenvalues --- 0.05193 0.05298 0.05812 0.06549 0.06778 Eigenvalues --- 0.07417 0.07646 0.07763 0.07817 0.08178 Eigenvalues --- 0.08617 0.08832 0.09495 0.10268 0.10479 Eigenvalues --- 0.11817 0.12078 0.12224 0.15412 0.15988 Eigenvalues --- 0.16316 0.19031 0.22206 0.24194 0.24640 Eigenvalues --- 0.25790 0.25999 0.27810 0.27838 0.28786 Eigenvalues --- 0.30625 0.32302 0.32906 0.32929 0.32940 Eigenvalues --- 0.33145 0.33180 0.33299 0.33385 0.33812 Eigenvalues --- 0.34537 0.35878 0.36121 0.36215 0.37508 Eigenvalues --- 0.39378 0.46288 0.52330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.75788597D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66062 -0.82486 0.12367 0.03667 0.00391 Iteration 1 RMS(Cart)= 0.00195752 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06770 -0.00008 -0.00004 -0.00008 -0.00012 2.06758 R2 2.86138 0.00010 -0.00019 0.00039 0.00020 2.86158 R3 2.93710 -0.00003 0.00004 -0.00014 -0.00010 2.93700 R4 2.93169 -0.00003 0.00014 -0.00021 -0.00007 2.93163 R5 2.53156 -0.00010 0.00000 -0.00007 -0.00007 2.53149 R6 2.05375 0.00007 0.00001 0.00009 0.00010 2.05385 R7 2.86138 0.00010 -0.00019 0.00039 0.00020 2.86158 R8 2.05375 0.00007 0.00001 0.00009 0.00010 2.05385 R9 2.06770 -0.00008 -0.00004 -0.00008 -0.00012 2.06758 R10 2.93710 -0.00003 0.00004 -0.00014 -0.00010 2.93700 R11 2.93170 -0.00003 0.00014 -0.00021 -0.00007 2.93163 R12 2.06907 -0.00006 -0.00008 0.00003 -0.00004 2.06902 R13 2.06849 -0.00004 0.00004 -0.00009 -0.00005 2.06844 R14 2.93740 0.00002 -0.00021 0.00012 -0.00009 2.93731 R15 2.06907 -0.00006 -0.00008 0.00003 -0.00004 2.06902 R16 2.06849 -0.00004 0.00004 -0.00009 -0.00005 2.06844 R17 2.07319 -0.00012 -0.00047 -0.00006 -0.00053 2.07266 R18 2.08391 -0.00014 -0.00044 -0.00001 -0.00045 2.08346 R19 2.66917 0.00004 0.00048 -0.00011 0.00036 2.66953 R20 2.66917 0.00004 0.00048 -0.00011 0.00036 2.66953 R21 2.69747 0.00024 0.00015 0.00037 0.00051 2.69799 R22 2.69747 0.00024 0.00015 0.00037 0.00051 2.69799 R23 2.06834 -0.00010 -0.00015 -0.00010 -0.00025 2.06809 R24 2.93903 -0.00016 0.00033 -0.00041 -0.00008 2.93895 R25 2.06834 -0.00010 -0.00015 -0.00010 -0.00025 2.06809 A1 1.96815 -0.00003 -0.00007 -0.00007 -0.00014 1.96800 A2 1.93245 0.00001 -0.00008 0.00013 0.00004 1.93249 A3 1.91855 0.00001 -0.00003 0.00002 -0.00001 1.91855 A4 1.88628 0.00002 -0.00010 0.00006 -0.00004 1.88624 A5 1.85651 0.00000 -0.00022 0.00001 -0.00021 1.85630 A6 1.89921 0.00000 0.00053 -0.00016 0.00037 1.89958 A7 1.99696 -0.00001 -0.00003 -0.00004 -0.00006 1.99689 A8 2.12441 -0.00003 -0.00018 0.00000 -0.00018 2.12423 A9 2.16171 0.00005 0.00021 0.00004 0.00024 2.16196 A10 1.99696 -0.00001 -0.00003 -0.00004 -0.00006 1.99689 A11 2.16171 0.00005 0.00021 0.00004 0.00024 2.16196 A12 2.12441 -0.00003 -0.00018 0.00000 -0.00018 2.12423 A13 1.96815 -0.00003 -0.00007 -0.00007 -0.00014 1.96800 A14 1.88628 0.00002 -0.00010 0.00006 -0.00004 1.88624 A15 1.85651 0.00000 -0.00022 0.00001 -0.00021 1.85631 A16 1.93245 0.00001 -0.00008 0.00013 0.00004 1.93249 A17 1.91856 0.00001 -0.00003 0.00002 -0.00001 1.91855 A18 1.89921 0.00000 0.00053 -0.00016 0.00037 1.89958 A19 1.90237 0.00000 0.00002 0.00006 0.00008 1.90245 A20 1.90214 0.00000 0.00006 -0.00022 -0.00016 1.90199 A21 1.91095 -0.00002 -0.00002 0.00001 -0.00001 1.91094 A22 1.86674 -0.00001 -0.00037 0.00007 -0.00029 1.86645 A23 1.94427 0.00001 0.00022 0.00006 0.00028 1.94455 A24 1.93632 0.00002 0.00008 0.00002 0.00009 1.93642 A25 1.91095 -0.00002 -0.00002 0.00001 -0.00001 1.91094 A26 1.90237 0.00000 0.00002 0.00006 0.00008 1.90245 A27 1.90214 0.00000 0.00006 -0.00022 -0.00016 1.90199 A28 1.94427 0.00001 0.00022 0.00006 0.00028 1.94455 A29 1.93632 0.00002 0.00008 0.00002 0.00009 1.93642 A30 1.86674 -0.00001 -0.00036 0.00007 -0.00029 1.86645 A31 1.90948 -0.00001 0.00104 -0.00045 0.00059 1.91008 A32 1.90350 0.00001 -0.00028 0.00006 -0.00022 1.90328 A33 1.90350 0.00001 -0.00029 0.00006 -0.00022 1.90328 A34 1.92798 0.00001 -0.00007 0.00040 0.00033 1.92832 A35 1.92799 0.00001 -0.00007 0.00040 0.00034 1.92832 A36 1.89100 -0.00002 -0.00036 -0.00048 -0.00085 1.89015 A37 1.90541 -0.00001 -0.00067 -0.00027 -0.00096 1.90445 A38 1.90541 -0.00001 -0.00067 -0.00027 -0.00096 1.90445 A39 1.98714 0.00001 0.00059 0.00032 0.00092 1.98806 A40 1.91074 -0.00002 0.00003 -0.00041 -0.00038 1.91036 A41 1.91131 0.00002 -0.00013 0.00011 -0.00002 1.91129 A42 1.87012 -0.00001 -0.00060 0.00018 -0.00042 1.86970 A43 1.83124 0.00001 -0.00004 -0.00014 -0.00018 1.83106 A44 1.95288 -0.00001 0.00015 -0.00005 0.00010 1.95298 A45 1.98714 0.00001 0.00059 0.00032 0.00091 1.98805 A46 1.91131 0.00002 -0.00013 0.00011 -0.00002 1.91129 A47 1.91074 -0.00002 0.00003 -0.00041 -0.00038 1.91036 A48 1.83124 0.00001 -0.00004 -0.00014 -0.00018 1.83106 A49 1.87012 -0.00001 -0.00060 0.00018 -0.00042 1.86971 A50 1.95288 -0.00001 0.00015 -0.00005 0.00010 1.95298 D1 -3.13327 0.00002 -0.00011 0.00013 0.00002 -3.13325 D2 0.02334 0.00001 -0.00035 0.00017 -0.00018 0.02316 D3 1.00795 0.00002 0.00012 -0.00002 0.00009 1.00804 D4 -2.11862 0.00001 -0.00012 0.00001 -0.00011 -2.11873 D5 -1.02906 0.00001 -0.00034 0.00012 -0.00021 -1.02927 D6 2.12756 0.00000 -0.00057 0.00016 -0.00041 2.12715 D7 1.03279 0.00000 -0.00017 -0.00015 -0.00032 1.03247 D8 -0.99877 0.00001 0.00022 -0.00015 0.00007 -0.99870 D9 -3.11962 0.00000 0.00010 -0.00004 0.00006 -3.11956 D10 -3.08680 -0.00002 -0.00038 -0.00012 -0.00050 -3.08729 D11 1.16483 -0.00001 0.00001 -0.00012 -0.00011 1.16472 D12 -0.95602 -0.00002 -0.00011 -0.00001 -0.00012 -0.95613 D13 -1.07766 -0.00001 -0.00042 -0.00015 -0.00058 -1.07824 D14 -3.10922 0.00000 -0.00003 -0.00015 -0.00018 -3.10940 D15 1.05312 -0.00001 -0.00015 -0.00004 -0.00019 1.05293 D16 -1.12869 0.00001 0.00024 0.00001 0.00025 -1.12844 D17 0.96384 -0.00001 -0.00011 0.00016 0.00005 0.96389 D18 3.11089 -0.00002 0.00001 -0.00009 -0.00009 3.11080 D19 3.01861 0.00004 0.00048 0.00008 0.00056 3.01916 D20 -1.17205 0.00002 0.00013 0.00023 0.00035 -1.17169 D21 0.97500 0.00001 0.00025 -0.00003 0.00022 0.97522 D22 0.99026 0.00002 0.00045 0.00008 0.00053 0.99080 D23 3.08280 0.00001 0.00010 0.00023 0.00033 3.08313 D24 -1.05334 -0.00001 0.00022 -0.00002 0.00020 -1.05314 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.12620 -0.00001 -0.00024 0.00004 -0.00020 -3.12641 D27 3.12620 0.00001 0.00024 -0.00004 0.00020 3.12641 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.13328 -0.00002 0.00011 -0.00013 -0.00002 3.13325 D30 -1.00795 -0.00002 -0.00011 0.00002 -0.00009 -1.00804 D31 1.02906 -0.00001 0.00034 -0.00013 0.00021 1.02927 D32 -0.02334 -0.00001 0.00035 -0.00017 0.00018 -0.02316 D33 2.11862 -0.00001 0.00012 -0.00001 0.00011 2.11873 D34 -2.12756 0.00000 0.00057 -0.00016 0.00041 -2.12715 D35 0.95602 0.00002 0.00011 0.00000 0.00012 0.95613 D36 3.08680 0.00002 0.00038 0.00012 0.00050 3.08729 D37 -1.16483 0.00001 -0.00001 0.00011 0.00011 -1.16472 D38 3.11962 0.00000 -0.00010 0.00004 -0.00006 3.11956 D39 -1.03279 0.00000 0.00017 0.00015 0.00032 -1.03247 D40 0.99877 -0.00001 -0.00022 0.00015 -0.00007 0.99870 D41 -1.05312 0.00001 0.00015 0.00004 0.00019 -1.05293 D42 1.07766 0.00001 0.00042 0.00015 0.00057 1.07823 D43 3.10922 0.00000 0.00003 0.00015 0.00018 3.10940 D44 -3.01860 -0.00004 -0.00048 -0.00008 -0.00055 -3.01915 D45 -0.97500 -0.00001 -0.00024 0.00003 -0.00022 -0.97522 D46 1.17205 -0.00002 -0.00012 -0.00023 -0.00035 1.17170 D47 1.12870 -0.00001 -0.00023 -0.00001 -0.00025 1.12845 D48 -3.11089 0.00002 0.00000 0.00009 0.00009 -3.11080 D49 -0.96384 0.00001 0.00012 -0.00016 -0.00004 -0.96388 D50 -0.99026 -0.00002 -0.00045 -0.00008 -0.00053 -0.99079 D51 1.05334 0.00001 -0.00021 0.00002 -0.00019 1.05315 D52 -3.08279 -0.00001 -0.00009 -0.00023 -0.00032 -3.08312 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10548 0.00000 -0.00016 -0.00011 -0.00027 -2.10575 D55 2.10012 0.00000 0.00011 -0.00025 -0.00014 2.09997 D56 2.10548 0.00000 0.00016 0.00011 0.00027 2.10575 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07758 0.00000 0.00026 -0.00014 0.00013 -2.07746 D59 -2.10012 0.00000 -0.00011 0.00025 0.00014 -2.09998 D60 2.07758 0.00000 -0.00027 0.00014 -0.00013 2.07746 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.39577 0.00003 0.00404 0.00329 0.00733 2.40310 D63 -1.78820 0.00003 0.00510 0.00302 0.00813 -1.78008 D64 0.32587 0.00003 0.00475 0.00346 0.00820 0.33407 D65 -2.39578 -0.00003 -0.00405 -0.00329 -0.00734 -2.40311 D66 1.78820 -0.00003 -0.00511 -0.00302 -0.00813 1.78006 D67 -0.32587 -0.00003 -0.00475 -0.00346 -0.00821 -0.33408 D68 1.89434 0.00001 -0.00268 -0.00186 -0.00453 1.88981 D69 -0.19516 -0.00002 -0.00282 -0.00208 -0.00490 -0.20006 D70 -2.27353 -0.00002 -0.00269 -0.00204 -0.00473 -2.27826 D71 -1.89433 -0.00001 0.00269 0.00185 0.00454 -1.88979 D72 2.27354 0.00002 0.00270 0.00204 0.00474 2.27829 D73 0.19517 0.00002 0.00283 0.00208 0.00491 0.20008 D74 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D75 2.13939 0.00003 0.00060 0.00036 0.00097 2.14036 D76 -2.12188 0.00002 -0.00005 0.00047 0.00042 -2.12146 D77 -2.13940 -0.00003 -0.00062 -0.00036 -0.00098 -2.14038 D78 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D79 2.02191 0.00000 -0.00066 0.00011 -0.00055 2.02135 D80 2.12187 -0.00002 0.00004 -0.00047 -0.00043 2.12144 D81 -2.02192 0.00000 0.00065 -0.00011 0.00054 -2.02138 D82 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.015856 0.001800 NO RMS Displacement 0.001959 0.001200 NO Predicted change in Energy=-1.226251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812707 -1.295696 -0.017891 2 1 0 -0.836493 -2.389324 -0.040422 3 6 0 -2.026214 -0.669757 -0.672612 4 6 0 -2.026233 0.669849 -0.672458 5 6 0 -0.812746 1.295674 -0.017591 6 1 0 -0.836566 2.389306 -0.039870 7 6 0 -0.733014 -0.777358 1.445150 8 1 0 0.170849 -1.177151 1.916274 9 1 0 -1.586036 -1.168776 2.008387 10 6 0 -0.733038 0.776999 1.445330 11 1 0 0.170813 1.176711 1.916546 12 1 0 -1.586073 1.168261 2.008655 13 1 0 -2.826788 -1.275450 -1.089099 14 1 0 -2.826826 1.275614 -1.088805 15 6 0 2.270993 -0.000016 0.353518 16 1 0 3.342035 0.000029 0.117186 17 1 0 2.136705 -0.000154 1.447826 18 8 0 1.672702 1.145060 -0.217830 19 8 0 1.672741 -1.144968 -0.218118 20 6 0 0.422245 -0.777514 -0.800875 21 1 0 0.407587 -1.185546 -1.816244 22 6 0 0.422225 0.777710 -0.800691 23 1 0 0.407567 1.185981 -1.815964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094119 0.000000 3 C 1.514284 2.184493 0.000000 4 C 2.400932 3.342678 1.339607 0.000000 5 C 2.591370 3.685145 2.400932 1.514284 0.000000 6 H 3.685145 4.778631 3.342678 2.184493 1.094119 7 C 1.554192 2.194554 2.483719 2.872471 2.538391 8 H 2.173115 2.512521 3.433200 3.865244 3.289704 9 H 2.172543 2.499834 2.762341 3.280434 3.282694 10 C 2.538391 3.499109 2.872470 2.483719 1.554193 11 H 3.289704 4.190584 3.865244 3.433200 2.173115 12 H 3.282692 4.173368 3.280431 2.762340 2.172543 13 H 2.281319 2.510321 1.086850 2.144450 3.437320 14 H 3.437320 4.300268 2.144450 1.086850 2.281319 15 C 3.365404 3.939601 4.468499 4.468501 3.365410 16 H 4.354198 4.816010 5.467220 5.467221 4.354202 17 H 3.539179 4.094255 4.719588 4.719593 3.539192 18 O 3.489202 4.338135 4.145162 3.756945 2.498046 19 O 2.498052 2.806466 3.756947 4.145165 3.489210 20 C 1.551349 2.181890 2.454183 2.847174 2.537094 21 H 2.176081 2.479992 2.738123 3.267143 3.298609 22 C 2.537094 3.491774 2.847177 2.454185 1.551349 23 H 3.298615 4.181273 3.267156 2.738135 2.176084 6 7 8 9 10 6 H 0.000000 7 C 3.499109 0.000000 8 H 4.190584 1.094879 0.000000 9 H 4.173369 1.094573 1.759318 0.000000 10 C 2.194554 1.554357 2.203974 2.197881 0.000000 11 H 2.512521 2.203974 2.353861 2.931938 1.094879 12 H 2.499833 2.197880 2.931939 2.337037 1.094572 13 H 4.300268 3.324816 4.245911 3.338452 3.875521 14 H 2.510321 3.875521 4.902306 4.136085 3.324816 15 C 3.939612 3.289374 2.870271 4.356749 3.289379 16 H 4.816017 4.355898 3.831304 5.406351 4.355901 17 H 4.094276 2.973103 2.338665 3.941916 2.973113 18 O 2.806465 3.499809 3.493225 4.574850 2.947738 19 O 4.338143 2.947754 2.610046 3.946836 3.499827 20 C 3.491774 2.525718 2.757862 3.475374 2.965911 21 H 4.181267 3.479121 3.740027 4.313075 3.973723 22 C 2.181890 2.965908 3.356570 3.963942 2.525716 23 H 2.479994 3.973725 4.423802 4.913755 3.479121 11 12 13 14 15 11 H 0.000000 12 H 1.759319 0.000000 13 H 4.902306 4.136082 0.000000 14 H 4.245910 3.338450 2.551064 0.000000 15 C 2.870279 4.356755 5.449334 5.449338 0.000000 16 H 3.831309 5.406355 6.413763 6.413765 1.096806 17 H 2.338683 3.941928 5.718271 5.718279 1.102517 18 O 2.610025 3.946820 5.182991 4.584910 1.412653 19 O 3.493246 4.574867 4.584909 5.182993 1.412653 20 C 3.356574 3.963943 3.299580 3.854180 2.314086 21 H 4.423804 4.913750 3.316324 4.128911 3.096067 22 C 2.757858 3.475372 3.854183 3.299583 2.314087 23 H 3.740022 4.313076 4.128925 3.316337 3.096062 16 17 18 19 20 16 H 0.000000 17 H 1.795390 0.000000 18 O 2.051830 2.073939 0.000000 19 O 2.051827 2.073941 2.290029 0.000000 20 C 3.157940 2.932629 2.366406 1.427714 0.000000 21 H 3.708737 3.879324 3.096316 2.038692 1.094386 22 C 3.157939 2.932634 1.427714 2.366405 1.555224 23 H 3.708727 3.879324 2.038695 3.096304 2.210415 21 22 23 21 H 0.000000 22 C 2.210416 0.000000 23 H 2.371528 1.094386 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 -0.797596 -1.295686 -0.028406 2 1 0 -0.821645 -2.389317 -0.050530 3 6 0 -2.018353 -0.669815 -0.669573 4 6 0 -2.018357 0.669792 -0.669588 5 6 0 -0.797603 1.295684 -0.028435 6 1 0 -0.821659 2.389314 -0.050584 7 6 0 -0.701515 -0.777163 1.433585 8 1 0 0.207565 -1.176907 1.894605 9 1 0 -1.548178 -1.168499 2.006391 10 6 0 -0.701519 0.777194 1.433567 11 1 0 0.207558 1.176954 1.894579 12 1 0 -1.548186 1.168538 2.006363 13 1 0 -2.823549 -1.275550 -1.076989 14 1 0 -2.823556 1.275514 -1.077018 15 6 0 2.290085 0.000003 0.308273 16 1 0 3.358413 0.000005 0.059959 17 1 0 2.168063 0.000006 1.404017 18 8 0 1.685445 1.145014 -0.256482 19 8 0 1.685454 -1.145014 -0.256480 20 6 0 0.428514 -0.777619 -0.825240 21 1 0 0.402479 -1.185779 -1.840329 22 6 0 0.428513 0.777605 -0.825253 23 1 0 0.402488 1.185748 -1.840350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112536 1.1810969 1.0822785 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 676.8686570000 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoprodblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000076 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) = -500.584879969 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 0.000126757 -0.000057151 0.000060089 2 1 -0.000016488 0.000038781 -0.000019396 3 6 -0.000048531 0.000095008 -0.000030150 4 6 -0.000048510 -0.000094975 -0.000030273 5 6 0.000126633 0.000056964 0.000060193 6 1 -0.000016441 -0.000038764 -0.000019414 7 6 -0.000019312 -0.000062006 0.000016070 8 1 -0.000033977 0.000006959 -0.000017804 9 1 0.000014368 0.000016597 -0.000005238 10 6 -0.000019510 0.000061936 0.000015870 11 1 -0.000033971 -0.000006872 -0.000017737 12 1 0.000014430 -0.000016539 -0.000005150 13 1 -0.000012069 -0.000033010 -0.000003801 14 1 -0.000012065 0.000032978 -0.000003824 15 6 -0.000092562 0.000000070 -0.000121104 16 1 -0.000002098 0.000000121 0.000054808 17 1 0.000027103 -0.000000132 -0.000016232 18 8 0.000142558 0.000038975 0.000050537 19 8 0.000142280 -0.000039217 0.000051230 20 6 -0.000131508 0.000186295 -0.000046418 21 1 0.000012229 0.000014321 0.000036807 22 6 -0.000131426 -0.000186147 -0.000045979 23 1 0.000012109 -0.000014193 0.000036916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186295 RMS 0.000063461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000114043 RMS 0.000023860 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.66D-06 DEPred=-1.23D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 8.4853D-01 6.8677D-02 Trust test= 1.35D+00 RLast= 2.29D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00333 0.00365 0.00617 0.01128 0.01610 Eigenvalues --- 0.01827 0.01986 0.02945 0.03133 0.03612 Eigenvalues --- 0.04184 0.04417 0.04607 0.04931 0.04979 Eigenvalues --- 0.05195 0.05230 0.05844 0.06549 0.06741 Eigenvalues --- 0.07453 0.07646 0.07764 0.07834 0.08170 Eigenvalues --- 0.08611 0.08849 0.09555 0.10259 0.10965 Eigenvalues --- 0.11810 0.12145 0.12220 0.14968 0.15988 Eigenvalues --- 0.16320 0.19028 0.21056 0.24194 0.24728 Eigenvalues --- 0.25790 0.26081 0.27809 0.27828 0.28665 Eigenvalues --- 0.30589 0.32884 0.32906 0.32929 0.33046 Eigenvalues --- 0.33145 0.33154 0.33299 0.33395 0.33817 Eigenvalues --- 0.34226 0.35986 0.36105 0.36215 0.36367 Eigenvalues --- 0.39364 0.40990 0.51159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.85479577D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23331 -0.18338 -0.23314 0.16099 0.02222 Iteration 1 RMS(Cart)= 0.00031209 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06758 -0.00004 -0.00012 0.00000 -0.00012 2.06747 R2 2.86158 0.00006 0.00017 0.00014 0.00031 2.86189 R3 2.93700 -0.00001 -0.00005 -0.00003 -0.00007 2.93693 R4 2.93163 0.00000 -0.00006 -0.00003 -0.00009 2.93153 R5 2.53149 -0.00006 -0.00004 -0.00004 -0.00009 2.53140 R6 2.05385 0.00003 0.00009 -0.00001 0.00008 2.05393 R7 2.86158 0.00006 0.00017 0.00014 0.00031 2.86189 R8 2.05385 0.00003 0.00009 -0.00001 0.00008 2.05393 R9 2.06758 -0.00004 -0.00012 0.00000 -0.00012 2.06747 R10 2.93700 -0.00001 -0.00005 -0.00003 -0.00007 2.93693 R11 2.93163 0.00000 -0.00006 -0.00003 -0.00009 2.93153 R12 2.06902 -0.00004 -0.00011 0.00002 -0.00009 2.06893 R13 2.06844 -0.00002 -0.00005 0.00000 -0.00006 2.06839 R14 2.93731 0.00003 0.00001 0.00010 0.00011 2.93742 R15 2.06902 -0.00004 -0.00011 0.00002 -0.00009 2.06893 R16 2.06844 -0.00002 -0.00005 0.00000 -0.00006 2.06839 R17 2.07266 -0.00001 -0.00020 0.00010 -0.00010 2.07256 R18 2.08346 -0.00002 -0.00026 0.00017 -0.00010 2.08336 R19 2.66953 -0.00005 0.00013 -0.00018 -0.00005 2.66948 R20 2.66953 -0.00005 0.00013 -0.00018 -0.00005 2.66948 R21 2.69799 0.00011 0.00033 0.00004 0.00038 2.69836 R22 2.69799 0.00011 0.00033 0.00004 0.00038 2.69836 R23 2.06809 -0.00004 -0.00016 0.00003 -0.00013 2.06796 R24 2.93895 -0.00011 -0.00046 -0.00010 -0.00056 2.93839 R25 2.06809 -0.00004 -0.00016 0.00003 -0.00013 2.06796 A1 1.96800 -0.00001 -0.00019 -0.00005 -0.00024 1.96776 A2 1.93249 0.00000 0.00012 0.00006 0.00018 1.93267 A3 1.91855 0.00000 0.00002 0.00003 0.00005 1.91859 A4 1.88624 0.00000 -0.00005 -0.00008 -0.00013 1.88611 A5 1.85630 -0.00001 -0.00009 -0.00006 -0.00015 1.85616 A6 1.89958 0.00002 0.00019 0.00011 0.00031 