Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9152. 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 01-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\ Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.03629 1.25479 0.77282 H 1.15372 1.3823 1.9088 C 1.32247 2.11536 0.04321 H 1.91084 3.02378 0.0174 C 0.15725 1.79532 -0.91148 H 0.18406 1.8801 -1.99203 C -0.4421 1.24822 -0.06642 H -0.97381 1.69676 0.85096 C 1.29935 -0.27221 0.66962 O 0.88361 -1.12238 1.41773 O 2.18715 -0.51595 -0.33879 C -1.39195 0.07665 -0.44014 O -1.28163 -0.74901 -1.3083 O -2.45929 0.12451 0.42076 C -3.45157 -0.93228 0.30863 H -3.04046 -1.83952 0.76353 H -4.29584 -0.53444 0.88068 H -3.70943 -1.10324 -0.74167 C 2.52183 -1.91267 -0.58411 H 3.40269 -1.83454 -1.22954 H 2.74308 -2.42515 0.35747 H 1.67695 -2.38247 -1.09958 Add virtual bond connecting atoms H2 and C1 Dist= 2.17D+00. Add virtual bond connecting atoms H8 and C7 Dist= 2.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1491 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.164 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5529 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0826 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.54 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0842 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1716 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1513 calculate D2E/DX2 analytically ! ! R9 R(7,12) 1.5539 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.2064 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3655 calculate D2E/DX2 analytically ! ! R12 R(11,19) 1.4571 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.2032 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3721 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.454 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.095 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0947 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0948 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0946 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0956 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.8301 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 99.0615 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 130.0679 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 140.2591 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 92.8031 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 124.8068 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 125.6535 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 92.1187 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 140.1761 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 128.982 calculate D2E/DX2 analytically ! ! A11 A(5,7,12) 119.4269 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 101.7167 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 126.3976 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 109.5569 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 123.7968 calculate D2E/DX2 analytically ! ! A16 A(9,11,19) 116.4108 calculate D2E/DX2 analytically ! ! A17 A(7,12,13) 129.4134 calculate D2E/DX2 analytically ! ! A18 A(7,12,14) 107.3562 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 123.2295 calculate D2E/DX2 analytically ! ! A20 A(12,14,15) 117.2032 calculate D2E/DX2 analytically ! ! A21 A(14,15,16) 108.2969 calculate D2E/DX2 analytically ! ! A22 A(14,15,17) 102.8206 calculate D2E/DX2 analytically ! ! A23 A(14,15,18) 110.3764 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 111.9369 calculate D2E/DX2 analytically ! ! A25 A(16,15,18) 110.9502 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 112.1101 calculate D2E/DX2 analytically ! ! A27 A(11,19,20) 102.4543 calculate D2E/DX2 analytically ! ! A28 A(11,19,21) 110.5113 calculate D2E/DX2 analytically ! ! A29 A(11,19,22) 108.2486 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 112.2044 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 111.9443 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 111.0903 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.9711 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -143.3559 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) -118.9031 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) 78.77 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) 41.7431 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) -132.6702 calculate D2E/DX2 analytically ! ! D7 D(3,1,9,10) -173.9368 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,11) 11.65 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -144.4252 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 22.0748 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 49.2478 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) -144.2522 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) 71.3232 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,12) -149.526 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) -125.9057 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,12) 13.2452 calculate D2E/DX2 analytically ! ! D17 D(5,7,12,13) 33.8499 calculate D2E/DX2 analytically ! ! D18 D(5,7,12,14) -145.8094 calculate D2E/DX2 analytically ! ! D19 D(8,7,12,13) -177.4325 calculate D2E/DX2 analytically ! ! D20 D(8,7,12,14) 2.9082 calculate D2E/DX2 analytically ! ! D21 D(1,9,11,19) -178.8473 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,19) 6.5634 calculate D2E/DX2 analytically ! ! D23 D(9,11,19,20) -166.3466 calculate D2E/DX2 analytically ! ! D24 D(9,11,19,21) -46.6214 calculate D2E/DX2 analytically ! ! D25 D(9,11,19,22) 75.2419 calculate D2E/DX2 analytically ! ! D26 D(7,12,14,15) -176.5728 calculate D2E/DX2 analytically ! ! D27 D(13,12,14,15) 3.7419 calculate D2E/DX2 analytically ! ! D28 D(12,14,15,16) 76.0333 calculate D2E/DX2 analytically ! ! D29 D(12,14,15,17) -165.3604 calculate D2E/DX2 analytically ! ! D30 D(12,14,15,18) -45.6046 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036288 1.254791 0.772818 2 1 0 1.153717 1.382301 1.908801 3 6 0 1.322472 2.115364 0.043208 4 1 0 1.910838 3.023781 0.017401 5 6 0 0.157254 1.795315 -0.911483 6 1 0 0.184061 1.880096 -1.992031 7 6 0 -0.442100 1.248224 -0.066424 8 1 0 -0.973810 1.696755 0.850964 9 6 0 1.299351 -0.272210 0.669617 10 8 0 0.883614 -1.122382 1.417732 11 8 0 2.187147 -0.515950 -0.338785 12 6 0 -1.391948 0.076653 -0.440143 13 8 0 -1.281629 -0.749011 -1.308298 14 8 0 -2.459290 0.124506 0.420763 15 6 0 -3.451571 -0.932281 0.308634 16 1 0 -3.040464 -1.839521 0.763528 17 1 0 -4.295843 -0.534438 0.880680 18 1 0 -3.709431 -1.103236 -0.741671 19 6 0 2.521833 -1.912670 -0.584113 20 1 0 3.402692 -1.834536 -1.229540 21 1 0 2.743076 -2.425153 0.357473 22 1 0 1.676953 -2.382467 -1.099584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.149133 0.000000 3 C 1.163966 2.011541 0.000000 4 H 2.113012 2.616311 1.082618 0.000000 5 C 1.975281 3.019523 1.540000 2.333883 0.000000 6 H 2.960015 4.050250 2.343828 2.885757 1.084200 7 C 1.700000 2.542857 1.969179 2.948889 1.171605 8 H 2.059595 2.396721 2.469942 3.282837 2.096483 9 C 1.552928 2.072243 2.468488 3.415093 2.842345 10 O 2.467828 2.566621 3.544702 4.495196 3.803393 11 O 2.386558 3.118169 2.795960 3.568320 3.128961 12 C 2.958989 3.701711 3.429001 4.450090 2.361353 13 O 3.703918 4.563236 4.100312 5.116960 2.949821 14 O 3.690603 4.104890 4.290430 5.259897 3.378281 15 C 5.013943 5.396897 5.670104 6.670133 4.685305 16 H 5.118082 5.411371 5.932553 6.980244 5.122801 17 H 5.625353 5.867591 6.268036 7.206182 5.335698 18 H 5.511426 6.070676 6.024572 7.013978 4.835461 19 C 3.752455 4.352378 4.249360 5.010358 4.409939 20 H 4.376442 5.025447 4.642081 5.232947 4.879533 21 H 4.077698 4.407878 4.767932 5.522604 5.109704 22 H 4.140771 4.847436 4.654258 5.525385 4.449576 6 7 8 9 10 6 H 0.000000 7 C 2.121156 0.000000 8 H 3.075207 1.151302 0.000000 9 C 3.600092 2.426134 3.012801 0.000000 10 O 4.596818 3.095159 3.423271 1.206361 0.000000 11 O 3.533640 3.177960 4.037724 1.365454 2.269870 12 C 2.853869 1.553852 2.113416 2.931955 3.172943 13 O 3.086736 2.497200 3.277032 3.286479 3.501274 14 O 3.986349 2.359904 2.205378 3.787703 3.704549 15 C 5.140072 3.735263 3.653115 4.810121 4.478846 16 H 5.641473 4.120010 4.096822 4.615114 4.042358 17 H 5.843970 4.350428 4.001876 5.605311 5.240313 18 H 5.061912 4.081761 4.226116 5.269747 5.075377 19 C 4.672524 4.363961 5.225602 2.399460 2.704755 20 H 4.973879 5.063465 5.996022 3.236001 3.723032 21 H 5.532079 4.880444 5.572154 2.610927 2.505785 22 H 4.603763 4.328940 5.241301 2.779540 2.924736 11 12 13 14 15 11 O 0.000000 12 C 3.629239 0.000000 13 O 3.609249 1.203156 0.000000 14 O 4.751471 1.372103 2.267062 0.000000 15 C 5.691013 2.412605 2.712325 1.453958 0.000000 16 H 5.504076 2.799670 2.928340 2.076693 1.094999 17 H 6.596711 3.248171 3.731374 2.004659 1.094674 18 H 5.939432 2.617973 2.518087 2.102726 1.094924 19 C 1.457061 4.392700 4.042879 5.474619 6.118800 20 H 2.002414 5.221529 4.809099 6.397201 7.082441 21 H 2.106867 4.898331 4.667172 5.793909 6.372182 22 H 2.079182 3.987516 3.385993 5.069998 5.512520 16 17 18 19 20 16 H 0.000000 17 H 1.814647 0.000000 18 H 1.804233 1.816434 0.000000 19 C 5.723691 7.108154 6.285591 0.000000 20 H 6.744376 8.087690 7.166248 1.094803 0.000000 21 H 5.827279 7.307183 6.677607 1.094610 1.817287 22 H 5.100980 6.558273 5.547762 1.095555 1.815294 21 22 21 H 0.000000 22 H 1.805950 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036288 1.254791 0.772818 2 1 0 1.153717 1.382301 1.908801 3 6 0 1.322472 2.115364 0.043208 4 1 0 1.910838 3.023781 0.017401 5 6 0 0.157254 1.795315 -0.911483 6 1 0 0.184061 1.880096 -1.992031 7 6 0 -0.442100 1.248224 -0.066424 8 1 0 -0.973810 1.696755 0.850964 9 6 0 1.299351 -0.272210 0.669617 10 8 0 0.883614 -1.122382 1.417732 11 8 0 2.187147 -0.515950 -0.338785 12 6 0 -1.391948 0.076653 -0.440143 13 8 0 -1.281629 -0.749011 -1.308298 14 8 0 -2.459290 0.124506 0.420763 15 6 0 -3.451571 -0.932281 0.308634 16 1 0 -3.040464 -1.839521 0.763528 17 1 0 -4.295843 -0.534438 0.880680 18 1 0 -3.709431 -1.103236 -0.741671 19 6 0 2.521833 -1.912670 -0.584113 20 1 0 3.402692 -1.834536 -1.229540 21 1 0 2.743076 -2.425153 0.357473 22 1 0 1.676953 -2.382467 -1.099584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3889622 0.7338513 0.6032199 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.958300424888 2.371211393608 1.460414349567 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.180209063677 2.612170383191 3.607111111181 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 2.499109732440 3.997458706258 0.081651265753 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 3.610960258051 5.714118102719 0.032883103441 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 0.297166855619 3.392653644167 -1.722453265778 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.347824736570 3.552866517808 -3.764393059215 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -0.835448012676 2.358801431426 -0.125523189648 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.840234334436 3.206402136540 1.608088887948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 2.455417585547 -0.514402277783 1.265392722928 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O10 Shell 10 SP 6 bf 25 - 28 1.669788587382 -2.120994560376 2.679125188831 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 4.133108908962 -0.975004046945 -0.640210888927 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -2.630400496996 0.144853012243 -0.831749750304 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 -2.421927726766 -1.415425815790 -2.472324941199 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 -4.647384571352 0.235281982543 0.795126815854 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 -6.522523814814 -1.761756115954 0.583233714300 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -5.745644093315 -3.476191216418 1.442858793793 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 -8.117966711641 -1.009941876690 1.664243989713 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -7.009808580330 -2.084814269793 -1.401555091700 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 4.765573912922 -3.614422301688 -1.103813621655 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 6.430156177704 -3.466770362166 -2.323493890425 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 5.183662637036 -4.582874799893 0.675526048904 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 3.168982139293 -4.502210044414 -2.077912641100 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.1867492446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = 0.605764224995E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=2.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=4.56D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.15D-04 Max=1.58D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.56D-05 Max=2.78D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.01D-06 Max=6.40D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.26D-06 Max=1.36D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.60D-07 Max=2.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.99D-08 Max=9.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=9.04D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.01D-09 Max=1.89D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.26922 -1.18418 -1.18130 -1.12853 -1.12623 Alpha occ. eigenvalues -- -1.01167 -0.96366 -0.93284 -0.86495 -0.80593 Alpha occ. eigenvalues -- -0.76040 -0.70072 -0.67133 -0.65410 -0.63379 Alpha occ. eigenvalues -- -0.61916 -0.60884 -0.60007 -0.58714 -0.56325 Alpha occ. eigenvalues -- -0.54092 -0.52986 -0.52490 -0.52057 -0.49430 Alpha occ. eigenvalues -- -0.48219 -0.47311 -0.43673 -0.42011 -0.41800 Alpha occ. eigenvalues -- -0.41685 -0.39559 -0.34895 Alpha virt. eigenvalues -- -0.01422 0.00266 0.02513 0.03670 0.04857 Alpha virt. eigenvalues -- 0.05211 0.08799 0.10036 0.11535 0.12775 Alpha virt. eigenvalues -- 0.12872 0.15201 0.16462 0.16700 0.17383 Alpha virt. eigenvalues -- 0.19149 0.19266 0.19432 0.19494 0.20028 Alpha virt. eigenvalues -- 0.20296 0.20729 0.20896 0.20980 0.22213 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.26922 -1.18418 -1.18130 -1.12853 -1.12623 1 1 C 1S 0.43943 -0.05689 0.03444 -0.00766 -0.00465 2 1PX -0.05485 -0.00348 0.01294 0.03362 0.01542 3 1PY 0.07782 -0.04566 -0.09636 -0.01215 -0.01139 4 1PZ -0.16032 0.02492 0.03596 -0.02369 -0.01118 5 2 H 1S 0.11251 -0.01167 0.03251 -0.01500 -0.00782 6 3 C 1S 0.40432 -0.07968 -0.04597 0.00112 -0.00961 7 1PX -0.15140 0.01862 0.01819 0.01468 0.01043 8 1PY -0.15158 0.01625 -0.00515 -0.00909 -0.00465 9 1PZ 0.04316 -0.01109 0.00601 -0.00366 0.00224 10 4 H 1S 0.09046 -0.02316 -0.01542 0.00061 -0.00312 11 5 C 1S 0.40862 -0.02742 -0.06322 -0.01663 -0.02854 12 1PX 0.00985 -0.03088 0.00791 0.01483 0.00015 13 1PY -0.07735 -0.02334 0.00617 -0.00008 0.00509 14 1PZ 0.20305 -0.02539 -0.01845 -0.01694 -0.00230 15 6 H 1S 0.09215 0.00027 -0.01904 0.00024 -0.01094 16 7 C 1S 0.43854 0.02556 -0.05484 -0.06375 0.00520 17 1PX 0.16776 -0.06237 0.00459 0.02806 -0.04034 18 1PY 0.07116 -0.07779 -0.01371 0.00110 -0.01340 19 1PZ -0.04604 -0.03133 0.03124 -0.02039 0.02423 20 8 H 1S 0.14332 0.00218 -0.01351 -0.04401 0.02213 21 9 C 1S 0.16302 0.09881 0.46260 0.06573 0.04884 22 1PX -0.02298 -0.02416 -0.05506 0.18231 0.13784 23 1PY 0.09278 -0.07542 -0.24543 0.02258 0.01780 24 1PZ -0.02541 0.03862 0.14606 -0.22998 -0.17238 25 10 O 1S 0.02118 0.16519 0.64444 -0.25310 -0.19301 26 1PX 0.00448 0.02763 0.12389 0.00833 0.00564 27 1PY 0.04103 0.05227 0.21909 -0.07486 -0.05617 28 1PZ -0.02435 -0.05341 -0.20949 0.01060 0.00883 29 11 O 1S 0.05408 0.04125 0.22976 0.61256 0.46900 30 1PX -0.04162 -0.01570 -0.07964 -0.06552 -0.04750 31 1PY 0.03234 -0.02158 -0.06953 -0.08991 -0.07086 32 1PZ 0.03324 0.02067 0.11036 0.08407 0.06332 33 12 C 1S 0.11318 0.46240 -0.11992 -0.06900 0.07874 34 1PX 0.06051 -0.03105 0.01003 0.12880 -0.18297 35 1PY 0.05093 -0.22169 0.04541 -0.07467 0.07175 36 1PZ 0.00430 -0.18557 0.05105 -0.17204 0.20948 37 13 O 1S 0.03128 0.64981 -0.16235 0.20726 -0.24294 38 1PX 0.01203 -0.04490 0.01265 0.02599 -0.03813 39 1PY 0.03373 0.21713 -0.05732 0.04209 -0.05364 40 1PZ 0.02342 0.24052 -0.05821 0.01972 -0.02078 41 14 O 1S 0.00662 0.22065 -0.05616 -0.46175 0.61909 42 1PX 0.02836 0.05919 -0.01526 -0.03158 0.02811 43 1PY 0.01268 -0.07705 0.01714 0.06261 -0.09428 44 1PZ -0.00915 -0.11353 0.03009 0.07434 -0.09922 45 15 C 1S -0.00928 0.09295 -0.02257 -0.13943 0.19919 46 1PX -0.00057 0.05924 -0.01453 -0.07581 0.10394 47 1PY -0.00275 0.03066 -0.00780 -0.06919 0.09527 48 1PZ -0.00148 -0.02218 0.00583 0.00063 -0.00106 49 16 H 1S -0.00264 0.03894 -0.00922 -0.05019 0.07184 50 17 H 1S -0.00393 0.02240 -0.00539 -0.04727 0.06814 51 18 H 1S -0.00250 0.04939 -0.01225 -0.05039 0.07271 52 19 C 1S -0.00534 0.02402 0.09797 0.19365 0.14975 53 1PX -0.00515 -0.00819 -0.03473 -0.04135 -0.03113 54 1PY 0.00277 0.01078 0.05146 0.12756 0.09834 55 1PZ 0.00373 0.00841 0.03858 0.03452 0.02655 56 20 H 1S -0.00385 0.00612 0.02409 0.06618 0.05145 57 21 H 1S -0.00070 0.01250 0.05149 0.07006 0.05419 58 22 H 1S -0.00029 0.01076 0.04041 0.06993 0.05329 6 7 8 9 10 O O O O O Eigenvalues -- -1.01167 -0.96366 -0.93284 -0.86495 -0.80593 1 1 C 1S -0.34491 -0.12457 0.22514 0.21127 -0.02551 2 1PX -0.14028 -0.04395 0.06826 -0.04640 -0.01754 3 1PY -0.04312 0.15066 0.14221 -0.22329 -0.26426 4 1PZ 0.00742 -0.05154 0.02597 0.14087 -0.01211 5 2 H 1S -0.14167 -0.06883 0.11485 0.14368 -0.03428 6 3 C 1S -0.26612 0.10022 0.22503 -0.25925 -0.19756 7 1PX -0.05726 -0.05962 0.04561 0.02057 -0.05976 8 1PY 0.08704 0.05308 -0.02608 -0.10197 -0.06738 9 1PZ -0.13522 -0.06148 0.14070 0.11917 -0.13761 10 4 H 1S -0.09664 0.04844 0.10000 -0.15437 -0.13564 11 5 C 1S 0.24048 0.19575 -0.22530 -0.23388 0.22001 12 1PX -0.17869 0.01730 0.10412 -0.11519 -0.00980 13 1PY -0.08516 0.02772 0.06446 -0.10264 -0.03359 14 1PZ 0.02144 0.02373 0.01229 0.03819 -0.07200 15 6 H 1S 0.09057 0.07520 -0.10134 -0.12917 0.13618 16 7 C 1S 0.38286 -0.00196 -0.16838 0.18264 -0.05670 17 1PX -0.12608 0.10215 -0.02744 -0.10250 0.17399 18 1PY -0.01469 0.13068 -0.04526 -0.15694 0.08680 19 1PZ -0.13349 -0.08383 0.14536 0.12392 -0.12914 20 8 H 1S 0.13021 -0.03749 -0.00644 0.12004 -0.10197 21 9 C 1S -0.15187 -0.24177 -0.10297 0.18427 0.27009 22 1PX -0.03370 -0.05967 -0.05644 -0.06356 0.00475 23 1PY -0.13487 -0.14041 0.02527 0.19787 0.11253 24 1PZ 0.01145 0.08820 0.09473 0.02384 -0.03924 25 10 O 1S 0.06899 0.14494 0.02615 -0.21195 -0.23368 26 1PX -0.00966 -0.01089 -0.01419 -0.01041 0.04755 27 1PY -0.04182 -0.05900 -0.00913 0.09907 0.11115 28 1PZ -0.00182 0.02221 0.03336 -0.01569 -0.08572 29 11 O 1S 0.03446 -0.06080 -0.11772 -0.17352 -0.23411 30 1PX 0.06063 0.14963 0.12668 -0.00976 -0.12675 31 1PY -0.12856 -0.24190 -0.18318 -0.03387 0.04348 32 1PZ -0.07018 -0.15144 -0.11592 0.00915 0.12940 33 12 C 1S 0.23786 -0.18846 0.07063 0.14411 -0.25005 34 1PX 0.06794 0.02451 -0.09914 0.12118 -0.01279 35 1PY 0.19792 -0.06872 -0.03553 0.09253 -0.07569 36 1PZ 0.09668 -0.10270 0.06675 0.03826 -0.07215 37 13 O 1S -0.16290 0.07283 0.02575 -0.11708 0.17596 38 1PX 0.02998 -0.00072 -0.02492 0.03324 0.02228 39 1PY 0.05255 -0.03370 -0.00090 0.04564 -0.08268 40 1PZ 0.01297 -0.03928 0.03082 0.03935 -0.10039 41 14 O 1S -0.03677 -0.04815 0.11663 -0.20912 0.25229 42 1PX 0.20267 -0.24392 0.19798 0.00161 -0.16347 43 1PY 0.13798 -0.13749 0.10678 -0.02916 -0.00811 44 1PZ -0.04590 0.06473 -0.05613 -0.00304 0.10827 45 15 C 1S -0.26078 0.37009 -0.38005 0.27400 -0.20344 46 1PX -0.02116 -0.00935 0.03698 -0.07619 0.09483 47 1PY -0.03419 0.01699 0.01106 -0.08214 0.14608 48 1PZ -0.01178 0.01833 -0.01688 -0.00345 0.04465 49 16 H 1S -0.10676 0.15885 -0.17073 0.14553 -0.13251 50 17 H 1S -0.11574 0.17641 -0.18810 0.14142 -0.09541 51 18 H 1S -0.10523 0.15543 -0.16631 0.14195 -0.14291 52 19 C 1S 0.16494 0.40698 0.40367 0.26057 0.19216 53 1PX -0.00244 0.01514 0.02650 0.02361 0.00879 54 1PY 0.02914 0.01550 -0.02089 -0.08931 -0.16192 55 1PZ -0.00213 -0.01792 -0.02438 -0.02066 0.00184 56 20 H 1S 0.07315 0.19319 0.19906 0.13356 0.08836 57 21 H 1S 0.06520 0.17160 0.17734 0.13203 0.13184 58 22 H 1S 0.06748 0.17480 0.17947 0.13434 0.12385 11 12 13 14 15 O O O O O Eigenvalues -- -0.76040 -0.70072 -0.67133 -0.65410 -0.63379 1 1 C 1S 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-0.16232 0.05111 -0.00961 0.04220 0.14363 22 1PX -0.08548 0.10720 0.08842 0.18346 -0.26065 23 1PY 0.04655 -0.24553 -0.01674 -0.03048 0.02413 24 1PZ 0.08168 -0.18758 0.03682 0.17329 0.08564 25 10 O 1S 0.11951 -0.08296 0.00145 -0.13536 -0.28114 26 1PX -0.08272 0.09986 0.06492 0.21293 -0.07829 27 1PY -0.02071 -0.10665 -0.01053 0.10951 0.33400 28 1PZ 0.10325 -0.18229 0.03008 0.03596 -0.20467 29 11 O 1S 0.20117 -0.19214 -0.01510 -0.02764 0.02864 30 1PX 0.16073 -0.26455 0.02628 0.13063 0.03706 31 1PY -0.06472 0.01219 0.01165 -0.06365 -0.18907 32 1PZ -0.18295 0.25847 0.07215 0.18516 -0.23517 33 12 C 1S -0.24029 -0.06525 0.07263 -0.10655 -0.01392 34 1PX 0.07564 0.04531 0.30915 -0.24240 0.11112 35 1PY -0.01529 0.02327 0.22628 0.07720 -0.03192 36 1PZ -0.03948 0.03725 -0.13535 -0.00791 0.14462 37 13 O 1S 0.25322 0.14298 -0.02428 0.19111 0.10856 38 1PX 0.06007 0.03720 0.22498 -0.17645 0.11725 39 1PY -0.11716 -0.08700 0.18811 -0.11441 -0.14620 40 1PZ -0.13704 -0.06745 -0.08266 -0.20036 0.00483 41 14 O 1S 0.18703 0.03661 0.16629 -0.03874 0.03603 42 1PX -0.19677 -0.01995 -0.29588 0.10110 0.12871 43 1PY 0.01849 0.05003 0.10047 0.15610 0.01068 44 1PZ 0.18587 0.09318 0.24622 -0.16208 0.17354 45 15 C 1S -0.09213 0.01278 -0.01452 0.03643 0.02652 46 1PX 0.04939 -0.02605 -0.04031 -0.09874 -0.01682 47 1PY 0.13107 0.00600 0.20481 -0.09074 -0.09625 48 1PZ 0.07682 0.04045 0.17168 -0.12796 0.11018 49 16 H 1S -0.07685 0.00839 -0.07703 0.01001 0.09092 50 17 H 1S -0.01620 0.03340 0.11411 0.00455 0.03812 51 18 H 1S -0.10328 -0.01277 -0.12576 0.12351 -0.04144 52 19 C 1S -0.10756 0.03376 0.00260 -0.01749 -0.04415 53 1PX 0.01057 -0.08507 0.01641 0.05748 -0.04726 54 1PY 0.16895 -0.18306 -0.02001 0.03049 0.21212 55 1PZ -0.03257 0.09965 0.03438 0.11962 -0.11853 56 20 H 1S -0.02983 -0.06797 -0.00393 -0.02406 0.00670 57 21 H 1S -0.11159 0.11047 0.02815 0.05359 -0.16249 58 22 H 1S -0.08811 0.07456 -0.01051 -0.08130 -0.02209 16 17 18 19 20 O O O O O Eigenvalues -- -0.61916 -0.60884 -0.60007 -0.58714 -0.56325 1 1 C 1S 0.00290 -0.02418 -0.13983 -0.02526 0.05093 2 1PX 0.08276 0.00541 -0.01016 -0.05300 -0.22110 3 1PY -0.10624 -0.05297 -0.18601 -0.09281 -0.03538 4 1PZ -0.10581 -0.11973 -0.17292 0.23552 0.07048 5 2 H 1S -0.06559 -0.09393 -0.18172 0.13760 0.05882 6 3 C 1S 0.02142 0.04638 0.09538 0.01841 -0.03486 7 1PX 0.07453 0.02781 0.04553 0.09450 -0.23334 8 1PY -0.06419 -0.00997 0.10910 0.31636 0.00287 9 1PZ -0.07435 -0.03264 -0.20868 -0.04225 -0.15775 10 4 H 1S 0.00743 0.02953 0.13079 0.22405 -0.09728 11 5 C 1S 0.03045 -0.06742 -0.08106 0.03298 0.08339 12 1PX 0.07126 0.02239 0.09213 -0.10060 0.28927 13 1PY 0.00450 -0.02011 0.01389 0.12273 0.25480 14 1PZ -0.14222 0.06719 0.22989 0.00574 -0.22223 15 6 H 1S 0.10879 -0.07849 -0.18929 0.02605 0.22309 16 7 C 1S -0.00175 -0.01169 0.05763 0.08218 -0.07547 17 1PX -0.09185 -0.01287 0.02191 -0.07653 -0.03651 18 1PY -0.09226 -0.01307 0.01355 0.17720 0.00113 19 1PZ 0.04569 -0.02159 0.05559 0.10156 0.39065 20 8 H 1S 0.04014 -0.02254 0.03180 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-0.52986 -0.52490 -0.52057 -0.49430 1 1 C 1S -0.02964 0.01079 -0.02272 -0.02207 -0.01306 2 1PX 0.04582 0.01431 0.02584 0.05204 0.21943 3 1PY 0.09868 0.23463 0.11656 0.00704 -0.05735 4 1PZ 0.01244 -0.11073 0.08457 -0.17369 -0.23200 5 2 H 1S 0.00307 -0.06341 0.05836 -0.12114 -0.16982 6 3 C 1S -0.03055 -0.01851 -0.02881 0.02734 0.02272 7 1PX -0.10744 -0.06183 -0.00535 -0.03613 0.20268 8 1PY -0.05910 -0.18004 0.01778 -0.17136 -0.14986 9 1PZ 0.04737 0.17699 0.09080 -0.06947 0.08221 10 4 H 1S -0.09933 -0.14650 -0.01284 -0.10054 0.00119 11 5 C 1S 0.01482 0.00544 0.02691 -0.01113 -0.00940 12 1PX -0.07499 -0.02304 -0.09997 0.14259 -0.16125 13 1PY 0.08499 0.08657 -0.05336 0.06238 -0.01386 14 1PZ 0.13737 -0.26158 0.06157 -0.12123 -0.10558 15 6 H 1S -0.08703 0.19738 -0.03880 0.09008 0.06881 16 7 C 1S -0.08315 0.00957 -0.00514 0.04078 0.08671 17 1PX 0.00761 -0.18596 0.07428 -0.14990 -0.18851 18 1PY 0.23197 0.00465 0.03085 -0.07642 0.09977 19 1PZ -0.07344 0.15964 -0.12106 0.18079 0.02295 20 8 H 1S -0.01703 0.14799 -0.07796 0.13336 0.12445 21 9 C 1S 0.02829 0.02027 -0.00837 -0.00399 0.03295 22 1PX 0.08484 -0.06851 0.08540 0.24752 -0.04938 23 1PY -0.06138 -0.20531 -0.09822 0.02622 0.09076 24 1PZ 0.07312 -0.10306 0.03741 0.20676 0.00761 25 10 O 1S -0.06938 -0.10312 -0.05295 -0.01827 0.02184 26 1PX 0.18123 -0.01896 0.16372 0.43759 -0.10332 27 1PY 0.11694 0.00883 0.03449 0.09839 0.04810 28 1PZ -0.01359 -0.37069 -0.04554 0.29050 0.04451 29 11 O 1S 0.03107 0.01582 0.01856 -0.02621 -0.02422 30 1PX -0.04437 0.03226 -0.00249 0.01097 0.02472 31 1PY 0.13862 0.18770 0.11736 -0.05802 -0.09691 32 1PZ -0.08898 -0.02777 -0.01526 -0.01839 -0.02258 33 12 C 1S 0.02755 -0.00360 -0.00010 0.01825 0.02415 34 1PX -0.15145 0.02493 0.13111 0.08616 -0.15028 35 1PY -0.03592 0.05479 -0.23393 0.07604 -0.05073 36 1PZ -0.13417 -0.01833 0.22670 0.01070 0.12523 37 13 O 1S -0.11476 0.02121 -0.00817 0.03672 0.05793 38 1PX -0.17476 0.00259 0.23267 0.08916 -0.26064 39 1PY 0.25431 0.01386 -0.35019 -0.00944 -0.27384 40 1PZ 0.06906 -0.07699 0.38530 -0.07973 0.06380 41 14 O 1S 0.05382 -0.04459 0.01680 -0.03800 -0.18612 42 1PX 0.12592 -0.08503 0.04573 -0.09280 -0.01947 43 1PY 0.16498 -0.11913 0.07253 -0.12231 -0.23979 44 1PZ 0.16365 -0.03074 -0.00114 -0.03184 -0.14826 45 15 C 1S 0.00137 -0.00195 -0.00046 0.00416 -0.01239 46 1PX -0.14596 0.15994 -0.30834 0.16167 -0.08716 47 1PY -0.11846 0.01384 0.22175 0.02825 0.29988 48 1PZ 0.42803 -0.06790 -0.20149 -0.13561 0.28999 49 16 H 1S 0.15943 0.01205 -0.27479 -0.01391 -0.12898 50 17 H 1S 0.21480 -0.11453 0.15751 -0.13614 0.24518 51 18 H 1S -0.24617 0.01569 0.16344 0.06245 -0.23383 52 19 C 1S 0.00344 -0.00815 -0.00537 -0.00271 0.00809 53 1PX -0.02284 0.39230 0.04991 -0.30226 -0.06586 54 1PY -0.04041 0.01200 -0.03190 0.02542 0.05567 55 1PZ -0.32545 -0.19637 -0.22224 -0.24891 0.10233 56 20 H 1S 0.12591 0.31299 0.12221 -0.07155 -0.07975 57 21 H 1S -0.18190 -0.06891 -0.11845 -0.20483 0.03719 58 22 H 1S 0.13323 -0.15372 0.05791 0.24164 -0.01285 26 27 28 29 30 O O O O O Eigenvalues -- -0.48219 -0.47311 -0.43673 -0.42011 -0.41800 1 1 C 1S -0.05344 -0.00849 -0.02839 -0.04201 0.03222 2 1PX 0.05141 0.24475 0.15175 -0.15675 0.23740 3 1PY 0.15985 -0.11228 0.04022 0.16722 -0.17178 4 1PZ -0.09228 -0.18572 0.05415 -0.05173 0.07807 5 2 H 1S -0.08052 -0.14346 0.04276 -0.06967 0.09369 6 3 C 1S 0.00657 0.00549 0.02586 -0.00952 0.01729 7 1PX -0.04007 0.15536 -0.22169 -0.08869 0.05772 8 1PY -0.09489 -0.11509 -0.06772 0.08587 -0.12092 9 1PZ 0.11300 0.05120 -0.08411 0.18452 -0.23062 10 4 H 1S -0.07990 -0.00833 -0.13747 0.00793 -0.04416 11 5 C 1S -0.00347 0.00380 0.04415 -0.02174 0.04149 12 1PX -0.08083 -0.19769 0.00800 -0.07113 0.07272 13 1PY 0.05988 0.11275 0.32980 -0.03031 0.10402 14 1PZ -0.02437 -0.01384 0.19080 -0.07406 0.14201 15 6 H 1S 0.01743 0.01668 -0.11259 0.04595 -0.08623 16 7 C 1S -0.03106 -0.00219 -0.13565 -0.01341 -0.01749 17 1PX -0.08222 -0.16175 -0.20430 0.07316 -0.12506 18 1PY 0.09828 0.31576 0.21727 -0.06498 0.12720 19 1PZ -0.01686 0.02921 -0.12172 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0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.182770 0.000000 0.000000 0.000000 20 H 0.000000 0.842223 0.000000 0.000000 21 H 0.000000 0.000000 0.847478 0.000000 22 H 0.000000 0.000000 0.000000 0.844451 Mulliken charges: 1 1 C -0.171313 2 H 0.183374 3 C -0.204078 4 H 0.189048 5 C -0.124392 6 H 0.190534 7 C -0.208724 8 H 0.226320 9 C 0.601987 10 O -0.513500 11 O -0.400454 12 C 0.589023 13 O -0.488916 14 O -0.433881 15 C -0.177397 16 H 0.151363 17 H 0.156154 18 H 0.151774 19 C -0.182770 20 H 0.157777 21 H 0.152522 22 H 0.155549 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012061 3 C -0.015030 5 C 0.066142 7 C 0.017596 9 C 0.601987 10 O -0.513500 11 O -0.400454 12 C 0.589023 13 O -0.488916 14 O -0.433881 15 C 0.281894 19 C 0.283078 APT charges: 1 1 C -0.171313 2 H 0.183374 3 C -0.204078 4 H 0.189048 5 C -0.124392 6 H 0.190534 7 C -0.208724 8 H 0.226320 9 C 0.601987 10 O -0.513500 11 O -0.400454 12 C 0.589023 13 O -0.488916 14 O -0.433881 15 C -0.177397 16 H 0.151363 17 H 0.156154 18 H 0.151774 19 C -0.182770 20 H 0.157777 21 H 0.152522 22 H 0.155549 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012061 3 C -0.015030 5 C 0.066142 7 C 0.017596 9 C 0.601987 10 O -0.513500 11 O -0.400454 12 C 0.589023 13 O -0.488916 14 O -0.433881 15 C 0.281894 19 C 0.283078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1008 Y= 1.5088 Z= 0.2048 Tot= 1.5260 N-N= 4.331867492446D+02 E-N=-7.805898814542D+02 KE=-3.992369333489D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.269218 -1.231818 2 O -1.184176 -0.977289 3 O -1.181302 -0.976494 4 O -1.128529 -0.925569 5 O -1.126226 -0.922226 6 O -1.011671 -0.962240 7 O -0.963662 -0.905883 8 O -0.932842 -0.899392 9 O -0.864954 -0.837822 10 O -0.805930 -0.739778 11 O -0.760402 -0.694851 12 O -0.700722 -0.640616 13 O -0.671334 -0.581781 14 O -0.654101 -0.581578 15 O -0.633789 -0.536906 16 O -0.619165 -0.488472 17 O -0.608836 -0.513051 18 O -0.600067 -0.533881 19 O -0.587136 -0.502770 20 O -0.563247 -0.513782 21 O -0.540923 -0.486926 22 O -0.529856 -0.476684 23 O -0.524900 -0.451851 24 O -0.520569 -0.453719 25 O -0.494295 -0.441346 26 O -0.482192 -0.407275 27 O -0.473110 -0.398101 28 O -0.436730 -0.336712 29 O -0.420107 -0.290722 30 O -0.417997 -0.305273 31 O -0.416853 -0.288016 32 O -0.395595 -0.314081 33 O -0.348950 -0.344940 34 V -0.014219 -0.294195 35 V 0.002661 -0.251995 36 V 0.025130 -0.215616 37 V 0.036699 -0.214143 38 V 0.048574 -0.216604 39 V 0.052108 -0.213619 40 V 0.087991 -0.185809 41 V 0.100357 -0.185036 42 V 0.115347 -0.194497 43 V 0.127752 -0.108335 44 V 0.128724 -0.112849 45 V 0.152007 -0.230053 46 V 0.164621 -0.190755 47 V 0.167000 -0.123887 48 V 0.173835 -0.130171 49 V 0.191490 -0.248515 50 V 0.192655 -0.232066 51 V 0.194319 -0.252695 52 V 0.194942 -0.236149 53 V 0.200279 -0.247873 54 V 0.202959 -0.228749 55 V 0.207292 -0.265150 56 V 0.208959 -0.229824 57 V 0.209801 -0.259056 58 V 0.222133 -0.166156 Total kinetic energy from orbitals=-3.992369333489D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.520 11.053 60.100 -10.758 -0.003 65.331 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027719426 -0.343391517 0.340621092 2 1 -0.000000947 0.000000296 -0.000000695 3 6 0.084336911 0.335541821 -0.316025921 4 1 0.000001261 -0.000000902 -0.000000519 5 6 0.254675428 0.213342186 -0.292240082 6 1 0.000003054 -0.000001630 -0.000000257 7 6 -0.311298085 -0.205493190 0.267643423 8 1 0.000000072 0.000001342 0.000002086 9 6 -0.000000862 -0.000002022 0.000000290 10 8 0.000001006 0.000001236 -0.000000168 11 8 0.000000579 0.000000386 -0.000000105 12 6 0.000001475 0.000003703 0.000003346 13 8 -0.000000360 -0.000001273 -0.000001574 14 8 -0.000000258 -0.000000392 -0.000000874 15 6 -0.000000499 0.000000352 -0.000001516 16 1 0.000000241 -0.000000456 0.000000607 17 1 0.000000574 0.000000423 0.000000404 18 1 0.000000021 -0.000000166 0.000000498 19 6 0.000000434 0.000000170 -0.000000807 20 1 -0.000000145 0.000000068 0.000000504 21 1 0.000000152 -0.000000410 0.000000410 22 1 -0.000000627 -0.000000024 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.343391517 RMS 0.114205285 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.474211889 RMS 0.076889520 Search for a saddle point. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06301 0.00029 0.00057 0.00141 0.00358 Eigenvalues --- 0.01400 0.01525 0.02039 0.02610 0.03976 Eigenvalues --- 0.04527 0.04659 0.05070 0.05827 0.05999 Eigenvalues --- 0.06015 0.06041 0.06050 0.07955 0.08521 Eigenvalues --- 0.09592 0.10282 0.11325 0.11387 0.11657 Eigenvalues --- 0.13121 0.13787 0.14236 0.14285 0.14856 Eigenvalues --- 0.14889 0.15030 0.16229 0.16403 0.17800 Eigenvalues --- 0.20937 0.21302 0.22679 0.24648 0.25820 Eigenvalues --- 0.25883 0.25982 0.26249 0.26261 0.26751 Eigenvalues --- 0.27655 0.27678 0.28396 0.31162 0.33247 Eigenvalues --- 0.37085 0.37259 0.40033 0.50093 0.50982 Eigenvalues --- 0.83814 0.91799 0.92473 1.71439 1.91518 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.44260 -0.42389 -0.34287 -0.31772 0.24161 A3 D14 D2 D19 A10 1 0.19826 -0.18090 -0.17329 0.15974 0.15271 RFO step: Lambda0=4.200910444D-04 Lambda=-2.52047391D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.10315076 RMS(Int)= 0.00437559 Iteration 2 RMS(Cart)= 0.00648873 RMS(Int)= 0.00017980 Iteration 3 RMS(Cart)= 0.00005380 RMS(Int)= 0.00017857 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17155 0.00000 0.00000 -0.02083 -0.02083 2.15071 R2 2.19958 0.47421 0.00000 0.17727 0.17727 2.37685 R3 2.93461 0.00000 0.00000 -0.04334 -0.04334 2.89127 R4 2.04585 0.00000 0.00000 -0.00672 -0.00672 2.03913 R5 2.91018 0.05645 0.00000 -0.08225 -0.08225 2.82793 R6 2.04884 0.00000 0.00000 -0.00675 -0.00675 2.04209 R7 2.21401 0.44825 0.00000 0.17334 0.17334 2.38735 R8 2.17565 0.00000 0.00000 -0.03096 -0.03096 2.14469 R9 2.93635 0.00000 0.00000 -0.03101 -0.03101 2.90534 R10 2.27969 0.00000 0.00000 0.00075 0.00075 2.28044 R11 2.58033 0.00000 0.00000 0.00382 0.00382 2.58416 R12 2.75345 0.00000 0.00000 -0.00069 -0.00069 2.75276 R13 2.27364 0.00000 0.00000 0.00205 0.00205 2.27569 R14 2.59290 0.00000 0.00000 0.00185 0.00185 2.59475 R15 2.74758 0.00000 0.00000 -0.00046 -0.00046 2.74712 R16 2.06925 0.00000 0.00000 -0.00025 -0.00025 2.06900 R17 2.06863 0.00000 0.00000 0.00011 0.00011 2.06874 R18 2.06911 0.00000 0.00000 0.00011 0.00011 2.06922 R19 2.06888 0.00000 0.00000 0.00005 0.00005 2.06893 R20 2.06851 0.00000 0.00000 0.00002 0.00002 2.06853 R21 2.07030 0.00000 0.00000 0.00000 0.00000 2.07030 A1 2.10888 0.00000 0.00000 -0.00669 -0.00688 2.10200 A2 1.72895 0.00000 0.00000 0.02608 0.02598 1.75493 A3 2.27011 0.00000 0.00000 -0.00186 -0.00196 2.26815 A4 2.44798 -0.06214 0.00000 -0.05047 -0.05069 2.39730 A5 1.61972 0.14152 0.00000 0.07077 0.07077 1.69049 A6 2.17829 -0.07337 0.00000 -0.01499 -0.01484 2.16345 A7 2.19307 -0.07380 0.00000 -0.01960 -0.01947 2.17360 A8 1.60777 0.14256 0.00000 0.07221 0.07224 1.68001 A9 2.44653 -0.06290 0.00000 -0.04880 -0.04894 2.39759 A10 2.25116 0.00000 0.00000 -0.01121 -0.01149 2.23967 A11 2.08439 0.00000 0.00000 0.00387 0.00376 2.08816 A12 1.77529 0.00000 0.00000 0.02563 0.02555 1.80084 A13 2.20605 0.00000 0.00000 0.00207 0.00207 2.20812 A14 1.91213 0.00000 0.00000 0.00107 0.00107 1.91320 A15 2.16066 0.00000 0.00000 -0.00298 -0.00298 2.15768 A16 2.03175 0.00000 0.00000 0.00091 0.00091 2.03267 A17 2.25869 0.00000 0.00000 0.00150 0.00150 2.26019 A18 1.87372 0.00000 0.00000 0.00204 0.00204 1.87576 A19 2.15076 0.00000 0.00000 -0.00353 -0.00353 2.14723 A20 2.04558 0.00000 0.00000 -0.00031 -0.00031 2.04527 A21 1.89014 0.00000 0.00000 0.00044 0.00044 1.89057 A22 1.79456 0.00000 0.00000 -0.00007 -0.00007 1.79449 A23 1.92643 0.00000 0.00000 0.00011 0.00011 1.92654 A24 1.95367 0.00000 0.00000 -0.00017 -0.00017 1.95350 A25 1.93645 0.00000 0.00000 -0.00012 -0.00012 1.93632 A26 1.95669 0.00000 0.00000 -0.00014 -0.00014 1.95655 A27 1.78816 0.00000 0.00000 0.00027 0.00027 1.78843 A28 1.92879 0.00000 0.00000 -0.00004 -0.00004 1.92875 A29 1.88930 0.00000 0.00000 0.00002 0.00002 1.88931 A30 1.95834 0.00000 0.00000 -0.00007 -0.00007 1.95827 A31 1.95380 0.00000 0.00000 -0.00034 -0.00034 1.95345 A32 1.93889 0.00000 0.00000 0.00017 0.00017 1.93906 D1 0.33111 0.01352 0.00000 0.01309 0.01266 0.34377 D2 -2.50203 -0.01352 0.00000 -0.01602 -0.01571 -2.51775 D3 -2.07525 0.01352 0.00000 -0.02916 -0.02947 -2.10472 D4 1.37480 -0.01352 0.00000 -0.05828 -0.05785 1.31695 D5 0.72856 0.00000 0.00000 -0.01022 -0.01033 0.71823 D6 -2.31553 0.00000 0.00000 -0.01180 -0.01191 -2.32744 D7 -3.03577 0.00000 0.00000 0.01748 0.01759 -3.01818 D8 0.20333 0.00000 0.00000 0.01590 0.01601 0.21934 D9 -2.52070 0.01394 0.00000 0.00899 0.00911 -2.51159 D10 0.38528 0.02925 0.00000 0.01545 0.01624 0.40152 D11 0.85954 -0.00094 0.00000 -0.00101 -0.00180 0.85774 D12 -2.51768 0.01438 0.00000 0.00545 0.00533 -2.51234 D13 1.24482 -0.01338 0.00000 -0.04752 -0.04713 1.19769 D14 -2.60972 -0.01338 0.00000 -0.00370 -0.00354 -2.61326 D15 -2.19747 0.01338 0.00000 -0.02538 -0.02554 -2.22301 D16 0.23117 0.01338 0.00000 0.01843 0.01804 0.24922 D17 0.59079 0.00000 0.00000 -0.00790 -0.00809 0.58270 D18 -2.54485 0.00000 0.00000 -0.01143 -0.01162 -2.55648 D19 -3.09678 0.00000 0.00000 0.01414 0.01434 -3.08244 D20 0.05076 0.00000 0.00000 0.01062 0.01081 0.06157 D21 -3.12147 0.00000 0.00000 0.00062 0.00062 -3.12086 D22 0.11455 0.00000 0.00000 -0.00125 -0.00125 0.11331 D23 -2.90330 0.00000 0.00000 0.00013 0.00013 -2.90316 D24 -0.81370 0.00000 0.00000 0.00019 0.00019 -0.81351 D25 1.31322 0.00000 0.00000 0.00038 0.00038 1.31360 D26 -3.08178 0.00000 0.00000 0.00072 0.00071 -3.08106 D27 0.06531 0.00000 0.00000 -0.00256 -0.00256 0.06275 D28 1.32703 0.00000 0.00000 0.00017 0.00017 1.32720 D29 -2.88608 0.00000 0.00000 0.00013 0.00013 -2.88595 D30 -0.79595 0.00000 0.00000 -0.00002 -0.00002 -0.79597 Item Value Threshold Converged? Maximum Force 0.474212 0.000450 NO RMS Force 0.076890 0.000300 NO Maximum Displacement 0.390794 0.001800 NO RMS Displacement 0.106595 0.001200 NO Predicted change in Energy=-1.298940D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134488 1.238146 0.838199 2 1 0 1.345967 1.423695 1.940984 3 6 0 1.328927 2.146744 -0.009528 4 1 0 1.893889 3.063774 -0.074712 5 6 0 0.171901 1.812843 -0.897918 6 1 0 0.183050 1.895049 -1.975357 7 6 0 -0.508366 1.213015 -0.018456 8 1 0 -1.018709 1.650383 0.896040 9 6 0 1.410054 -0.264182 0.749019 10 8 0 1.090413 -1.102048 1.556530 11 8 0 2.193368 -0.523358 -0.341503 12 6 0 -1.451041 0.071688 -0.433743 13 8 0 -1.331221 -0.737548 -1.317472 14 8 0 -2.536168 0.106715 0.406867 15 6 0 -3.532944 -0.939550 0.248600 16 1 0 -3.138021 -1.860678 0.689383 17 1 0 -4.386146 -0.549462 0.812793 18 1 0 -3.770366 -1.083012 -0.810664 19 6 0 2.526138 -1.920580 -0.584405 20 1 0 3.333493 -1.846843 -1.320198 21 1 0 2.853477 -2.403470 0.341803 22 1 0 1.641026 -2.417389 -0.996717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.138107 0.000000 3 C 1.257775 2.080285 0.000000 4 H 2.177847 2.655769 1.079063 0.000000 5 C 2.066628 3.096649 1.496474 2.282047 0.000000 6 H 3.041850 4.112454 2.289294 2.811644 1.080628 7 C 1.852960 2.705983 2.060964 3.033035 1.263333 8 H 2.193068 2.595186 2.564727 3.379832 2.159221 9 C 1.529993 2.067322 2.528742 3.462358 2.925655 10 O 2.448356 2.567585 3.614425 4.545393 3.919766 11 O 2.369771 3.117507 2.826112 3.609485 3.139070 12 C 3.108604 3.910308 3.494858 4.502226 2.425081 13 O 3.824919 4.738760 4.135969 5.137688 2.989966 14 O 3.865217 4.377092 4.390224 5.348040 3.456440 15 C 5.184102 5.679161 5.764514 6.751418 4.755633 16 H 5.280075 5.697348 6.041650 7.081963 5.193252 17 H 5.802895 6.166303 6.372425 7.299451 5.411359 18 H 5.671341 6.327086 6.089000 7.058416 4.892347 19 C 3.733368 4.353685 4.278658 5.050081 4.424835 20 H 4.360213 5.028120 4.656703 5.266675 4.854615 21 H 4.057425 4.413294 4.811666 5.566423 5.148306 22 H 4.121459 4.844696 4.680091 5.563918 4.479168 6 7 8 9 10 6 H 0.000000 7 C 2.184648 0.000000 8 H 3.122341 1.134921 0.000000 9 C 3.686467 2.539973 3.096137 0.000000 10 O 4.720182 3.224312 3.529946 1.206757 0.000000 11 O 3.543945 3.227804 4.071131 1.367476 2.270225 12 C 2.893349 1.537441 2.108913 3.114096 3.434797 13 O 3.107474 2.483793 3.271011 3.465407 3.775852 14 O 4.033272 2.348783 2.219208 3.978354 3.991857 15 C 5.175862 3.721952 3.667194 5.013957 4.807548 16 H 5.677662 4.106545 4.106305 4.820513 4.382593 17 H 5.884468 4.339871 4.023168 5.803566 5.554385 18 H 5.084767 4.066937 4.237440 5.471731 5.406583 19 C 4.688692 4.398628 5.244944 2.401523 2.704607 20 H 4.935208 5.081058 6.006993 3.238224 3.723129 21 H 5.565759 4.950833 5.633359 2.612633 2.505525 22 H 4.656238 4.330902 5.215697 2.781589 2.924443 11 12 13 14 15 11 O 0.000000 12 C 3.693820 0.000000 13 O 3.663485 1.204241 0.000000 14 O 4.829655 1.373083 2.266721 0.000000 15 C 5.771663 2.412989 2.709423 1.453712 0.000000 16 H 5.592394 2.800242 2.924622 2.076698 1.094866 17 H 6.680051 3.248773 3.729071 2.004435 1.094731 18 H 6.008282 2.618143 2.515080 2.102635 1.094984 19 C 1.456697 4.450818 4.100752 5.542516 6.194254 20 H 2.002334 5.230519 4.794799 6.422778 7.101568 21 H 2.106531 5.025610 4.800019 5.945884 6.552719 22 H 2.078880 4.009154 3.429140 5.078395 5.523114 16 17 18 19 20 16 H 0.000000 17 H 1.814478 0.000000 18 H 1.804097 1.816445 0.000000 19 C 5.805930 7.184135 6.355995 0.000000 20 H 6.776364 8.113302 7.162952 1.094829 0.000000 21 H 6.026068 7.488078 6.851795 1.094621 1.817277 22 H 5.098250 6.564318 5.576588 1.095556 1.815106 21 22 21 H 0.000000 22 H 1.806064 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149879 1.231355 0.801559 2 1 0 1.391435 1.408991 1.899459 3 6 0 1.322537 2.145577 -0.044836 4 1 0 1.886808 3.062353 -0.118984 5 6 0 0.141387 1.819253 -0.903807 6 1 0 0.123438 1.908920 -1.980558 7 6 0 -0.515629 1.214163 -0.010382 8 1 0 -1.000380 1.645793 0.920615 9 6 0 1.420821 -0.270651 0.694569 10 8 0 1.122015 -1.113711 1.504648 11 8 0 2.173920 -0.523203 -0.418557 12 6 0 -1.470813 0.076889 -0.407823 13 8 0 -1.376128 -0.726340 -1.300041 14 8 0 -2.532703 0.107398 0.462127 15 6 0 -3.534867 -0.936533 0.323729 16 1 0 -3.129431 -1.861176 0.747271 17 1 0 -4.371914 -0.549335 0.913532 18 1 0 -3.801119 -1.072353 -0.729672 19 6 0 2.498025 -1.919108 -0.680034 20 1 0 3.285240 -1.841247 -1.436923 21 1 0 2.849676 -2.408811 0.233601 22 1 0 1.601366 -2.411970 -1.071611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570537 0.6913408 0.5787065 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0361022550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.002126 -0.014082 -0.000840 Ang= -1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.761283350489E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9981 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 0.020251740 -0.158870769 0.177414800 2 1 -0.003610225 0.002724168 -0.003895027 3 6 -0.001341214 0.148206702 -0.169694737 4 1 0.001416846 -0.001815283 0.003088275 5 6 0.143467615 0.102825022 -0.118391741 6 1 -0.003503139 -0.001071274 0.000859271 7 6 -0.166444238 -0.100917439 0.116781334 8 1 0.008969917 0.000799125 -0.001589233 9 6 -0.005568747 0.007532767 -0.003971768 10 8 -0.000582114 -0.000805938 -0.000201206 11 8 0.000272542 -0.000867581 -0.000519260 12 6 0.007419292 0.003101683 -0.000032079 13 8 -0.000271944 -0.000699105 -0.000099985 14 8 -0.000539881 -0.000428724 0.000459138 15 6 0.000096579 0.000096791 -0.000080796 16 1 -0.000044818 0.000009647 -0.000027815 17 1 -0.000016130 0.000015306 -0.000004321 18 1 -0.000016379 -0.000015521 -0.000016618 19 6 -0.000002230 0.000216734 -0.000049278 20 1 -0.000001534 -0.000057078 -0.000006500 21 1 -0.000011214 0.000014466 0.000009488 22 1 0.000059276 0.000006302 -0.000031941 ------------------------------------------------------------------- Cartesian Forces: Max 0.177414800 RMS 0.055719502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.220499550 RMS 0.035781560 Search for a saddle point. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06132 0.00029 0.00057 0.00141 0.00360 Eigenvalues --- 0.01401 0.01525 0.02100 0.02611 0.03993 Eigenvalues --- 0.04655 0.04690 0.05084 0.05847 0.05999 Eigenvalues --- 0.06015 0.06041 0.06050 0.07947 0.08998 Eigenvalues --- 0.09624 0.10300 0.11329 0.11389 0.11704 Eigenvalues --- 0.13120 0.13792 0.14237 0.14285 0.14856 Eigenvalues --- 0.14890 0.15149 0.16228 0.16426 0.17776 Eigenvalues --- 0.20940 0.21356 0.23751 0.24648 0.25823 Eigenvalues --- 0.25883 0.25994 0.26249 0.26261 0.26761 Eigenvalues --- 0.27655 0.27678 0.28883 0.31225 0.33284 Eigenvalues --- 0.37085 0.37264 0.40032 0.50094 0.50982 Eigenvalues --- 0.83369 0.91768 0.92474 1.60046 1.72397 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.43421 -0.41867 -0.34165 -0.31866 0.26668 A3 D14 D2 D19 A10 1 0.19717 -0.18562 -0.17731 0.15739 0.15568 RFO step: Lambda0=3.035902069D-06 Lambda=-8.57095647D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.07427294 RMS(Int)= 0.00301526 Iteration 2 RMS(Cart)= 0.00318875 RMS(Int)= 0.00038339 Iteration 3 RMS(Cart)= 0.00001298 RMS(Int)= 0.00038330 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15071 -0.00400 0.00000 -0.03219 -0.03219 2.11852 R2 2.37685 0.22050 0.00000 0.13266 0.13266 2.50951 R3 2.89127 -0.00670 0.00000 -0.04512 -0.04512 2.84615 R4 2.03913 -0.00099 0.00000 -0.00259 -0.00259 2.03654 R5 2.82793 0.00886 0.00000 -0.13319 -0.13319 2.69474 R6 2.04209 -0.00097 0.00000 -0.00267 -0.00267 2.03942 R7 2.38735 0.20810 0.00000 0.12977 0.12977 2.51712 R8 2.14469 -0.00501 0.00000 -0.03276 -0.03276 2.11193 R9 2.90534 -0.00566 0.00000 -0.04656 -0.04656 2.85878 R10 2.28044 0.00058 0.00000 0.00270 0.00270 2.28314 R11 2.58416 0.00079 0.00000 0.00572 0.00572 2.58988 R12 2.75276 -0.00015 0.00000 -0.00133 -0.00133 2.75143 R13 2.27569 0.00052 0.00000 0.00294 0.00294 2.27863 R14 2.59475 0.00060 0.00000 0.00422 0.00422 2.59897 R15 2.74712 -0.00008 0.00000 -0.00058 -0.00058 2.74654 R16 2.06900 -0.00004 0.00000 -0.00021 -0.00021 2.06879 R17 2.06874 0.00002 0.00000 0.00019 0.00019 2.06893 R18 2.06922 0.00002 0.00000 0.00022 0.00022 2.06944 R19 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06892 R20 2.06853 0.00000 0.00000 0.00009 0.00009 2.06862 R21 2.07030 -0.00004 0.00000 0.00004 0.00004 2.07035 A1 2.10200 -0.00088 0.00000 -0.00325 -0.00329 2.09871 A2 1.75493 0.00643 0.00000 0.05643 0.05642 1.81136 A3 2.26815 -0.00396 0.00000 -0.03419 -0.03420 2.23396 A4 2.39730 -0.03424 0.00000 -0.08033 -0.08064 2.31665 A5 1.69049 0.06723 0.00000 0.06353 0.06356 1.75405 A6 2.16345 -0.02999 0.00000 0.02104 0.02134 2.18479 A7 2.17360 -0.03085 0.00000 0.01535 0.01562 2.18922 A8 1.68001 0.06786 0.00000 0.06456 0.06460 1.74461 A9 2.39759 -0.03425 0.00000 -0.07646 -0.07671 2.32088 A10 2.23967 -0.00445 0.00000 -0.04674 -0.04735 2.19231 A11 2.08816 0.00006 0.00000 0.00957 0.00952 2.09767 A12 1.80084 0.00631 0.00000 0.05725 0.05743 1.85827 A13 2.20812 0.00030 0.00000 0.00250 0.00249 2.21061 A14 1.91320 0.00042 0.00000 0.00686 0.00685 1.92005 A15 2.15768 -0.00067 0.00000 -0.00859 -0.00860 2.14908 A16 2.03267 0.00027 0.00000 0.00067 0.00067 2.03333 A17 2.26019 0.00045 0.00000 0.00458 0.00458 2.26477 A18 1.87576 0.00024 0.00000 0.00262 0.00262 1.87837 A19 2.14723 -0.00069 0.00000 -0.00719 -0.00719 2.14004 A20 2.04527 -0.00013 0.00000 -0.00181 -0.00181 2.04346 A21 1.89057 0.00007 0.00000 0.00069 0.00069 1.89126 A22 1.79449 -0.00002 0.00000 -0.00034 -0.00034 1.79415 A23 1.92654 0.00001 0.00000 0.00038 0.00038 1.92692 A24 1.95350 -0.00001 0.00000 -0.00005 -0.00005 1.95345 A25 1.93632 -0.00003 0.00000 -0.00037 -0.00037 1.93596 A26 1.95655 -0.00002 0.00000 -0.00025 -0.00025 1.95630 A27 1.78843 0.00008 0.00000 0.00041 0.00041 1.78884 A28 1.92875 -0.00004 0.00000 -0.00021 -0.00021 1.92854 A29 1.88931 0.00003 0.00000 0.00024 0.00024 1.88955 A30 1.95827 -0.00002 0.00000 0.00003 0.00003 1.95830 A31 1.95345 -0.00006 0.00000 -0.00046 -0.00046 1.95299 A32 1.93906 0.00001 0.00000 0.00003 0.00003 1.93909 D1 0.34377 0.00815 0.00000 0.04568 0.04492 0.38869 D2 -2.51775 -0.00610 0.00000 0.01389 0.01460 -2.50315 D3 -2.10472 0.00258 0.00000 -0.01319 -0.01390 -2.11862 D4 1.31695 -0.01167 0.00000 -0.04498 -0.04422 1.27273 D5 0.71823 -0.00115 0.00000 -0.01183 -0.01185 0.70637 D6 -2.32744 -0.00171 0.00000 -0.02027 -0.02032 -2.34777 D7 -3.01818 0.00222 0.00000 0.02772 0.02777 -2.99041 D8 0.21934 0.00167 0.00000 0.01928 0.01930 0.23864 D9 -2.51159 0.00589 0.00000 -0.00882 -0.00868 -2.52027 D10 0.40152 0.01279 0.00000 -0.00851 -0.00701 0.39451 D11 0.85774 -0.00165 0.00000 -0.01094 -0.01244 0.84530 D12 -2.51234 0.00524 0.00000 -0.01063 -0.01076 -2.52310 D13 1.19769 -0.01006 0.00000 -0.03586 -0.03470 1.16300 D14 -2.61326 -0.00395 0.00000 0.02540 0.02546 -2.58780 D15 -2.22301 0.00302 0.00000 -0.00865 -0.00871 -2.23172 D16 0.24922 0.00913 0.00000 0.05262 0.05145 0.30067 D17 0.58270 -0.00069 0.00000 -0.00907 -0.00978 0.57292 D18 -2.55648 -0.00083 0.00000 -0.00878 -0.00949 -2.56597 D19 -3.08244 0.00088 0.00000 0.00657 0.00728 -3.07516 D20 0.06157 0.00075 0.00000 0.00685 0.00756 0.06913 D21 -3.12086 0.00029 0.00000 0.00678 0.00676 -3.11410 D22 0.11331 -0.00030 0.00000 -0.00207 -0.00205 0.11126 D23 -2.90316 0.00003 0.00000 0.00035 0.00035 -2.90281 D24 -0.81351 0.00003 0.00000 0.00051 0.00051 -0.81300 D25 1.31360 0.00004 0.00000 0.00057 0.00057 1.31418 D26 -3.08106 -0.00013 0.00000 -0.00290 -0.00290 -3.08396 D27 0.06275 -0.00025 0.00000 -0.00266 -0.00266 0.06009 D28 1.32720 0.00001 0.00000 0.00008 0.00008 1.32728 D29 -2.88595 0.00002 0.00000 0.00016 0.00016 -2.88579 D30 -0.79597 -0.00001 0.00000 -0.00015 -0.00015 -0.79612 Item Value Threshold Converged? Maximum Force 0.220500 0.000450 NO RMS Force 0.035782 0.000300 NO Maximum Displacement 0.263381 0.001800 NO RMS Displacement 0.074684 0.001200 NO Predicted change in Energy=-4.601516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205647 1.235630 0.898902 2 1 0 1.463728 1.489409 1.959937 3 6 0 1.324315 2.151120 -0.055727 4 1 0 1.906137 3.054874 -0.134039 5 6 0 0.200301 1.824480 -0.870196 6 1 0 0.167261 1.891270 -1.946834 7 6 0 -0.554660 1.187883 0.023678 8 1 0 -1.032313 1.652539 0.920863 9 6 0 1.481937 -0.242009 0.805988 10 8 0 1.229789 -1.076974 1.642030 11 8 0 2.178024 -0.517692 -0.341941 12 6 0 -1.467271 0.063631 -0.414230 13 8 0 -1.324799 -0.746287 -1.296092 14 8 0 -2.579452 0.091214 0.394341 15 6 0 -3.566677 -0.957158 0.197642 16 1 0 -3.183183 -1.880173 0.644261 17 1 0 -4.438632 -0.573494 0.737226 18 1 0 -3.770419 -1.094370 -0.869555 19 6 0 2.490522 -1.917611 -0.591910 20 1 0 3.237398 -1.854713 -1.389948 21 1 0 2.889709 -2.388573 0.312049 22 1 0 1.575851 -2.419064 -0.926898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121073 0.000000 3 C 1.327976 2.126076 0.000000 4 H 2.206196 2.651630 1.077692 0.000000 5 C 2.118295 3.117399 1.425996 2.228379 0.000000 6 H 3.099407 4.135841 2.232170 2.768373 1.079213 7 C 1.966463 2.813166 2.112979 3.092904 1.332004 8 H 2.276567 2.708598 2.599232 3.422550 2.181007 9 C 1.506117 2.080802 2.548424 3.454422 2.953398 10 O 2.429190 2.596558 3.648549 4.547971 3.973608 11 O 2.357827 3.136449 2.816611 3.588923 3.110661 12 C 3.200373 4.032402 3.504153 4.517292 2.467649 13 O 3.892191 4.834867 4.117194 5.122318 3.019298 14 O 3.986382 4.555584 4.436798 5.402127 3.511451 15 C 5.298600 5.864840 5.800638 6.793976 4.802906 16 H 5.388405 5.888877 6.087598 7.131733 5.240801 17 H 5.929330 6.370906 6.423695 7.360724 5.463862 18 H 5.772138 6.486773 6.095231 7.069689 4.928113 19 C 3.717037 4.378814 4.266393 5.027600 4.396112 20 H 4.349377 5.054779 4.635379 5.239620 4.799017 21 H 4.039222 4.448337 4.816070 5.549552 5.136189 22 H 4.102120 4.860303 4.659270 5.540913 4.461280 6 7 8 9 10 6 H 0.000000 7 C 2.213333 0.000000 8 H 3.117636 1.117585 0.000000 9 C 3.722536 2.608510 3.150231 0.000000 10 O 4.776964 3.306493 3.617655 1.208186 0.000000 11 O 3.524478 3.241948 4.075640 1.370503 2.268940 12 C 2.891511 1.512800 2.120446 3.206271 3.578172 13 O 3.099422 2.464938 3.279452 3.542711 3.907408 14 O 4.033080 2.332350 2.260222 4.095775 4.175129 15 C 5.162811 3.701852 3.708985 5.135175 5.010658 16 H 5.671246 4.087447 4.145215 4.947028 4.595105 17 H 5.873116 4.323984 4.073323 5.930240 5.762218 18 H 5.057658 4.043223 4.271806 5.578638 5.595573 19 C 4.662718 4.392742 5.238780 2.403956 2.699371 20 H 4.875269 5.063145 5.989248 3.241079 3.718637 21 H 5.552596 4.973719 5.664229 2.614103 2.498895 22 H 4.647943 4.295666 5.176359 2.784112 2.918964 11 12 13 14 15 11 O 0.000000 12 C 3.692065 0.000000 13 O 3.637641 1.205797 0.000000 14 O 4.852469 1.375316 2.265640 0.000000 15 C 5.786698 2.413276 2.702170 1.453405 0.000000 16 H 5.618852 2.800559 2.916207 2.076853 1.094757 17 H 6.704317 3.249733 3.722928 2.003985 1.094831 18 H 5.999576 2.617781 2.506821 2.102723 1.095101 19 C 1.455993 4.429562 4.052722 5.541905 6.183488 20 H 2.002054 5.173585 4.695856 6.387962 7.044252 21 H 2.105800 5.052135 4.800553 6.005651 6.614149 22 H 2.078462 3.960707 3.368718 5.031273 5.463273 16 17 18 19 20 16 H 0.000000 17 H 1.814443 0.000000 18 H 1.803877 1.816470 0.000000 19 C 5.806932 7.182370 6.320934 0.000000 20 H 6.735170 8.067703 7.068128 1.094826 0.000000 21 H 6.103185 7.561738 6.886833 1.094667 1.817330 22 H 5.040571 6.507645 5.508240 1.095580 1.814840 21 22 21 H 0.000000 22 H 1.806140 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240417 1.220592 0.819815 2 1 0 1.548367 1.469126 1.868720 3 6 0 1.327006 2.136716 -0.137650 4 1 0 1.915124 3.033933 -0.240311 5 6 0 0.164173 1.824685 -0.901796 6 1 0 0.084020 1.894161 -1.975784 7 6 0 -0.557532 1.194833 0.023765 8 1 0 -0.989403 1.662984 0.942088 9 6 0 1.495279 -0.259903 0.712269 10 8 0 1.271000 -1.093729 1.557341 11 8 0 2.136370 -0.541050 -0.465966 12 6 0 -1.501602 0.082020 -0.374914 13 8 0 -1.407846 -0.727575 -1.263571 14 8 0 -2.576303 0.120565 0.482422 15 6 0 -3.583300 -0.916039 0.328159 16 1 0 -3.190954 -1.844331 0.755747 17 1 0 -4.425905 -0.523602 0.906662 18 1 0 -3.835902 -1.048621 -0.729130 19 6 0 2.421306 -1.943907 -0.731894 20 1 0 3.132598 -1.887828 -1.562294 21 1 0 2.854885 -2.421338 0.152620 22 1 0 1.486924 -2.434160 -1.026643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3458654 0.6740041 0.5692128 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.0063612105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.003501 -0.008990 0.003375 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.127674050716 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 0.9968 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 0.022513613 -0.070364805 0.089886796 2 1 -0.005084260 0.003107895 -0.002087005 3 6 -0.003555258 0.070698088 -0.076973932 4 1 0.003664405 -0.001420547 0.002529606 5 6 0.064828455 0.042207680 -0.059780612 6 1 -0.004885474 0.000239443 -0.000457918 7 6 -0.085235363 -0.046490602 0.051390164 8 1 0.008389221 0.000890646 0.000352271 9 6 -0.005806957 0.003877559 -0.003672431 10 8 -0.000641328 -0.001147480 -0.000189216 11 8 0.000410521 -0.000944866 -0.000552324 12 6 0.006584222 0.000350308 -0.000609889 13 8 -0.000365582 -0.000695293 -0.000185233 14 8 -0.000734627 -0.000627170 0.000580629 15 6 0.000048697 0.000161249 -0.000084123 16 1 -0.000033231 0.000000385 -0.000035086 17 1 -0.000012246 0.000009552 -0.000010932 18 1 -0.000008899 -0.000018505 -0.000008556 19 6 -0.000078545 0.000198114 -0.000069021 20 1 -0.000009592 -0.000045214 0.000004669 21 1 -0.000031947 0.000005998 0.000018544 22 1 0.000044174 0.000007565 -0.000046402 ------------------------------------------------------------------- Cartesian Forces: Max 0.089886796 RMS 0.026505362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103885878 RMS 0.016585016 Search for a saddle point. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06154 0.00029 0.00057 0.00141 0.00363 Eigenvalues --- 0.01403 0.01525 0.02407 0.02645 0.04012 Eigenvalues --- 0.04656 0.04900 0.05142 0.05858 0.05999 Eigenvalues --- 0.06015 0.06041 0.06050 0.07932 0.09497 Eigenvalues --- 0.10228 0.10561 0.11338 0.11397 0.11861 Eigenvalues --- 0.13117 0.13794 0.14234 0.14284 0.14856 Eigenvalues --- 0.14872 0.14918 0.16225 0.16499 0.17693 Eigenvalues --- 0.20941 0.21378 0.24614 0.25628 0.25854 Eigenvalues --- 0.25883 0.26132 0.26251 0.26261 0.26803 Eigenvalues --- 0.27655 0.27677 0.30335 0.31794 0.33506 Eigenvalues --- 0.37084 0.37281 0.40023 0.50094 0.50982 Eigenvalues --- 0.80150 0.91627 0.92474 1.35879 1.72018 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.43660 -0.42143 -0.34313 -0.31946 0.25502 A3 D14 D2 D19 A5 1 0.18943 -0.17759 -0.16877 0.16101 0.14543 RFO step: Lambda0=5.620131882D-04 Lambda=-3.03525974D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06469896 RMS(Int)= 0.00192476 Iteration 2 RMS(Cart)= 0.00290487 RMS(Int)= 0.00041963 Iteration 3 RMS(Cart)= 0.00000812 RMS(Int)= 0.00041962 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11852 -0.00244 0.00000 -0.03545 -0.03545 2.08307 R2 2.50951 0.10389 0.00000 0.12323 0.12323 2.63274 R3 2.84615 -0.00276 0.00000 -0.01868 -0.01868 2.82747 R4 2.03654 0.00060 0.00000 -0.00228 -0.00228 2.03426 R5 2.69474 0.01497 0.00000 -0.05761 -0.05761 2.63713 R6 2.03942 0.00062 0.00000 -0.00175 -0.00175 2.03767 R7 2.51712 0.09712 0.00000 0.11955 0.11955 2.63667 R8 2.11193 -0.00293 0.00000 -0.02011 -0.02011 2.09182 R9 2.85878 -0.00259 0.00000 -0.03840 -0.03840 2.82038 R10 2.28314 0.00080 0.00000 0.00327 0.00327 2.28641 R11 2.58988 0.00087 0.00000 0.00445 0.00445 2.59432 R12 2.75143 -0.00016 0.00000 -0.00111 -0.00111 2.75032 R13 2.27863 0.00056 0.00000 0.00265 0.00265 2.28127 R14 2.59897 0.00085 0.00000 0.00454 0.00454 2.60351 R15 2.74654 -0.00009 0.00000 -0.00044 -0.00044 2.74610 R16 2.06879 -0.00003 0.00000 0.00009 0.00009 2.06888 R17 2.06893 0.00001 0.00000 0.00008 0.00008 2.06901 R18 2.06944 0.00001 0.00000 0.00014 0.00014 2.06958 R19 2.06892 -0.00001 0.00000 -0.00019 -0.00019 2.06873 R20 2.06862 0.00000 0.00000 0.00014 0.00014 2.06876 R21 2.07035 -0.00003 0.00000 0.00025 0.00025 2.07059 A1 2.09871 -0.00082 0.00000 0.00591 0.00608 2.10479 A2 1.81136 0.00670 0.00000 0.08609 0.08620 1.89755 A3 2.23396 -0.00367 0.00000 -0.06985 -0.06973 2.16423 A4 2.31665 -0.01646 0.00000 -0.07761 -0.07787 2.23878 A5 1.75405 0.02566 0.00000 0.02639 0.02636 1.78041 A6 2.18479 -0.00795 0.00000 0.05554 0.05575 2.24054 A7 2.18922 -0.00848 0.00000 0.05702 0.05724 2.24646 A8 1.74461 0.02602 0.00000 0.02595 0.02589 1.77051 A9 2.32088 -0.01646 0.00000 -0.07757 -0.07791 2.24297 A10 2.19231 -0.00418 0.00000 -0.07088 -0.07146 2.12086 A11 2.09767 -0.00013 0.00000 0.00496 0.00494 2.10262 A12 1.85827 0.00653 0.00000 0.08239 0.08273 1.94100 A13 2.21061 0.00057 0.00000 0.00287 0.00282 2.21343 A14 1.92005 0.00045 0.00000 0.00823 0.00818 1.92823 A15 2.14908 -0.00096 0.00000 -0.00967 -0.00972 2.13935 A16 2.03333 0.00015 0.00000 -0.00048 -0.00048 2.03285 A17 2.26477 0.00045 0.00000 0.00531 0.00530 2.27007 A18 1.87837 0.00039 0.00000 0.00123 0.00122 1.87960 A19 2.14004 -0.00084 0.00000 -0.00655 -0.00656 2.13348 A20 2.04346 -0.00008 0.00000 -0.00259 -0.00259 2.04087 A21 1.89126 0.00006 0.00000 0.00052 0.00052 1.89179 A22 1.79415 -0.00001 0.00000 -0.00042 -0.00042 1.79373 A23 1.92692 0.00001 0.00000 0.00049 0.00049 1.92740 A24 1.95345 0.00000 0.00000 0.00023 0.00023 1.95368 A25 1.93596 -0.00004 0.00000 -0.00063 -0.00063 1.93532 A26 1.95630 -0.00002 0.00000 -0.00011 -0.00011 1.95619 A27 1.78884 0.00007 0.00000 0.00041 0.00041 1.78926 A28 1.92854 -0.00003 0.00000 -0.00016 -0.00016 1.92837 A29 1.88955 0.00002 0.00000 -0.00008 -0.00008 1.88948 A30 1.95830 0.00000 0.00000 0.00034 0.00034 1.95864 A31 1.95299 -0.00006 0.00000 -0.00022 -0.00022 1.95277 A32 1.93909 0.00000 0.00000 -0.00026 -0.00026 1.93883 D1 0.38869 0.00511 0.00000 0.10486 0.10423 0.49292 D2 -2.50315 -0.00106 0.00000 0.07201 0.07272 -2.43043 D3 -2.11862 -0.00177 0.00000 0.02805 0.02734 -2.09127 D4 1.27273 -0.00794 0.00000 -0.00480 -0.00417 1.26856 D5 0.70637 -0.00157 0.00000 -0.01580 -0.01570 0.69067 D6 -2.34777 -0.00226 0.00000 -0.03343 -0.03338 -2.38114 D7 -2.99041 0.00292 0.00000 0.03799 0.03794 -2.95246 D8 0.23864 0.00223 0.00000 0.02037 0.02027 0.25891 D9 -2.52027 0.00079 0.00000 -0.04832 -0.04844 -2.56871 D10 0.39451 0.00343 0.00000 -0.04062 -0.03915 0.35536 D11 0.84530 -0.00254 0.00000 -0.05240 -0.05387 0.79143 D12 -2.52310 0.00010 0.00000 -0.04470 -0.04458 -2.56768 D13 1.16300 -0.00627 0.00000 0.00223 0.00378 1.16678 D14 -2.58780 0.00049 0.00000 0.06423 0.06428 -2.52352 D15 -2.23172 -0.00091 0.00000 0.04005 0.04001 -2.19171 D16 0.30067 0.00586 0.00000 0.10205 0.10050 0.40117 D17 0.57292 -0.00133 0.00000 -0.01732 -0.01817 0.55475 D18 -2.56597 -0.00144 0.00000 -0.01103 -0.01187 -2.57784 D19 -3.07516 0.00132 0.00000 -0.00970 -0.00887 -3.08403 D20 0.06913 0.00121 0.00000 -0.00342 -0.00257 0.06656 D21 -3.11410 0.00052 0.00000 0.02100 0.02095 -3.09315 D22 0.11126 -0.00023 0.00000 0.00341 0.00346 0.11472 D23 -2.90281 0.00004 0.00000 0.00142 0.00142 -2.90139 D24 -0.81300 0.00006 0.00000 0.00197 0.00197 -0.81103 D25 1.31418 0.00006 0.00000 0.00150 0.00150 1.31567 D26 -3.08396 -0.00019 0.00000 -0.00713 -0.00711 -3.09107 D27 0.06009 -0.00030 0.00000 -0.00141 -0.00143 0.05866 D28 1.32728 0.00000 0.00000 -0.00040 -0.00040 1.32688 D29 -2.88579 0.00002 0.00000 -0.00013 -0.00013 -2.88592 D30 -0.79612 0.00000 0.00000 -0.00026 -0.00026 -0.79638 Item Value Threshold Converged? Maximum Force 0.103886 0.000450 NO RMS Force 0.016585 0.000300 NO Maximum Displacement 0.190190 0.001800 NO RMS Displacement 0.064271 0.001200 NO Predicted change in Energy=-1.668399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224745 1.244386 0.958725 2 1 0 1.437648 1.553606 1.995138 3 6 0 1.354475 2.149729 -0.092220 4 1 0 2.006781 3.003363 -0.160248 5 6 0 0.241136 1.845501 -0.876676 6 1 0 0.137436 1.896001 -1.948780 7 6 0 -0.577052 1.192122 0.045514 8 1 0 -1.019034 1.727135 0.907917 9 6 0 1.479725 -0.224661 0.833859 10 8 0 1.212499 -1.078782 1.648089 11 8 0 2.159840 -0.497146 -0.327145 12 6 0 -1.440011 0.052185 -0.382678 13 8 0 -1.261256 -0.778291 -1.240395 14 8 0 -2.579652 0.076058 0.391117 15 6 0 -3.538858 -0.995617 0.183406 16 1 0 -3.152638 -1.902155 0.660504 17 1 0 -4.435413 -0.618877 0.686404 18 1 0 -3.704812 -1.158064 -0.886862 19 6 0 2.422417 -1.900198 -0.611231 20 1 0 3.166987 -1.844857 -1.411840 21 1 0 2.809070 -2.405660 0.279538 22 1 0 1.489177 -2.361845 -0.952589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102314 0.000000 3 C 1.393184 2.172405 0.000000 4 H 2.226585 2.659210 1.076486 0.000000 5 C 2.167378 3.124766 1.395512 2.229668 0.000000 6 H 3.171818 4.166806 2.234363 2.814169 1.078290 7 C 2.020683 2.826786 2.160273 3.162139 1.395267 8 H 2.295686 2.692108 2.610059 3.453301 2.187879 9 C 1.496230 2.124282 2.551674 3.418505 2.957297 10 O 2.423320 2.664696 3.670438 4.534851 3.983644 11 O 2.358134 3.181218 2.776644 3.507826 3.077565 12 C 3.212729 4.023579 3.506167 4.543049 2.507243 13 O 3.886843 4.815652 4.090679 5.113481 3.045284 14 O 4.020025 4.571075 4.473375 5.468864 3.563014 15 C 5.320775 5.877629 5.823563 6.845733 4.846038 16 H 5.399180 5.898666 6.107244 7.166404 5.284463 17 H 5.965173 6.397289 6.464846 7.439039 5.512393 18 H 5.786060 6.488758 6.096667 7.104065 4.959033 19 C 3.713165 4.437533 4.220401 4.941766 4.342662 20 H 4.351471 5.113478 4.580754 5.139824 4.739804 21 H 4.036609 4.527679 4.796417 5.485856 5.099362 22 H 4.089981 4.901276 4.594854 5.448043 4.389206 6 7 8 9 10 6 H 0.000000 7 C 2.232296 0.000000 8 H 3.086528 1.106944 0.000000 9 C 3.747269 2.618987 3.171559 0.000000 10 O 4.789839 3.305714 3.660705 1.209918 0.000000 11 O 3.528026 3.237759 4.071615 1.372857 2.266562 12 C 2.888021 1.492482 2.155994 3.175131 3.526883 13 O 3.099997 2.450352 3.309241 3.481668 3.814852 14 O 4.021178 2.318501 2.329949 4.094507 4.158610 15 C 5.140312 3.684768 3.779922 5.118949 4.972686 16 H 5.662061 4.072642 4.217253 4.929789 4.550570 17 H 5.846345 4.310151 4.150239 5.930092 5.747630 18 H 5.021738 4.021889 4.331168 5.541800 5.532830 19 C 4.628315 4.357818 5.225796 2.405074 2.691311 20 H 4.843604 5.036363 5.971865 3.242692 3.710803 21 H 5.532388 4.946173 5.668266 2.613654 2.486479 22 H 4.576991 4.230390 5.145130 2.785505 2.913130 11 12 13 14 15 11 O 0.000000 12 C 3.641947 0.000000 13 O 3.552037 1.207197 0.000000 14 O 4.827758 1.377719 2.264931 0.000000 15 C 5.743196 2.413194 2.694794 1.453172 0.000000 16 H 5.583183 2.800138 2.907545 2.077068 1.094806 17 H 6.673789 3.250491 3.716617 2.003492 1.094874 18 H 5.928258 2.616913 2.498036 2.102921 1.095173 19 C 1.455406 4.333865 3.901791 5.470922 6.081655 20 H 2.001807 5.087472 4.558101 6.321742 6.945098 21 H 2.105229 4.953203 4.639620 5.933776 6.503357 22 H 2.077997 3.838291 3.186747 4.929937 5.332748 16 17 18 19 20 16 H 0.000000 17 H 1.814658 0.000000 18 H 1.803583 1.816498 0.000000 19 C 5.718266 7.096159 6.178161 0.000000 20 H 6.650982 7.981362 6.925959 1.094724 0.000000 21 H 5.995050 7.472661 6.734066 1.094743 1.817515 22 H 4.935568 6.389444 5.332066 1.095710 1.814727 21 22 21 H 0.000000 22 H 1.806149 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285613 1.199888 0.870065 2 1 0 1.553854 1.499219 1.896488 3 6 0 1.402996 2.101905 -0.185183 4 1 0 2.082389 2.931418 -0.280862 5 6 0 0.246725 1.839781 -0.921240 6 1 0 0.099062 1.896035 -1.987889 7 6 0 -0.554387 1.214802 0.034998 8 1 0 -0.939246 1.763882 0.915748 9 6 0 1.481427 -0.277210 0.733892 10 8 0 1.218479 -1.122599 1.558560 11 8 0 2.100786 -0.572019 -0.455317 12 6 0 -1.475782 0.107760 -0.356140 13 8 0 -1.364275 -0.727040 -1.221010 14 8 0 -2.579579 0.171536 0.465854 15 6 0 -3.585136 -0.864212 0.299147 16 1 0 -3.212031 -1.785073 0.758936 17 1 0 -4.445011 -0.456117 0.840277 18 1 0 -3.802618 -1.018507 -0.763067 19 6 0 2.299759 -1.983142 -0.750867 20 1 0 3.010840 -1.953361 -1.582671 21 1 0 2.705613 -2.503988 0.122324 22 1 0 1.336576 -2.409955 -1.052014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3397385 0.6843891 0.5755908 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.3041336052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.001186 0.001426 0.011449 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.147308757621 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9963 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 0.001402888 -0.028598787 0.025709132 2 1 -0.004560424 0.001853734 0.000041740 3 6 -0.004398856 0.028426037 -0.027708611 4 1 0.003007264 -0.002322269 -0.000861511 5 6 0.026522873 0.010760220 -0.022496145 6 1 -0.002640221 0.003026062 0.000540340 7 6 -0.021755537 -0.011261286 0.025016510 8 1 0.002237799 -0.000451784 -0.000193889 9 6 -0.002086852 0.001452619 0.000052809 10 8 -0.000560710 -0.000105683 -0.000366226 11 8 0.000326642 0.000033280 -0.000028849 12 6 0.003211840 -0.002066999 0.000229927 13 8 -0.000131620 -0.000250454 -0.000104283 14 8 -0.000249158 -0.000591913 0.000322481 15 6 -0.000023036 0.000121861 -0.000036463 16 1 -0.000020836 0.000009912 -0.000023207 17 1 -0.000008217 -0.000009119 -0.000004376 18 1 -0.000005889 -0.000005985 0.000000340 19 6 -0.000151241 -0.000037436 -0.000067638 20 1 -0.000000599 0.000014254 0.000021358 21 1 -0.000031429 -0.000010472 0.000013945 22 1 -0.000084680 0.000014207 -0.000057384 ------------------------------------------------------------------- Cartesian Forces: Max 0.028598787 RMS 0.009301898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036129993 RMS 0.006042730 Search for a saddle point. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08109 0.00029 0.00057 0.00143 0.00362 Eigenvalues --- 0.01400 0.01525 0.02531 0.03327 0.04172 Eigenvalues --- 0.04648 0.04687 0.05078 0.05691 0.05999 Eigenvalues --- 0.06015 0.06041 0.06050 0.07911 0.09476 Eigenvalues --- 0.10070 0.11027 0.11349 0.11409 0.12426 Eigenvalues --- 0.13122 0.13795 0.14244 0.14283 0.14855 Eigenvalues --- 0.14889 0.14999 0.16220 0.16503 0.17685 Eigenvalues --- 0.20939 0.21364 0.24671 0.25504 0.25846 Eigenvalues --- 0.25883 0.26097 0.26250 0.26262 0.26804 Eigenvalues --- 0.27654 0.27678 0.29655 0.31547 0.33490 Eigenvalues --- 0.37083 0.37285 0.40008 0.50092 0.50981 Eigenvalues --- 0.73958 0.91528 0.92473 1.33405 1.71992 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 0.40434 0.38785 0.33481 0.31642 -0.27845 D2 D14 A3 A5 D19 1 0.20094 0.19749 -0.19584 -0.15721 -0.15032 RFO step: Lambda0=3.260303162D-03 Lambda=-7.07910712D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09530312 RMS(Int)= 0.00216139 Iteration 2 RMS(Cart)= 0.00331032 RMS(Int)= 0.00074219 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.00074219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08307 -0.00032 0.00000 -0.00858 -0.00858 2.07450 R2 2.63274 0.03613 0.00000 0.04070 0.04070 2.67344 R3 2.82747 -0.00174 0.00000 -0.02921 -0.02921 2.79825 R4 2.03426 0.00004 0.00000 -0.00378 -0.00378 2.03048 R5 2.63713 -0.00737 0.00000 0.03068 0.03068 2.66781 R6 2.03767 -0.00014 0.00000 -0.00448 -0.00448 2.03319 R7 2.63667 0.03327 0.00000 0.03720 0.03720 2.67387 R8 2.09182 -0.00126 0.00000 -0.02496 -0.02496 2.06686 R9 2.82038 0.00042 0.00000 -0.00417 -0.00417 2.81621 R10 2.28641 -0.00005 0.00000 0.00183 0.00183 2.28825 R11 2.59432 0.00013 0.00000 0.00487 0.00487 2.59919 R12 2.75032 -0.00001 0.00000 -0.00032 -0.00032 2.74999 R13 2.28127 0.00023 0.00000 0.00219 0.00219 2.28346 R14 2.60351 0.00039 0.00000 0.00023 0.00023 2.60374 R15 2.74610 -0.00004 0.00000 -0.00053 -0.00053 2.74557 R16 2.06888 -0.00003 0.00000 0.00000 0.00000 2.06888 R17 2.06901 0.00000 0.00000 -0.00004 -0.00004 2.06897 R18 2.06958 0.00000 0.00000 -0.00012 -0.00012 2.06946 R19 2.06873 -0.00002 0.00000 -0.00029 -0.00029 2.06843 R20 2.06876 0.00001 0.00000 0.00014 0.00014 2.06890 R21 2.07059 0.00008 0.00000 0.00097 0.00097 2.07156 A1 2.10479 -0.00096 0.00000 -0.01694 -0.02005 2.08473 A2 1.89755 0.00200 0.00000 0.04490 0.04263 1.94019 A3 2.16423 0.00076 0.00000 0.03089 0.02841 2.19264 A4 2.23878 0.00475 0.00000 -0.02518 -0.02565 2.21313 A5 1.78041 -0.01272 0.00000 0.01407 0.01371 1.79412 A6 2.24054 0.00781 0.00000 0.02100 0.02077 2.26131 A7 2.24646 0.00704 0.00000 0.02560 0.02526 2.27172 A8 1.77051 -0.01208 0.00000 0.01073 0.01023 1.78074 A9 2.24297 0.00474 0.00000 -0.02469 -0.02532 2.21764 A10 2.12086 -0.00073 0.00000 0.03811 0.03640 2.15725 A11 2.10262 0.00008 0.00000 -0.01934 -0.02109 2.08153 A12 1.94100 0.00206 0.00000 0.03281 0.03091 1.97192 A13 2.21343 0.00014 0.00000 0.00932 0.00932 2.22275 A14 1.92823 -0.00004 0.00000 -0.00284 -0.00285 1.92539 A15 2.13935 -0.00006 0.00000 -0.00607 -0.00607 2.13328 A16 2.03285 -0.00014 0.00000 -0.00166 -0.00166 2.03120 A17 2.27007 0.00001 0.00000 -0.00189 -0.00191 2.26817 A18 1.87960 0.00043 0.00000 0.00492 0.00491 1.88451 A19 2.13348 -0.00044 0.00000 -0.00296 -0.00297 2.13051 A20 2.04087 0.00009 0.00000 0.00020 0.00020 2.04107 A21 1.89179 0.00003 0.00000 0.00015 0.00015 1.89194 A22 1.79373 0.00002 0.00000 -0.00013 -0.00013 1.79359 A23 1.92740 0.00000 0.00000 0.00016 0.00016 1.92757 A24 1.95368 -0.00001 0.00000 -0.00021 -0.00021 1.95347 A25 1.93532 -0.00002 0.00000 -0.00016 -0.00016 1.93516 A26 1.95619 -0.00001 0.00000 0.00020 0.00020 1.95639 A27 1.78926 -0.00001 0.00000 0.00060 0.00060 1.78986 A28 1.92837 0.00002 0.00000 0.00103 0.00103 1.92940 A29 1.88948 -0.00008 0.00000 -0.00280 -0.00280 1.88668 A30 1.95864 0.00002 0.00000 0.00020 0.00020 1.95883 A31 1.95277 0.00001 0.00000 0.00014 0.00014 1.95291 A32 1.93883 0.00003 0.00000 0.00070 0.00070 1.93953 D1 0.49292 0.00280 0.00000 0.06894 0.06771 0.56064 D2 -2.43043 0.00296 0.00000 0.01949 0.01911 -2.41132 D3 -2.09127 -0.00176 0.00000 -0.07401 -0.07363 -2.16490 D4 1.26856 -0.00160 0.00000 -0.12346 -0.12223 1.14633 D5 0.69067 -0.00100 0.00000 -0.02142 -0.02272 0.66794 D6 -2.38114 -0.00168 0.00000 -0.02783 -0.02916 -2.41030 D7 -2.95246 0.00233 0.00000 0.09049 0.09182 -2.86064 D8 0.25891 0.00165 0.00000 0.08408 0.08539 0.34430 D9 -2.56871 -0.00179 0.00000 0.00747 0.00735 -2.56136 D10 0.35536 -0.00312 0.00000 0.05696 0.05795 0.41332 D11 0.79143 -0.00109 0.00000 -0.03395 -0.03494 0.75649 D12 -2.56768 -0.00243 0.00000 0.01554 0.01566 -2.55202 D13 1.16678 0.00016 0.00000 -0.12694 -0.12674 1.04004 D14 -2.52352 0.00380 0.00000 -0.00727 -0.00639 -2.52991 D15 -2.19171 -0.00075 0.00000 -0.06876 -0.06964 -2.26135 D16 0.40117 0.00288 0.00000 0.05092 0.05071 0.45189 D17 0.55475 -0.00137 0.00000 -0.06552 -0.06549 0.48926 D18 -2.57784 -0.00153 0.00000 -0.07488 -0.07485 -2.65269 D19 -3.08403 0.00118 0.00000 0.04648 0.04644 -3.03759 D20 0.06656 0.00102 0.00000 0.03712 0.03709 0.10365 D21 -3.09315 0.00075 0.00000 0.03076 0.03074 -3.06241 D22 0.11472 0.00010 0.00000 0.02395 0.02397 0.13870 D23 -2.90139 0.00004 0.00000 0.00894 0.00894 -2.89246 D24 -0.81103 0.00007 0.00000 0.00999 0.00999 -0.80104 D25 1.31567 0.00006 0.00000 0.00969 0.00969 1.32536 D26 -3.09107 -0.00010 0.00000 0.00215 0.00215 -3.08892 D27 0.05866 -0.00025 0.00000 -0.00632 -0.00632 0.05234 D28 1.32688 -0.00001 0.00000 -0.00013 -0.00013 1.32675 D29 -2.88592 0.00000 0.00000 -0.00036 -0.00036 -2.88628 D30 -0.79638 0.00000 0.00000 -0.00012 -0.00012 -0.79650 Item Value Threshold Converged? Maximum Force 0.036130 0.000450 NO RMS Force 0.006043 0.000300 NO Maximum Displacement 0.358879 0.001800 NO RMS Displacement 0.094888 0.001200 NO Predicted change in Energy=-2.063881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300275 1.282013 0.973560 2 1 0 1.488680 1.623391 1.999755 3 6 0 1.379890 2.207952 -0.093086 4 1 0 2.027448 3.063059 -0.156184 5 6 0 0.270285 1.859320 -0.893250 6 1 0 0.144903 1.899413 -1.961085 7 6 0 -0.578430 1.220766 0.041637 8 1 0 -0.966395 1.709949 0.939655 9 6 0 1.472518 -0.184141 0.857755 10 8 0 1.154926 -1.027367 1.666678 11 8 0 2.140638 -0.496264 -0.303282 12 6 0 -1.414894 0.069694 -0.401399 13 8 0 -1.223849 -0.734616 -1.282710 14 8 0 -2.539938 0.030969 0.393094 15 6 0 -3.465558 -1.066585 0.170614 16 1 0 -3.039646 -1.972916 0.613059 17 1 0 -4.364520 -0.736224 0.701117 18 1 0 -3.646392 -1.203192 -0.900788 19 6 0 2.292230 -1.912573 -0.601266 20 1 0 3.052847 -1.909963 -1.388372 21 1 0 2.619159 -2.459678 0.288912 22 1 0 1.329033 -2.289074 -0.964867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097776 0.000000 3 C 1.414721 2.175668 0.000000 4 H 2.230970 2.647827 1.074486 0.000000 5 C 2.208877 3.147956 1.411747 2.253857 0.000000 6 H 3.213753 4.191680 2.260489 2.855821 1.075919 7 C 2.098038 2.875635 2.197204 3.197464 1.414950 8 H 2.306961 2.675574 2.611439 3.463360 2.216129 9 C 1.480771 2.138129 2.575808 3.446784 2.947390 10 O 2.415527 2.692368 3.689806 4.562423 3.958381 11 O 2.344953 3.197181 2.817038 3.564159 3.065135 12 C 3.276029 4.075568 3.532424 4.568378 2.506892 13 O 3.940653 4.867503 4.105286 5.124678 3.018712 14 O 4.080354 4.620274 4.510065 5.509654 3.590948 15 C 5.373434 5.926737 5.854101 6.879962 4.863050 16 H 5.436859 5.946603 6.124590 7.185278 5.283053 17 H 6.019751 6.443151 6.503628 7.485103 5.546194 18 H 5.844565 6.540007 6.127953 7.137773 4.971861 19 C 3.697220 4.462516 4.250805 5.002512 4.289603 20 H 4.340385 5.139126 4.629663 5.225005 4.711188 21 H 4.025972 4.569072 4.844428 5.572150 5.056526 22 H 4.063371 4.911400 4.581029 5.457754 4.281968 6 7 8 9 10 6 H 0.000000 7 C 2.234876 0.000000 8 H 3.112101 1.093734 0.000000 9 C 3.748281 2.616524 3.089106 0.000000 10 O 4.769366 3.270991 3.538568 1.210889 0.000000 11 O 3.531365 3.234268 4.008232 1.375432 2.265931 12 C 2.865914 1.490275 2.165644 3.160229 3.476271 13 O 3.044961 2.448260 3.313773 3.486403 3.800417 14 O 4.030089 2.320916 2.365110 4.044995 4.048965 15 C 5.135827 3.685664 3.813972 5.063148 4.856812 16 H 5.635823 4.072310 4.238930 4.859960 4.427032 17 H 5.862491 4.312679 4.193795 5.865181 5.610825 18 H 5.012416 4.021956 4.365319 5.507647 5.447519 19 C 4.581633 4.297887 5.110356 2.405857 2.687122 20 H 4.826540 5.003255 5.888784 3.243607 3.703297 21 H 5.494188 4.881740 5.537639 2.610831 2.468549 22 H 4.465203 4.119519 4.988825 2.788060 2.923568 11 12 13 14 15 11 O 0.000000 12 C 3.601630 0.000000 13 O 3.512245 1.208355 0.000000 14 O 4.761377 1.377840 2.264184 0.000000 15 C 5.655023 2.413204 2.692139 1.452892 0.000000 16 H 5.464021 2.800214 2.902490 2.076932 1.094804 17 H 6.586614 3.250437 3.714753 2.003138 1.094854 18 H 5.860587 2.617100 2.496827 2.102742 1.095109 19 C 1.455235 4.208574 3.770247 5.302448 5.870572 20 H 2.002022 4.985365 4.436522 6.182239 6.755096 21 H 2.105866 4.811220 4.496059 5.729787 6.243276 22 H 2.076190 3.662024 3.005756 4.711220 5.076603 16 17 18 19 20 16 H 0.000000 17 H 1.814512 0.000000 18 H 1.803427 1.816553 0.000000 19 C 5.468741 6.884208 5.988336 0.000000 20 H 6.413124 7.794932 6.754041 1.094568 0.000000 21 H 5.688944 7.204997 6.500099 1.094817 1.817568 22 H 4.655659 6.132161 5.092947 1.096223 1.815107 21 22 21 H 0.000000 22 H 1.807067 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421557 1.158573 0.870481 2 1 0 1.692045 1.475955 1.885970 3 6 0 1.519329 2.082693 -0.196233 4 1 0 2.230362 2.882582 -0.291782 5 6 0 0.343595 1.831554 -0.936237 6 1 0 0.164807 1.889527 -1.995612 7 6 0 -0.503141 1.257534 0.041322 8 1 0 -0.801041 1.770162 0.960410 9 6 0 1.466797 -0.315859 0.741304 10 8 0 1.125131 -1.136257 1.563779 11 8 0 2.043884 -0.672948 -0.455053 12 6 0 -1.453544 0.181771 -0.359161 13 8 0 -1.376507 -0.628989 -1.251830 14 8 0 -2.533735 0.229125 0.494880 15 6 0 -3.556654 -0.787639 0.319604 16 1 0 -3.183207 -1.728887 0.735758 17 1 0 -4.395811 -0.388948 0.898885 18 1 0 -3.805278 -0.901225 -0.740843 19 6 0 2.062876 -2.094691 -0.764882 20 1 0 2.777830 -2.148375 -1.591949 21 1 0 2.391228 -2.673113 0.104737 22 1 0 1.053988 -2.388729 -1.076960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3125952 0.7018901 0.5867809 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.8817600783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 -0.000468 -0.003264 0.022246 Ang= -2.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.149602273693 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9962 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 0.005904774 0.003161445 0.005603198 2 1 -0.000027609 0.000374250 0.000543424 3 6 -0.013216624 -0.001812199 -0.009294663 4 1 0.000539150 -0.000975180 -0.001042132 5 6 0.012467668 0.002085961 0.008935652 6 1 0.000111031 0.001721115 0.000408968 7 6 -0.006215065 -0.003921753 -0.005770529 8 1 0.001854102 0.001038390 0.001538516 9 6 -0.002163233 -0.001996734 -0.001168904 10 8 -0.000162212 0.000091458 0.000026048 11 8 0.000188907 0.000018168 -0.000160201 12 6 0.000635627 0.000163389 0.000260005 13 8 0.000067244 0.000198380 0.000083659 14 8 0.000075211 -0.000155804 0.000102558 15 6 0.000010303 -0.000029544 0.000025787 16 1 -0.000014651 -0.000013895 0.000001795 17 1 -0.000011075 0.000001118 0.000010273 18 1 -0.000001472 0.000004718 -0.000007461 19 6 -0.000029135 0.000035455 -0.000065899 20 1 0.000022573 -0.000027322 0.000030343 21 1 -0.000012300 -0.000002466 -0.000000623 22 1 -0.000023214 0.000041052 -0.000059813 ------------------------------------------------------------------- Cartesian Forces: Max 0.013216624 RMS 0.003235883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010494858 RMS 0.001948981 Search for a saddle point. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08820 0.00029 0.00054 0.00145 0.00336 Eigenvalues --- 0.01355 0.01526 0.02451 0.02791 0.03972 Eigenvalues --- 0.04653 0.05025 0.05521 0.05998 0.06014 Eigenvalues --- 0.06038 0.06050 0.06318 0.07875 0.09136 Eigenvalues --- 0.09996 0.10779 0.11340 0.11401 0.11969 Eigenvalues --- 0.13115 0.13782 0.14231 0.14274 0.14397 Eigenvalues --- 0.14855 0.14893 0.16221 0.16474 0.17796 Eigenvalues --- 0.20937 0.21352 0.24685 0.25115 0.25836 Eigenvalues --- 0.25883 0.26053 0.26250 0.26262 0.26798 Eigenvalues --- 0.27654 0.27678 0.28992 0.31410 0.33413 Eigenvalues --- 0.37082 0.37281 0.40005 0.50092 0.50981 Eigenvalues --- 0.74636 0.91534 0.92473 1.33050 1.71984 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.42063 -0.40044 -0.34622 -0.32861 0.22305 D2 D14 A5 A3 A8 1 -0.19249 -0.17813 0.17755 0.17121 0.17120 RFO step: Lambda0=1.296067365D-04 Lambda=-2.61435453D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12433789 RMS(Int)= 0.00741657 Iteration 2 RMS(Cart)= 0.00881556 RMS(Int)= 0.00007323 Iteration 3 RMS(Cart)= 0.00005803 RMS(Int)= 0.00006417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07450 0.00062 0.00000 -0.00600 -0.00600 2.06850 R2 2.67344 0.00226 0.00000 0.03018 0.03018 2.70362 R3 2.79825 0.00168 0.00000 0.02160 0.02160 2.81985 R4 2.03048 -0.00039 0.00000 0.00255 0.00255 2.03304 R5 2.66781 -0.01049 0.00000 -0.08005 -0.08005 2.58776 R6 2.03319 -0.00035 0.00000 0.00240 0.00240 2.03559 R7 2.67387 0.00090 0.00000 0.02778 0.02778 2.70165 R8 2.06686 0.00107 0.00000 0.01445 0.01445 2.08131 R9 2.81621 -0.00070 0.00000 -0.00867 -0.00867 2.80754 R10 2.28825 0.00000 0.00000 -0.00066 -0.00066 2.28759 R11 2.59919 0.00027 0.00000 -0.00160 -0.00160 2.59759 R12 2.74999 -0.00003 0.00000 0.00007 0.00007 2.75006 R13 2.28346 -0.00018 0.00000 0.00051 0.00051 2.28397 R14 2.60374 0.00003 0.00000 -0.00180 -0.00180 2.60194 R15 2.74557 0.00003 0.00000 0.00067 0.00067 2.74624 R16 2.06888 0.00001 0.00000 0.00038 0.00038 2.06926 R17 2.06897 0.00001 0.00000 0.00010 0.00010 2.06908 R18 2.06946 0.00001 0.00000 -0.00015 -0.00015 2.06931 R19 2.06843 -0.00001 0.00000 -0.00019 -0.00019 2.06825 R20 2.06890 0.00000 0.00000 0.00058 0.00058 2.06948 R21 2.07156 0.00003 0.00000 0.00018 0.00018 2.07174 A1 2.08473 0.00057 0.00000 0.02411 0.02405 2.10878 A2 1.94019 0.00144 0.00000 0.01725 0.01717 1.95735 A3 2.19264 -0.00159 0.00000 -0.03138 -0.03146 2.16118 A4 2.21313 -0.00333 0.00000 -0.00813 -0.00813 2.20500 A5 1.79412 0.00672 0.00000 0.02401 0.02400 1.81813 A6 2.26131 -0.00319 0.00000 -0.01491 -0.01492 2.24639 A7 2.27172 -0.00426 0.00000 -0.02529 -0.02530 2.24642 A8 1.78074 0.00749 0.00000 0.02579 0.02579 1.80653 A9 2.21764 -0.00318 0.00000 -0.00011 -0.00010 2.21754 A10 2.15725 -0.00193 0.00000 -0.02219 -0.02238 2.13487 A11 2.08153 0.00118 0.00000 0.01409 0.01399 2.09552 A12 1.97192 0.00122 0.00000 0.01773 0.01769 1.98960 A13 2.22275 -0.00004 0.00000 0.00367 0.00367 2.22642 A14 1.92539 -0.00022 0.00000 -0.00937 -0.00937 1.91602 A15 2.13328 0.00026 0.00000 0.00587 0.00587 2.13915 A16 2.03120 0.00015 0.00000 0.00322 0.00322 2.03441 A17 2.26817 -0.00024 0.00000 -0.00483 -0.00483 2.26333 A18 1.88451 0.00018 0.00000 0.00140 0.00140 1.88590 A19 2.13051 0.00006 0.00000 0.00343 0.00343 2.13394 A20 2.04107 0.00006 0.00000 -0.00033 -0.00033 2.04074 A21 1.89194 0.00003 0.00000 -0.00108 -0.00108 1.89086 A22 1.79359 0.00000 0.00000 -0.00057 -0.00057 1.79303 A23 1.92757 -0.00001 0.00000 0.00028 0.00028 1.92785 A24 1.95347 -0.00001 0.00000 -0.00071 -0.00072 1.95275 A25 1.93516 0.00000 0.00000 0.00129 0.00129 1.93645 A26 1.95639 0.00000 0.00000 0.00059 0.00059 1.95698 A27 1.78986 0.00004 0.00000 0.00290 0.00290 1.79276 A28 1.92940 0.00001 0.00000 0.00433 0.00433 1.93373 A29 1.88668 -0.00007 0.00000 -0.00725 -0.00725 1.87943 A30 1.95883 -0.00002 0.00000 -0.00176 -0.00177 1.95706 A31 1.95291 -0.00001 0.00000 -0.00009 -0.00008 1.95282 A32 1.93953 0.00004 0.00000 0.00176 0.00177 1.94130 D1 0.56064 -0.00010 0.00000 0.03661 0.03667 0.59731 D2 -2.41132 -0.00107 0.00000 0.03199 0.03202 -2.37931 D3 -2.16490 -0.00172 0.00000 0.00156 0.00153 -2.16337 D4 1.14633 -0.00270 0.00000 -0.00307 -0.00313 1.14320 D5 0.66794 -0.00052 0.00000 0.07842 0.07846 0.74640 D6 -2.41030 -0.00065 0.00000 0.07506 0.07510 -2.33521 D7 -2.86064 0.00088 0.00000 0.11358 0.11355 -2.74709 D8 0.34430 0.00075 0.00000 0.11022 0.11019 0.45448 D9 -2.56136 -0.00138 0.00000 -0.08673 -0.08671 -2.64807 D10 0.41332 -0.00108 0.00000 -0.08294 -0.08299 0.33033 D11 0.75649 -0.00242 0.00000 -0.09265 -0.09260 0.66388 D12 -2.55202 -0.00212 0.00000 -0.08887 -0.08888 -2.64091 D13 1.04004 -0.00136 0.00000 0.00642 0.00654 1.04658 D14 -2.52991 0.00028 0.00000 0.03811 0.03792 -2.49199 D15 -2.26135 -0.00126 0.00000 0.00661 0.00680 -2.25455 D16 0.45189 0.00038 0.00000 0.03830 0.03818 0.49007 D17 0.48926 -0.00042 0.00000 -0.08592 -0.08611 0.40315 D18 -2.65269 -0.00062 0.00000 -0.08773 -0.08792 -2.74061 D19 -3.03759 0.00031 0.00000 -0.06680 -0.06661 -3.10419 D20 0.10365 0.00011 0.00000 -0.06861 -0.06841 0.03523 D21 -3.06241 0.00025 0.00000 0.04113 0.04113 -3.02128 D22 0.13870 0.00014 0.00000 0.03803 0.03803 0.17672 D23 -2.89246 0.00007 0.00000 0.07504 0.07504 -2.81742 D24 -0.80104 0.00007 0.00000 0.07665 0.07666 -0.72438 D25 1.32536 0.00008 0.00000 0.07683 0.07682 1.40218 D26 -3.08892 0.00011 0.00000 0.01567 0.01567 -3.07325 D27 0.05234 -0.00007 0.00000 0.01403 0.01402 0.06637 D28 1.32675 0.00000 0.00000 0.00171 0.00171 1.32846 D29 -2.88628 0.00000 0.00000 0.00013 0.00013 -2.88615 D30 -0.79650 -0.00001 0.00000 0.00064 0.00064 -0.79587 Item Value Threshold Converged? Maximum Force 0.010495 0.000450 NO RMS Force 0.001949 0.000300 NO Maximum Displacement 0.549929 0.001800 NO RMS Displacement 0.126741 0.001200 NO Predicted change in Energy=-1.413869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304374 1.315815 0.979597 2 1 0 1.504097 1.668161 1.996512 3 6 0 1.399241 2.205847 -0.136523 4 1 0 2.092686 3.021262 -0.244483 5 6 0 0.294238 1.915745 -0.891520 6 1 0 0.160828 2.014040 -1.955886 7 6 0 -0.569416 1.240710 0.026269 8 1 0 -0.934539 1.716638 0.949968 9 6 0 1.404172 -0.168924 0.868898 10 8 0 0.978028 -0.996952 1.642315 11 8 0 2.142263 -0.504050 -0.241238 12 6 0 -1.403200 0.101562 -0.436783 13 8 0 -1.247408 -0.634395 -1.382757 14 8 0 -2.469916 -0.024372 0.424651 15 6 0 -3.369042 -1.143659 0.199488 16 1 0 -2.882468 -2.054898 0.562705 17 1 0 -4.241663 -0.877826 0.805040 18 1 0 -3.615474 -1.228670 -0.864061 19 6 0 2.203601 -1.918163 -0.579368 20 1 0 3.076795 -1.970974 -1.237094 21 1 0 2.328149 -2.528271 0.321492 22 1 0 1.277863 -2.174697 -1.107677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094602 0.000000 3 C 1.430692 2.202258 0.000000 4 H 2.242399 2.683166 1.075836 0.000000 5 C 2.209382 3.140985 1.369383 2.207994 0.000000 6 H 3.226806 4.188730 2.209194 2.770464 1.077189 7 C 2.103702 2.892063 2.198545 3.214103 1.429653 8 H 2.274701 2.654157 2.620365 3.506115 2.222749 9 C 1.492201 2.157865 2.578843 3.448326 2.945653 10 O 2.427878 2.739532 3.687764 4.576954 3.920675 11 O 2.346147 3.183282 2.811865 3.525662 3.113434 12 C 3.288084 4.102138 3.517363 4.558820 2.525735 13 O 3.986931 4.928692 4.077354 5.080917 3.020132 14 O 4.043430 4.596542 4.501018 5.526387 3.624487 15 C 5.338389 5.906193 5.836832 6.882888 4.895904 16 H 5.391210 5.929496 6.080780 7.153398 5.288878 17 H 5.966662 6.396516 6.497335 7.511881 5.590773 18 H 5.837669 6.540988 6.121485 7.143451 5.017365 19 C 3.701026 4.470591 4.224992 4.952006 4.294410 20 H 4.342601 5.115945 4.633711 5.184223 4.792561 21 H 4.032149 4.592908 4.846083 5.583287 5.035621 22 H 4.067074 4.945173 4.488545 5.329824 4.212595 6 7 8 9 10 6 H 0.000000 7 C 2.249496 0.000000 8 H 3.119657 1.101382 0.000000 9 C 3.780296 2.567516 3.005243 0.000000 10 O 4.762450 3.164382 3.391287 1.210538 0.000000 11 O 3.634127 3.235575 3.977076 1.374587 2.268516 12 C 2.900245 1.485689 2.179723 3.107942 3.346584 13 O 3.053819 2.441525 3.326687 3.509628 3.772939 14 O 4.091807 2.317550 2.380012 3.902154 3.783772 15 C 5.203526 3.681457 3.830317 4.917499 4.582607 16 H 5.671084 4.061897 4.262498 4.693179 4.145869 17 H 5.947059 4.310461 4.205867 5.690525 5.287758 18 H 5.095851 4.021069 4.376409 5.415077 5.237926 19 C 4.640037 4.246751 5.039699 2.407571 2.699358 20 H 4.989976 5.020543 5.871331 3.237322 3.693852 21 H 5.524158 4.763219 5.390675 2.592279 2.431530 22 H 4.417322 4.045155 4.926572 2.818852 3.006566 11 12 13 14 15 11 O 0.000000 12 C 3.602125 0.000000 13 O 3.579095 1.208623 0.000000 14 O 4.684623 1.376885 2.265696 0.000000 15 C 5.565772 2.412458 2.695215 1.453248 0.000000 16 H 5.319715 2.799559 2.911369 2.076607 1.095006 17 H 6.479885 3.249338 3.716353 2.003039 1.094909 18 H 5.836481 2.616532 2.495986 2.103192 1.095031 19 C 1.455270 4.136258 3.768681 5.141621 5.679862 20 H 2.004232 5.000626 4.528398 6.108737 6.655602 21 H 2.109192 4.627523 4.390426 5.413094 5.864301 22 H 2.070981 3.580440 2.970722 4.584515 4.936138 16 17 18 19 20 16 H 0.000000 17 H 1.814287 0.000000 18 H 1.804331 1.816894 0.000000 19 C 5.214511 6.673853 5.866693 0.000000 20 H 6.225683 7.676269 6.743637 1.094468 0.000000 21 H 5.237632 6.791187 6.198480 1.095122 1.816657 22 H 4.484739 5.983772 4.989896 1.096317 1.815050 21 22 21 H 0.000000 22 H 1.808491 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486636 1.090132 0.915944 2 1 0 1.781344 1.373667 1.931280 3 6 0 1.634240 2.006205 -0.173047 4 1 0 2.417805 2.733672 -0.292384 5 6 0 0.463974 1.885307 -0.873813 6 1 0 0.288941 2.042358 -1.925018 7 6 0 -0.428679 1.285174 0.067951 8 1 0 -0.682960 1.764619 1.026343 9 6 0 1.393843 -0.389873 0.749693 10 8 0 0.908022 -1.189758 1.517524 11 8 0 2.025621 -0.768100 -0.411036 12 6 0 -1.421423 0.277149 -0.385499 13 8 0 -1.408258 -0.433435 -1.363081 14 8 0 -2.449421 0.248783 0.530048 15 6 0 -3.492089 -0.741142 0.318332 16 1 0 -3.105293 -1.719358 0.622503 17 1 0 -4.291983 -0.394591 0.980825 18 1 0 -3.802013 -0.751956 -0.731869 19 6 0 1.891781 -2.164117 -0.799667 20 1 0 2.716217 -2.297400 -1.507058 21 1 0 1.985465 -2.820938 0.071597 22 1 0 0.915078 -2.283008 -1.283225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2931580 0.7254693 0.6035132 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2422772836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999613 -0.015734 0.003701 0.022646 Ang= -3.