1.89989 A7 1.99689 -0.00001 -0.00006 0.00000 -0.00006 1.99683 A8 2.12423 -0.00002 -0.00017 0.00000 -0.00017 2.12407 A9 2.16196 0.00002 0.00022 0.00000 0.00023 2.16218 A10 1.99689 -0.00001 -0.00006 0.00000 -0.00006 1.99683 A11 2.16196 0.00002 0.00022 0.00000 0.00023 2.16218 A12 2.12423 -0.00002 -0.00017 0.00000 -0.00017 2.12407 A13 1.96800 -0.00001 -0.00019 -0.00005 -0.00024 1.96776 A14 1.88624 0.00000 -0.00005 -0.00008 -0.00013 1.88611 A15 1.85631 -0.00001 -0.00009 -0.00006 -0.00015 1.85616 A16 1.93249 0.00000 0.00012 0.00006 0.00018 1.93267 A17 1.91855 0.00000 0.00002 0.00003 0.00005 1.91859 A18 1.89958 0.00002 0.00019 0.00011 0.00031 1.89989 A19 1.90245 0.00000 -0.00004 0.00005 0.00001 1.90246 A20 1.90199 0.00001 0.00004 0.00001 0.00005 1.90203 A21 1.91094 -0.00001 -0.00004 0.00000 -0.00004 1.91090 A22 1.86645 0.00000 -0.00011 0.00008 -0.00003 1.86641 A23 1.94455 0.00000 0.00012 -0.00004 0.00008 1.94463 A24 1.93642 0.00000 0.00002 -0.00009 -0.00007 1.93634 A25 1.91094 -0.00001 -0.00004 0.00000 -0.00004 1.91090 A26 1.90245 0.00000 -0.00004 0.00005 0.00001 1.90246 A27 1.90199 0.00001 0.00004 0.00001 0.00005 1.90203 A28 1.94455 0.00000 0.00012 -0.00004 0.00008 1.94463 A29 1.93642 0.00000 0.00002 -0.00009 -0.00007 1.93634 A30 1.86645 0.00000 -0.00011 0.00007 -0.00003 1.86642 A31 1.91008 -0.00004 0.00007 -0.00034 -0.00027 1.90981 A32 1.90328 0.00001 0.00008 -0.00003 0.00005 1.90334 A33 1.90328 0.00001 0.00008 -0.00003 0.00006 1.90333 A34 1.92832 0.00000 -0.00007 0.00009 0.00001 1.92833 A35 1.92832 0.00000 -0.00007 0.00009 0.00001 1.92833 A36 1.89015 0.00004 -0.00009 0.00023 0.00014 1.89029 A37 1.90445 -0.00002 -0.00018 -0.00026 -0.00043 1.90402 A38 1.90445 -0.00002 -0.00018 -0.00026 -0.00043 1.90402 A39 1.98806 0.00001 0.00015 0.00010 0.00025 1.98831 A40 1.91036 -0.00001 -0.00009 0.00001 -0.00009 1.91027 A41 1.91129 0.00001 0.00005 0.00004 0.00009 1.91138 A42 1.86970 -0.00001 -0.00008 -0.00027 -0.00035 1.86935 A43 1.83106 0.00001 0.00007 0.00003 0.00010 1.83116 A44 1.95298 0.00000 -0.00010 0.00011 0.00001 1.95299 A45 1.98805 0.00001 0.00015 0.00010 0.00025 1.98831 A46 1.91129 0.00001 0.00005 0.00004 0.00009 1.91138 A47 1.91036 -0.00001 -0.00009 0.00000 -0.00009 1.91027 A48 1.83106 0.00001 0.00007 0.00003 0.00010 1.83116 A49 1.86971 -0.00001 -0.00008 -0.00027 -0.00035 1.86935 A50 1.95298 0.00000 -0.00010 0.00011 0.00001 1.95299 D1 -3.13325 0.00001 0.00011 0.00004 0.00015 -3.13310 D2 0.02316 0.00000 0.00013 0.00008 0.00021 0.02337 D3 1.00804 0.00002 0.00012 0.00006 0.00018 1.00822 D4 -2.11873 0.00001 0.00014 0.00010 0.00024 -2.11849 D5 -1.02927 0.00000 -0.00003 0.00000 -0.00003 -1.02930 D6 2.12715 -0.00001 -0.00002 0.00004 0.00003 2.12717 D7 1.03247 0.00001 -0.00004 0.00005 0.00001 1.03248 D8 -0.99870 0.00001 0.00009 -0.00007 0.00002 -0.99868 D9 -3.11956 0.00000 0.00006 0.00003 0.00010 -3.11946 D10 -3.08729 -0.00001 -0.00023 -0.00004 -0.00027 -3.08756 D11 1.16472 -0.00001 -0.00011 -0.00016 -0.00026 1.16446 D12 -0.95613 -0.00002 -0.00013 -0.00005 -0.00018 -0.95632 D13 -1.07824 -0.00001 -0.00026 -0.00010 -0.00036 -1.07859 D14 -3.10940 -0.00001 -0.00013 -0.00022 -0.00035 -3.10975 D15 1.05293 -0.00002 -0.00016 -0.00011 -0.00027 1.05266 D16 -1.12844 0.00000 0.00004 0.00005 0.00009 -1.12835 D17 0.96389 -0.00001 -0.00003 -0.00023 -0.00026 0.96363 D18 3.11080 -0.00001 -0.00018 -0.00007 -0.00025 3.11056 D19 3.01916 0.00003 0.00031 0.00013 0.00045 3.01961 D20 -1.17169 0.00001 0.00025 -0.00015 0.00010 -1.17159 D21 0.97522 0.00001 0.00010 0.00002 0.00011 0.97533 D22 0.99080 0.00002 0.00032 0.00021 0.00053 0.99133 D23 3.08313 0.00000 0.00025 -0.00007 0.00018 3.08331 D24 -1.05314 0.00000 0.00010 0.00009 0.00019 -1.05295 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.12641 -0.00001 0.00002 0.00004 0.00006 -3.12634 D27 3.12641 0.00001 -0.00002 -0.00004 -0.00006 3.12634 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.13325 -0.00001 -0.00011 -0.00004 -0.00015 3.13310 D30 -1.00804 -0.00002 -0.00012 -0.00006 -0.00018 -1.00822 D31 1.02927 0.00000 0.00003 0.00000 0.00003 1.02930 D32 -0.02316 0.00000 -0.00013 -0.00008 -0.00021 -0.02337 D33 2.11873 -0.00001 -0.00014 -0.00010 -0.00024 2.11849 D34 -2.12715 0.00001 0.00002 -0.00004 -0.00003 -2.12718 D35 0.95613 0.00002 0.00013 0.00005 0.00018 0.95632 D36 3.08729 0.00001 0.00023 0.00004 0.00027 3.08757 D37 -1.16472 0.00001 0.00011 0.00016 0.00026 -1.16446 D38 3.11956 0.00000 -0.00006 -0.00003 -0.00010 3.11946 D39 -1.03247 -0.00001 0.00004 -0.00005 -0.00001 -1.03248 D40 0.99870 -0.00001 -0.00009 0.00007 -0.00002 0.99868 D41 -1.05293 0.00002 0.00016 0.00011 0.00027 -1.05266 D42 1.07823 0.00001 0.00026 0.00010 0.00036 1.07859 D43 3.10940 0.00001 0.00013 0.00022 0.00035 3.10975 D44 -3.01915 -0.00003 -0.00031 -0.00014 -0.00045 -3.01960 D45 -0.97522 -0.00001 -0.00010 -0.00002 -0.00011 -0.97533 D46 1.17170 -0.00001 -0.00025 0.00014 -0.00011 1.17160 D47 1.12845 0.00000 -0.00004 -0.00005 -0.00009 1.12836 D48 -3.11080 0.00001 0.00018 0.00007 0.00024 -3.11055 D49 -0.96388 0.00001 0.00003 0.00023 0.00025 -0.96362 D50 -0.99079 -0.00002 -0.00032 -0.00021 -0.00053 -0.99132 D51 1.05315 0.00000 -0.00011 -0.00009 -0.00019 1.05295 D52 -3.08312 0.00000 -0.00026 0.00007 -0.00019 -3.08330 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10575 0.00001 -0.00001 -0.00004 -0.00004 -2.10580 D55 2.09997 0.00001 0.00004 -0.00005 -0.00001 2.09996 D56 2.10575 -0.00001 0.00001 0.00004 0.00004 2.10580 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07746 0.00000 0.00004 -0.00001 0.00003 -2.07742 D59 -2.09998 -0.00001 -0.00004 0.00005 0.00001 -2.09997 D60 2.07746 0.00000 -0.00004 0.00001 -0.00003 2.07742 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.40310 0.00004 0.00084 0.00072 0.00156 2.40466 D63 -1.78008 -0.00001 0.00094 0.00033 0.00127 -1.77880 D64 0.33407 0.00000 0.00074 0.00064 0.00138 0.33545 D65 -2.40311 -0.00004 -0.00084 -0.00072 -0.00156 -2.40467 D66 1.78006 0.00001 -0.00094 -0.00033 -0.00127 1.77880 D67 -0.33408 0.00000 -0.00074 -0.00064 -0.00138 -0.33546 D68 1.88981 0.00002 -0.00026 -0.00023 -0.00048 1.88932 D69 -0.20006 0.00000 -0.00045 -0.00034 -0.00080 -0.20085 D70 -2.27826 0.00001 -0.00033 -0.00035 -0.00068 -2.27895 D71 -1.88979 -0.00002 0.00025 0.00022 0.00048 -1.88931 D72 2.27829 -0.00001 0.00033 0.00034 0.00068 2.27896 D73 0.20008 0.00000 0.00045 0.00034 0.00079 0.20087 D74 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.14036 0.00002 0.00025 0.00016 0.00041 2.14077 D76 -2.12146 0.00000 0.00015 -0.00010 0.00005 -2.12141 D77 -2.14038 -0.00002 -0.00025 -0.00015 -0.00040 -2.14078 D78 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D79 2.02135 -0.00001 -0.00010 -0.00025 -0.00035 2.02100 D80 2.12144 0.00000 -0.00015 0.00011 -0.00004 2.12140 D81 -2.02138 0.00001 0.00011 0.00026 0.00036 -2.02101 D82 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001521 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-2.361901D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5143 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.5542 -DE/DX = 0.0 ! ! R4 R(1,20) 1.5513 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3396 -DE/DX = -0.0001 ! ! R6 R(3,13) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5143 -DE/DX = 0.0001 ! ! R8 R(4,14) 1.0869 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5542 -DE/DX = 0.0 ! ! R11 R(5,22) 1.5513 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0949 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0946 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5544 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0949 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0946 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,17) 1.1025 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4127 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4127 -DE/DX = 0.0 ! ! R21 R(18,22) 1.4277 -DE/DX = 0.0001 ! ! R22 R(19,20) 1.4277 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.0944 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5552 -DE/DX = -0.0001 ! ! R25 R(22,23) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.7584 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.7236 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.9246 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.0736 -DE/DX = 0.0 ! ! A5 A(3,1,20) 106.3584 -DE/DX = 0.0 ! ! A6 A(7,1,20) 108.838 -DE/DX = 0.0 ! ! A7 A(1,3,4) 114.4135 -DE/DX = 0.0 ! ! A8 A(1,3,13) 121.7097 -DE/DX = 0.0 ! ! A9 A(4,3,13) 123.871 -DE/DX = 0.0 ! ! A10 A(3,4,5) 114.4135 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.871 -DE/DX = 0.0 ! ! A12 A(5,4,14) 121.7097 -DE/DX = 0.0 ! ! A13 A(4,5,6) 112.7583 -DE/DX = 0.0 ! ! A14 A(4,5,10) 108.0736 -DE/DX = 0.0 ! ! A15 A(4,5,22) 106.3585 -DE/DX = 0.0 ! ! A16 A(6,5,10) 110.7236 -DE/DX = 0.0 ! ! A17 A(6,5,22) 109.9246 -DE/DX = 0.0 ! ! A18 A(10,5,22) 108.8378 -DE/DX = 0.0 ! ! A19 A(1,7,8) 109.0026 -DE/DX = 0.0 ! ! A20 A(1,7,9) 108.9758 -DE/DX = 0.0 ! ! A21 A(1,7,10) 109.4885 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.9395 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.4144 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.9485 -DE/DX = 0.0 ! ! A25 A(5,10,7) 109.4885 -DE/DX = 0.0 ! ! A26 A(5,10,11) 109.0025 -DE/DX = 0.0 ! ! A27 A(5,10,12) 108.9758 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.4144 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.9484 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.9396 -DE/DX = 0.0 ! ! A31 A(16,15,17) 109.4393 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.05 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.0498 -DE/DX = 0.0 ! ! A34 A(17,15,18) 110.4845 -DE/DX = 0.0 ! ! A35 A(17,15,19) 110.4847 -DE/DX = 0.0 ! ! A36 A(18,15,19) 108.2978 -DE/DX = 0.0 ! ! A37 A(15,18,22) 109.117 -DE/DX = 0.0 ! ! A38 A(15,19,20) 109.117 -DE/DX = 0.0 ! ! A39 A(1,20,19) 113.9075 -DE/DX = 0.0 ! ! A40 A(1,20,21) 109.4553 -DE/DX = 0.0 ! ! A41 A(1,20,22) 109.5087 -DE/DX = 0.0 ! ! A42 A(19,20,21) 107.1261 -DE/DX = 0.0 ! ! A43 A(19,20,22) 104.912 -DE/DX = 0.0 ! ! A44 A(21,20,22) 111.8977 -DE/DX = 0.0 ! ! A45 A(5,22,18) 113.9071 -DE/DX = 0.0 ! ! A46 A(5,22,20) 109.5087 -DE/DX = 0.0 ! ! A47 A(5,22,23) 109.4556 -DE/DX = 0.0 ! ! A48 A(18,22,20) 104.9121 -DE/DX = 0.0 ! ! A49 A(18,22,23) 107.1263 -DE/DX = 0.0 ! ! A50 A(20,22,23) 111.8977 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.5221 -DE/DX = 0.0 ! ! D2 D(2,1,3,13) 1.3271 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 57.7564 -DE/DX = 0.0 ! ! D4 D(7,1,3,13) -121.3944 -DE/DX = 0.0 ! ! D5 D(20,1,3,4) -58.9726 -DE/DX = 0.0 ! ! D6 D(20,1,3,13) 121.8766 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 59.156 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -57.2212 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) -178.7374 -DE/DX = 0.0 ! ! D10 D(3,1,7,8) -176.889 -DE/DX = 0.0 ! ! D11 D(3,1,7,9) 66.7338 -DE/DX = 0.0 ! ! D12 D(3,1,7,10) -54.7824 -DE/DX = 0.0 ! ! D13 D(20,1,7,8) -61.7783 -DE/DX = 0.0 ! ! D14 D(20,1,7,9) -178.1556 -DE/DX = 0.0 ! ! D15 D(20,1,7,10) 60.3282 -DE/DX = 0.0 ! ! D16 D(2,1,20,19) -64.655 -DE/DX = 0.0 ! ! D17 D(2,1,20,21) 55.2266 -DE/DX = 0.0 ! ! D18 D(2,1,20,22) 178.236 -DE/DX = 0.0 ! ! D19 D(3,1,20,19) 172.9853 -DE/DX = 0.0 ! ! D20 D(3,1,20,21) -67.1331 -DE/DX = 0.0 ! ! D21 D(3,1,20,22) 55.8763 -DE/DX = 0.0 ! ! D22 D(7,1,20,19) 56.7685 -DE/DX = 0.0 ! ! D23 D(7,1,20,21) 176.6501 -DE/DX = 0.0 ! ! D24 D(7,1,20,22) -60.3405 -DE/DX = 0.0 ! ! D25 D(1,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(1,3,4,14) -179.1298 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) 179.1299 -DE/DX = 0.0 ! ! D28 D(13,3,4,14) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 179.5222 -DE/DX = 0.0 ! ! D30 D(3,4,5,10) -57.7564 -DE/DX = 0.0 ! ! D31 D(3,4,5,22) 58.9726 -DE/DX = 0.0 ! ! D32 D(14,4,5,6) -1.3271 -DE/DX = 0.0 ! ! D33 D(14,4,5,10) 121.3943 -DE/DX = 0.0 ! ! D34 D(14,4,5,22) -121.8767 -DE/DX = 0.0 ! ! D35 D(4,5,10,7) 54.7824 -DE/DX = 0.0 ! ! D36 D(4,5,10,11) 176.889 -DE/DX = 0.0 ! ! D37 D(4,5,10,12) -66.7337 -DE/DX = 0.0 ! ! D38 D(6,5,10,7) 178.7374 -DE/DX = 0.0 ! ! D39 D(6,5,10,11) -59.1561 -DE/DX = 0.0 ! ! D40 D(6,5,10,12) 57.2213 -DE/DX = 0.0 ! ! D41 D(22,5,10,7) -60.3283 -DE/DX = 0.0 ! ! D42 D(22,5,10,11) 61.7783 -DE/DX = 0.0 ! ! D43 D(22,5,10,12) 178.1556 -DE/DX = 0.0 ! ! D44 D(4,5,22,18) -172.9846 -DE/DX = 0.0 ! ! D45 D(4,5,22,20) -55.8757 -DE/DX = 0.0 ! ! D46 D(4,5,22,23) 67.1337 -DE/DX = 0.0 ! ! D47 D(6,5,22,18) 64.6555 -DE/DX = 0.0 ! ! D48 D(6,5,22,20) -178.2356 -DE/DX = 0.0 ! ! D49 D(6,5,22,23) -55.2261 -DE/DX = 0.0 ! ! D50 D(10,5,22,18) -56.7679 -DE/DX = 0.0 ! ! D51 D(10,5,22,20) 60.341 -DE/DX = 0.0 ! ! D52 D(10,5,22,23) -176.6495 -DE/DX = 0.0 ! ! D53 D(1,7,10,5) 0.0 -DE/DX = 0.0 ! ! D54 D(1,7,10,11) -120.6508 -DE/DX = 0.0 ! ! D55 D(1,7,10,12) 120.3197 -DE/DX = 0.0 ! ! D56 D(8,7,10,5) 120.6507 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) -119.0296 -DE/DX = 0.0 ! ! D59 D(9,7,10,5) -120.3198 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) 119.0295 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0001 -DE/DX = 0.0 ! ! D62 D(16,15,18,22) 137.6875 -DE/DX = 0.0 ! ! D63 D(17,15,18,22) -101.9908 -DE/DX = 0.0 ! ! D64 D(19,15,18,22) 19.1409 -DE/DX = 0.0 ! ! D65 D(16,15,19,20) -137.6881 -DE/DX = 0.0 ! ! D66 D(17,15,19,20) 101.9901 -DE/DX = 0.0 ! ! D67 D(18,15,19,20) -19.1414 -DE/DX = 0.0 ! ! D68 D(15,18,22,5) 108.278 -DE/DX = 0.0 ! ! D69 D(15,18,22,20) -11.4624 -DE/DX = 0.0 ! ! D70 D(15,18,22,23) -130.5349 -DE/DX = 0.0 ! ! D71 D(15,19,20,1) -108.2769 -DE/DX = 0.0 ! ! D72 D(15,19,20,21) 130.5361 -DE/DX = 0.0 ! ! D73 D(15,19,20,22) 11.4637 -DE/DX = 0.0 ! ! D74 D(1,20,22,5) -0.0003 -DE/DX = 0.0 ! ! D75 D(1,20,22,18) 122.6336 -DE/DX = 0.0 ! ! D76 D(1,20,22,23) -121.5506 -DE/DX = 0.0 ! ! D77 D(19,20,22,5) -122.6347 -DE/DX = 0.0 ! ! D78 D(19,20,22,18) -0.0008 -DE/DX = 0.0 ! ! D79 D(19,20,22,23) 115.815 -DE/DX = 0.0 ! ! D80 D(21,20,22,5) 121.5496 -DE/DX = 0.0 ! ! D81 D(21,20,22,18) -115.8164 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) -0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812707 -1.295696 -0.017891 2 1 0 -0.836493 -2.389324 -0.040422 3 6 0 -2.026214 -0.669757 -0.672612 4 6 0 -2.026233 0.669849 -0.672458 5 6 0 -0.812746 1.295674 -0.017591 6 1 0 -0.836566 2.389306 -0.039870 7 6 0 -0.733014 -0.777358 1.445150 8 1 0 0.170849 -1.177151 1.916274 9 1 0 -1.586036 -1.168776 2.008387 10 6 0 -0.733038 0.776999 1.445330 11 1 0 0.170813 1.176711 1.916546 12 1 0 -1.586073 1.168261 2.008655 13 1 0 -2.826788 -1.275450 -1.089099 14 1 0 -2.826826 1.275614 -1.088805 15 6 0 2.270993 -0.000016 0.353518 16 1 0 3.342035 0.000029 0.117186 17 1 0 2.136705 -0.000154 1.447826 18 8 0 1.672702 1.145060 -0.217830 19 8 0 1.672741 -1.144968 -0.218118 20 6 0 0.422245 -0.777514 -0.800875 21 1 0 0.407587 -1.185546 -1.816244 22 6 0 0.422225 0.777710 -0.800691 23 1 0 0.407567 1.185981 -1.815964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094119 0.000000 3 C 1.514284 2.184493 0.000000 4 C 2.400932 3.342678 1.339607 0.000000 5 C 2.591370 3.685145 2.400932 1.514284 0.000000 6 H 3.685145 4.778631 3.342678 2.184493 1.094119 7 C 1.554192 2.194554 2.483719 2.872471 2.538391 8 H 2.173115 2.512521 3.433200 3.865244 3.289704 9 H 2.172543 2.499834 2.762341 3.280434 3.282694 10 C 2.538391 3.499109 2.872470 2.483719 1.554193 11 H 3.289704 4.190584 3.865244 3.433200 2.173115 12 H 3.282692 4.173368 3.280431 2.762340 2.172543 13 H 2.281319 2.510321 1.086850 2.144450 3.437320 14 H 3.437320 4.300268 2.144450 1.086850 2.281319 15 C 3.365404 3.939601 4.468499 4.468501 3.365410 16 H 4.354198 4.816010 5.467220 5.467221 4.354202 17 H 3.539179 4.094255 4.719588 4.719593 3.539192 18 O 3.489202 4.338135 4.145162 3.756945 2.498046 19 O 2.498052 2.806466 3.756947 4.145165 3.489210 20 C 1.551349 2.181890 2.454183 2.847174 2.537094 21 H 2.176081 2.479992 2.738123 3.267143 3.298609 22 C 2.537094 3.491774 2.847177 2.454185 1.551349 23 H 3.298615 4.181273 3.267156 2.738135 2.176084 6 7 8 9 10 6 H 0.000000 7 C 3.499109 0.000000 8 H 4.190584 1.094879 0.000000 9 H 4.173369 1.094573 1.759318 0.000000 10 C 2.194554 1.554357 2.203974 2.197881 0.000000 11 H 2.512521 2.203974 2.353861 2.931938 1.094879 12 H 2.499833 2.197880 2.931939 2.337037 1.094572 13 H 4.300268 3.324816 4.245911 3.338452 3.875521 14 H 2.510321 3.875521 4.902306 4.136085 3.324816 15 C 3.939612 3.289374 2.870271 4.356749 3.289379 16 H 4.816017 4.355898 3.831304 5.406351 4.355901 17 H 4.094276 2.973103 2.338665 3.941916 2.973113 18 O 2.806465 3.499809 3.493225 4.574850 2.947738 19 O 4.338143 2.947754 2.610046 3.946836 3.499827 20 C 3.491774 2.525718 2.757862 3.475374 2.965911 21 H 4.181267 3.479121 3.740027 4.313075 3.973723 22 C 2.181890 2.965908 3.356570 3.963942 2.525716 23 H 2.479994 3.973725 4.423802 4.913755 3.479121 11 12 13 14 15 11 H 0.000000 12 H 1.759319 0.000000 13 H 4.902306 4.136082 0.000000 14 H 4.245910 3.338450 2.551064 0.000000 15 C 2.870279 4.356755 5.449334 5.449338 0.000000 16 H 3.831309 5.406355 6.413763 6.413765 1.096806 17 H 2.338683 3.941928 5.718271 5.718279 1.102517 18 O 2.610025 3.946820 5.182991 4.584910 1.412653 19 O 3.493246 4.574867 4.584909 5.182993 1.412653 20 C 3.356574 3.963943 3.299580 3.854180 2.314086 21 H 4.423804 4.913750 3.316324 4.128911 3.096067 22 C 2.757858 3.475372 3.854183 3.299583 2.314087 23 H 3.740022 4.313076 4.128925 3.316337 3.096062 16 17 18 19 20 16 H 0.000000 17 H 1.795390 0.000000 18 O 2.051830 2.073939 0.000000 19 O 2.051827 2.073941 2.290029 0.000000 20 C 3.157940 2.932629 2.366406 1.427714 0.000000 21 H 3.708737 3.879324 3.096316 2.038692 1.094386 22 C 3.157939 2.932634 1.427714 2.366405 1.555224 23 H 3.708727 3.879324 2.038695 3.096304 2.210415 21 22 23 21 H 0.000000 22 C 2.210416 0.000000 23 H 2.371528 1.094386 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 -0.797596 -1.295686 -0.028406 2 1 0 -0.821645 -2.389317 -0.050530 3 6 0 -2.018353 -0.669815 -0.669573 4 6 0 -2.018357 0.669792 -0.669588 5 6 0 -0.797603 1.295684 -0.028435 6 1 0 -0.821659 2.389314 -0.050584 7 6 0 -0.701515 -0.777163 1.433585 8 1 0 0.207565 -1.176907 1.894605 9 1 0 -1.548178 -1.168499 2.006391 10 6 0 -0.701519 0.777194 1.433567 11 1 0 0.207558 1.176954 1.894579 12 1 0 -1.548186 1.168538 2.006363 13 1 0 -2.823549 -1.275550 -1.076989 14 1 0 -2.823556 1.275514 -1.077018 15 6 0 2.290085 0.000003 0.308273 16 1 0 3.358413 0.000005 0.059959 17 1 0 2.168063 0.000006 1.404017 18 8 0 1.685445 1.145014 -0.256482 19 8 0 1.685454 -1.145014 -0.256480 20 6 0 0.428514 -0.777619 -0.825240 21 1 0 0.402479 -1.185779 -1.840329 22 6 0 0.428513 0.777605 -0.825253 23 1 0 0.402488 1.185748 -1.840350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112536 1.1810969 1.0822785 ********************************************************************** 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 -- -19.15184 -19.15184 -10.27632 -10.23797 -10.23779 Alpha occ. eigenvalues -- -10.19212 -10.19210 -10.18527 -10.18442 -10.18256 Alpha occ. eigenvalues -- -10.18238 -1.08217 -0.99191 -0.86264 -0.75232 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64160 -0.61845 -0.59218 Alpha occ. eigenvalues -- -0.58782 -0.52792 -0.50961 -0.49768 -0.48523 Alpha occ. eigenvalues -- -0.44839 -0.43797 -0.43331 -0.40526 -0.40503 Alpha occ. eigenvalues -- -0.39497 -0.38605 -0.37605 -0.35186 -0.33599 Alpha occ. eigenvalues -- -0.32366 -0.30712 -0.29988 -0.26217 -0.26130 Alpha occ. eigenvalues -- -0.23771 Alpha virt. eigenvalues -- 0.01201 0.08132 0.10156 0.10910 0.13078 Alpha virt. eigenvalues -- 0.13595 0.14075 0.14498 0.15470 0.17193 Alpha virt. eigenvalues -- 0.17330 0.17611 0.20196 0.20530 0.21065 Alpha virt. eigenvalues -- 0.22041 0.22372 0.22763 0.23992 0.24676 Alpha virt. eigenvalues -- 0.25517 0.28052 0.31716 0.34529 0.39857 Alpha virt. eigenvalues -- 0.42240 0.48773 0.50029 0.51627 0.53850 Alpha virt. eigenvalues -- 0.55194 0.55508 0.56425 0.59583 0.59590 Alpha virt. eigenvalues -- 0.61122 0.62248 0.63527 0.64074 0.66718 Alpha virt. eigenvalues -- 0.67516 0.67878 0.71087 0.71145 0.76819 Alpha virt. eigenvalues -- 0.78471 0.80788 0.81103 0.82514 0.83163 Alpha virt. eigenvalues -- 0.84535 0.84826 0.85254 0.86464 0.86753 Alpha virt. eigenvalues -- 0.88026 0.89904 0.91607 0.92076 0.93383 Alpha virt. eigenvalues -- 0.94080 0.94860 0.96371 1.02693 1.03198 Alpha virt. eigenvalues -- 1.08795 1.10653 1.11228 1.16013 1.17482 Alpha virt. eigenvalues -- 1.19820 1.21354 1.25614 1.30474 1.33032 Alpha virt. eigenvalues -- 1.37306 1.39218 1.48518 1.48908 1.53250 Alpha virt. eigenvalues -- 1.58337 1.60895 1.62652 1.63870 1.67130 Alpha virt. eigenvalues -- 1.69917 1.71244 1.74330 1.76612 1.77160 Alpha virt. eigenvalues -- 1.78109 1.83563 1.83729 1.87133 1.90589 Alpha virt. eigenvalues -- 1.92567 1.93262 1.99703 2.01104 2.01492 Alpha virt. eigenvalues -- 2.02179 2.05151 2.05674 2.07277 2.09660 Alpha virt. eigenvalues -- 2.12504 2.12981 2.18747 2.21069 2.21614 Alpha virt. eigenvalues -- 2.24410 2.26285 2.31059 2.36646 2.37328 Alpha virt. eigenvalues -- 2.39134 2.41223 2.44128 2.46319 2.46831 Alpha virt. eigenvalues -- 2.48842 2.54478 2.57278 2.62363 2.66995 Alpha virt. eigenvalues -- 2.67644 2.69528 2.70685 2.72708 2.77710 Alpha virt. eigenvalues -- 2.82147 2.82561 2.86914 2.89878 2.92683 Alpha virt. eigenvalues -- 2.99090 3.15564 4.01861 4.17453 4.21426 Alpha virt. eigenvalues -- 4.26808 4.27414 4.41460 4.42813 4.56018 Alpha virt. eigenvalues -- 4.56466 4.71281 5.03166 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15184 -19.15184 -10.27632 -10.23797 -10.23779 1 1 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 2 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 3 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 4 2PY 0.00001 0.00000 0.00004 -0.00006 0.00005 5 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 6 3S 0.00049 0.00010 -0.00126 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-0.00070 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00112 178 3S 0.00447 -0.00157 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00037 0.00000 0.00000 180 3PY 0.00300 -0.00148 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00054 182 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00002 -0.00002 0.00000 0.00000 0.00000 184 4ZZ -0.00002 0.00002 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 188 23 H 1S 0.00001 0.00000 0.00000 0.00000 0.00006 189 2S -0.00025 0.00008 0.00000 0.00000 0.00028 171 172 173 174 175 171 21 H 1S 0.22183 172 2S 0.11518 0.16285 173 22 C 1S 0.00000 0.00014 2.05238 174 2S -0.00012 -0.00213 -0.01288 0.32844 175 2PX 0.00000 0.00001 0.00000 0.00000 0.33726 176 2PY -0.00035 -0.00507 0.00000 0.00000 0.00000 177 2PZ -0.00011 -0.00152 0.00000 0.00000 0.00000 178 3S -0.00322 -0.01202 -0.03564 0.23201 0.00000 179 3PX 0.00000 0.00004 0.00000 0.00000 0.05923 180 3PY -0.00290 -0.00790 0.00000 0.00000 0.00000 181 3PZ -0.00031 -0.00143 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00024 -0.00108 -0.00526 0.00000 183 4YY 0.00001 -0.00025 -0.00115 -0.00445 0.00000 184 4ZZ 0.00000 0.00008 -0.00131 -0.00082 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00006 0.00028 0.00000 0.00000 0.00000 188 23 H 1S -0.00002 -0.00108 -0.00188 0.03136 -0.00004 189 2S -0.00108 -0.00381 -0.00117 0.01372 -0.00013 176 177 178 179 180 176 2PY 0.40978 177 2PZ 0.00000 0.41107 178 3S 0.00000 0.00000 0.33643 179 3PX 0.00000 0.00000 0.00000 0.05439 180 3PY 0.09454 0.00000 0.00000 0.00000 0.08242 181 3PZ 0.00000 0.08797 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00728 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00229 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00188 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.01478 0.08602 0.04159 0.00016 0.00689 189 2S 0.00934 0.05350 0.02398 0.00009 0.00670 181 182 183 184 185 181 3PZ 0.06705 182 4XX 0.00000 0.00336 183 4YY 0.00000 -0.00031 0.00183 184 4ZZ 0.00000 -0.00046 -0.00012 0.00221 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00129 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.04362 -0.00151 -0.00092 0.00637 0.00001 189 2S 0.03916 -0.00414 -0.00151 0.00674 0.00000 186 187 188 189 186 4XZ 0.00187 187 4YZ 0.00000 0.00104 188 23 H 1S 0.00001 0.00214 0.22183 189 2S 0.00001 0.00042 0.11518 0.16285 Gross orbital populations: 1 1 1 C 1S 1.99295 2 2S 0.68123 3 2PX 0.68968 4 2PY 0.72279 5 2PZ 0.68568 6 3S 0.59379 7 3PX 0.22731 8 3PY 0.29308 9 3PZ 0.23824 10 4XX -0.00486 11 4YY 0.01098 12 4ZZ -0.00444 13 4XY 0.00600 14 4XZ 0.01053 15 4YZ 0.00588 16 2 H 1S 0.53497 17 2S 0.33527 18 3 C 1S 1.99207 19 2S 0.70482 20 2PX 0.68842 21 2PY 0.76738 22 2PZ 0.60148 23 3S 0.52867 24 3PX 0.24972 25 3PY 0.19745 26 3PZ 0.37920 27 4XX 0.00056 28 4YY 0.00282 29 4ZZ -0.01855 30 4XY 0.01249 31 4XZ 0.00420 32 4YZ 0.00742 33 4 C 1S 1.99207 34 2S 0.70482 35 2PX 0.68842 36 2PY 0.76738 37 2PZ 0.60148 38 3S 0.52867 39 3PX 0.24972 40 3PY 0.19745 41 3PZ 0.37920 42 4XX 0.00056 43 4YY 0.00281 44 4ZZ -0.01855 45 4XY 0.01249 46 4XZ 0.00420 47 4YZ 0.00742 48 5 C 1S 1.99295 49 2S 0.68123 50 2PX 0.68968 51 2PY 0.72279 52 2PZ 0.68568 53 3S 0.59379 54 3PX 0.22731 55 3PY 0.29308 56 3PZ 0.23824 57 4XX -0.00486 58 4YY 0.01098 59 4ZZ -0.00444 60 4XY 0.00600 61 4XZ 0.01053 62 4YZ 0.00588 63 6 H 1S 0.53497 64 2S 0.33527 65 7 C 1S 1.99223 66 2S 0.68035 67 2PX 0.72679 68 2PY 0.68427 69 2PZ 0.68600 70 3S 0.59556 71 3PX 0.33937 72 3PY 0.27156 73 3PZ 0.27924 74 4XX 0.00594 75 4YY -0.00231 76 4ZZ -0.00199 77 4XY 0.00707 78 4XZ 0.00963 79 4YZ 0.00715 80 8 H 1S 0.53027 81 2S 0.31907 82 9 H 1S 0.53165 83 2S 0.32676 84 10 C 1S 1.99223 85 2S 0.68035 86 2PX 0.72679 87 2PY 0.68427 88 2PZ 0.68600 89 3S 0.59556 90 3PX 0.33937 91 3PY 0.27156 92 3PZ 0.27924 93 4XX 0.00594 94 4YY -0.00231 95 4ZZ -0.00199 96 4XY 0.00707 97 4XZ 0.00963 98 4YZ 0.00715 99 11 H 1S 0.53027 100 2S 0.31907 101 12 H 1S 0.53165 102 2S 0.32676 103 13 H 1S 0.53037 104 2S 0.33892 105 14 H 1S 0.53037 106 2S 0.33892 107 15 C 1S 1.99196 108 2S 0.70812 109 2PX 0.72349 110 2PY 0.54065 111 2PZ 0.72453 112 3S 0.44551 113 3PX 0.23833 114 3PY 0.10392 115 3PZ 0.23907 116 4XX 0.01351 117 4YY 0.00483 118 4ZZ 0.01366 119 4XY 0.01895 120 4XZ 0.00675 121 4YZ 0.02046 122 16 H 1S 0.54162 123 2S 0.31451 124 17 H 1S 0.54355 125 2S 0.33676 126 18 O 1S 1.99233 127 2S 0.89294 128 2PX 0.89261 129 2PY 0.95954 130 2PZ 1.06559 131 3S 1.01998 132 3PX 0.48930 133 3PY 0.56360 134 3PZ 0.62272 135 4XX 0.00514 136 4YY -0.00268 137 4ZZ -0.00985 138 4XY 0.00757 139 4XZ 0.00338 140 4YZ 0.00547 141 19 O 1S 1.99233 142 2S 0.89294 143 2PX 0.89261 144 2PY 0.95954 145 2PZ 1.06559 146 3S 1.01998 147 3PX 0.48930 148 3PY 0.56360 149 3PZ 0.62273 150 4XX 0.00514 151 4YY -0.00268 152 4ZZ -0.00985 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 C 1S 1.99264 157 2S 0.69812 158 2PX 0.60447 159 2PY 0.70689 160 2PZ 0.71229 161 3S 0.48235 162 3PX 0.13467 163 3PY 0.23700 164 3PZ 0.25900 165 4XX 0.00562 166 4YY -0.00071 167 4ZZ 0.00763 168 4XY 0.01050 169 4XZ 0.01487 170 4YZ 0.00796 171 21 H 1S 0.53952 172 2S 0.31930 173 22 C 1S 1.99264 174 2S 0.69812 175 2PX 0.60447 176 2PY 0.70688 177 2PZ 0.71229 178 3S 0.48235 179 3PX 0.13467 180 3PY 0.23700 181 3PZ 0.25900 182 4XX 0.00562 183 4YY -0.00071 184 4ZZ 0.00763 185 4XY 0.01050 186 4XZ 0.01487 187 4YZ 0.00796 188 23 H 1S 0.53952 189 2S 0.31930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070683 0.370074 0.345855 -0.051485 0.009586 -0.000012 2 H 0.370074 0.610160 -0.035308 0.006780 -0.000012 0.000000 3 C 0.345855 -0.035308 4.978302 0.654518 -0.051486 0.006780 4 C -0.051485 0.006780 0.654518 4.978300 0.345857 -0.035308 5 C 0.009586 -0.000012 -0.051486 0.345857 5.070681 0.370074 6 H -0.000012 0.000000 0.006780 -0.035308 0.370074 0.610160 7 C 0.345613 -0.040591 -0.025704 -0.033378 -0.039861 0.005163 8 H -0.033520 -0.001199 0.005134 0.000880 0.001505 -0.000134 9 H -0.030487 -0.002395 -0.004800 0.002125 0.001614 -0.000145 10 C -0.039861 0.005163 -0.033378 -0.025704 0.345613 -0.040591 11 H 0.001505 -0.000134 0.000880 0.005134 -0.033520 -0.001199 12 H 0.001614 -0.000145 0.002125 -0.004800 -0.030487 -0.002395 13 H -0.042001 -0.005887 0.366294 -0.047075 0.005510 -0.000131 14 H 0.005510 -0.000131 -0.047075 0.366294 -0.042001 -0.005887 15 C 0.001072 -0.000361 -0.000127 -0.000127 0.001072 -0.000361 16 H -0.000426 -0.000002 0.000015 0.000015 -0.000426 -0.000002 17 H 0.002680 0.000073 -0.000110 -0.000110 0.002680 0.000073 18 O -0.001101 -0.000074 0.000847 0.002475 -0.045189 0.000843 19 O -0.045189 0.000843 0.002475 0.000847 -0.001101 -0.000074 20 C 0.347084 -0.036973 -0.033714 -0.017404 -0.048201 0.005512 21 H -0.063398 -0.004988 0.002434 0.001586 0.003260 -0.000168 22 C -0.048201 0.005512 -0.017404 -0.033714 0.347084 -0.036973 23 H 0.003260 -0.000168 0.001586 0.002434 -0.063398 -0.004988 7 8 9 10 11 12 1 C 0.345613 -0.033520 -0.030487 -0.039861 0.001505 0.001614 2 H -0.040591 -0.001199 -0.002395 0.005163 -0.000134 -0.000145 3 C -0.025704 0.005134 -0.004800 -0.033378 0.000880 0.002125 4 C -0.033378 0.000880 0.002125 -0.025704 0.005134 -0.004800 5 C -0.039861 0.001505 0.001614 0.345613 -0.033520 -0.030487 6 H 0.005163 -0.000134 -0.000145 -0.040591 -0.001199 -0.002395 7 C 5.086346 0.362093 0.368586 0.357711 -0.032820 -0.030331 8 H 0.362093 0.587377 -0.035719 -0.032820 -0.010006 0.004164 9 H 0.368586 -0.035719 0.591226 -0.030331 0.004164 -0.010652 10 C 0.357711 -0.032820 -0.030331 5.086346 0.362093 0.368586 11 H -0.032820 -0.010006 0.004164 0.362093 0.587375 -0.035719 12 H -0.030331 0.004164 -0.010652 0.368586 -0.035719 0.591226 13 H 0.003486 -0.000181 0.000492 -0.000176 0.000019 -0.000003 14 H -0.000176 0.000019 -0.000003 0.003486 -0.000181 0.000492 15 C 0.000599 -0.000485 0.000016 0.000599 -0.000485 0.000016 16 H 0.000148 0.000120 -0.000002 0.000148 0.000120 -0.000002 17 H -0.001132 0.000187 0.000022 -0.001132 0.000187 0.000022 18 O 0.000883 -0.000389 -0.000019 -0.001634 0.009468 0.000158 19 O -0.001634 0.009468 0.000158 0.000883 -0.000389 -0.000019 20 C -0.025789 -0.009895 0.004507 -0.024568 0.002527 0.000201 21 H 0.006117 0.000255 -0.000159 0.000110 -0.000040 0.000008 22 C -0.024568 0.002527 0.000201 -0.025789 -0.009895 0.004507 23 H 0.000110 -0.000040 0.000008 0.006117 0.000255 -0.000159 13 14 15 16 17 18 1 C -0.042001 0.005510 0.001072 -0.000426 0.002680 -0.001101 2 H -0.005887 -0.000131 -0.000361 -0.000002 0.000073 -0.000074 3 C 0.366294 -0.047075 -0.000127 0.000015 -0.000110 0.000847 4 C -0.047075 0.366294 -0.000127 0.000015 -0.000110 0.002475 5 C 0.005510 -0.042001 0.001072 -0.000426 0.002680 -0.045189 6 H -0.000131 -0.005887 -0.000361 -0.000002 0.000073 0.000843 7 C 0.003486 -0.000176 0.000599 0.000148 -0.001132 0.000883 8 H -0.000181 0.000019 -0.000485 0.000120 0.000187 -0.000389 9 H 0.000492 -0.000003 0.000016 -0.000002 0.000022 -0.000019 10 C -0.000176 0.003486 0.000599 0.000148 -0.001132 -0.001634 11 H 0.000019 -0.000181 -0.000485 0.000120 0.000187 0.009468 12 H -0.000003 0.000492 0.000016 -0.000002 0.000022 0.000158 13 H 0.593008 -0.006588 0.000001 0.000000 0.000000 0.000003 14 H -0.006588 0.593008 0.000001 0.000000 0.000000 -0.000051 15 C 0.000001 0.000001 4.642203 0.373251 0.352769 0.264158 16 H 0.000000 0.000000 0.373251 0.617503 -0.073315 -0.033587 17 H 0.000000 0.000000 0.352769 -0.073315 0.701418 -0.053404 18 O 0.000003 -0.000051 0.264158 -0.033587 -0.053404 8.257488 19 O -0.000051 0.000003 0.264159 -0.033587 -0.053404 -0.048494 20 C 0.002221 0.000008 -0.057818 0.002833 0.002012 -0.032037 21 H 0.000333 0.000010 0.005700 0.000247 -0.000609 0.002695 22 C 0.000008 0.002221 -0.057818 0.002833 0.002013 0.227098 23 H 0.000010 0.000333 0.005700 0.000247 -0.000609 -0.042481 19 20 21 22 23 1 C -0.045189 0.347084 -0.063398 -0.048201 0.003260 2 H 0.000843 -0.036973 -0.004988 0.005512 -0.000168 3 C 0.002475 -0.033714 0.002434 -0.017404 0.001586 4 C 0.000847 -0.017404 0.001586 -0.033714 0.002434 5 C -0.001101 -0.048201 0.003260 0.347084 -0.063398 6 H -0.000074 0.005512 -0.000168 -0.036973 -0.004988 7 C -0.001634 -0.025789 0.006117 -0.024568 0.000110 8 H 0.009468 -0.009895 0.000255 0.002527 -0.000040 9 H 0.000158 0.004507 -0.000159 0.000201 0.000008 10 C 0.000883 -0.024568 0.000110 -0.025789 0.006117 11 H -0.000389 0.002527 -0.000040 -0.009895 0.000255 12 H -0.000019 0.000201 0.000008 0.004507 -0.000159 13 H -0.000051 0.002221 0.000333 0.000008 0.000010 14 H 0.000003 0.000008 0.000010 0.002221 0.000333 15 C 0.264159 -0.057818 0.005700 -0.057818 0.005700 16 H -0.033587 0.002833 0.000247 0.002833 0.000247 17 H -0.053404 0.002012 -0.000609 0.002013 -0.000609 18 O -0.048494 -0.032037 0.002695 0.227098 -0.042481 19 O 8.257486 0.227098 -0.042481 -0.032038 0.002695 20 C 0.227098 4.895983 0.375329 0.330842 -0.036462 21 H -0.042481 0.375329 0.615046 -0.036462 -0.006000 22 C -0.032038 0.330842 -0.036462 4.895984 0.375329 23 H 0.002695 -0.036462 -0.006000 0.375329 0.615046 Mulliken charges: 1 1 C -0.148854 2 H 0.129765 3 C -0.118138 4 C -0.118138 5 C -0.148854 6 H 0.129765 7 C -0.280870 8 H 0.150661 9 H 0.141593 10 C -0.280870 11 H 0.150661 12 H 0.141593 13 H 0.130708 14 H 0.130708 15 C 0.206266 16 H 0.143869 17 H 0.119688 18 O -0.507656 19 O -0.507656 20 C 0.126706 21 H 0.141174 22 C 0.126705 23 H 0.141174 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019089 3 C 0.012570 4 C 0.012570 5 C -0.019088 7 C 0.011383 10 C 0.011384 15 C 0.469823 18 O -0.507656 19 O -0.507656 20 C 0.267880 22 C 0.267879 Electronic spatial extent (au): = 1323.7697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3910 Y= 0.0000 Z= 0.1094 Tot= 1.3953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4538 YY= -66.6830 ZZ= -63.5014 XY= 0.0000 XZ= 2.2532 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4256 YY= -1.8036 ZZ= 1.3780 XY= 0.0000 XZ= 2.2532 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0660 YYY= -0.0001 ZZZ= -2.8484 XYY= -8.7897 XXY= 0.0001 XXZ= 1.5956 XZZ= 5.9717 YZZ= 0.0000 YYZ= -2.2136 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4445 YYYY= -446.1945 ZZZZ= -383.2671 XXXY= 0.0003 XXXZ= 18.3532 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -7.7355 ZZZY= -0.0001 XXYY= -234.1508 XXZZ= -209.5662 YYZZ= -135.8118 XXYZ= 0.0000 YYXZ= 4.0926 ZZXY= -0.0001 N-N= 6.768686570000D+02 E-N=-2.518930379741D+03 KE= 4.960158424887D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151841 29.025950 2 O -19.151837 29.025931 3 O -10.276322 15.888569 4 O -10.237969 15.886711 5 O -10.237786 15.895177 6 O -10.192124 15.895090 7 O -10.192095 15.885740 8 O -10.185266 15.874784 9 O -10.184424 15.888901 10 O -10.182565 15.882783 11 O -10.182382 15.889138 12 O -1.082170 2.272943 13 O -0.991909 2.735943 14 O -0.862635 1.369792 15 O -0.752322 1.585994 16 O -0.749532 1.504893 17 O -0.741178 1.508256 18 O -0.641597 1.710366 19 O -0.618450 1.581318 20 O -0.592177 1.505042 21 O -0.587817 1.481143 22 O -0.527917 1.019613 23 O -0.509607 1.090722 24 O -0.497684 1.537237 25 O -0.485235 1.472969 26 O -0.448391 1.147454 27 O -0.437967 1.530198 28 O -0.433314 1.391675 29 O -0.405255 1.380334 30 O -0.405030 1.341524 31 O -0.394967 1.177229 32 O -0.386052 1.201230 33 O -0.376046 1.489363 34 O -0.351858 1.595368 35 O -0.335985 2.232422 36 O -0.323658 1.652461 37 O -0.307118 1.458171 38 O -0.299875 1.564617 39 O -0.262170 2.081663 40 O -0.261295 1.600073 41 O -0.237713 1.749133 42 V 0.012012 1.420335 43 V 0.081324 0.928672 44 V 0.101561 1.054929 45 V 0.109100 0.991144 46 V 0.130785 1.877688 47 V 0.135950 1.149833 48 V 0.140746 1.552034 49 V 0.144980 1.063859 50 V 0.154697 1.194168 51 V 0.171931 1.351004 52 V 0.173297 1.565949 53 V 0.176115 1.276112 54 V 0.201957 1.728784 55 V 0.205300 1.205885 56 V 0.210650 1.599184 57 V 0.220406 1.669862 58 V 0.223722 1.688234 59 V 0.227629 1.186594 60 V 0.239924 1.566039 61 V 0.246757 1.893844 62 V 0.255169 1.659174 63 V 0.280520 1.671566 64 V 0.317164 2.496015 65 V 0.345286 1.894867 66 V 0.398573 2.187211 67 V 0.422400 2.115583 68 V 0.487730 1.683724 69 V 0.500291 1.875471 70 V 0.516272 1.798022 71 V 0.538500 1.936039 72 V 0.551938 2.648620 73 V 0.555080 2.022814 74 V 0.564249 2.299483 75 V 0.595831 2.315251 76 V 0.595902 2.437354 77 V 0.611220 2.340900 78 V 0.622479 2.206606 79 V 0.635270 2.520979 80 V 0.640735 2.283351 81 V 0.667179 2.360124 82 V 0.675163 2.459874 83 V 0.678778 2.702402 84 V 0.710875 2.371163 85 V 0.711450 2.258079 86 V 0.768187 2.208201 87 V 0.784706 2.153033 88 V 0.807884 2.692648 89 V 0.811025 2.249140 90 V 0.825138 2.396179 91 V 0.831634 2.610514 92 V 0.845354 2.783765 93 V 0.848262 2.793352 94 V 0.852543 2.492023 95 V 0.864640 2.688551 96 V 0.867533 2.607050 97 V 0.880261 2.586301 98 V 0.899044 2.533493 99 V 0.916066 2.689543 100 V 0.920760 2.403273 101 V 0.933827 2.518021 102 V 0.940801 2.864083 103 V 0.948596 2.797507 104 V 0.963706 2.539239 105 V 1.026925 2.599374 106 V 1.031977 2.802036 107 V 1.087947 2.313067 108 V 1.106534 2.872575 109 V 1.112276 3.111974 110 V 1.160128 2.386077 111 V 1.174821 2.557724 112 V 1.198202 2.563126 113 V 1.213536 2.288162 114 V 1.256141 2.482562 115 V 1.304735 2.608901 116 V 1.330316 2.550765 117 V 1.373057 2.939163 118 V 1.392183 2.867940 119 V 1.485176 2.626460 120 V 1.489085 2.678720 121 V 1.532501 2.725749 122 V 1.583370 2.743512 123 V 1.608947 2.758069 124 V 1.626519 2.900688 125 V 1.638701 2.834593 126 V 1.671302 2.898002 127 V 1.699172 2.985542 128 V 1.712438 3.009434 129 V 1.743304 2.988751 130 V 1.766117 3.038292 131 V 1.771600 3.106583 132 V 1.781088 3.047560 133 V 1.835632 3.348672 134 V 1.837288 3.057141 135 V 1.871328 3.325257 136 V 1.905893 3.274085 137 V 1.925673 3.387314 138 V 1.932616 3.290205 139 V 1.997026 3.534644 140 V 2.011041 3.867256 141 V 2.014923 3.693460 142 V 2.021791 3.390731 143 V 2.051509 3.637785 144 V 2.056740 3.502696 145 V 2.072766 3.515725 146 V 2.096601 3.528290 147 V 2.125035 3.542670 148 V 2.129809 3.629882 149 V 2.187467 3.452601 150 V 2.210689 3.742015 151 V 2.216144 3.871052 152 V 2.244105 3.806883 153 V 2.262851 3.675195 154 V 2.310588 3.760064 155 V 2.366456 3.767633 156 V 2.373282 3.814779 157 V 2.391340 3.785473 158 V 2.412234 3.733489 159 V 2.441276 4.009482 160 V 2.463190 3.892823 161 V 2.468315 3.932337 162 V 2.488423 3.944818 163 V 2.544777 3.988404 164 V 2.572785 4.036068 165 V 2.623626 4.312805 166 V 2.669951 4.163054 167 V 2.676441 4.200037 168 V 2.695280 4.183164 169 V 2.706853 4.236303 170 V 2.727076 4.238690 171 V 2.777099 4.474050 172 V 2.821473 4.340314 173 V 2.825613 4.373817 174 V 2.869145 4.648304 175 V 2.898784 4.626224 176 V 2.926827 4.663991 177 V 2.990896 4.591703 178 V 3.155638 5.126469 179 V 4.018614 10.853653 180 V 4.174533 10.154211 181 V 4.214259 10.610200 182 V 4.268078 10.215225 183 V 4.274141 10.388342 184 V 4.414602 10.638418 185 V 4.428131 10.559572 186 V 4.560182 10.555211 187 V 4.564662 10.636763 188 V 4.712807 11.132537 189 V 5.031656 12.108596 Total kinetic energy from orbitals= 4.960158424887D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d)|C9H12O2|JEF15|30-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine gfprint pop=full||ex2exoprodblyp||0,1|C,-0.8127073903,-1.2956 964414,-0.0178905034|H,-0.8364934479,-2.3893244027,-0.0404218729|C,-2. 