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.149724754965 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9962 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 0.000581568 -0.005795232 -0.004667431 2 1 -0.001084868 0.000642995 -0.000685665 3 6 0.011107810 0.005729344 0.015032190 4 1 0.002729456 -0.001203024 0.000416692 5 6 -0.013305572 -0.009656364 -0.008149410 6 1 -0.003141598 0.001136249 -0.000405318 7 6 0.001098880 0.004167743 0.000869007 8 1 -0.000415354 0.000085003 -0.003122586 9 6 0.000927820 0.004648910 0.000765075 10 8 0.000294635 0.000445227 -0.000178971 11 8 -0.000640003 -0.000111926 -0.000377408 12 6 0.002062057 0.000468888 0.000860777 13 8 -0.000220102 -0.000413748 -0.000425368 14 8 -0.000183234 -0.000209338 0.000036783 15 6 0.000060899 0.000077847 -0.000018147 16 1 -0.000037993 0.000040207 -0.000024362 17 1 -0.000009818 0.000000106 -0.000015706 18 1 -0.000008655 -0.000006303 -0.000006570 19 6 0.000176548 0.000034504 0.000055931 20 1 0.000050327 -0.000047565 0.000020042 21 1 0.000008916 0.000015845 0.000014587 22 1 -0.000051719 -0.000049366 0.000005856 ------------------------------------------------------------------- Cartesian Forces: Max 0.015032190 RMS 0.003601330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018025620 RMS 0.002352265 Search for a saddle point. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09126 -0.00985 0.00029 0.00097 0.00294 Eigenvalues --- 0.01346 0.01526 0.02412 0.02651 0.04008 Eigenvalues --- 0.04654 0.05059 0.05882 0.05998 0.06014 Eigenvalues --- 0.06035 0.06050 0.06186 0.07879 0.09498 Eigenvalues --- 0.09931 0.10918 0.11339 0.11401 0.11960 Eigenvalues --- 0.13114 0.13787 0.14233 0.14279 0.14452 Eigenvalues --- 0.14855 0.14893 0.16220 0.16472 0.17807 Eigenvalues --- 0.20940 0.21358 0.24714 0.25773 0.25883 Eigenvalues --- 0.25910 0.26250 0.26258 0.26339 0.26805 Eigenvalues --- 0.27655 0.27678 0.30907 0.31434 0.33402 Eigenvalues --- 0.37082 0.37281 0.40016 0.50092 0.50981 Eigenvalues --- 0.74640 0.91534 0.92473 1.33075 1.71983 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.42440 -0.40039 -0.33623 -0.31510 0.24269 D2 A5 A3 A8 D14 1 -0.18331 0.17606 0.16931 0.16880 -0.16858 RFO step: Lambda0=7.224612857D-05 Lambda=-1.03916697D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19702857 RMS(Int)= 0.03268253 Iteration 2 RMS(Cart)= 0.06727093 RMS(Int)= 0.00336851 Iteration 3 RMS(Cart)= 0.00424561 RMS(Int)= 0.00046665 Iteration 4 RMS(Cart)= 0.00002365 RMS(Int)= 0.00046642 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06850 -0.00063 0.00000 0.00603 0.00603 2.07452 R2 2.70362 -0.00382 0.00000 0.00207 0.00207 2.70569 R3 2.81985 -0.00488 0.00000 -0.04084 -0.04084 2.77902 R4 2.03304 0.00081 0.00000 -0.00323 -0.00323 2.02981 R5 2.58776 0.01803 0.00000 0.09979 0.09979 2.68755 R6 2.03559 0.00089 0.00000 -0.00225 -0.00225 2.03334 R7 2.70165 -0.00459 0.00000 -0.00059 -0.00059 2.70106 R8 2.08131 -0.00244 0.00000 -0.02243 -0.02243 2.05888 R9 2.80754 -0.00103 0.00000 -0.00109 -0.00109 2.80645 R10 2.28759 -0.00052 0.00000 0.00064 0.00064 2.28823 R11 2.59759 0.00002 0.00000 0.00514 0.00514 2.60273 R12 2.75006 0.00003 0.00000 -0.00070 -0.00070 2.74936 R13 2.28397 0.00056 0.00000 0.00298 0.00298 2.28695 R14 2.60194 0.00013 0.00000 -0.00195 -0.00195 2.59998 R15 2.74624 -0.00008 0.00000 0.00006 0.00006 2.74630 R16 2.06926 -0.00006 0.00000 0.00019 0.00019 2.06946 R17 2.06908 0.00000 0.00000 -0.00021 -0.00021 2.06887 R18 2.06931 0.00001 0.00000 -0.00004 -0.00004 2.06926 R19 2.06825 0.00003 0.00000 -0.00039 -0.00039 2.06785 R20 2.06948 0.00000 0.00000 0.00249 0.00249 2.07197 R21 2.07174 0.00005 0.00000 -0.00026 -0.00026 2.07148 A1 2.10878 -0.00106 0.00000 -0.03190 -0.03189 2.07690 A2 1.95735 0.00037 0.00000 0.00928 0.00927 1.96662 A3 2.16118 0.00061 0.00000 0.01938 0.01938 2.18056 A4 2.20500 -0.00031 0.00000 -0.00665 -0.00780 2.19720 A5 1.81813 -0.00247 0.00000 -0.02879 -0.02984 1.78829 A6 2.24639 0.00307 0.00000 0.04850 0.04759 2.29398 A7 2.24642 0.00327 0.00000 0.05487 0.05409 2.30051 A8 1.80653 -0.00238 0.00000 -0.03505 -0.03598 1.77055 A9 2.21754 -0.00069 0.00000 -0.00796 -0.00900 2.20854 A10 2.13487 -0.00054 0.00000 -0.00348 -0.00348 2.13139 A11 2.09552 -0.00011 0.00000 -0.01038 -0.01038 2.08515 A12 1.98960 0.00056 0.00000 0.01383 0.01383 2.00343 A13 2.22642 -0.00035 0.00000 0.01800 0.01799 2.24441 A14 1.91602 0.00042 0.00000 -0.01153 -0.01153 1.90449 A15 2.13915 -0.00006 0.00000 -0.00678 -0.00678 2.13237 A16 2.03441 -0.00007 0.00000 0.00392 0.00392 2.03833 A17 2.26333 0.00028 0.00000 -0.00541 -0.00542 2.25792 A18 1.88590 0.00009 0.00000 0.00625 0.00624 1.89215 A19 2.13394 -0.00037 0.00000 -0.00082 -0.00083 2.13311 A20 2.04074 -0.00006 0.00000 -0.00113 -0.00113 2.03961 A21 1.89086 0.00002 0.00000 -0.00221 -0.00221 1.88864 A22 1.79303 0.00001 0.00000 -0.00006 -0.00006 1.79297 A23 1.92785 0.00000 0.00000 0.00065 0.00065 1.92849 A24 1.95275 0.00000 0.00000 -0.00095 -0.00095 1.95180 A25 1.93645 -0.00001 0.00000 0.00149 0.00149 1.93794 A26 1.95698 -0.00002 0.00000 0.00084 0.00084 1.95782 A27 1.79276 0.00007 0.00000 0.00851 0.00849 1.80126 A28 1.93373 -0.00007 0.00000 0.01162 0.01161 1.94535 A29 1.87943 0.00006 0.00000 -0.01671 -0.01669 1.86274 A30 1.95706 -0.00004 0.00000 -0.00505 -0.00510 1.95196 A31 1.95282 0.00002 0.00000 0.00275 0.00277 1.95559 A32 1.94130 -0.00002 0.00000 -0.00073 -0.00070 1.94060 D1 0.59731 0.00185 0.00000 0.08731 0.08647 0.68378 D2 -2.37931 -0.00020 0.00000 0.00447 0.00535 -2.37396 D3 -2.16337 0.00207 0.00000 0.09639 0.09552 -2.06785 D4 1.14320 0.00002 0.00000 0.01356 0.01440 1.15759 D5 0.74640 -0.00008 0.00000 0.18150 0.18150 0.92791 D6 -2.33521 -0.00021 0.00000 0.18773 0.18777 -2.14743 D7 -2.74709 -0.00057 0.00000 0.16479 0.16475 -2.58234 D8 0.45448 -0.00070 0.00000 0.17103 0.17102 0.62551 D9 -2.64807 0.00139 0.00000 -0.03369 -0.03374 -2.68181 D10 0.33033 0.00250 0.00000 0.03895 0.04067 0.37100 D11 0.66388 -0.00027 0.00000 -0.11175 -0.11347 0.55041 D12 -2.64091 0.00084 0.00000 -0.03911 -0.03905 -2.67996 D13 1.04658 0.00082 0.00000 0.04059 0.04150 1.08808 D14 -2.49199 0.00068 0.00000 0.04348 0.04441 -2.44759 D15 -2.25455 0.00241 0.00000 0.11962 0.11869 -2.13586 D16 0.49007 0.00227 0.00000 0.12251 0.12160 0.61166 D17 0.40315 0.00007 0.00000 -0.21990 -0.21989 0.18326 D18 -2.74061 0.00029 0.00000 -0.21273 -0.21272 -2.95333 D19 -3.10419 -0.00028 0.00000 -0.22046 -0.22047 2.95853 D20 0.03523 -0.00006 0.00000 -0.21329 -0.21330 -0.17807 D21 -3.02128 -0.00024 0.00000 0.01114 0.01118 -3.01010 D22 0.17672 -0.00035 0.00000 0.01598 0.01594 0.19267 D23 -2.81742 0.00005 0.00000 0.23604 0.23598 -2.58144 D24 -0.72438 0.00000 0.00000 0.24051 0.24058 -0.48381 D25 1.40218 -0.00004 0.00000 0.23594 0.23594 1.63812 D26 -3.07325 -0.00022 0.00000 0.03096 0.03095 -3.04230 D27 0.06637 -0.00003 0.00000 0.03749 0.03749 0.10386 D28 1.32846 0.00001 0.00000 0.00666 0.00666 1.33512 D29 -2.88615 0.00002 0.00000 0.00458 0.00458 -2.88157 D30 -0.79587 0.00000 0.00000 0.00584 0.00584 -0.79003 Item Value Threshold Converged? Maximum Force 0.018026 0.000450 NO RMS Force 0.002352 0.000300 NO Maximum Displacement 0.882938 0.001800 NO RMS Displacement 0.248256 0.001200 NO Predicted change in Energy=-5.302275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228792 1.258329 0.926416 2 1 0 1.408835 1.587508 1.958099 3 6 0 1.421399 2.190468 -0.143180 4 1 0 2.208223 2.918626 -0.209837 5 6 0 0.279248 1.961602 -0.959112 6 1 0 0.109700 2.104136 -2.012064 7 6 0 -0.616922 1.351236 -0.027798 8 1 0 -0.975262 1.873473 0.858708 9 6 0 1.261238 -0.205022 0.784318 10 8 0 0.640071 -1.038238 1.405713 11 8 0 2.209938 -0.546211 -0.154047 12 6 0 -1.468031 0.216937 -0.468854 13 8 0 -1.421098 -0.424792 -1.493824 14 8 0 -2.400531 -0.033453 0.511309 15 6 0 -3.252711 -1.195872 0.325333 16 1 0 -2.668505 -2.090463 0.565487 17 1 0 -4.054257 -1.026025 1.051463 18 1 0 -3.627886 -1.235675 -0.702627 19 6 0 2.266351 -1.944798 -0.550919 20 1 0 3.327206 -2.099898 -0.769864 21 1 0 1.914884 -2.604001 0.251638 22 1 0 1.642526 -2.043936 -1.446811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097791 0.000000 3 C 1.431788 2.186114 0.000000 4 H 2.237620 2.666617 1.074127 0.000000 5 C 2.225184 3.150561 1.422193 2.279967 0.000000 6 H 3.256136 4.209140 2.284893 2.883611 1.075998 7 C 2.079860 2.846631 2.207345 3.235938 1.429340 8 H 2.289288 2.640900 2.616916 3.516917 2.210437 9 C 1.470592 2.147723 2.573767 3.412082 2.949256 10 O 2.418788 2.791178 3.665254 4.552569 3.836878 11 O 2.320864 3.107360 2.848039 3.465287 3.265704 12 C 3.210005 4.005612 3.514213 4.569580 2.517378 13 O 3.963884 4.896290 4.091896 5.098926 2.978586 14 O 3.874661 4.385429 4.470048 5.520456 3.650150 15 C 5.144732 5.669492 5.790864 6.858374 4.908582 16 H 5.151077 5.664939 5.962876 7.033816 5.237641 17 H 5.757127 6.123555 6.461873 7.507983 5.634500 18 H 5.697469 6.357546 6.127537 7.180615 5.055103 19 C 3.676828 4.416751 4.240356 4.875716 4.401722 20 H 4.307945 4.971810 4.736251 5.172170 5.081501 21 H 3.980407 4.553773 4.835943 5.549633 4.998596 22 H 4.087583 4.983514 4.436049 5.145594 4.259192 6 7 8 9 10 6 H 0.000000 7 C 2.243246 0.000000 8 H 3.077610 1.089510 0.000000 9 C 3.804997 2.570789 3.054113 0.000000 10 O 4.673009 3.056889 3.374400 1.210879 0.000000 11 O 3.858441 3.406960 4.126262 1.377305 2.267029 12 C 2.903834 1.485110 2.179302 3.032721 3.087647 13 O 3.001232 2.439305 3.318916 3.526068 3.609993 14 O 4.151862 2.321478 2.405919 3.675938 3.324878 15 C 5.259210 3.682369 3.859034 4.644155 4.042996 16 H 5.653039 4.050465 4.320398 4.364132 3.572090 17 H 6.043314 4.316416 4.233728 5.385155 4.707691 18 H 5.180590 4.026588 4.375041 5.213135 4.764403 19 C 4.814556 4.410301 5.203296 2.412453 2.700934 20 H 5.437767 5.293121 6.078746 3.205349 3.616759 21 H 5.527169 4.704469 5.363698 2.542853 2.325651 22 H 4.458202 4.318089 5.245410 2.916320 3.186414 11 12 13 14 15 11 O 0.000000 12 C 3.769477 0.000000 13 O 3.872231 1.210199 0.000000 14 O 4.686367 1.375853 2.265611 0.000000 15 C 5.521992 2.410777 2.694197 1.453278 0.000000 16 H 5.167363 2.799124 2.927669 2.075099 1.095109 17 H 6.397156 3.247289 3.711265 2.002942 1.094801 18 H 5.903938 2.613371 2.480612 2.103659 1.095008 19 C 1.454900 4.315720 4.098386 5.153770 5.638151 20 H 2.010339 5.334101 5.086894 6.222425 6.731421 21 H 2.118051 4.463286 4.350215 5.029707 5.356519 22 H 2.058246 3.967809 3.465491 4.921644 5.274756 16 17 18 19 20 16 H 0.000000 17 H 1.813700 0.000000 18 H 1.805322 1.817299 0.000000 19 C 5.061658 6.584971 5.938678 0.000000 20 H 6.142621 7.678309 7.008902 1.094261 0.000000 21 H 4.622735 6.225783 5.788371 1.096438 1.814453 22 H 4.757783 6.303241 5.383711 1.096179 1.816463 21 22 21 H 0.000000 22 H 1.809028 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388578 1.003279 0.983077 2 1 0 1.622451 1.217349 2.034087 3 6 0 1.657564 2.003484 -0.005485 4 1 0 2.515383 2.649448 -0.030522 5 6 0 0.481936 1.968687 -0.805059 6 1 0 0.307861 2.222696 -1.836053 7 6 0 -0.455294 1.372437 0.094440 8 1 0 -0.739156 1.846519 1.033430 9 6 0 1.263643 -0.436688 0.711918 10 8 0 0.570264 -1.254046 1.275284 11 8 0 2.152549 -0.787762 -0.279829 12 6 0 -1.429792 0.376781 -0.419928 13 8 0 -1.470850 -0.170942 -1.498304 14 8 0 -2.364202 0.136428 0.560929 15 6 0 -3.337755 -0.910058 0.298103 16 1 0 -2.846638 -1.878284 0.441654 17 1 0 -4.102579 -0.724701 1.059204 18 1 0 -3.735023 -0.817665 -0.718108 19 6 0 2.053305 -2.142996 -0.799662 20 1 0 3.087395 -2.386453 -1.061948 21 1 0 1.649967 -2.832263 -0.048394 22 1 0 1.405139 -2.095630 -1.682411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2855481 0.7488553 0.6086341 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1280913831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999370 -0.031453 0.016032 -0.003635 Ang= -4.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.147973499482 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9963 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 -0.008404971 0.011893923 -0.002004419 2 1 -0.000701066 -0.000328868 -0.000136298 3 6 -0.026765050 -0.009749058 -0.021351796 4 1 -0.002401838 -0.000154144 -0.001567342 5 6 0.027552312 0.008251855 0.022785409 6 1 0.002532202 0.000151992 0.001597201 7 6 0.008529037 -0.001289893 0.000490665 8 1 -0.001963194 0.001631308 0.002060653 9 6 0.002785615 -0.008946480 -0.000289135 10 8 0.001327477 -0.000617498 0.000496268 11 8 -0.002055469 -0.000870659 -0.001633044 12 6 -0.001827082 -0.001056231 -0.001175184 13 8 0.000264986 0.000476821 0.000849881 14 8 -0.000069925 0.000752252 -0.000238478 15 6 -0.000198241 0.000027510 -0.000162227 16 1 0.000077402 -0.000030844 0.000030876 17 1 0.000021230 0.000049397 0.000004038 18 1 0.000008923 -0.000019743 -0.000008795 19 6 0.001029099 0.000160022 -0.000043165 20 1 0.000036702 -0.000393297 -0.000160535 21 1 0.000108730 0.000172922 0.000068746 22 1 0.000113120 -0.000111287 0.000386679 ------------------------------------------------------------------- Cartesian Forces: Max 0.027552312 RMS 0.006786877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044540305 RMS 0.005207912 Search for a saddle point. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09496 -0.00077 0.00029 0.00141 0.00471 Eigenvalues --- 0.01447 0.01526 0.02418 0.02658 0.04013 Eigenvalues --- 0.04657 0.05057 0.05789 0.05998 0.06014 Eigenvalues --- 0.06033 0.06050 0.06152 0.07755 0.09538 Eigenvalues --- 0.09965 0.10885 0.11339 0.11400 0.11972 Eigenvalues --- 0.13115 0.13789 0.14232 0.14279 0.14447 Eigenvalues --- 0.14854 0.14893 0.16218 0.16470 0.17823 Eigenvalues --- 0.20941 0.21360 0.24719 0.25792 0.25883 Eigenvalues --- 0.25935 0.26250 0.26261 0.26680 0.26850 Eigenvalues --- 0.27656 0.27679 0.31411 0.33367 0.33567 Eigenvalues --- 0.37085 0.37291 0.40084 0.50092 0.50983 Eigenvalues --- 0.74624 0.91540 0.92474 1.33390 1.71983 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 0.41125 0.39334 0.34854 0.33382 -0.23246 D19 D2 A5 D14 A8 1 -0.19311 0.17884 -0.17433 0.17282 -0.16881 RFO step: Lambda0=2.746704784D-03 Lambda=-6.56646811D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10303190 RMS(Int)= 0.03625774 Iteration 2 RMS(Cart)= 0.06540158 RMS(Int)= 0.00531112 Iteration 3 RMS(Cart)= 0.00562810 RMS(Int)= 0.00024157 Iteration 4 RMS(Cart)= 0.00003053 RMS(Int)= 0.00024072 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07452 -0.00034 0.00000 -0.00266 -0.00266 2.07186 R2 2.70569 -0.00233 0.00000 -0.01854 -0.01854 2.68714 R3 2.77902 0.01074 0.00000 0.03310 0.03310 2.81212 R4 2.02981 -0.00177 0.00000 0.00354 0.00354 2.03335 R5 2.68755 -0.04454 0.00000 -0.08593 -0.08593 2.60162 R6 2.03334 -0.00194 0.00000 0.00468 0.00468 2.03802 R7 2.70106 -0.00206 0.00000 -0.01691 -0.01691 2.68415 R8 2.05888 0.00310 0.00000 0.00611 0.00611 2.06499 R9 2.80645 0.00104 0.00000 -0.00168 -0.00168 2.80477 R10 2.28823 0.00000 0.00000 -0.00239 -0.00239 2.28584 R11 2.60273 0.00067 0.00000 -0.00055 -0.00055 2.60218 R12 2.74936 0.00015 0.00000 -0.00149 -0.00149 2.74788 R13 2.28695 -0.00096 0.00000 -0.00127 -0.00127 2.28568 R14 2.59998 -0.00030 0.00000 0.00064 0.00064 2.60063 R15 2.74630 0.00005 0.00000 -0.00038 -0.00038 2.74592 R16 2.06946 0.00007 0.00000 -0.00016 -0.00016 2.06930 R17 2.06887 -0.00001 0.00000 0.00018 0.00018 2.06905 R18 2.06926 0.00001 0.00000 0.00031 0.00031 2.06958 R19 2.06785 0.00012 0.00000 -0.00039 -0.00039 2.06746 R20 2.07197 -0.00009 0.00000 0.00271 0.00271 2.07468 R21 2.07148 -0.00037 0.00000 -0.00229 -0.00229 2.06918 A1 2.07690 0.00023 0.00000 0.00425 0.00403 2.08093 A2 1.96662 -0.00048 0.00000 -0.01799 -0.01828 1.94834 A3 2.18056 -0.00060 0.00000 0.02628 0.02603 2.20659 A4 2.19720 0.00384 0.00000 -0.01121 -0.01131 2.18589 A5 1.78829 -0.00300 0.00000 0.03084 0.03073 1.81902 A6 2.29398 -0.00098 0.00000 -0.01743 -0.01755 2.27643 A7 2.30051 -0.00010 0.00000 -0.02122 -0.02137 2.27914 A8 1.77055 -0.00431 0.00000 0.04269 0.04255 1.81310 A9 2.20854 0.00443 0.00000 -0.01903 -0.01916 2.18938 A10 2.13139 0.00021 0.00000 0.04057 0.04002 2.17141 A11 2.08515 -0.00026 0.00000 0.00084 0.00006 2.08520 A12 2.00343 -0.00055 0.00000 -0.01752 -0.01847 1.98496 A13 2.24441 0.00056 0.00000 -0.00449 -0.00451 2.23990 A14 1.90449 0.00049 0.00000 0.00336 0.00334 1.90782 A15 2.13237 -0.00108 0.00000 0.00047 0.00045 2.13282 A16 2.03833 0.00107 0.00000 0.01393 0.01393 2.05227 A17 2.25792 -0.00008 0.00000 0.00255 0.00255 2.26046 A18 1.89215 -0.00030 0.00000 -0.00229 -0.00229 1.88986 A19 2.13311 0.00038 0.00000 -0.00027 -0.00027 2.13284 A20 2.03961 -0.00011 0.00000 0.00157 0.00157 2.04118 A21 1.88864 -0.00008 0.00000 -0.00226 -0.00226 1.88638 A22 1.79297 -0.00007 0.00000 0.00043 0.00043 1.79340 A23 1.92849 0.00004 0.00000 0.00199 0.00199 1.93048 A24 1.95180 0.00004 0.00000 -0.00058 -0.00058 1.95122 A25 1.93794 0.00002 0.00000 0.00064 0.00064 1.93858 A26 1.95782 0.00003 0.00000 -0.00027 -0.00027 1.95755 A27 1.80126 0.00070 0.00000 0.01442 0.01438 1.81563 A28 1.94535 -0.00044 0.00000 0.01547 0.01544 1.96079 A29 1.86274 0.00016 0.00000 -0.02439 -0.02435 1.83839 A30 1.95196 -0.00017 0.00000 -0.00569 -0.00581 1.94615 A31 1.95559 -0.00013 0.00000 0.00103 0.00108 1.95667 A32 1.94060 -0.00007 0.00000 -0.00035 -0.00030 1.94030 D1 0.68378 -0.00051 0.00000 -0.03833 -0.03815 0.64564 D2 -2.37396 0.00118 0.00000 -0.06260 -0.06252 -2.43648 D3 -2.06785 0.00228 0.00000 -0.07396 -0.07403 -2.14189 D4 1.15759 0.00398 0.00000 -0.09823 -0.09841 1.05918 D5 0.92791 -0.00051 0.00000 -0.16925 -0.16915 0.75876 D6 -2.14743 -0.00005 0.00000 -0.15784 -0.15775 -2.30519 D7 -2.58234 -0.00300 0.00000 -0.13194 -0.13203 -2.71437 D8 0.62551 -0.00255 0.00000 -0.12054 -0.12064 0.50487 D9 -2.68181 -0.00054 0.00000 0.05072 0.05071 -2.63111 D10 0.37100 -0.00008 0.00000 0.08068 0.08060 0.45160 D11 0.55041 0.00096 0.00000 0.02381 0.02390 0.57431 D12 -2.67996 0.00142 0.00000 0.05377 0.05379 -2.62617 D13 1.08808 0.00055 0.00000 -0.14613 -0.14675 0.94133 D14 -2.44759 -0.00137 0.00000 -0.07884 -0.07830 -2.52588 D15 -2.13586 0.00070 0.00000 -0.11876 -0.11930 -2.25515 D16 0.61166 -0.00123 0.00000 -0.05146 -0.05084 0.56082 D17 0.18326 0.00109 0.00000 -0.12779 -0.12726 0.05600 D18 -2.95333 0.00173 0.00000 -0.12553 -0.12500 -3.07833 D19 2.95853 -0.00053 0.00000 -0.05283 -0.05336 2.90516 D20 -0.17807 0.00010 0.00000 -0.05057 -0.05110 -0.22917 D21 -3.01010 -0.00162 0.00000 -0.10319 -0.10321 -3.11331 D22 0.19267 -0.00127 0.00000 -0.09243 -0.09241 0.10025 D23 -2.58144 -0.00012 0.00000 0.37982 0.37968 -2.20176 D24 -0.48381 -0.00013 0.00000 0.38934 0.38947 -0.09433 D25 1.63812 -0.00037 0.00000 0.38235 0.38235 2.02048 D26 -3.04230 -0.00041 0.00000 -0.00561 -0.00561 -3.04791 D27 0.10386 0.00017 0.00000 -0.00356 -0.00356 0.10030 D28 1.33512 0.00003 0.00000 0.04044 0.04044 1.37556 D29 -2.88157 0.00001 0.00000 0.03901 0.03901 -2.84256 D30 -0.79003 0.00003 0.00000 0.03988 0.03988 -0.75014 Item Value Threshold Converged? Maximum Force 0.044540 0.000450 NO RMS Force 0.005208 0.000300 NO Maximum Displacement 0.431697 0.001800 NO RMS Displacement 0.117039 0.001200 NO Predicted change in Energy=-2.457614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293779 1.299583 0.938250 2 1 0 1.517086 1.639114 1.956538 3 6 0 1.389177 2.223603 -0.138366 4 1 0 2.128759 3.000165 -0.226400 5 6 0 0.305971 1.927828 -0.934944 6 1 0 0.168266 2.033096 -1.999397 7 6 0 -0.629839 1.349264 -0.036591 8 1 0 -0.971904 1.821433 0.887605 9 6 0 1.328865 -0.184507 0.834753 10 8 0 0.868515 -1.001041 1.599288 11 8 0 2.079435 -0.546911 -0.261366 12 6 0 -1.508508 0.248984 -0.505884 13 8 0 -1.534926 -0.310921 -1.577688 14 8 0 -2.371379 -0.079524 0.514628 15 6 0 -3.241442 -1.223160 0.298940 16 1 0 -2.655186 -2.132661 0.466836 17 1 0 -4.011780 -1.088755 1.065303 18 1 0 -3.658411 -1.204754 -0.713583 19 6 0 2.202650 -1.965988 -0.553748 20 1 0 3.282495 -2.132210 -0.610843 21 1 0 1.739192 -2.593144 0.219043 22 1 0 1.712394 -2.105563 -1.522827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096384 0.000000 3 C 1.421976 2.178672 0.000000 4 H 2.223866 2.644205 1.076001 0.000000 5 C 2.208916 3.148145 1.376719 2.230358 0.000000 6 H 3.230262 4.198090 2.233910 2.814652 1.078474 7 C 2.157102 2.943783 2.202556 3.220460 1.420392 8 H 2.325557 2.714945 2.605583 3.499218 2.228445 9 C 1.488108 2.149284 2.597997 3.450798 2.939404 10 O 2.431191 2.742023 3.699845 4.575041 3.913701 11 O 2.337921 3.164497 2.857854 3.547591 3.118206 12 C 3.322965 4.141280 3.525730 4.569115 2.508972 13 O 4.114030 5.060451 4.128661 5.119751 2.968841 14 O 3.938881 4.489207 4.457867 5.503167 3.646769 15 C 5.228879 5.795155 5.789131 6.852117 4.902583 16 H 5.253271 5.818363 5.974963 7.050716 5.217375 17 H 5.819731 6.229280 6.449099 7.489591 5.634157 18 H 5.790030 6.480965 6.128838 7.170079 5.057509 19 C 3.703520 4.446155 4.288001 4.977478 4.347931 20 H 4.258155 4.891932 4.772943 5.274483 5.044664 21 H 3.983589 4.580418 4.842654 5.624525 4.881085 22 H 4.222222 5.115343 4.556630 5.284178 4.311829 6 7 8 9 10 6 H 0.000000 7 C 2.226479 0.000000 8 H 3.111201 1.092744 0.000000 9 C 3.781159 2.635947 3.052888 0.000000 10 O 4.758873 3.231887 3.443834 1.209613 0.000000 11 O 3.650994 3.314539 4.029871 1.377015 2.265965 12 C 2.867963 1.484221 2.168490 3.167951 3.412411 13 O 2.927989 2.439339 3.307808 3.746619 4.043015 14 O 4.151299 2.319103 2.389828 3.715550 3.538728 15 C 5.245156 3.681088 3.842769 4.717372 4.316479 16 H 5.604259 4.059467 4.318026 4.450094 3.870334 17 H 6.050713 4.312265 4.212080 5.421560 4.910205 18 H 5.174984 4.019151 4.351889 5.320825 5.087626 19 C 4.713947 4.391052 5.147800 2.421799 2.710462 20 H 5.382962 5.268470 5.998045 3.114476 3.462877 21 H 5.365760 4.606543 5.223553 2.519723 2.279901 22 H 4.442966 4.430663 5.332629 3.065247 3.417558 11 12 13 14 15 11 O 0.000000 12 C 3.683283 0.000000 13 O 3.853829 1.209527 0.000000 14 O 4.542067 1.376193 2.265168 0.000000 15 C 5.392864 2.412054 2.695572 1.453077 0.000000 16 H 5.045941 2.816609 2.958682 2.073211 1.095024 17 H 6.257519 3.244155 3.704758 2.003174 1.094896 18 H 5.793111 2.603570 2.460652 2.105017 1.095173 19 C 1.454115 4.322162 4.213926 5.061810 5.560306 20 H 2.020559 5.351150 5.240174 6.119354 6.649498 21 H 2.129232 4.376159 4.376829 4.827262 5.166232 22 H 2.038480 4.117314 3.710637 4.993322 5.351444 16 17 18 19 20 16 H 0.000000 17 H 1.813353 0.000000 18 H 1.805785 1.817349 0.000000 19 C 4.966683 6.481512 5.912450 0.000000 20 H 6.034687 7.556765 7.003350 1.094054 0.000000 21 H 4.425382 6.004417 5.650800 1.097872 1.811892 22 H 4.799505 6.363841 5.505622 1.094964 1.815942 21 22 21 H 0.000000 22 H 1.809023 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489167 0.997513 0.972079 2 1 0 1.801454 1.191161 2.005052 3 6 0 1.630499 2.025377 -0.000308 4 1 0 2.446179 2.725376 -0.049781 5 6 0 0.481194 1.938994 -0.753295 6 1 0 0.300869 2.181104 -1.788655 7 6 0 -0.465102 1.360851 0.134280 8 1 0 -0.704078 1.755504 1.124851 9 6 0 1.353755 -0.459972 0.703996 10 8 0 0.845937 -1.307268 1.402118 11 8 0 2.001404 -0.768892 -0.471287 12 6 0 -1.483759 0.420435 -0.395688 13 8 0 -1.627906 -0.005224 -1.518627 14 8 0 -2.323539 0.067455 0.635856 15 6 0 -3.325282 -0.946167 0.352107 16 1 0 -2.835748 -1.925249 0.380956 17 1 0 -4.035024 -0.822043 1.176521 18 1 0 -3.789711 -0.766719 -0.623346 19 6 0 1.950854 -2.149409 -0.925233 20 1 0 3.001114 -2.419748 -1.069546 21 1 0 1.461417 -2.810290 -0.197901 22 1 0 1.398402 -2.123394 -1.870255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2397321 0.7341864 0.6061439 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1956376515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 -0.014381 -0.020652 0.000280 Ang= -2.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.149812311754 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9962 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 0.006614218 0.004730489 0.002164868 2 1 0.000759453 -0.000476629 0.000150292 3 6 0.017536885 -0.007730701 0.014684648 4 1 -0.000885845 0.001620690 0.000389297 5 6 -0.024004307 -0.001294088 -0.004925131 6 1 0.001031475 -0.001118661 -0.000873618 7 6 -0.000965043 -0.003556368 -0.009711978 8 1 0.002802338 0.000572554 0.000878516 9 6 -0.001019157 0.004679141 -0.001789666 10 8 -0.000099450 0.000473200 0.000540810 11 8 -0.001760941 0.000774005 -0.000093059 12 6 -0.000995078 0.001920337 -0.001666152 13 8 0.000276535 -0.000824823 -0.000072553 14 8 -0.000162671 -0.000162574 0.000347839 15 6 0.000034896 0.000053064 0.000019614 16 1 -0.000114519 0.000032310 -0.000027589 17 1 -0.000052315 0.000006779 -0.000010107 18 1 -0.000013284 0.000002003 -0.000021495 19 6 0.000858330 0.000062083 0.000387832 20 1 0.000224861 -0.001006608 -0.000272064 21 1 0.000161886 0.001079936 0.000044653 22 1 -0.000228266 0.000163859 -0.000144957 ------------------------------------------------------------------- Cartesian Forces: Max 0.024004307 RMS 0.004642238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027669790 RMS 0.004311806 Search for a saddle point. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10825 -0.00055 0.00029 0.00147 0.00452 Eigenvalues --- 0.01430 0.01527 0.02420 0.02659 0.04028 Eigenvalues --- 0.04657 0.05069 0.05806 0.05997 0.06014 Eigenvalues --- 0.06038 0.06050 0.06387 0.07715 0.09492 Eigenvalues --- 0.09904 0.10860 0.11338 0.11398 0.11988 Eigenvalues --- 0.13114 0.13789 0.14227 0.14277 0.14433 Eigenvalues --- 0.14848 0.14893 0.16210 0.16467 0.17833 Eigenvalues --- 0.20941 0.21362 0.24721 0.25790 0.25883 Eigenvalues --- 0.25935 0.26249 0.26261 0.26724 0.26881 Eigenvalues --- 0.27656 0.27678 0.31414 0.33381 0.34518 Eigenvalues --- 0.37085 0.37295 0.40129 0.50092 0.50985 Eigenvalues --- 0.74699 0.91540 0.92474 1.33491 1.71983 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.40407 -0.39642 -0.34613 -0.34214 0.24004 D2 A5 D14 A8 D19 1 -0.17837 0.17670 -0.17329 0.17210 0.15803 RFO step: Lambda0=3.101938217D-03 Lambda=-4.33465160D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07820706 RMS(Int)= 0.03588056 Iteration 2 RMS(Cart)= 0.06620881 RMS(Int)= 0.00548564 Iteration 3 RMS(Cart)= 0.00561589 RMS(Int)= 0.00092991 Iteration 4 RMS(Cart)= 0.00002672 RMS(Int)= 0.00092972 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07186 0.00015 0.00000 -0.00401 -0.00401 2.06785 R2 2.68714 -0.00643 0.00000 -0.00212 -0.00212 2.68503 R3 2.81212 -0.00616 0.00000 -0.01489 -0.01489 2.79723 R4 2.03335 0.00053 0.00000 -0.00168 -0.00168 2.03167 R5 2.60162 0.02767 0.00000 0.03999 0.03999 2.64161 R6 2.03802 0.00062 0.00000 -0.00290 -0.00290 2.03512 R7 2.68415 -0.00623 0.00000 -0.00196 -0.00196 2.68219 R8 2.06499 0.00011 0.00000 0.01823 0.01823 2.08322 R9 2.80477 0.00030 0.00000 -0.00386 -0.00386 2.80091 R10 2.28584 0.00006 0.00000 0.00276 0.00276 2.28860 R11 2.60218 -0.00063 0.00000 -0.00396 -0.00396 2.59822 R12 2.74788 -0.00021 0.00000 0.00173 0.00173 2.74961 R13 2.28568 0.00044 0.00000 -0.00125 -0.00125 2.28443 R14 2.60063 0.00044 0.00000 0.00317 0.00317 2.60380 R15 2.74592 0.00002 0.00000 -0.00046 -0.00046 2.74546 R16 2.06930 -0.00009 0.00000 -0.00071 -0.00071 2.06859 R17 2.06905 0.00003 0.00000 0.00033 0.00033 2.06938 R18 2.06958 0.00002 0.00000 0.00055 0.00055 2.07013 R19 2.06746 0.00039 0.00000 -0.00096 -0.00096 2.06651 R20 2.07468 -0.00065 0.00000 0.00061 0.00061 2.07529 R21 2.06918 0.00021 0.00000 0.00129 0.00129 2.07047 A1 2.08093 0.00153 0.00000 0.02274 0.02182 2.10276 A2 1.94834 0.00140 0.00000 0.02082 0.01999 1.96833 A3 2.20659 -0.00295 0.00000 -0.06386 -0.06468 2.14191 A4 2.18589 -0.00694 0.00000 0.04504 0.04343 2.22932 A5 1.81902 0.01461 0.00000 -0.00685 -0.00811 1.81091 A6 2.27643 -0.00773 0.00000 -0.04345 -0.04436 2.23207 A7 2.27914 -0.00703 0.00000 -0.03671 -0.03747 2.24167 A8 1.81310 0.01316 0.00000 -0.01777 -0.01882 1.79427 A9 2.18938 -0.00618 0.00000 0.05004 0.04868 2.23806 A10 2.17141 -0.00208 0.00000 -0.07654 -0.07765 2.09376 A11 2.08520 -0.00003 0.00000 0.02118 0.01940 2.10460 A12 1.98496 0.00197 0.00000 0.02479 0.02231 2.00726 A13 2.23990 -0.00064 0.00000 -0.01512 -0.01520 2.22470 A14 1.90782 -0.00035 0.00000 0.01409 0.01401 1.92184 A15 2.13282 0.00101 0.00000 0.00260 0.00252 2.13535 A16 2.05227 -0.00109 0.00000 0.00033 0.00033 2.05260 A17 2.26046 0.00039 0.00000 0.01005 0.01004 2.27050 A18 1.88986 -0.00023 0.00000 -0.00878 -0.00878 1.88108 A19 2.13284 -0.00017 0.00000 -0.00131 -0.00132 2.13152 A20 2.04118 0.00008 0.00000 0.00125 0.00125 2.04243 A21 1.88638 0.00014 0.00000 -0.00148 -0.00148 1.88490 A22 1.79340 0.00001 0.00000 0.00119 0.00119 1.79459 A23 1.93048 -0.00004 0.00000 0.00232 0.00232 1.93280 A24 1.95122 -0.00002 0.00000 -0.00020 -0.00020 1.95103 A25 1.93858 -0.00004 0.00000 -0.00025 -0.00025 1.93834 A26 1.95755 -0.00004 0.00000 -0.00142 -0.00142 1.95612 A27 1.81563 0.00193 0.00000 0.03129 0.03129 1.84692 A28 1.96079 -0.00168 0.00000 0.00251 0.00242 1.96320 A29 1.83839 -0.00032 0.00000 -0.03196 -0.03194 1.80645 A30 1.94615 -0.00010 0.00000 -0.00631 -0.00644 1.93971 A31 1.95667 -0.00015 0.00000 0.00005 0.00021 1.95688 A32 1.94030 0.00035 0.00000 0.00463 0.00455 1.94484 D1 0.64564 -0.00220 0.00000 -0.00291 -0.00439 0.64125 D2 -2.43648 -0.00111 0.00000 0.08407 0.08550 -2.35098 D3 -2.14189 -0.00246 0.00000 0.06532 0.06389 -2.07800 D4 1.05918 -0.00137 0.00000 0.15230 0.15378 1.21296 D5 0.75876 -0.00059 0.00000 -0.07988 -0.08010 0.67865 D6 -2.30519 -0.00102 0.00000 -0.10331 -0.10345 -2.40863 D7 -2.71437 -0.00025 0.00000 -0.14188 -0.14175 -2.85613 D8 0.50487 -0.00067 0.00000 -0.16532 -0.16509 0.33977 D9 -2.63111 -0.00164 0.00000 -0.08981 -0.08966 -2.72077 D10 0.45160 -0.00257 0.00000 -0.17104 -0.16811 0.28349 D11 0.57431 -0.00058 0.00000 -0.00085 -0.00379 0.57051 D12 -2.62617 -0.00151 0.00000 -0.08209 -0.08224 -2.70841 D13 0.94133 -0.00125 0.00000 0.15469 0.15442 1.09575 D14 -2.52588 -0.00141 0.00000 0.04374 0.04667 -2.47922 D15 -2.25515 -0.00220 0.00000 0.07529 0.07237 -2.18278 D16 0.56082 -0.00237 0.00000 -0.03565 -0.03538 0.52544 D17 0.05600 0.00089 0.00000 0.06060 0.06192 0.11792 D18 -3.07833 0.00073 0.00000 0.06760 0.06894 -3.00939 D19 2.90516 0.00005 0.00000 -0.05739 -0.05874 2.84643 D20 -0.22917 -0.00011 0.00000 -0.05040 -0.05172 -0.28089 D21 -3.11331 -0.00018 0.00000 -0.01941 -0.01930 -3.13261 D22 0.10025 -0.00049 0.00000 -0.04014 -0.04025 0.06000 D23 -2.20176 -0.00007 0.00000 0.38251 0.38226 -1.81950 D24 -0.09433 0.00011 0.00000 0.39585 0.39589 0.30155 D25 2.02048 -0.00062 0.00000 0.38228 0.38249 2.40296 D26 -3.04791 -0.00019 0.00000 -0.02978 -0.02976 -3.07767 D27 0.10030 -0.00034 0.00000 -0.02346 -0.02349 0.07681 D28 1.37556 0.00002 0.00000 0.05297 0.05297 1.42853 D29 -2.84256 0.00006 0.00000 0.05268 0.05268 -2.78987 D30 -0.75014 0.00000 0.00000 0.05279 0.05280 -0.69735 Item Value Threshold Converged? Maximum Force 0.027670 0.000450 NO RMS Force 0.004312 0.000300 NO Maximum Displacement 0.518465 0.001800 NO RMS Displacement 0.125927 0.001200 NO Predicted change in Energy=-1.247716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250107 1.310789 0.955005 2 1 0 1.437878 1.668448 1.971975 3 6 0 1.427968 2.176298 -0.157690 4 1 0 2.181395 2.931801 -0.289716 5 6 0 0.288458 1.954936 -0.936527 6 1 0 0.160007 2.110409 -1.994412 7 6 0 -0.589123 1.302488 -0.031687 8 1 0 -0.936754 1.827336 0.873273 9 6 0 1.327011 -0.163158 0.842565 10 8 0 0.931466 -0.984445 1.639896 11 8 0 1.995816 -0.515469 -0.305904 12 6 0 -1.467786 0.202133 -0.494318 13 8 0 -1.513526 -0.360559 -1.563262 14 8 0 -2.319505 -0.119291 0.539989 15 6 0 -3.220910 -1.238988 0.329099 16 1 0 -2.666570 -2.161621 0.528383 17 1 0 -4.002932 -1.065384 1.075746 18 1 0 -3.617468 -1.230798 -0.692038 19 6 0 2.155420 -1.934576 -0.584799 20 1 0 3.196396 -2.170012 -0.346504 21 1 0 1.464832 -2.557598 -0.000879 22 1 0 1.951030 -2.008811 -1.658649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094260 0.000000 3 C 1.420855 2.189403 0.000000 4 H 2.245953 2.695204 1.075114 0.000000 5 C 2.217563 3.140482 1.397880 2.226171 0.000000 6 H 3.244499 4.190527 2.232849 2.768878 1.076937 7 C 2.087198 2.873555 2.201834 3.224439 1.419356 8 H 2.248524 2.621311 2.603184 3.506456 2.189246 9 C 1.480229 2.154678 2.546322 3.404527 2.954671 10 O 2.416342 2.721133 3.669894 4.541223 3.961234 11 O 2.341195 3.204609 2.755000 3.452300 3.068495 12 C 3.273621 4.083572 3.520799 4.561739 2.520369 13 O 4.095454 5.032450 4.130818 5.110186 3.000244 14 O 3.867752 4.400514 4.449723 5.500516 3.644721 15 C 5.184893 5.732062 5.789059 6.852979 4.911072 16 H 5.251666 5.796540 6.004454 7.079194 5.274864 17 H 5.766732 6.154630 6.443953 7.489184 5.620285 18 H 5.732862 6.407739 6.111485 7.149539 5.046280 19 C 3.704454 4.475906 4.196533 4.875384 4.328691 20 H 4.194990 4.816794 4.696104 5.202110 5.081282 21 H 3.990519 4.663941 4.736636 5.543500 4.756286 22 H 4.282783 5.192975 4.476785 5.131929 4.358543 6 7 8 9 10 6 H 0.000000 7 C 2.250827 0.000000 8 H 3.083282 1.102390 0.000000 9 C 3.818304 2.565931 3.014572 0.000000 10 O 4.835439 3.215034 3.461802 1.211076 0.000000 11 O 3.621670 3.172077 3.934357 1.374920 2.266918 12 C 2.922586 1.482180 2.189425 3.119548 3.423338 13 O 3.015342 2.442534 3.325095 3.727683 4.077676 14 O 4.188405 2.311384 2.410900 3.659311 3.539364 15 C 5.296014 3.676354 3.862103 4.701558 4.361789 16 H 5.710015 4.077930 4.361535 4.476746 3.945512 17 H 6.069727 4.299688 4.220222 5.410793 4.967202 18 H 5.208566 4.003059 4.357592 5.286089 5.117754 19 C 4.725525 4.279840 5.083256 2.421063 2.711103 20 H 5.500660 5.146603 5.877889 2.989305 3.237478 21 H 5.240900 4.372636 5.075373 2.542388 2.334831 22 H 4.504273 4.479295 5.428254 3.170474 3.601283 11 12 13 14 15 11 O 0.000000 12 C 3.542173 0.000000 13 O 3.731009 1.208866 0.000000 14 O 4.415257 1.377872 2.265277 0.000000 15 C 5.304804 2.414186 2.695892 1.452834 0.000000 16 H 5.014349 2.840833 2.991373 2.071642 1.094649 17 H 6.180319 3.240164 3.695711 2.004009 1.095069 18 H 5.671839 2.591046 2.437811 2.106667 1.095466 19 C 1.455032 4.207295 4.110484 4.958363 5.497633 20 H 2.044640 5.234836 5.190181 5.951176 6.519591 21 H 2.131965 4.057074 4.017292 4.534213 4.878914 22 H 2.015439 4.234647 3.837835 5.161566 5.593990 16 17 18 19 20 16 H 0.000000 17 H 1.813065 0.000000 18 H 1.805565 1.816866 0.000000 19 C 4.954019 6.437251 5.816618 0.000000 20 H 5.927889 7.421140 6.886963 1.093547 0.000000 21 H 4.183945 5.769078 5.297913 1.098194 1.807759 22 H 5.111622 6.619413 5.705069 1.095646 1.816218 21 22 21 H 0.000000 22 H 1.812665 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472197 0.965658 1.000148 2 1 0 1.754125 1.167018 2.038115 3 6 0 1.723300 1.928051 -0.014533 4 1 0 2.570909 2.583273 -0.104597 5 6 0 0.530549 1.962322 -0.742708 6 1 0 0.379201 2.262188 -1.765923 7 6 0 -0.390879 1.330931 0.133014 8 1 0 -0.619185 1.783903 1.111767 9 6 0 1.331443 -0.479947 0.714678 10 8 0 0.857563 -1.330385 1.435024 11 8 0 1.891319 -0.777677 -0.505280 12 6 0 -1.438109 0.426689 -0.398504 13 8 0 -1.611381 0.010634 -1.520213 14 8 0 -2.280683 0.101283 0.642030 15 6 0 -3.342064 -0.849638 0.359281 16 1 0 -2.917818 -1.857075 0.417103 17 1 0 -4.057290 -0.662858 1.167206 18 1 0 -3.778015 -0.662193 -0.628068 19 6 0 1.832858 -2.160381 -0.954534 20 1 0 2.838688 -2.563996 -0.808771 21 1 0 1.086361 -2.749292 -0.405028 22 1 0 1.572719 -2.073915 -2.015332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2462639 0.7455546 0.6212767 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7060611027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.001622 -0.001187 0.013879 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.149177170985 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9962 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 -0.000057751 -0.006296538 -0.002115720 2 1 -0.001354454 0.000226394 0.000607763 3 6 -0.013061538 0.009432518 -0.011953378 4 1 0.001276265 -0.000854312 0.001680068 5 6 0.019223713 0.000202739 0.000705180 6 1 -0.002045168 -0.000653979 0.000218336 7 6 -0.002350830 0.006038022 0.008550815 8 1 -0.002665012 -0.002592776 -0.001041885 9 6 0.000091011 -0.004147802 0.003390406 10 8 0.000531031 -0.000679999 -0.000240079 11 8 -0.000157856 -0.001208990 -0.000865461 12 6 -0.000413905 -0.000925553 0.000912317 13 8 0.000553531 0.000214255 0.000209192 14 8 -0.000235511 -0.000055902 -0.000372467 15 6 -0.000105362 0.000082887 0.000084541 16 1 0.000053005 -0.000013851 0.000004294 17 1 -0.000012439 -0.000044362 -0.000017041 18 1 0.000015325 0.000000838 0.000018423 19 6 0.000405478 0.000261286 0.000323561 20 1 0.000215548 -0.000815363 -0.000057877 21 1 0.000244573 0.001925380 0.000017535 22 1 -0.000149655 -0.000094892 -0.000058523 ------------------------------------------------------------------- Cartesian Forces: Max 0.019223713 RMS 0.003888336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015318623 RMS 0.002679302 Search for a saddle point. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11337 -0.00230 0.00029 0.00142 0.00483 Eigenvalues --- 0.01444 0.01527 0.02439 0.02683 0.04048 Eigenvalues --- 0.04659 0.05075 0.05908 0.05995 0.06014 Eigenvalues --- 0.06040 0.06050 0.07262 0.07945 0.09584 Eigenvalues --- 0.09994 0.10922 0.11338 0.11394 0.12053 Eigenvalues --- 0.13116 0.13791 0.14220 0.14277 0.14472 Eigenvalues --- 0.14840 0.14893 0.16229 0.16478 0.17827 Eigenvalues --- 0.20942 0.21363 0.24720 0.25791 0.25883 Eigenvalues --- 0.25941 0.26249 0.26262 0.26739 0.26901 Eigenvalues --- 0.27656 0.27679 0.31444 0.33408 0.35086 Eigenvalues --- 0.37085 0.37307 0.40156 0.50093 0.50984 Eigenvalues --- 0.74909 0.91540 0.92474 1.33502 1.71984 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 0.40984 0.39715 0.34714 0.33889 -0.24340 D2 D14 A5 A8 D19 1 0.18279 0.17869 -0.17843 -0.17356 -0.16291 RFO step: Lambda0=6.753080013D-04 Lambda=-3.50224338D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08757450 RMS(Int)= 0.04240698 Iteration 2 RMS(Cart)= 0.07300068 RMS(Int)= 0.00832950 Iteration 3 RMS(Cart)= 0.01198807 RMS(Int)= 0.00054938 Iteration 4 RMS(Cart)= 0.00021061 RMS(Int)= 0.00052765 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00052765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06785 0.00041 0.00000 0.00920 0.00920 2.07705 R2 2.68503 0.00741 0.00000 0.00430 0.00430 2.68933 R3 2.79723 0.00461 0.00000 0.00018 0.00018 2.79741 R4 2.03167 0.00009 0.00000 0.00417 0.00417 2.03584 R5 2.64161 -0.01532 0.00000 -0.03521 -0.03521 2.60640 R6 2.03512 -0.00006 0.00000 0.00358 0.00358 2.03869 R7 2.68219 0.00727 0.00000 0.00414 0.00414 2.68633 R8 2.08322 -0.00125 0.00000 -0.02176 -0.02176 2.06146 R9 2.80091 0.00037 0.00000 0.01508 0.01508 2.81599 R10 2.28860 0.00013 0.00000 -0.00039 -0.00039 2.28821 R11 2.59822 0.00079 0.00000 0.00485 0.00485 2.60307 R12 2.74961 -0.00121 0.00000 -0.00091 -0.00091 2.74870 R13 2.28443 -0.00031 0.00000 0.00005 0.00005 2.28448 R14 2.60380 -0.00003 0.00000 -0.00164 -0.00164 2.60216 R15 2.74546 0.00000 0.00000 -0.00026 -0.00026 2.74520 R16 2.06859 0.00004 0.00000 -0.00030 -0.00030 2.06829 R17 2.06938 -0.00001 0.00000 -0.00009 -0.00009 2.06929 R18 2.07013 -0.00002 0.00000 0.00047 0.00047 2.07060 R19 2.06651 0.00037 0.00000 -0.00120 -0.00120 2.06530 R20 2.07529 -0.00124 0.00000 -0.00201 -0.00201 2.07327 R21 2.07047 0.00009 0.00000 0.00081 0.00081 2.07128 A1 2.10276 -0.00186 0.00000 -0.02232 -0.02260 2.08015 A2 1.96833 -0.00262 0.00000 -0.01894 -0.01918 1.94915 A3 2.14191 0.00473 0.00000 0.05499 0.05474 2.19666 A4 2.22932 0.00084 0.00000 -0.05233 -0.05310 2.17622 A5 1.81091 -0.00474 0.00000 0.00953 0.00891 1.81982 A6 2.23207 0.00420 0.00000 0.05166 0.05123 2.28330 A7 2.24167 0.00344 0.00000 0.04516 0.04481 2.28647 A8 1.79427 -0.00331 0.00000 0.01012 0.00962 1.80389 A9 2.23806 0.00016 0.00000 -0.04796 -0.04858 2.18948 A10 2.09376 0.00392 0.00000 0.05929 0.05932 2.15308 A11 2.10460 -0.00157 0.00000 -0.02755 -0.02761 2.07700 A12 2.00726 -0.00241 0.00000 -0.02196 -0.02208 1.98518 A13 2.22470 0.00071 0.00000 -0.00007 -0.00008 2.22462 A14 1.92184 0.00044 0.00000 0.00057 0.00057 1.92241 A15 2.13535 -0.00116 0.00000 -0.00077 -0.00077 2.13457 A16 2.05260 -0.00232 0.00000 -0.00980 -0.00980 2.04280 A17 2.27050 -0.00091 0.00000 -0.00890 -0.00890 2.26161 A18 1.88108 0.00077 0.00000 0.00749 0.00749 1.88856 A19 2.13152 0.00015 0.00000 0.00145 0.00145 2.13296 A20 2.04243 0.00017 0.00000 0.00284 0.00284 2.04527 A21 1.88490 -0.00007 0.00000 -0.00357 -0.00357 1.88132 A22 1.79459 0.00009 0.00000 0.00232 0.00231 1.79690 A23 1.93280 -0.00001 0.00000 0.00238 0.00238 1.93518 A24 1.95103 0.00000 0.00000 0.00037 0.00037 1.95140 A25 1.93834 0.00000 0.00000 -0.00040 -0.00039 1.93794 A26 1.95612 -0.00001 0.00000 -0.00097 -0.00097 1.95515 A27 1.84692 0.00171 0.00000 0.04262 0.04269 1.88962 A28 1.96320 -0.00280 0.00000 -0.01434 -0.01444 1.94877 A29 1.80645 0.00038 0.00000 -0.03038 -0.03044 1.77601 A30 1.93971 0.00024 0.00000 -0.00732 -0.00730 1.93241 A31 1.95688 0.00003 0.00000 0.00233 0.00251 1.95940 A32 1.94484 0.00043 0.00000 0.00719 0.00691 1.95175 D1 0.64125 0.00270 0.00000 0.04509 0.04377 0.68502 D2 -2.35098 0.00032 0.00000 -0.02143 -0.02020 -2.37117 D3 -2.07800 0.00261 0.00000 0.01049 0.00926 -2.06874 D4 1.21296 0.00022 0.00000 -0.05602 -0.05471 1.15825 D5 0.67865 -0.00027 0.00000 -0.05856 -0.05865 0.62001 D6 -2.40863 -0.00010 0.00000 -0.05293 -0.05301 -2.46165 D7 -2.85613 -0.00019 0.00000 -0.02878 -0.02870 -2.88483 D8 0.33977 -0.00002 0.00000 -0.02315 -0.02306 0.31671 D9 -2.72077 0.00348 0.00000 0.05258 0.05279 -2.66798 D10 0.28349 0.00550 0.00000 0.10193 0.10411 0.38760 D11 0.57051 0.00148 0.00000 -0.00191 -0.00409 0.56643 D12 -2.70841 0.00351 0.00000 0.04744 0.04723 -2.66118 D13 1.09575 0.00054 0.00000 -0.04045 -0.03957 1.05617 D14 -2.47922 -0.00019 0.00000 -0.01970 -0.01849 -2.49771 D15 -2.18278 0.00291 0.00000 0.01890 0.01770 -2.16508 D16 0.52544 0.00219 0.00000 0.03966 0.03878 0.56422 D17 0.11792 -0.00013 0.00000 0.02791 0.02808 0.14600 D18 -3.00939 -0.00010 0.00000 0.02449 0.02467 -2.98473 D19 2.84643 0.00067 0.00000 0.06705 0.06687 2.91330 D20 -0.28089 0.00070 0.00000 0.06363 0.06346 -0.21743 D21 -3.13261 0.00004 0.00000 -0.00153 -0.00153 -3.13414 D22 0.06000 0.00014 0.00000 0.00374 0.00374 0.06374 D23 -1.81950 0.00029 0.00000 0.41927 0.41913 -1.40038 D24 0.30155 0.00007 0.00000 0.42997 0.42972 0.73128 D25 2.40296 -0.00063 0.00000 0.41226 0.41266 2.81562 D26 -3.07767 0.00001 0.00000 -0.01191 -0.01190 -3.08957 D27 0.07681 0.00004 0.00000 -0.01489 -0.01490 0.06192 D28 1.42853 -0.00003 0.00000 0.06001 0.06001 1.48854 D29 -2.78987 -0.00002 0.00000 0.06002 0.06001 -2.72986 D30 -0.69735 0.00002 0.00000 0.06134 0.06135 -0.63600 Item Value Threshold Converged? Maximum Force 0.015319 0.000450 NO RMS Force 0.002679 0.000300 NO Maximum Displacement 0.688385 0.001800 NO RMS Displacement 0.147185 0.001200 NO Predicted change in Energy=-2.476605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306088 1.306569 0.918647 2 1 0 1.518514 1.669117 1.934281 3 6 0 1.382900 2.216213 -0.173119 4 1 0 2.130130 2.984984 -0.279221 5 6 0 0.260385 1.939911 -0.925411 6 1 0 0.067060 2.062358 -1.979690 7 6 0 -0.614150 1.317031 0.006257 8 1 0 -0.975424 1.808175 0.910838 9 6 0 1.418396 -0.166784 0.829332 10 8 0 1.119811 -0.980752 1.674616 11 8 0 2.002223 -0.526527 -0.365321 12 6 0 -1.480538 0.195529 -0.454377 13 8 0 -1.479632 -0.395484 -1.508950 14 8 0 -2.369950 -0.103036 0.553562 15 6 0 -3.270604 -1.221537 0.334223 16 1 0 -2.746770 -2.135773 0.630328 17 1 0 -4.107803 -0.997479 1.003526 18 1 0 -3.584590 -1.270220 -0.714412 19 6 0 2.177069 -1.948937 -0.614107 20 1 0 3.067930 -2.283722 -0.076764 21 1 0 1.296855 -2.525495 -0.303468 22 1 0 2.315307 -1.970208 -1.701223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099126 0.000000 3 C 1.423132 2.181476 0.000000 4 H 2.220588 2.646729 1.077320 0.000000 5 C 2.212502 3.135930 1.379249 2.237339 0.000000 6 H 3.241414 4.192913 2.240269 2.828266 1.078829 7 C 2.126001 2.896463 2.197479 3.224071 1.421546 8 H 2.336016 2.699352 2.627385 3.527830 2.217293 9 C 1.480324 2.145103 2.585505 3.416005 2.976285 10 O 2.416201 2.692247 3.701881 4.534896 4.003626 11 O 2.343804 3.216052 2.818355 3.514894 3.070996 12 C 3.299225 4.107488 3.515899 4.566033 2.509094 13 O 4.068224 5.010718 4.098719 5.096094 2.970227 14 O 3.953926 4.490775 4.471114 5.520880 3.644126 15 C 5.261082 5.818223 5.807807 6.873068 4.904010 16 H 5.325270 5.862604 6.053056 7.129767 5.298538 17 H 5.884392 6.295433 6.469941 7.511143 5.606257 18 H 5.764153 6.457317 6.092961 7.138219 5.013311 19 C 3.702196 4.474180 4.263056 4.945495 4.346691 20 H 4.121300 4.697864 4.806040 5.355344 5.142138 21 H 4.022233 4.759351 4.744279 5.573177 4.626114 22 H 4.315033 5.205425 4.553088 5.158518 4.484821 6 7 8 9 10 6 H 0.000000 7 C 2.227901 0.000000 8 H 3.083267 1.090875 0.000000 9 C 3.832203 2.647716 3.104429 0.000000 10 O 4.870601 3.327139 3.570922 1.210868 0.000000 11 O 3.612944 3.222140 3.993219 1.377485 2.268548 12 C 2.864732 1.490160 2.172459 3.191080 3.560627 13 O 2.941911 2.444917 3.311452 3.730741 4.151474 14 O 4.128597 2.323568 2.392713 3.798904 3.769029 15 C 5.222850 3.688989 3.844410 4.831600 4.596779 16 H 5.688070 4.106019 4.332560 4.611412 4.168340 17 H 5.974250 4.307797 4.206196 5.590999 5.270540 18 H 5.103092 4.004591 4.350368 5.350755 5.284187 19 C 4.733649 4.340772 5.136104 2.415610 2.700635 20 H 5.613800 5.150731 5.836754 2.832561 2.925787 21 H 5.036914 4.302659 5.041675 2.619451 2.516027 22 H 4.625337 4.722621 5.650483 3.234269 3.715443 11 12 13 14 15 11 O 0.000000 12 C 3.557937 0.000000 13 O 3.667203 1.208892 0.000000 14 O 4.487715 1.377003 2.265424 0.000000 15 C 5.364244 2.415430 2.699487 1.452698 0.000000 16 H 5.112135 2.866164 3.034922 2.068793 1.094490 17 H 6.279169 3.232843 3.685406 2.005650 1.095021 18 H 5.646895 2.577416 2.413980 2.108418 1.095715 19 C 1.454550 4.242916 4.072521 5.044421 5.577238 20 H 2.075266 5.194019 5.128052 5.892643 6.440044 21 H 2.120670 3.891099 3.701218 4.477529 4.792561 22 H 1.991701 4.544610 4.113185 5.524673 5.992158 16 17 18 19 20 16 H 0.000000 17 H 1.813120 0.000000 18 H 1.805395 1.816439 0.000000 19 C 5.082098 6.559088 5.802364 0.000000 20 H 5.859403 7.369708 6.759423 1.092910 0.000000 21 H 4.168304 5.766576 5.056985 1.097129 1.801820 22 H 5.575676 7.036918 6.022671 1.096076 1.817580 21 22 21 H 0.000000 22 H 1.816399 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481091 1.018308 0.945467 2 1 0 1.777353 1.249618 1.978328 3 6 0 1.618736 2.019355 -0.056661 4 1 0 2.446349 2.705299 -0.128473 5 6 0 0.440812 1.949690 -0.770783 6 1 0 0.219117 2.199491 -1.796611 7 6 0 -0.461158 1.338671 0.142399 8 1 0 -0.723568 1.773332 1.107914 9 6 0 1.414863 -0.441589 0.709515 10 8 0 1.058117 -1.297964 1.487691 11 8 0 1.901379 -0.742181 -0.543645 12 6 0 -1.472459 0.375047 -0.376519 13 8 0 -1.585675 -0.102292 -1.481394 14 8 0 -2.347704 0.078527 0.644344 15 6 0 -3.382498 -0.902709 0.367385 16 1 0 -2.958240 -1.895679 0.546062 17 1 0 -4.158502 -0.654266 1.098935 18 1 0 -3.743864 -0.808953 -0.662769 19 6 0 1.896502 -2.142645 -0.936572 20 1 0 2.763431 -2.628931 -0.482248 21 1 0 0.968242 -2.644280 -0.635925 22 1 0 1.985412 -2.069123 -2.026559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2379241 0.7272057 0.6061003 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.9127455081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.009559 -0.003702 -0.015210 Ang= 2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.149738606983 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9962 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 -0.002699650 0.001598918 0.003779088 2 1 -0.000170854 -0.000372098 -0.000628640 3 6 0.009086566 0.000368020 0.002159977 4 1 -0.001146157 0.000647193 -0.001005720 5 6 -0.006773782 0.001746380 -0.004275486 6 1 0.001357773 -0.000068863 -0.000179822 7 6 -0.001867503 -0.006779179 -0.001209183 8 1 0.001872461 0.000759475 0.002104358 9 6 -0.001200323 -0.000609201 -0.001310759 10 8 0.000132608 0.000230689 -0.001203947 11 8 -0.001308578 -0.000917563 0.001242540 12 6 0.001652896 0.001848354 0.000368124 13 8 -0.000070063 -0.000192527 0.000309659 14 8 0.000274543 0.000453913 0.000056559 15 6 -0.000038809 -0.000030063 0.000009669 16 1 0.000095967 -0.000061539 0.000012265 17 1 -0.000007824 -0.000031255 -0.000010980 18 1 -0.000000595 0.000014527 -0.000007974 19 6 0.000214103 0.000437700 -0.000177322 20 1 0.000295494 -0.000175696 0.000193770 21 1 0.000328779 0.002101244 -0.000026897 22 1 -0.000027055 -0.000968430 -0.000199280 ------------------------------------------------------------------- Cartesian Forces: Max 0.009086566 RMS 0.002004204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007095257 RMS 0.001773920 Search for a saddle point. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11316 -0.00134 0.00029 0.00138 0.00484 Eigenvalues --- 0.01445 0.01528 0.02426 0.02665 0.04046 Eigenvalues --- 0.04658 0.05076 0.05889 0.05991 0.06014 Eigenvalues --- 0.06039 0.06050 0.07477 0.07905 0.09714 Eigenvalues --- 0.09975 0.10889 0.11332 0.11386 0.12027 Eigenvalues --- 0.13120 0.13785 0.14206 0.14275 0.14480 Eigenvalues --- 0.14830 0.14893 0.16219 0.16477 0.17839 Eigenvalues --- 0.20942 0.21361 0.24739 0.25791 0.25883 Eigenvalues --- 0.25940 0.26247 0.26261 0.26741 0.26927 Eigenvalues --- 0.27655 0.27678 0.31449 0.33409 0.35238 Eigenvalues --- 0.37084 0.37310 0.40158 0.50095 0.50991 Eigenvalues --- 0.75052 0.91551 0.92475 1.33550 1.71985 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 0.40759 0.39898 0.34907 0.34409 -0.24530 D2 A5 D14 A8 D19 1 0.18152 -0.17596 0.17473 -0.17180 -0.15995 RFO step: Lambda0=8.101324454D-06 Lambda=-1.75347154D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09532103 RMS(Int)= 0.04235764 Iteration 2 RMS(Cart)= 0.07414518 RMS(Int)= 0.00813296 Iteration 3 RMS(Cart)= 0.01111559 RMS(Int)= 0.00019685 Iteration 4 RMS(Cart)= 0.00018091 RMS(Int)= 0.00015179 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07705 -0.00074 0.00000 -0.01292 -0.01292 2.06413 R2 2.68933 0.00067 0.00000 0.00415 0.00415 2.69348 R3 2.79741 -0.00013 0.00000 0.01125 0.01125 2.80866 R4 2.03584 -0.00023 0.00000 -0.00547 -0.00547 2.03037 R5 2.60640 0.00486 0.00000 0.03038 0.03038 2.63678 R6 2.03869 -0.00008 0.00000 -0.00324 -0.00324 2.03545 R7 2.68633 0.00165 0.00000 0.00526 0.00526 2.69159 R8 2.06146 0.00147 0.00000 0.01765 0.01765 2.07911 R9 2.81599 -0.00284 0.00000 -0.02786 -0.02786 2.78814 R10 2.28821 -0.00103 0.00000 0.00017 0.00017 2.28838 R11 2.60307 -0.00123 0.00000 -0.00122 -0.00122 2.60185 R12 2.74870 -0.00123 0.00000 -0.00157 -0.00157 2.74713 R13 2.28448 -0.00018 0.00000 -0.00011 -0.00011 2.28436 R14 2.60216 -0.00024 0.00000 0.00373 0.00373 2.60589 R15 2.74520 0.00005 0.00000 0.00009 0.00009 2.74529 R16 2.06829 0.00010 0.00000 0.00069 0.00069 2.06898 R17 2.06929 -0.00001 0.00000 -0.00034 -0.00034 2.06895 R18 2.07060 0.00001 0.00000 0.00064 0.00064 2.07124 R19 2.06530 0.00039 0.00000 0.00088 0.00088 2.06618 R20 2.07327 -0.00138 0.00000 -0.00511 -0.00511 2.06817 R21 2.07128 0.00021 0.00000 -0.00008 -0.00008 2.07120 A1 2.08015 0.00125 0.00000 0.02211 0.02211 2.10227 A2 1.94915 0.00128 0.00000 0.01821 0.01820 1.96734 A3 2.19666 -0.00233 0.00000 -0.03457 -0.03457 2.16208 A4 2.17622 0.00482 0.00000 0.04224 0.04206 2.21828 A5 1.81982 -0.00710 0.00000 -0.01371 -0.01382 1.80600 A6 2.28330 0.00210 0.00000 -0.03076 -0.03080 2.25250 A7 2.28647 0.00178 0.00000 -0.02289 -0.02292 2.26355 A8 1.80389 -0.00585 0.00000 -0.00335 -0.00341 1.80049 A9 2.18948 0.00388 0.00000 0.02478 0.02470 2.21418 A10 2.15308 -0.00188 0.00000 -0.03298 -0.03307 2.12000 A11 2.07700 0.00155 0.00000 0.01806 0.01804 2.09504 A12 1.98518 0.00078 0.00000 0.01965 0.01969 2.00487 A13 2.22462 0.00036 0.00000 -0.00562 -0.00563 2.21899 A14 1.92241 0.00066 0.00000 0.01453 0.01451 1.93692 A15 2.13457 -0.00101 0.00000 -0.00840 -0.00841 2.12616 A16 2.04280 -0.00210 0.00000 -0.01662 -0.01662 2.02619 A17 2.26161 0.00070 0.00000 0.00967 0.00967 2.27127 A18 1.88856 -0.00079 0.00000 -0.00569 -0.00569 1.88287 A19 2.13296 0.00010 0.00000 -0.00394 -0.00394 2.12903 A20 2.04527 -0.00020 0.00000 -0.00046 -0.00046 2.04481 A21 1.88132 -0.00008 0.00000 -0.00493 -0.00493 1.87640 A22 1.79690 0.00007 0.00000 0.00306 0.00306 1.79996 A23 1.93518 -0.00002 0.00000 0.00246 0.00246 1.93764 A24 1.95140 0.00002 0.00000 0.00083 0.00083 1.95223 A25 1.93794 0.00001 0.00000 -0.00023 -0.00023 1.93771 A26 1.95515 0.00000 0.00000 -0.00109 -0.00109 1.95406 A27 1.88962 0.00043 0.00000 0.03662 0.03666 1.92628 A28 1.94877 -0.00301 0.00000 -0.03364 -0.03366 1.91511 A29 1.77601 0.00197 0.00000 -0.00804 -0.00820 1.76782 A30 1.93241 0.00063 0.00000 -0.00007 0.00008 1.93249 A31 1.95940 -0.00008 0.00000 0.00271 0.00262 1.96202 A32 1.95175 0.00005 0.00000 0.00226 0.00200 1.95375 D1 0.68502 -0.00148 0.00000 0.01004 0.00968 0.69470 D2 -2.37117 0.00048 0.00000 0.03703 0.03742 -2.33376 D3 -2.06874 -0.00248 0.00000 -0.01348 -0.01387 -2.08261 D4 1.15825 -0.00053 0.00000 0.01351 0.01387 1.17212 D5 0.62001 -0.00026 0.00000 -0.07699 -0.07697 0.54304 D6 -2.46165 -0.00045 0.00000 -0.08635 -0.08633 -2.54798 D7 -2.88483 0.00075 0.00000 -0.05317 -0.05319 -2.93801 D8 0.31671 0.00056 0.00000 -0.06253 -0.06255 0.25416 D9 -2.66798 -0.00211 0.00000 -0.03493 -0.03473 -2.70270 D10 0.38760 -0.00443 0.00000 -0.05218 -0.05164 0.33596 D11 0.56643 -0.00012 0.00000 -0.01078 -0.01132 0.55511 D12 -2.66118 -0.00245 0.00000 -0.02803 -0.02823 -2.68941 D13 1.05617 -0.00035 0.00000 -0.01047 -0.01015 1.04602 D14 -2.49771 0.00117 0.00000 0.00827 0.00830 -2.48941 D15 -2.16508 -0.00260 0.00000 -0.02944 -0.02947 -2.19455 D16 0.56422 -0.00108 0.00000 -0.01070 -0.01102 0.55320 D17 0.14600 -0.00019 0.00000 0.03865 0.03850 0.18450 D18 -2.98473 -0.00046 0.00000 0.03357 0.03340 -2.95132 D19 2.91330 0.00056 0.00000 0.04355 0.04372 2.95702 D20 -0.21743 0.00028 0.00000 0.03847 0.03862 -0.17881 D21 -3.13414 0.00010 0.00000 -0.00080 -0.00080 -3.13494 D22 0.06374 -0.00014 0.00000 -0.00965 -0.00964 0.05410 D23 -1.40038 0.00063 0.00000 0.42131 0.42151 -0.97887 D24 0.73128 -0.00021 0.00000 0.42448 0.42412 1.15540 D25 2.81562 -0.00042 0.00000 0.40695 0.40710 -3.06047 D26 -3.08957 0.00028 0.00000 0.00641 0.00640 -3.08318 D27 0.06192 0.00002 0.00000 0.00168 0.00170 0.06361 D28 1.48854 -0.00005 0.00000 0.05513 0.05513 1.54367 D29 -2.72986 -0.00003 0.00000 0.05543 0.05542 -2.67444 D30 -0.63600 0.00000 0.00000 0.05710 0.05710 -0.57890 Item Value Threshold Converged? Maximum Force 0.007095 0.000450 NO RMS Force 0.001774 0.000300 NO Maximum Displacement 0.748103 0.001800 NO RMS Displacement 0.158568 0.001200 NO Predicted change in Energy=-1.331049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298900 1.334240 0.929270 2 1 0 1.467612 1.688824 1.948538 3 6 0 1.404849 2.230294 -0.174096 4 1 0 2.132990 3.008725 -0.309188 5 6 0 0.266719 1.949990 -0.931080 6 1 0 0.089456 2.089655 -1.984287 7 6 0 -0.587304 1.291183 -0.000847 8 1 0 -0.922452 1.787302 0.922200 9 6 0 1.407674 -0.143251 0.810076 10 8 0 1.137321 -0.966832 1.655681 11 8 0 1.935532 -0.501802 -0.409960 12 6 0 -1.433929 0.166868 -0.443566 13 8 0 -1.428580 -0.450430 -1.482890 14 8 0 -2.324348 -0.117466 0.570282 15 6 0 -3.212419 -1.250380 0.374550 16 1 0 -2.696931 -2.141321 0.747656 17 1 0 -4.081189 -0.994573 0.989757 18 1 0 -3.477982 -1.363635 -0.682795 19 6 0 2.083080 -1.928214 -0.648456 20 1 0 2.689034 -2.384976 0.138724 21 1 0 1.096065 -2.398300 -0.699348 22 1 0 2.589114 -1.931969 -1.620674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092292 0.000000 3 C 1.425326 2.191507 0.000000 4 H 2.243521 2.698554 1.074428 0.000000 5 C 2.214824 3.130902 1.395326 2.233974 0.000000 6 H 3.243797 4.186537 2.242059 2.797619 1.077114 7 C 2.103505 2.860227 2.209211 3.231876 1.424329 8 H 2.267095 2.602974 2.610447 3.513391 2.207995 9 C 1.486276 2.157820 2.569497 3.422541 2.952128 10 O 2.418411 2.692094 3.693409 4.545011 3.994637 11 O 2.360061 3.252738 2.793135 3.517520 3.011276 12 C 3.273498 4.056779 3.519801 4.562578 2.511851 13 O 4.054960 4.973834 4.114309 5.101775 2.990074 14 O 3.919725 4.420547 4.469114 5.514925 3.638968 15 C 5.228763 5.746220 5.808206 6.868833 4.904226 16 H 5.298978 5.784077 6.065084 7.139190 5.323551 17 H 5.862796 6.237713 6.469229 7.505310 5.591454 18 H 5.718031 6.379681 6.084171 7.123210 5.006450 19 C 3.707797 4.495124 4.240071 4.948834 4.291795 20 H 4.048457 4.622028 4.800802 5.440756 5.079766 21 H 4.077424 4.884048 4.668524 5.519362 4.432735 22 H 4.339929 5.206456 4.562839 5.132105 4.575879 6 7 8 9 10 6 H 0.000000 7 C 2.242676 0.000000 8 H 3.092417 1.100216 0.000000 9 C 3.812090 2.587495 3.028051 0.000000 10 O 4.867186 3.288928 3.516521 1.210960 0.000000 11 O 3.549951 3.121997 3.896501 1.376838 2.262801 12 C 2.896832 1.475419 2.180077 3.121298 3.507626 13 O 3.001310 2.436681 3.323863 3.660107 4.086703 14 O 4.150139 2.308203 2.391088 3.739807 3.725945 15 C 5.255694 3.673104 3.843355 4.770814 4.543339 16 H 5.755747 4.097910 4.314316 4.565519 4.111620 17 H 5.979271 4.291062 4.209633 5.557395 5.260900 18 H 5.132808 3.983608 4.362929 5.252393 5.189118 19 C 4.679984 4.232595 5.030432 2.401996 2.669787 20 H 5.593506 4.926258 5.573561 2.667945 2.592316 21 H 4.775570 4.115084 4.921696 2.731429 2.756258 22 H 4.749102 4.806472 5.712292 3.240966 3.711293 11 12 13 14 15 11 O 0.000000 12 C 3.435333 0.000000 13 O 3.531439 1.208833 0.000000 14 O 4.388071 1.378978 2.264681 0.000000 15 C 5.260914 2.416802 2.696680 1.452747 0.000000 16 H 5.048546 2.888238 3.072973 2.065495 1.094857 17 H 6.197012 3.226662 3.666935 2.007926 1.094842 18 H 5.488473 2.564727 2.382047 2.110453 1.096052 19 C 1.453720 4.098866 3.900241 4.918288 5.435836 20 H 2.101230 4.883625 4.829788 5.519226 6.014156 21 H 2.094076 3.611977 3.283591 4.302719 4.586285 22 H 1.984534 4.687811 4.284368 5.677572 6.172784 16 17 18 19 20 16 H 0.000000 17 H 1.813784 0.000000 18 H 1.805831 1.815901 0.000000 19 C 4.984281 6.446211 5.589754 0.000000 20 H 5.425753 6.963720 6.304770 1.093373 0.000000 21 H 4.067761 5.623831 4.689639 1.094427 1.800026 22 H 5.796127 7.223988 6.165410 1.096034 1.819528 21 22 21 H 0.000000 22 H 1.815352 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513312 0.987391 0.960493 2 1 0 1.767872 1.216838 1.997631 3 6 0 1.734003 1.949857 -0.067373 4 1 0 2.576678 2.608747 -0.168152 5 6 0 0.543702 1.927155 -0.795111 6 1 0 0.361508 2.187816 -1.824205 7 6 0 -0.380200 1.334782 0.112751 8 1 0 -0.601713 1.793727 1.087829 9 6 0 1.372611 -0.471394 0.713175 10 8 0 0.994365 -1.312800 1.497644 11 8 0 1.798240 -0.799743 -0.554385 12 6 0 -1.413673 0.407168 -0.385573 13 8 0 -1.540697 -0.106878 -1.472265 14 8 0 -2.309067 0.181161 0.638522 15 6 0 -3.377652 -0.770373 0.387159 16 1 0 -3.006081 -1.763038 0.661498 17 1 0 -4.173898 -0.433303 1.058765 18 1 0 -3.688861 -0.743540 -0.663440 19 6 0 1.700753 -2.203907 -0.917870 20 1 0 2.245360 -2.821825 -0.198810 21 1 0 0.648506 -2.501077 -0.965146 22 1 0 2.170764 -2.202347 -1.908010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2418698 0.7492012 0.6235514 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0075967752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 0.006624 0.000824 0.022265 Ang= 2.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.149953669140 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9962 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 -0.002130622 -0.005016514 -0.003755408 2 1 0.001018039 0.000227076 0.001006789 3 6 -0.009450119 0.000306579 -0.006404370 4 1 0.000437286 -0.000207843 0.001066665 5 6 0.009422377 0.002188096 0.003802590 6 1 -0.000231140 -0.000518529 0.000136419 7 6 0.004684819 0.006161411 0.004793670 8 1 -0.001328092 -0.000972509 -0.001426545 9 6 -0.000362417 0.001551369 0.001092192 10 8 0.000100034 0.000239480 0.000415017 11 8 0.000562269 0.000315436 0.002044078 12 6 -0.002763642 -0.003375809 -0.000250152 13 8 -0.000082828 -0.000355027 -0.000584344 14 8 -0.000462605 -0.000314144 -0.000168264 15 6 0.000056489 -0.000015804 0.000115008 16 1 -0.000012577 0.000051132 0.000018386 17 1 0.000009319 -0.000055025 0.000017630 18 1 -0.000022287 0.000058773 0.000034952 19 6 0.000646528 0.000027561 -0.002002788 20 1 0.000267252 0.000401569 0.000409738 21 1 -0.000464922 0.000698621 -0.000111244 22 1 0.000106839 -0.001395900 -0.000250020 ------------------------------------------------------------------- Cartesian Forces: Max 0.009450119 RMS 0.002491728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011654762 RMS 0.001698597 Search for a saddle point. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11294 -0.00104 0.00030 0.00135 0.00515 Eigenvalues --- 0.01462 0.01529 0.02441 0.02680 0.04042 Eigenvalues --- 0.04658 0.05080 0.05918 0.05989 0.06014 Eigenvalues --- 0.06038 0.06050 0.07606 0.07976 0.09804 Eigenvalues --- 0.09955 0.10901 0.11325 0.11379 0.12033 Eigenvalues --- 0.13119 0.13777 0.14198 0.14276 0.14500 Eigenvalues --- 0.14812 0.14893 0.16221 0.16480 0.17834 Eigenvalues --- 0.20943 0.21360 0.24750 0.25793 0.25883 Eigenvalues --- 0.25941 0.26245 0.26261 0.26740 0.26945 Eigenvalues --- 0.27654 0.27677 0.31489 0.33412 0.35447 Eigenvalues --- 0.37086 0.37319 0.40159 0.50096 0.50992 Eigenvalues --- 0.75080 0.91551 0.92478 1.33578 1.71986 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 0.40934 0.39733 0.34744 0.34039 -0.24316 D2 A5 D14 A8 D19 1 0.18480 -0.17660 0.17652 -0.17161 -0.15765 RFO step: Lambda0=2.791801330D-04 Lambda=-1.48677495D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10915703 RMS(Int)= 0.04522840 Iteration 2 RMS(Cart)= 0.07774575 RMS(Int)= 0.00908544 Iteration 3 RMS(Cart)= 0.01299894 RMS(Int)= 0.00022714 Iteration 4 RMS(Cart)= 0.00024698 RMS(Int)= 0.00014108 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06413 0.00117 0.00000 0.01322 0.01322 2.07735 R2 2.69348 0.00098 0.00000 -0.00661 -0.00661 2.68686 R3 2.80866 -0.00189 0.00000 -0.02308 -0.02308 2.78558 R4 2.03037 0.00001 0.00000 0.00412 0.00412 2.03449 R5 2.63678 -0.01165 0.00000 -0.02244 -0.02244 2.61435 R6 2.03545 -0.00016 0.00000 0.00202 0.00202 2.03747 R7 2.69159 0.00107 0.00000 -0.00841 -0.00841 2.68318 R8 2.07911 -0.00123 0.00000 -0.01557 -0.01557 2.06354 R9 2.78814 0.00518 0.00000 0.03038 0.03038 2.81851 R10 2.28838 0.00010 0.00000 -0.00042 -0.00042 2.28796 R11 2.60185 0.00034 0.00000 0.00320 0.00320 2.60505 R12 2.74713 0.00064 0.00000 -0.00036 -0.00036 2.74677 R13 2.28436 0.00068 0.00000 0.00009 0.00009 2.28445 R14 2.60589 0.00035 0.00000 -0.00178 -0.00178 2.60411 R15 2.74529 -0.00007 0.00000 -0.00057 -0.00057 2.74472 R16 2.06898 -0.00004 0.00000 -0.00014 -0.00014 2.06884 R17 2.06895 -0.00001 0.00000 -0.00018 -0.00018 2.06877 R18 2.07124 -0.00003 0.00000 -0.00002 -0.00002 2.07122 R19 2.06618 0.00028 0.00000 0.00277 0.00277 2.06895 R20 2.06817 0.00012 0.00000 0.00153 0.00153 2.06970 R21 2.07120 0.00028 0.00000 -0.00196 -0.00196 2.06925 A1 2.10227 -0.00073 0.00000 -0.02228 -0.02238 2.07989 A2 1.96734 -0.00136 0.00000 -0.01318 -0.01323 1.95411 A3 2.16208 0.00194 0.00000 0.04189 0.04182 2.20390 A4 2.21828 0.00033 0.00000 -0.03138 -0.03160 2.18668 A5 1.80600 -0.00258 0.00000 0.01504 0.01485 1.82086 A6 2.25250 0.00231 0.00000 0.02007 0.01993 2.27243 A7 2.26355 0.00189 0.00000 0.00518 0.00510 2.26865 A8 1.80049 -0.00316 0.00000 0.00892 0.00883 1.80931 A9 2.21418 0.00131 0.00000 -0.01180 -0.01190 2.20228 A10 2.12000 0.00096 0.00000 0.03538 0.03534 2.15534 A11 2.09504 0.00045 0.00000 -0.00798 -0.00811 2.08692 A12 2.00487 -0.00152 0.00000 -0.01734 -0.01753 1.98733 A13 2.21899 -0.00008 0.00000 0.00820 0.00807 2.22706 A14 1.93692 -0.00074 0.00000 -0.01045 -0.01058 1.92634 A15 2.12616 0.00079 0.00000 0.00090 0.00076 2.12692 A16 2.02619 0.00129 0.00000 0.00414 0.00414 2.03032 A17 2.27127 -0.00008 0.00000 -0.00237 -0.00237 2.26890 A18 1.88287 0.00032 0.00000 -0.00093 -0.00093 1.88194 A19 2.12903 -0.00024 0.00000 0.00332 0.00332 2.13234 A20 2.04481 0.00037 0.00000 0.00296 0.00296 2.04778 A21 1.87640 -0.00003 0.00000 -0.00218 -0.00218 1.87422 A22 1.79996 0.00006 0.00000 0.00196 0.00196 1.80192 A23 1.93764 -0.00003 0.00000 0.00044 0.00044 1.93808 A24 1.95223 -0.00004 0.00000 -0.00050 -0.00050 1.95173 A25 1.93771 0.00006 0.00000 0.00114 0.00114 1.93885 A26 1.95406 -0.00001 0.00000 -0.00090 -0.00090 1.95316 A27 1.92628 -0.00098 0.00000 0.01923 0.01920 1.94548 A28 1.91511 -0.00149 0.00000 -0.03074 -0.03072 1.88439 A29 1.76782 0.00258 0.00000 0.00999 0.00990 1.77772 A30 1.93249 0.00058 0.00000 0.00508 0.00514 1.93762 A31 1.96202 -0.00030 0.00000 0.00085 0.00069 1.96271 A32 1.95375 -0.00036 0.00000 -0.00483 -0.00487 1.94889 D1 0.69470 0.00054 0.00000 0.00163 0.00123 0.69593 D2 -2.33376 -0.00009 0.00000 -0.03336 -0.03306 -2.36681 D3 -2.08261 0.00133 0.00000 -0.01724 -0.01754 -2.10015 D4 1.17212 0.00070 0.00000 -0.05223 -0.05183 1.12029 D5 0.54304 0.00059 0.00000 0.05838 0.05829 0.60133 D6 -2.54798 0.00121 0.00000 0.08878 0.08874 -2.45924 D7 -2.93801 -0.00009 0.00000 0.07317 0.07321 -2.86480 D8 0.25416 0.00053 0.00000 0.10358 0.10366 0.35782 D9 -2.70270 0.00139 0.00000 0.03144 0.03169 -2.67101 D10 0.33596 0.00177 0.00000 0.05435 0.05476 0.39072 D11 0.55511 0.00094 0.00000 0.00015 -0.00026 0.55486 D12 -2.68941 0.00132 0.00000 0.02307 0.02281 -2.66659 D13 1.04602 0.00075 0.00000 -0.04807 -0.04818 0.99784 D14 -2.48941 0.00010 0.00000 -0.02200 -0.02173 -2.51114 D15 -2.19455 0.00117 0.00000 -0.02473 -0.02500 -2.21956 D16 0.55320 0.00052 0.00000 0.00134 0.00145 0.55465 D17 0.18450 0.00005 0.00000 0.04018 0.04037 0.22487 D18 -2.95132 0.00006 0.00000 0.03783 0.03802 -2.91330 D19 2.95702 -0.00006 0.00000 0.07593 0.07574 3.03275 D20 -0.17881 -0.00005 0.00000 0.07358 0.07339 -0.10542 D21 -3.13494 0.00044 0.00000 0.03264 0.03270 -3.10224 D22 0.05410 0.00105 0.00000 0.06089 0.06083 0.11493 D23 -0.97887 0.00059 0.00000 0.42278 0.42297 -0.55590 D24 1.15540 -0.00032 0.00000 0.42135 0.42127 1.57667 D25 -3.06047 -0.00003 0.00000 0.40804 0.40794 -2.65253 D26 -3.08318 0.00007 0.00000 0.00502 0.00502 -3.07816 D27 0.06361 0.00008 0.00000 0.00292 0.00292 0.06653 D28 1.54367 -0.00003 0.00000 0.02125 0.02125 1.56492 D29 -2.67444 -0.00006 0.00000 0.02068 0.02068 -2.65376 D30 -0.57890 -0.00006 0.00000 0.02098 0.02098 -0.55792 Item Value Threshold Converged? Maximum Force 0.011655 0.000450 NO RMS Force 0.001699 0.000300 NO Maximum Displacement 0.916528 0.001800 NO RMS Displacement 0.186069 0.001200 NO Predicted change in Energy=-1.030139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.349530 1.323652 0.884528 2 1 0 1.577882 1.684966 1.897317 3 6 0 1.363768 2.243971 -0.199170 4 1 0 2.080624 3.035962 -0.333148 5 6 0 0.224543 1.938902 -0.922384 6 1 0 0.012298 2.074846 -1.970693 7 6 0 -0.607848 1.284063 0.023328 8 1 0 -0.918623 1.736125 0.967506 9 6 0 1.458892 -0.142957 0.784706 10 8 0 1.191177 -0.963223 1.634045 11 8 0 2.025782 -0.501008 -0.419779 12 6 0 -1.472671 0.151470 -0.416971 13 8 0 -1.459336 -0.481648 -1.446716 14 8 0 -2.377302 -0.104972 0.590433 15 6 0 -3.275106 -1.232257 0.409402 16 1 0 -2.780193 -2.114951 0.827085 17 1 0 -4.157052 -0.946454 0.991602 18 1 0 -3.514357 -1.378652 -0.650144 19 6 0 2.148571 -1.926483 -0.676074 20 1 0 2.308074 -2.487862 0.250255 21 1 0 1.236867 -2.258139 -1.184353 22 1 0 3.017692 -1.961418 -1.341226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099288 0.000000 3 C 1.421826 2.180273 0.000000 4 H 2.224688 2.655733 1.076607 0.000000 5 C 2.215640 3.137949 1.383452 2.235123 0.000000 6 H 3.241106 4.191010 2.234585 2.807716 1.078184 7 C 2.138822 2.906884 2.204132 3.228638 1.419880 8 H 2.306846 2.664527 2.613112 3.518062 2.218025 9 C 1.474065 2.143213 2.583502 3.426613 2.961741 10 O 2.411773 2.689193 3.698183 4.544716 3.986482 11 O 2.342631 3.216836 2.832285 3.538456 3.074123 12 C 3.321555 4.124731 3.531484 4.577469 2.516126 13 O 4.072289 5.010136 4.117680 5.113211 2.994902 14 O 4.002092 4.533796 4.487384 5.530965 3.638081 15 C 5.305250 5.854534 5.828694 6.888608 4.906877 16 H 5.374189 5.880271 6.101296 7.176740 5.340675 17 H 5.957121 6.374492 6.486617 7.518191 5.584532 18 H 5.771921 6.465772 6.092855 7.133941 5.005962 19 C 3.692875 4.471084 4.270367 4.974744 4.324783 20 H 3.981049 4.545161 4.846023 5.559202 5.031145 21 H 4.137897 5.016080 4.610389 5.428074 4.325342 22 H 4.304467 5.085010 4.661014 5.183447 4.815558 6 7 8 9 10 6 H 0.000000 7 C 2.232943 0.000000 8 H 3.100703 1.091977 0.000000 9 C 3.821454 2.624404 3.035942 0.000000 10 O 4.859399 3.298666 3.490273 1.210737 0.000000 11 O 3.618630 3.212294 3.949538 1.378532 2.264598 12 C 2.884191 1.491492 2.175977 3.181945 3.541933 13 O 2.995984 2.450265 3.322553 3.689175 4.092459 14 O 4.125671 2.319913 2.378984 3.841298 3.815726 15 C 5.235342 3.687165 3.830898 4.872183 4.638945 16 H 5.760206 4.113200 4.279713 4.675511 4.213009 17 H 5.940280 4.302280 4.205262 5.676904 5.386703 18 H 5.109579 3.998927 4.365371 5.321555 5.247109 19 C 4.717027 4.288895 5.052102 2.406346 2.679762 20 H 5.569696 4.772999 5.363589 2.550555 2.342404 21 H 4.570849 4.172370 5.023025 2.898359 3.101977 22 H 5.071494 5.053682 5.873385 3.202538 3.631086 11 12 13 14 15 11 O 0.000000 12 C 3.558779 0.000000 13 O 3.633322 1.208880 0.000000 14 O 4.534813 1.378036 2.265948 0.000000 15 C 5.414950 2.417926 2.702889 1.452444 0.000000 16 H 5.220813 2.897233 3.095563 2.063575 1.094782 17 H 6.357504 3.224193 3.665939 2.009114 1.094746 18 H 5.613954 2.562056 2.379549 2.110494 1.096043 19 C 1.453528 4.183110 3.962125 5.040384 5.574628 20 H 2.115709 4.658894 4.593254 5.267508 5.724838 21 H 2.072310 3.706304 3.239486 4.565985 4.893914 22 H 1.991418 5.047960 4.716421 6.023592 6.572342 16 17 18 19 20 16 H 0.000000 17 H 1.813337 0.000000 18 H 1.806471 1.815264 0.000000 19 C 5.156329 6.595641 5.689424 0.000000 20 H 5.134419 6.687555 5.995146 1.094839 0.000000 21 H 4.494793 5.962354 4.861380 1.095239 1.805092 22 H 6.191980 7.612437 6.594307 1.094997 1.820306 21 22 21 H 0.000000 22 H 1.812178 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517408 1.026708 0.924090 2 1 0 1.809943 1.273810 1.954526 3 6 0 1.640772 2.017809 -0.087884 4 1 0 2.457754 2.712680 -0.181572 5 6 0 0.458688 1.927941 -0.801005 6 1 0 0.250127 2.172502 -1.830166 7 6 0 -0.440522 1.321268 0.115197 8 1 0 -0.670487 1.736808 1.098486 9 6 0 1.421736 -0.428904 0.712180 10 8 0 1.057327 -1.268449 1.504806 11 8 0 1.914049 -0.766306 -0.530454 12 6 0 -1.460411 0.354756 -0.385032 13 8 0 -1.551381 -0.192415 -1.459146 14 8 0 -2.375189 0.146606 0.624343 15 6 0 -3.422771 -0.830292 0.383847 16 1 0 -3.047614 -1.801942 0.721043 17 1 0 -4.247220 -0.472998 1.009222 18 1 0 -3.697212 -0.860021 -0.676865 19 6 0 1.834793 -2.170978 -0.895633 20 1 0 1.930434 -2.819051 -0.018406 21 1 0 0.877868 -2.334801 -1.402590 22 1 0 2.679797 -2.272323 -1.584630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2489030 0.7249149 0.6048157 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1394134168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.005979 0.002706 -0.015400 Ang= 1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150278959799 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9962 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 0.001574217 0.007574138 0.003557651 2 1 0.001274581 -0.000379700 -0.000770899 3 6 0.008198871 -0.002542560 0.004643368 4 1 -0.001086792 0.001067101 0.000199146 5 6 -0.008966960 -0.000734767 -0.001450122 6 1 0.000423436 -0.000988637 -0.000446194 7 6 -0.003712479 -0.005252486 -0.006568820 8 1 0.000993588 0.000599520 0.001276967 9 6 0.000047024 -0.001915403 -0.002271932 10 8 -0.001074051 -0.000513615 0.000923633 11 8 -0.002021135 0.000026996 0.001638877 12 6 0.001367365 0.002995873 0.000992236 13 8 0.000352173 0.000419001 0.000613275 14 8 0.000612292 0.000516966 -0.000325389 15 6 0.000018289 -0.000148945 -0.000138634 16 1 0.000025231 -0.000061243 -0.000032313 17 1 0.000010565 0.000048121 0.000057325 18 1 -0.000014782 -0.000019439 -0.000007566 19 6 0.001551282 0.000247990 -0.002397056 20 1 0.000386496 0.000006459 0.000396698 21 1 -0.000452963 0.000912263 0.000302250 22 1 0.000493752 -0.001857631 -0.000192502 ------------------------------------------------------------------- Cartesian Forces: Max 0.008966960 RMS 0.002427548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011052586 RMS 0.001866119 Search for a saddle point. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11440 0.00011 0.00031 0.00136 0.00511 Eigenvalues --- 0.01456 0.01529 0.02431 0.02673 0.04038 Eigenvalues --- 0.04658 0.05086 0.05893 0.05988 0.06014 Eigenvalues --- 0.06036 0.06049 0.07594 0.07972 0.09870 Eigenvalues --- 0.09937 0.10887 0.11319 0.11376 0.12018 Eigenvalues --- 0.13119 0.13774 0.14194 0.14275 0.14502 Eigenvalues --- 0.14806 0.14892 0.16230 0.16479 0.17838 Eigenvalues --- 0.20943 0.21361 0.24756 0.25791 0.25883 Eigenvalues --- 0.25942 0.26243 0.26261 0.26740 0.26956 Eigenvalues --- 0.27653 0.27677 0.31512 0.33418 0.35601 Eigenvalues --- 0.37085 0.37337 0.40165 0.50097 0.50996 Eigenvalues --- 0.75114 0.91556 0.92479 1.33613 1.71986 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 0.40971 0.39995 0.34714 0.34249 -0.24303 D2 A5 D14 A8 D19 1 0.18671 -0.17614 0.17456 -0.17134 -0.16183 RFO step: Lambda0=4.460896683D-04 Lambda=-9.35152640D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05438339 RMS(Int)= 0.00234653 Iteration 2 RMS(Cart)= 0.00283629 RMS(Int)= 0.00006908 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00006899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07735 -0.00057 0.00000 -0.00987 -0.00987 2.06748 R2 2.68686 -0.00177 0.00000 0.00189 0.00189 2.68875 R3 2.78558 0.00311 0.00000 0.02708 0.02708 2.81266 R4 2.03449 0.00004 0.00000 -0.00176 -0.00176 2.03273 R5 2.61435 0.01105 0.00000 0.00733 0.00733 2.62167 R6 2.03747 0.00023 0.00000 -0.00058 -0.00058 2.03689 R7 2.68318 -0.00213 0.00000 0.00324 0.00324 2.68642 R8 2.06354 0.00107 0.00000 0.00976 0.00976 2.07329 R9 2.81851 -0.00456 0.00000 -0.01841 -0.01841 2.80011 R10 2.28796 0.00123 0.00000 -0.00001 -0.00001 2.28795 R11 2.60505 0.00037 0.00000 -0.00483 -0.00483 2.60022 R12 2.74677 0.00118 0.00000 0.00128 0.00128 2.74805 R13 2.28445 -0.00074 0.00000 0.00018 0.00018 2.28463 R14 2.60411 -0.00082 0.00000 -0.00082 -0.00082 2.60330 R15 2.74472 0.00013 0.00000 0.00101 0.00101 2.74573 R16 2.06884 0.00005 0.00000 0.00037 0.00037 2.06921 R17 2.06877 0.00003 0.00000 0.00007 0.00007 2.06884 R18 2.07122 0.00001 0.00000 -0.00021 -0.00021 2.07101 R19 2.06895 0.00039 0.00000 0.00280 0.00280 2.07175 R20 2.06970 -0.00004 0.00000 0.00083 0.00083 2.07053 R21 2.06925 0.00057 0.00000 -0.00056 -0.00056 2.06869 A1 2.07989 0.00125 0.00000 0.02047 0.02030 2.10019 A2 1.95411 0.00153 0.00000 0.00458 0.00448 1.95859 A3 2.20390 -0.00280 0.00000 -0.03273 -0.03285 2.17105 A4 2.18668 -0.00160 0.00000 0.01655 0.01644 2.20312 A5 1.82086 0.00430 0.00000 -0.00860 -0.00869 1.81216 A6 2.27243 -0.00271 0.00000 -0.00979 -0.00986 2.26257 A7 2.26865 -0.00245 0.00000 0.00440 0.00436 2.27302 A8 1.80931 0.00498 0.00000 -0.00577 -0.00581 1.80351 A9 2.20228 -0.00260 0.00000 0.00027 0.00024 2.20252 A10 2.15534 -0.00084 0.00000 -0.02447 -0.02451 2.13083 A11 2.08692 0.00018 0.00000 0.00748 0.00739 2.09431 A12 1.98733 0.00073 0.00000 0.00928 0.00915 1.99649 A13 2.22706 -0.00031 0.00000 -0.00385 -0.00388 2.22318 A14 1.92634 -0.00045 0.00000 -0.00420 -0.00423 1.92211 A15 2.12692 0.00082 0.00000 0.00904 0.00901 2.13593 A16 2.03032 0.00274 0.00000 0.01233 0.01233 2.04265 A17 2.26890 -0.00033 0.00000 -0.00236 -0.00236 2.26654 A18 1.88194 -0.00003 0.00000 0.00276 0.00276 1.88470 A19 2.13234 0.00036 0.00000 -0.00041 -0.00041 2.13193 A20 2.04778 -0.00031 0.00000 -0.00240 -0.00240 2.04538 A21 1.87422 0.00004 0.00000 0.00153 0.00153 1.87574 A22 1.80192 -0.00010 0.00000 -0.00139 -0.00139 1.80053 A23 1.93808 0.00004 0.00000 -0.00112 -0.00112 1.93696 A24 1.95173 0.00002 0.00000 0.00062 0.00062 1.95235 A25 1.93885 -0.00004 0.00000 -0.00058 -0.00058 1.93827 A26 1.95316 0.00003 0.00000 0.00091 0.00091 1.95408 A27 1.94548 -0.00061 0.00000 -0.00233 -0.00235 1.94312 A28 1.88439 -0.00195 0.00000 -0.01686 -0.01686 1.86753 A29 1.77772 0.00330 0.00000 0.02178 0.02180 1.79952 A30 1.93762 0.00034 0.00000 0.00312 0.00307 1.94070 A31 1.96271 -0.00092 0.00000 -0.00810 -0.00811 1.95460 A32 1.94889 -0.00004 0.00000 0.00300 0.00306 1.95195 D1 0.69593 -0.00161 0.00000 -0.02646 -0.02666 0.66928 D2 -2.36681 -0.00146 0.00000 -0.00316 -0.00312 -2.36993 D3 -2.10015 -0.00188 0.00000 0.00032 0.00028 -2.09987 D4 1.12029 -0.00173 0.00000 0.02362 0.02382 1.14411 D5 0.60133 0.00038 0.00000 0.04359 0.04347 0.64480 D6 -2.45924 -0.00048 0.00000 0.02924 0.02916 -2.43008 D7 -2.86480 0.00066 0.00000 0.02178 0.02186 -2.84294 D8 0.35782 -0.00020 0.00000 0.00743 0.00754 0.36536 D9 -2.67101 -0.00025 0.00000 -0.01506 -0.01493 -2.68594 D10 0.39072 -0.00117 0.00000 -0.03007 -0.02996 0.36076 D11 0.55486 -0.00019 0.00000 0.00817 0.00806 0.56292 D12 -2.66659 -0.00111 0.00000 -0.00684 -0.00697 -2.67357 D13 0.99784 -0.00039 0.00000 0.03995 0.03983 1.03767 D14 -2.51114 0.00001 0.00000 0.01658 0.01668 -2.49446 D15 -2.21956 -0.00127 0.00000 0.02598 0.02588 -2.19367 D16 0.55465 -0.00087 0.00000 0.00260 0.00273 0.55738 D17 0.22487 0.00012 0.00000 0.01792 0.01802 0.24289 D18 -2.91330 -0.00012 0.00000 0.02009 0.02019 -2.89311 D19 3.03275 0.00018 0.00000 -0.01017 -0.01027 3.02249 D20 -0.10542 -0.00006 0.00000 -0.00800 -0.00810 -0.11351 D21 -3.10224 0.00053 0.00000 0.01951 0.01955 -3.08269 D22 0.11493 -0.00022 0.00000 0.00678 0.00674 0.12168 D23 -0.55590 0.00041 0.00000 0.06461 0.06458 -0.49132 D24 1.57667 -0.00086 0.00000 0.05575 0.05584 1.63251 D25 -2.65253 -0.00012 0.00000 0.06265 0.06259 -2.58994 D26 -3.07816 0.00014 0.00000 0.00183 0.00183 -3.07633 D27 0.06653 -0.00007 0.00000 0.00380 0.00380 0.07033 D28 1.56492 -0.00005 0.00000 -0.02905 -0.02905 1.53587 D29 -2.65376 -0.00005 0.00000 -0.02835 -0.02835 -2.68211 D30 -0.55792 -0.00005 0.00000 -0.02864 -0.02864 -0.58656 Item Value Threshold Converged? Maximum Force 0.011053 0.000450 NO RMS Force 0.001866 0.000300 NO Maximum Displacement 0.232953 0.001800 NO RMS Displacement 0.054787 0.001200 NO Predicted change in Energy=-2.551429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321095 1.330809 0.900021 2 1 0 1.541412 1.684705 1.911552 3 6 0 1.374620 2.228237 -0.202788 4 1 0 2.092388 3.016361 -0.346828 5 6 0 0.233014 1.926931 -0.931233 6 1 0 0.024693 2.049989 -1.981604 7 6 0 -0.600257 1.276502 0.019311 8 1 0 -0.925112 1.769942 0.943812 9 6 0 1.429180 -0.149235 0.785538 10 8 0 1.113892 -0.975386 1.612544 11 8 0 2.036826 -0.489252 -0.401252 12 6 0 -1.451574 0.137864 -0.398246 13 8 0 -1.420249 -0.522859 -1.410218 14 8 0 -2.373475 -0.092207 0.599231 15 6 0 -3.263165 -1.228678 0.431811 16 1 0 -2.761314 -2.104411 0.856326 17 1 0 -4.145331 -0.942501 1.013561 18 1 0 -3.503217 -1.386616 -0.625780 19 6 0 2.151331 -1.907247 -0.702733 20 1 0 2.199705 -2.507173 0.213604 21 1 0 1.278698 -2.177667 -1.307627 22 1 0 3.080051 -1.964176 -1.279458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094064 0.000000 3 C 1.422825 2.189447 0.000000 4 H 2.233968 2.679022 1.075675 0.000000 5 C 2.211961 3.138790 1.387329 2.232859 0.000000 6 H 3.240624 4.194106 2.240148 2.807442 1.077878 7 C 2.114283 2.886857 2.203467 3.226686 1.421595 8 H 2.289149 2.650948 2.610267 3.510644 2.209455 9 C 1.488394 2.154956 2.575294 3.426820 2.947640 10 O 2.422634 2.710767 3.691424 4.553091 3.958559 11 O 2.349085 3.212566 2.804043 3.506476 3.061463 12 C 3.285773 4.084831 3.520687 4.565967 2.514492 13 O 4.035871 4.967789 4.103378 5.098578 2.994024 14 O 3.970554 4.495102 4.480615 5.522876 3.634972 15 C 5.271208 5.810455 5.819109 6.878124 4.902961 16 H 5.335607 5.829609 6.082722 7.157395 5.330392 17 H 5.921371 6.328320 6.480968 7.512149 5.584421 18 H 5.743383 6.428012 6.085999 7.125645 5.003230 19 C 3.707171 4.484262 4.237388 4.936807 4.293376 20 H 3.996651 4.570362 4.824754 5.552929 4.983954 21 H 4.145468 5.034883 4.543332 5.344451 4.252394 22 H 4.324463 5.085694 4.652316 5.162463 4.834004 6 7 8 9 10 6 H 0.000000 7 C 2.234392 0.000000 8 H 3.088464 1.097140 0.000000 9 C 3.803452 2.595851 3.041543 0.000000 10 O 4.822567 3.247721 3.484475 1.210731 0.000000 11 O 3.604711 3.201400 3.960584 1.375978 2.267930 12 C 2.888357 1.481753 2.177604 3.127701 3.444447 13 O 3.005643 2.440008 3.323184 3.616654 3.970358 14 O 4.123218 2.313866 2.384133 3.807644 3.737451 15 C 5.232996 3.679289 3.836712 4.827880 4.540585 16 H 5.751062 4.098943 4.288345 4.624712 4.106554 17 H 5.942651 4.298844 4.210940 5.635285 5.293325 18 H 5.108293 3.991932 4.367391 5.277450 5.147514 19 C 4.670956 4.269525 5.069254 2.413931 2.702805 20 H 5.506119 4.711022 5.347092 2.545719 2.341451 21 H 4.460925 4.150002 5.050680 2.918651 3.162284 22 H 5.093304 5.072816 5.909983 3.206805 3.634166 11 12 13 14 15 11 O 0.000000 12 C 3.544322 0.000000 13 O 3.601459 1.208976 0.000000 14 O 4.539754 1.377605 2.265389 0.000000 15 C 5.415778 2.416257 2.699554 1.452978 0.000000 16 H 5.216549 2.883950 3.071967 2.065304 1.094977 17 H 6.358159 3.227493 3.671086 2.008517 1.094782 18 H 5.616738 2.566135 2.387503 2.110086 1.095933 19 C 1.454205 4.154048 3.895286 5.046123 5.573546 20 H 2.115793 4.549991 4.436030 5.186014 5.614723 21 H 2.060830 3.693649 3.167527 4.617750 4.955274 22 H 2.008722 5.072547 4.727282 6.064214 6.611036 16 17 18 19 20 16 H 0.000000 17 H 1.813908 0.000000 18 H 1.806181 1.815761 0.000000 19 C 5.157869 6.597299 5.678987 0.000000 20 H 5.018666 6.583890 5.872268 1.096323 0.000000 21 H 4.583639 6.027739 4.894628 1.095679 1.808582 22 H 6.221156 7.649046 6.640805 1.094702 1.816339 21 22 21 H 0.000000 22 H 1.814179 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488343 1.036901 0.947100 2 1 0 1.759036 1.286979 1.977228 3 6 0 1.671382 1.988122 -0.095064 4 1 0 2.496506 2.670979 -0.194832 5 6 0 0.497268 1.905488 -0.829441 6 1 0 0.308126 2.127034 -1.867209 7 6 0 -0.421185 1.321866 0.085306 8 1 0 -0.669495 1.794946 1.043562 9 6 0 1.378795 -0.432191 0.734768 10 8 0 0.946949 -1.256587 1.509203 11 8 0 1.929023 -0.777652 -0.478171 12 6 0 -1.430223 0.349761 -0.396818 13 8 0 -1.496831 -0.239841 -1.450172 14 8 0 -2.374858 0.190876 0.593241 15 6 0 -3.421290 -0.790096 0.361254 16 1 0 -3.052424 -1.755859 0.722107 17 1 0 -4.251564 -0.417604 0.969893 18 1 0 -3.682906 -0.840812 -0.701785 19 6 0 1.834711 -2.174024 -0.873095 20 1 0 1.795779 -2.834064 0.001408 21 1 0 0.931317 -2.273583 -1.485043 22 1 0 2.744556 -2.327348 -1.462201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603808 0.7338134 0.6124273 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.1803209495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.006542 0.007901 0.004628 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150445570757 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9962 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 0.000023439 -0.004751208 -0.000670060 2 1 0.000326526 0.000236526 0.000397129 3 6 0.000248419 0.000709771 -0.000958491 4 1 -0.000074244 0.000192110 0.000423689 5 6 -0.000158858 0.001038704 -0.001313860 6 1 0.000583210 -0.000343911 -0.000108250 7 6 0.000527361 0.001028413 0.001985520 8 1 -0.000212016 -0.000470128 -0.000176841 9 6 -0.000196704 0.002652744 0.000380774 10 8 -0.000001227 0.000259381 -0.000254634 11 8 -0.000155287 0.000713143 0.000574964 12 6 -0.000845279 -0.000552538 0.000018326 13 8 0.000110729 -0.000434174 -0.000293660 14 8 -0.000237515 -0.000107234 -0.000038802 15 6 0.000085671 -0.000023591 0.000036893 16 1 -0.000025345 0.000009314 -0.000034966 17 1 0.000052730 0.000010564 0.000022854 18 1 -0.000023873 0.000004620 0.000007166 19 6 0.000109164 -0.000198980 -0.000048117 20 1 0.000108906 0.000087181 -0.000086516 21 1 -0.000243511 0.000140567 0.000076969 22 1 -0.000002295 -0.000201274 0.000059911 ------------------------------------------------------------------- Cartesian Forces: Max 0.004751208 RMS 0.000814113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003515153 RMS 0.000530433 Search for a saddle point. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11539 -0.00255 0.00047 0.00157 0.00526 Eigenvalues --- 0.01431 0.01529 0.02384 0.02684 0.04044 Eigenvalues --- 0.04663 0.05062 0.05918 0.05986 0.06014 Eigenvalues --- 0.06031 0.06049 0.07725 0.07911 0.09939 Eigenvalues --- 0.10441 0.11001 0.11330 0.11383 0.12019 Eigenvalues --- 0.13119 0.13778 0.14184 0.14275 0.14519 Eigenvalues --- 0.14735 0.14893 0.16284 0.16543 0.17838 Eigenvalues --- 0.20944 0.21371 0.24764 0.25793 0.25883 Eigenvalues --- 0.25967 0.26245 0.26261 0.26743 0.26960 Eigenvalues --- 0.27653 0.27677 0.31942 0.33439 0.35611 Eigenvalues --- 0.37109 0.37330 0.40174 0.50097 0.51037 Eigenvalues --- 0.75417 0.91608 0.92486 1.33607 1.71997 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.40903 -0.40429 -0.34512 -0.34270 0.24306 D2 D14 A5 A8 D19 1 -0.18435 -0.18026 0.17542 0.17380 0.15983 RFO step: Lambda0=3.225187765D-08 Lambda=-2.58518895D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12032426 RMS(Int)= 0.02473926 Iteration 2 RMS(Cart)= 0.04530806 RMS(Int)= 0.00193573 Iteration 3 RMS(Cart)= 0.00211525 RMS(Int)= 0.00006802 Iteration 4 RMS(Cart)= 0.00000458 RMS(Int)= 0.00006796 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06748 0.00051 0.00000 0.01043 0.01043 2.07792 R2 2.68875 0.00100 0.00000 0.00349 0.00349 2.69224 R3 2.81266 -0.00352 0.00000 -0.04387 -0.04387 2.76879 R4 2.03273 0.00003 0.00000 0.00104 0.00104 2.03377 R5 2.62167 0.00003 0.00000 0.00523 0.00523 2.62690 R6 2.03689 -0.00005 0.00000 -0.00284 -0.00284 2.03406 R7 2.68642 0.00160 0.00000 0.00237 0.00237 2.68879 R8 2.07329 -0.00030 0.00000 -0.00896 -0.00896 2.06433 R9 2.80011 0.00143 0.00000 0.01777 0.01777 2.81787 R10 2.28795 -0.00035 0.00000 0.00197 0.00197 2.28993 R11 2.60022 -0.00071 0.00000 -0.00289 -0.00289 2.59733 R12 2.74805 0.00017 0.00000 0.00477 0.00477 2.75282 R13 2.28463 0.00049 0.00000 0.00136 0.00136 2.28599 R14 2.60330 0.00011 0.00000 -0.00131 -0.00131 2.60198 R15 2.74573 -0.00006 0.00000 -0.00027 -0.00027 2.74546 R16 2.06921 -0.00003 0.00000 -0.00016 -0.00016 2.06904 R17 2.06884 -0.00003 0.00000 0.00022 0.00022 2.06906 R18 2.07101 0.00000 0.00000 -0.00204 -0.00204 2.06897 R19 2.07175 -0.00012 0.00000 0.00106 0.00106 2.07281 R20 2.07053 0.00012 0.00000 0.00319 0.00319 2.07372 R21 2.06869 -0.00002 0.00000 -0.00214 -0.00214 2.06655 A1 2.10019 -0.00041 0.00000 -0.02136 -0.02136 2.07884 A2 1.95859 -0.00013 0.00000 0.00885 0.00884 1.96743 A3 2.17105 0.00058 0.00000 0.01045 0.01045 2.18150 A4 2.20312 -0.00004 0.00000 -0.01071 -0.01077 2.19235 A5 1.81216 -0.00043 0.00000 0.00693 0.00687 1.81903 A6 2.26257 0.00049 0.00000 0.00172 0.00164 2.26421 A7 2.27302 -0.00015 0.00000 -0.01434 -0.01441 2.25860 A8 1.80351 -0.00058 0.00000 -0.00769 -0.00779 1.79571 A9 2.20252 0.00069 0.00000 0.01976 0.01962 2.22214 A10 2.13083 0.00047 0.00000 0.00575 0.00569 2.13652 A11 2.09431 -0.00008 0.00000 -0.00776 -0.00780 2.08651 A12 1.99649 -0.00036 0.00000 -0.00325 -0.00328 1.99321 A13 2.22318 0.00011 0.00000 0.00220 0.00212 2.22530 A14 1.92211 -0.00027 0.00000 -0.00208 -0.00215 1.91996 A15 2.13593 0.00017 0.00000 0.00124 0.00116 2.13709 A16 2.04265 -0.00056 0.00000 -0.00166 -0.00166 2.04099 A17 2.26654 -0.00001 0.00000 -0.00231 -0.00234 2.26420 A18 1.88470 0.00015 0.00000 0.00356 0.00353 1.88823 A19 2.13193 -0.00014 0.00000 -0.00118 -0.00122 2.13071 A20 2.04538 0.00007 0.00000 -0.00385 -0.00385 2.04153 A21 1.87574 0.00004 0.00000 0.01884 0.01885 1.89460 A22 1.80053 -0.00007 0.00000 -0.00819 -0.00821 1.79232 A23 1.93696 0.00003 0.00000 -0.01159 -0.01160 1.92536 A24 1.95235 0.00000 0.00000 0.00020 0.00021 1.95255 A25 1.93827 -0.00001 0.00000 -0.00205 -0.00203 1.93625 A26 1.95408 0.00002 0.00000 0.00287 0.00282 1.95689 A27 1.94312 -0.00007 0.00000 0.01032 0.01030 1.95342 A28 1.86753 -0.00036 0.00000 -0.03048 -0.03044 1.83709 A29 1.79952 0.00038 0.00000 0.01627 0.01627 1.81579 A30 1.94070 0.00006 0.00000 0.00358 0.00359 1.94429 A31 1.95460 -0.00014 0.00000 -0.01072 -0.01077 1.94383 A32 1.95195 0.00013 0.00000 0.01106 0.01115 1.96310 D1 0.66928 -0.00011 0.00000 -0.03025 -0.03019 0.63909 D2 -2.36993 -0.00026 0.00000 -0.01090 -0.01093 -2.38087 D3 -2.09987 -0.00020 0.00000 -0.02482 -0.02478 -2.12465 D4 1.14411 -0.00035 0.00000 -0.00546 -0.00552 1.13859 D5 0.64480 0.00010 0.00000 0.05757 0.05759 0.70239 D6 -2.43008 -0.00014 0.00000 0.03449 0.03450 -2.39558 D7 -2.84294 0.00012 0.00000 0.04675 0.04674 -2.79621 D8 0.36536 -0.00012 0.00000 0.02366 0.02364 0.38901 D9 -2.68594 0.00046 0.00000 0.01642 0.01621 -2.66973 D10 0.36076 0.00008 0.00000 -0.00818 -0.00805 0.35271 D11 0.56292 0.00035 0.00000 0.03770 0.03757 0.60049 D12 -2.67357 -0.00002 0.00000 0.01310 0.01331 -2.66026 D13 1.03767 0.00036 0.00000 0.03969 0.03988 1.07755 D14 -2.49446 0.00036 0.00000 0.02290 0.02305 -2.47142 D15 -2.19367 -0.00005 0.00000 0.01403 0.01388 -2.17979 D16 0.55738 -0.00005 0.00000 -0.00276 -0.00295 0.55443 D17 0.24289 0.00008 0.00000 0.15904 0.15901 0.40190 D18 -2.89311 -0.00010 0.00000 0.14280 0.14278 -2.75034 D19 3.02249 0.00025 0.00000 0.14552 0.14554 -3.11515 D20 -0.11351 0.00006 0.00000 0.12928 0.12931 0.01579 D21 -3.08269 0.00029 0.00000 0.09552 0.09551 -2.98718 D22 0.12168 0.00007 0.00000 0.07375 0.07375 0.19543 D23 -0.49132 -0.00005 0.00000 0.29002 0.29008 -0.20124 D24 1.63251 -0.00025 0.00000 0.28087 0.28094 1.91345 D25 -2.58994 -0.00008 0.00000 0.28801 0.28788 -2.30207 D26 -3.07633 0.00011 0.00000 0.00162 0.00163 -3.07470 D27 0.07033 -0.00006 0.00000 -0.01310 -0.01310 0.05723 D28 1.53587 -0.00003 0.00000 -0.26052 -0.26053 1.27534 D29 -2.68211 -0.00005 0.00000 -0.25605 -0.25610 -2.93821 D30 -0.58656 -0.00006 0.00000 -0.26310 -0.26303 -0.84960 Item Value Threshold Converged? Maximum Force 0.003515 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.756957 0.001800 NO RMS Displacement 0.153340 0.001200 NO Predicted change in Energy=-9.927813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359120 1.347023 0.884476 2 1 0 1.616125 1.735649 1.880472 3 6 0 1.366111 2.235540 -0.229155 4 1 0 2.061420 3.042541 -0.382636 5 6 0 0.209576 1.913789 -0.930058 6 1 0 -0.005792 2.021098 -1.979195 7 6 0 -0.580373 1.249207 0.049129 8 1 0 -0.917224 1.743078 0.963436 9 6 0 1.479850 -0.110562 0.797160 10 8 0 1.159332 -0.928631 1.631686 11 8 0 2.081849 -0.462407 -0.387284 12 6 0 -1.400876 0.068348 -0.345697 13 8 0 -1.267247 -0.688514 -1.279861 14 8 0 -2.415326 -0.076952 0.573902 15 6 0 -3.285609 -1.229827 0.418298 16 1 0 -2.733473 -2.126214 0.719000 17 1 0 -4.106645 -1.006189 1.107272 18 1 0 -3.627851 -1.310542 -0.618552 19 6 0 2.099834 -1.879822 -0.722954 20 1 0 1.799141 -2.505629 0.126225 21 1 0 1.404020 -1.986073 -1.564838 22 1 0 3.137247 -2.070981 -1.011279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099585 0.000000 3 C 1.424671 2.182412 0.000000 4 H 2.230153 2.651021 1.076225 0.000000 5 C 2.221533 3.147887 1.390094 2.236756 0.000000 6 H 3.243143 4.196323 2.233997 2.804588 1.076377 7 C 2.114003 2.900870 2.199795 3.222040 1.422848 8 H 2.311890 2.694228 2.622672 3.517504 2.210009 9 C 1.465180 2.144908 2.563290 3.416460 2.948707 10 O 2.403506 2.714579 3.676611 4.543288 3.942578 11 O 2.326746 3.192345 2.795748 3.505011 3.073486 12 C 3.281146 4.103415 3.516607 4.564503 2.518072 13 O 3.965548 4.917124 4.072917 5.079942 3.012532 14 O 4.046061 4.609256 4.504641 5.539626 3.621472 15 C 5.332072 5.912614 5.836649 6.890961 4.890471 16 H 5.370296 5.931442 6.060568 7.135869 5.263322 17 H 5.954984 6.392621 6.499685 7.527089 5.595244 18 H 5.847361 6.559244 6.137262 7.167482 5.021872 19 C 3.680356 4.481454 4.209322 4.934263 4.243519 20 H 3.951139 4.593400 4.774149 5.577627 4.813908 21 H 4.136506 5.076058 4.428036 5.207373 4.127779 22 H 4.293993 5.016619 4.721734 5.263146 4.945326 6 7 8 9 10 6 H 0.000000 7 C 2.245008 0.000000 8 H 3.093070 1.092398 0.000000 9 C 3.802533 2.579348 3.034730 0.000000 10 O 4.805921 3.205314 3.449155 1.211776 0.000000 11 O 3.613893 3.194918 3.960182 1.374447 2.268180 12 C 2.903069 1.491154 2.180016 3.104305 3.385066 13 O 3.069583 2.448015 3.326792 3.492075 3.797769 14 O 4.089740 2.324034 2.389259 3.901713 3.823931 15 C 5.203238 3.687845 3.839869 4.909775 4.617416 16 H 5.649841 4.059314 4.281347 4.671301 4.173863 17 H 5.958837 4.317530 4.213261 5.666325 5.292593 18 H 5.105927 4.035497 4.378902 5.434409 5.303447 19 C 4.607492 4.191711 5.007190 2.413588 2.708068 20 H 5.308657 4.445990 5.111856 2.507678 2.272156 21 H 4.268100 4.124286 5.068225 3.017006 3.375769 22 H 5.249826 5.095961 5.906377 3.140169 3.493190 11 12 13 14 15 11 O 0.000000 12 C 3.523180 0.000000 13 O 3.473364 1.209694 0.000000 14 O 4.614871 1.376910 2.264626 0.000000 15 C 5.481560 2.412709 2.692684 1.452834 0.000000 16 H 5.213390 2.779478 2.865702 2.078881 1.094891 17 H 6.389589 3.253757 3.723104 2.002130 1.094897 18 H 5.776979 2.633478 2.529170 2.100930 1.094852 19 C 1.456730 4.024010 3.614774 5.031783 5.543279 20 H 2.125646 4.133785 3.831673 4.884733 5.250491 21 H 2.041481 3.684344 2.983376 4.775599 5.147558 22 H 2.022560 5.061057 4.624167 6.109011 6.633575 16 17 18 19 20 16 H 0.000000 17 H 1.814060 0.000000 18 H 1.803962 1.816685 0.000000 19 C 5.049831 6.529421 5.756852 0.000000 20 H 4.586929 6.171635 5.606707 1.096885 0.000000 21 H 4.728044 6.202239 5.164447 1.097368 1.812665 22 H 6.120643 7.622074 6.819021 1.093572 1.809244 21 22 21 H 0.000000 22 H 1.821460 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533010 1.047544 0.897347 2 1 0 1.846835 1.350682 1.906658 3 6 0 1.698930 1.960690 -0.183542 4 1 0 2.523208 2.641387 -0.307955 5 6 0 0.508598 1.867218 -0.895394 6 1 0 0.321135 2.047092 -1.939948 7 6 0 -0.389473 1.313634 0.059336 8 1 0 -0.642165 1.825166 0.990903 9 6 0 1.402587 -0.405108 0.757539 10 8 0 0.941546 -1.185195 1.562094 11 8 0 1.942472 -0.812697 -0.438914 12 6 0 -1.397883 0.305820 -0.377654 13 8 0 -1.390367 -0.429068 -1.338509 14 8 0 -2.427741 0.304117 0.536278 15 6 0 -3.481836 -0.676107 0.339370 16 1 0 -3.093372 -1.664033 0.607483 17 1 0 -4.256508 -0.339562 1.036092 18 1 0 -3.826600 -0.660022 -0.699658 19 6 0 1.719209 -2.199350 -0.825449 20 1 0 1.310572 -2.794070 0.000674 21 1 0 1.020562 -2.154680 -1.670502 22 1 0 2.710207 -2.555273 -1.120647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2877958 0.7362807 0.6134789 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1236677315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 0.021943 0.001928 0.008747 Ang= 2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.149903735302 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9962 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 -0.000276398 0.012230854 0.001464902 2 1 -0.000812004 -0.000514252 -0.000600682 3 6 -0.001951872 0.001312059 -0.000648134 4 1 -0.000022700 -0.000201086 -0.000458209 5 6 0.004120091 -0.000150372 0.002065316 6 1 -0.000877451 -0.000358597 -0.000043612 7 6 -0.002845495 -0.002611521 -0.003013190 8 1 0.000211898 0.000363308 0.001464259 9 6 -0.000809806 -0.009223767 -0.000312443 10 8 0.000120152 -0.001265989 0.000743505 11 8 -0.000357526 -0.002612778 -0.001364092 12 6 0.001942046 0.000546867 0.000070889 13 8 -0.000340893 0.001369878 0.001046798 14 8 0.000353477 0.000701953 0.000056065 15 6 0.000060404 -0.000131706 -0.000198376 16 1 -0.000022425 -0.000046739 -0.000012866 17 1 -0.000010468 0.000077591 0.000043170 18 1 0.000028070 -0.000020065 -0.000012590 19 6 0.001424791 0.000801488 -0.000280104 20 1 -0.000065626 0.000309718 0.000021217 21 1 0.000183508 -0.000033375 0.000528265 22 1 -0.000051773 -0.000543467 -0.000560088 ------------------------------------------------------------------- Cartesian Forces: Max 0.012230854 RMS 0.002188936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012612507 RMS 0.001602095 Search for a saddle point. Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11537 -0.00032 0.00113 0.00156 0.00525 Eigenvalues --- 0.01472 0.01530 0.02386 0.02692 0.04045 Eigenvalues --- 0.04664 0.05076 0.05926 0.05986 0.06014 Eigenvalues --- 0.06032 0.06049 0.07744 0.07991 0.09961 Eigenvalues --- 0.10494 0.11042 0.11333 0.11384 0.12032 Eigenvalues --- 0.13120 0.13775 0.14180 0.14276 0.14523 Eigenvalues --- 0.14730 0.14893 0.16293 0.16557 0.17844 Eigenvalues --- 0.20944 0.21371 0.24769 0.25796 0.25883 Eigenvalues --- 0.25985 0.26243 0.26261 0.26751 0.26960 Eigenvalues --- 0.27653 0.27676 0.32268 0.33449 0.35647 Eigenvalues --- 0.37125 0.37336 0.40222 0.50097 0.51060 Eigenvalues --- 0.75425 0.91636 0.92492 1.33604 1.72000 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.40762 -0.40535 -0.34382 -0.34247 0.24287 D2 D14 A5 A8 D19 1 -0.18494 -0.18120 0.17568 0.17446 0.15696 RFO step: Lambda0=1.420142331D-05 Lambda=-1.20998734D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11989067 RMS(Int)= 0.04878316 Iteration 2 RMS(Cart)= 0.07465086 RMS(Int)= 0.01221819 Iteration 3 RMS(Cart)= 0.02113842 RMS(Int)= 0.00052973 Iteration 4 RMS(Cart)= 0.00060730 RMS(Int)= 0.00004481 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00004481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07792 -0.00092 0.00000 -0.00991 -0.00991 2.06800 R2 2.69224 0.00025 0.00000 -0.00146 -0.00146 2.69078 R3 2.76879 0.01261 0.00000 0.05588 0.05588 2.82467 R4 2.03377 -0.00010 0.00000 -0.00140 -0.00140 2.03238 R5 2.62690 -0.00286 0.00000 -0.00550 -0.00550 2.62140 R6 2.03406 0.00018 0.00000 0.00226 0.00226 2.03632 R7 2.68879 -0.00015 0.00000 0.00132 0.00132 2.69011 R8 2.06433 0.00132 0.00000 0.01068 0.01068 2.07501 R9 2.81787 -0.00335 0.00000 -0.01652 -0.01652 2.80135 R10 2.28993 0.00133 0.00000 -0.00118 -0.00118 2.28875 R11 2.59733 0.00245 0.00000 0.00025 0.00025 2.59758 R12 2.75282 -0.00043 0.00000 -0.00395 -0.00395 2.74887 R13 2.28599 -0.00170 0.00000 -0.00308 -0.00308 2.28291 R14 2.60198 -0.00045 0.00000 0.00387 0.00387 2.60586 R15 2.74546 0.00008 0.00000 -0.00011 -0.00011 2.74535 R16 2.06904 0.00002 0.00000 -0.00005 -0.00005 2.06900 R17 2.06906 0.00005 0.00000 0.00116 0.00116 2.07021 R18 2.06897 0.00000 0.00000 -0.00325 -0.00325 2.06572 R19 2.07281 -0.00014 0.00000 -0.00097 -0.00097 2.07184 R20 2.07372 -0.00052 0.00000 -0.00154 -0.00154 2.07219 R21 2.06655 0.00019 0.00000 -0.00013 -0.00013 2.06643 A1 2.07884 0.00007 0.00000 0.01768 0.01768 2.09652 A2 1.96743 -0.00045 0.00000 -0.01418 -0.01418 1.95325 A3 2.18150 0.00046 0.00000 -0.00317 -0.00317 2.17833 A4 2.19235 0.00106 0.00000 0.00385 0.00383 2.19618 A5 1.81903 -0.00138 0.00000 -0.00984 -0.00985 1.80918 A6 2.26421 0.00033 0.00000 0.00718 0.00717 2.27138 A7 2.25860 0.00097 0.00000 0.01496 0.01496 2.27357 A8 1.79571 0.00007 0.00000 0.00544 0.00544 1.80115 A9 2.22214 -0.00097 0.00000 -0.01957 -0.01958 2.20255 A10 2.13652 -0.00014 0.00000 -0.00287 -0.00289 2.13362 A11 2.08651 0.00037 0.00000 0.00755 0.00754 2.09405 A12 1.99321 -0.00011 0.00000 -0.00109 -0.00110 1.99210 A13 2.22530 -0.00003 0.00000 -0.00567 -0.00573 2.21957 A14 1.91996 0.00118 0.00000 0.00282 0.00276 1.92271 A15 2.13709 -0.00118 0.00000 0.00209 0.00203 2.13911 A16 2.04099 0.00156 0.00000 0.00607 0.00607 2.04707 A17 2.26420 0.00015 0.00000 0.00551 0.00550 2.26970 A18 1.88823 -0.00056 0.00000 -0.00275 -0.00276 1.88547 A19 2.13071 0.00041 0.00000 -0.00269 -0.00270 2.12801 A20 2.04153 -0.00043 0.00000 -0.01048 -0.01048 2.03106 A21 1.89460 0.00009 0.00000 0.03342 0.03347 1.92806 A22 1.79232 -0.00012 0.00000 -0.01307 -0.01314 1.77918 A23 1.92536 0.00000 0.00000 -0.02121 -0.02124 1.90412 A24 1.95255 0.00002 0.00000 -0.00080 -0.00078 1.95177 A25 1.93625 -0.00003 0.00000 -0.00235 -0.00227 1.93398 A26 1.95689 0.00004 0.00000 0.00402 0.00385 1.96075 A27 1.95342 -0.00061 0.00000 -0.01316 -0.01315 1.94028 A28 1.83709 -0.00010 0.00000 0.01129 0.01129 1.84838 A29 1.81579 0.00119 0.00000 0.00874 0.00873 1.82452 A30 1.94429 -0.00014 0.00000 -0.00440 -0.00438 1.93991 A31 1.94383 0.00005 0.00000 0.00428 0.00430 1.94813 A32 1.96310 -0.00034 0.00000 -0.00604 -0.00608 1.95702 D1 0.63909 0.00035 0.00000 0.00543 0.00542 0.64451 D2 -2.38087 0.00027 0.00000 -0.00445 -0.00444 -2.38531 D3 -2.12465 0.00021 0.00000 0.00702 0.00701 -2.11764 D4 1.13859 0.00014 0.00000 -0.00286 -0.00285 1.13573 D5 0.70239 -0.00076 0.00000 -0.02898 -0.02896 0.67342 D6 -2.39558 0.00014 0.00000 -0.00912 -0.00914 -2.40473 D7 -2.79621 -0.00054 0.00000 -0.02458 -0.02456 -2.82077 D8 0.38901 0.00036 0.00000 -0.00472 -0.00474 0.38427 D9 -2.66973 -0.00008 0.00000 0.00769 0.00765 -2.66208 D10 0.35271 0.00040 0.00000 0.01339 0.01345 0.36616 D11 0.60049 -0.00022 0.00000 -0.00234 -0.00240 0.59809 D12 -2.66026 0.00026 0.00000 0.00336 0.00340 -2.65685 D13 1.07755 -0.00093 0.00000 -0.02573 -0.02568 1.05187 D14 -2.47142 -0.00060 0.00000 -0.01546 -0.01540 -2.48682 D15 -2.17979 -0.00028 0.00000 -0.01703 -0.01709 -2.19688 D16 0.55443 0.00005 0.00000 -0.00676 -0.00681 0.54762 D17 0.40190 -0.00043 0.00000 0.01502 0.01500 0.41691 D18 -2.75034 0.00003 0.00000 0.02286 0.02286 -2.72748 D19 -3.11515 -0.00015 0.00000 0.02388 0.02388 -3.09127 D20 0.01579 0.00031 0.00000 0.03172 0.03173 0.04753 D21 -2.98718 -0.00158 0.00000 -0.10681 -0.10685 -3.09402 D22 0.19543 -0.00077 0.00000 -0.08792 -0.08788 0.10755 D23 -0.20124 -0.00002 0.00000 -0.08972 -0.08973 -0.29096 D24 1.91345 -0.00060 0.00000 -0.09530 -0.09535 1.81810 D25 -2.30207 -0.00050 0.00000 -0.09330 -0.09325 -2.39531 D26 -3.07470 -0.00025 0.00000 -0.02189 -0.02188 -3.09658 D27 0.05723 0.00016 0.00000 -0.01472 -0.01473 0.04250 D28 1.27534 0.00003 0.00000 -0.44667 -0.44672 0.82862 D29 -2.93821 0.00003 0.00000 -0.43949 -0.43966 2.90531 D30 -0.84960 0.00001 0.00000 -0.45202 -0.45181 -1.30140 Item Value Threshold Converged? Maximum Force 0.012613 0.000450 NO RMS Force 0.001602 0.000300 NO Maximum Displacement 0.886643 0.001800 NO RMS Displacement 0.188956 0.001200 NO Predicted change in Energy=-8.720900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331823 1.348081 0.873634 2 1 0 1.573824 1.719273 1.874250 3 6 0 1.346460 2.234826 -0.240346 4 1 0 2.040884 3.041617 -0.393758 5 6 0 0.200575 1.895127 -0.944497 6 1 0 -0.022393 1.981191 -1.995232 7 6 0 -0.600630 1.241862 0.034176 8 1 0 -0.932791 1.746305 0.951192 9 6 0 1.463536 -0.138095 0.783003 10 8 0 1.158126 -0.952569 1.625766 11 8 0 2.074066 -0.488537 -0.397637 12 6 0 -1.424959 0.069760 -0.345567 13 8 0 -1.293143 -0.710111 -1.258717 14 8 0 -2.459901 -0.035432 0.559619 15 6 0 -3.353786 -1.167877 0.389042 16 1 0 -2.780795 -2.090389 0.249809 17 1 0 -3.902470 -1.168342 1.337243 18 1 0 -4.006040 -0.982701 -0.468404 19 6 0 2.225976 -1.908575 -0.674038 20 1 0 2.091331 -2.505615 0.235602 21 1 0 1.463499 -2.152068 -1.423553 22 1 0 3.240017 -2.003801 -1.072040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094340 0.000000 3 C 1.423897 2.188380 0.000000 4 H 2.230945 2.666571 1.075487 0.000000 5 C 2.210109 3.140394 1.387183 2.237072 0.000000 6 H 3.234984 4.193972 2.240025 2.818924 1.077574 7 C 2.109584 2.888260 2.202839 3.224878 1.423546 8 H 2.300668 2.671308 2.617900 3.511334 2.213662 9 C 1.494752 2.157035 2.586833 3.439283 2.951833 10 O 2.426698 2.715380 3.698287 4.561936 3.953798 11 O 2.353767 3.207201 2.823270 3.530312 3.080727 12 C 3.274203 4.079360 3.518429 4.565777 2.516553 13 O 3.958980 4.892534 4.083777 5.093069 3.019468 14 O 4.048442 4.591098 4.503598 5.534819 3.614906 15 C 5.340394 5.901086 5.836679 6.887313 4.877888 16 H 5.396839 6.009579 5.998497 7.071086 5.118522 17 H 5.826247 6.214217 6.451481 7.486226 5.605903 18 H 5.977157 6.627487 6.249300 7.264021 5.119001 19 C 3.714917 4.481111 4.257864 4.961575 4.317817 20 H 3.979311 4.560993 4.822151 5.583048 4.932962 21 H 4.188729 5.086743 4.545163 5.326182 4.266644 22 H 4.319950 5.031710 4.716273 5.230128 4.945312 6 7 8 9 10 6 H 0.000000 7 C 2.235948 0.000000 8 H 3.092799 1.098049 0.000000 9 C 3.797097 2.593415 3.053135 0.000000 10 O 4.807514 3.231394 3.480072 1.211153 0.000000 11 O 3.612064 3.214769 3.981839 1.374579 2.269015 12 C 2.888279 1.482412 2.175916 3.108099 3.406411 13 O 3.066002 2.441587 3.323782 3.477802 3.793118 14 O 4.066383 2.316130 2.379071 3.931132 3.881743 15 C 5.167162 3.675954 3.830102 4.941887 4.683289 16 H 5.406178 3.987921 4.315933 4.702137 4.324695 17 H 6.006659 4.290596 4.178899 5.492050 5.073405 18 H 5.194739 4.098547 4.348286 5.674121 5.572708 19 C 4.683054 4.291447 5.096796 2.416378 2.709861 20 H 5.438371 4.618528 5.266517 2.509766 2.283720 21 H 4.429280 4.231354 5.155475 2.987470 3.290956 22 H 5.232185 5.148651 5.963983 3.174576 3.566163 11 12 13 14 15 11 O 0.000000 12 C 3.543668 0.000000 13 O 3.482621 1.208064 0.000000 14 O 4.656017 1.378960 2.263374 0.000000 15 C 5.526476 2.406609 2.677855 1.452776 0.000000 16 H 5.153134 2.618971 2.528621 2.102809 1.094867 17 H 6.260266 3.240804 3.709120 1.992283 1.095509 18 H 6.100565 2.790116 2.838787 2.084394 1.093133 19 C 1.454642 4.165457 3.763292 5.194999 5.728221 20 H 2.114212 4.397114 4.112358 5.188497 5.609134 21 H 2.047592 3.800232 3.115362 4.879158 5.240263 22 H 2.027385 5.156494 4.717841 6.247068 6.805275 16 17 18 19 20 16 H 0.000000 17 H 1.814067 0.000000 18 H 1.801119 1.818118 0.000000 19 C 5.094537 6.492384 6.303773 0.000000 20 H 4.889808 6.239196 6.323988 1.096371 0.000000 21 H 4.562672 6.114191 5.674115 1.096555 1.808857 22 H 6.164817 7.584047 7.342505 1.093505 1.811416 21 22 21 H 0.000000 22 H 1.817020 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465225 1.119819 0.896435 2 1 0 1.747571 1.415688 1.911483 3 6 0 1.595339 2.043500 -0.179375 4 1 0 2.385872 2.762728 -0.299548 5 6 0 0.418916 1.879601 -0.895924 6 1 0 0.212865 2.036702 -1.941882 7 6 0 -0.461805 1.291459 0.055340 8 1 0 -0.732086 1.794769 0.993070 9 6 0 1.410363 -0.366064 0.743386 10 8 0 1.001939 -1.170386 1.551561 11 8 0 1.977192 -0.740552 -0.451575 12 6 0 -1.424690 0.248640 -0.372360 13 8 0 -1.387651 -0.502776 -1.317568 14 8 0 -2.468440 0.236103 0.528729 15 6 0 -3.496248 -0.767436 0.311750 16 1 0 -3.042586 -1.747785 0.133317 17 1 0 -4.044644 -0.738820 1.259687 18 1 0 -4.116620 -0.466432 -0.536469 19 6 0 1.951420 -2.155645 -0.787477 20 1 0 1.739338 -2.768601 0.096456 21 1 0 1.167615 -2.270273 -1.545727 22 1 0 2.947239 -2.360338 -1.190215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2872192 0.7233212 0.6002160 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.8431895296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 -0.000041 0.001299 -0.021858 Ang= -2.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150171974149 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9962 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 -0.000235147 -0.007503041 -0.001121703 2 1 -0.000211874 0.000019525 0.000334739 3 6 0.000146156 -0.000556411 0.000480700 4 1 -0.000089396 -0.000014619 -0.000437799 5 6 -0.000603070 -0.000128512 -0.000576691 6 1 0.000360424 0.000408630 0.000125031 7 6 0.001772906 0.001355824 0.001639923 8 1 0.000338136 -0.000218625 -0.000842635 9 6 -0.000185663 0.005502818 0.000114231 10 8 0.000163744 0.001056893 -0.000513659 11 8 0.000897002 0.001691681 0.000403635 12 6 -0.000889428 0.000745724 0.000386581 13 8 0.000246384 -0.000786117 -0.000939491 14 8 0.000790290 -0.001109161 -0.001252715 15 6 -0.000905665 0.000422175 0.001758835 16 1 0.000423036 -0.000048184 -0.000030588 17 1 -0.000864458 -0.000733833 -0.000137997 18 1 0.000030624 0.000347262 -0.000117610 19 6 -0.001260003 -0.000575901 0.000624251 20 1 0.000133622 -0.000838486 0.000094875 21 1 0.000004252 0.000064260 0.000043068 22 1 -0.000061871 0.000898097 -0.000034982 ------------------------------------------------------------------- Cartesian Forces: Max 0.007503041 RMS 0.001346798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007826188 RMS 0.001085953 Search for a saddle point. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11537 -0.00040 0.00096 0.00160 0.00526 Eigenvalues --- 0.01485 0.01534 0.02385 0.02688 0.04046 Eigenvalues --- 0.04665 0.05083 0.05923 0.05988 0.06014 Eigenvalues --- 0.06032 0.06049 0.07743 0.07984 0.09949 Eigenvalues --- 0.10506 0.11047 0.11336 0.11389 0.12025 Eigenvalues --- 0.13120 0.13786 0.14197 0.14290 0.14521 Eigenvalues --- 0.14741 0.14891 0.16299 0.16564 0.17844 Eigenvalues --- 0.20951 0.21372 0.24771 0.25799 0.25883 Eigenvalues --- 0.25995 0.26247 0.26263 0.26754 0.26961 Eigenvalues --- 0.27654 0.27677 0.32424 0.33448 0.35652 Eigenvalues --- 0.37134 0.37340 0.40234 0.50102 0.51070 Eigenvalues --- 0.75427 0.91649 0.92496 1.33613 1.72000 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 0.40860 0.40495 0.34493 0.34303 -0.24289 D2 D14 A5 A8 D19 1 0.18376 0.18050 -0.17554 -0.17428 -0.15673 RFO step: Lambda0=2.143765188D-06 Lambda=-6.95992041D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15266108 RMS(Int)= 0.04445540 Iteration 2 RMS(Cart)= 0.08837530 RMS(Int)= 0.00817005 Iteration 3 RMS(Cart)= 0.00861028 RMS(Int)= 0.00007128 Iteration 4 RMS(Cart)= 0.00006634 RMS(Int)= 0.00005705 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06800 0.00027 0.00000 0.00767 0.00767 2.07567 R2 2.69078 -0.00023 0.00000 -0.00146 -0.00146 2.68931 R3 2.82467 -0.00783 0.00000 -0.04966 -0.04966 2.77501 R4 2.03238 -0.00001 0.00000 0.00031 0.00031 2.03268 R5 2.62140 -0.00065 0.00000 0.00099 0.00099 2.62238 R6 2.03632 -0.00016 0.00000 -0.00073 -0.00073 2.03559 R7 2.69011 -0.00020 0.00000 -0.00383 -0.00383 2.68628 R8 2.07501 -0.00091 0.00000 -0.00696 -0.00696 2.06805 R9 2.80135 0.00165 0.00000 0.00839 0.00839 2.80975 R10 2.28875 -0.00111 0.00000 -0.00019 -0.00019 2.28856 R11 2.59758 -0.00141 0.00000 0.00249 0.00249 2.60007 R12 2.74887 0.00018 0.00000 0.00113 0.00113 2.75000 R13 2.28291 0.00124 0.00000 0.00161 0.00161 2.28452 R14 2.60586 0.00062 0.00000 -0.00143 -0.00143 2.60442 R15 2.74535 0.00065 0.00000 -0.00049 -0.00049 2.74486 R16 2.06900 0.00027 0.00000 0.00257 0.00257 2.07157 R17 2.07021 0.00031 0.00000 0.00001 0.00001 2.07023 R18 2.06572 0.00013 0.00000 -0.00085 -0.00085 2.06487 R19 2.07184 0.00052 0.00000 -0.00119 -0.00119 2.07066 R20 2.07219 -0.00005 0.00000 -0.00068 -0.00068 2.07151 R21 2.06643 -0.00012 0.00000 0.00188 0.00188 2.06831 A1 2.09652 0.00030 0.00000 -0.01223 -0.01227 2.08425 A2 1.95325 0.00002 0.00000 0.00786 0.00785 1.96110 A3 2.17833 -0.00034 0.00000 0.00833 0.00831 2.18664 A4 2.19618 0.00081 0.00000 0.01146 0.01147 2.20764 A5 1.80918 -0.00086 0.00000 0.00676 0.00676 1.81594 A6 2.27138 0.00000 0.00000 -0.01765 -0.01766 2.25372 A7 2.27357 0.00042 0.00000 -0.01182 -0.01185 2.26172 A8 1.80115 -0.00174 0.00000 0.00172 0.00170 1.80285 A9 2.20255 0.00132 0.00000 0.01124 0.01123 2.21378 A10 2.13362 -0.00022 0.00000 0.00367 0.00366 2.13729 A11 2.09405 0.00015 0.00000 -0.00090 -0.00091 2.09314 A12 1.99210 0.00005 0.00000 0.00033 0.00031 1.99242 A13 2.21957 -0.00006 0.00000 0.00678 0.00677 2.22634 A14 1.92271 -0.00080 0.00000 -0.00054 -0.00054 1.92217 A15 2.13911 0.00087 0.00000 -0.00593 -0.00593 2.13318 A16 2.04707 -0.00069 0.00000 -0.00638 -0.00638 2.04068 A17 2.26970 -0.00023 0.00000 -0.00127 -0.00128 2.26841 A18 1.88547 0.00023 0.00000 0.00028 0.00026 1.88573 A19 2.12801 0.00000 0.00000 0.00097 0.00096 2.12897 A20 2.03106 0.00234 0.00000 0.01019 0.01019 2.04125 A21 1.92806 -0.00067 0.00000 0.01832 0.01829 1.94635 A22 1.77918 0.00196 0.00000 0.01211 0.01204 1.79121 A23 1.90412 -0.00077 0.00000 -0.02739 -0.02736 1.87676 A24 1.95177 -0.00018 0.00000 -0.00118 -0.00134 1.95044 A25 1.93398 0.00017 0.00000 0.00215 0.00221 1.93619 A26 1.96075 -0.00043 0.00000 -0.00369 -0.00369 1.95706 A27 1.94028 0.00143 0.00000 0.00541 0.00533 1.94560 A28 1.84838 -0.00010 0.00000 0.02707 0.02706 1.87544 A29 1.82452 -0.00164 0.00000 -0.03531 -0.03527 1.78925 A30 1.93991 -0.00010 0.00000 -0.00482 -0.00496 1.93495 A31 1.94813 0.00018 0.00000 0.00783 0.00779 1.95592 A32 1.95702 0.00019 0.00000 -0.00064 -0.00049 1.95653 D1 0.64451 0.00001 0.00000 0.02011 0.02011 0.66462 D2 -2.38531 0.00043 0.00000 0.01655 0.01648 -2.36883 D3 -2.11764 0.00005 0.00000 0.00553 0.00561 -2.11203 D4 1.13573 0.00047 0.00000 0.00198 0.00198 1.13771 D5 0.67342 0.00011 0.00000 -0.03625 -0.03629 0.63713 D6 -2.40473 -0.00014 0.00000 -0.04154 -0.04159 -2.44632 D7 -2.82077 0.00013 0.00000 -0.02658 -0.02653 -2.84729 D8 0.38427 -0.00012 0.00000 -0.03187 -0.03183 0.35244 D9 -2.66208 -0.00050 0.00000 -0.00908 -0.00906 -2.67114 D10 0.36616 -0.00046 0.00000 0.00280 0.00272 0.36888 D11 0.59809 -0.00012 0.00000 -0.01562 -0.01553 0.58256 D12 -2.65685 -0.00008 0.00000 -0.00374 -0.00375 -2.66061 D13 1.05187 -0.00013 0.00000 -0.02546 -0.02551 1.02636 D14 -2.48682 -0.00019 0.00000 -0.01609 -0.01613 -2.50295 D15 -2.19688 -0.00016 0.00000 -0.01620 -0.01615 -2.21303 D16 0.54762 -0.00022 0.00000 -0.00683 -0.00677 0.54084 D17 0.41691 -0.00001 0.00000 -0.14069 -0.14069 0.27622 D18 -2.72748 -0.00023 0.00000 -0.15024 -0.15023 -2.87771 D19 -3.09127 -0.00012 0.00000 -0.13128 -0.13128 3.06063 D20 0.04753 -0.00034 0.00000 -0.14083 -0.14083 -0.09330 D21 -3.09402 0.00054 0.00000 0.00072 0.00071 -3.09332 D22 0.10755 0.00034 0.00000 -0.00481 -0.00480 0.10275 D23 -0.29096 -0.00041 0.00000 -0.26442 -0.26449 -0.55545 D24 1.81810 0.00022 0.00000 -0.25039 -0.25016 1.56794 D25 -2.39531 -0.00038 0.00000 -0.25536 -0.25553 -2.65084 D26 -3.09658 -0.00004 0.00000 -0.01760 -0.01759 -3.11418 D27 0.04250 -0.00024 0.00000 -0.02622 -0.02622 0.01627 D28 0.82862 -0.00034 0.00000 -0.37599 -0.37616 0.45246 D29 2.90531 0.00021 0.00000 -0.36256 -0.36243 2.54289 D30 -1.30140 0.00039 0.00000 -0.37244 -0.37239 -1.67380 Item Value Threshold Converged? Maximum Force 0.007826 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.964941 0.001800 NO RMS Displacement 0.226589 0.001200 NO Predicted change in Energy=-5.873523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316941 1.351009 0.883402 2 1 0 1.520441 1.749993 1.886337 3 6 0 1.373809 2.222370 -0.240331 4 1 0 2.077460 3.021003 -0.395515 5 6 0 0.247862 1.891054 -0.980735 6 1 0 0.071430 1.981610 -2.039509 7 6 0 -0.597378 1.261908 -0.026556 8 1 0 -0.936803 1.768828 0.881991 9 6 0 1.435102 -0.111706 0.829424 10 8 0 1.121218 -0.909775 1.684534 11 8 0 2.043558 -0.494698 -0.343688 12 6 0 -1.442792 0.107717 -0.431346 13 8 0 -1.377524 -0.596718 -1.411649 14 8 0 -2.392411 -0.090032 0.547712 15 6 0 -3.307473 -1.202720 0.362262 16 1 0 -2.864262 -1.988248 -0.260816 17 1 0 -3.477882 -1.546284 1.388459 18 1 0 -4.217351 -0.807709 -0.096038 19 6 0 2.179957 -1.924289 -0.579029 20 1 0 2.307062 -2.475035 0.359682 21 1 0 1.279882 -2.257705 -1.108506 22 1 0 3.072365 -1.976643 -1.210538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098399 0.000000 3 C 1.423123 2.183428 0.000000 4 H 2.236716 2.670691 1.075649 0.000000 5 C 2.215758 3.139978 1.387705 2.228609 0.000000 6 H 3.239192 4.191128 2.234099 2.794139 1.077186 7 C 2.121458 2.895263 2.203127 3.222624 1.421518 8 H 2.292147 2.654640 2.608492 3.505102 2.210909 9 C 1.468472 2.142492 2.568277 3.424466 2.949112 10 O 2.406505 2.697122 3.685002 4.548848 3.963717 11 O 2.332457 3.207071 2.800305 3.516247 3.053222 12 C 3.300070 4.104811 3.527249 4.569540 2.518021 13 O 4.039931 4.978149 4.109633 5.104640 3.002762 14 O 3.993568 4.526370 4.489168 5.527022 3.637568 15 C 5.308326 5.860893 5.831703 6.885606 4.900560 16 H 5.471959 6.149011 5.974192 7.037852 5.025195 17 H 5.624919 6.008041 6.355676 7.409757 5.595493 18 H 6.020611 6.587405 6.361075 7.373830 5.291894 19 C 3.689320 4.473628 4.237851 4.949758 4.295486 20 H 3.986632 4.560736 4.826655 5.552430 5.009966 21 H 4.122122 5.008852 4.564387 5.386023 4.277101 22 H 4.305736 5.087919 4.632290 5.160481 4.794758 6 7 8 9 10 6 H 0.000000 7 C 2.239923 0.000000 8 H 3.097898 1.094365 0.000000 9 C 3.804254 2.598171 3.027393 0.000000 10 O 4.830182 3.255397 3.471951 1.211054 0.000000 11 O 3.591268 3.187598 3.938069 1.375897 2.266425 12 C 2.896641 1.486854 2.177193 3.149597 3.476548 13 O 3.023484 2.445731 3.324278 3.628844 3.990998 14 O 4.129882 2.319411 2.384513 3.837928 3.782847 15 C 5.227375 3.683773 3.836704 4.888821 4.631147 16 H 5.248029 3.969528 4.374555 4.816074 4.564159 17 H 6.065857 4.264447 4.207560 5.148587 4.652367 18 H 5.472753 4.170413 4.284517 5.769846 5.628603 19 C 4.672787 4.262707 5.048553 2.413298 2.697014 20 H 5.533160 4.748652 5.367107 2.562478 2.368860 21 H 4.505432 4.133086 5.008866 2.895682 3.105345 22 H 5.035928 5.035577 5.872023 3.212485 3.650565 11 12 13 14 15 11 O 0.000000 12 C 3.539099 0.000000 13 O 3.585352 1.208918 0.000000 14 O 4.542705 1.378201 2.264028 0.000000 15 C 5.443637 2.413316 2.690483 1.452516 0.000000 16 H 5.130717 2.538253 2.339051 2.116503 1.096228 17 H 5.881536 3.192022 3.626814 2.001442 1.095516 18 H 6.273619 2.940853 3.136872 2.063947 1.092681 19 C 1.455239 4.156341 3.887335 5.053771 5.614141 20 H 2.117994 4.621444 4.499096 5.273390 5.756891 21 H 2.067931 3.669704 3.148425 4.574670 4.931529 22 H 2.001508 5.033720 4.663277 6.042725 6.616266 16 17 18 19 20 16 H 0.000000 17 H 1.814379 0.000000 18 H 1.803239 1.815500 0.000000 19 C 5.054651 6.002086 6.511957 0.000000 20 H 5.231116 5.948659 6.749491 1.095744 0.000000 21 H 4.238528 5.420081 5.774700 1.096196 1.804967 22 H 6.012125 7.060151 7.466490 1.094502 1.816500 21 22 21 H 0.000000 22 H 1.817250 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504126 1.037165 0.925333 2 1 0 1.789845 1.303999 1.951805 3 6 0 1.657070 1.996525 -0.114626 4 1 0 2.464807 2.698452 -0.223630 5 6 0 0.475764 1.901800 -0.836615 6 1 0 0.286376 2.118793 -1.874583 7 6 0 -0.426270 1.309399 0.088647 8 1 0 -0.664372 1.768781 1.052965 9 6 0 1.407310 -0.415301 0.731991 10 8 0 1.003686 -1.239914 1.521771 11 8 0 1.922481 -0.765112 -0.494925 12 6 0 -1.440636 0.331669 -0.386581 13 8 0 -1.504252 -0.276412 -1.429496 14 8 0 -2.382647 0.176640 0.607410 15 6 0 -3.454071 -0.771604 0.357034 16 1 0 -3.146190 -1.547877 -0.353124 17 1 0 -3.645307 -1.185446 1.353186 18 1 0 -4.308807 -0.208860 -0.025975 19 6 0 1.843710 -2.169936 -0.866389 20 1 0 1.914354 -2.821613 0.011667 21 1 0 0.891083 -2.319256 -1.387784 22 1 0 2.702043 -2.286892 -1.535360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2679708 0.7265626 0.6083804 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9357716221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 -0.024466 -0.009687 0.010744 Ang= -3.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150222116954 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9962 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 0.001157600 0.010567141 0.001741000 2 1 0.000430297 -0.000107865 -0.000360796 3 6 0.001115666 0.000176690 0.000652428 4 1 0.000363481 0.000108656 0.000913622 5 6 -0.001980059 -0.000895860 0.000088740 6 1 -0.000443460 -0.000644777 -0.000254931 7 6 -0.001884534 -0.001141517 -0.003021653 8 1 -0.000048368 0.000070670 0.000796163 9 6 -0.000953977 -0.007337697 -0.000836218 10 8 0.000105734 -0.001163185 0.000815863 11 8 0.000817031 -0.001791057 -0.000399561 12 6 0.000793442 0.001274827 0.000891122 13 8 0.000372172 0.000300155 -0.000396220 14 8 0.000655722 0.000382170 -0.001807660 15 6 -0.000285172 -0.000284281 0.001774753 16 1 0.000395590 0.000017049 0.000027437 17 1 -0.000757553 -0.000892661 0.000032110 18 1 -0.000137956 0.000522926 -0.000171701 19 6 -0.000027920 0.000448558 -0.000455432 20 1 0.000128724 0.000561225 0.000230549 21 1 0.000160437 0.000590979 0.000002519 22 1 0.000023103 -0.000762146 -0.000262136 ------------------------------------------------------------------- Cartesian Forces: Max 0.010567141 RMS 0.001804262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009469873 RMS 0.001406378 Search for a saddle point. Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11538 -0.00017 0.00084 0.00166 0.00525 Eigenvalues --- 0.01487 0.01534 0.02387 0.02689 0.04042 Eigenvalues --- 0.04664 0.05084 0.05931 0.05986 0.06013 Eigenvalues --- 0.06034 0.06048 0.07751 0.07979 0.09943 Eigenvalues --- 0.10505 0.11050 0.11332 0.11384 0.12026 Eigenvalues --- 0.13119 0.13784 0.14200 0.14281 0.14519 Eigenvalues --- 0.14739 0.14884 0.16300 0.16569 0.17846 Eigenvalues --- 0.20953 0.21373 0.24772 0.25798 0.25882 Eigenvalues --- 0.26000 0.26246 0.26261 0.26755 0.26962 Eigenvalues --- 0.27653 0.27677 0.32546 0.33446 0.35653 Eigenvalues --- 0.37145 0.37339 0.40245 0.50102 0.51071 Eigenvalues --- 0.75460 0.91658 0.92496 1.33643 1.72001 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.40819 -0.40623 -0.34342 -0.34333 0.24284 D2 D14 A5 A8 D19 1 -0.18448 -0.18098 0.17545 0.17407 0.15193 RFO step: Lambda0=6.824643327D-05 Lambda=-5.95466277D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09706614 RMS(Int)= 0.03682704 Iteration 2 RMS(Cart)= 0.07061752 RMS(Int)= 0.00610331 Iteration 3 RMS(Cart)= 0.00627113 RMS(Int)= 0.00005603 Iteration 4 RMS(Cart)= 0.00002967 RMS(Int)= 0.00005161 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07567 -0.00029 0.00000 -0.00952 -0.00952 2.06615 R2 2.68931 -0.00031 0.00000 0.00174 0.00174 2.69105 R3 2.77501 0.00947 0.00000 0.04993 0.04993 2.82494 R4 2.03268 0.00019 0.00000 0.00059 0.00059 2.03327 R5 2.62238 0.00409 0.00000 0.00085 0.00085 2.62324 R6 2.03559 0.00027 0.00000 0.00109 0.00109 2.03668 R7 2.68628 -0.00084 0.00000 0.00274 0.00274 2.68902 R8 2.06805 0.00071 0.00000 0.00375 0.00375 2.07180 R9 2.80975 -0.00171 0.00000 -0.00367 -0.00367 2.80608 R10 2.28856 0.00132 0.00000 -0.00112 -0.00112 2.28744 R11 2.60007 0.00151 0.00000 0.00122 0.00122 2.60128 R12 2.75000 -0.00072 0.00000 -0.00212 -0.00212 2.74789 R13 2.28452 0.00017 0.00000 0.00074 0.00074 2.28527 R14 2.60442 0.00002 0.00000 -0.00386 -0.00386 2.60056 R15 2.74486 0.00077 0.00000 0.00086 0.00086 2.74572 R16 2.07157 0.00013 0.00000 0.00279 0.00279 2.07436 R17 2.07023 0.00043 0.00000 0.00033 0.00033 2.07056 R18 2.06487 0.00038 0.00000 0.00157 0.00157 2.06644 R19 2.07066 -0.00007 0.00000 -0.00097 -0.00097 2.06968 R20 2.07151 -0.00031 0.00000 -0.00081 -0.00081 2.07070 R21 2.06831 0.00021 0.00000 0.00135 0.00135 2.06966 A1 2.08425 0.00008 0.00000 0.01790 0.01787 2.10212 A2 1.96110 0.00031 0.00000 -0.00470 -0.00470 1.95641 A3 2.18664 -0.00036 0.00000 -0.01589 -0.01590 2.17074 A4 2.20764 -0.00223 0.00000 -0.01575 -0.01577 2.19187 A5 1.81594 0.00258 0.00000 -0.00570 -0.00571 1.81023 A6 2.25372 -0.00030 0.00000 0.02246 0.02245 2.27617 A7 2.26172 -0.00092 0.00000 0.01038 0.01038 2.27210 A8 1.80285 0.00315 0.00000 -0.00194 -0.00194 1.80091 A9 2.21378 -0.00223 0.00000 -0.00846 -0.00846 2.20532 A10 2.13729 0.00033 0.00000 -0.00093 -0.00094 2.13635 A11 2.09314 -0.00035 0.00000 -0.00265 -0.00265 2.09048 A12 1.99242 0.00006 0.00000 0.00111 0.00110 1.99352 A13 2.22634 0.00007 0.00000 -0.00511 -0.00513 2.22122 A14 1.92217 0.00086 0.00000 0.00273 0.00271 1.92488 A15 2.13318 -0.00094 0.00000 0.00175 0.00173 2.13491 A16 2.04068 -0.00029 0.00000 -0.00635 -0.00635 2.03434 A17 2.26841 -0.00044 0.00000 -0.00401 -0.00401 2.26440 A18 1.88573 -0.00044 0.00000 -0.00372 -0.00372 1.88201 A19 2.12897 0.00088 0.00000 0.00775 0.00775 2.13673 A20 2.04125 0.00216 0.00000 0.01689 0.01689 2.05815 A21 1.94635 -0.00072 0.00000 0.01436 0.01429 1.96064 A22 1.79121 0.00197 0.00000 0.02276 0.02270 1.81391 A23 1.87676 -0.00083 0.00000 -0.03383 -0.03377 1.84299 A24 1.95044 -0.00037 0.00000 -0.00551 -0.00570 1.94473 A25 1.93619 0.00026 0.00000 0.00567 0.00571 1.94190 A26 1.95706 -0.00025 0.00000 -0.00334 -0.00324 1.95382 A27 1.94560 -0.00098 0.00000 -0.01614 -0.01613 1.92947 A28 1.87544 -0.00081 0.00000 0.01481 0.01483 1.89026 A29 1.78925 0.00147 0.00000 -0.00238 -0.00239 1.78686 A30 1.93495 0.00055 0.00000 0.00484 0.00488 1.93983 A31 1.95592 -0.00006 0.00000 0.00408 0.00404 1.95996 A32 1.95653 -0.00021 0.00000 -0.00579 -0.00579 1.95074 D1 0.66462 -0.00020 0.00000 0.00442 0.00431 0.66893 D2 -2.36883 -0.00073 0.00000 -0.00655 -0.00652 -2.37535 D3 -2.11203 -0.00038 0.00000 0.01417 0.01414 -2.09789 D4 1.13771 -0.00091 0.00000 0.00320 0.00330 1.14102 D5 0.63713 -0.00013 0.00000 -0.00871 -0.00875 0.62839 D6 -2.44632 0.00015 0.00000 0.00329 0.00324 -2.44308 D7 -2.84729 0.00000 0.00000 -0.01352 -0.01347 -2.86076 D8 0.35244 0.00028 0.00000 -0.00152 -0.00149 0.35095 D9 -2.67114 0.00036 0.00000 -0.00289 -0.00282 -2.67396 D10 0.36888 0.00025 0.00000 -0.00381 -0.00374 0.36514 D11 0.58256 -0.00004 0.00000 -0.01089 -0.01096 0.57160 D12 -2.66061 -0.00014 0.00000 -0.01181 -0.01188 -2.67249 D13 1.02636 -0.00016 0.00000 0.01380 0.01379 1.04015 D14 -2.50295 -0.00003 0.00000 0.00641 0.00642 -2.49654 D15 -2.21303 -0.00017 0.00000 0.01438 0.01437 -2.19865 D16 0.54084 -0.00004 0.00000 0.00699 0.00700 0.54784 D17 0.27622 -0.00012 0.00000 -0.01734 -0.01733 0.25889 D18 -2.87771 0.00001 0.00000 -0.01534 -0.01534 -2.89305 D19 3.06063 0.00007 0.00000 -0.02449 -0.02449 3.03614 D20 -0.09330 0.00019 0.00000 -0.02249 -0.02250 -0.11580 D21 -3.09332 0.00026 0.00000 0.04533 0.04531 -3.04801 D22 0.10275 0.00049 0.00000 0.05684 0.05686 0.15961 D23 -0.55545 0.00017 0.00000 -0.21396 -0.21390 -0.76936 D24 1.56794 -0.00028 0.00000 -0.20813 -0.20816 1.35978 D25 -2.65084 -0.00015 0.00000 -0.20957 -0.20960 -2.86044 D26 -3.11418 0.00013 0.00000 0.00091 0.00090 -3.11327 D27 0.01627 0.00023 0.00000 0.00262 0.00262 0.01890 D28 0.45246 -0.00021 0.00000 -0.39185 -0.39204 0.06042 D29 2.54289 0.00016 0.00000 -0.37815 -0.37790 2.16499 D30 -1.67380 0.00046 0.00000 -0.38540 -0.38545 -2.05925 Item Value Threshold Converged? Maximum Force 0.009470 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.662901 0.001800 NO RMS Displacement 0.155158 0.001200 NO Predicted change in Energy=-3.531769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287437 1.382382 0.898462 2 1 0 1.460894 1.780417 1.901916 3 6 0 1.383569 2.231098 -0.240983 4 1 0 2.107013 3.015654 -0.378063 5 6 0 0.279191 1.881559 -1.005934 6 1 0 0.122238 1.945131 -2.070310 7 6 0 -0.590125 1.269470 -0.060169 8 1 0 -0.964898 1.800307 0.822858 9 6 0 1.412776 -0.106606 0.854782 10 8 0 1.082001 -0.895441 1.711250 11 8 0 2.059486 -0.497602 -0.295763 12 6 0 -1.412914 0.100912 -0.463232 13 8 0 -1.318112 -0.613247 -1.434533 14 8 0 -2.375140 -0.089966 0.501910 15 6 0 -3.286698 -1.210030 0.341755 16 1 0 -3.044821 -1.822468 -0.536523 17 1 0 -3.170927 -1.779251 1.270799 18 1 0 -4.283107 -0.768028 0.254754 19 6 0 2.148988 -1.928781 -0.536964 20 1 0 2.426935 -2.456807 0.381437 21 1 0 1.180453 -2.275380 -0.914483 22 1 0 2.928971 -1.989393 -1.303419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093362 0.000000 3 C 1.424042 2.191143 0.000000 4 H 2.229080 2.672374 1.075960 0.000000 5 C 2.211891 3.140422 1.388157 2.240833 0.000000 6 H 3.238515 4.194963 2.240351 2.819407 1.077762 7 C 2.111152 2.884013 2.202928 3.228741 1.422967 8 H 2.292027 2.655039 2.613931 3.515099 2.213332 9 C 1.494893 2.158626 2.581940 3.427883 2.949590 10 O 2.427201 2.709267 3.698298 4.551103 3.967282 11 O 2.357238 3.221409 2.811702 3.514541 3.055193 12 C 3.284550 4.083313 3.522415 4.570872 2.515641 13 O 4.026696 4.958265 4.100481 5.100640 2.993180 14 O 3.967308 4.491493 4.479635 5.523489 3.634003 15 C 5.287081 5.823788 5.830295 6.889606 4.908131 16 H 5.576621 6.263245 6.010773 7.069225 4.998922 17 H 5.478282 5.875655 6.253945 7.318915 5.521627 18 H 6.005795 6.496250 6.430532 7.453211 5.424409 19 C 3.710326 4.492189 4.240055 4.947166 4.270218 20 H 4.037963 4.604255 4.842776 5.534169 5.035775 21 H 4.083802 4.945730 4.561053 5.398269 4.254501 22 H 4.348768 5.161482 4.618397 5.155812 4.700437 6 7 8 9 10 6 H 0.000000 7 C 2.237106 0.000000 8 H 3.094068 1.096348 0.000000 9 C 3.798852 2.596601 3.048060 0.000000 10 O 4.825991 3.258953 3.499442 1.210459 0.000000 11 O 3.587324 3.193507 3.959620 1.376540 2.267566 12 C 2.887998 1.484914 2.177772 3.124860 3.456255 13 O 3.004016 2.442020 3.323524 3.599360 3.966879 14 O 4.122479 2.313067 2.380109 3.804353 3.750083 15 C 5.233922 3.685236 3.832015 4.854462 4.589120 16 H 5.155344 3.976497 4.393005 4.974946 4.789836 17 H 5.989906 4.210311 4.228528 4.897055 4.366065 18 H 5.672232 4.229502 4.234336 5.765466 5.560756 19 C 4.633147 4.237792 5.044947 2.408170 2.694572 20 H 5.540736 4.814854 5.460989 2.603079 2.452573 21 H 4.502051 4.053488 4.922612 2.808532 2.967895 22 H 4.893501 4.954785 5.834817 3.240612 3.700846 11 12 13 14 15 11 O 0.000000 12 C 3.527581 0.000000 13 O 3.566278 1.209312 0.000000 14 O 4.524197 1.376159 2.267365 0.000000 15 C 5.430991 2.424384 2.717845 1.452973 0.000000 16 H 5.278938 2.523466 2.291324 2.127999 1.097705 17 H 5.608384 3.103625 3.480132 2.019444 1.095691 18 H 6.372181 3.083597 3.415969 2.039900 1.093510 19 C 1.454119 4.100272 3.815369 4.992818 5.552966 20 H 2.105257 4.690398 4.552125 5.355033 5.848216 21 H 2.077501 3.546258 3.045647 4.407318 4.761150 22 H 1.999204 4.891549 4.466394 5.916133 6.476769 16 17 18 19 20 16 H 0.000000 17 H 1.812232 0.000000 18 H 1.808677 1.814349 0.000000 19 C 5.194897 5.620664 6.583768 0.000000 20 H 5.584367 5.708425 6.920454 1.095230 0.000000 21 H 4.266254 4.894499 5.787030 1.095770 1.807220 22 H 6.025129 6.624162 7.478884 1.095217 1.819136 21 22 21 H 0.000000 22 H 1.813939 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499923 1.039240 0.940922 2 1 0 1.771712 1.292917 1.969133 3 6 0 1.687309 1.983169 -0.108735 4 1 0 2.520700 2.657114 -0.203323 5 6 0 0.513693 1.894340 -0.844748 6 1 0 0.329327 2.098076 -1.886896 7 6 0 -0.406075 1.323233 0.078669 8 1 0 -0.658520 1.805055 1.030561 9 6 0 1.385164 -0.437316 0.737655 10 8 0 0.965274 -1.255145 1.525094 11 8 0 1.918173 -0.794301 -0.480264 12 6 0 -1.418655 0.346983 -0.397343 13 8 0 -1.474860 -0.261980 -1.440627 14 8 0 -2.362380 0.201653 0.593654 15 6 0 -3.445780 -0.740028 0.368690 16 1 0 -3.337247 -1.282016 -0.579692 17 1 0 -3.387495 -1.419026 1.226655 18 1 0 -4.361759 -0.142883 0.381592 19 6 0 1.769897 -2.186834 -0.871833 20 1 0 1.994336 -2.849207 -0.028970 21 1 0 0.745193 -2.336347 -1.230077 22 1 0 2.501230 -2.282221 -1.681496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598128 0.7351555 0.6142659 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3073885745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.001602 -0.000366 0.006633 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150220991064 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9962 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 -0.000328185 -0.008419431 -0.001368832 2 1 0.000183146 0.000263233 0.000426816 3 6 0.000165945 -0.000817821 -0.000120197 4 1 -0.000798378 0.000256932 -0.000502398 5 6 0.000737952 0.001290066 0.000174010 6 1 0.000291397 -0.000080091 0.000121041 7 6 0.000412764 -0.000361596 0.000705023 8 1 -0.000046336 -0.000056457 -0.000227182 9 6 0.000165164 0.006114695 0.000526061 10 8 -0.000236078 0.000762659 -0.000776921 11 8 -0.001335039 0.001230849 0.000590690 12 6 0.000771284 0.000135965 0.000480599 13 8 -0.000376778 -0.000100506 -0.000012292 14 8 -0.000648911 0.000280223 -0.001456537 15 6 0.000464013 -0.000560313 0.001160707 16 1 0.000672623 0.000947030 0.000331377 17 1 -0.000619201 -0.000895832 -0.000108055 18 1 -0.000041096 0.000360997 -0.000086943 19 6 0.000537345 -0.000249825 0.000136570 20 1 0.000079055 -0.000134442 -0.000144042 21 1 -0.000062084 0.000368610 0.000008196 22 1 0.000011398 -0.000334944 0.000142311 ------------------------------------------------------------------- Cartesian Forces: Max 0.008419431 RMS 0.001401182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007811520 RMS 0.001061084 Search for a saddle point. Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11551 -0.00059 0.00095 0.00165 0.00528 Eigenvalues --- 0.01488 0.01540 0.02385 0.02686 0.04046 Eigenvalues --- 0.04665 0.05087 0.05928 0.05987 0.06013 Eigenvalues --- 0.06035 0.06046 0.07751 0.07976 0.09963 Eigenvalues --- 0.10521 0.11066 0.11329 0.11385 0.12024 Eigenvalues --- 0.13120 0.13789 0.14202 0.14276 0.14521 Eigenvalues --- 0.14748 0.14872 0.16299 0.16581 0.17847 Eigenvalues --- 0.20953 0.21374 0.24772 0.25802 0.25880 Eigenvalues --- 0.26005 0.26247 0.26261 0.26756 0.26963 Eigenvalues --- 0.27654 0.27677 0.32656 0.33448 0.35654 Eigenvalues --- 0.37154 0.37340 0.40257 0.50103 0.51073 Eigenvalues --- 0.75470 0.91665 0.92496 1.33660 1.72002 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.40841 -0.40574 -0.34475 -0.34340 0.24292 D2 D14 A5 A8 D19 1 -0.18297 -0.18096 0.17532 0.17414 0.15231 RFO step: Lambda0=9.685397982D-06 Lambda=-6.71354111D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06342460 RMS(Int)= 0.04305230 Iteration 2 RMS(Cart)= 0.07333027 RMS(Int)= 0.00862499 Iteration 3 RMS(Cart)= 0.01273426 RMS(Int)= 0.00018695 Iteration 4 RMS(Cart)= 0.00023429 RMS(Int)= 0.00006743 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06615 0.00052 0.00000 0.00934 0.00934 2.07549 R2 2.69105 -0.00006 0.00000 -0.00005 -0.00005 2.69100 R3 2.82494 -0.00781 0.00000 -0.04329 -0.04329 2.78165 R4 2.03327 -0.00029 0.00000 -0.00140 -0.00140 2.03187 R5 2.62324 -0.00212 0.00000 -0.00008 -0.00008 2.62316 R6 2.03668 -0.00017 0.00000 -0.00074 -0.00074 2.03593 R7 2.68902 0.00027 0.00000 -0.00075 -0.00075 2.68827 R8 2.07180 -0.00019 0.00000 -0.00012 -0.00012 2.07167 R9 2.80608 -0.00034 0.00000 -0.00486 -0.00486 2.80122 R10 2.28744 -0.00098 0.00000 0.00101 0.00101 2.28844 R11 2.60128 -0.00122 0.00000 0.00004 0.00004 2.60133 R12 2.74789 0.00036 0.00000 0.00149 0.00149 2.74938 R13 2.28527 0.00004 0.00000 0.00056 0.00056 2.28583 R14 2.60056 -0.00001 0.00000 0.00134 0.00134 2.60191 R15 2.74572 -0.00033 0.00000 0.00075 0.00075 2.74648 R16 2.07436 -0.00065 0.00000 -0.00036 -0.00036 2.07400 R17 2.07056 0.00031 0.00000 -0.00098 -0.00098 2.06958 R18 2.06644 0.00019 0.00000 0.00145 0.00145 2.06789 R19 2.06968 -0.00004 0.00000 -0.00082 -0.00082 2.06886 R20 2.07070 -0.00006 0.00000 0.00017 0.00017 2.07088 R21 2.06966 -0.00007 0.00000 -0.00097 -0.00097 2.06869 A1 2.10212 -0.00009 0.00000 -0.01604 -0.01604 2.08608 A2 1.95641 0.00008 0.00000 0.00573 0.00574 1.96214 A3 2.17074 0.00004 0.00000 0.01063 0.01064 2.18138 A4 2.19187 0.00172 0.00000 0.01912 0.01905 2.21092 A5 1.81023 -0.00176 0.00000 0.00365 0.00360 1.81382 A6 2.27617 0.00002 0.00000 -0.02448 -0.02450 2.25167 A7 2.27210 0.00059 0.00000 -0.00015 -0.00015 2.27195 A8 1.80091 -0.00171 0.00000 -0.00010 -0.00010 1.80081 A9 2.20532 0.00107 0.00000 0.00002 0.00002 2.20533 A10 2.13635 -0.00020 0.00000 -0.00225 -0.00225 2.13410 A11 2.09048 0.00036 0.00000 0.00253 0.00253 2.09301 A12 1.99352 -0.00012 0.00000 0.00026 0.00026 1.99377 A13 2.22122 0.00009 0.00000 0.00674 0.00672 2.22794 A14 1.92488 -0.00067 0.00000 -0.00258 -0.00259 1.92229 A15 2.13491 0.00059 0.00000 -0.00358 -0.00359 2.13132 A16 2.03434 -0.00022 0.00000 -0.00190 -0.00190 2.03244 A17 2.26440 0.00023 0.00000 0.00167 0.00167 2.26607 A18 1.88201 0.00032 0.00000 0.00205 0.00205 1.88406 A19 2.13673 -0.00055 0.00000 -0.00368 -0.00368 2.13304 A20 2.05815 -0.00077 0.00000 -0.00222 -0.00222 2.05593 A21 1.96064 -0.00195 0.00000 -0.00110 -0.00121 1.95944 A22 1.81391 0.00211 0.00000 0.03330 0.03331 1.84722 A23 1.84299 -0.00043 0.00000 -0.03356 -0.03355 1.80943 A24 1.94473 -0.00008 0.00000 -0.00457 -0.00467 1.94006 A25 1.94190 0.00042 0.00000 0.00715 0.00703 1.94893 A26 1.95382 -0.00005 0.00000 -0.00127 -0.00110 1.95272 A27 1.92947 0.00032 0.00000 -0.00113 -0.00113 1.92835 A28 1.89026 -0.00070 0.00000 -0.00492 -0.00492 1.88534 A29 1.78686 0.00056 0.00000 0.00687 0.00687 1.79373 A30 1.93983 0.00010 0.00000 0.00365 0.00365 1.94348 A31 1.95996 -0.00029 0.00000 -0.00368 -0.00368 1.95628 A32 1.95074 0.00002 0.00000 -0.00081 -0.00080 1.94993 D1 0.66893 -0.00019 0.00000 -0.01768 -0.01784 0.65109 D2 -2.37535 0.00012 0.00000 0.00093 0.00106 -2.37429 D3 -2.09789 -0.00032 0.00000 -0.01970 -0.01984 -2.11773 D4 1.14102 -0.00001 0.00000 -0.00109 -0.00093 1.14008 D5 0.62839 0.00023 0.00000 0.04557 0.04557 0.67396 D6 -2.44308 -0.00011 0.00000 0.03652 0.03650 -2.40658 D7 -2.86076 0.00031 0.00000 0.04318 0.04320 -2.81756 D8 0.35095 -0.00003 0.00000 0.03413 0.03413 0.38508 D9 -2.67396 0.00011 0.00000 0.00021 0.00036 -2.67361 D10 0.36514 -0.00031 0.00000 -0.00219 -0.00205 0.36309 D11 0.57160 0.00032 0.00000 0.01650 0.01636 0.58796 D12 -2.67249 -0.00010 0.00000 0.01410 0.01396 -2.65853 D13 1.04015 0.00042 0.00000 0.00224 0.00224 1.04239 D14 -2.49654 0.00051 0.00000 0.00393 0.00393 -2.49261 D15 -2.19865 -0.00001 0.00000 -0.00005 -0.00005 -2.19870 D16 0.54784 0.00008 0.00000 0.00164 0.00164 0.54948 D17 0.25889 0.00000 0.00000 0.04980 0.04980 0.30869 D18 -2.89305 0.00013 0.00000 0.05460 0.05460 -2.83845 D19 3.03614 0.00005 0.00000 0.05076 0.05076 3.08689 D20 -0.11580 0.00018 0.00000 0.05555 0.05555 -0.06024 D21 -3.04801 -0.00003 0.00000 -0.01299 -0.01301 -3.06102 D22 0.15961 -0.00033 0.00000 -0.02200 -0.02198 0.13763 D23 -0.76936 0.00014 0.00000 -0.05632 -0.05632 -0.82567 D24 1.35978 0.00001 0.00000 -0.05570 -0.05569 1.30408 D25 -2.86044 0.00001 0.00000 -0.05533 -0.05534 -2.91578 D26 -3.11327 0.00028 0.00000 0.03108 0.03108 -3.08219 D27 0.01890 0.00040 0.00000 0.03548 0.03547 0.05437 D28 0.06042 -0.00031 0.00000 -0.43336 -0.43334 -0.37292 D29 2.16499 -0.00012 0.00000 -0.41867 -0.41843 1.74656 D30 -2.05925 0.00058 0.00000 -0.41960 -0.41986 -2.47911 Item Value Threshold Converged? Maximum Force 0.007812 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.657642 0.001800 NO RMS Displacement 0.139584 0.001200 NO Predicted change in Energy=-4.742138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290614 1.368860 0.886104 2 1 0 1.472665 1.785087 1.886045 3 6 0 1.382927 2.216619 -0.254338 4 1 0 2.088242 3.013771 -0.406588 5 6 0 0.275413 1.872292 -1.017042 6 1 0 0.116444 1.937616 -2.080613 7 6 0 -0.592433 1.259948 -0.070690 8 1 0 -0.963494 1.791860 0.813177 9 6 0 1.407508 -0.098221 0.858802 10 8 0 1.042315 -0.885258 1.703613 11 8 0 2.085974 -0.498689 -0.270018 12 6 0 -1.415829 0.093483 -0.469086 13 8 0 -1.298155 -0.651216 -1.414986 14 8 0 -2.420175 -0.054452 0.461062 15 6 0 -3.315687 -1.190024 0.316749 16 1 0 -3.324481 -1.585243 -0.707098 17 1 0 -2.960438 -1.943118 1.028123 18 1 0 -4.292168 -0.787373 0.602763 19 6 0 2.189861 -1.933282 -0.488911 20 1 0 2.503022 -2.439392 0.429978 21 1 0 1.213919 -2.295567 -0.831254 22 1 0 2.947167 -2.003769 -1.276245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098303 0.000000 3 C 1.424017 2.185294 0.000000 4 H 2.238973 2.672970 1.075222 0.000000 5 C 2.214958 3.141485 1.388116 2.227550 0.000000 6 H 3.240921 4.194875 2.239889 2.801510 1.077368 7 C 2.114989 2.892959 2.202497 3.220985 1.422570 8 H 2.294613 2.661948 2.612604 3.506279 2.211574 9 C 1.471984 2.146234 2.568690 3.427697 2.946752 10 O 2.410606 2.710945 3.683915 4.555144 3.948947 11 O 2.336013 3.200060 2.804892 3.515115 3.075341 12 C 3.284503 4.092868 3.519497 4.561854 2.514900 13 O 4.009670 4.950740 4.093872 5.090844 3.000428 14 O 3.997053 4.535271 4.486997 5.522014 3.628130 15 C 5.300005 5.851691 5.831666 6.884589 4.904363 16 H 5.706497 6.410626 6.067852 7.109065 5.000985 17 H 5.390808 5.855591 6.149222 7.219302 5.404700 18 H 5.991416 6.441868 6.478062 7.495140 5.528145 19 C 3.688286 4.470016 4.234128 4.948781 4.292600 20 H 4.022532 4.585628 4.837493 5.532528 5.064259 21 H 4.047620 4.909419 4.552056 5.397578 4.276255 22 H 4.335267 5.150694 4.615497 5.164277 4.714795 6 7 8 9 10 6 H 0.000000 7 C 2.236410 0.000000 8 H 3.092172 1.096283 0.000000 9 C 3.801531 2.590047 3.032514 0.000000 10 O 4.811052 3.228384 3.461663 1.210991 0.000000 11 O 3.618409 3.210358 3.964742 1.376563 2.265806 12 C 2.888894 1.482344 2.175612 3.125903 3.423599 13 O 3.024268 2.440846 3.323451 3.577224 3.906180 14 O 4.106444 2.313233 2.377976 3.848541 3.771341 15 C 5.225801 3.683556 3.830258 4.877953 4.583499 16 H 5.112439 3.995524 4.392074 5.201441 5.036905 17 H 5.847353 4.132126 4.240760 4.744604 4.194925 18 H 5.836259 4.281717 4.216252 5.746894 5.447766 19 C 4.670805 4.255911 5.051312 2.407458 2.687448 20 H 5.581847 4.849497 5.483344 2.620138 2.484178 21 H 4.548097 4.059932 4.914503 2.778866 2.905851 22 H 4.918792 4.963263 5.836587 3.249628 3.709323 11 12 13 14 15 11 O 0.000000 12 C 3.557094 0.000000 13 O 3.575828 1.209608 0.000000 14 O 4.586633 1.376870 2.265969 0.000000 15 C 5.477242 2.423713 2.712869 1.453372 0.000000 16 H 5.535761 2.552982 2.340835 2.127366 1.097515 17 H 5.407200 2.962295 3.225055 2.044627 1.095173 18 H 6.444049 3.193445 3.613027 2.015343 1.094279 19 C 1.454910 4.136323 3.829825 5.068025 5.613607 20 H 2.104816 4.751964 4.588073 5.470537 5.952405 21 H 2.074665 3.571316 3.058619 4.460865 4.801819 22 H 2.004847 4.907719 4.457735 5.968788 6.513306 16 17 18 19 20 16 H 0.000000 17 H 1.808754 0.000000 18 H 1.813491 1.813885 0.000000 19 C 5.529620 5.369085 6.672447 0.000000 20 H 5.998525 5.518466 6.995257 1.094794 0.000000 21 H 4.595329 4.583313 5.886259 1.095861 1.809193 22 H 6.311311 6.341418 7.577483 1.094703 1.816102 21 22 21 H 0.000000 22 H 1.813094 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491024 1.044353 0.930068 2 1 0 1.773011 1.313554 1.956851 3 6 0 1.657496 1.996298 -0.115835 4 1 0 2.463868 2.699609 -0.221758 5 6 0 0.480936 1.899463 -0.846037 6 1 0 0.288867 2.107995 -1.885434 7 6 0 -0.426205 1.309366 0.077318 8 1 0 -0.679097 1.782715 1.033259 9 6 0 1.392933 -0.411772 0.738199 10 8 0 0.953160 -1.232037 1.512965 11 8 0 1.958535 -0.770518 -0.464432 12 6 0 -1.425782 0.322491 -0.396252 13 8 0 -1.456792 -0.317735 -1.422068 14 8 0 -2.401268 0.210046 0.568919 15 6 0 -3.457059 -0.765578 0.355016 16 1 0 -3.565722 -1.035501 -0.703224 17 1 0 -3.185274 -1.637472 0.959449 18 1 0 -4.352122 -0.266391 0.738579 19 6 0 1.844297 -2.170875 -0.842206 20 1 0 2.118911 -2.817811 -0.002781 21 1 0 0.812745 -2.351972 -1.164720 22 1 0 2.549887 -2.255258 -1.674911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2736419 0.7302004 0.6091783 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2655392156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.001709 0.001665 -0.006643 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150334548708 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9962 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 0.000581204 0.007953148 0.000838649 2 1 -0.000115496 -0.000228578 -0.000491992 3 6 -0.000694855 0.000428863 -0.000729579 4 1 0.000767654 -0.000105359 0.000896361 5 6 -0.000722381 -0.000563267 0.000264237 6 1 0.000313332 -0.000138851 -0.000093133 7 6 0.000203341 0.001524063 -0.000154641 8 1 0.000114011 -0.000088749 0.000174587 9 6 0.000180538 -0.006078789 -0.000174916 10 8 -0.000089842 -0.000655493 0.000473385 11 8 0.000687198 -0.000678224 -0.000834964 12 6 -0.000813430 -0.002356207 -0.000551321 13 8 -0.000228111 0.000340008 0.000352344 14 8 -0.000707958 0.000357079 -0.001253449 15 6 0.000588576 -0.000325506 0.000781042 16 1 0.000960889 0.001270414 0.000547857 17 1 -0.000463445 -0.000831316 -0.000134774 18 1 -0.000162018 0.000073389 -0.000014809 19 6 -0.000257338 0.000088469 -0.000026308 20 1 -0.000223741 0.000007679 0.000011896 21 1 0.000032539 -0.000379274 0.000031464 22 1 0.000049331 0.000386501 0.000088065 ------------------------------------------------------------------- Cartesian Forces: Max 0.007953148 RMS 0.001372235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007322860 RMS 0.000991108 Search for a saddle point. Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11550 -0.00053 0.00095 0.00165 0.00530 Eigenvalues --- 0.01489 0.01538 0.02391 0.02689 0.04044 Eigenvalues --- 0.04665 0.05087 0.05944 0.05987 0.06013 Eigenvalues --- 0.06035 0.06043 0.07807 0.07979 0.09966 Eigenvalues --- 0.10528 0.11075 0.11321 0.11384 0.12027 Eigenvalues --- 0.13119 0.13788 0.14202 0.14269 0.14524 Eigenvalues --- 0.14753 0.14858 0.16301 0.16589 0.17849 Eigenvalues --- 0.20955 0.21376 0.24772 0.25806 0.25880 Eigenvalues --- 0.26006 0.26247 0.26259 0.26756 0.26963 Eigenvalues --- 0.27654 0.27677 0.32751 0.33460 0.35654 Eigenvalues --- 0.37156 0.37352 0.40262 0.50103 0.51076 Eigenvalues --- 0.75481 0.91672 0.92496 1.33665 1.72002 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.40826 -0.40570 -0.34348 -0.34340 0.24292 D2 D14 A5 A8 D19 1 -0.18439 -0.18095 0.17564 0.17419 0.15260 RFO step: Lambda0=6.556379480D-07 Lambda=-7.85729298D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06031391 RMS(Int)= 0.04380774 Iteration 2 RMS(Cart)= 0.07257997 RMS(Int)= 0.00920561 Iteration 3 RMS(Cart)= 0.01439511 RMS(Int)= 0.00024294 Iteration 4 RMS(Cart)= 0.00029491 RMS(Int)= 0.00007269 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07549 -0.00055 0.00000 -0.01038 -0.01038 2.06511 R2 2.69100 -0.00037 0.00000 0.00028 0.00028 2.69128 R3 2.78165 0.00732 0.00000 0.04321 0.04321 2.82486 R4 2.03187 0.00030 0.00000 0.00151 0.00151 2.03338 R5 2.62316 0.00096 0.00000 0.00115 0.00115 2.62431 R6 2.03593 0.00004 0.00000 -0.00070 -0.00070 2.03523 R7 2.68827 0.00016 0.00000 0.00145 0.00145 2.68972 R8 2.07167 0.00006 0.00000 -0.00144 -0.00144 2.07023 R9 2.80122 0.00169 0.00000 0.01129 0.01129 2.81251 R10 2.28844 0.00078 0.00000 -0.00107 -0.00107 2.28737 R11 2.60133 0.00091 0.00000 -0.00251 -0.00251 2.59882 R12 2.74938 -0.00015 0.00000 0.00092 0.00092 2.75030 R13 2.28583 -0.00051 0.00000 -0.00110 -0.00110 2.28472 R14 2.60191 -0.00027 0.00000 -0.00051 -0.00051 2.60140 R15 2.74648 -0.00083 0.00000 0.00016 0.00016 2.74663 R16 2.07400 -0.00098 0.00000 -0.00292 -0.00292 2.07108 R17 2.06958 0.00033 0.00000 -0.00062 -0.00062 2.06895 R18 2.06789 0.00017 0.00000 0.00096 0.00096 2.06885 R19 2.06886 -0.00006 0.00000 -0.00017 -0.00017 2.06870 R20 2.07088 0.00009 0.00000 0.00003 0.00003 2.07091 R21 2.06869 -0.00005 0.00000 -0.00029 -0.00029 2.06840 A1 2.08608 0.00015 0.00000 0.01685 0.01685 2.10293 A2 1.96214 0.00017 0.00000 -0.00328 -0.00328 1.95887 A3 2.18138 -0.00029 0.00000 -0.01313 -0.01313 2.16825 A4 2.21092 -0.00132 0.00000 -0.02353 -0.02356 2.18736 A5 1.81382 0.00037 0.00000 -0.00477 -0.00479 1.80904 A6 2.25167 0.00100 0.00000 0.02936 0.02937 2.28103 A7 2.27195 -0.00067 0.00000 -0.00917 -0.00920 2.26275 A8 1.80081 0.00083 0.00000 -0.00322 -0.00326 1.79755 A9 2.20533 -0.00017 0.00000 0.01089 0.01084 2.21618 A10 2.13410 -0.00004 0.00000 0.00057 0.00057 2.13467 A11 2.09301 0.00017 0.00000 0.00107 0.00107 2.09408 A12 1.99377 -0.00006 0.00000 -0.00173 -0.00173 1.99205 A13 2.22794 0.00004 0.00000 -0.00521 -0.00521 2.22273 A14 1.92229 0.00039 0.00000 -0.00145 -0.00145 1.92084 A15 2.13132 -0.00043 0.00000 0.00682 0.00682 2.13814 A16 2.03244 0.00004 0.00000 -0.00147 -0.00147 2.03097 A17 2.26607 0.00007 0.00000 -0.00024 -0.00025 2.26582 A18 1.88406 0.00013 0.00000 -0.00023 -0.00024 1.88382 A19 2.13304 -0.00020 0.00000 0.00050 0.00050 2.13354 A20 2.05593 -0.00157 0.00000 -0.01211 -0.01211 2.04381 A21 1.95944 -0.00261 0.00000 -0.01895 -0.01902 1.94041 A22 1.84722 0.00188 0.00000 0.04148 0.04158 1.88880 A23 1.80943 0.00023 0.00000 -0.02675 -0.02681 1.78262 A24 1.94006 0.00009 0.00000 -0.00517 -0.00510 1.93495 A25 1.94893 0.00044 0.00000 0.01022 0.00996 1.95888 A26 1.95272 -0.00002 0.00000 -0.00093 -0.00078 1.95195 A27 1.92835 -0.00006 0.00000 0.00184 0.00184 1.93018 A28 1.88534 0.00066 0.00000 0.00005 0.00005 1.88540 A29 1.79373 -0.00066 0.00000 -0.00306 -0.00306 1.79067 A30 1.94348 -0.00025 0.00000 -0.00410 -0.00410 1.93938 A31 1.95628 0.00019 0.00000 0.00126 0.00126 1.95754 A32 1.94993 0.00011 0.00000 0.00418 0.00418 1.95411 D1 0.65109 0.00016 0.00000 -0.00219 -0.00229 0.64880 D2 -2.37429 -0.00035 0.00000 -0.01379 -0.01370 -2.38799 D3 -2.11773 0.00000 0.00000 -0.00337 -0.00345 -2.12118 D4 1.14008 -0.00051 0.00000 -0.01496 -0.01486 1.12522 D5 0.67396 -0.00011 0.00000 0.00442 0.00441 0.67837 D6 -2.40658 -0.00009 0.00000 0.00116 0.00116 -2.40543 D7 -2.81756 0.00004 0.00000 0.00949 0.00949 -2.80807 D8 0.38508 0.00006 0.00000 0.00623 0.00624 0.39132 D9 -2.67361 0.00034 0.00000 0.02213 0.02216 -2.65145 D10 0.36309 0.00027 0.00000 0.00753 0.00768 0.37077 D11 0.58796 0.00003 0.00000 0.01514 0.01500 0.60296 D12 -2.65853 -0.00004 0.00000 0.00054 0.00052 -2.65801 D13 1.04239 -0.00001 0.00000 0.00905 0.00911 1.05150 D14 -2.49261 0.00021 0.00000 0.00842 0.00848 -2.48413 D15 -2.19870 -0.00012 0.00000 -0.00637 -0.00643 -2.20513 D16 0.54948 0.00011 0.00000 -0.00700 -0.00706 0.54242 D17 0.30869 -0.00014 0.00000 0.04425 0.04425 0.35294 D18 -2.83845 0.00002 0.00000 0.04849 0.04849 -2.78996 D19 3.08689 0.00007 0.00000 0.04411 0.04411 3.13101 D20 -0.06024 0.00023 0.00000 0.04835 0.04835 -0.01190 D21 -3.06102 0.00006 0.00000 0.02485 0.02485 -3.03617 D22 0.13763 0.00007 0.00000 0.02227 0.02227 0.15990 D23 -0.82567 0.00005 0.00000 0.03797 0.03797 -0.78770 D24 1.30408 0.00014 0.00000 0.03409 0.03409 1.33817 D25 -2.91578 0.00022 0.00000 0.03735 0.03735 -2.87843 D26 -3.08219 0.00005 0.00000 0.02601 0.02601 -3.05618 D27 0.05437 0.00020 0.00000 0.02985 0.02986 0.08423 D28 -0.37292 -0.00018 0.00000 -0.43612 -0.43583 -0.80875 D29 1.74656 -0.00036 0.00000 -0.42641 -0.42633 1.32023 D30 -2.47911 0.00051 0.00000 -0.42184 -0.42221 -2.90132 Item Value Threshold Converged? Maximum Force 0.007323 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.581899 0.001800 NO RMS Displacement 0.133522 0.001200 NO Predicted change in Energy=-5.878169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276980 1.400458 0.889357 2 1 0 1.445271 1.815494 1.886182 3 6 0 1.383863 2.227441 -0.265167 4 1 0 2.102046 3.017202 -0.400486 5 6 0 0.291587 1.854714 -1.037541 6 1 0 0.164518 1.882248 -2.106661 7 6 0 -0.586371 1.263450 -0.085971 8 1 0 -0.980652 1.819575 0.771602 9 6 0 1.393388 -0.089727 0.870029 10 8 0 1.009118 -0.867386 1.714253 11 8 0 2.087881 -0.494102 -0.245961 12 6 0 -1.391721 0.068702 -0.458896 13 8 0 -1.224766 -0.729829 -1.351204 14 8 0 -2.446562 -0.022928 0.420843 15 6 0 -3.305975 -1.189346 0.305017 16 1 0 -3.576590 -1.379560 -0.739841 17 1 0 -2.778026 -2.047451 0.733512 18 1 0 -4.170593 -0.899258 0.910691 19 6 0 2.165091 -1.929395 -0.474332 20 1 0 2.408366 -2.454556 0.454865 21 1 0 1.200492 -2.261449 -0.874627 22 1 0 2.965865 -2.010365 -1.216118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092811 0.000000 3 C 1.424166 2.191295 0.000000 4 H 2.226721 2.665390 1.076020 0.000000 5 C 2.211398 3.143355 1.388723 2.243875 0.000000 6 H 3.231999 4.193755 2.235411 2.820136 1.076997 7 C 2.107632 2.884737 2.200729 3.225236 1.423338 8 H 2.299223 2.669720 2.613842 3.508721 2.211973 9 C 1.494850 2.159890 2.580316 3.430658 2.938306 10 O 2.428029 2.723533 3.692762 4.555945 3.936629 11 O 2.352841 3.208303 2.811193 3.514730 3.061079 12 C 3.273122 4.074211 3.521584 4.572031 2.521547 13 O 3.977055 4.907996 4.090216 5.100174 3.012901 14 O 4.013764 4.546798 4.495212 5.532342 3.626278 15 C 5.296415 5.839818 5.830447 6.887631 4.900124 16 H 5.825799 6.505648 6.151574 7.189825 5.050936 17 H 5.324982 5.838426 6.049246 7.124026 5.271247 18 H 5.913138 6.313429 6.481579 7.510248 5.593838 19 C 3.706253 4.484904 4.234779 4.947550 4.259895 20 H 4.041034 4.605382 4.846561 5.546674 5.027707 21 H 4.065348 4.929852 4.533784 5.376036 4.218465 22 H 4.349606 5.154965 4.622341 5.166030 4.703455 6 7 8 9 10 6 H 0.000000 7 C 2.242752 0.000000 8 H 3.098345 1.095520 0.000000 9 C 3.776175 2.581564 3.048145 0.000000 10 O 4.782596 3.213542 3.473836 1.210426 0.000000 11 O 3.578906 3.204092 3.975478 1.375235 2.268371 12 C 2.902751 1.488316 2.179142 3.089980 3.370885 13 O 3.053485 2.445715 3.326463 3.492611 3.795548 14 O 4.103135 2.317745 2.380492 3.866711 3.785201 15 C 5.224481 3.683113 3.831244 4.859260 4.550783 16 H 5.148153 4.044065 4.388374 5.381081 5.226243 17 H 5.671656 4.054253 4.264492 4.609990 4.086180 18 H 5.969453 4.303172 4.193700 5.622711 5.241768 19 C 4.603848 4.232686 5.050032 2.405662 2.693332 20 H 5.513995 4.804635 5.463877 2.606714 2.462328 21 H 4.445377 4.029859 4.911437 2.792384 2.946579 22 H 4.877812 4.961197 5.847603 3.242459 3.704366 11 12 13 14 15 11 O 0.000000 12 C 3.531249 0.000000 13 O 3.500108 1.209024 0.000000 14 O 4.607364 1.376600 2.265535 0.000000 15 C 5.466316 2.414666 2.699195 1.453456 0.000000 16 H 5.754492 2.636294 2.515351 2.112960 1.095967 17 H 5.200895 2.796744 2.914581 2.075168 1.094843 18 H 6.377341 3.245742 3.717899 1.995040 1.094786 19 C 1.455398 4.079651 3.701215 5.069843 5.575627 20 H 2.106478 4.652145 4.408652 5.429945 5.854647 21 H 2.075138 3.510271 2.907724 4.471042 4.780084 22 H 2.002777 4.887173 4.383994 5.993657 6.505682 16 17 18 19 20 16 H 0.000000 17 H 1.804038 0.000000 18 H 1.818732 1.813555 0.000000 19 C 5.774056 5.089915 6.566610 0.000000 20 H 6.196986 5.209802 6.775649 1.094707 0.000000 21 H 4.859671 4.296569 5.821638 1.095878 1.806598 22 H 6.590028 6.065865 7.529071 1.094551 1.816672 21 22 21 H 0.000000 22 H 1.815545 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494577 1.066766 0.925778 2 1 0 1.765852 1.342137 1.947941 3 6 0 1.684470 1.986455 -0.144906 4 1 0 2.512283 2.667121 -0.241024 5 6 0 0.517151 1.869787 -0.888080 6 1 0 0.353487 2.030657 -1.940343 7 6 0 -0.404444 1.321194 0.047655 8 1 0 -0.671534 1.836024 0.977051 9 6 0 1.373559 -0.412984 0.751788 10 8 0 0.905385 -1.208633 1.534658 11 8 0 1.950497 -0.796935 -0.436066 12 6 0 -1.402423 0.310352 -0.396552 13 8 0 -1.399256 -0.404184 -1.371830 14 8 0 -2.422580 0.287335 0.527448 15 6 0 -3.459179 -0.714928 0.344506 16 1 0 -3.797861 -0.748652 -0.697272 17 1 0 -3.056562 -1.684482 0.655226 18 1 0 -4.242355 -0.362658 1.023548 19 6 0 1.791129 -2.194398 -0.810073 20 1 0 1.985359 -2.846942 0.047158 21 1 0 0.771038 -2.330428 -1.186712 22 1 0 2.538876 -2.316900 -1.599952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2785460 0.7383196 0.6128546 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8867139341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.009977 0.002795 0.005950 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150412597069 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9962 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 -0.000782072 -0.007802876 -0.001243269 2 1 0.000003907 0.000288991 0.000572158 3 6 0.000360583 -0.000589779 0.001006964 4 1 -0.000760776 0.000014183 -0.001099786 5 6 0.001484468 0.000698176 0.000450078 6 1 -0.000730814 0.000148139 0.000075306 7 6 -0.000338906 -0.001698662 -0.000779056 8 1 -0.000120217 0.000115499 -0.000045544 9 6 -0.000134281 0.006388032 0.000284734 10 8 0.000249446 0.000477948 -0.000315707 11 8 -0.000445188 0.000163116 0.000470175 12 6 0.001133965 0.001875750 -0.000047681 13 8 -0.000058198 0.000013851 0.000500886 14 8 0.000011877 -0.000731947 -0.000702149 15 6 0.000016435 0.000252873 0.000520035 16 1 0.000785758 0.001039737 0.000555276 17 1 -0.000028883 -0.000189434 -0.000065416 18 1 -0.000741841 -0.000499268 -0.000099544 19 6 0.000246285 0.000049862 0.000198286 20 1 0.000071808 -0.000042482 0.000110635 21 1 -0.000196891 0.000029780 -0.000300535 22 1 -0.000026465 -0.000001494 -0.000045844 ------------------------------------------------------------------- Cartesian Forces: Max 0.007802876 RMS 0.001376780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007066234 RMS 0.000960230 Search for a saddle point. Step number 19 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11552 -0.00015 0.00093 0.00166 0.00530 Eigenvalues --- 0.01491 0.01540 0.02388 0.02697 0.04046 Eigenvalues --- 0.04665 0.05087 0.05936 0.05988 0.06012 Eigenvalues --- 0.06034 0.06040 0.07851 0.08001 0.09976 Eigenvalues --- 0.10545 0.11087 0.11311 0.11383 0.12027 Eigenvalues --- 0.13117 0.13788 0.14198 0.14251 0.14525 Eigenvalues --- 0.14753 0.14851 0.16300 0.16602 0.17856 Eigenvalues --- 0.20953 0.21380 0.24773 0.25807 0.25881 Eigenvalues --- 0.26010 0.26246 0.26256 0.26756 0.26963 Eigenvalues --- 0.27654 0.27676 0.32852 0.33487 0.35654 Eigenvalues --- 0.37160 0.37355 0.40268 0.50103 0.51078 Eigenvalues --- 0.75484 0.91676 0.92498 1.33678 1.72002 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.40810 -0.40602 -0.34490 -0.34314 0.24292 D2 D14 A5 A8 D19 1 -0.18277 -0.18117 0.17553 0.17452 0.15213 RFO step: Lambda0=2.980900719D-06 Lambda=-4.50548755D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08568132 RMS(Int)= 0.06120641 Iteration 2 RMS(Cart)= 0.07263946 RMS(Int)= 0.02467834 Iteration 3 RMS(Cart)= 0.04729343 RMS(Int)= 0.00275071 Iteration 4 RMS(Cart)= 0.00285965 RMS(Int)= 0.00012010 Iteration 5 RMS(Cart)= 0.00000696 RMS(Int)= 0.00012000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06511 0.00063 0.00000 0.01237 0.01237 2.07749 R2 2.69128 0.00012 0.00000 0.00090 0.00090 2.69218 R3 2.82486 -0.00707 0.00000 -0.04229 -0.04229 2.78256 R4 2.03338 -0.00036 0.00000 -0.00240 -0.00240 2.03099 R5 2.62431 -0.00159 0.00000 -0.00035 -0.00035 2.62396 R6 2.03523 0.00002 0.00000 0.00052 0.00052 2.03575 R7 2.68972 -0.00059 0.00000 0.00093 0.00093 2.69065 R8 2.07023 0.00007 0.00000 0.00433 0.00433 2.07457 R9 2.81251 -0.00219 0.00000 -0.01560 -0.01560 2.79691 R10 2.28737 -0.00061 0.00000 0.00199 0.00199 2.28936 R11 2.59882 -0.00059 0.00000 0.00079 0.00079 2.59960 R12 2.75030 -0.00002 0.00000 -0.00053 -0.00053 2.74977 R13 2.28472 -0.00039 0.00000 -0.00048 -0.00048 2.28424 R14 2.60140 0.00011 0.00000 0.00493 0.00493 2.60632 R15 2.74663 -0.00058 0.00000 -0.00236 -0.00236 2.74428 R16 2.07108 -0.00090 0.00000 -0.00500 -0.00500 2.06608 R17 2.06895 0.00011 0.00000 -0.00030 -0.00030 2.06865 R18 2.06885 0.00040 0.00000 0.00133 0.00133 2.07017 R19 2.06870 0.00013 0.00000 0.00074 0.00074 2.06944 R20 2.07091 0.00027 0.00000 0.00283 0.00283 2.07374 R21 2.06840 0.00001 0.00000 -0.00043 -0.00043 2.06797 A1 2.10293 -0.00023 0.00000 -0.01857 -0.01857 2.08436 A2 1.95887 -0.00023 0.00000 0.00214 0.00214 1.96101 A3 2.16825 0.00043 0.00000 0.01538 0.01538 2.18364 A4 2.18736 0.00158 0.00000 0.03017 0.03000 2.21736 A5 1.80904 -0.00058 0.00000 0.00175 0.00164 1.81067 A6 2.28103 -0.00104 0.00000 -0.03468 -0.03472 2.24631 A7 2.26275 0.00108 0.00000 0.01572 0.01572 2.27848 A8 1.79755 -0.00091 0.00000 0.00185 0.00185 1.79940 A9 2.21618 -0.00015 0.00000 -0.01738 -0.01738 2.19879 A10 2.13467 -0.00007 0.00000 -0.00361 -0.00361 2.13106 A11 2.09408 0.00003 0.00000 0.00595 0.00595 2.10003 A12 1.99205 0.00001 0.00000 -0.00124 -0.00124 1.99080 A13 2.22273 -0.00003 0.00000 0.00262 0.00262 2.22535 A14 1.92084 -0.00018 0.00000 0.00224 0.00224 1.92308 A15 2.13814 0.00021 0.00000 -0.00484 -0.00484 2.13329 A16 2.03097 0.00033 0.00000 0.00344 0.00344 2.03440 A17 2.26582 0.00004 0.00000 0.00258 0.00257 2.26839 A18 1.88382 0.00035 0.00000 0.00712 0.00711 1.89094 A19 2.13354 -0.00039 0.00000 -0.00971 -0.00971 2.12382 A20 2.04381 -0.00070 0.00000 -0.01505 -0.01505 2.02876 A21 1.94041 -0.00213 0.00000 -0.03012 -0.03014 1.91027 A22 1.88880 0.00044 0.00000 0.03986 0.03992 1.92872 A23 1.78262 0.00156 0.00000 -0.01185 -0.01200 1.77063 A24 1.93495 0.00029 0.00000 -0.00214 -0.00200 1.93296 A25 1.95888 -0.00006 0.00000 0.00285 0.00257 1.96145 A26 1.95195 -0.00006 0.00000 0.00167 0.00162 1.95357 A27 1.93018 0.00005 0.00000 0.00252 0.00251 1.93270 A28 1.88540 -0.00012 0.00000 -0.01004 -0.01004 1.87536 A29 1.79067 -0.00003 0.00000 0.00566 0.00566 1.79633 A30 1.93938 0.00017 0.00000 0.00428 0.00428 1.94366 A31 1.95754 0.00002 0.00000 -0.00059 -0.00060 1.95694 A32 1.95411 -0.00011 0.00000 -0.00220 -0.00219 1.95192 D1 0.64880 -0.00007 0.00000 -0.02672 -0.02704 0.62176 D2 -2.38799 0.00043 0.00000 0.00110 0.00142 -2.38657 D3 -2.12118 0.00010 0.00000 -0.02330 -0.02362 -2.14480 D4 1.12522 0.00061 0.00000 0.00452 0.00484 1.13006 D5 0.67837 0.00003 0.00000 0.02028 0.02028 0.69865 D6 -2.40543 0.00010 0.00000 0.02028 0.02028 -2.38515 D7 -2.80807 -0.00014 0.00000 0.01289 0.01289 -2.79517 D8 0.39132 -0.00007 0.00000 0.01289 0.01290 0.40422 D9 -2.65145 -0.00035 0.00000 -0.00720 -0.00689 -2.65833 D10 0.37077 -0.00029 0.00000 -0.00712 -0.00679 0.36398 D11 0.60296 -0.00003 0.00000 0.01696 0.01663 0.61958 D12 -2.65801 0.00003 0.00000 0.01703 0.01672 -2.64129 D13 1.05150 0.00003 0.00000 0.00152 0.00153 1.05303 D14 -2.48413 -0.00008 0.00000 0.00462 0.00463 -2.47950 D15 -2.20513 0.00020 0.00000 0.00461 0.00460 -2.20053 D16 0.54242 0.00009 0.00000 0.00771 0.00770 0.55012 D17 0.35294 0.00013 0.00000 0.12768 0.12769 0.48063 D18 -2.78996 0.00007 0.00000 0.12052 0.12051 -2.66946 D19 3.13101 0.00001 0.00000 0.12986 0.12988 -3.02230 D20 -0.01190 -0.00005 0.00000 0.12270 0.12269 0.11080 D21 -3.03617 0.00002 0.00000 0.02089 0.02089 -3.01527 D22 0.15990 0.00010 0.00000 0.02062 0.02062 0.18052 D23 -0.78770 0.00004 0.00000 0.07638 0.07638 -0.71132 D24 1.33817 0.00020 0.00000 0.07674 0.07674 1.41491 D25 -2.87843 0.00001 0.00000 0.07270 0.07269 -2.80574 D26 -3.05618 -0.00029 0.00000 -0.01936 -0.01938 -3.07556 D27 0.08423 -0.00035 0.00000 -0.02586 -0.02584 0.05838 D28 -0.80875 0.00023 0.00000 -0.52733 -0.52698 -1.33573 D29 1.32023 -0.00046 0.00000 -0.52257 -0.52272 0.79750 D30 -2.90132 0.00041 0.00000 -0.50973 -0.50993 2.87194 Item Value Threshold Converged? Maximum Force 0.007066 0.000450 NO RMS Force 0.000960 0.000300 NO Maximum Displacement 0.929672 0.001800 NO RMS Displacement 0.175619 0.001200 NO Predicted change in Energy=-3.924117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298710 1.401022 0.869430 2 1 0 1.486187 1.848010 1.856165 3 6 0 1.374029 2.218423 -0.294951 4 1 0 2.051627 3.033906 -0.470850 5 6 0 0.270693 1.829562 -1.042934 6 1 0 0.105213 1.845775 -2.107298 7 6 0 -0.581512 1.229510 -0.072898 8 1 0 -0.965924 1.787507 0.790851 9 6 0 1.430285 -0.065478 0.884714 10 8 0 1.058622 -0.830383 1.747536 11 8 0 2.125636 -0.491224 -0.223276 12 6 0 -1.373566 0.027133 -0.415708 13 8 0 -1.153585 -0.842621 -1.225806 14 8 0 -2.498414 0.006376 0.382100 15 6 0 -3.360524 -1.154334 0.246341 16 1 0 -3.946946 -1.066831 -0.672249 17 1 0 -2.767204 -2.074270 0.241551 18 1 0 -3.979896 -1.071610 1.146133 19 6 0 2.196847 -1.929254 -0.433911 20 1 0 2.357884 -2.452528 0.514506 21 1 0 1.256553 -2.239506 -0.907017 22 1 0 3.048494 -2.035255 -1.112883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099360 0.000000 3 C 1.424641 2.185655 0.000000 4 H 2.242665 2.672278 1.074752 0.000000 5 C 2.213053 3.143652 1.388539 2.224736 0.000000 6 H 3.237770 4.197158 2.243515 2.806803 1.077273 7 C 2.110126 2.894685 2.202588 3.216773 1.423828 8 H 2.298720 2.674211 2.615346 3.500145 2.212184 9 C 1.472470 2.146690 2.571183 3.439448 2.941370 10 O 2.409954 2.714480 3.683267 4.565087 3.934827 11 O 2.336324 3.194525 2.812871 3.534588 3.081997 12 C 3.268059 4.081077 3.516477 4.558034 2.519077 13 O 3.929083 4.868926 4.077415 5.086335 3.033574 14 O 4.074393 4.630500 4.510805 5.531395 3.608696 15 C 5.350378 5.924206 5.838191 6.880923 4.873562 16 H 5.998665 6.663941 6.264824 7.269077 5.129813 17 H 5.385493 6.006879 5.988727 7.058477 5.110638 18 H 5.835594 6.237499 6.447135 7.473230 5.592524 19 C 3.687287 4.474059 4.230788 4.965421 4.267279 20 H 4.012190 4.588522 4.841588 5.582622 5.011814 21 H 4.051048 4.939200 4.501284 5.350818 4.188999 22 H 4.335817 5.131842 4.643988 5.205991 4.760030 6 7 8 9 10 6 H 0.000000 7 C 2.233867 0.000000 8 H 3.090307 1.097813 0.000000 9 C 3.789570 2.577080 3.030541 0.000000 10 O 4.788586 3.201121 3.444906 1.211476 0.000000 11 O 3.618455 3.211260 3.972255 1.375651 2.266638 12 C 2.890627 1.480061 2.172757 3.092127 3.366080 13 O 3.096623 2.439302 3.319592 3.425584 3.706045 14 O 4.044672 2.318964 2.384959 3.961371 3.900908 15 C 5.152825 3.675260 3.832105 4.954288 4.678395 16 H 5.192556 4.118076 4.378858 5.686954 5.564798 17 H 5.397650 3.973800 4.296470 4.697639 4.295601 18 H 5.981979 4.281379 4.169508 5.509147 5.080014 19 C 4.628823 4.222250 5.031647 2.408329 2.694769 20 H 5.515776 4.747894 5.394623 2.587567 2.416568 21 H 4.410871 4.013516 4.902958 2.822566 3.011886 22 H 4.971334 4.991714 5.861166 3.238675 3.686910 11 12 13 14 15 11 O 0.000000 12 C 3.542617 0.000000 13 O 3.447004 1.208769 0.000000 14 O 4.689982 1.379207 2.261576 0.000000 15 C 5.546008 2.404616 2.671135 1.452210 0.000000 16 H 6.116302 2.807999 2.856495 2.088461 1.093323 17 H 5.163524 2.605784 2.504768 2.102639 1.094684 18 H 6.284080 3.231028 3.696832 1.985092 1.095488 19 C 1.455118 4.071317 3.610161 5.143735 5.652221 20 H 2.108310 4.575776 4.236850 5.444940 5.870043 21 H 2.068646 3.506646 2.803869 4.561315 4.881110 22 H 2.006763 4.928906 4.369507 6.096837 6.610523 16 17 18 19 20 16 H 0.000000 17 H 1.800487 0.000000 18 H 1.818687 1.814999 0.000000 19 C 6.208604 5.011893 6.433059 0.000000 20 H 6.563491 5.146271 6.517158 1.095099 0.000000 21 H 5.339165 4.187736 5.744546 1.097378 1.810810 22 H 7.075888 5.971462 7.445135 1.094323 1.816439 21 22 21 H 0.000000 22 H 1.815255 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496115 1.100548 0.880544 2 1 0 1.792480 1.415078 1.891400 3 6 0 1.634027 2.012858 -0.204939 4 1 0 2.413428 2.739505 -0.344978 5 6 0 0.452099 1.859111 -0.917293 6 1 0 0.240826 2.005645 -1.963433 7 6 0 -0.431361 1.288805 0.042674 8 1 0 -0.689959 1.804808 0.976516 9 6 0 1.414748 -0.363947 0.750933 10 8 0 0.977349 -1.152787 1.559690 11 8 0 1.988309 -0.768339 -0.432245 12 6 0 -1.404248 0.249378 -0.361878 13 8 0 -1.350741 -0.556234 -1.261460 14 8 0 -2.481485 0.305114 0.497580 15 6 0 -3.507846 -0.704417 0.306946 16 1 0 -4.117994 -0.443716 -0.562024 17 1 0 -3.054724 -1.692828 0.180225 18 1 0 -4.065723 -0.627489 1.246599 19 6 0 1.840771 -2.173559 -0.780034 20 1 0 1.968852 -2.807257 0.103857 21 1 0 0.844288 -2.300355 -1.221827 22 1 0 2.635240 -2.328090 -1.516568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3026868 0.7298838 0.6043619 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8914653711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.010712 -0.001872 -0.008715 Ang= 1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150243780050 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9962 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 0.001020384 0.008793629 0.000775699 2 1 -0.000596112 -0.000394951 -0.000866365 3 6 -0.002206084 0.000294307 -0.000702520 4 1 0.001560620 -0.000513263 0.000981630 5 6 -0.001423029 -0.002095974 0.000417127 6 1 0.000709523 0.000690566 0.000054261 7 6 0.001585617 0.003204806 0.001258657 8 1 0.000242590 -0.000021620 -0.000505872 9 6 0.000637271 -0.006565923 -0.000092854 10 8 -0.000044894 -0.000318286 0.000421500 11 8 0.000388067 -0.000250607 -0.000869376 12 6 -0.001991132 -0.001063122 -0.000914604 13 8 0.000676717 -0.000705985 -0.000660109 14 8 0.001872244 -0.000682219 -0.001666904 15 6 -0.001670299 0.000533107 0.002213760 16 1 0.000450647 0.000785017 -0.000034227 17 1 0.000411288 -0.000280861 0.000029810 18 1 -0.001453370 -0.001357285 -0.000065672 19 6 -0.000195212 -0.000073978 -0.000039271 20 1 -0.000059675 -0.000149792 -0.000043903 21 1 0.000064069 -0.000041692 0.000197054 22 1 0.000020770 0.000214125 0.000112181 ------------------------------------------------------------------- Cartesian Forces: Max 0.008793629 RMS 0.001668018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007226164 RMS 0.001173386 Search for a saddle point. Step number 20 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11550 -0.00011 0.00093 0.00168 0.00531 Eigenvalues --- 0.01491 0.01540 0.02399 0.02698 0.04045 Eigenvalues --- 0.04665 0.05087 0.05957 0.05988 0.06010 Eigenvalues --- 0.06033 0.06039 0.07924 0.07997 0.09978 Eigenvalues --- 0.10548 0.11091 0.11301 0.11380 0.12029 Eigenvalues --- 0.13114 0.13787 0.14193 0.14239 0.14534 Eigenvalues --- 0.14752 0.14845 0.16308 0.16617 0.17861 Eigenvalues --- 0.20954 0.21382 0.24773 0.25808 0.25880 Eigenvalues --- 0.26013 0.26245 0.26254 0.26756 0.26963 Eigenvalues --- 0.27653 0.27675 0.32894 0.33512 0.35655 Eigenvalues --- 0.37161 0.37354 0.40273 0.50115 0.51078 Eigenvalues --- 0.75495 0.91679 0.92502 1.33675 1.72002 Eigenvectors required to have negative eigenvalues: D4 D13 D15 D3 R5 1 -0.40823 -0.40556 -0.34364 -0.34334 0.24292 D2 D14 A5 A8 D19 1 -0.18443 -0.18067 0.17604 0.17452 0.15258 RFO step: Lambda0=7.790280055D-07 Lambda=-6.05898121D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06100146 RMS(Int)= 0.04341825 Iteration 2 RMS(Cart)= 0.07340819 RMS(Int)= 0.00893993 Iteration 3 RMS(Cart)= 0.01353395 RMS(Int)= 0.00020591 Iteration 4 RMS(Cart)= 0.00026235 RMS(Int)= 0.00004878 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07749 -0.00104 0.00000 -0.00575 -0.00575 2.07174 R2 2.69218 -0.00109 0.00000 -0.00066 -0.00066 2.69152 R3 2.78256 0.00723 0.00000 0.01819 0.01819 2.80076 R4 2.03099 0.00043 0.00000 0.00129 0.00129 2.03228 R5 2.62396 0.00068 0.00000 -0.00011 -0.00011 2.62384 R6 2.03575 -0.00015 0.00000 -0.00023 -0.00023 2.03552 R7 2.69065 -0.00048 0.00000 -0.00090 -0.00090 2.68975 R8 2.07457 -0.00049 0.00000 -0.00262 -0.00262 2.07195 R9 2.79691 0.00342 0.00000 0.00804 0.00804 2.80495 R10 2.28936 0.00051 0.00000 -0.00095 -0.00095 2.28840 R11 2.59960 0.00072 0.00000 -0.00009 -0.00009 2.59951 R12 2.74977 0.00001 0.00000 0.00008 0.00008 2.74986 R13 2.28424 0.00107 0.00000 0.00039 0.00039 2.28463 R14 2.60632 0.00061 0.00000 -0.00273 -0.00273 2.60359 R15 2.74428 0.00140 0.00000 0.00106 0.00106 2.74534 R16 2.06608 -0.00015 0.00000 0.00292 0.00292 2.06901 R17 2.06865 0.00046 0.00000 0.00076 0.00076 2.06942 R18 2.07017 0.00067 0.00000 -0.00095 -0.00095 2.06922 R19 2.06944 0.00002 0.00000 -0.00013 -0.00013 2.06931 R20 2.07374 -0.00013 0.00000 -0.00142 -0.00142 2.07232 R21 2.06797 -0.00007 0.00000 0.00030 0.00030 2.06827 A1 2.08436 0.00026 0.00000 0.00806 0.00806 2.09242 A2 1.96101 0.00028 0.00000 -0.00106 -0.00106 1.95995 A3 2.18364 -0.00054 0.00000 -0.00628 -0.00628 2.17736 A4 2.21736 -0.00229 0.00000 -0.01462 -0.01467 2.20269 A5 1.81067 0.00130 0.00000 0.00026 0.00023 1.81090 A6 2.24631 0.00107 0.00000 0.01628 0.01627 2.26258 A7 2.27848 -0.00143 0.00000 -0.00819 -0.00819 2.27028 A8 1.79940 0.00105 0.00000 -0.00028 -0.00028 1.79912 A9 2.19879 0.00042 0.00000 0.00870 0.00870 2.20750 A10 2.13106 -0.00001 0.00000 0.00269 0.00269 2.13374 A11 2.10003 -0.00046 0.00000 -0.00432 -0.00432 2.09571 A12 1.99080 0.00041 0.00000 0.00091 0.00091 1.99171 A13 2.22535 -0.00013 0.00000 -0.00154 -0.00154 2.22380 A14 1.92308 0.00028 0.00000 -0.00058 -0.00058 1.92250 A15 2.13329 -0.00014 0.00000 0.00206 0.00206 2.13535 A16 2.03440 -0.00025 0.00000 -0.00103 -0.00103 2.03337 A17 2.26839 -0.00026 0.00000 -0.00142 -0.00142 2.26697 A18 1.89094 -0.00044 0.00000 -0.00420 -0.00420 1.88674 A19 2.12382 0.00070 0.00000 0.00563 0.00563 2.12945 A20 2.02876 0.00320 0.00000 0.01169 0.01169 2.04045 A21 1.91027 -0.00193 0.00000 0.01268 0.01262 1.92289 A22 1.92872 -0.00046 0.00000 -0.03286 -0.03282 1.89590 A23 1.77063 0.00335 0.00000 0.02307 0.02303 1.79366 A24 1.93296 0.00025 0.00000 0.00334 0.00335 1.93630 A25 1.96145 -0.00059 0.00000 -0.00505 -0.00522 1.95623 A26 1.95357 -0.00050 0.00000 -0.00062 -0.00052 1.95305 A27 1.93270 0.00024 0.00000 -0.00036 -0.00036 1.93233 A28 1.87536 0.00010 0.00000 0.00410 0.00410 1.87946 A29 1.79633 -0.00036 0.00000 -0.00270 -0.00270 1.79363 A30 1.94366 -0.00017 0.00000 -0.00187 -0.00187 1.94179 A31 1.95694 0.00002 0.00000 0.00010 0.00010 1.95704 A32 1.95192 0.00017 0.00000 0.00090 0.00091 1.95282 D1 0.62176 0.00051 0.00000 0.01841 0.01832 0.64008 D2 -2.38657 -0.00019 0.00000 0.00225 0.00234 -2.38423 D3 -2.14480 0.00045 0.00000 0.01601 0.01592 -2.12887 D4 1.13006 -0.00024 0.00000 -0.00014 -0.00005 1.13001 D5 0.69865 -0.00017 0.00000 -0.01843 -0.01843 0.68021 D6 -2.38515 -0.00024 0.00000 -0.01734 -0.01734 -2.40249 D7 -2.79517 -0.00010 0.00000 -0.01437 -0.01437 -2.80954 D8 0.40422 -0.00017 0.00000 -0.01328 -0.01328 0.39094 D9 -2.65833 -0.00007 0.00000 -0.00122 -0.00113 -2.65946 D10 0.36398 0.00035 0.00000 0.00168 0.00176 0.36574 D11 0.61958 -0.00043 0.00000 -0.01445 -0.01453 0.60506 D12 -2.64129 -0.00001 0.00000 -0.01155 -0.01164 -2.65293 D13 1.05303 -0.00014 0.00000 -0.00288 -0.00289 1.05014 D14 -2.47950 -0.00026 0.00000 -0.00494 -0.00495 -2.48445 D15 -2.20053 0.00007 0.00000 -0.00167 -0.00166 -2.20219 D16 0.55012 -0.00004 0.00000 -0.00372 -0.00372 0.54640 D17 0.48063 0.00007 0.00000 -0.07113 -0.07113 0.40950 D18 -2.66946 -0.00009 0.00000 -0.07027 -0.07028 -2.73973 D19 -3.02230 -0.00010 0.00000 -0.07253 -0.07253 -3.09483 D20 0.11080 -0.00026 0.00000 -0.07167 -0.07167 0.03912 D21 -3.01527 0.00002 0.00000 -0.01429 -0.01429 -3.02956 D22 0.18052 -0.00005 0.00000 -0.01313 -0.01313 0.16739 D23 -0.71132 -0.00003 0.00000 -0.02402 -0.02402 -0.73534 D24 1.41491 -0.00003 0.00000 -0.02392 -0.02392 1.39100 D25 -2.80574 0.00003 0.00000 -0.02243 -0.02243 -2.82817 D26 -3.07556 -0.00036 0.00000 -0.00420 -0.00420 -3.07976 D27 0.05838 -0.00051 0.00000 -0.00346 -0.00346 0.05493 D28 -1.33573 0.00065 0.00000 0.43312 0.43327 -0.90246 D29 0.79750 -0.00061 0.00000 0.42426 0.42434 1.22184 D30 2.87194 0.00042 0.00000 0.42160 0.42136 -2.98989 Item Value Threshold Converged? Maximum Force 0.007226 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.742583 0.001800 NO RMS Displacement 0.137726 0.001200 NO Predicted change in Energy=-3.607405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293994 1.397174 0.878982 2 1 0 1.475812 1.826641 1.871158 3 6 0 1.376724 2.223577 -0.278093 4 1 0 2.074128 3.026750 -0.436523 5 6 0 0.274492 1.845737 -1.033205 6 1 0 0.120695 1.875727 -2.098896 7 6 0 -0.584251 1.243736 -0.070867 8 1 0 -0.967913 1.793963 0.796430 9 6 0 1.421360 -0.079430 0.873454 10 8 0 1.056394 -0.852618 1.731026 11 8 0 2.103748 -0.492022 -0.247435 12 6 0 -1.385785 0.048305 -0.433743 13 8 0 -1.200747 -0.775858 -1.298694 14 8 0 -2.463837 -0.020002 0.421456 15 6 0 -3.339031 -1.171561 0.285471 16 1 0 -3.651642 -1.287164 -0.757435 17 1 0 -2.803751 -2.060867 0.634509 18 1 0 -4.178245 -0.916474 0.940937 19 6 0 2.183053 -1.928272 -0.467417 20 1 0 2.386432 -2.453315 0.471762 21 1 0 1.230982 -2.251289 -0.905374 22 1 0 3.010599 -2.018808 -1.177956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096318 0.000000 3 C 1.424293 2.187843 0.000000 4 H 2.234879 2.669014 1.075435 0.000000 5 C 2.212929 3.143065 1.388478 2.233722 0.000000 6 H 3.236264 4.195245 2.239181 2.811448 1.077150 7 C 2.110346 2.890519 2.201920 3.221773 1.423354 8 H 2.297929 2.669812 2.614668 3.506273 2.212196 9 C 1.482097 2.152089 2.575247 3.433730 2.942265 10 O 2.417436 2.715506 3.688109 4.558898 3.941251 11 O 2.343839 3.202958 2.811403 3.523974 3.070624 12 C 3.274738 4.082130 3.519587 4.565319 2.519253 13 O 3.960817 4.897441 4.084311 5.091952 3.019863 14 O 4.042154 4.586127 4.502547 5.532808 3.618766 15 C 5.330626 5.889510 5.838057 6.888351 4.888817 16 H 5.860277 6.549509 6.151385 7.176161 5.030471 17 H 5.367432 5.912417 6.055219 7.129142 5.245798 18 H 5.941566 6.352823 6.496433 7.519214 5.599456 19 C 3.696188 4.479787 4.233658 4.956316 4.266833 20 H 4.023123 4.594079 4.843048 5.563599 5.020664 21 H 4.061918 4.939492 4.520968 5.365484 4.209137 22 H 4.341274 5.141998 4.634343 5.185013 4.737293 6 7 8 9 10 6 H 0.000000 7 C 2.238138 0.000000 8 H 3.094296 1.096426 0.000000 9 C 3.788038 2.581664 3.037130 0.000000 10 O 4.794550 3.214536 3.460589 1.210971 0.000000 11 O 3.600923 3.204586 3.968688 1.375601 2.267441 12 C 2.895114 1.484315 2.176067 3.099216 3.385576 13 O 3.068784 2.442619 3.323813 3.475440 3.778860 14 O 4.077471 2.317814 2.380938 3.911853 3.847110 15 C 5.190459 3.680958 3.831138 4.919329 4.638008 16 H 5.102344 4.035557 4.371526 5.463860 5.342927 17 H 5.614326 4.042788 4.272732 4.672767 4.190816 18 H 5.959686 4.313589 4.203997 5.662224 5.294315 19 C 4.624441 4.228103 5.037949 2.407556 2.694355 20 H 5.521092 4.773635 5.421846 2.593848 2.432484 21 H 4.437285 4.025752 4.908701 2.813795 2.989543 22 H 4.936302 4.979236 5.853544 3.239621 3.693385 11 12 13 14 15 11 O 0.000000 12 C 3.536029 0.000000 13 O 3.479281 1.208976 0.000000 14 O 4.640372 1.377762 2.263985 0.000000 15 C 5.510862 2.412574 2.690430 1.452771 0.000000 16 H 5.832397 2.649974 2.561499 2.099133 1.094870 17 H 5.227106 2.756881 2.821018 2.079918 1.095087 18 H 6.407482 3.258586 3.728433 2.003177 1.094983 19 C 1.455161 4.079778 3.670038 5.101488 5.624309 20 H 2.108038 4.616022 4.337768 5.426661 5.870138 21 H 2.071140 3.515400 2.871395 4.515619 4.844475 22 H 2.004825 4.914773 4.392600 6.043409 6.570939 16 17 18 19 20 16 H 0.000000 17 H 1.804174 0.000000 18 H 1.816367 1.814599 0.000000 19 C 5.876972 5.108819 6.593430 0.000000 20 H 6.271297 5.207542 6.758476 1.095031 0.000000 21 H 4.979101 4.322797 5.869441 1.096624 1.808973 22 H 6.715474 6.090440 7.575245 1.094483 1.816577 21 22 21 H 0.000000 22 H 1.815319 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497116 1.083482 0.901973 2 1 0 1.782419 1.379088 1.918404 3 6 0 1.655033 2.002075 -0.174995 4 1 0 2.458046 2.707122 -0.295979 5 6 0 0.478166 1.867145 -0.899323 6 1 0 0.286544 2.027091 -1.947154 7 6 0 -0.420626 1.302041 0.048710 8 1 0 -0.680919 1.811423 0.984086 9 6 0 1.400773 -0.387689 0.750358 10 8 0 0.959644 -1.182480 1.550459 11 8 0 1.966303 -0.779364 -0.440878 12 6 0 -1.407077 0.278959 -0.379554 13 8 0 -1.384053 -0.471358 -1.327244 14 8 0 -2.446732 0.281860 0.524513 15 6 0 -3.489935 -0.710334 0.330032 16 1 0 -3.859365 -0.672878 -0.699948 17 1 0 -3.080377 -1.698811 0.563255 18 1 0 -4.253356 -0.403659 1.052616 19 6 0 1.819654 -2.182082 -0.799163 20 1 0 1.980599 -2.823622 0.073543 21 1 0 0.812510 -2.317063 -1.211504 22 1 0 2.593994 -2.319532 -1.560346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2890597 0.7317655 0.6078561 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7078644387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005676 0.000353 0.003699 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150564053993 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9962 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 0.000327440 0.001172309 -0.000057547 2 1 -0.000225474 -0.000046368 -0.000166365 3 6 -0.000742728 -0.000066341 0.000122795 4 1 0.000338098 -0.000215724 0.000069197 5 6 -0.000094025 -0.000679936 0.000420555 6 1 0.000028956 0.000283325 0.000045590 7 6 0.000269873 0.000646026 0.000024136 8 1 0.000046102 0.000076536 -0.000161984 9 6 0.000165983 -0.000657258 -0.000073430 10 8 0.000028909 -0.000033896 0.000063611 11 8 0.000021563 -0.000031683 -0.000187637 12 6 -0.000143259 -0.000638630 -0.000181897 13 8 -0.000065278 0.000036345 -0.000064092 14 8 -0.000178211 0.000384266 0.000220764 15 6 0.000245605 -0.000272645 -0.000216744 16 1 0.000100294 -0.000002196 0.000078882 17 1 -0.000221406 -0.000130009 -0.000038577 18 1 0.000163389 0.000182214 0.000025081 19 6 -0.000009406 -0.000020946 0.000063150 20 1 -0.000014628 -0.000063188 0.000005500 21 1 -0.000030810 -0.000015570 -0.000033438 22 1 -0.000010985 0.000093369 0.000042451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172309 RMS 0.000278333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739861 RMS 0.000178143 Search for a saddle point. Step number 21 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.11551 0.00004 0.00071 0.00169 0.00527 Eigenvalues --- 0.01494 0.01537 0.02395 0.02699 0.04048 Eigenvalues --- 0.04667 0.05087 0.05952 0.05988 0.06014 Eigenvalues --- 0.06034 0.06041 0.07947 0.08006 0.09984 Eigenvalues --- 0.10556 0.11091 0.11315 0.11383 0.12031 Eigenvalues --- 0.13118 0.13787 0.14198 0.14256 0.14535 Eigenvalues --- 0.14753 0.14916 0.16309 0.16623 0.17861 Eigenvalues --- 0.20964 0.21385 0.24774 0.25810 0.25886 Eigenvalues --- 0.26013 0.26247 0.26258 0.26756 0.26963 Eigenvalues --- 0.27653 0.27676 0.32912 0.33536 0.35655 Eigenvalues --- 0.37162 0.37362 0.40275 0.50117 0.51079 Eigenvalues --- 0.75530 0.91682 0.92503 1.33681 1.72002 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.40823 -0.40583 -0.34402 -0.34336 0.24290 D2 D14 A5 A8 D19 1 -0.18373 -0.18094 0.17577 0.17447 0.15229 RFO step: Lambda0=1.316953435D-08 Lambda=-4.88326994D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06645669 RMS(Int)= 0.02231596 Iteration 2 RMS(Cart)= 0.04290861 RMS(Int)= 0.00227666 Iteration 3 RMS(Cart)= 0.00235293 RMS(Int)= 0.00001491 Iteration 4 RMS(Cart)= 0.00000452 RMS(Int)= 0.00001456 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07174 -0.00021 0.00000 -0.00014 -0.00014 2.07160 R2 2.69152 -0.00052 0.00000 -0.00041 -0.00041 2.69112 R3 2.80076 0.00074 0.00000 -0.00165 -0.00165 2.79911 R4 2.03228 0.00005 0.00000 -0.00001 -0.00001 2.03227 R5 2.62384 -0.00017 0.00000 -0.00073 -0.00073 2.62312 R6 2.03552 -0.00004 0.00000 0.00031 0.00031 2.03582 R7 2.68975 -0.00046 0.00000 -0.00068 -0.00068 2.68907 R8 2.07195 -0.00011 0.00000 0.00003 0.00003 2.07197 R9 2.80495 0.00045 0.00000 -0.00140 -0.00140 2.80355 R10 2.28840 0.00006 0.00000 -0.00004 -0.00004 2.28836 R11 2.59951 0.00008 0.00000 0.00062 0.00062 2.60013 R12 2.74986 -0.00001 0.00000 -0.00032 -0.00032 2.74953 R13 2.28463 0.00001 0.00000 0.00000 0.00000 2.28464 R14 2.60359 -0.00005 0.00000 0.00017 0.00017 2.60377 R15 2.74534 0.00002 0.00000 0.00121 0.00121 2.74654 R16 2.06901 -0.00010 0.00000 0.00057 0.00057 2.06957 R17 2.06942 -0.00001 0.00000 -0.00168 -0.00168 2.06774 R18 2.06922 -0.00007 0.00000 -0.00034 -0.00034 2.06887 R19 2.06931 0.00003 0.00000 0.00000 0.00000 2.06931 R20 2.07232 0.00004 0.00000 -0.00018 -0.00018 2.07213 R21 2.06827 -0.00004 0.00000 0.00004 0.00004 2.06831 A1 2.09242 0.00010 0.00000 0.00068 0.00068 2.09310 A2 1.95995 0.00014 0.00000 0.00108 0.00108 1.96103 A3 2.17736 -0.00024 0.00000 -0.00129 -0.00129 2.17607 A4 2.20269 -0.00036 0.00000 0.00056 0.00055 2.20324 A5 1.81090 0.00022 0.00000 0.00055 0.00054 1.81145 A6 2.26258 0.00015 0.00000 -0.00044 -0.00045 2.26213 A7 2.27028 -0.00023 0.00000 0.00041 0.00040 2.27068 A8 1.79912 0.00018 0.00000 0.00092 0.00091 1.80003 A9 2.20750 0.00007 0.00000 -0.00057 -0.00058 2.20692 A10 2.13374 -0.00009 0.00000 -0.00055 -0.00055 2.13320 A11 2.09571 -0.00008 0.00000 -0.00010 -0.00010 2.09560 A12 1.99171 0.00016 0.00000 0.00130 0.00130 1.99301 A13 2.22380 -0.00001 0.00000 0.00136 0.00136 2.22516 A14 1.92250 0.00003 0.00000 -0.00008 -0.00008 1.92241 A15 2.13535 -0.00002 0.00000 -0.00129 -0.00129 2.13406 A16 2.03337 -0.00002 0.00000 0.00056 0.00056 2.03394 A17 2.26697 0.00008 0.00000 0.00061 0.00060 2.26757 A18 1.88674 -0.00011 0.00000 -0.00108 -0.00109 1.88565 A19 2.12945 0.00003 0.00000 0.00052 0.00051 2.12997 A20 2.04045 -0.00037 0.00000 -0.00410 -0.00410 2.03635 A21 1.92289 -0.00007 0.00000 0.01765 0.01765 1.94054 A22 1.89590 0.00048 0.00000 -0.01580 -0.01580 1.88010 A23 1.79366 -0.00044 0.00000 -0.00295 -0.00299 1.79067 A24 1.93630 -0.00009 0.00000 -0.00026 -0.00022 1.93608 A25 1.95623 0.00012 0.00000 0.00193 0.00189 1.95813 A26 1.95305 -0.00001 0.00000 -0.00085 -0.00091 1.95214 A27 1.93233 0.00011 0.00000 0.00037 0.00037 1.93270 A28 1.87946 0.00001 0.00000 0.00145 0.00145 1.88091 A29 1.79363 -0.00017 0.00000 -0.00114 -0.00114 1.79249 A30 1.94179 -0.00001 0.00000 -0.00014 -0.00014 1.94165 A31 1.95704 0.00002 0.00000 0.00013 0.00013 1.95717 A32 1.95282 0.00003 0.00000 -0.00065 -0.00065 1.95218 D1 0.64008 0.00019 0.00000 0.00741 0.00741 0.64749 D2 -2.38423 0.00000 0.00000 0.00189 0.00189 -2.38234 D3 -2.12887 0.00016 0.00000 0.00559 0.00559 -2.12328 D4 1.13001 -0.00003 0.00000 0.00007 0.00007 1.13007 D5 0.68021 -0.00005 0.00000 -0.00818 -0.00818 0.67203 D6 -2.40249 -0.00009 0.00000 -0.00784 -0.00784 -2.41032 D7 -2.80954 -0.00002 0.00000 -0.00651 -0.00651 -2.81605 D8 0.39094 -0.00007 0.00000 -0.00616 -0.00616 0.38478 D9 -2.65946 -0.00002 0.00000 -0.00420 -0.00420 -2.66366 D10 0.36574 0.00014 0.00000 0.00272 0.00272 0.36846 D11 0.60506 -0.00017 0.00000 -0.01008 -0.01008 0.59497 D12 -2.65293 0.00000 0.00000 -0.00316 -0.00316 -2.65609 D13 1.05014 -0.00001 0.00000 -0.00468 -0.00468 1.04546 D14 -2.48445 -0.00002 0.00000 -0.00241 -0.00241 -2.48686 D15 -2.20219 0.00011 0.00000 0.00199 0.00199 -2.20021 D16 0.54640 0.00011 0.00000 0.00426 0.00426 0.55066 D17 0.40950 -0.00004 0.00000 -0.06266 -0.06266 0.34684 D18 -2.73973 0.00007 0.00000 -0.05441 -0.05441 -2.79414 D19 -3.09483 -0.00010 0.00000 -0.06093 -0.06093 3.12742 D20 0.03912 0.00001 0.00000 -0.05268 -0.05268 -0.01356 D21 -3.02956 0.00007 0.00000 -0.00778 -0.00778 -3.03735 D22 0.16739 0.00003 0.00000 -0.00756 -0.00756 0.15983 D23 -0.73534 0.00001 0.00000 -0.00291 -0.00291 -0.73825 D24 1.39100 0.00007 0.00000 -0.00193 -0.00192 1.38907 D25 -2.82817 0.00003 0.00000 -0.00259 -0.00259 -2.83076 D26 -3.07976 -0.00007 0.00000 0.01293 0.01293 -3.06683 D27 0.05493 0.00003 0.00000 0.02040 0.02040 0.07533 D28 -0.90246 -0.00005 0.00000 0.31527 0.31532 -0.58713 D29 1.22184 0.00011 0.00000 0.31584 0.31576 1.53760 D30 -2.98989 0.00008 0.00000 0.30637 0.30639 -2.68350 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.508469 0.001800 NO RMS Displacement 0.104940 0.001200 NO Predicted change in Energy=-3.191008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291013 1.388011 0.885547 2 1 0 1.471102 1.807564 1.882186 3 6 0 1.381522 2.223644 -0.264027 4 1 0 2.086954 3.020942 -0.416432 5 6 0 0.279392 1.859537 -1.025301 6 1 0 0.127108 1.902976 -2.090909 7 6 0 -0.588051 1.257735 -0.071209 8 1 0 -0.967398 1.804054 0.800465 9 6 0 1.409782 -0.088313 0.865799 10 8 0 1.044450 -0.868585 1.716741 11 8 0 2.085734 -0.494316 -0.261780 12 6 0 -1.399247 0.073749 -0.446878 13 8 0 -1.251436 -0.711941 -1.353778 14 8 0 -2.441306 -0.031035 0.448451 15 6 0 -3.305631 -1.191373 0.310772 16 1 0 -3.408430 -1.485973 -0.739010 17 1 0 -2.871592 -2.002215 0.903579 18 1 0 -4.250522 -0.836990 0.735253 19 6 0 2.165035 -1.928967 -0.490872 20 1 0 2.377540 -2.459567 0.443150 21 1 0 1.210509 -2.252065 -0.923143 22 1 0 2.986680 -2.012941 -1.209056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096242 0.000000 3 C 1.424077 2.188007 0.000000 4 H 2.234980 2.671180 1.075428 0.000000 5 C 2.212929 3.142666 1.388093 2.233129 0.000000 6 H 3.237153 4.195344 2.239170 2.809755 1.077311 7 C 2.112637 2.891051 2.202130 3.222380 1.422994 8 H 2.297988 2.667661 2.612781 3.505812 2.211557 9 C 1.481225 2.152011 2.573412 3.430764 2.940774 10 O 2.417416 2.714992 3.687674 4.556936 3.942937 11 O 2.343309 3.205155 2.807708 3.518658 3.063732 12 C 3.277216 4.082837 3.519682 4.565137 2.518222 13 O 3.986029 4.922559 4.091172 5.094888 3.010620 14 O 4.016834 4.554447 4.495021 5.528809 3.626073 15 C 5.302144 5.854925 5.827704 6.881308 4.893417 16 H 5.743147 6.444214 6.077048 7.114463 4.987427 17 H 5.368541 5.859273 6.108204 7.180648 5.344380 18 H 5.973427 6.406723 6.487369 7.508237 5.557961 19 C 3.696050 4.480470 4.231965 4.951084 4.265445 20 H 4.022451 4.593568 4.839899 5.555115 5.021278 21 H 4.065464 4.941495 4.527212 5.369312 4.216952 22 H 4.339254 5.142860 4.627987 5.174721 4.728557 6 7 8 9 10 6 H 0.000000 7 C 2.237627 0.000000 8 H 3.093182 1.096442 0.000000 9 C 3.788484 2.584794 3.039128 0.000000 10 O 4.798049 3.222276 3.468442 1.210948 0.000000 11 O 3.595684 3.202362 3.966419 1.375931 2.266913 12 C 2.894593 1.483573 2.176307 3.104840 3.397190 13 O 3.046562 2.442271 3.324406 3.521011 3.837150 14 O 4.097011 2.316361 2.379889 3.874060 3.802703 15 C 5.208336 3.678217 3.831412 4.874414 4.583028 16 H 5.080614 3.991044 4.376403 5.267260 5.122501 17 H 5.762784 4.097809 4.257261 4.689841 4.157130 18 H 5.887126 4.295573 4.214056 5.711094 5.385262 19 C 4.625695 4.232099 5.041341 2.408105 2.693264 20 H 5.524282 4.783056 5.430907 2.595773 2.435238 21 H 4.449922 4.034762 4.915913 2.814578 2.985059 22 H 4.928410 4.977018 5.851696 3.239726 3.693520 11 12 13 14 15 11 O 0.000000 12 C 3.535824 0.000000 13 O 3.518028 1.208977 0.000000 14 O 4.605773 1.377854 2.264389 0.000000 15 C 5.466307 2.410159 2.687062 1.453409 0.000000 16 H 5.603299 2.560252 2.372697 2.112401 1.095171 17 H 5.311016 2.881173 3.063556 2.068294 1.094200 18 H 6.423366 3.218174 3.657076 2.001270 1.094801 19 C 1.454989 4.088632 3.728006 5.069798 5.578070 20 H 2.108148 4.634001 4.410512 5.396210 5.824455 21 H 2.071980 3.528041 2.935746 4.488876 4.800327 22 H 2.003811 4.916457 4.435670 6.011515 6.525184 16 17 18 19 20 16 H 0.000000 17 H 1.803552 0.000000 18 H 1.817623 1.813155 0.000000 19 C 5.596545 5.226611 6.622323 0.000000 20 H 5.985218 5.289097 6.830028 1.095030 0.000000 21 H 4.685659 4.479162 5.880100 1.096526 1.808805 22 H 6.433977 6.227575 7.585531 1.094505 1.816676 21 22 21 H 0.000000 22 H 1.814857 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500084 1.060007 0.918145 2 1 0 1.781310 1.340879 1.939794 3 6 0 1.673779 1.988776 -0.147319 4 1 0 2.487350 2.683153 -0.259071 5 6 0 0.499954 1.875590 -0.879525 6 1 0 0.314953 2.053000 -1.925900 7 6 0 -0.412276 1.313441 0.056817 8 1 0 -0.668645 1.815736 0.997115 9 6 0 1.388739 -0.407142 0.747543 10 8 0 0.940675 -1.209015 1.536614 11 8 0 1.949654 -0.788964 -0.449441 12 6 0 -1.410436 0.310172 -0.388287 13 8 0 -1.420961 -0.389136 -1.374432 14 8 0 -2.420636 0.268957 0.547811 15 6 0 -3.458360 -0.728114 0.344404 16 1 0 -3.646060 -0.892115 -0.722026 17 1 0 -3.131976 -1.652479 0.830509 18 1 0 -4.320045 -0.282972 0.852281 19 6 0 1.797650 -2.187251 -0.821843 20 1 0 1.961816 -2.838801 0.042808 21 1 0 0.788648 -2.316750 -1.231127 22 1 0 2.567990 -2.317257 -1.588404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2792731 0.7351803 0.6115946 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7727565833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006178 -0.000287 0.003158 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150531781506 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9962 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 0.000282859 0.001628933 0.000095000 2 1 -0.000081474 -0.000042938 -0.000148807 3 6 -0.000139192 -0.000087365 0.000059448 4 1 0.000265474 -0.000077942 0.000209920 5 6 -0.000576539 -0.000203936 0.000048657 6 1 0.000124074 0.000059656 0.000004815 7 6 0.000457996 0.000599521 -0.000039216 8 1 0.000082201 -0.000076503 -0.000058329 9 6 0.000027784 -0.001136121 0.000014876 10 8 0.000008292 -0.000035926 0.000094102 11 8 0.000012441 -0.000089607 -0.000223339 12 6 -0.000188215 0.000582097 0.000266287 13 8 0.000427358 -0.000338115 -0.000372450 14 8 0.000749470 -0.001163806 -0.000893663 15 6 -0.001127086 0.000859684 0.001208736 16 1 -0.000107782 0.000176001 -0.000351827 17 1 0.000407865 -0.000028356 0.000185342 18 1 -0.000636399 -0.000642576 -0.000142105 19 6 -0.000063591 0.000006679 -0.000011457 20 1 -0.000025728 -0.000020174 0.000018943 21 1 0.000053180 0.000012536 0.000021281 22 1 0.000047013 0.000018255 0.000013787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628933 RMS 0.000453107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002551543 RMS 0.000417129 Search for a saddle point. Step number 22 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.11552 0.00033 0.00067 0.00168 0.00527 Eigenvalues --- 0.01482 0.01528 0.02397 0.02694 0.04048 Eigenvalues --- 0.04664 0.05087 0.05951 0.05987 0.06014 Eigenvalues --- 0.06034 0.06041 0.07959 0.08006 0.09983 Eigenvalues --- 0.10558 0.11089 0.11316 0.11383 0.12030 Eigenvalues --- 0.13118 0.13787 0.14196 0.14248 0.14535 Eigenvalues --- 0.14752 0.14885 0.16302 0.16625 0.17864 Eigenvalues --- 0.20974 0.21385 0.24775 0.25811 0.25889 Eigenvalues --- 0.26013 0.26246 0.26256 0.26756 0.26963 Eigenvalues --- 0.27654 0.27676 0.32923 0.33545 0.35655 Eigenvalues --- 0.37162 0.37365 0.40275 0.50121 0.51079 Eigenvalues --- 0.75543 0.91683 0.92504 1.33681 1.72002 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.40820 -0.40584 -0.34396 -0.34325 0.24290 D2 D14 A5 A8 D19 1 -0.18371 -0.18094 0.17567 0.17435 0.15229 RFO step: Lambda0=7.355061711D-07 Lambda=-1.13825509D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05526844 RMS(Int)= 0.00294842 Iteration 2 RMS(Cart)= 0.00311664 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07160 -0.00017 0.00000 -0.00136 -0.00136 2.07023 R2 2.69112 -0.00032 0.00000 0.00010 0.00010 2.69122 R3 2.79911 0.00125 0.00000 0.00499 0.00499 2.80410 R4 2.03227 0.00009 0.00000 0.00038 0.00038 2.03264 R5 2.62312 0.00043 0.00000 0.00034 0.00034 2.62345 R6 2.03582 -0.00002 0.00000 -0.00040 -0.00040 2.03542 R7 2.68907 -0.00016 0.00000 0.00026 0.00026 2.68933 R8 2.07197 -0.00011 0.00000 -0.00091 -0.00091 2.07106 R9 2.80355 0.00073 0.00000 0.00375 0.00375 2.80729 R10 2.28836 0.00009 0.00000 -0.00006 -0.00006 2.28830 R11 2.60013 0.00018 0.00000 -0.00071 -0.00071 2.59943 R12 2.74953 -0.00002 0.00000 0.00034 0.00034 2.74987 R13 2.28464 0.00055 0.00000 0.00002 0.00002 2.28465 R14 2.60377 0.00060 0.00000 -0.00063 -0.00063 2.60314 R15 2.74654 0.00049 0.00000 -0.00104 -0.00104 2.74551 R16 2.06957 0.00030 0.00000 0.00037 0.00037 2.06995 R17 2.06774 0.00028 0.00000 0.00135 0.00135 2.06909 R18 2.06887 0.00029 0.00000 -0.00009 -0.00009 2.06878 R19 2.06931 0.00002 0.00000 0.00040 0.00040 2.06971 R20 2.07213 -0.00006 0.00000 0.00018 0.00018 2.07232 R21 2.06831 0.00002 0.00000 -0.00017 -0.00017 2.06814 A1 2.09310 -0.00003 0.00000 0.00148 0.00148 2.09458 A2 1.96103 0.00002 0.00000 -0.00055 -0.00055 1.96047 A3 2.17607 0.00002 0.00000 -0.00066 -0.00066 2.17541 A4 2.20324 -0.00050 0.00000 -0.00466 -0.00466 2.19858 A5 1.81145 0.00035 0.00000 -0.00007 -0.00007 1.81138 A6 2.26213 0.00016 0.00000 0.00472 0.00472 2.26685 A7 2.27068 -0.00028 0.00000 -0.00329 -0.00329 2.26739 A8 1.80003 0.00029 0.00000 -0.00069 -0.00070 1.79933 A9 2.20692 -0.00002 0.00000 0.00345 0.00345 2.21037 A10 2.13320 0.00001 0.00000 0.00110 0.00110 2.13430 A11 2.09560 -0.00004 0.00000 -0.00081 -0.00081 2.09479 A12 1.99301 0.00003 0.00000 -0.00080 -0.00080 1.99221 A13 2.22516 -0.00006 0.00000 -0.00214 -0.00214 2.22303 A14 1.92241 0.00008 0.00000 0.00028 0.00028 1.92269 A15 2.13406 -0.00001 0.00000 0.00189 0.00189 2.13596 A16 2.03394 -0.00003 0.00000 0.00031 0.00031 2.03424 A17 2.26757 -0.00036 0.00000 -0.00079 -0.00080 2.26677 A18 1.88565 0.00005 0.00000 -0.00027 -0.00028 1.88537 A19 2.12997 0.00031 0.00000 0.00107 0.00106 2.13103 A20 2.03635 0.00255 0.00000 0.00631 0.00631 2.04266 A21 1.94054 -0.00043 0.00000 -0.00871 -0.00871 1.93184 A22 1.88010 -0.00065 0.00000 0.00589 0.00589 1.88599 A23 1.79067 0.00152 0.00000 0.00439 0.00438 1.79505 A24 1.93608 0.00017 0.00000 0.00066 0.00066 1.93674 A25 1.95813 -0.00044 0.00000 -0.00295 -0.00295 1.95517 A26 1.95214 -0.00011 0.00000 0.00107 0.00105 1.95319 A27 1.93270 0.00001 0.00000 0.00259 0.00259 1.93529 A28 1.88091 0.00001 0.00000 -0.00510 -0.00510 1.87581 A29 1.79249 -0.00004 0.00000 0.00187 0.00187 1.79436 A30 1.94165 -0.00002 0.00000 0.00007 0.00007 1.94172 A31 1.95717 0.00000 0.00000 -0.00083 -0.00083 1.95634 A32 1.95218 0.00003 0.00000 0.00138 0.00138 1.95355 D1 0.64749 0.00004 0.00000 -0.00063 -0.00063 0.64686 D2 -2.38234 -0.00002 0.00000 -0.00091 -0.00091 -2.38325 D3 -2.12328 0.00000 0.00000 -0.00142 -0.00142 -2.12470 D4 1.13007 -0.00007 0.00000 -0.00170 -0.00170 1.12837 D5 0.67203 -0.00006 0.00000 -0.00379 -0.00379 0.66824 D6 -2.41032 -0.00003 0.00000 -0.00455 -0.00455 -2.41488 D7 -2.81605 -0.00003 0.00000 -0.00266 -0.00266 -2.81872 D8 0.38478 0.00000 0.00000 -0.00343 -0.00343 0.38135 D9 -2.66366 -0.00005 0.00000 0.00301 0.00301 -2.66065 D10 0.36846 -0.00010 0.00000 -0.00188 -0.00187 0.36659 D11 0.59497 -0.00005 0.00000 0.00358 0.00358 0.59855 D12 -2.65609 -0.00010 0.00000 -0.00131 -0.00131 -2.65740 D13 1.04546 0.00002 0.00000 0.00397 0.00398 1.04944 D14 -2.48686 0.00004 0.00000 0.00223 0.00224 -2.48462 D15 -2.20021 -0.00006 0.00000 -0.00124 -0.00124 -2.20145 D16 0.55066 -0.00003 0.00000 -0.00298 -0.00298 0.54767 D17 0.34684 0.00007 0.00000 0.04141 0.04141 0.38825 D18 -2.79414 -0.00005 0.00000 0.03603 0.03603 -2.75811 D19 3.12742 0.00009 0.00000 0.04022 0.04022 -3.11555 D20 -0.01356 -0.00003 0.00000 0.03483 0.03483 0.02128 D21 -3.03735 -0.00003 0.00000 0.00863 0.00863 -3.02872 D22 0.15983 0.00000 0.00000 0.00807 0.00807 0.16790 D23 -0.73825 0.00004 0.00000 0.05030 0.05030 -0.68794 D24 1.38907 0.00004 0.00000 0.04869 0.04869 1.43776 D25 -2.83076 0.00006 0.00000 0.04897 0.04897 -2.78179 D26 -3.06683 -0.00012 0.00000 -0.01489 -0.01489 -3.08171 D27 0.07533 -0.00023 0.00000 -0.01976 -0.01977 0.05556 D28 -0.58713 0.00009 0.00000 -0.15733 -0.15732 -0.74446 D29 1.53760 -0.00039 0.00000 -0.15802 -0.15804 1.37956 D30 -2.68350 -0.00006 0.00000 -0.15219 -0.15217 -2.83567 Item Value Threshold Converged? Maximum Force 0.002552 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.234688 0.001800 NO RMS Displacement 0.055564 0.001200 NO Predicted change in Energy=-6.151471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295762 1.397943 0.882434 2 1 0 1.476404 1.823203 1.875756 3 6 0 1.377603 2.226689 -0.272830 4 1 0 2.079731 3.026626 -0.428051 5 6 0 0.275544 1.850409 -1.028592 6 1 0 0.124123 1.884942 -2.094436 7 6 0 -0.583524 1.247044 -0.067728 8 1 0 -0.966934 1.794933 0.800570 9 6 0 1.422349 -0.080464 0.870644 10 8 0 1.065824 -0.855533 1.729988 11 8 0 2.091959 -0.489997 -0.258985 12 6 0 -1.385568 0.051626 -0.434573 13 8 0 -1.210386 -0.759284 -1.313995 14 8 0 -2.450422 -0.030586 0.435421 15 6 0 -3.326827 -1.181356 0.299621 16 1 0 -3.532474 -1.388669 -0.756108 17 1 0 -2.840392 -2.036953 0.779388 18 1 0 -4.226215 -0.867419 0.839093 19 6 0 2.167561 -1.925371 -0.485922 20 1 0 2.332813 -2.461223 0.454879 21 1 0 1.227725 -2.233892 -0.959318 22 1 0 3.018555 -2.018736 -1.167710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095521 0.000000 3 C 1.424132 2.188375 0.000000 4 H 2.232618 2.668287 1.075628 0.000000 5 C 2.213050 3.142935 1.388270 2.235895 0.000000 6 H 3.235995 4.194628 2.237465 2.811527 1.077100 7 C 2.111230 2.890050 2.201770 3.223301 1.423133 8 H 2.298715 2.669592 2.614469 3.508381 2.211936 9 C 1.483864 2.153397 2.575362 3.431146 2.941178 10 O 2.418548 2.713936 3.688980 4.555907 3.944163 11 O 2.345440 3.207323 2.809071 3.520706 3.060908 12 C 3.276677 4.082522 3.520252 4.567161 2.519479 13 O 3.969724 4.905363 4.086287 5.093415 3.016610 14 O 4.034155 4.575047 4.500076 5.533029 3.621100 15 C 5.325484 5.880697 5.837305 6.889665 4.892119 16 H 5.810498 6.506280 6.116635 7.148377 5.006683 17 H 5.377443 5.893857 6.089112 7.162775 5.299946 18 H 5.968749 6.390147 6.497126 7.518922 5.580383 19 C 3.698223 4.484087 4.231908 4.953114 4.258020 20 H 4.018886 4.594414 4.839267 5.564180 5.002320 21 H 4.072703 4.955755 4.515585 5.355484 4.194396 22 H 4.341061 5.138231 4.638660 5.184994 4.744865 6 7 8 9 10 6 H 0.000000 7 C 2.239470 0.000000 8 H 3.095088 1.095959 0.000000 9 C 3.786808 2.581927 3.038206 0.000000 10 O 4.798252 3.220708 3.467116 1.210914 0.000000 11 O 3.589095 3.195638 3.962372 1.375557 2.267726 12 C 2.897475 1.485555 2.177144 3.099265 3.393757 13 O 3.062994 2.443663 3.324858 3.487799 3.802135 14 O 4.086283 2.317500 2.380461 3.897469 3.836721 15 C 5.200264 3.682089 3.831233 4.908432 4.631144 16 H 5.087077 4.014617 4.374993 5.376616 5.254451 17 H 5.694600 4.073781 4.265401 4.691176 4.190217 18 H 5.925076 4.308419 4.208625 5.703207 5.366518 19 C 4.613182 4.219902 5.031976 2.408173 2.696041 20 H 5.501497 4.746513 5.396545 2.582599 2.410271 21 H 4.412621 4.023987 4.913773 2.832647 3.026294 22 H 4.947248 4.985003 5.856818 3.234140 3.682778 11 12 13 14 15 11 O 0.000000 12 C 3.523831 0.000000 13 O 3.477218 1.208986 0.000000 14 O 4.618061 1.377521 2.264763 0.000000 15 C 5.491199 2.414078 2.694666 1.452859 0.000000 16 H 5.717429 2.605194 2.469708 2.105936 1.095369 17 H 5.272511 2.819995 2.944760 2.072655 1.094916 18 H 6.423982 3.245942 3.707116 2.004166 1.094753 19 C 1.455168 4.066433 3.668240 5.075909 5.599905 20 H 2.110295 4.575138 4.310426 5.365418 5.804626 21 H 2.068462 3.511161 2.871350 4.508727 4.841147 22 H 2.005344 4.921401 4.414925 6.035933 6.566440 16 17 18 19 20 16 H 0.000000 17 H 1.804715 0.000000 18 H 1.815941 1.814354 0.000000 19 C 5.731618 5.166531 6.614778 0.000000 20 H 6.084279 5.200707 6.760819 1.095241 0.000000 21 H 4.838925 4.428482 5.903133 1.096622 1.809102 22 H 6.594117 6.174040 7.605227 1.094414 1.816269 21 22 21 H 0.000000 22 H 1.815707 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503809 1.075432 0.906402 2 1 0 1.787310 1.367335 1.923548 3 6 0 1.668929 1.993018 -0.170131 4 1 0 2.480793 2.688610 -0.288480 5 6 0 0.492962 1.865417 -0.896844 6 1 0 0.307291 2.028462 -1.945218 7 6 0 -0.411629 1.306736 0.049146 8 1 0 -0.670545 1.817251 0.983739 9 6 0 1.397343 -0.396462 0.751343 10 8 0 0.957953 -1.190130 1.553429 11 8 0 1.950134 -0.788320 -0.445748 12 6 0 -1.404268 0.289362 -0.382702 13 8 0 -1.392383 -0.447109 -1.341407 14 8 0 -2.434099 0.283449 0.532163 15 6 0 -3.484132 -0.701740 0.338169 16 1 0 -3.760704 -0.769307 -0.719553 17 1 0 -3.118962 -1.664693 0.709940 18 1 0 -4.301679 -0.310279 0.952057 19 6 0 1.791668 -2.188741 -0.807997 20 1 0 1.907795 -2.834430 0.069016 21 1 0 0.797416 -2.302429 -1.256459 22 1 0 2.590351 -2.341782 -1.540408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2850504 0.7335608 0.6101274 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7897641585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005412 0.000018 -0.000219 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150580371850 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9962 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 0.000079109 -0.000329986 -0.000250591 2 1 -0.000076563 0.000037581 0.000027722 3 6 -0.000119232 -0.000090097 0.000408194 4 1 0.000004008 -0.000078331 -0.000156441 5 6 0.000115897 -0.000233428 0.000272695 6 1 -0.000190293 0.000102715 0.000014600 7 6 -0.000076364 -0.000228674 -0.000342069 8 1 -0.000001221 0.000086769 -0.000026001 9 6 0.000029122 0.000433432 -0.000038547 10 8 0.000021096 0.000001995 0.000029491 11 8 0.000000407 -0.000007756 0.000064304 12 6 0.000257975 0.000184486 0.000125418 13 8 -0.000079353 0.000039172 -0.000025139 14 8 -0.000113578 0.000246290 -0.000188849 15 6 0.000160954 -0.000177645 0.000029058 16 1 0.000136365 0.000092952 0.000046734 17 1 -0.000113393 -0.000120244 -0.000028996 18 1 -0.000015290 0.000048317 0.000075686 19 6 0.000031294 0.000005437 -0.000017011 20 1 0.000009250 0.000002819 0.000012906 21 1 -0.000049766 -0.000022914 -0.000032690 22 1 -0.000010427 0.000007107 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433432 RMS 0.000142374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416077 RMS 0.000110426 Search for a saddle point. Step number 23 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.11554 0.00017 0.00076 0.00163 0.00524 Eigenvalues --- 0.01490 0.01536 0.02399 0.02692 0.04050 Eigenvalues --- 0.04665 0.05087 0.05955 0.05987 0.06016 Eigenvalues --- 0.06034 0.06042 0.07973 0.08061 0.09995 Eigenvalues --- 0.10567 0.11096 0.11317 0.11383 0.12032 Eigenvalues --- 0.13119 0.13787 0.14197 0.14243 0.14540 Eigenvalues --- 0.14751 0.14869 0.16310 0.16642 0.17872 Eigenvalues --- 0.20976 0.21387 0.24777 0.25812 0.25880 Eigenvalues --- 0.26016 0.26246 0.26255 0.26756 0.26963 Eigenvalues --- 0.27653 0.27676 0.32962 0.33592 0.35657 Eigenvalues --- 0.37164 0.37372 0.40281 0.50132 0.51080 Eigenvalues --- 0.75558 0.91685 0.92508 1.33684 1.72003 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.40814 -0.40589 -0.34418 -0.34306 0.24291 D2 D14 A5 A8 D19 1 -0.18346 -0.18097 0.17573 0.17449 0.15355 RFO step: Lambda0=8.130774876D-08 Lambda=-1.15476302D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03413125 RMS(Int)= 0.00138415 Iteration 2 RMS(Cart)= 0.00144498 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07023 0.00003 0.00000 0.00120 0.00120 2.07143 R2 2.69122 -0.00024 0.00000 -0.00001 -0.00001 2.69121 R3 2.80410 -0.00042 0.00000 -0.00344 -0.00344 2.80066 R4 2.03264 -0.00003 0.00000 -0.00028 -0.00028 2.03236 R5 2.62345 -0.00005 0.00000 -0.00030 -0.00030 2.62315 R6 2.03542 0.00002 0.00000 0.00022 0.00022 2.03564 R7 2.68933 -0.00039 0.00000 0.00000 0.00000 2.68934 R8 2.07106 0.00002 0.00000 0.00070 0.00070 2.07176 R9 2.80729 -0.00039 0.00000 -0.00253 -0.00253 2.80477 R10 2.28830 0.00001 0.00000 0.00019 0.00019 2.28849 R11 2.59943 -0.00003 0.00000 0.00016 0.00016 2.59958 R12 2.74987 0.00001 0.00000 -0.00006 -0.00006 2.74981 R13 2.28465 -0.00002 0.00000 0.00006 0.00006 2.28471 R14 2.60314 -0.00009 0.00000 0.00038 0.00038 2.60352 R15 2.74551 0.00001 0.00000 0.00044 0.00044 2.74595 R16 2.06995 -0.00009 0.00000 -0.00104 -0.00104 2.06891 R17 2.06909 0.00003 0.00000 -0.00019 -0.00019 2.06890 R18 2.06878 0.00006 0.00000 0.00060 0.00060 2.06938 R19 2.06971 0.00001 0.00000 -0.00010 -0.00010 2.06961 R20 2.07232 0.00006 0.00000 0.00037 0.00037 2.07268 R21 2.06814 -0.00001 0.00000 -0.00007 -0.00007 2.06807 A1 2.09458 -0.00003 0.00000 -0.00153 -0.00153 2.09305 A2 1.96047 0.00000 0.00000 0.00016 0.00016 1.96063 A3 2.17541 0.00002 0.00000 0.00138 0.00138 2.17679 A4 2.19858 0.00004 0.00000 0.00340 0.00340 2.20198 A5 1.81138 0.00016 0.00000 0.00001 0.00001 1.81139 A6 2.26685 -0.00020 0.00000 -0.00356 -0.00356 2.26329 A7 2.26739 0.00007 0.00000 0.00253 0.00253 2.26992 A8 1.79933 0.00014 0.00000 0.00040 0.00040 1.79973 A9 2.21037 -0.00019 0.00000 -0.00275 -0.00275 2.20762 A10 2.13430 -0.00005 0.00000 -0.00082 -0.00082 2.13348 A11 2.09479 -0.00005 0.00000 0.00087 0.00087 2.09566 A12 1.99221 0.00009 0.00000 0.00019 0.00019 1.99240 A13 2.22303 -0.00001 0.00000 0.00037 0.00037 2.22340 A14 1.92269 0.00001 0.00000 0.00039 0.00039 1.92308 A15 2.13596 0.00001 0.00000 -0.00074 -0.00074 2.13521 A16 2.03424 0.00006 0.00000 -0.00005 -0.00005 2.03419 A17 2.26677 0.00004 0.00000 0.00054 0.00054 2.26731 A18 1.88537 0.00001 0.00000 0.00080 0.00080 1.88617 A19 2.13103 -0.00005 0.00000 -0.00134 -0.00134 2.12969 A20 2.04266 -0.00021 0.00000 -0.00359 -0.00359 2.03907 A21 1.93184 -0.00026 0.00000 -0.00664 -0.00664 1.92520 A22 1.88599 0.00031 0.00000 0.00954 0.00955 1.89553 A23 1.79505 -0.00008 0.00000 -0.00366 -0.00367 1.79139 A24 1.93674 -0.00003 0.00000 -0.00128 -0.00127 1.93547 A25 1.95517 0.00010 0.00000 0.00288 0.00287 1.95805 A26 1.95319 -0.00004 0.00000 -0.00084 -0.00084 1.95236 A27 1.93529 -0.00001 0.00000 -0.00071 -0.00071 1.93458 A28 1.87581 0.00002 0.00000 0.00109 0.00109 1.87690 A29 1.79436 -0.00001 0.00000 -0.00062 -0.00062 1.79373 A30 1.94172 0.00001 0.00000 0.00013 0.00013 1.94185 A31 1.95634 0.00001 0.00000 0.00032 0.00032 1.95666 A32 1.95355 -0.00001 0.00000 -0.00025 -0.00025 1.95331 D1 0.64686 0.00006 0.00000 -0.00154 -0.00154 0.64532 D2 -2.38325 0.00006 0.00000 0.00006 0.00007 -2.38319 D3 -2.12470 0.00006 0.00000 -0.00156 -0.00157 -2.12627 D4 1.12837 0.00006 0.00000 0.00004 0.00004 1.12841 D5 0.66824 -0.00001 0.00000 -0.00064 -0.00064 0.66761 D6 -2.41488 -0.00002 0.00000 -0.00099 -0.00099 -2.41587 D7 -2.81872 -0.00002 0.00000 -0.00095 -0.00095 -2.81967 D8 0.38135 -0.00003 0.00000 -0.00131 -0.00131 0.38004 D9 -2.66065 -0.00006 0.00000 -0.00111 -0.00111 -2.66176 D10 0.36659 0.00003 0.00000 0.00038 0.00038 0.36697 D11 0.59855 -0.00009 0.00000 -0.00007 -0.00007 0.59848 D12 -2.65740 0.00000 0.00000 0.00142 0.00142 -2.65598 D13 1.04944 -0.00003 0.00000 -0.00097 -0.00097 1.04847 D14 -2.48462 -0.00005 0.00000 -0.00020 -0.00019 -2.48481 D15 -2.20145 0.00008 0.00000 0.00091 0.00091 -2.20054 D16 0.54767 0.00006 0.00000 0.00168 0.00168 0.54936 D17 0.38825 0.00000 0.00000 -0.00228 -0.00228 0.38597 D18 -2.75811 0.00004 0.00000 -0.00222 -0.00222 -2.76033 D19 -3.11555 -0.00005 0.00000 -0.00180 -0.00180 -3.11735 D20 0.02128 -0.00001 0.00000 -0.00173 -0.00173 0.01954 D21 -3.02872 0.00003 0.00000 0.00300 0.00300 -3.02571 D22 0.16790 0.00002 0.00000 0.00263 0.00263 0.17052 D23 -0.68794 -0.00001 0.00000 -0.01567 -0.01567 -0.70361 D24 1.43776 0.00000 0.00000 -0.01524 -0.01524 1.42252 D25 -2.78179 -0.00001 0.00000 -0.01535 -0.01535 -2.79714 D26 -3.08171 0.00007 0.00000 0.00832 0.00832 -3.07339 D27 0.05556 0.00010 0.00000 0.00839 0.00839 0.06395 D28 -0.74446 -0.00001 0.00000 -0.09392 -0.09390 -0.83835 D29 1.37956 -0.00001 0.00000 -0.09344 -0.09344 1.28612 D30 -2.83567 0.00004 0.00000 -0.09204 -0.09205 -2.92772 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.164390 0.001800 NO RMS Displacement 0.034226 0.001200 NO Predicted change in Energy=-5.896147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293626 1.399478 0.882191 2 1 0 1.471611 1.828215 1.875197 3 6 0 1.380097 2.225967 -0.274345 4 1 0 2.080994 3.026425 -0.431396 5 6 0 0.280392 1.849287 -1.033035 6 1 0 0.129749 1.881768 -2.099172 7 6 0 -0.583072 1.248857 -0.074272 8 1 0 -0.968147 1.799597 0.791951 9 6 0 1.418563 -0.077277 0.875663 10 8 0 1.059161 -0.849519 1.736493 11 8 0 2.090233 -0.491829 -0.251009 12 6 0 -1.385066 0.054834 -0.440359 13 8 0 -1.209986 -0.757740 -1.318308 14 8 0 -2.451779 -0.026053 0.427798 15 6 0 -3.319601 -1.183883 0.294418 16 1 0 -3.592359 -1.335376 -0.755003 17 1 0 -2.797060 -2.059773 0.692396 18 1 0 -4.182262 -0.908965 0.910386 19 6 0 2.161218 -1.927958 -0.474435 20 1 0 2.337384 -2.460432 0.466242 21 1 0 1.215623 -2.237823 -0.935777 22 1 0 3.003890 -2.023868 -1.166077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096155 0.000000 3 C 1.424127 2.187948 0.000000 4 H 2.234372 2.669724 1.075479 0.000000 5 C 2.212931 3.142812 1.388110 2.233784 0.000000 6 H 3.236625 4.195125 2.238713 2.810529 1.077217 7 C 2.111753 2.890987 2.202000 3.222504 1.423135 8 H 2.298663 2.669580 2.614006 3.506985 2.211763 9 C 1.482045 2.152390 2.574670 3.432227 2.941124 10 O 2.417187 2.712861 3.688507 4.557064 3.944657 11 O 2.344306 3.207188 2.809137 3.522888 3.060705 12 C 3.276064 4.082558 3.519588 4.565523 2.518943 13 O 3.970373 4.906792 4.086673 5.092845 3.016487 14 O 4.033196 4.574524 4.499763 5.531896 3.621559 15 C 5.319877 5.875994 5.834186 6.886213 4.891033 16 H 5.833753 6.524573 6.135104 7.163586 5.021711 17 H 5.360611 5.893812 6.062243 7.136367 5.265792 18 H 5.942647 6.355258 6.493937 7.517716 5.594651 19 C 3.696618 4.483879 4.231462 4.955219 4.256420 20 H 4.020119 4.596435 4.840165 5.565707 5.005270 21 H 4.067070 4.949725 4.515525 5.358692 4.193875 22 H 4.340474 5.141573 4.636053 5.186228 4.736715 6 7 8 9 10 6 H 0.000000 7 C 2.238060 0.000000 8 H 3.093658 1.096330 0.000000 9 C 3.787947 2.582160 3.037441 0.000000 10 O 4.799590 3.221642 3.466981 1.211015 0.000000 11 O 3.590706 3.194962 3.961324 1.375639 2.267425 12 C 2.895515 1.484218 2.176374 3.099952 3.395701 13 O 3.061313 2.442761 3.324403 3.490818 3.806476 14 O 4.085296 2.317226 2.380498 3.896506 3.836337 15 C 5.198606 3.680047 3.831192 4.900268 4.622222 16 H 5.100087 4.024607 4.371225 5.417677 5.299080 17 H 5.647548 4.054202 4.271952 4.662119 4.174361 18 H 5.953072 4.310443 4.204863 5.662346 5.306459 19 C 4.613095 4.217038 5.029048 2.408178 2.695508 20 H 5.505424 4.751846 5.401895 2.586752 2.417112 21 H 4.416292 4.016769 4.904555 2.826740 3.015443 22 H 4.938152 4.976853 5.850628 3.235920 3.685916 11 12 13 14 15 11 O 0.000000 12 C 3.523123 0.000000 13 O 3.478690 1.209019 0.000000 14 O 4.616016 1.377721 2.264134 0.000000 15 C 5.481125 2.411793 2.689416 1.453092 0.000000 16 H 5.766926 2.627514 2.515289 2.101015 1.094820 17 H 5.218629 2.783599 2.873504 2.079723 1.094814 18 H 6.392733 3.252342 3.718114 2.001748 1.095071 19 C 1.455137 4.063097 3.666954 5.070603 5.584278 20 H 2.109722 4.583135 4.320603 5.372501 5.801773 21 H 2.069383 3.502185 2.867151 4.494564 4.815851 22 H 2.004810 4.910255 4.402614 6.024619 6.544093 16 17 18 19 20 16 H 0.000000 17 H 1.803390 0.000000 18 H 1.817507 1.814019 0.000000 19 C 5.790814 5.095429 6.572353 0.000000 20 H 6.157844 5.155016 6.716405 1.095188 0.000000 21 H 4.895281 4.334082 5.857588 1.096815 1.809298 22 H 6.644811 6.091489 7.562770 1.094378 1.816392 21 22 21 H 0.000000 22 H 1.815686 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506282 1.070674 0.906547 2 1 0 1.791126 1.361718 1.924247 3 6 0 1.673286 1.989936 -0.168257 4 1 0 2.484344 2.686036 -0.287779 5 6 0 0.497099 1.866320 -0.894998 6 1 0 0.308839 2.031996 -1.942616 7 6 0 -0.409177 1.308312 0.049780 8 1 0 -0.665952 1.818333 0.985668 9 6 0 1.396568 -0.399089 0.750933 10 8 0 0.956421 -1.192677 1.552835 11 8 0 1.946629 -0.791921 -0.447190 12 6 0 -1.403954 0.295188 -0.382538 13 8 0 -1.396115 -0.438914 -1.343141 14 8 0 -2.432694 0.288217 0.533847 15 6 0 -3.476947 -0.703474 0.340042 16 1 0 -3.813976 -0.701717 -0.701610 17 1 0 -3.082717 -1.685379 0.621222 18 1 0 -4.258884 -0.365678 1.028264 19 6 0 1.780982 -2.190990 -0.811322 20 1 0 1.910368 -2.838927 0.062104 21 1 0 0.779851 -2.303345 -1.245046 22 1 0 2.568229 -2.341942 -1.556385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2840143 0.7348006 0.6109628 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8706253562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001177 -0.000674 0.000806 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150578296213 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9962 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 0.000307118 0.001093721 0.000040310 2 1 -0.000113459 -0.000034596 -0.000129420 3 6 -0.000212332 -0.000061864 0.000214044 4 1 0.000233517 -0.000111566 0.000091375 5 6 -0.000403337 -0.000425126 0.000108045 6 1 0.000040446 0.000149861 0.000016566 7 6 0.000213700 0.000472193 -0.000048322 8 1 0.000059274 0.000015899 -0.000087379 9 6 0.000041022 -0.000631817 -0.000039960 10 8 -0.000003478 -0.000034783 0.000046629 11 8 0.000017402 -0.000056375 -0.000101799 12 6 -0.000140902 -0.000197129 -0.000162430 13 8 0.000045974 -0.000065277 -0.000027749 14 8 0.000062082 -0.000263038 0.000103013 15 6 -0.000120592 0.000151514 0.000058272 16 1 -0.000085390 -0.000021865 -0.000042311 17 1 0.000071671 0.000054707 0.000034198 18 1 -0.000025415 -0.000040787 -0.000075189 19 6 -0.000047075 0.000000405 0.000007823 20 1 -0.000000519 0.000002898 0.000003665 21 1 0.000043198 0.000006423 0.000002125 22 1 0.000017096 -0.000003397 -0.000011506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093721 RMS 0.000206810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000720201 RMS 0.000142559 Search for a saddle point. Step number 24 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.11559 -0.00082 0.00053 0.00154 0.00521 Eigenvalues --- 0.01490 0.01528 0.02393 0.02690 0.04051 Eigenvalues --- 0.04663 0.05087 0.05962 0.05987 0.06014 Eigenvalues --- 0.06034 0.06042 0.07976 0.08172 0.10013 Eigenvalues --- 0.10583 0.11105 0.11318 0.11384 0.12034 Eigenvalues --- 0.13120 0.13787 0.14197 0.14242 0.14552 Eigenvalues --- 0.14752 0.14850 0.16317 0.16678 0.17881 Eigenvalues --- 0.20978 0.21391 0.24781 0.25814 0.25879 Eigenvalues --- 0.26024 0.26246 0.26255 0.26756 0.26963 Eigenvalues --- 0.27653 0.27676 0.33016 0.33693 0.35660 Eigenvalues --- 0.37167 0.37387 0.40287 0.50145 0.51081 Eigenvalues --- 0.75608 0.91692 0.92514 1.33688 1.72003 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.40834 -0.40594 -0.34409 -0.34257 0.24286 D2 D14 A5 A8 D19 1 -0.18336 -0.18078 0.17582 0.17458 0.15373 RFO step: Lambda0=3.242877943D-07 Lambda=-8.20892207D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11484184 RMS(Int)= 0.02098367 Iteration 2 RMS(Cart)= 0.04061593 RMS(Int)= 0.00143571 Iteration 3 RMS(Cart)= 0.00150008 RMS(Int)= 0.00004637 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00004636 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07143 -0.00015 0.00000 -0.00738 -0.00738 2.06405 R2 2.69121 -0.00036 0.00000 -0.00074 -0.00074 2.69047 R3 2.80066 0.00072 0.00000 0.02030 0.02030 2.82096 R4 2.03236 0.00006 0.00000 0.00192 0.00192 2.03428 R5 2.62315 0.00034 0.00000 0.00212 0.00212 2.62526 R6 2.03564 -0.00002 0.00000 -0.00143 -0.00143 2.03422 R7 2.68934 -0.00026 0.00000 -0.00051 -0.00051 2.68883 R8 2.07176 -0.00008 0.00000 -0.00417 -0.00417 2.06760 R9 2.80477 0.00044 0.00000 0.01253 0.01253 2.81730 R10 2.28849 0.00006 0.00000 0.00008 0.00008 2.28856 R11 2.59958 0.00011 0.00000 -0.00272 -0.00272 2.59686 R12 2.74981 -0.00001 0.00000 0.00100 0.00100 2.75081 R13 2.28471 0.00007 0.00000 -0.00094 -0.00094 2.28378 R14 2.60352 0.00013 0.00000 0.00113 0.00113 2.60464 R15 2.74595 -0.00002 0.00000 -0.00050 -0.00050 2.74544 R16 2.06891 0.00006 0.00000 -0.00172 -0.00172 2.06719 R17 2.06890 0.00000 0.00000 -0.00012 -0.00012 2.06878 R18 2.06938 -0.00003 0.00000 -0.00054 -0.00054 2.06885 R19 2.06961 0.00000 0.00000 0.00214 0.00214 2.07175 R20 2.07268 -0.00004 0.00000 0.00147 0.00147 2.07415 R21 2.06807 0.00002 0.00000 -0.00054 -0.00054 2.06753 A1 2.09305 0.00005 0.00000 0.00751 0.00750 2.10055 A2 1.96063 0.00008 0.00000 0.00047 0.00045 1.96108 A3 2.17679 -0.00014 0.00000 -0.00450 -0.00452 2.17227 A4 2.20198 -0.00036 0.00000 -0.01935 -0.01941 2.18257 A5 1.81139 0.00032 0.00000 0.00165 0.00160 1.81299 A6 2.26329 0.00006 0.00000 0.01961 0.01958 2.28287 A7 2.26992 -0.00023 0.00000 -0.01090 -0.01090 2.25902 A8 1.79973 0.00028 0.00000 -0.00056 -0.00056 1.79917 A9 2.20762 -0.00003 0.00000 0.01162 0.01162 2.21923 A10 2.13348 -0.00005 0.00000 0.00302 0.00302 2.13650 A11 2.09566 -0.00005 0.00000 -0.00563 -0.00564 2.09002 A12 1.99240 0.00009 0.00000 0.00067 0.00066 1.99306 A13 2.22340 -0.00001 0.00000 -0.00866 -0.00866 2.21473 A14 1.92308 0.00002 0.00000 0.00059 0.00059 1.92367 A15 2.13521 -0.00001 0.00000 0.00813 0.00813 2.14334 A16 2.03419 0.00002 0.00000 0.00560 0.00560 2.03979 A17 2.26731 -0.00002 0.00000 0.00274 0.00273 2.27005 A18 1.88617 0.00001 0.00000 -0.00185 -0.00185 1.88432 A19 2.12969 0.00001 0.00000 -0.00089 -0.00089 2.12880 A20 2.03907 0.00025 0.00000 -0.00468 -0.00468 2.03439 A21 1.92520 0.00010 0.00000 -0.01191 -0.01193 1.91327 A22 1.89553 -0.00017 0.00000 0.01893 0.01894 1.91447 A23 1.79139 0.00010 0.00000 -0.00619 -0.00622 1.78516 A24 1.93547 0.00004 0.00000 -0.00007 -0.00005 1.93542 A25 1.95805 -0.00009 0.00000 -0.00187 -0.00193 1.95611 A26 1.95236 0.00002 0.00000 0.00119 0.00118 1.95353 A27 1.93458 -0.00001 0.00000 0.01301 0.01299 1.94757 A28 1.87690 0.00002 0.00000 -0.02548 -0.02545 1.85146 A29 1.79373 0.00000 0.00000 0.01037 0.01034 1.80407 A30 1.94185 0.00001 0.00000 0.00277 0.00281 1.94466 A31 1.95666 0.00000 0.00000 -0.00407 -0.00414 1.95252 A32 1.95331 -0.00001 0.00000 0.00317 0.00319 1.95650 D1 0.64532 0.00010 0.00000 0.02565 0.02553 0.67085 D2 -2.38319 0.00000 0.00000 0.00744 0.00758 -2.37561 D3 -2.12627 0.00007 0.00000 0.01362 0.01347 -2.11279 D4 1.12841 -0.00002 0.00000 -0.00459 -0.00447 1.12394 D5 0.66761 -0.00003 0.00000 -0.03392 -0.03392 0.63369 D6 -2.41587 -0.00002 0.00000 -0.03525 -0.03524 -2.45111 D7 -2.81967 -0.00001 0.00000 -0.02126 -0.02127 -2.84094 D8 0.38004 0.00001 0.00000 -0.02259 -0.02260 0.35744 D9 -2.66176 -0.00003 0.00000 -0.01201 -0.01188 -2.67364 D10 0.36697 0.00004 0.00000 -0.00950 -0.00938 0.35759 D11 0.59848 -0.00010 0.00000 -0.02749 -0.02761 0.57087 D12 -2.65598 -0.00002 0.00000 -0.02498 -0.02511 -2.68109 D13 1.04847 -0.00002 0.00000 0.01260 0.01260 1.06107 D14 -2.48481 -0.00001 0.00000 0.00678 0.00677 -2.47804 D15 -2.20054 0.00004 0.00000 0.01307 0.01308 -2.18746 D16 0.54936 0.00004 0.00000 0.00725 0.00725 0.55661 D17 0.38597 0.00001 0.00000 0.16083 0.16083 0.54679 D18 -2.76033 0.00002 0.00000 0.15897 0.15897 -2.60136 D19 -3.11735 -0.00001 0.00000 0.15610 0.15611 -2.96124 D20 0.01954 0.00000 0.00000 0.15425 0.15425 0.17379 D21 -3.02571 -0.00002 0.00000 0.03829 0.03829 -2.98742 D22 0.17052 -0.00001 0.00000 0.03768 0.03768 0.20821 D23 -0.70361 0.00001 0.00000 0.28283 0.28292 -0.42069 D24 1.42252 0.00002 0.00000 0.27775 0.27774 1.70026 D25 -2.79714 0.00001 0.00000 0.27544 0.27536 -2.52179 D26 -3.07339 -0.00010 0.00000 -0.05351 -0.05352 -3.12691 D27 0.06395 -0.00009 0.00000 -0.05518 -0.05518 0.00877 D28 -0.83835 0.00001 0.00000 -0.27205 -0.27198 -1.11033 D29 1.28612 0.00001 0.00000 -0.26739 -0.26742 1.01870 D30 -2.92772 0.00001 0.00000 -0.26086 -0.26091 3.09456 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.489707 0.001800 NO RMS Displacement 0.140329 0.001200 NO Predicted change in Energy=-2.750733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329921 1.435849 0.870532 2 1 0 1.520116 1.884604 1.848003 3 6 0 1.358872 2.236317 -0.306514 4 1 0 2.054013 3.036890 -0.492803 5 6 0 0.244756 1.816544 -1.022401 6 1 0 0.067403 1.834909 -2.083993 7 6 0 -0.567580 1.206965 -0.025872 8 1 0 -0.949044 1.759094 0.838274 9 6 0 1.487563 -0.048505 0.886701 10 8 0 1.190629 -0.801415 1.787596 11 8 0 2.101571 -0.473479 -0.266909 12 6 0 -1.340285 -0.025261 -0.353254 13 8 0 -1.085199 -0.922052 -1.122166 14 8 0 -2.489624 -0.020970 0.407508 15 6 0 -3.378883 -1.158646 0.247471 16 1 0 -3.762685 -1.183712 -0.776591 17 1 0 -2.842373 -2.082622 0.486027 18 1 0 -4.166346 -0.943142 0.976868 19 6 0 2.150718 -1.910290 -0.495204 20 1 0 2.078242 -2.470696 0.444271 21 1 0 1.312248 -2.140554 -1.165024 22 1 0 3.119179 -2.055898 -0.982970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092247 0.000000 3 C 1.423735 2.188982 0.000000 4 H 2.224033 2.663115 1.076496 0.000000 5 C 2.214883 3.141718 1.389230 2.245692 0.000000 6 H 3.237656 4.192068 2.233484 2.814829 1.076461 7 C 2.111028 2.886014 2.202168 3.231006 1.422865 8 H 2.302001 2.670590 2.620068 3.524611 2.211463 9 C 1.492789 2.159182 2.580839 3.426887 2.944087 10 O 2.421933 2.706826 3.693428 4.547333 3.955308 11 O 2.352604 3.220481 2.810011 3.517950 3.043474 12 C 3.280624 4.083505 3.521700 4.573566 2.520388 13 O 3.919610 4.846327 4.076036 5.091559 3.046086 14 O 4.114078 4.667360 4.518417 5.550289 3.591369 15 C 5.412250 5.985254 5.854826 6.904121 4.857477 16 H 5.959005 6.649138 6.176399 7.192217 5.012138 17 H 5.471336 6.051873 6.077155 7.151371 5.197039 18 H 5.989980 6.410216 6.502619 7.529506 5.574115 19 C 3.706156 4.504387 4.225751 4.948125 4.218995 20 H 4.000347 4.609838 4.820492 5.586788 4.888070 21 H 4.115150 5.032240 4.460517 5.273331 4.101037 22 H 4.339264 5.108715 4.688218 5.226024 4.822828 6 7 8 9 10 6 H 0.000000 7 C 2.243520 0.000000 8 H 3.094925 1.094125 0.000000 9 C 3.793300 2.575385 3.034273 0.000000 10 O 4.816746 3.227004 3.469238 1.211055 0.000000 11 O 3.573274 3.163283 3.938535 1.374199 2.271199 12 C 2.904699 1.490850 2.180994 3.087840 3.404582 13 O 3.139179 2.450001 3.324215 3.379014 3.696032 14 O 4.023712 2.321615 2.393235 4.006046 4.007243 15 C 5.125816 3.684326 3.842704 5.032229 4.835291 16 H 5.048856 4.060493 4.380008 5.623196 5.590753 17 H 5.515329 4.032134 4.297389 4.800679 4.427265 18 H 5.917016 4.310402 4.203846 5.724963 5.419829 19 C 4.570664 4.162535 4.985084 2.411572 2.713402 20 H 5.382735 4.554844 5.216400 2.532125 2.319241 21 H 4.265964 4.004661 4.932940 2.935470 3.244387 22 H 5.065962 5.015427 5.866987 3.191782 3.601259 11 12 13 14 15 11 O 0.000000 12 C 3.471992 0.000000 13 O 3.329892 1.208523 0.000000 14 O 4.662475 1.378317 2.263683 0.000000 15 C 5.547019 2.408592 2.681953 1.452825 0.000000 16 H 5.929055 2.718316 2.712346 2.091588 1.093908 17 H 5.253459 2.682050 2.649692 2.093085 1.094753 18 H 6.407367 3.255511 3.728251 1.996489 1.094788 19 C 1.455665 3.969961 3.441054 5.090894 5.629656 20 H 2.120188 4.278146 3.854787 5.183427 5.616087 21 H 2.051531 3.488462 2.689672 4.628145 4.996599 22 H 2.013038 4.940329 4.356808 6.126421 6.674119 16 17 18 19 20 16 H 0.000000 17 H 1.802558 0.000000 18 H 1.815334 1.814454 0.000000 19 C 5.964514 5.091510 6.558024 0.000000 20 H 6.104364 4.936072 6.450734 1.096322 0.000000 21 H 5.178935 4.471040 6.003040 1.097594 1.812614 22 H 6.939982 6.139932 7.626144 1.094090 1.814558 21 22 21 H 0.000000 22 H 1.818051 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534835 1.131947 0.847351 2 1 0 1.835652 1.470013 1.841446 3 6 0 1.646497 2.003133 -0.273180 4 1 0 2.455198 2.693448 -0.441436 5 6 0 0.450426 1.822286 -0.956311 6 1 0 0.235349 1.948192 -2.003526 7 6 0 -0.409474 1.278173 0.038204 8 1 0 -0.659801 1.818180 0.956265 9 6 0 1.447750 -0.355467 0.755525 10 8 0 1.068482 -1.116199 1.618137 11 8 0 1.936311 -0.786000 -0.454588 12 6 0 -1.386267 0.213873 -0.330272 13 8 0 -1.313074 -0.652195 -1.169972 14 8 0 -2.487399 0.345638 0.488205 15 6 0 -3.556766 -0.619414 0.298920 16 1 0 -3.980914 -0.505932 -0.703006 17 1 0 -3.169568 -1.632722 0.446464 18 1 0 -4.267897 -0.335493 1.081378 19 6 0 1.740108 -2.190935 -0.781116 20 1 0 1.615182 -2.801104 0.121109 21 1 0 0.848646 -2.232941 -1.420055 22 1 0 2.650939 -2.453174 -1.327605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075205 0.7289205 0.6045980 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0019860350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 0.021543 -0.002992 -0.001682 Ang= 2.