0262135106,-0.6697574717,-0.6726121697|C,-2.026233402,0.6698494133,-0. 6724576604|C,-0.8127463262,1.2956738095,-0.0175913961|H,-0.8365660436, 2.3893061827,-0.0398695019|C,-0.7330144084,-0.7773577808,1.4451501591| H,0.1708492252,-1.1771507124,1.9162735071|H,-1.5860357499,-1.168776251 3,2.0083865914|C,-0.7330383467,0.7769992779,1.4453299649|H,0.170812887 ,1.1767106142,1.916545771|H,-1.5860730682,1.1682606136,2.0086551684|H, -2.8267877204,-1.2754497056,-1.089099488|H,-2.8268259238,1.2756140279, -1.0888045505|C,2.2709932099,-0.0000161263,0.3535175328|H,3.3420354631 ,0.0000293066,0.1171864502|H,2.136704642,-0.000153827,1.4478258369|O,1 .6727022801,1.1450603772,-0.2178295414|O,1.672740534,-1.1449681612,-0. 2181179054|C,0.4222452519,-0.7775142761,-0.800874664|H,0.4075872735,-1 .1855464762,-1.8162440418|C,0.4222245641,0.777709787,-0.800690647|H,0. 407567007,1.1859812227,-1.8159640393||Version=EM64W-G09RevD.01|State=1 -A|HF=-500.58488|RMSD=2.993e-009|RMSF=6.346e-005|Dipole=-0.5477213,-0. 000014,0.0368931|Quadrupole=0.2789819,-1.3409192,1.0619373,-0.0001707, 1.6668427,-0.0002934|PG=C01 [X(C9H12O2)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 11 minutes 46.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 10:56:41 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoprodblyp.chk" -------------- ex2exoprodblyp -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8127073903,-1.2956964414,-0.0178905034 H,0,-0.8364934479,-2.3893244027,-0.0404218729 C,0,-2.0262135106,-0.6697574717,-0.6726121697 C,0,-2.026233402,0.6698494133,-0.6724576604 C,0,-0.8127463262,1.2956738095,-0.0175913961 H,0,-0.8365660436,2.3893061827,-0.0398695019 C,0,-0.7330144084,-0.7773577808,1.4451501591 H,0,0.1708492252,-1.1771507124,1.9162735071 H,0,-1.5860357499,-1.1687762513,2.0083865914 C,0,-0.7330383467,0.7769992779,1.4453299649 H,0,0.170812887,1.1767106142,1.916545771 H,0,-1.5860730682,1.1682606136,2.0086551684 H,0,-2.8267877204,-1.2754497056,-1.089099488 H,0,-2.8268259238,1.2756140279,-1.0888045505 C,0,2.2709932099,-0.0000161263,0.3535175328 H,0,3.3420354631,0.0000293066,0.1171864502 H,0,2.136704642,-0.000153827,1.4478258369 O,0,1.6727022801,1.1450603772,-0.2178295414 O,0,1.672740534,-1.1449681612,-0.2181179054 C,0,0.4222452519,-0.7775142761,-0.800874664 H,0,0.4075872735,-1.1855464762,-1.8162440418 C,0,0.4222245641,0.777709787,-0.800690647 H,0,0.407567007,1.1859812227,-1.8159640393 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5143 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5542 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.5513 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.3396 calculate D2E/DX2 analytically ! ! R6 R(3,13) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.5143 calculate D2E/DX2 analytically ! ! R8 R(4,14) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.5542 calculate D2E/DX2 analytically ! ! R11 R(5,22) 1.5513 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0946 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5544 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0946 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.1025 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4127 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4127 calculate D2E/DX2 analytically ! ! R21 R(18,22) 1.4277 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4277 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0944 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.5552 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.7584 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.7236 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.9246 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 108.0736 calculate D2E/DX2 analytically ! ! A5 A(3,1,20) 106.3584 calculate D2E/DX2 analytically ! ! A6 A(7,1,20) 108.838 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 114.4135 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 121.7097 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 123.871 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 114.4135 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 123.871 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 121.7097 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 112.7583 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 108.0736 calculate D2E/DX2 analytically ! ! A15 A(4,5,22) 106.3585 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 110.7236 calculate D2E/DX2 analytically ! ! A17 A(6,5,22) 109.9246 calculate D2E/DX2 analytically ! ! A18 A(10,5,22) 108.8378 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 109.0026 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 108.9758 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 109.4885 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.9395 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.4144 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.9485 calculate D2E/DX2 analytically ! ! A25 A(5,10,7) 109.4885 calculate D2E/DX2 analytically ! ! A26 A(5,10,11) 109.0025 calculate D2E/DX2 analytically ! ! A27 A(5,10,12) 108.9758 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 111.4144 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.9484 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.9396 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 109.4393 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 109.05 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.0498 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 110.4845 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 110.4847 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 108.2978 calculate D2E/DX2 analytically ! ! A37 A(15,18,22) 109.117 calculate D2E/DX2 analytically ! ! A38 A(15,19,20) 109.117 calculate D2E/DX2 analytically ! ! A39 A(1,20,19) 113.9075 calculate D2E/DX2 analytically ! ! A40 A(1,20,21) 109.4553 calculate D2E/DX2 analytically ! ! A41 A(1,20,22) 109.5087 calculate D2E/DX2 analytically ! ! A42 A(19,20,21) 107.1261 calculate D2E/DX2 analytically ! ! A43 A(19,20,22) 104.912 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 111.8977 calculate D2E/DX2 analytically ! ! A45 A(5,22,18) 113.9071 calculate D2E/DX2 analytically ! ! A46 A(5,22,20) 109.5087 calculate D2E/DX2 analytically ! ! A47 A(5,22,23) 109.4556 calculate D2E/DX2 analytically ! ! A48 A(18,22,20) 104.9121 calculate D2E/DX2 analytically ! ! A49 A(18,22,23) 107.1263 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 111.8977 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -179.5221 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,13) 1.3271 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 57.7564 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,13) -121.3944 calculate D2E/DX2 analytically ! ! D5 D(20,1,3,4) -58.9726 calculate D2E/DX2 analytically ! ! D6 D(20,1,3,13) 121.8766 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 59.156 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -57.2212 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) -178.7374 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,8) -176.889 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,9) 66.7338 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,10) -54.7824 calculate D2E/DX2 analytically ! ! D13 D(20,1,7,8) -61.7783 calculate D2E/DX2 analytically ! ! D14 D(20,1,7,9) -178.1556 calculate D2E/DX2 analytically ! ! D15 D(20,1,7,10) 60.3282 calculate D2E/DX2 analytically ! ! D16 D(2,1,20,19) -64.655 calculate D2E/DX2 analytically ! ! D17 D(2,1,20,21) 55.2266 calculate D2E/DX2 analytically ! ! D18 D(2,1,20,22) 178.236 calculate D2E/DX2 analytically ! ! D19 D(3,1,20,19) 172.9853 calculate D2E/DX2 analytically ! ! D20 D(3,1,20,21) -67.1331 calculate D2E/DX2 analytically ! ! D21 D(3,1,20,22) 55.8763 calculate D2E/DX2 analytically ! ! D22 D(7,1,20,19) 56.7685 calculate D2E/DX2 analytically ! ! D23 D(7,1,20,21) 176.6501 calculate D2E/DX2 analytically ! ! D24 D(7,1,20,22) -60.3405 calculate D2E/DX2 analytically ! ! D25 D(1,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,3,4,14) -179.1298 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,5) 179.1299 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,14) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 179.5222 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,10) -57.7564 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,22) 58.9726 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,6) -1.3271 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,10) 121.3943 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,22) -121.8767 calculate D2E/DX2 analytically ! ! D35 D(4,5,10,7) 54.7824 calculate D2E/DX2 analytically ! ! D36 D(4,5,10,11) 176.889 calculate D2E/DX2 analytically ! ! D37 D(4,5,10,12) -66.7337 calculate D2E/DX2 analytically ! ! D38 D(6,5,10,7) 178.7374 calculate D2E/DX2 analytically ! ! D39 D(6,5,10,11) -59.1561 calculate D2E/DX2 analytically ! ! D40 D(6,5,10,12) 57.2213 calculate D2E/DX2 analytically ! ! D41 D(22,5,10,7) -60.3283 calculate D2E/DX2 analytically ! ! D42 D(22,5,10,11) 61.7783 calculate D2E/DX2 analytically ! ! D43 D(22,5,10,12) 178.1556 calculate D2E/DX2 analytically ! ! D44 D(4,5,22,18) -172.9846 calculate D2E/DX2 analytically ! ! D45 D(4,5,22,20) -55.8757 calculate D2E/DX2 analytically ! ! D46 D(4,5,22,23) 67.1337 calculate D2E/DX2 analytically ! ! D47 D(6,5,22,18) 64.6555 calculate D2E/DX2 analytically ! ! D48 D(6,5,22,20) -178.2356 calculate D2E/DX2 analytically ! ! D49 D(6,5,22,23) -55.2261 calculate D2E/DX2 analytically ! ! D50 D(10,5,22,18) -56.7679 calculate D2E/DX2 analytically ! ! D51 D(10,5,22,20) 60.341 calculate D2E/DX2 analytically ! ! D52 D(10,5,22,23) -176.6495 calculate D2E/DX2 analytically ! ! D53 D(1,7,10,5) 0.0 calculate D2E/DX2 analytically ! ! D54 D(1,7,10,11) -120.6508 calculate D2E/DX2 analytically ! ! D55 D(1,7,10,12) 120.3197 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,5) 120.6507 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) -119.0296 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,5) -120.3198 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) 119.0295 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0001 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,22) 137.6875 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,22) -101.9908 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,22) 19.1409 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,20) -137.6881 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,20) 101.9901 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,20) -19.1414 calculate D2E/DX2 analytically ! ! D68 D(15,18,22,5) 108.278 calculate D2E/DX2 analytically ! ! D69 D(15,18,22,20) -11.4624 calculate D2E/DX2 analytically ! ! D70 D(15,18,22,23) -130.5349 calculate D2E/DX2 analytically ! ! D71 D(15,19,20,1) -108.2769 calculate D2E/DX2 analytically ! ! D72 D(15,19,20,21) 130.5361 calculate D2E/DX2 analytically ! ! D73 D(15,19,20,22) 11.4637 calculate D2E/DX2 analytically ! ! D74 D(1,20,22,5) -0.0003 calculate D2E/DX2 analytically ! ! D75 D(1,20,22,18) 122.6336 calculate D2E/DX2 analytically ! ! D76 D(1,20,22,23) -121.5506 calculate D2E/DX2 analytically ! ! D77 D(19,20,22,5) -122.6347 calculate D2E/DX2 analytically ! ! D78 D(19,20,22,18) -0.0008 calculate D2E/DX2 analytically ! ! D79 D(19,20,22,23) 115.815 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,5) 121.5496 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,18) -115.8164 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) -0.0006 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 -0.812707 -1.295696 -0.017891 2 1 0 -0.836493 -2.389324 -0.040422 3 6 0 -2.026214 -0.669757 -0.672612 4 6 0 -2.026233 0.669849 -0.672458 5 6 0 -0.812746 1.295674 -0.017591 6 1 0 -0.836566 2.389306 -0.039870 7 6 0 -0.733014 -0.777358 1.445150 8 1 0 0.170849 -1.177151 1.916274 9 1 0 -1.586036 -1.168776 2.008387 10 6 0 -0.733038 0.776999 1.445330 11 1 0 0.170813 1.176711 1.916546 12 1 0 -1.586073 1.168261 2.008655 13 1 0 -2.826788 -1.275450 -1.089099 14 1 0 -2.826826 1.275614 -1.088805 15 6 0 2.270993 -0.000016 0.353518 16 1 0 3.342035 0.000029 0.117186 17 1 0 2.136705 -0.000154 1.447826 18 8 0 1.672702 1.145060 -0.217830 19 8 0 1.672741 -1.144968 -0.218118 20 6 0 0.422245 -0.777514 -0.800875 21 1 0 0.407587 -1.185546 -1.816244 22 6 0 0.422225 0.777710 -0.800691 23 1 0 0.407567 1.185981 -1.815964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094119 0.000000 3 C 1.514284 2.184493 0.000000 4 C 2.400932 3.342678 1.339607 0.000000 5 C 2.591370 3.685145 2.400932 1.514284 0.000000 6 H 3.685145 4.778631 3.342678 2.184493 1.094119 7 C 1.554192 2.194554 2.483719 2.872471 2.538391 8 H 2.173115 2.512521 3.433200 3.865244 3.289704 9 H 2.172543 2.499834 2.762341 3.280434 3.282694 10 C 2.538391 3.499109 2.872470 2.483719 1.554193 11 H 3.289704 4.190584 3.865244 3.433200 2.173115 12 H 3.282692 4.173368 3.280431 2.762340 2.172543 13 H 2.281319 2.510321 1.086850 2.144450 3.437320 14 H 3.437320 4.300268 2.144450 1.086850 2.281319 15 C 3.365404 3.939601 4.468499 4.468501 3.365410 16 H 4.354198 4.816010 5.467220 5.467221 4.354202 17 H 3.539179 4.094255 4.719588 4.719593 3.539192 18 O 3.489202 4.338135 4.145162 3.756945 2.498046 19 O 2.498052 2.806466 3.756947 4.145165 3.489210 20 C 1.551349 2.181890 2.454183 2.847174 2.537094 21 H 2.176081 2.479992 2.738123 3.267143 3.298609 22 C 2.537094 3.491774 2.847177 2.454185 1.551349 23 H 3.298615 4.181273 3.267156 2.738135 2.176084 6 7 8 9 10 6 H 0.000000 7 C 3.499109 0.000000 8 H 4.190584 1.094879 0.000000 9 H 4.173369 1.094573 1.759318 0.000000 10 C 2.194554 1.554357 2.203974 2.197881 0.000000 11 H 2.512521 2.203974 2.353861 2.931938 1.094879 12 H 2.499833 2.197880 2.931939 2.337037 1.094572 13 H 4.300268 3.324816 4.245911 3.338452 3.875521 14 H 2.510321 3.875521 4.902306 4.136085 3.324816 15 C 3.939612 3.289374 2.870271 4.356749 3.289379 16 H 4.816017 4.355898 3.831304 5.406351 4.355901 17 H 4.094276 2.973103 2.338665 3.941916 2.973113 18 O 2.806465 3.499809 3.493225 4.574850 2.947738 19 O 4.338143 2.947754 2.610046 3.946836 3.499827 20 C 3.491774 2.525718 2.757862 3.475374 2.965911 21 H 4.181267 3.479121 3.740027 4.313075 3.973723 22 C 2.181890 2.965908 3.356570 3.963942 2.525716 23 H 2.479994 3.973725 4.423802 4.913755 3.479121 11 12 13 14 15 11 H 0.000000 12 H 1.759319 0.000000 13 H 4.902306 4.136082 0.000000 14 H 4.245910 3.338450 2.551064 0.000000 15 C 2.870279 4.356755 5.449334 5.449338 0.000000 16 H 3.831309 5.406355 6.413763 6.413765 1.096806 17 H 2.338683 3.941928 5.718271 5.718279 1.102517 18 O 2.610025 3.946820 5.182991 4.584910 1.412653 19 O 3.493246 4.574867 4.584909 5.182993 1.412653 20 C 3.356574 3.963943 3.299580 3.854180 2.314086 21 H 4.423804 4.913750 3.316324 4.128911 3.096067 22 C 2.757858 3.475372 3.854183 3.299583 2.314087 23 H 3.740022 4.313076 4.128925 3.316337 3.096062 16 17 18 19 20 16 H 0.000000 17 H 1.795390 0.000000 18 O 2.051830 2.073939 0.000000 19 O 2.051827 2.073941 2.290029 0.000000 20 C 3.157940 2.932629 2.366406 1.427714 0.000000 21 H 3.708737 3.879324 3.096316 2.038692 1.094386 22 C 3.157939 2.932634 1.427714 2.366405 1.555224 23 H 3.708727 3.879324 2.038695 3.096304 2.210415 21 22 23 21 H 0.000000 22 C 2.210416 0.000000 23 H 2.371528 1.094386 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 -0.797596 -1.295686 -0.028406 2 1 0 -0.821645 -2.389317 -0.050530 3 6 0 -2.018353 -0.669815 -0.669573 4 6 0 -2.018357 0.669792 -0.669588 5 6 0 -0.797603 1.295684 -0.028435 6 1 0 -0.821659 2.389314 -0.050584 7 6 0 -0.701515 -0.777163 1.433585 8 1 0 0.207565 -1.176907 1.894605 9 1 0 -1.548178 -1.168499 2.006391 10 6 0 -0.701519 0.777194 1.433567 11 1 0 0.207558 1.176954 1.894579 12 1 0 -1.548186 1.168538 2.006363 13 1 0 -2.823549 -1.275550 -1.076989 14 1 0 -2.823556 1.275514 -1.077018 15 6 0 2.290085 0.000003 0.308273 16 1 0 3.358413 0.000005 0.059959 17 1 0 2.168063 0.000006 1.404017 18 8 0 1.685445 1.145014 -0.256482 19 8 0 1.685454 -1.145014 -0.256480 20 6 0 0.428514 -0.777619 -0.825240 21 1 0 0.402479 -1.185779 -1.840329 22 6 0 0.428513 0.777605 -0.825253 23 1 0 0.402488 1.185748 -1.840350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112536 1.1810969 1.0822785 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.507238725033 -2.448491870607 -0.053678879264 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 -1.507238725033 -2.448491870607 -0.053678879264 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 -1.507238725033 -2.448491870607 -0.053678879264 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.507238725033 -2.448491870607 -0.053678879264 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -1.552684870666 -4.515154030078 -0.095488449328 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -1.552684870666 -4.515154030078 -0.095488449328 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -3.814134847813 -1.265766902913 -1.265309087992 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 8 SP 3 bf 19 - 22 -3.814134847813 -1.265766902913 -1.265309087992 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 9 SP 1 bf 23 - 26 -3.814134847813 -1.265766902913 -1.265309087992 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -3.814134847813 -1.265766902913 -1.265309087992 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -3.814141117833 1.265723252487 -1.265338103191 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 12 SP 3 bf 34 - 37 -3.814141117833 1.265723252487 -1.265338103191 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 13 SP 1 bf 38 - 41 -3.814141117833 1.265723252487 -1.265338103191 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -3.814141117833 1.265723252487 -1.265338103191 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -1.507251713475 2.448488245486 -0.053734580790 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 C5 Shell 16 SP 3 bf 49 - 52 -1.507251713475 2.448488245486 -0.053734580790 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 C5 Shell 17 SP 1 bf 53 - 56 -1.507251713475 2.448488245486 -0.053734580790 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -1.507251713475 2.448488245486 -0.053734580790 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.552710308732 4.515149127353 -0.095589636396 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 -1.552710308732 4.515149127353 -0.095589636396 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.325670388698 -1.468625001008 2.709082551619 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 -1.325670388698 -1.468625001008 2.709082551619 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 -1.325670388698 -1.468625001008 2.709082551619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.325670388698 -1.468625001008 2.709082551619 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.392241349009 -2.224032582709 3.580284112330 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 0.392241349009 -2.224032582709 3.580284112330 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -2.925631823950 -2.208143566293 3.791528671813 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -2.925631823950 -2.208143566293 3.791528671813 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.325679274216 1.468684172436 2.709049899658 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 C10 Shell 30 SP 3 bf 85 - 88 -1.325679274216 1.468684172436 2.709049899658 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 C10 Shell 31 SP 1 bf 89 - 92 -1.325679274216 1.468684172436 2.709049899658 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.325679274216 1.468684172436 2.709049899658 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.392227728390 2.224120709355 3.580234615425 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 0.392227728390 2.224120709355 3.580234615425 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.925647726790 2.208216100350 3.791476265328 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 -2.925647726790 2.208216100350 3.791476265328 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.335734646867 -2.410440244532 -2.035215144163 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.335734646867 -2.410440244532 -2.035215144163 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.335747183413 2.410371591815 -2.035269070197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.335747183413 2.410371591815 -2.035269070197 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.327634224727 0.000005231897 0.582551242096 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 C15 Shell 42 SP 3 bf 108 - 111 4.327634224727 0.000005231897 0.582551242096 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 C15 Shell 43 SP 1 bf 112 - 115 4.327634224727 0.000005231897 0.582551242096 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.327634224727 0.000005231897 0.582551242096 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 6.346481225664 0.000009145468 0.113306867204 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 6.346481225664 0.000009145468 0.113306867204 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 4.097045378689 0.000010460680 2.653207083188 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 4.097045378689 0.000010460680 2.653207083188 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 3.185029093137 2.163763405364 -0.484680869680 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 O18 Shell 50 SP 3 bf 127 - 130 3.185029093137 2.163763405364 -0.484680869680 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 O18 Shell 51 SP 1 bf 131 - 134 3.185029093137 2.163763405364 -0.484680869680 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 3.185029093137 2.163763405364 -0.484680869680 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.185047329423 -2.163763403682 -0.484677151009 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 O19 Shell 54 SP 3 bf 142 - 145 3.185047329423 -2.163763403682 -0.484677151009 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 O19 Shell 55 SP 1 bf 146 - 149 3.185047329423 -2.163763403682 -0.484677151009 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.185047329423 -2.163763403682 -0.484677151009 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 0.809774117058 -1.469486329651 -1.559476939468 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 C20 Shell 58 SP 3 bf 157 - 160 0.809774117058 -1.469486329651 -1.559476939468 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 C20 Shell 59 SP 1 bf 161 - 164 0.809774117058 -1.469486329651 -1.559476939468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 0.809774117058 -1.469486329651 -1.559476939468 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 0.760574840650 -2.240798442671 -3.477718423912 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 0.760574840650 -2.240798442671 -3.477718423912 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 0.809771481063 1.469461245483 -1.559501910849 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 C22 Shell 64 SP 3 bf 174 - 177 0.809771481063 1.469461245483 -1.559501910849 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 C22 Shell 65 SP 1 bf 178 - 181 0.809771481063 1.469461245483 -1.559501910849 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 0.809771481063 1.469461245483 -1.559501910849 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.760592122854 2.240739456155 -3.477757876700 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 0.760592122854 2.240739456155 -3.477757876700 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 676.8686570000 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoprodblyp.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) = -500.584879969 A.U. after 1 cycles NFock= 1 Conv=0.14D-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= 7.58D+01 3.97D+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= 1.32D+01 8.23D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.73D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.51D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.96D-13 5.52D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15184 -19.15184 -10.27632 -10.23797 -10.23779 Alpha occ. eigenvalues -- -10.19212 -10.19210 -10.18527 -10.18442 -10.18256 Alpha occ. eigenvalues -- -10.18238 -1.08217 -0.99191 -0.86264 -0.75232 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64160 -0.61845 -0.59218 Alpha occ. eigenvalues -- -0.58782 -0.52792 -0.50961 -0.49768 -0.48523 Alpha occ. eigenvalues -- -0.44839 -0.43797 -0.43331 -0.40526 -0.40503 Alpha occ. eigenvalues -- -0.39497 -0.38605 -0.37605 -0.35186 -0.33599 Alpha occ. eigenvalues -- -0.32366 -0.30712 -0.29988 -0.26217 -0.26130 Alpha occ. eigenvalues -- -0.23771 Alpha virt. eigenvalues -- 0.01201 0.08132 0.10156 0.10910 0.13078 Alpha virt. eigenvalues -- 0.13595 0.14075 0.14498 0.15470 0.17193 Alpha virt. eigenvalues -- 0.17330 0.17611 0.20196 0.20530 0.21065 Alpha virt. eigenvalues -- 0.22041 0.22372 0.22763 0.23992 0.24676 Alpha virt. eigenvalues -- 0.25517 0.28052 0.31716 0.34529 0.39857 Alpha virt. eigenvalues -- 0.42240 0.48773 0.50029 0.51627 0.53850 Alpha virt. eigenvalues -- 0.55194 0.55508 0.56425 0.59583 0.59590 Alpha virt. eigenvalues -- 0.61122 0.62248 0.63527 0.64074 0.66718 Alpha virt. eigenvalues -- 0.67516 0.67878 0.71088 0.71145 0.76819 Alpha virt. eigenvalues -- 0.78471 0.80788 0.81103 0.82514 0.83163 Alpha virt. eigenvalues -- 0.84535 0.84826 0.85254 0.86464 0.86753 Alpha virt. eigenvalues -- 0.88026 0.89904 0.91607 0.92076 0.93383 Alpha virt. eigenvalues -- 0.94080 0.94860 0.96371 1.02693 1.03198 Alpha virt. eigenvalues -- 1.08795 1.10653 1.11228 1.16013 1.17482 Alpha virt. eigenvalues -- 1.19820 1.21354 1.25614 1.30474 1.33032 Alpha virt. eigenvalues -- 1.37306 1.39218 1.48518 1.48908 1.53250 Alpha virt. eigenvalues -- 1.58337 1.60895 1.62652 1.63870 1.67130 Alpha virt. eigenvalues -- 1.69917 1.71244 1.74330 1.76612 1.77160 Alpha virt. eigenvalues -- 1.78109 1.83563 1.83729 1.87133 1.90589 Alpha virt. eigenvalues -- 1.92567 1.93262 1.99703 2.01104 2.01492 Alpha virt. eigenvalues -- 2.02179 2.05151 2.05674 2.07277 2.09660 Alpha virt. eigenvalues -- 2.12504 2.12981 2.18747 2.21069 2.21614 Alpha virt. eigenvalues -- 2.24410 2.26285 2.31059 2.36646 2.37328 Alpha virt. eigenvalues -- 2.39134 2.41223 2.44128 2.46319 2.46831 Alpha virt. eigenvalues -- 2.48842 2.54478 2.57278 2.62363 2.66995 Alpha virt. eigenvalues -- 2.67644 2.69528 2.70685 2.72708 2.77710 Alpha virt. eigenvalues -- 2.82147 2.82561 2.86914 2.89878 2.92683 Alpha virt. eigenvalues -- 2.99090 3.15564 4.01861 4.17453 4.21426 Alpha virt. eigenvalues -- 4.26808 4.27414 4.41460 4.42813 4.56018 Alpha virt. eigenvalues -- 4.56466 4.71281 5.03166 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15184 -19.15184 -10.27632 -10.23797 -10.23779 1 1 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 2 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 3 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 4 2PY 0.00001 0.00000 0.00004 -0.00006 0.00005 5 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 6 3S 0.00049 0.00010 -0.00126 0.00329 -0.00682 7 3PX -0.00016 -0.00025 -0.00031 0.00184 -0.00257 8 3PY 0.00019 0.00002 -0.00080 0.00067 -0.00225 9 3PZ 0.00002 -0.00026 -0.00064 -0.00045 0.00021 10 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 11 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 12 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 13 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 14 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00006 15 4YZ 0.00001 0.00000 -0.00002 0.00003 -0.00001 16 2 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 17 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 18 3 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 19 2S 0.00012 0.00008 -0.00009 -0.00022 0.00022 20 2PX 0.00003 0.00002 -0.00002 -0.00007 0.00009 21 2PY -0.00001 0.00001 -0.00005 -0.00002 -0.00004 22 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 23 3S -0.00103 -0.00042 0.00015 0.00059 0.00006 24 3PX -0.00060 -0.00023 0.00033 0.00023 -0.00018 25 3PY -0.00029 0.00007 0.00029 -0.00011 0.00053 26 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 27 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 28 4YY 0.00003 0.00002 -0.00002 -0.00005 0.00014 29 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 30 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 31 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00006 32 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 33 4 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 34 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 35 2PX -0.00003 0.00002 -0.00002 -0.00007 -0.00009 36 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 37 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 38 3S 0.00100 -0.00049 0.00015 0.00059 -0.00006 39 3PX 0.00058 -0.00027 0.00033 0.00023 0.00018 40 3PY -0.00029 -0.00005 -0.00029 0.00011 0.00053 41 3PZ 0.00019 -0.00005 0.00014 0.00008 0.00009 42 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 43 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 44 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 45 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 46 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00006 47 4YZ 0.00001 0.00000 0.00000 0.00006 0.00003 48 5 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 49 2S -0.00001 0.00004 0.00020 -0.00023 -0.00056 50 2PX -0.00003 0.00005 0.00000 -0.00008 0.00023 51 2PY 0.00001 0.00000 -0.00004 0.00006 0.00005 52 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 53 3S -0.00048 0.00014 -0.00126 0.00328 0.00682 54 3PX 0.00014 -0.00026 -0.00031 0.00184 0.00257 55 3PY 0.00019 -0.00003 0.00080 -0.00067 -0.00225 56 3PZ -0.00004 -0.00025 -0.00064 -0.00045 -0.00021 57 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 58 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 59 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 60 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 61 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00006 62 4YZ 0.00001 0.00000 0.00002 -0.00003 -0.00001 63 6 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 64 2S -0.00004 0.00002 -0.00026 0.00016 0.00019 65 7 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 66 2S 0.00000 -0.00007 -0.00012 -0.00020 0.00046 67 2PX 0.00005 0.00001 -0.00010 -0.00012 0.00015 68 2PY 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 69 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 70 3S -0.00011 0.00038 0.00102 0.00002 -0.00081 71 3PX -0.00018 0.00008 0.00031 0.00055 -0.00164 72 3PY -0.00009 -0.00002 -0.00011 0.00016 -0.00106 73 3PZ 0.00022 -0.00006 -0.00051 -0.00019 0.00037 74 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 75 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 76 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 77 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 78 4XZ -0.00003 -0.00002 0.00002 -0.00005 0.00005 79 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 80 8 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00019 81 2S -0.00010 -0.00017 -0.00016 -0.00039 0.00046 82 9 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 83 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 84 10 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 85 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 86 2PX -0.00005 0.00001 -0.00010 -0.00012 -0.00015 87 2PY 0.00000 0.00003 0.00004 0.00004 -0.00004 88 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 89 3S 0.00014 0.00037 0.00102 0.00002 0.00081 90 3PX 0.00018 0.00007 0.00031 0.00055 0.00164 91 3PY -0.00008 0.00003 0.00011 -0.00016 -0.00106 92 3PZ -0.00023 -0.00004 -0.00051 -0.00019 -0.00037 93 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 94 4YY -0.00002 -0.00002 -0.00006 -0.00010 -0.00014 95 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 96 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 97 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00005 98 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 99 11 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 100 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 101 12 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 102 2S 0.00013 -0.00002 0.00017 0.00048 0.00100 103 13 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 104 2S -0.00017 -0.00003 0.00018 0.00000 0.00004 105 14 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 106 2S 0.00017 -0.00005 0.00018 0.00000 -0.00004 107 15 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 108 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 109 2PX -0.00001 -0.00018 -0.00080 0.00003 0.00000 110 2PY -0.00043 0.00002 0.00000 0.00000 -0.00016 111 2PZ -0.00001 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00010 -0.00298 -0.01389 0.00267 0.00000 113 3PX 0.00002 0.00054 0.00081 -0.00169 0.00000 114 3PY 0.00121 -0.00004 0.00000 0.00000 -0.00002 115 3PZ 0.00002 0.00067 -0.00019 -0.00042 0.00000 116 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 118 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 119 4XY 0.00012 0.00000 0.00000 0.00000 0.00001 120 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 121 4YZ 0.00015 -0.00001 0.00000 0.00000 -0.00004 122 16 H 1S 0.00001 0.00017 -0.00018 -0.00001 0.00000 123 2S 0.00000 0.00012 0.00230 0.00035 0.00000 124 17 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 125 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 126 18 O 1S -0.67686 0.72616 -0.00008 -0.00007 -0.00019 127 2S -0.01749 0.01885 -0.00003 -0.00010 -0.00066 128 2PX 0.00022 -0.00023 -0.00010 0.00009 0.00006 129 2PY 0.00058 -0.00059 0.00002 -0.00001 0.00002 130 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 131 3S -0.00916 0.00967 0.00133 0.00108 0.00555 132 3PX 0.00033 -0.00021 0.00062 -0.00055 -0.00151 133 3PY 0.00021 -0.00039 0.00027 0.00042 -0.00060 134 3PZ 0.00006 -0.00009 0.00033 -0.00027 -0.00005 135 4XX 0.00565 -0.00603 -0.00018 -0.00036 -0.00054 136 4YY 0.00563 -0.00612 -0.00050 -0.00005 -0.00049 137 4ZZ 0.00563 -0.00602 -0.00001 -0.00017 -0.00042 138 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 139 4XZ 0.00000 -0.00004 -0.00017 -0.00022 -0.00029 140 4YZ -0.00002 0.00002 0.00022 -0.00002 -0.00009 141 19 O 1S 0.72615 0.67687 -0.00008 -0.00007 0.00019 142 2S 0.01877 0.01757 -0.00003 -0.00010 0.00066 143 2PX -0.00024 -0.00022 -0.00010 0.00009 -0.00006 144 2PY 0.00062 0.00054 -0.00002 0.00001 0.00002 145 2PZ 0.00004 0.00006 -0.00006 0.00005 0.00000 146 3S 0.00982 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85 2S 0.68035 86 2PX 0.72679 87 2PY 0.68427 88 2PZ 0.68600 89 3S 0.59556 90 3PX 0.33937 91 3PY 0.27156 92 3PZ 0.27924 93 4XX 0.00594 94 4YY -0.00231 95 4ZZ -0.00199 96 4XY 0.00707 97 4XZ 0.00963 98 4YZ 0.00715 99 11 H 1S 0.53027 100 2S 0.31907 101 12 H 1S 0.53165 102 2S 0.32676 103 13 H 1S 0.53037 104 2S 0.33892 105 14 H 1S 0.53037 106 2S 0.33892 107 15 C 1S 1.99196 108 2S 0.70812 109 2PX 0.72349 110 2PY 0.54065 111 2PZ 0.72453 112 3S 0.44551 113 3PX 0.23833 114 3PY 0.10392 115 3PZ 0.23907 116 4XX 0.01351 117 4YY 0.00483 118 4ZZ 0.01366 119 4XY 0.01895 120 4XZ 0.00675 121 4YZ 0.02046 122 16 H 1S 0.54162 123 2S 0.31451 124 17 H 1S 0.54355 125 2S 0.33676 126 18 O 1S 1.99233 127 2S 0.89294 128 2PX 0.89261 129 2PY 0.95954 130 2PZ 1.06559 131 3S 1.01998 132 3PX 0.48930 133 3PY 0.56360 134 3PZ 0.62272 135 4XX 0.00514 136 4YY -0.00268 137 4ZZ -0.00985 138 4XY 0.00757 139 4XZ 0.00338 140 4YZ 0.00547 141 19 O 1S 1.99233 142 2S 0.89294 143 2PX 0.89261 144 2PY 0.95954 145 2PZ 1.06559 146 3S 1.01998 147 3PX 0.48930 148 3PY 0.56360 149 3PZ 0.62273 150 4XX 0.00514 151 4YY -0.00268 152 4ZZ -0.00985 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 C 1S 1.99264 157 2S 0.69812 158 2PX 0.60447 159 2PY 0.70689 160 2PZ 0.71229 161 3S 0.48235 162 3PX 0.13467 163 3PY 0.23700 164 3PZ 0.25900 165 4XX 0.00562 166 4YY -0.00071 167 4ZZ 0.00763 168 4XY 0.01050 169 4XZ 0.01487 170 4YZ 0.00796 171 21 H 1S 0.53952 172 2S 0.31930 173 22 C 1S 1.99264 174 2S 0.69812 175 2PX 0.60447 176 2PY 0.70688 177 2PZ 0.71229 178 3S 0.48235 179 3PX 0.13467 180 3PY 0.23700 181 3PZ 0.25900 182 4XX 0.00562 183 4YY -0.00071 184 4ZZ 0.00763 185 4XY 0.01050 186 4XZ 0.01487 187 4YZ 0.00796 188 23 H 1S 0.53952 189 2S 0.31930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070683 0.370074 0.345855 -0.051485 0.009586 -0.000012 2 H 0.370074 0.610160 -0.035308 0.006780 -0.000012 0.000000 3 C 0.345855 -0.035308 4.978302 0.654518 -0.051486 0.006780 4 C -0.051485 0.006780 0.654518 4.978300 0.345857 -0.035308 5 C 0.009586 -0.000012 -0.051486 0.345857 5.070681 0.370074 6 H -0.000012 0.000000 0.006780 -0.035308 0.370074 0.610160 7 C 0.345613 -0.040591 -0.025704 -0.033378 -0.039861 0.005163 8 H -0.033520 -0.001199 0.005134 0.000880 0.001505 -0.000134 9 H -0.030487 -0.002395 -0.004800 0.002125 0.001614 -0.000145 10 C -0.039861 0.005163 -0.033378 -0.025704 0.345613 -0.040591 11 H 0.001505 -0.000134 0.000880 0.005134 -0.033520 -0.001199 12 H 0.001614 -0.000145 0.002125 -0.004800 -0.030487 -0.002395 13 H -0.042001 -0.005887 0.366294 -0.047075 0.005510 -0.000131 14 H 0.005510 -0.000131 -0.047075 0.366294 -0.042001 -0.005887 15 C 0.001072 -0.000361 -0.000127 -0.000127 0.001072 -0.000361 16 H -0.000426 -0.000002 0.000015 0.000015 -0.000426 -0.000002 17 H 0.002680 0.000073 -0.000110 -0.000110 0.002680 0.000073 18 O -0.001101 -0.000074 0.000847 0.002475 -0.045189 0.000843 19 O -0.045189 0.000843 0.002475 0.000847 -0.001101 -0.000074 20 C 0.347084 -0.036973 -0.033714 -0.017404 -0.048201 0.005512 21 H -0.063398 -0.004988 0.002434 0.001586 0.003260 -0.000168 22 C -0.048201 0.005512 -0.017404 -0.033714 0.347084 -0.036973 23 H 0.003260 -0.000168 0.001586 0.002434 -0.063398 -0.004988 7 8 9 10 11 12 1 C 0.345613 -0.033520 -0.030487 -0.039861 0.001505 0.001614 2 H -0.040591 -0.001199 -0.002395 0.005163 -0.000134 -0.000145 3 C -0.025704 0.005134 -0.004800 -0.033378 0.000880 0.002125 4 C -0.033378 0.000880 0.002125 -0.025704 0.005134 -0.004800 5 C -0.039861 0.001505 0.001614 0.345613 -0.033520 -0.030487 6 H 0.005163 -0.000134 -0.000145 -0.040591 -0.001199 -0.002395 7 C 5.086346 0.362093 0.368586 0.357711 -0.032820 -0.030331 8 H 0.362093 0.587377 -0.035719 -0.032820 -0.010006 0.004164 9 H 0.368586 -0.035719 0.591226 -0.030331 0.004164 -0.010652 10 C 0.357711 -0.032820 -0.030331 5.086346 0.362093 0.368586 11 H -0.032820 -0.010006 0.004164 0.362093 0.587375 -0.035719 12 H -0.030331 0.004164 -0.010652 0.368586 -0.035719 0.591226 13 H 0.003486 -0.000181 0.000492 -0.000176 0.000019 -0.000003 14 H -0.000176 0.000019 -0.000003 0.003486 -0.000181 0.000492 15 C 0.000599 -0.000485 0.000016 0.000599 -0.000485 0.000016 16 H 0.000148 0.000120 -0.000002 0.000148 0.000120 -0.000002 17 H -0.001132 0.000187 0.000022 -0.001132 0.000187 0.000022 18 O 0.000883 -0.000389 -0.000019 -0.001634 0.009468 0.000158 19 O -0.001634 0.009468 0.000158 0.000883 -0.000389 -0.000019 20 C -0.025789 -0.009895 0.004507 -0.024568 0.002527 0.000201 21 H 0.006117 0.000255 -0.000159 0.000110 -0.000040 0.000008 22 C -0.024568 0.002527 0.000201 -0.025789 -0.009895 0.004507 23 H 0.000110 -0.000040 0.000008 0.006117 0.000255 -0.000159 13 14 15 16 17 18 1 C -0.042001 0.005510 0.001072 -0.000426 0.002680 -0.001101 2 H -0.005887 -0.000131 -0.000361 -0.000002 0.000073 -0.000074 3 C 0.366294 -0.047075 -0.000127 0.000015 -0.000110 0.000847 4 C -0.047075 0.366294 -0.000127 0.000015 -0.000110 0.002475 5 C 0.005510 -0.042001 0.001072 -0.000426 0.002680 -0.045189 6 H -0.000131 -0.005887 -0.000361 -0.000002 0.000073 0.000843 7 C 0.003486 -0.000176 0.000599 0.000148 -0.001132 0.000883 8 H -0.000181 0.000019 -0.000485 0.000120 0.000187 -0.000389 9 H 0.000492 -0.000003 0.000016 -0.000002 0.000022 -0.000019 10 C -0.000176 0.003486 0.000599 0.000148 -0.001132 -0.001634 11 H 0.000019 -0.000181 -0.000485 0.000120 0.000187 0.009468 12 H -0.000003 0.000492 0.000016 -0.000002 0.000022 0.000158 13 H 0.593008 -0.006588 0.000001 0.000000 0.000000 0.000003 14 H -0.006588 0.593008 0.000001 0.000000 0.000000 -0.000051 15 C 0.000001 0.000001 4.642204 0.373251 0.352769 0.264158 16 H 0.000000 0.000000 0.373251 0.617503 -0.073315 -0.033587 17 H 0.000000 0.000000 0.352769 -0.073315 0.701418 -0.053404 18 O 0.000003 -0.000051 0.264158 -0.033587 -0.053404 8.257488 19 O -0.000051 0.000003 0.264159 -0.033587 -0.053404 -0.048494 20 C 0.002221 0.000008 -0.057818 0.002833 0.002012 -0.032037 21 H 0.000333 0.000010 0.005700 0.000247 -0.000609 0.002695 22 C 0.000008 0.002221 -0.057818 0.002833 0.002013 0.227098 23 H 0.000010 0.000333 0.005700 0.000247 -0.000609 -0.042481 19 20 21 22 23 1 C -0.045189 0.347084 -0.063398 -0.048201 0.003260 2 H 0.000843 -0.036973 -0.004988 0.005512 -0.000168 3 C 0.002475 -0.033714 0.002434 -0.017404 0.001586 4 C 0.000847 -0.017404 0.001586 -0.033714 0.002434 5 C -0.001101 -0.048201 0.003260 0.347084 -0.063398 6 H -0.000074 0.005512 -0.000168 -0.036973 -0.004988 7 C -0.001634 -0.025789 0.006117 -0.024568 0.000110 8 H 0.009468 -0.009895 0.000255 0.002527 -0.000040 9 H 0.000158 0.004507 -0.000159 0.000201 0.000008 10 C 0.000883 -0.024568 0.000110 -0.025789 0.006117 11 H -0.000389 0.002527 -0.000040 -0.009895 0.000255 12 H -0.000019 0.000201 0.000008 0.004507 -0.000159 13 H -0.000051 0.002221 0.000333 0.000008 0.000010 14 H 0.000003 0.000008 0.000010 0.002221 0.000333 15 C 0.264159 -0.057818 0.005700 -0.057818 0.005700 16 H -0.033587 0.002833 0.000247 0.002833 0.000247 17 H -0.053404 0.002012 -0.000609 0.002013 -0.000609 18 O -0.048494 -0.032037 0.002695 0.227098 -0.042481 19 O 8.257486 0.227098 -0.042481 -0.032038 0.002695 20 C 0.227098 4.895983 0.375329 0.330842 -0.036462 21 H -0.042481 0.375329 0.615046 -0.036462 -0.006000 22 C -0.032038 0.330842 -0.036462 4.895984 0.375329 23 H 0.002695 -0.036462 -0.006000 0.375329 0.615046 Mulliken charges: 1 1 C -0.148854 2 H 0.129765 3 C -0.118138 4 C -0.118138 5 C -0.148854 6 H 0.129765 7 C -0.280870 8 H 0.150661 9 H 0.141593 10 C -0.280870 11 H 0.150661 12 H 0.141593 13 H 0.130708 14 H 0.130708 15 C 0.206266 16 H 0.143869 17 H 0.119688 18 O -0.507656 19 O -0.507656 20 C 0.126706 21 H 0.141174 22 C 0.126705 23 H 0.141174 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019089 3 C 0.012570 4 C 0.012570 5 C -0.019088 7 C 0.011383 10 C 0.011384 15 C 0.469823 18 O -0.507656 19 O -0.507656 20 C 0.267880 22 C 0.267879 APT charges: 1 1 C 0.045494 2 H -0.046283 3 C -0.029050 4 C -0.029049 5 C 0.045495 6 H -0.046283 7 C 0.072425 8 H -0.023067 9 H -0.039063 10 C 0.072425 11 H -0.023066 12 H -0.039063 13 H 0.006840 14 H 0.006840 15 C 0.840708 16 H -0.075603 17 H -0.105354 18 O -0.690660 19 O -0.690660 20 C 0.440092 21 H -0.066605 22 C 0.440090 23 H -0.066606 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000789 3 C -0.022210 4 C -0.022209 5 C -0.000788 7 C 0.010296 10 C 0.010296 15 C 0.659751 18 O -0.690660 19 O -0.690660 20 C 0.373487 22 C 0.373485 Electronic spatial extent (au): = 1323.7697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3910 Y= 0.0000 Z= 0.1094 Tot= 1.3953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4538 YY= -66.6830 ZZ= -63.5014 XY= 0.0000 XZ= 2.2532 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4256 YY= -1.8036 ZZ= 1.3780 XY= 0.0000 XZ= 2.2532 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0660 YYY= -0.0001 ZZZ= -2.8484 XYY= -8.7897 XXY= 0.0001 XXZ= 1.5956 XZZ= 5.9717 YZZ= 0.0000 YYZ= -2.2136 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4445 YYYY= -446.1945 ZZZZ= -383.2672 XXXY= 0.0003 XXXZ= 18.3532 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -7.7355 ZZZY= -0.0001 XXYY= -234.1508 XXZZ= -209.5662 YYZZ= -135.8118 XXYZ= 0.0000 YYXZ= 4.0926 ZZXY= -0.0001 N-N= 6.768686570000D+02 E-N=-2.518930375912D+03 KE= 4.960158415928D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151841 29.025950 2 O -19.151837 29.025931 3 O -10.276322 15.888569 4 O -10.237969 15.886711 5 O -10.237786 15.895177 6 O -10.192123 15.895090 7 O -10.192095 15.885740 8 O -10.185266 15.874784 9 O -10.184424 15.888901 10 O -10.182565 15.882783 11 O -10.182382 15.889138 12 O -1.082170 2.272943 13 O -0.991909 2.735943 14 O -0.862635 1.369792 15 O -0.752322 1.585994 16 O -0.749532 1.504893 17 O -0.741178 1.508256 18 O -0.641597 1.710366 19 O -0.618450 1.581318 20 O -0.592177 1.505041 21 O -0.587817 1.481143 22 O -0.527917 1.019613 23 O -0.509607 1.090722 24 O -0.497684 1.537237 25 O -0.485235 1.472969 26 O -0.448391 1.147454 27 O -0.437967 1.530198 28 O -0.433314 1.391675 29 O -0.405255 1.380334 30 O -0.405030 1.341524 31 O -0.394967 1.177229 32 O -0.386052 1.201230 33 O -0.376046 1.489363 34 O -0.351858 1.595368 35 O -0.335985 2.232423 36 O -0.323658 1.652461 37 O -0.307118 1.458171 38 O -0.299875 1.564617 39 O -0.262170 2.081662 40 O -0.261295 1.600074 41 O -0.237713 1.749133 42 V 0.012012 1.420335 43 V 0.081324 0.928672 44 V 0.101561 1.054929 45 V 0.109100 0.991144 46 V 0.130785 1.877689 47 V 0.135950 1.149832 48 V 0.140746 1.552034 49 V 0.144980 1.063858 50 V 0.154697 1.194168 51 V 0.171931 1.351004 52 V 0.173297 1.565949 53 V 0.176115 1.276112 54 V 0.201957 1.728785 55 V 0.205300 1.205885 56 V 0.210650 1.599184 57 V 0.220406 1.669862 58 V 0.223722 1.688234 59 V 0.227629 1.186594 60 V 0.239924 1.566039 61 V 0.246757 1.893844 62 V 0.255169 1.659174 63 V 0.280520 1.671566 64 V 0.317164 2.496015 65 V 0.345286 1.894867 66 V 0.398573 2.187211 67 V 0.422401 2.115583 68 V 0.487730 1.683724 69 V 0.500291 1.875471 70 V 0.516272 1.798023 71 V 0.538500 1.936039 72 V 0.551938 2.648620 73 V 0.555080 2.022815 74 V 0.564249 2.299483 75 V 0.595831 2.315251 76 V 0.595902 2.437354 77 V 0.611220 2.340900 78 V 0.622479 2.206606 79 V 0.635270 2.520980 80 V 0.640735 2.283351 81 V 0.667179 2.360124 82 V 0.675163 2.459874 83 V 0.678778 2.702402 84 V 0.710875 2.371163 85 V 0.711450 2.258079 86 V 0.768188 2.208202 87 V 0.784706 2.153033 88 V 0.807884 2.692648 89 V 0.811025 2.249141 90 V 0.825138 2.396178 91 V 0.831634 2.610514 92 V 0.845354 2.783765 93 V 0.848262 2.793352 94 V 0.852543 2.492023 95 V 0.864640 2.688551 96 V 0.867534 2.607050 97 V 0.880261 2.586301 98 V 0.899044 2.533493 99 V 0.916066 2.689543 100 V 0.920760 2.403274 101 V 0.933827 2.518021 102 V 0.940801 2.864083 103 V 0.948596 2.797507 104 V 0.963706 2.539240 105 V 1.026925 2.599374 106 V 1.031977 2.802036 107 V 1.087947 2.313067 108 V 1.106534 2.872574 109 V 1.112276 3.111974 110 V 1.160128 2.386077 111 V 1.174821 2.557724 112 V 1.198202 2.563126 113 V 1.213536 2.288162 114 V 1.256141 2.482562 115 V 1.304735 2.608901 116 V 1.330316 2.550765 117 V 1.373057 2.939163 118 V 1.392183 2.867940 119 V 1.485176 2.626460 120 V 1.489085 2.678720 121 V 1.532501 2.725749 122 V 1.583370 2.743512 123 V 1.608947 2.758069 124 V 1.626519 2.900688 125 V 1.638701 2.834593 126 V 1.671302 2.898002 127 V 1.699172 2.985542 128 V 1.712438 3.009434 129 V 1.743304 2.988751 130 V 1.766117 3.038291 131 V 1.771600 3.106583 132 V 1.781088 3.047560 133 V 1.835632 3.348672 134 V 1.837288 3.057141 135 V 1.871328 3.325258 136 V 1.905893 3.274085 137 V 1.925673 3.387314 138 V 1.932616 3.290205 139 V 1.997026 3.534645 140 V 2.011041 3.867255 141 V 2.014923 3.693460 142 V 2.021791 3.390731 143 V 2.051509 3.637785 144 V 2.056740 3.502696 145 V 2.072766 3.515725 146 V 2.096601 3.528290 147 V 2.125035 3.542670 148 V 2.129809 3.629882 149 V 2.187467 3.452601 150 V 2.210689 3.742015 151 V 2.216144 3.871052 152 V 2.244105 3.806883 153 V 2.262851 3.675195 154 V 2.310588 3.760064 155 V 2.366456 3.767633 156 V 2.373282 3.814779 157 V 2.391341 3.785473 158 V 2.412234 3.733489 159 V 2.441276 4.009482 160 V 2.463190 3.892823 161 V 2.468315 3.932337 162 V 2.488423 3.944818 163 V 2.544777 3.988404 164 V 2.572785 4.036068 165 V 2.623626 4.312805 166 V 2.669951 4.163054 167 V 2.676441 4.200037 168 V 2.695280 4.183164 169 V 2.706853 4.236303 170 V 2.727076 4.238690 171 V 2.777099 4.474050 172 V 2.821473 4.340314 173 V 2.825613 4.373817 174 V 2.869145 4.648304 175 V 2.898784 4.626224 176 V 2.926827 4.663991 177 V 2.990896 4.591703 178 V 3.155638 5.126469 179 V 4.018614 10.853653 180 V 4.174533 10.154211 181 V 4.214259 10.610200 182 V 4.268078 10.215224 183 V 4.274141 10.388342 184 V 4.414602 10.638418 185 V 4.428131 10.559572 186 V 4.560182 10.555211 187 V 4.564662 10.636763 188 V 4.712807 11.132537 189 V 5.031656 12.108596 Total kinetic energy from orbitals= 4.960158415928D+02 Exact polarizability: 96.208 0.000 87.408 6.483 0.000 78.992 Approx polarizability: 131.463 0.000 142.595 10.735 0.000 114.211 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 --- -8.6064 -0.0009 0.0004 0.0007 3.4074 5.1810 Low frequencies --- 109.4814 160.0157 236.5468 Diagonal vibrational polarizability: 12.0908053 3.4761487 9.7731131 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 -- 109.4789 160.0140 236.5459 Red. masses -- 5.2691 2.3089 4.1911 Frc consts -- 0.0372 0.0348 0.1382 IR Inten -- 0.0524 7.8516 4.4461 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 2 1 0.12 0.03 0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 3 6 0.02 -0.08 0.06 -0.01 0.00 -0.04 -0.09 0.00 0.06 4 6 -0.02 -0.08 -0.06 -0.01 0.00 -0.04 -0.09 0.00 0.06 5 6 -0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 6 1 -0.12 0.03 -0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 7 6 0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 8 1 0.13 0.25 0.04 -0.03 0.01 -0.01 0.28 -0.01 -0.28 9 1 0.14 0.10 0.11 -0.03 -0.01 0.00 0.30 0.01 0.02 10 6 -0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 11 1 -0.13 0.25 -0.04 -0.03 -0.01 -0.01 0.28 0.01 -0.28 12 1 -0.14 0.10 -0.11 -0.03 0.01 0.00 0.30 -0.01 0.02 13 1 0.04 -0.14 0.11 0.00 0.00 -0.06 -0.17 0.00 0.21 14 1 -0.04 -0.14 -0.11 0.00 0.00 -0.06 -0.17 0.00 0.21 15 6 0.00 -0.16 0.00 0.20 0.00 -0.19 -0.06 0.00 0.10 16 1 0.00 -0.06 0.00 0.10 0.00 -0.64 -0.07 0.00 0.02 17 1 0.00 -0.42 0.00 0.66 0.00 -0.14 0.03 0.00 0.11 18 8 -0.06 -0.04 0.30 -0.04 0.02 0.10 -0.10 0.01 0.16 19 8 0.06 -0.04 -0.30 -0.04 -0.02 0.10 -0.10 -0.01 0.16 20 6 -0.02 0.03 -0.05 0.00 0.00 0.04 0.00 0.00 -0.07 21 1 -0.20 0.09 -0.06 0.02 0.02 0.03 0.14 -0.01 -0.07 22 6 0.02 0.03 0.05 0.00 0.00 0.04 0.00 0.00 -0.07 23 1 0.20 0.09 0.06 0.02 -0.02 0.03 0.14 0.01 -0.07 4 5 6 A A A Frequencies -- 250.4441 349.8833 366.9414 Red. masses -- 1.8138 2.4548 4.5020 Frc consts -- 0.0670 0.1771 0.3571 IR Inten -- 0.0727 1.3677 0.0503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 2 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 3 6 -0.01 0.03 0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 4 6 0.01 0.03 -0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 5 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 6 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 7 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 8 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 9 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 10 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 11 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 12 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 13 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 14 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 15 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 16 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 17 1 0.00 0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 18 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 19 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 20 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 21 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 22 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 23 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 7 8 9 A A A Frequencies -- 397.3118 489.1877 584.4747 Red. masses -- 4.5433 4.1545 4.1203 Frc consts -- 0.4226 0.5858 0.8293 IR Inten -- 0.4109 1.9125 0.3575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 0.19 0.09 0.02 2 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 3 6 -0.14 -0.02 0.21 0.20 0.00 0.08 0.09 0.13 0.18 4 6 0.14 -0.02 -0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 5 6 0.10 -0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 -0.02 6 1 0.02 -0.04 0.05 0.22 0.03 0.00 -0.09 0.10 0.12 7 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 8 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 9 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 10 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 11 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 12 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 13 1 -0.26 0.01 0.41 0.13 0.04 0.16 0.13 -0.04 0.35 14 1 0.26 0.01 -0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 15 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 16 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 17 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 18 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 19 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 20 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 0.09 0.03 0.00 21 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 0.10 0.04 0.00 22 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 23 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 10 11 12 A A A Frequencies -- 621.1412 638.7640 716.7950 Red. masses -- 3.7236 5.9241 1.5326 Frc consts -- 0.8464 1.4242 0.4639 IR Inten -- 0.3767 4.0512 37.2824 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 2 1 0.02 0.03 -0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 3 6 0.16 0.06 -0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 4 6 -0.16 0.06 0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 5 6 -0.02 0.03 -0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 6 1 -0.02 0.03 0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 7 6 0.01 -0.11 0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 8 1 0.07 -0.04 0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 9 1 0.07 -0.09 0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 10 6 -0.01 -0.11 -0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 11 1 -0.07 -0.04 -0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 12 1 -0.07 -0.09 -0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 13 1 0.31 -0.02 -0.33 0.03 -0.19 -0.13 0.30 0.02 -0.59 14 1 -0.31 -0.02 0.33 0.03 0.19 -0.13 0.30 -0.02 -0.59 15 6 0.00 -0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 16 1 0.00 -0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 17 1 0.00 -0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 18 8 0.04 0.02 0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 19 8 -0.04 0.02 -0.02 -0.02 0.00 0.03 0.01 0.01 0.01 20 6 -0.05 0.05 0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 21 1 -0.20 -0.07 0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 22 6 0.05 0.05 -0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 23 1 0.20 -0.07 -0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 13 14 15 A A A Frequencies -- 743.6821 793.6446 797.0881 Red. masses -- 9.8872 5.1406 3.9078 Frc consts -- 3.2218 1.9077 1.4628 IR Inten -- 0.2091 5.0976 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.01 0.08 -0.11 -0.01 0.08 0.20 0.02 2 1 -0.16 -0.04 0.07 -0.22 -0.11 0.06 0.20 0.20 0.04 3 6 -0.03 0.00 0.00 0.11 0.10 0.05 -0.03 0.01 0.03 4 6 -0.03 0.00 0.00 -0.11 0.10 -0.05 -0.03 -0.01 0.03 5 6 -0.04 0.04 0.01 -0.08 -0.11 0.01 0.08 -0.20 0.02 6 1 -0.16 0.04 0.07 0.22 -0.11 -0.06 0.20 -0.20 0.04 7 6 0.00 -0.01 0.03 0.06 0.02 0.02 0.03 0.08 -0.16 8 1 0.01 -0.02 0.01 -0.07 0.07 0.31 -0.07 -0.02 -0.06 9 1 0.02 0.00 0.07 -0.09 0.05 -0.19 -0.08 0.13 -0.28 10 6 0.00 0.01 0.03 -0.06 0.02 -0.02 0.03 -0.08 -0.16 11 1 0.01 0.02 0.01 0.07 0.07 -0.31 -0.07 0.02 -0.06 12 1 0.02 0.00 0.07 0.09 0.05 0.19 -0.08 -0.13 -0.28 13 1 -0.02 0.01 -0.04 0.15 0.03 0.06 0.16 -0.15 -0.10 14 1 -0.02 -0.01 -0.04 -0.15 0.03 -0.06 0.16 0.15 -0.10 15 6 -0.18 0.00 -0.16 0.00 0.04 0.00 -0.05 0.00 -0.04 16 1 -0.16 0.00 0.02 0.00 -0.27 0.00 -0.04 0.00 0.00 17 1 -0.44 0.00 -0.23 0.00 -0.03 0.00 -0.12 0.00 -0.05 18 8 0.05 0.48 0.04 0.18 0.15 0.05 -0.02 0.06 -0.03 19 8 0.05 -0.48 0.04 -0.18 0.15 -0.05 -0.02 -0.06 -0.03 20 6 0.12 -0.17 0.00 -0.02 -0.20 -0.15 -0.03 0.11 0.18 21 1 0.03 -0.05 -0.05 0.00 -0.16 -0.18 -0.17 0.25 0.13 22 6 0.12 0.17 0.00 0.02 -0.20 0.15 -0.03 -0.11 0.18 23 1 0.03 0.05 -0.05 0.00 -0.16 0.18 -0.17 -0.25 0.13 16 17 18 A A A Frequencies -- 832.8958 835.1777 870.1582 Red. masses -- 1.5246 2.6299 2.1879 Frc consts -- 0.6231 1.0808 0.9761 IR Inten -- 7.4321 4.5485 7.1003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.02 0.00 -0.11 -0.03 -0.04 0.03 0.10 2 1 0.00 0.05 0.07 0.03 -0.11 -0.14 -0.19 0.02 0.38 3 6 0.06 0.01 0.04 -0.06 0.03 -0.04 0.03 0.00 -0.03 4 6 0.06 -0.01 0.04 0.06 0.03 0.04 0.03 0.00 -0.03 5 6 -0.02 -0.05 0.02 0.00 -0.11 0.03 -0.04 -0.03 0.10 6 1 0.00 -0.05 0.07 -0.03 -0.11 0.14 -0.19 -0.02 0.38 7 6 -0.10 0.05 -0.04 0.02 0.01 0.18 0.03 0.13 -0.08 8 1 0.19 0.34 -0.34 0.01 0.16 0.32 -0.11 -0.03 0.04 9 1 0.23 -0.28 0.22 -0.01 0.16 0.23 -0.10 0.31 -0.15 10 6 -0.10 -0.05 -0.04 -0.02 0.01 -0.18 0.03 -0.13 -0.08 11 1 0.19 -0.34 -0.34 -0.01 0.16 -0.32 -0.11 0.03 0.04 12 1 0.23 0.28 0.22 0.01 0.16 -0.23 -0.10 -0.31 -0.15 13 1 0.07 0.01 0.02 -0.14 0.20 -0.13 -0.07 -0.01 0.19 14 1 0.07 -0.01 0.02 0.14 0.20 0.13 -0.07 0.01 0.19 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 16 1 0.00 0.00 0.01 0.00 0.10 0.00 0.02 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.03 18 8 -0.01 0.00 0.00 -0.03 -0.04 -0.03 0.02 -0.02 0.01 19 8 -0.01 0.00 0.00 0.03 -0.04 0.03 0.02 0.02 0.01 20 6 0.02 0.00 -0.03 0.06 0.06 -0.09 -0.02 -0.10 -0.05 21 1 -0.01 -0.08 0.00 0.15 0.24 -0.17 -0.01 -0.28 0.02 22 6 0.02 0.00 -0.03 -0.06 0.06 0.09 -0.02 0.10 -0.05 23 1 -0.01 0.08 0.00 -0.15 0.24 0.17 -0.01 0.28 0.02 19 20 21 A A A Frequencies -- 952.3336 963.0747 964.0629 Red. masses -- 2.2666 2.4475 1.4015 Frc consts -- 1.2112 1.3375 0.7675 IR Inten -- 15.6056 0.2317 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 2 1 -0.24 0.05 0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.04 3 6 0.07 -0.02 0.08 0.14 0.04 0.07 0.09 0.00 -0.07 4 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 5 6 0.08 0.05 -0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 6 1 0.24 0.05 -0.02 -0.41 -0.12 -0.24 0.10 0.00 0.04 7 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 8 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 9 1 0.04 0.00 0.17 -0.08 0.07 -0.04 0.05 0.02 0.15 10 6 0.05 -0.01 -0.02 0.01 0.08 0.01 0.04 0.01 -0.02 11 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 12 1 -0.04 0.00 -0.17 -0.08 -0.07 -0.04 -0.05 0.02 -0.15 13 1 0.35 -0.21 -0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 14 1 -0.35 -0.21 0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 15 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 16 1 0.00 0.27 0.00 0.04 0.00 0.03 0.00 0.00 0.00 17 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 18 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 19 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 20 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 21 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 22 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 23 1 0.07 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 22 23 24 A A A Frequencies -- 987.3209 999.6664 1025.0899 Red. masses -- 2.7187 4.8971 4.5525 Frc consts -- 1.5615 2.8833 2.8185 IR Inten -- 37.2147 15.9478 10.8525 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.04 0.03 -0.01 0.01 -0.04 0.25 0.01 2 1 0.20 0.08 0.12 0.29 -0.02 -0.03 -0.11 0.25 0.14 3 6 -0.06 -0.02 -0.11 0.02 -0.01 -0.02 -0.09 -0.09 -0.05 4 6 0.06 -0.02 0.11 0.02 0.01 -0.02 0.09 -0.09 0.05 5 6 -0.05 0.08 -0.04 0.03 0.01 0.01 0.04 0.25 -0.01 6 1 -0.20 0.08 -0.12 0.29 0.02 -0.03 0.11 0.25 -0.14 7 6 0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 8 1 -0.04 -0.06 0.21 0.01 0.07 0.01 0.02 -0.13 0.04 9 1 -0.08 -0.07 -0.23 0.00 -0.06 -0.03 -0.01 -0.10 0.08 10 6 -0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 11 1 0.04 -0.06 -0.21 0.01 -0.07 0.01 -0.02 -0.13 -0.04 12 1 0.08 -0.07 0.23 0.00 0.06 -0.03 0.01 -0.10 -0.08 13 1 -0.29 0.11 0.16 -0.04 0.04 0.02 -0.07 -0.13 -0.05 14 1 0.29 0.11 -0.16 -0.04 -0.04 0.02 0.07 -0.13 0.05 15 6 0.00 0.21 0.00 0.25 0.00 0.21 0.00 -0.14 0.00 16 1 0.00 0.30 0.00 0.26 0.00 0.25 0.00 -0.31 0.00 17 1 0.00 0.13 0.00 0.21 0.00 0.20 0.00 -0.13 0.00 18 8 0.03 -0.08 0.02 0.05 0.15 0.01 0.01 0.09 -0.01 19 8 -0.03 -0.08 -0.02 0.05 -0.15 0.01 -0.01 0.09 0.01 20 6 -0.09 -0.05 -0.05 -0.25 0.10 -0.12 0.14 -0.08 -0.11 21 1 -0.27 -0.01 -0.06 -0.33 0.06 -0.10 0.30 -0.20 -0.07 22 6 0.09 -0.05 0.05 -0.25 -0.10 -0.12 -0.14 -0.08 0.11 23 1 0.27 -0.01 0.06 -0.33 -0.06 -0.10 -0.30 -0.20 0.07 25 26 27 A A A Frequencies -- 1029.7294 1052.0728 1066.8323 Red. masses -- 2.4706 2.1512 3.1604 Frc consts -- 1.5435 1.4029 2.1193 IR Inten -- 8.2495 1.1050 11.1767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 -0.07 0.01 -0.05 0.17 0.10 0.00 -0.02 2 1 -0.05 -0.04 0.00 0.02 -0.06 0.54 0.35 -0.01 0.00 3 6 0.04 0.01 0.03 0.00 0.04 -0.03 -0.04 0.02 0.02 4 6 0.04 -0.01 0.03 0.00 0.04 0.03 0.04 0.02 -0.02 5 6 -0.08 0.05 -0.07 -0.01 -0.05 -0.17 -0.10 0.00 0.02 6 1 -0.05 0.04 0.00 -0.02 -0.06 -0.54 -0.35 -0.01 0.00 7 6 0.01 0.18 0.06 -0.02 -0.02 -0.07 -0.12 0.00 0.01 8 1 -0.03 0.15 0.10 -0.02 -0.11 -0.14 0.07 0.08 -0.30 9 1 -0.01 0.36 0.14 0.01 -0.12 -0.09 0.12 -0.06 0.33 10 6 0.01 -0.18 0.06 0.02 -0.02 0.07 0.12 0.00 -0.01 11 1 -0.03 -0.15 0.10 0.02 -0.11 0.14 -0.07 0.08 0.30 12 1 -0.01 -0.36 0.14 -0.01 -0.12 0.09 -0.12 -0.06 -0.33 13 1 -0.06 0.20 -0.06 -0.10 0.18 -0.05 -0.10 0.17 -0.11 14 1 -0.06 -0.20 -0.06 0.10 0.18 0.05 0.10 0.17 0.10 15 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.15 0.00 16 1 0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.07 0.00 17 1 -0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.11 0.00 18 8 -0.02 0.02 -0.01 0.00 0.01 -0.02 0.11 -0.04 0.07 19 8 -0.02 -0.02 -0.01 0.00 0.01 0.02 -0.11 -0.04 -0.07 20 6 0.05 0.10 -0.01 0.06 0.05 -0.07 0.16 -0.04 0.06 21 1 0.12 0.41 -0.13 0.09 0.17 -0.12 -0.02 -0.05 0.06 22 6 0.05 -0.10 -0.01 -0.06 0.05 0.07 -0.16 -0.04 -0.06 23 1 0.12 -0.41 -0.13 -0.09 0.17 0.12 0.02 -0.05 -0.06 28 29 30 A A A Frequencies -- 1092.1356 1117.6404 1138.0516 Red. masses -- 2.8696 2.7990 2.1715 Frc consts -- 2.0166 2.0599 1.6571 IR Inten -- 23.6741 12.4228 130.4232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.16 0.09 0.01 -0.01 0.02 -0.01 0.01 2 1 0.26 -0.04 0.24 0.40 0.00 -0.04 -0.29 -0.01 0.15 3 6 0.01 -0.01 -0.03 0.00 0.03 0.01 -0.02 -0.01 -0.01 4 6 0.01 0.01 -0.03 0.00 0.03 -0.01 -0.02 0.01 -0.01 5 6 -0.06 0.03 0.16 -0.09 0.01 0.01 0.02 0.01 0.01 6 1 0.26 0.04 0.24 -0.40 0.00 0.04 -0.29 0.01 0.15 7 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 -0.01 8 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 0.01 0.06 0.06 9 1 -0.02 0.10 0.08 0.10 -0.12 0.27 0.02 -0.14 -0.07 10 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 -0.01 11 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 0.01 -0.06 0.06 12 1 -0.02 -0.10 0.08 -0.10 -0.12 -0.27 0.02 0.14 -0.07 13 1 -0.18 0.17 0.06 -0.03 0.08 -0.01 0.13 -0.27 0.08 14 1 -0.18 -0.17 0.06 0.03 0.08 0.01 0.13 0.27 0.08 15 6 0.02 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 0.19 16 1 0.03 0.00 0.07 0.00 0.05 0.00 -0.04 0.00 -0.24 17 1 -0.10 0.00 -0.03 0.00 0.11 0.00 0.40 0.00 0.21 18 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 -0.09 0.03 -0.09 19 8 -0.04 -0.02 0.00 0.07 0.04 0.05 -0.09 -0.03 -0.09 20 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 0.08 -0.04 0.02 21 1 0.00 0.18 -0.08 -0.13 -0.22 -0.05 0.02 0.27 -0.11 22 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 0.08 0.04 0.02 23 1 0.00 -0.18 -0.08 0.13 -0.22 0.05 0.02 -0.27 -0.11 31 32 33 A A A Frequencies -- 1154.9735 1169.3286 1191.1365 Red. masses -- 1.2941 1.0813 2.0109 Frc consts -- 1.0171 0.8711 1.6810 IR Inten -- 26.4996 8.2245 112.3376 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 -0.01 -0.02 0.02 0.02 0.01 -0.02 2 1 0.24 0.02 -0.02 0.15 -0.02 -0.32 0.00 0.01 -0.09 3 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 4 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 5 6 0.01 -0.02 -0.03 -0.01 0.02 0.02 0.02 -0.01 -0.02 6 1 0.24 -0.02 -0.02 0.15 0.02 -0.32 0.00 -0.01 -0.09 7 6 0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 8 1 -0.01 -0.11 -0.08 -0.01 0.01 -0.02 0.00 0.04 0.03 9 1 0.00 0.06 0.04 0.01 0.34 0.25 0.01 0.05 0.04 10 6 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.01 0.11 -0.08 -0.01 -0.01 -0.02 0.00 -0.04 0.03 12 1 0.00 -0.06 0.04 0.01 -0.34 0.25 0.01 -0.05 0.04 13 1 -0.22 0.43 -0.14 0.16 -0.30 0.08 -0.05 0.10 -0.04 14 1 -0.22 -0.43 -0.14 0.16 0.30 0.08 -0.05 -0.10 -0.04 15 6 -0.02 0.00 0.09 -0.01 0.00 0.03 0.21 0.00 -0.04 16 1 -0.11 0.00 -0.26 -0.04 0.00 -0.09 0.37 0.00 0.62 17 1 0.29 0.00 0.12 0.09 0.00 0.04 -0.49 0.00 -0.13 18 8 -0.02 0.01 -0.04 -0.01 0.01 -0.01 -0.11 0.00 -0.02 19 8 -0.02 -0.01 -0.04 -0.01 -0.01 -0.01 -0.11 0.00 -0.02 20 6 0.02 -0.04 0.03 0.02 0.01 0.00 0.05 -0.05 0.04 21 1 -0.04 -0.23 0.11 -0.06 -0.23 0.10 -0.07 -0.18 0.08 22 6 0.02 0.04 0.03 0.02 -0.01 0.00 0.05 0.05 0.04 23 1 -0.04 0.23 0.11 -0.06 0.23 0.10 -0.07 0.18 0.08 34 35 36 A A A Frequencies -- 1208.3393 1219.0124 1268.7612 Red. masses -- 1.2829 1.0611 1.1828 Frc consts -- 1.1036 0.9290 1.1219 IR Inten -- 3.1992 0.0082 0.1969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.07 0.00 0.00 0.00 0.04 0.01 -0.01 2 1 -0.20 0.03 -0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 3 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 4 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 0.01 5 6 -0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 0.01 0.01 6 1 -0.20 -0.03 -0.31 0.00 0.00 0.04 0.34 0.01 -0.06 7 6 0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.01 8 1 0.02 0.40 0.34 0.00 0.00 0.01 0.04 0.40 0.13 9 1 0.01 -0.02 -0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 10 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 -0.01 11 1 0.02 -0.40 0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 12 1 0.01 0.02 -0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 13 1 -0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 14 1 -0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 0.01 15 6 -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 16 1 -0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 17 1 0.05 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 18 8 0.00 0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 20 6 0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 21 1 -0.06 -0.05 0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 22 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 23 1 -0.06 0.05 0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 37 38 39 A A A Frequencies -- 1289.1536 1303.3107 1326.1973 Red. masses -- 1.4867 1.6368 1.2616 Frc consts -- 1.4558 1.6381 1.3073 IR Inten -- 3.0347 0.6020 0.2717 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.02 0.02 0.00 -0.11 0.08 0.01 0.01 2 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 -0.33 0.02 -0.14 3 6 -0.03 0.03 0.00 0.01 0.02 0.01 -0.02 -0.03 0.00 4 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 0.02 -0.03 0.00 5 6 0.11 -0.02 0.02 -0.02 0.00 0.11 -0.08 0.01 -0.01 6 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 0.33 0.02 0.14 7 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 0.01 0.01 -0.01 8 1 0.00 -0.10 -0.15 0.02 -0.28 -0.17 -0.01 -0.22 -0.15 9 1 0.03 0.30 0.31 -0.03 -0.09 -0.05 0.00 0.21 0.11 10 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 -0.01 0.01 0.01 11 1 0.00 0.10 -0.15 -0.02 -0.28 0.17 0.01 -0.22 0.15 12 1 0.03 -0.30 0.31 0.03 -0.09 0.05 0.00 0.21 -0.11 13 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 -0.11 0.13 -0.05 14 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 0.11 0.13 0.05 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 17 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 18 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 19 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 20 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 0.01 -0.03 0.02 21 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 -0.33 0.27 -0.10 22 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 -0.01 -0.03 -0.02 23 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 0.33 0.27 0.10 40 41 42 A A A Frequencies -- 1338.1151 1348.2325 1372.7465 Red. masses -- 1.3025 1.3190 1.6603 Frc consts -- 1.3741 1.4126 1.8434 IR Inten -- 0.7018 0.0024 0.3833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.01 0.04 0.01 -0.05 0.09 -0.05 0.01 2 1 0.34 0.00 -0.04 -0.13 0.00 0.35 -0.48 -0.04 0.00 3 6 -0.02 0.04 -0.01 -0.03 0.02 -0.01 -0.02 0.01 -0.01 4 6 0.02 0.04 0.01 0.03 0.02 0.01 -0.02 -0.01 -0.01 5 6 0.05 0.01 -0.01 -0.04 0.01 0.05 0.09 0.05 0.01 6 1 -0.34 0.00 0.04 0.13 0.00 -0.35 -0.48 0.04 0.00 7 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 0.05 0.02 8 1 -0.01 0.15 0.12 0.00 0.18 0.17 -0.01 -0.18 -0.19 9 1 0.02 0.05 0.05 0.03 0.37 0.29 0.00 -0.08 -0.05 10 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 -0.05 0.02 11 1 0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 0.18 -0.19 12 1 -0.02 0.05 -0.05 -0.03 0.37 -0.29 0.00 0.08 -0.05 13 1 0.13 -0.22 0.07 0.07 -0.15 0.04 -0.03 0.03 -0.03 14 1 -0.13 -0.22 -0.07 -0.07 -0.15 -0.04 -0.03 -0.03 -0.03 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 -0.13 0.00 0.00 0.04 0.00 -0.02 0.00 -0.04 17 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 18 8 -0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 19 8 0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 20 6 0.01 -0.07 0.03 -0.01 0.03 -0.01 0.00 0.12 0.00 21 1 -0.13 0.43 -0.17 -0.07 -0.14 0.06 0.06 -0.34 0.20 22 6 -0.01 -0.07 -0.03 0.01 0.03 0.01 0.00 -0.12 0.00 23 1 0.13 0.43 0.17 0.07 -0.14 -0.06 0.06 0.34 0.20 43 44 45 A A A Frequencies -- 1379.7695 1394.6555 1397.2979 Red. masses -- 1.2490 1.4825 1.3175 Frc consts -- 1.4010 1.6989 1.5156 IR Inten -- 8.3387 0.2794 1.3906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 -0.07 0.00 -0.06 -0.01 0.00 -0.08 2 1 0.02 -0.03 -0.21 0.12 0.00 0.19 -0.08 0.00 0.43 3 6 0.00 -0.01 0.00 0.07 -0.03 0.04 0.01 -0.01 0.01 4 6 0.00 0.01 0.00 -0.07 -0.03 -0.04 0.01 0.01 0.01 5 6 -0.02 0.03 0.02 0.07 0.00 0.06 -0.01 0.00 -0.08 6 1 0.02 0.03 -0.21 -0.12 0.00 -0.19 -0.08 0.00 0.43 7 6 0.01 0.06 0.02 0.01 -0.01 0.01 0.00 -0.06 -0.01 8 1 -0.01 -0.13 -0.10 0.01 0.10 0.10 -0.01 0.14 0.19 9 1 -0.02 -0.20 -0.21 -0.02 -0.08 -0.07 0.03 0.11 0.15 10 6 0.01 -0.06 0.02 -0.01 -0.01 -0.01 0.00 0.06 -0.01 11 1 -0.01 0.13 -0.10 -0.01 0.10 -0.10 -0.01 -0.14 0.19 12 1 -0.02 0.20 -0.21 0.02 -0.08 0.07 0.03 -0.11 0.15 13 1 0.00 -0.02 0.00 -0.09 0.25 -0.05 0.02 -0.02 0.00 14 1 0.00 0.02 0.00 0.09 0.25 0.05 0.02 0.02 0.00 15 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 16 1 -0.02 0.00 -0.03 0.00 -0.21 0.00 -0.02 0.00 -0.03 17 1 0.00 0.00 0.00 0.00 -0.18 0.00 -0.01 0.00 0.00 18 8 0.01 -0.02 0.02 -0.02 0.01 -0.03 0.01 0.00 0.01 19 8 0.01 0.02 0.02 0.02 0.01 0.03 0.01 0.00 0.01 20 6 0.06 -0.02 -0.01 0.06 0.02 -0.02 0.03 0.04 0.00 21 1 -0.57 0.06 -0.04 -0.52 -0.13 0.05 -0.42 -0.14 0.08 22 6 0.06 0.02 -0.01 -0.06 0.02 0.02 0.03 -0.04 0.00 23 1 -0.57 -0.06 -0.04 0.52 -0.13 -0.05 -0.42 0.13 0.08 46 47 48 A A A Frequencies -- 1410.6915 1457.6531 1523.2554 Red. masses -- 1.5028 1.2772 1.0745 Frc consts -- 1.7620 1.5988 1.4689 IR Inten -- 0.5820 9.1880 1.1251 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 2 1 -0.05 -0.05 -0.02 0.05 0.00 0.00 0.00 0.01 0.01 3 6 -0.09 0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.09 0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 -0.02 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 6 1 0.05 -0.05 0.02 -0.05 0.00 0.00 0.00 0.01 -0.01 7 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 8 1 -0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 9 1 -0.01 -0.16 -0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 10 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 11 1 0.01 -0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 12 1 0.01 -0.16 0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 13 1 0.20 -0.43 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 14 1 -0.20 -0.43 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 18 8 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 6 0.05 0.04 -0.03 0.05 -0.02 0.01 0.00 0.00 0.00 21 1 -0.34 -0.20 0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 22 6 -0.05 0.04 0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 23 1 0.34 -0.20 -0.07 0.18 0.08 0.03 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1541.0181 1589.9760 1688.4208 Red. masses -- 1.0980 1.0941 5.7199 Frc consts -- 1.5362 1.6296 9.6072 IR Inten -- 6.4694 4.8698 1.0695 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 -0.01 -0.06 0.00 2 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 0.13 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 6 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 0.13 7 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 8 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 9 1 -0.32 0.24 -0.27 0.05 -0.04 0.05 -0.04 0.00 -0.05 10 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 11 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 12 1 -0.32 -0.24 -0.27 0.05 0.04 0.05 -0.04 0.00 -0.05 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 15 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 16 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 17 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 21 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 22 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 23 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 52 53 54 A A A Frequencies -- 2984.5711 3066.1406 3070.1709 Red. masses -- 1.0697 1.0607 1.0961 Frc consts -- 5.6140 5.8755 6.0872 IR Inten -- 101.5132 16.4200 88.7102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 8 1 -0.01 0.00 -0.01 0.40 -0.16 0.19 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 -0.40 -0.17 0.26 0.03 0.01 -0.02 10 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 -0.40 -0.16 -0.19 -0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.40 -0.17 -0.26 0.03 -0.01 -0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 16 1 0.19 0.00 -0.07 0.00 0.00 0.00 0.93 0.00 -0.24 17 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 21 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 0.05 0.11 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 23 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 -0.05 0.11 55 56 57 A A A Frequencies -- 3073.3458 3075.8219 3086.9275 Red. masses -- 1.0872 1.0626 1.0869 Frc consts -- 6.0506 5.9229 6.1024 IR Inten -- 1.6979 33.7180 75.6023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 2 1 0.00 0.13 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 6 1 0.00 0.13 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 7 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 8 1 -0.06 0.02 -0.03 0.40 -0.16 0.18 0.07 -0.03 0.04 9 1 0.06 0.03 -0.04 -0.38 -0.16 0.24 -0.09 -0.04 0.06 10 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 11 1 0.06 0.02 0.03 0.40 0.16 0.18 0.07 0.03 0.04 12 1 -0.06 0.03 0.04 -0.38 0.16 0.24 -0.09 0.04 0.06 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.06 0.00 -0.02 -0.15 0.00 0.04 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 21 1 -0.01 -0.26 -0.64 0.00 -0.02 -0.04 0.01 0.23 0.57 22 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 23 1 0.01 -0.26 0.64 0.00 0.02 -0.04 0.01 -0.23 0.57 58 59 60 A A A Frequencies -- 3095.4389 3099.2658 3100.0131 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1307 6.2628 6.1586 IR Inten -- 81.5853 0.1312 5.8281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 2 1 0.02 0.68 0.01 0.00 0.02 0.00 0.02 0.60 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 6 1 -0.02 0.68 -0.01 0.00 0.02 0.00 0.02 -0.60 0.01 7 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 -0.01 0.01 8 1 -0.07 0.03 -0.04 0.43 -0.18 0.22 -0.11 0.04 -0.05 9 1 0.05 0.02 -0.03 0.37 0.17 -0.25 0.09 0.04 -0.06 10 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.01 0.01 11 1 0.07 0.03 0.04 -0.43 -0.18 -0.22 -0.11 -0.04 -0.05 12 1 -0.05 0.02 0.03 -0.37 0.17 0.25 0.09 -0.04 -0.06 13 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.01 14 1 0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 0.03 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 21 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 0.12 0.29 22 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 23 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 61 62 63 A A A Frequencies -- 3118.6809 3183.4977 3205.7683 Red. masses -- 1.1058 1.0857 1.1016 Frc consts -- 6.3367 6.4826 6.6704 IR Inten -- 41.3611 8.3426 31.6194 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 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 4 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 7 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 14 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 897.321571528.021241667.53855 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.05668 0.05194 Rotational constants (GHZ): 2.01125 1.18110 1.08228 Zero-point vibrational energy 525838.5 (Joules/Mol) 125.67841 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.52 230.22 340.34 360.33 503.40 (Kelvin) 527.95 571.64 703.83 840.93 893.68 919.04 1031.31 1069.99 1141.88 1146.83 1198.35 1201.63 1251.96 1370.19 1385.65 1387.07 1420.53 1438.30 1474.87 1481.55 1513.70 1534.93 1571.34 1608.03 1637.40 1661.75 1682.40 1713.78 1738.53 1753.88 1825.46 1854.80 1875.17 1908.10 1925.25 1939.80 1975.07 1985.18 2006.60 2010.40 2029.67 2097.24 2191.62 2217.18 2287.62 2429.26 4294.13 4411.49 4417.29 4421.85 4425.42 4441.39 4453.64 4459.15 4460.22 4487.08 4580.34 4612.38 Zero-point correction= 0.200281 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209270 Thermal correction to Gibbs Free Energy= 0.167563 Sum of electronic and zero-point Energies= -500.384599 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375610 Sum of electronic and thermal Free Energies= -500.417317 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.759 87.780 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.949 27.797 17.596 Vibration 1 0.606 1.942 3.278 Vibration 2 0.622 1.891 2.550 Vibration 3 0.655 1.785 1.829 Vibration 4 0.663 1.762 1.727 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.844677D-77 -77.073310 -177.467854 Total V=0 0.112071D+16 15.049494 34.652741 Vib (Bot) 0.211684D-90 -90.674312 -208.785319 Vib (Bot) 1 0.187099D+01 0.272072 0.626470 Vib (Bot) 2 0.126342D+01 0.101547 0.233821 Vib (Bot) 3 0.830230D+00 -0.080801 -0.186052 Vib (Bot) 4 0.779139D+00 -0.108385 -0.249566 Vib (Bot) 5 0.527357D+00 -0.277895 -0.639877 Vib (Bot) 6 0.497186D+00 -0.303481 -0.698791 Vib (Bot) 7 0.449487D+00 -0.347283 -0.799649 Vib (Bot) 8 0.339182D+00 -0.469568 -1.081219 Vib (Bot) 9 0.259547D+00 -0.585784 -1.348817 Vib (V=0) 0.280861D+02 1.448492 3.335276 Vib (V=0) 1 0.243665D+01 0.386793 0.890625 Vib (V=0) 2 0.185876D+01 0.269223 0.619909 Vib (V=0) 3 0.146917D+01 0.167071 0.384695 Vib (V=0) 4 0.142577D+01 0.154051 0.354715 Vib (V=0) 5 0.122671D+01 0.088742 0.204335 Vib (V=0) 6 0.120512D+01 0.081030 0.186579 Vib (V=0) 7 0.117234D+01 0.069053 0.159000 Vib (V=0) 8 0.110419D+01 0.043043 0.099111 Vib (V=0) 9 0.106335D+01 0.026677 0.061426 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541281D+06 5.733423 13.201695 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126768 -0.000057133 0.000060095 2 1 -0.000016490 0.000038773 -0.000019398 3 6 -0.000048532 0.000095048 -0.000030150 4 6 -0.000048506 -0.000095000 -0.000030269 5 6 0.000126634 0.000056943 0.000060191 6 1 -0.000016442 -0.000038762 -0.000019415 7 6 -0.000019303 -0.000061994 0.000016060 8 1 -0.000033980 0.000006957 -0.000017804 9 1 0.000014364 0.000016594 -0.000005234 10 6 -0.000019503 0.000061929 0.000015858 11 1 -0.000033975 -0.000006872 -0.000017735 12 1 0.000014428 -0.000016537 -0.000005146 13 1 -0.000012073 -0.000033016 -0.000003803 14 1 -0.000012065 0.000032976 -0.000003824 15 6 -0.000092551 0.000000070 -0.000121107 16 1 -0.000002094 0.000000120 0.000054810 17 1 0.000027106 -0.000000132 -0.000016221 18 8 0.000142543 0.000038989 0.000050525 19 8 0.000142264 -0.000039231 0.000051219 20 6 -0.000131507 0.000186306 -0.000046410 21 1 0.000012232 0.000014320 0.000036810 22 6 -0.000131431 -0.000186155 -0.000045972 23 1 0.000012113 -0.000014194 0.000036921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186306 RMS 0.000063461 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114035 RMS 0.000023860 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 --- 0.00336 0.00349 0.00385 0.01035 0.01352 Eigenvalues --- 0.01987 0.02284 0.02451 0.02763 0.03440 Eigenvalues --- 0.03852 0.04037 0.04108 0.04338 0.04516 Eigenvalues --- 0.04586 0.04917 0.05683 0.06114 0.06570 Eigenvalues --- 0.06857 0.06870 0.07967 0.08247 0.08575 Eigenvalues --- 0.08622 0.08872 0.09560 0.09873 0.10195 Eigenvalues --- 0.10739 0.11121 0.11245 0.11536 0.12612 Eigenvalues --- 0.17426 0.17993 0.19618 0.19845 0.22186 Eigenvalues --- 0.23006 0.23866 0.24790 0.25543 0.26849 Eigenvalues --- 0.27099 0.29637 0.30028 0.31804 0.32106 Eigenvalues --- 0.33351 0.33479 0.33684 0.33880 0.33927 Eigenvalues --- 0.34031 0.34174 0.34434 0.35096 0.35952 Eigenvalues --- 0.36048 0.39427 0.53327 Angle between quadratic step and forces= 64.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037232 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06758 -0.00004 0.00000 -0.00012 -0.00012 2.06746 R2 2.86158 0.00006 0.00000 0.00042 0.00042 2.86200 R3 2.93700 -0.00001 0.00000 -0.00013 -0.00013 2.93687 R4 2.93163 0.00000 0.00000 -0.00017 -0.00017 2.93146 R5 2.53149 -0.00006 0.00000 -0.00010 -0.00010 2.53139 R6 2.05385 0.00003 0.00000 0.00008 0.00008 2.05393 R7 2.86158 0.00006 0.00000 0.00042 0.00042 2.86200 R8 2.05385 0.00003 0.00000 0.00008 0.00008 2.05393 R9 2.06758 -0.00004 0.00000 -0.00012 -0.00012 2.06746 R10 2.93700 -0.00001 0.00000 -0.00013 -0.00013 2.93687 R11 2.93163 0.00000 0.00000 -0.00017 -0.00017 2.93146 R12 2.06902 -0.00004 0.00000 -0.00010 -0.00010 2.06892 R13 2.06844 -0.00002 0.00000 -0.00006 -0.00006 2.06838 R14 2.93731 0.00003 0.00000 0.00021 0.00021 2.93752 R15 2.06902 -0.00004 0.00000 -0.00010 -0.00010 2.06892 R16 2.06844 -0.00002 0.00000 -0.00006 -0.00006 2.06838 R17 2.07266 -0.00001 0.00000 -0.00004 -0.00004 2.07263 R18 2.08346 -0.00002 0.00000 0.00000 0.00000 2.08345 R19 2.66953 -0.00005 0.00000 -0.00016 -0.00016 2.66936 R20 2.66953 -0.00005 0.00000 -0.00016 -0.00016 2.66936 R21 2.69799 0.00011 0.00000 0.00055 0.00055 2.69854 R22 2.69799 0.00011 0.00000 0.00055 0.00055 2.69854 R23 2.06809 -0.00004 0.00000 -0.00014 -0.00014 2.06795 R24 2.93895 -0.00011 0.00000 -0.00073 -0.00073 2.93822 R25 2.06809 -0.00004 0.00000 -0.00014 -0.00014 2.06795 A1 1.96800 -0.00001 0.00000 -0.00030 -0.00030 1.96770 A2 1.93249 0.00000 0.00000 0.00024 0.00024 1.93273 A3 1.91855 0.00000 0.00000 0.00007 0.00007 1.91862 A4 1.88624 0.00000 0.00000 -0.00018 -0.00018 1.88607 A5 1.85630 -0.00001 0.00000 -0.00019 -0.00019 1.85611 A6 1.89958 0.00002 0.00000 0.00037 0.00037 1.89995 A7 1.99689 -0.00001 0.00000 -0.00007 -0.00007 1.99683 A8 2.12423 -0.00002 0.00000 -0.00022 -0.00022 2.12401 A9 2.16196 0.00002 0.00000 0.00029 0.00029 2.16225 A10 1.99689 -0.00001 0.00000 -0.00007 -0.00007 1.99683 A11 2.16196 0.00002 0.00000 0.00029 0.00029 2.16225 A12 2.12423 -0.00002 0.00000 -0.00022 -0.00022 2.12401 A13 1.96800 -0.00001 0.00000 -0.00030 -0.00030 1.96770 A14 1.88624 0.00000 0.00000 -0.00017 -0.00017 1.88607 A15 1.85631 -0.00001 0.00000 -0.00020 -0.00020 1.85611 A16 1.93249 0.00000 0.00000 0.00024 0.00024 1.93273 A17 1.91855 0.00000 0.00000 0.00007 0.00007 1.91862 A18 1.89958 0.00002 0.00000 0.00037 0.00037 1.89995 A19 1.90245 0.00000 0.00000 0.00005 0.00005 1.90250 A20 1.90199 0.00001 0.00000 0.00009 0.00009 1.90208 A21 1.91094 -0.00001 0.00000 -0.00004 -0.00004 1.91089 A22 1.86645 0.00000 0.00000 0.00002 0.00002 1.86646 A23 1.94455 0.00000 0.00000 0.00001 0.00001 1.94456 A24 1.93642 0.00000 0.00000 -0.00012 -0.00012 1.93630 A25 1.91094 -0.00001 0.00000 -0.00004 -0.00004 1.91089 A26 1.90245 0.00000 0.00000 0.00005 0.00005 1.90250 A27 1.90199 0.00001 0.00000 0.00009 0.00009 1.90208 A28 1.94455 0.00000 0.00000 0.00001 0.00001 1.94456 A29 1.93642 0.00000 0.00000 -0.00012 -0.00012 1.93630 A30 1.86645 0.00000 0.00000 0.00001 0.00001 1.86646 A31 1.91008 -0.00004 0.00000 -0.00049 -0.00049 1.90958 A32 1.90328 0.00001 0.00000 0.00013 0.00013 1.90341 A33 1.90328 0.00001 0.00000 0.00014 0.00014 1.90341 A34 1.92832 0.00000 0.00000 0.00006 0.00006 1.92838 A35 1.92832 0.00000 0.00000 0.00005 0.00005 1.92838 A36 1.89015 0.00004 0.00000 0.00012 0.00012 1.89027 A37 1.90445 -0.00002 0.00000 -0.00044 -0.00044 1.90401 A38 1.90445 -0.00002 0.00000 -0.00044 -0.00044 1.90401 A39 1.98806 0.00001 0.00000 0.00019 0.00019 1.98825 A40 1.91036 -0.00001 0.00000 -0.00006 -0.00006 1.91030 A41 1.91129 0.00001 0.00000 0.00013 0.00013 1.91142 A42 1.86970 -0.00001 0.00000 -0.00038 -0.00038 1.86932 A43 1.83106 0.00001 0.00000 0.00007 0.00007 1.83113 A44 1.95298 0.00000 0.00000 0.00004 0.00004 1.95302 A45 1.98805 0.00001 0.00000 0.00020 0.00020 1.98825 A46 1.91129 0.00001 0.00000 0.00013 0.00013 1.91142 A47 1.91036 -0.00001 0.00000 -0.00006 -0.00006 1.91030 A48 1.83106 0.00001 0.00000 0.00007 0.00007 1.83113 A49 1.86971 -0.00001 0.00000 -0.00038 -0.00038 1.86932 A50 1.95298 0.00000 0.00000 0.00004 0.00004 1.95302 D1 -3.13325 0.00001 0.00000 0.00021 0.00021 -3.13305 D2 0.02316 0.00000 0.00000 0.00032 0.00032 0.02348 D3 1.00804 0.00002 0.00000 0.00023 0.00023 1.00827 D4 -2.11873 0.00001 0.00000 0.00034 0.00034 -2.11840 D5 -1.02927 0.00000 0.00000 -0.00001 -0.00001 -1.02928 D6 2.12715 -0.00001 0.00000 0.00010 0.00010 2.12724 D7 1.03247 0.00001 0.00000 0.00009 0.00009 1.03256 D8 -0.99870 0.00001 0.00000 0.00000 0.00000 -0.99870 D9 -3.11956 0.00000 0.00000 0.00012 0.00012 -3.11944 D10 -3.08729 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D11 1.16472 -0.00001 0.00000 -0.00034 -0.00034 1.16438 D12 -0.95613 -0.00002 0.00000 -0.00023 -0.00023 -0.95636 D13 -1.07824 -0.00001 0.00000 -0.00038 -0.00038 -1.07862 D14 -3.10940 -0.00001 0.00000 -0.00048 -0.00048 -3.10988 D15 1.05293 -0.00002 0.00000 -0.00036 -0.00036 1.05257 D16 -1.12844 0.00000 0.00000 -0.00002 -0.00002 -1.12847 D17 0.96389 -0.00001 0.00000 -0.00042 -0.00042 0.96346 D18 3.11080 -0.00001 0.00000 -0.00032 -0.00032 3.11048 D19 3.01916 0.00003 0.00000 0.00042 0.00042 3.01958 D20 -1.17169 0.00001 0.00000 0.00002 0.00002 -1.17167 D21 0.97522 0.00001 0.00000 0.00012 0.00012 0.97534 D22 0.99080 0.00002 0.00000 0.00055 0.00055 0.99134 D23 3.08313 0.00000 0.00000 0.00015 0.00015 3.08327 D24 -1.05314 0.00000 0.00000 0.00025 0.00025 -1.05290 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.12641 -0.00001 0.00000 0.00011 0.00011 -3.12629 D27 3.12641 0.00001 0.00000 -0.00012 -0.00012 3.12629 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.13325 -0.00001 0.00000 -0.00021 -0.00021 3.13305 D30 -1.00804 -0.00002 0.00000 -0.00023 -0.00023 -1.00827 D31 1.02927 0.00000 0.00000 0.00001 0.00001 1.02928 D32 -0.02316 0.00000 0.00000 -0.00032 -0.00032 -0.02348 D33 2.11873 -0.00001 0.00000 -0.00034 -0.00034 2.11840 D34 -2.12715 0.00001 0.00000 -0.00009 -0.00009 -2.12724 D35 0.95613 0.00002 0.00000 0.00023 0.00023 0.95636 D36 3.08729 0.00001 0.00000 0.00025 0.00025 3.08754 D37 -1.16472 0.00001 0.00000 0.00034 0.00034 -1.16438 D38 3.11956 0.00000 0.00000 -0.00012 -0.00012 3.11944 D39 -1.03247 -0.00001 0.00000 -0.00009 -0.00009 -1.03256 D40 0.99870 -0.00001 0.00000 0.00000 0.00000 0.99870 D41 -1.05293 0.00002 0.00000 0.00036 0.00036 -1.05257 D42 1.07823 0.00001 0.00000 0.00038 0.00038 1.07862 D43 3.10940 0.00001 0.00000 0.00048 0.00048 3.10988 D44 -3.01915 -0.00003 0.00000 -0.00043 -0.00043 -3.01958 D45 -0.97522 -0.00001 0.00000 -0.00013 -0.00013 -0.97534 D46 1.17170 -0.00001 0.00000 -0.00003 -0.00003 1.17167 D47 1.12845 0.00000 0.00000 0.00001 0.00001 1.12847 D48 -3.11080 0.00001 0.00000 0.00032 0.00032 -3.11048 D49 -0.96388 0.00001 0.00000 0.00042 0.00042 -0.96346 D50 -0.99079 -0.00002 0.00000 -0.00056 -0.00056 -0.99134 D51 1.05315 0.00000 0.00000 -0.00025 -0.00025 1.05290 D52 -3.08312 0.00000 0.00000 -0.00016 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-1.88979 -0.00002 0.00000 0.00061 0.00061 -1.88918 D72 2.27829 -0.00001 0.00000 0.00083 0.00083 2.27911 D73 0.20008 0.00000 0.00000 0.00092 0.00092 0.20100 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 2.14036 0.00002 0.00000 0.00036 0.00036 2.14072 D76 -2.12146 0.00000 0.00000 -0.00003 -0.00003 -2.12149 D77 -2.14038 -0.00002 0.00000 -0.00034 -0.00034 -2.14072 D78 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D79 2.02135 -0.00001 0.00000 -0.00038 -0.00038 2.02097 D80 2.12144 0.00000 0.00000 0.00005 0.00005 2.12149 D81 -2.02138 0.00001 0.00000 0.00040 0.00040 -2.02097 D82 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 11:06:56 2017.