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150189436323 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9962 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 -0.001105428 -0.007553432 -0.001132999 2 1 0.000408013 0.000402475 0.000888254 3 6 -0.000049087 -0.000473018 0.000103089 4 1 -0.001330644 0.000256084 -0.001096664 5 6 0.003075351 0.001388442 0.001030189 6 1 -0.000669812 -0.000303178 0.000001102 7 6 -0.000886562 -0.003165605 -0.001014016 8 1 -0.000440385 0.000353505 0.000207014 9 6 -0.000089359 0.005382456 -0.000007041 10 8 -0.000043974 0.000308599 -0.000584907 11 8 -0.000470808 0.000425326 0.001108727 12 6 0.001132170 0.002962541 0.000976433 13 8 -0.000047129 0.000431255 -0.000159812 14 8 0.000642521 -0.000158351 -0.000959773 15 6 -0.000423395 0.000114025 0.000671431 16 1 0.000211172 0.000102084 -0.000071833 17 1 0.000156957 -0.000108250 0.000004232 18 1 -0.000446932 -0.000251412 0.000190853 19 6 0.000807060 0.000053189 -0.000339913 20 1 0.000058779 0.000194271 -0.000147095 21 1 -0.000405621 -0.000034753 0.000350450 22 1 -0.000082887 -0.000326253 -0.000017723 ------------------------------------------------------------------- Cartesian Forces: Max 0.007553432 RMS 0.001430437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005988941 RMS 0.000933527 Search for a saddle point. Step number 25 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.11558 -0.00013 0.00117 0.00181 0.00522 Eigenvalues --- 0.01490 0.01538 0.02393 0.02691 0.04051 Eigenvalues --- 0.04663 0.05088 0.05953 0.05988 0.06014 Eigenvalues --- 0.06032 0.06041 0.07972 0.08204 0.10031 Eigenvalues --- 0.10589 0.11105 0.11312 0.11378 0.12033 Eigenvalues --- 0.13119 0.13784 0.14191 0.14235 0.14552 Eigenvalues --- 0.14745 0.14842 0.16317 0.16689 0.17883 Eigenvalues --- 0.20982 0.21392 0.24783 0.25815 0.25878 Eigenvalues --- 0.26026 0.26245 0.26253 0.26757 0.26963 Eigenvalues --- 0.27653 0.27675 0.33040 0.33784 0.35670 Eigenvalues --- 0.37167 0.37405 0.40289 0.50145 0.51084 Eigenvalues --- 0.75612 0.91698 0.92515 1.33700 1.72004 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.40799 -0.40630 -0.34491 -0.34227 0.24280 D2 D14 A5 A8 D19 1 -0.18269 -0.18125 0.17545 0.17453 0.15242 RFO step: Lambda0=2.667538481D-06 Lambda=-6.81547138D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12331014 RMS(Int)= 0.05011081 Iteration 2 RMS(Cart)= 0.07836220 RMS(Int)= 0.01240416 Iteration 3 RMS(Cart)= 0.02106507 RMS(Int)= 0.00052067 Iteration 4 RMS(Cart)= 0.00060741 RMS(Int)= 0.00004756 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00004756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06405 0.00103 0.00000 0.01097 0.01097 2.07501 R2 2.69047 0.00076 0.00000 -0.00106 -0.00106 2.68941 R3 2.82096 -0.00599 0.00000 -0.03072 -0.03072 2.79024 R4 2.03428 -0.00048 0.00000 -0.00210 -0.00210 2.03218 R5 2.62526 -0.00271 0.00000 -0.00585 -0.00585 2.61941 R6 2.03422 0.00010 0.00000 0.00178 0.00178 2.03600 R7 2.68883 -0.00017 0.00000 -0.00127 -0.00127 2.68755 R8 2.06760 0.00050 0.00000 0.00536 0.00536 2.07295 R9 2.81730 -0.00333 0.00000 -0.01597 -0.01597 2.80133 R10 2.28856 -0.00062 0.00000 0.00060 0.00060 2.28916 R11 2.59686 -0.00094 0.00000 0.00219 0.00219 2.59905 R12 2.75081 0.00015 0.00000 -0.00063 -0.00063 2.75018 R13 2.28378 -0.00023 0.00000 0.00022 0.00022 2.28400 R14 2.60464 -0.00021 0.00000 0.00109 0.00109 2.60574 R15 2.74544 0.00033 0.00000 -0.00119 -0.00119 2.74425 R16 2.06719 -0.00001 0.00000 -0.00213 -0.00213 2.06506 R17 2.06878 0.00017 0.00000 0.00126 0.00126 2.07004 R18 2.06885 0.00040 0.00000 0.00170 0.00170 2.07055 R19 2.07175 -0.00023 0.00000 -0.00142 -0.00142 2.07033 R20 2.07415 0.00010 0.00000 -0.00003 -0.00003 2.07412 R21 2.06753 -0.00002 0.00000 -0.00104 -0.00104 2.06649 A1 2.10055 -0.00036 0.00000 -0.01298 -0.01298 2.08757 A2 1.96108 -0.00049 0.00000 -0.00047 -0.00047 1.96061 A3 2.17227 0.00077 0.00000 0.01100 0.01099 2.18327 A4 2.18257 0.00176 0.00000 0.02361 0.02356 2.20613 A5 1.81299 -0.00020 0.00000 0.00069 0.00067 1.81365 A6 2.28287 -0.00159 0.00000 -0.02547 -0.02547 2.25740 A7 2.25902 0.00091 0.00000 0.01243 0.01242 2.27144 A8 1.79917 -0.00030 0.00000 0.00350 0.00349 1.80267 A9 2.21923 -0.00056 0.00000 -0.01512 -0.01514 2.20410 A10 2.13650 -0.00002 0.00000 -0.00510 -0.00511 2.13140 A11 2.09002 0.00020 0.00000 0.00721 0.00721 2.09723 A12 1.99306 -0.00028 0.00000 -0.00154 -0.00154 1.99152 A13 2.21473 0.00006 0.00000 0.00834 0.00834 2.22307 A14 1.92367 0.00000 0.00000 0.00070 0.00070 1.92437 A15 2.14334 -0.00006 0.00000 -0.00899 -0.00899 2.13435 A16 2.03979 -0.00018 0.00000 -0.00331 -0.00331 2.03648 A17 2.27005 -0.00021 0.00000 -0.00030 -0.00030 2.26975 A18 1.88432 -0.00003 0.00000 0.00406 0.00405 1.88838 A19 2.12880 0.00024 0.00000 -0.00379 -0.00380 2.12500 A20 2.03439 0.00102 0.00000 -0.00110 -0.00110 2.03329 A21 1.91327 -0.00043 0.00000 -0.02234 -0.02233 1.89094 A22 1.91447 -0.00019 0.00000 0.02695 0.02698 1.94145 A23 1.78516 0.00073 0.00000 -0.00642 -0.00648 1.77868 A24 1.93542 0.00000 0.00000 -0.00241 -0.00233 1.93309 A25 1.95611 0.00001 0.00000 0.00354 0.00343 1.95954 A26 1.95353 -0.00009 0.00000 0.00062 0.00058 1.95412 A27 1.94757 -0.00033 0.00000 -0.00954 -0.00954 1.93803 A28 1.85146 -0.00018 0.00000 0.01087 0.01087 1.86232 A29 1.80407 0.00071 0.00000 0.00156 0.00154 1.80562 A30 1.94466 -0.00020 0.00000 -0.00460 -0.00459 1.94007 A31 1.95252 -0.00012 0.00000 0.00120 0.00119 1.95372 A32 1.95650 0.00018 0.00000 0.00123 0.00121 1.95771 D1 0.67085 -0.00019 0.00000 -0.01520 -0.01530 0.65554 D2 -2.37561 0.00032 0.00000 -0.00168 -0.00156 -2.37716 D3 -2.11279 0.00020 0.00000 -0.00630 -0.00643 -2.11922 D4 1.12394 0.00071 0.00000 0.00722 0.00732 1.13126 D5 0.63369 0.00022 0.00000 0.02915 0.02916 0.66285 D6 -2.45111 0.00023 0.00000 0.02863 0.02863 -2.42248 D7 -2.84094 -0.00014 0.00000 0.01836 0.01836 -2.82259 D8 0.35744 -0.00013 0.00000 0.01784 0.01783 0.37527 D9 -2.67364 -0.00014 0.00000 0.00130 0.00137 -2.67226 D10 0.35759 0.00026 0.00000 0.00776 0.00792 0.36551 D11 0.57087 0.00015 0.00000 0.01195 0.01180 0.58267 D12 -2.68109 0.00055 0.00000 0.01841 0.01834 -2.66275 D13 1.06107 -0.00031 0.00000 -0.01393 -0.01389 1.04719 D14 -2.47804 -0.00066 0.00000 -0.01249 -0.01245 -2.49050 D15 -2.18746 0.00020 0.00000 -0.00535 -0.00539 -2.19285 D16 0.55661 -0.00015 0.00000 -0.00391 -0.00395 0.55266 D17 0.54679 -0.00001 0.00000 -0.07715 -0.07716 0.46964 D18 -2.60136 -0.00015 0.00000 -0.08275 -0.08275 -2.68411 D19 -2.96124 -0.00029 0.00000 -0.07682 -0.07681 -3.03805 D20 0.17379 -0.00043 0.00000 -0.08241 -0.08241 0.09138 D21 -2.98742 -0.00037 0.00000 -0.04924 -0.04924 -3.03666 D22 0.20821 -0.00037 0.00000 -0.05039 -0.05039 0.15782 D23 -0.42069 -0.00016 0.00000 -0.15627 -0.15625 -0.57694 D24 1.70026 -0.00072 0.00000 -0.16047 -0.16050 1.53976 D25 -2.52179 -0.00028 0.00000 -0.15378 -0.15377 -2.67556 D26 -3.12691 0.00047 0.00000 0.02503 0.02503 -3.10188 D27 0.00877 0.00034 0.00000 0.02000 0.02000 0.02877 D28 -1.11033 0.00023 0.00000 -0.44561 -0.44545 -1.55578 D29 1.01870 -0.00017 0.00000 -0.44565 -0.44574 0.57296 D30 3.09456 0.00003 0.00000 -0.43630 -0.43636 2.65819 Item Value Threshold Converged? Maximum Force 0.005989 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.966403 0.001800 NO RMS Displacement 0.204240 0.001200 NO Predicted change in Energy=-4.399241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301302 1.413448 0.861679 2 1 0 1.478733 1.870850 1.844031 3 6 0 1.366935 2.217697 -0.310627 4 1 0 2.056924 3.021620 -0.495230 5 6 0 0.267335 1.815669 -1.052664 6 1 0 0.103349 1.834388 -2.117350 7 6 0 -0.583358 1.221019 -0.080376 8 1 0 -0.968161 1.782795 0.779656 9 6 0 1.445979 -0.055656 0.892408 10 8 0 1.105495 -0.809693 1.777236 11 8 0 2.109849 -0.492388 -0.230154 12 6 0 -1.378973 0.017990 -0.422763 13 8 0 -1.167417 -0.847837 -1.239098 14 8 0 -2.492479 -0.007535 0.390137 15 6 0 -3.378456 -1.148289 0.239804 16 1 0 -4.117851 -0.910515 -0.528916 17 1 0 -2.819712 -2.052407 -0.025372 18 1 0 -3.825312 -1.220605 1.237610 19 6 0 2.211112 -1.932950 -0.410482 20 1 0 2.285236 -2.445941 0.554724 21 1 0 1.312750 -2.246294 -0.957695 22 1 0 3.119928 -2.051433 -1.007013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098050 0.000000 3 C 1.423175 2.185257 0.000000 4 H 2.235707 2.670340 1.075386 0.000000 5 C 2.212596 3.140282 1.386134 2.228829 0.000000 6 H 3.238348 4.193512 2.237817 2.803078 1.077403 7 C 2.115760 2.894449 2.202277 3.222632 1.422192 8 H 2.300785 2.669820 2.613529 3.508727 2.210188 9 C 1.476531 2.148973 2.573262 3.430513 2.945228 10 O 2.412248 2.707227 3.686817 4.555028 3.950111 11 O 2.340525 3.207093 2.811220 3.524389 3.065698 12 C 3.283439 4.091201 3.520128 4.564256 2.517689 13 O 3.952372 4.888665 4.084422 5.091406 3.031095 14 O 4.078520 4.627382 4.509747 5.536852 3.608646 15 C 5.371160 5.939783 5.843935 6.889976 4.873122 16 H 6.058199 6.684955 6.317931 7.320565 5.190015 17 H 5.457268 6.112548 5.986918 7.053234 5.054425 18 H 5.775962 6.169095 6.417039 7.456535 5.586956 19 C 3.693850 4.481975 4.236801 4.957693 4.271160 20 H 3.994651 4.576839 4.831318 5.572141 4.981661 21 H 4.087048 4.982780 4.510970 5.340279 4.195409 22 H 4.336451 5.119207 4.667270 5.208432 4.805606 6 7 8 9 10 6 H 0.000000 7 C 2.235408 0.000000 8 H 3.089246 1.096960 0.000000 9 C 3.799153 2.587357 3.036559 0.000000 10 O 4.812823 3.229046 3.466440 1.211372 0.000000 11 O 3.605751 3.195553 3.958576 1.375356 2.266942 12 C 2.892785 1.482401 2.174653 3.116962 3.420181 13 O 3.095239 2.442115 3.321941 3.464204 3.777017 14 O 4.051975 2.318507 2.383391 3.970648 3.938645 15 C 5.155144 3.678140 3.833042 4.989480 4.752279 16 H 5.279787 4.151779 4.345897 5.805786 5.710678 17 H 5.294133 3.964799 4.334176 4.798485 4.494551 18 H 6.001927 4.267187 4.170545 5.409509 4.977238 19 C 4.642079 4.226766 5.032988 2.409809 2.696332 20 H 5.497439 4.698807 5.340168 2.555748 2.358736 21 H 4.411283 4.048108 4.945149 2.870457 3.096228 22 H 5.043035 5.028114 5.882683 3.223822 3.654026 11 12 13 14 15 11 O 0.000000 12 C 3.531213 0.000000 13 O 3.447431 1.208641 0.000000 14 O 4.669183 1.378896 2.261925 0.000000 15 C 5.547302 2.407724 2.676961 1.452196 0.000000 16 H 6.248867 2.893932 3.035350 2.074093 1.092782 17 H 5.174570 2.553467 2.377857 2.112162 1.095419 18 H 6.157172 3.205547 3.652047 1.991530 1.095685 19 C 1.455332 4.085955 3.643972 5.145093 5.681711 20 H 2.112621 4.522485 4.206251 5.366515 5.818976 21 H 2.059337 3.557880 2.861136 4.616109 4.964578 22 H 2.013552 4.986378 4.459129 6.134221 6.678265 16 17 18 19 20 16 H 0.000000 17 H 1.800733 0.000000 18 H 1.817237 1.816108 0.000000 19 C 6.412112 5.046957 6.297782 0.000000 20 H 6.673180 5.152852 6.269496 1.095571 0.000000 21 H 5.608885 4.240763 5.680765 1.097579 1.809143 22 H 7.342732 6.020212 7.346085 1.093542 1.814213 21 22 21 H 0.000000 22 H 1.818322 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500306 1.110414 0.875235 2 1 0 1.792897 1.428858 1.884540 3 6 0 1.617424 2.022050 -0.211332 4 1 0 2.404018 2.740125 -0.359970 5 6 0 0.433994 1.857051 -0.913924 6 1 0 0.218079 2.014619 -1.957644 7 6 0 -0.439862 1.280414 0.048623 8 1 0 -0.694621 1.791444 0.985249 9 6 0 1.435870 -0.359138 0.747136 10 8 0 1.038981 -1.152436 1.572108 11 8 0 1.970322 -0.756150 -0.456337 12 6 0 -1.415616 0.241559 -0.359049 13 8 0 -1.373045 -0.550105 -1.271337 14 8 0 -2.476703 0.278501 0.520772 15 6 0 -3.522717 -0.707837 0.316161 16 1 0 -4.260487 -0.288882 -0.372565 17 1 0 -3.113190 -1.644870 -0.076519 18 1 0 -3.921734 -0.827841 1.329527 19 6 0 1.855837 -2.168535 -0.788082 20 1 0 1.907315 -2.789649 0.112942 21 1 0 0.894269 -2.294939 -1.301978 22 1 0 2.705595 -2.343207 -1.453841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2989256 0.7234268 0.6015896 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3693553490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.016142 -0.000051 -0.008133 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150318646280 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9962 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 0.000464328 0.004699519 0.001484625 2 1 -0.000041338 -0.000303814 -0.000526505 3 6 0.001323422 0.000612263 0.000055654 4 1 0.000480460 0.000137243 0.000598155 5 6 -0.002243370 -0.000919419 -0.001460031 6 1 0.000381192 -0.000028385 -0.000087769 7 6 -0.000007324 0.001359939 0.000643474 8 1 0.000229760 -0.000174553 -0.000074346 9 6 -0.000255690 -0.003700641 -0.000382811 10 8 -0.000042521 -0.000156389 0.000457766 11 8 0.001113370 -0.000087919 -0.000360049 12 6 -0.000786915 0.000009328 0.000105100 13 8 0.000723250 -0.000452705 -0.000939793 14 8 0.001433681 -0.000315836 -0.001866907 15 6 -0.001413131 0.000339591 0.002434105 16 1 0.000115040 0.000697100 -0.000176721 17 1 0.000477768 -0.000264741 0.000144023 18 1 -0.001258632 -0.001393547 -0.000109733 19 6 -0.001125260 -0.000095004 0.000128536 20 1 0.000124106 -0.000184369 0.000108680 21 1 0.000331168 -0.000263613 -0.000029888 22 1 -0.000023363 0.000485950 -0.000145563 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699519 RMS 0.001071295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003989143 RMS 0.000896774 Search for a saddle point. Step number 26 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11553 -0.00001 0.00102 0.00194 0.00523 Eigenvalues --- 0.01489 0.01545 0.02363 0.02692 0.04048 Eigenvalues --- 0.04663 0.05087 0.05957 0.05990 0.06012 Eigenvalues --- 0.06033 0.06041 0.07970 0.08233 0.10032 Eigenvalues --- 0.10594 0.11105 0.11305 0.11383 0.12031 Eigenvalues --- 0.13116 0.13786 0.14190 0.14232 0.14561 Eigenvalues --- 0.14755 0.14812 0.16311 0.16686 0.17887 Eigenvalues --- 0.20980 0.21393 0.24781 0.25816 0.25872 Eigenvalues --- 0.26026 0.26245 0.26253 0.26757 0.26964 Eigenvalues --- 0.27653 0.27675 0.33045 0.33801 0.35670 Eigenvalues --- 0.37169 0.37407 0.40290 0.50142 0.51085 Eigenvalues --- 0.75573 0.91697 0.92515 1.33698 1.72004 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.40833 -0.40616 -0.34233 -0.34224 0.24270 D2 D14 A5 A8 D19 1 -0.18320 -0.18137 0.17573 0.17448 0.15242 RFO step: Lambda0=8.099505399D-06 Lambda=-3.42625140D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05693230 RMS(Int)= 0.00303182 Iteration 2 RMS(Cart)= 0.00321154 RMS(Int)= 0.00001229 Iteration 3 RMS(Cart)= 0.00000910 RMS(Int)= 0.00001061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07501 -0.00060 0.00000 -0.00464 -0.00464 2.07037 R2 2.68941 0.00036 0.00000 0.00131 0.00131 2.69072 R3 2.79024 0.00399 0.00000 0.01384 0.01384 2.80408 R4 2.03218 0.00031 0.00000 0.00051 0.00051 2.03270 R5 2.61941 0.00294 0.00000 0.00345 0.00345 2.62286 R6 2.03600 0.00003 0.00000 -0.00065 -0.00065 2.03535 R7 2.68755 0.00048 0.00000 0.00140 0.00140 2.68896 R8 2.07295 -0.00023 0.00000 -0.00202 -0.00202 2.07093 R9 2.80133 0.00160 0.00000 0.00665 0.00665 2.80798 R10 2.28916 0.00044 0.00000 -0.00065 -0.00065 2.28851 R11 2.59905 0.00049 0.00000 -0.00026 -0.00026 2.59879 R12 2.75018 0.00000 0.00000 0.00004 0.00004 2.75022 R13 2.28400 0.00109 0.00000 0.00051 0.00051 2.28451 R14 2.60574 0.00079 0.00000 -0.00233 -0.00233 2.60341 R15 2.74425 0.00152 0.00000 0.00057 0.00057 2.74482 R16 2.06506 0.00020 0.00000 0.00206 0.00206 2.06712 R17 2.07004 0.00043 0.00000 0.00107 0.00107 2.07111 R18 2.07055 0.00051 0.00000 -0.00071 -0.00071 2.06983 R19 2.07033 0.00019 0.00000 -0.00027 -0.00027 2.07006 R20 2.07412 -0.00018 0.00000 -0.00116 -0.00116 2.07296 R21 2.06649 0.00001 0.00000 0.00115 0.00115 2.06765 A1 2.08757 0.00026 0.00000 0.00654 0.00654 2.09412 A2 1.96061 0.00023 0.00000 0.00017 0.00017 1.96077 A3 2.18327 -0.00046 0.00000 -0.00707 -0.00706 2.17620 A4 2.20613 -0.00103 0.00000 -0.00693 -0.00693 2.19920 A5 1.81365 0.00058 0.00000 -0.00202 -0.00202 1.81163 A6 2.25740 0.00046 0.00000 0.00879 0.00878 2.26618 A7 2.27144 -0.00060 0.00000 -0.00399 -0.00400 2.26744 A8 1.80267 0.00053 0.00000 -0.00283 -0.00284 1.79983 A9 2.20410 0.00006 0.00000 0.00599 0.00598 2.21007 A10 2.13140 0.00015 0.00000 0.00223 0.00223 2.13363 A11 2.09723 -0.00022 0.00000 -0.00231 -0.00231 2.09493 A12 1.99152 0.00012 0.00000 0.00040 0.00040 1.99191 A13 2.22307 -0.00014 0.00000 -0.00159 -0.00159 2.22148 A14 1.92437 -0.00001 0.00000 -0.00093 -0.00093 1.92344 A15 2.13435 0.00015 0.00000 0.00248 0.00248 2.13682 A16 2.03648 0.00015 0.00000 -0.00150 -0.00150 2.03499 A17 2.26975 -0.00050 0.00000 -0.00242 -0.00242 2.26733 A18 1.88838 -0.00049 0.00000 -0.00248 -0.00248 1.88590 A19 2.12500 0.00099 0.00000 0.00489 0.00489 2.12988 A20 2.03329 0.00361 0.00000 0.01014 0.01014 2.04343 A21 1.89094 -0.00147 0.00000 0.00205 0.00203 1.89297 A22 1.94145 -0.00067 0.00000 -0.01330 -0.01329 1.92816 A23 1.77868 0.00317 0.00000 0.01398 0.01398 1.79266 A24 1.93309 0.00033 0.00000 0.00239 0.00238 1.93548 A25 1.95954 -0.00056 0.00000 -0.00285 -0.00288 1.95666 A26 1.95412 -0.00069 0.00000 -0.00188 -0.00185 1.95227 A27 1.93803 0.00029 0.00000 -0.00035 -0.00036 1.93767 A28 1.86232 0.00067 0.00000 0.00809 0.00809 1.87041 A29 1.80562 -0.00097 0.00000 -0.00861 -0.00861 1.79700 A30 1.94007 -0.00003 0.00000 0.00141 0.00140 1.94147 A31 1.95372 0.00015 0.00000 0.00168 0.00167 1.95539 A32 1.95771 -0.00013 0.00000 -0.00254 -0.00253 1.95518 D1 0.65554 -0.00008 0.00000 -0.00489 -0.00489 0.65065 D2 -2.37716 -0.00024 0.00000 -0.00405 -0.00406 -2.38122 D3 -2.11922 -0.00022 0.00000 -0.00388 -0.00387 -2.12310 D4 1.13126 -0.00038 0.00000 -0.00304 -0.00304 1.12822 D5 0.66285 -0.00011 0.00000 -0.00290 -0.00290 0.65995 D6 -2.42248 -0.00005 0.00000 -0.00222 -0.00222 -2.42470 D7 -2.82259 0.00004 0.00000 -0.00253 -0.00253 -2.82512 D8 0.37527 0.00009 0.00000 -0.00185 -0.00185 0.37342 D9 -2.67226 0.00000 0.00000 0.00790 0.00788 -2.66438 D10 0.36551 -0.00014 0.00000 -0.00026 -0.00025 0.36526 D11 0.58267 -0.00003 0.00000 0.01018 0.01017 0.59284 D12 -2.66275 -0.00018 0.00000 0.00202 0.00204 -2.66071 D13 1.04719 -0.00007 0.00000 0.00416 0.00418 1.05137 D14 -2.49050 0.00011 0.00000 0.00519 0.00521 -2.48529 D15 -2.19285 -0.00026 0.00000 -0.00434 -0.00436 -2.19720 D16 0.55266 -0.00008 0.00000 -0.00331 -0.00333 0.54933 D17 0.46964 -0.00018 0.00000 -0.02925 -0.02925 0.44039 D18 -2.68411 -0.00022 0.00000 -0.03068 -0.03068 -2.71479 D19 -3.03805 0.00000 0.00000 -0.02784 -0.02784 -3.06589 D20 0.09138 -0.00004 0.00000 -0.02927 -0.02927 0.06211 D21 -3.03666 0.00014 0.00000 0.01353 0.01353 -3.02314 D22 0.15782 0.00021 0.00000 0.01432 0.01432 0.17213 D23 -0.57694 -0.00035 0.00000 -0.06097 -0.06097 -0.63792 D24 1.53976 0.00021 0.00000 -0.05433 -0.05432 1.48544 D25 -2.67556 -0.00010 0.00000 -0.05775 -0.05776 -2.73332 D26 -3.10188 -0.00007 0.00000 0.00065 0.00065 -3.10123 D27 0.02877 -0.00012 0.00000 -0.00070 -0.00070 0.02806 D28 -1.55578 0.00062 0.00000 0.15133 0.15135 -1.40443 D29 0.57296 -0.00037 0.00000 0.14725 0.14729 0.72024 D30 2.65819 0.00031 0.00000 0.14683 0.14678 2.80497 Item Value Threshold Converged? Maximum Force 0.003989 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.284484 0.001800 NO RMS Displacement 0.057402 0.001200 NO Predicted change in Energy=-1.812182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293899 1.419151 0.871393 2 1 0 1.464333 1.868059 1.856155 3 6 0 1.375054 2.223255 -0.300879 4 1 0 2.072372 3.024381 -0.471125 5 6 0 0.280192 1.822272 -1.053822 6 1 0 0.132897 1.835580 -2.120678 7 6 0 -0.578759 1.231186 -0.085541 8 1 0 -0.972426 1.794229 0.768264 9 6 0 1.431864 -0.058112 0.893330 10 8 0 1.081787 -0.814594 1.771834 11 8 0 2.101172 -0.489350 -0.227959 12 6 0 -1.369662 0.022024 -0.432456 13 8 0 -1.158573 -0.830945 -1.262729 14 8 0 -2.468950 -0.021529 0.396779 15 6 0 -3.356594 -1.162911 0.258657 16 1 0 -4.014999 -0.988063 -0.597200 17 1 0 -2.778357 -2.084326 0.125171 18 1 0 -3.903905 -1.158802 1.207411 19 6 0 2.181061 -1.928990 -0.425712 20 1 0 2.298354 -2.451001 0.530172 21 1 0 1.260482 -2.237221 -0.936459 22 1 0 3.061969 -2.040361 -1.065058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095592 0.000000 3 C 1.423865 2.187906 0.000000 4 H 2.232742 2.668900 1.075657 0.000000 5 C 2.212817 3.142014 1.387960 2.235287 0.000000 6 H 3.236329 4.193921 2.237167 2.809953 1.077059 7 C 2.111374 2.889638 2.201808 3.223773 1.422936 8 H 2.299467 2.669598 2.614918 3.510008 2.211297 9 C 1.483853 2.153652 2.575655 3.431289 2.941698 10 O 2.417727 2.711103 3.689265 4.555201 3.947144 11 O 2.345771 3.210369 2.809055 3.522253 3.056405 12 C 3.278192 4.083762 3.520824 4.567629 2.519723 13 O 3.953736 4.887913 4.083205 5.092070 3.025433 14 O 4.057073 4.601199 4.505791 5.536644 3.614087 15 C 5.354398 5.914399 5.845314 6.894901 4.884683 16 H 6.011309 6.648267 6.281166 7.291891 5.153169 17 H 5.423511 6.051287 5.998967 7.069938 5.099633 18 H 5.811705 6.196833 6.448307 7.485479 5.613078 19 C 3.698593 4.487560 4.231592 4.954771 4.252034 20 H 4.012909 4.594355 4.836506 5.570769 4.984262 21 H 4.079032 4.969262 4.506987 5.344170 4.177825 22 H 4.340984 5.134362 4.648448 5.194580 4.760078 6 7 8 9 10 6 H 0.000000 7 C 2.239091 0.000000 8 H 3.093451 1.095890 0.000000 9 C 3.789146 2.581294 3.037667 0.000000 10 O 4.803693 3.223736 3.468847 1.211029 0.000000 11 O 3.586333 3.187876 3.956539 1.375219 2.268061 12 C 2.897717 1.485918 2.177208 3.100432 3.401239 13 O 3.084530 2.444247 3.324323 3.457778 3.772009 14 O 4.068913 2.318351 2.382133 3.932461 3.889403 15 C 5.179646 3.683279 3.832575 4.955070 4.702154 16 H 5.243947 4.122452 4.343142 5.723181 5.623134 17 H 5.374467 3.984376 4.326447 4.735143 4.384567 18 H 6.028124 4.294225 4.184114 5.457161 5.029332 19 C 4.608673 4.209399 5.023188 2.408600 2.698053 20 H 5.485524 4.713319 5.364388 2.570721 2.387381 21 H 4.388796 4.017054 4.913710 2.850617 3.064417 22 H 4.971590 4.991730 5.860162 3.228287 3.670366 11 12 13 14 15 11 O 0.000000 12 C 3.514258 0.000000 13 O 3.437058 1.208912 0.000000 14 O 4.636288 1.377665 2.264114 0.000000 15 C 5.520660 2.414458 2.693717 1.452496 0.000000 16 H 6.147568 2.836410 2.937139 2.076644 1.093874 17 H 5.145722 2.594625 2.474052 2.103482 1.095984 18 H 6.210427 3.241281 3.707551 2.002402 1.095309 19 C 1.455353 4.051436 3.613787 5.092887 5.632127 20 H 2.112277 4.527344 4.217750 5.352318 5.806146 21 H 2.064893 3.503693 2.817072 4.538224 4.888746 22 H 2.007362 4.928790 4.394853 6.066606 6.612117 16 17 18 19 20 16 H 0.000000 17 H 1.803578 0.000000 18 H 1.816071 1.815130 0.000000 19 C 6.269442 4.992337 6.347212 0.000000 20 H 6.577961 5.106023 6.371534 1.095430 0.000000 21 H 5.431960 4.178835 5.694740 1.096965 1.809388 22 H 7.170055 5.960536 7.380018 1.094151 1.815624 21 22 21 H 0.000000 22 H 1.816768 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506906 1.095420 0.889136 2 1 0 1.793663 1.403056 1.900794 3 6 0 1.653502 2.002230 -0.198796 4 1 0 2.457360 2.704276 -0.332894 5 6 0 0.473628 1.854013 -0.914592 6 1 0 0.277349 2.006167 -1.962627 7 6 0 -0.417448 1.294855 0.043568 8 1 0 -0.676050 1.813103 0.973901 9 6 0 1.414872 -0.379284 0.752753 10 8 0 0.995739 -1.166965 1.571578 11 8 0 1.952590 -0.779721 -0.447972 12 6 0 -1.402663 0.262548 -0.370737 13 8 0 -1.368022 -0.515989 -1.294938 14 8 0 -2.452807 0.292545 0.520475 15 6 0 -3.512575 -0.681657 0.326654 16 1 0 -4.177580 -0.317744 -0.461950 17 1 0 -3.091688 -1.658672 0.063069 18 1 0 -4.004784 -0.700209 1.304962 19 6 0 1.798177 -2.184677 -0.794821 20 1 0 1.880399 -2.820089 0.093693 21 1 0 0.816688 -2.294309 -1.272308 22 1 0 2.618256 -2.355220 -1.498776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930670 0.7300712 0.6071604 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7414982802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.001073 0.001332 0.006767 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150499535658 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9962 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 0.000019095 -0.000474816 0.000026587 2 1 -0.000021777 -0.000002008 0.000017057 3 6 0.000081171 0.000071046 0.000165650 4 1 -0.000003977 -0.000037292 -0.000072617 5 6 0.000000099 -0.000191759 -0.000038803 6 1 -0.000117523 0.000055452 -0.000008641 7 6 -0.000344202 -0.000367457 -0.000166747 8 1 -0.000048262 0.000088910 0.000002730 9 6 -0.000111462 0.000430534 -0.000085657 10 8 0.000036743 0.000033761 0.000034833 11 8 0.000235560 -0.000032863 0.000142939 12 6 0.000181997 0.000289670 -0.000023913 13 8 -0.000000263 0.000013704 -0.000042757 14 8 0.000285208 0.000267793 0.000168353 15 6 -0.000046879 -0.000144253 -0.000189120 16 1 0.000118333 0.000081241 0.000059575 17 1 -0.000074926 -0.000030090 0.000090192 18 1 -0.000070858 -0.000079107 -0.000004069 19 6 -0.000116504 0.000004419 -0.000005261 20 1 0.000042784 0.000021914 0.000027634 21 1 -0.000021917 -0.000039772 -0.000037353 22 1 -0.000022440 0.000040973 -0.000060613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474816 RMS 0.000142571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547228 RMS 0.000111052 Search for a saddle point. Step number 27 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11537 -0.00049 0.00067 0.00158 0.00516 Eigenvalues --- 0.01479 0.01531 0.02321 0.02701 0.04046 Eigenvalues --- 0.04667 0.05088 0.05949 0.05989 0.06013 Eigenvalues --- 0.06034 0.06043 0.07976 0.08340 0.10066 Eigenvalues --- 0.10630 0.11114 0.11315 0.11384 0.12030 Eigenvalues --- 0.13124 0.13786 0.14201 0.14235 0.14574 Eigenvalues --- 0.14753 0.14837 0.16316 0.16705 0.17926 Eigenvalues --- 0.21005 0.21396 0.24786 0.25817 0.25872 Eigenvalues --- 0.26028 0.26248 0.26254 0.26757 0.26964 Eigenvalues --- 0.27653 0.27675 0.33075 0.33954 0.35673 Eigenvalues --- 0.37169 0.37434 0.40299 0.50169 0.51085 Eigenvalues --- 0.75599 0.91697 0.92521 1.33699 1.72007 Eigenvectors required to have negative eigenvalues: D4 D13 D15 D3 R5 1 -0.40894 -0.40628 -0.34259 -0.34229 0.24259 D2 D14 A5 A8 D19 1 -0.18278 -0.18126 0.17557 0.17445 0.14909 RFO step: Lambda0=4.539695281D-08 Lambda=-5.18975392D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10305080 RMS(Int)= 0.03075641 Iteration 2 RMS(Cart)= 0.05742844 RMS(Int)= 0.00407799 Iteration 3 RMS(Cart)= 0.00428352 RMS(Int)= 0.00003162 Iteration 4 RMS(Cart)= 0.00001707 RMS(Int)= 0.00002949 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07037 0.00001 0.00000 0.00492 0.00492 2.07529 R2 2.69072 0.00006 0.00000 -0.00026 -0.00026 2.69045 R3 2.80408 -0.00045 0.00000 -0.01833 -0.01833 2.78575 R4 2.03270 -0.00002 0.00000 -0.00101 -0.00101 2.03169 R5 2.62286 0.00018 0.00000 -0.00358 -0.00358 2.61928 R6 2.03535 0.00003 0.00000 0.00149 0.00149 2.03684 R7 2.68896 -0.00012 0.00000 -0.00072 -0.00072 2.68823 R8 2.07093 0.00007 0.00000 0.00368 0.00368 2.07461 R9 2.80798 -0.00055 0.00000 -0.01420 -0.01420 2.79378 R10 2.28851 -0.00001 0.00000 0.00036 0.00036 2.28888 R11 2.59879 0.00000 0.00000 0.00284 0.00284 2.60163 R12 2.75022 -0.00002 0.00000 -0.00167 -0.00167 2.74855 R13 2.28451 0.00002 0.00000 0.00083 0.00083 2.28534 R14 2.60341 -0.00010 0.00000 0.00090 0.00090 2.60431 R15 2.74482 0.00018 0.00000 0.00263 0.00263 2.74745 R16 2.06712 -0.00010 0.00000 -0.00028 -0.00028 2.06685 R17 2.07111 -0.00003 0.00000 -0.00318 -0.00318 2.06793 R18 2.06983 0.00003 0.00000 -0.00025 -0.00025 2.06959 R19 2.07006 0.00002 0.00000 0.00089 0.00089 2.07096 R20 2.07296 0.00005 0.00000 0.00143 0.00143 2.07439 R21 2.06765 0.00001 0.00000 -0.00074 -0.00074 2.06690 A1 2.09412 0.00002 0.00000 -0.00419 -0.00420 2.08992 A2 1.96077 -0.00003 0.00000 0.00234 0.00234 1.96312 A3 2.17620 0.00000 0.00000 0.00299 0.00299 2.17919 A4 2.19920 -0.00001 0.00000 0.00739 0.00738 2.20658 A5 1.81163 0.00016 0.00000 0.00148 0.00146 1.81309 A6 2.26618 -0.00014 0.00000 -0.00772 -0.00774 2.25844 A7 2.26744 0.00005 0.00000 0.00476 0.00473 2.27218 A8 1.79983 0.00008 0.00000 0.00349 0.00346 1.80329 A9 2.21007 -0.00011 0.00000 -0.00679 -0.00683 2.20325 A10 2.13363 0.00001 0.00000 -0.00396 -0.00398 2.12965 A11 2.09493 -0.00008 0.00000 0.00358 0.00357 2.09850 A12 1.99191 0.00006 0.00000 0.00275 0.00274 1.99465 A13 2.22148 -0.00002 0.00000 0.00456 0.00456 2.22604 A14 1.92344 -0.00002 0.00000 0.00113 0.00113 1.92457 A15 2.13682 0.00004 0.00000 -0.00574 -0.00574 2.13108 A16 2.03499 0.00008 0.00000 0.00435 0.00435 2.03934 A17 2.26733 0.00007 0.00000 0.00333 0.00332 2.27064 A18 1.88590 -0.00018 0.00000 -0.00052 -0.00053 1.88537 A19 2.12988 0.00011 0.00000 -0.00273 -0.00273 2.12715 A20 2.04343 -0.00022 0.00000 -0.01220 -0.01220 2.03123 A21 1.89297 -0.00022 0.00000 0.02329 0.02330 1.91627 A22 1.92816 0.00014 0.00000 -0.01788 -0.01791 1.91025 A23 1.79266 0.00016 0.00000 -0.00767 -0.00773 1.78493 A24 1.93548 0.00004 0.00000 0.00068 0.00073 1.93621 A25 1.95666 -0.00001 0.00000 0.00238 0.00236 1.95902 A26 1.95227 -0.00010 0.00000 -0.00102 -0.00114 1.95112 A27 1.93767 -0.00003 0.00000 0.00524 0.00523 1.94290 A28 1.87041 0.00007 0.00000 -0.00956 -0.00955 1.86085 A29 1.79700 -0.00007 0.00000 0.00496 0.00495 1.80195 A30 1.94147 0.00003 0.00000 0.00176 0.00177 1.94324 A31 1.95539 0.00004 0.00000 -0.00134 -0.00135 1.95404 A32 1.95518 -0.00004 0.00000 -0.00113 -0.00113 1.95405 D1 0.65065 0.00004 0.00000 0.01058 0.01061 0.66126 D2 -2.38122 0.00005 0.00000 0.00103 0.00099 -2.38023 D3 -2.12310 0.00007 0.00000 0.00630 0.00634 -2.11676 D4 1.12822 0.00008 0.00000 -0.00325 -0.00328 1.12494 D5 0.65995 0.00001 0.00000 -0.03853 -0.03853 0.62142 D6 -2.42470 0.00004 0.00000 -0.03714 -0.03714 -2.46184 D7 -2.82512 -0.00002 0.00000 -0.03576 -0.03576 -2.86088 D8 0.37342 0.00001 0.00000 -0.03437 -0.03437 0.33905 D9 -2.66438 -0.00004 0.00000 -0.00322 -0.00328 -2.66766 D10 0.36526 0.00005 0.00000 0.01018 0.01019 0.37544 D11 0.59284 -0.00004 0.00000 -0.01466 -0.01466 0.57817 D12 -2.66071 0.00005 0.00000 -0.00126 -0.00119 -2.66190 D13 1.05137 -0.00004 0.00000 -0.01455 -0.01451 1.03685 D14 -2.48529 -0.00008 0.00000 -0.00678 -0.00675 -2.49204 D15 -2.19720 0.00006 0.00000 -0.00078 -0.00080 -2.19800 D16 0.54933 0.00002 0.00000 0.00700 0.00696 0.55629 D17 0.44039 -0.00005 0.00000 -0.19656 -0.19657 0.24382 D18 -2.71479 -0.00001 0.00000 -0.18968 -0.18969 -2.90448 D19 -3.06589 -0.00008 0.00000 -0.19086 -0.19086 3.02643 D20 0.06211 -0.00004 0.00000 -0.18399 -0.18398 -0.12187 D21 -3.02314 0.00006 0.00000 -0.00090 -0.00090 -3.02404 D22 0.17213 0.00009 0.00000 0.00002 0.00002 0.17215 D23 -0.63792 -0.00009 0.00000 0.10731 0.10733 -0.53059 D24 1.48544 -0.00002 0.00000 0.10648 0.10648 1.59193 D25 -2.73332 -0.00007 0.00000 0.10347 0.10345 -2.62987 D26 -3.10123 -0.00011 0.00000 -0.00498 -0.00497 -3.10620 D27 0.02806 -0.00007 0.00000 0.00129 0.00128 0.02935 D28 -1.40443 0.00006 0.00000 0.35858 0.35863 -1.04580 D29 0.72024 0.00006 0.00000 0.36331 0.36317 1.08342 D30 2.80497 0.00009 0.00000 0.34945 0.34954 -3.12868 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.464375 0.001800 NO RMS Displacement 0.124705 0.001200 NO Predicted change in Energy=-2.327087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279348 1.414427 0.880496 2 1 0 1.435014 1.860304 1.871957 3 6 0 1.393314 2.225086 -0.284338 4 1 0 2.104868 3.014787 -0.445441 5 6 0 0.311579 1.843320 -1.062337 6 1 0 0.181467 1.866791 -2.132044 7 6 0 -0.583750 1.267370 -0.118768 8 1 0 -0.978322 1.837498 0.732412 9 6 0 1.394872 -0.055079 0.898924 10 8 0 1.050181 -0.811527 1.779850 11 8 0 2.040736 -0.496968 -0.233755 12 6 0 -1.391047 0.084130 -0.484687 13 8 0 -1.285010 -0.671259 -1.423131 14 8 0 -2.371306 -0.075330 0.470795 15 6 0 -3.248737 -1.223500 0.310773 16 1 0 -3.774047 -1.157679 -0.646284 17 1 0 -2.659440 -2.143615 0.370907 18 1 0 -3.927138 -1.118694 1.164121 19 6 0 2.099530 -1.935942 -0.437185 20 1 0 2.115975 -2.473034 0.517940 21 1 0 1.216973 -2.205282 -1.031778 22 1 0 3.028147 -2.071874 -0.998880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098195 0.000000 3 C 1.423725 2.187330 0.000000 4 H 2.236234 2.674298 1.075123 0.000000 5 C 2.212493 3.142049 1.386066 2.229076 0.000000 6 H 3.238112 4.195646 2.238519 2.803925 1.077847 7 C 2.119266 2.896544 2.203047 3.223174 1.422552 8 H 2.301736 2.668946 2.609342 3.504199 2.210204 9 C 1.474155 2.148743 2.568903 3.425709 2.936662 10 O 2.411686 2.700974 3.687768 4.550271 3.958759 11 O 2.339807 3.218330 2.798444 3.518713 3.025472 12 C 3.280918 4.085975 3.518025 4.561985 2.515425 13 O 4.028984 4.966381 4.105982 5.102360 3.000396 14 O 3.964153 4.494219 4.475992 5.515836 3.637250 15 C 5.271318 5.821054 5.813393 6.869936 4.895576 16 H 5.872272 6.525647 6.186738 7.211896 5.086397 17 H 5.332298 5.920226 5.994974 7.069241 5.174630 18 H 5.796951 6.174799 6.448729 7.487419 5.630041 19 C 3.692419 4.492794 4.223299 4.950738 4.227340 20 H 3.992962 4.590739 4.820603 5.571750 4.938019 21 H 4.094262 5.000821 4.496435 5.327407 4.148717 22 H 4.329509 5.122675 4.652646 5.199313 4.765765 6 7 8 9 10 6 H 0.000000 7 C 2.235653 0.000000 8 H 3.090482 1.097834 0.000000 9 C 3.788496 2.588342 3.040003 0.000000 10 O 4.819851 3.255195 3.497039 1.211221 0.000000 11 O 3.556366 3.164497 3.936740 1.376724 2.265999 12 C 2.892138 1.478405 2.173930 3.113696 3.448178 13 O 3.015760 2.439551 3.321789 3.599081 3.966343 14 O 4.130769 2.312095 2.380705 3.790488 3.736601 15 C 5.223365 3.673022 3.834354 4.824338 4.561645 16 H 5.196247 4.041921 4.322957 5.506461 5.411019 17 H 5.515331 4.022821 4.336600 4.591104 4.185794 18 H 6.054623 4.303178 4.197732 5.433728 5.024658 19 C 4.583916 4.190774 5.007991 2.412338 2.698274 20 H 5.440479 4.656665 5.310494 2.551792 2.342848 21 H 4.343343 4.016902 4.927043 2.895277 3.142551 22 H 4.990063 4.997094 5.859382 3.215075 3.636229 11 12 13 14 15 11 O 0.000000 12 C 3.489668 0.000000 13 O 3.536323 1.209352 0.000000 14 O 4.487793 1.378144 2.263211 0.000000 15 C 5.366832 2.407003 2.677240 1.453886 0.000000 16 H 5.866722 2.692005 2.652432 2.094523 1.093728 17 H 5.016844 2.702538 2.697307 2.090646 1.094303 18 H 6.160854 3.255320 3.724904 1.997479 1.095178 19 C 1.454472 4.033247 3.745214 4.926934 5.447107 20 H 2.115548 4.454610 4.310551 5.087916 5.512203 21 H 2.057611 3.513187 2.960794 4.435106 4.765386 22 H 2.010156 4.943888 4.554672 5.941399 6.467936 16 17 18 19 20 16 H 0.000000 17 H 1.802525 0.000000 18 H 1.817284 1.812928 0.000000 19 C 5.928602 4.831557 6.289102 0.000000 20 H 6.146375 4.789022 6.226637 1.095902 0.000000 21 H 5.114328 4.122852 5.697765 1.097722 1.811498 22 H 6.872402 5.850651 7.345959 1.093758 1.814864 21 22 21 H 0.000000 22 H 1.816378 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536392 1.004169 0.930103 2 1 0 1.823948 1.266483 1.957008 3 6 0 1.734884 1.943860 -0.120885 4 1 0 2.569669 2.612489 -0.230236 5 6 0 0.561497 1.874097 -0.855374 6 1 0 0.380997 2.075821 -1.898678 7 6 0 -0.372678 1.331370 0.070056 8 1 0 -0.609894 1.831002 1.018389 9 6 0 1.381037 -0.449690 0.742235 10 8 0 0.950872 -1.254946 1.538211 11 8 0 1.873425 -0.827100 -0.486782 12 6 0 -1.401806 0.373136 -0.386414 13 8 0 -1.486467 -0.243913 -1.423050 14 8 0 -2.342260 0.249051 0.613301 15 6 0 -3.422802 -0.692882 0.370451 16 1 0 -3.977426 -0.397536 -0.524761 17 1 0 -3.010053 -1.700334 0.260098 18 1 0 -4.023909 -0.597276 1.280915 19 6 0 1.656149 -2.208948 -0.885248 20 1 0 1.624684 -2.874321 -0.015024 21 1 0 0.708692 -2.230699 -1.439184 22 1 0 2.512710 -2.421034 -1.531490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2637373 0.7445391 0.6227288 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3559853677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999584 -0.023487 -0.005217 0.015890 Ang= -3.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150374001778 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9962 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 0.000609954 0.006737004 0.001422755 2 1 0.000128747 -0.000286238 -0.000669722 3 6 0.001871330 -0.000146913 0.000607907 4 1 0.000404105 0.000307586 0.000702474 5 6 -0.003129441 -0.000162935 -0.001627695 6 1 0.000367815 -0.000252702 -0.000052069 7 6 0.001478076 0.002895496 0.000829190 8 1 0.000573580 -0.000608809 -0.000095084 9 6 -0.000072003 -0.005047635 -0.000001372 10 8 -0.000255007 -0.000224439 0.000388421 11 8 0.000398019 -0.000182224 -0.000389347 12 6 -0.001525375 -0.002001928 -0.000792204 13 8 0.000156966 -0.000107340 -0.000224918 14 8 -0.000897105 -0.000987216 -0.000946987 15 6 -0.000139779 0.000513851 0.001185848 16 1 0.000055649 0.000121046 -0.000148756 17 1 0.000240225 -0.000161514 -0.000048949 18 1 -0.000322839 -0.000191730 0.000008614 19 6 -0.000710579 0.000002276 -0.000370335 20 1 0.000090519 0.000044892 0.000013412 21 1 0.000483521 -0.000205209 0.000321170 22 1 0.000193620 -0.000055319 -0.000112353 ------------------------------------------------------------------- Cartesian Forces: Max 0.006737004 RMS 0.001328424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005657942 RMS 0.000979517 Search for a saddle point. Step number 28 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 24 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11533 0.00004 0.00082 0.00161 0.00522 Eigenvalues --- 0.01479 0.01536 0.02320 0.02697 0.04043 Eigenvalues --- 0.04667 0.05088 0.05947 0.05989 0.06015 Eigenvalues --- 0.06034 0.06042 0.07968 0.08325 0.10070 Eigenvalues --- 0.10626 0.11108 0.11315 0.11381 0.12026 Eigenvalues --- 0.13126 0.13786 0.14199 0.14234 0.14573 Eigenvalues --- 0.14750 0.14833 0.16313 0.16717 0.17924 Eigenvalues --- 0.21003 0.21396 0.24786 0.25817 0.25873 Eigenvalues --- 0.26032 0.26247 0.26254 0.26758 0.26965 Eigenvalues --- 0.27653 0.27675 0.33078 0.34013 0.35677 Eigenvalues --- 0.37169 0.37450 0.40302 0.50173 0.51088 Eigenvalues --- 0.75604 0.91699 0.92522 1.33725 1.72006 Eigenvectors required to have negative eigenvalues: D4 D13 D15 D3 R5 1 -0.40897 -0.40634 -0.34281 -0.34172 0.24252 D2 D14 A5 A8 A3 1 -0.18328 -0.18120 0.17527 0.17413 0.14594 RFO step: Lambda0=2.617922852D-05 Lambda=-3.82311955D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08826579 RMS(Int)= 0.00649016 Iteration 2 RMS(Cart)= 0.00731772 RMS(Int)= 0.00003598 Iteration 3 RMS(Cart)= 0.00005693 RMS(Int)= 0.00001111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07529 -0.00070 0.00000 -0.00515 -0.00515 2.07014 R2 2.69045 -0.00002 0.00000 -0.00005 -0.00005 2.69040 R3 2.78575 0.00566 0.00000 0.01862 0.01862 2.80437 R4 2.03169 0.00039 0.00000 0.00113 0.00113 2.03282 R5 2.61928 0.00379 0.00000 0.00389 0.00389 2.62318 R6 2.03684 0.00000 0.00000 -0.00101 -0.00101 2.03583 R7 2.68823 0.00030 0.00000 0.00021 0.00021 2.68844 R8 2.07461 -0.00060 0.00000 -0.00426 -0.00426 2.07035 R9 2.79378 0.00382 0.00000 0.01421 0.01421 2.80799 R10 2.28888 0.00050 0.00000 -0.00055 -0.00055 2.28833 R11 2.60163 0.00078 0.00000 -0.00183 -0.00183 2.59980 R12 2.74855 0.00023 0.00000 0.00097 0.00097 2.74952 R13 2.28534 0.00026 0.00000 -0.00068 -0.00068 2.28466 R14 2.60431 0.00087 0.00000 -0.00083 -0.00083 2.60349 R15 2.74745 -0.00023 0.00000 -0.00207 -0.00207 2.74538 R16 2.06685 0.00011 0.00000 0.00167 0.00167 2.06852 R17 2.06793 0.00026 0.00000 0.00124 0.00124 2.06917 R18 2.06959 0.00019 0.00000 -0.00012 -0.00012 2.06946 R19 2.07096 -0.00001 0.00000 -0.00052 -0.00052 2.07043 R20 2.07439 -0.00051 0.00000 -0.00221 -0.00221 2.07218 R21 2.06690 0.00023 0.00000 0.00113 0.00113 2.06803 A1 2.08992 -0.00013 0.00000 0.00429 0.00429 2.09420 A2 1.96312 -0.00007 0.00000 -0.00266 -0.00267 1.96045 A3 2.17919 0.00021 0.00000 -0.00310 -0.00310 2.17609 A4 2.20658 -0.00165 0.00000 -0.00799 -0.00799 2.19859 A5 1.81309 0.00174 0.00000 -0.00086 -0.00087 1.81222 A6 2.25844 -0.00012 0.00000 0.00815 0.00814 2.26658 A7 2.27218 -0.00091 0.00000 -0.00343 -0.00345 2.26873 A8 1.80329 0.00141 0.00000 -0.00289 -0.00291 1.80038 A9 2.20325 -0.00052 0.00000 0.00533 0.00531 2.20856 A10 2.12965 0.00029 0.00000 0.00535 0.00534 2.13499 A11 2.09850 -0.00042 0.00000 -0.00489 -0.00490 2.09360 A12 1.99465 0.00014 0.00000 -0.00190 -0.00190 1.99275 A13 2.22604 -0.00027 0.00000 -0.00276 -0.00276 2.22328 A14 1.92457 0.00024 0.00000 -0.00193 -0.00193 1.92263 A15 2.13108 0.00002 0.00000 0.00461 0.00461 2.13570 A16 2.03934 0.00021 0.00000 -0.00236 -0.00236 2.03698 A17 2.27064 -0.00043 0.00000 -0.00355 -0.00355 2.26709 A18 1.88537 0.00054 0.00000 0.00068 0.00068 1.88605 A19 2.12715 -0.00011 0.00000 0.00289 0.00289 2.13004 A20 2.03123 0.00171 0.00000 0.00849 0.00849 2.03972 A21 1.91627 -0.00035 0.00000 0.00387 0.00386 1.92014 A22 1.91025 -0.00020 0.00000 -0.00951 -0.00950 1.90075 A23 1.78493 0.00062 0.00000 0.00644 0.00644 1.79137 A24 1.93621 0.00002 0.00000 -0.00038 -0.00038 1.93583 A25 1.95902 -0.00008 0.00000 -0.00150 -0.00151 1.95751 A26 1.95112 0.00002 0.00000 0.00129 0.00130 1.95243 A27 1.94290 -0.00019 0.00000 -0.00509 -0.00510 1.93781 A28 1.86085 0.00059 0.00000 0.00997 0.00997 1.87083 A29 1.80195 -0.00004 0.00000 -0.00386 -0.00387 1.79808 A30 1.94324 -0.00013 0.00000 -0.00078 -0.00078 1.94247 A31 1.95404 -0.00010 0.00000 0.00042 0.00041 1.95445 A32 1.95405 -0.00011 0.00000 -0.00050 -0.00050 1.95355 D1 0.66126 -0.00022 0.00000 -0.00601 -0.00600 0.65527 D2 -2.38023 -0.00004 0.00000 0.00022 0.00019 -2.38003 D3 -2.11676 -0.00024 0.00000 -0.00051 -0.00049 -2.11725 D4 1.12494 -0.00007 0.00000 0.00572 0.00570 1.13064 D5 0.62142 -0.00005 0.00000 0.03423 0.03423 0.65565 D6 -2.46184 0.00019 0.00000 0.03564 0.03563 -2.42621 D7 -2.86088 -0.00004 0.00000 0.03037 0.03038 -2.83050 D8 0.33905 0.00020 0.00000 0.03178 0.03178 0.37083 D9 -2.66766 -0.00024 0.00000 0.00032 0.00028 -2.66739 D10 0.37544 -0.00048 0.00000 -0.01022 -0.01023 0.36521 D11 0.57817 0.00006 0.00000 0.00813 0.00813 0.58631 D12 -2.66190 -0.00017 0.00000 -0.00241 -0.00237 -2.66427 D13 1.03685 -0.00016 0.00000 0.01191 0.01193 1.04878 D14 -2.49204 -0.00008 0.00000 0.00699 0.00701 -2.48504 D15 -2.19800 -0.00042 0.00000 0.00129 0.00128 -2.19673 D16 0.55629 -0.00034 0.00000 -0.00362 -0.00365 0.55264 D17 0.24382 0.00012 0.00000 0.09037 0.09036 0.33418 D18 -2.90448 0.00011 0.00000 0.09247 0.09246 -2.81202 D19 3.02643 0.00023 0.00000 0.08743 0.08743 3.11387 D20 -0.12187 0.00022 0.00000 0.08953 0.08953 -0.03234 D21 -3.02404 -0.00050 0.00000 -0.01543 -0.01543 -3.03947 D22 0.17215 -0.00027 0.00000 -0.01384 -0.01384 0.15832 D23 -0.53059 -0.00020 0.00000 -0.08685 -0.08684 -0.61742 D24 1.59193 -0.00008 0.00000 -0.08442 -0.08442 1.50751 D25 -2.62987 0.00003 0.00000 -0.08253 -0.08254 -2.71241 D26 -3.10620 0.00032 0.00000 0.02368 0.02368 -3.08252 D27 0.02935 0.00031 0.00000 0.02555 0.02555 0.05490 D28 -1.04580 0.00018 0.00000 0.11289 0.11290 -0.93290 D29 1.08342 -0.00016 0.00000 0.10877 0.10878 1.19219 D30 -3.12868 0.00010 0.00000 0.10942 0.10940 -3.01927 Item Value Threshold Converged? Maximum Force 0.005658 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.363391 0.001800 NO RMS Displacement 0.090719 0.001200 NO Predicted change in Energy=-1.967828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287563 1.405798 0.876949 2 1 0 1.460976 1.838462 1.868306 3 6 0 1.384428 2.224597 -0.283700 4 1 0 2.096704 3.015104 -0.441615 5 6 0 0.285736 1.851548 -1.045673 6 1 0 0.139922 1.884065 -2.112577 7 6 0 -0.585863 1.260318 -0.089256 8 1 0 -0.972551 1.815075 0.772727 9 6 0 1.405616 -0.073508 0.878988 10 8 0 1.047127 -0.838490 1.746537 11 8 0 2.071232 -0.497568 -0.247880 12 6 0 -1.393399 0.068772 -0.458131 13 8 0 -1.244114 -0.719369 -1.362677 14 8 0 -2.427963 -0.042327 0.444868 15 6 0 -3.299775 -1.196103 0.305789 16 1 0 -3.684511 -1.253817 -0.717355 17 1 0 -2.736764 -2.099260 0.563205 18 1 0 -4.091139 -0.987545 1.033470 19 6 0 2.152251 -1.935096 -0.457488 20 1 0 2.252810 -2.466292 0.495461 21 1 0 1.241113 -2.237172 -0.987584 22 1 0 3.043809 -2.043260 -1.082817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095472 0.000000 3 C 1.423700 2.187713 0.000000 4 H 2.232305 2.669151 1.075721 0.000000 5 C 2.213329 3.142074 1.388125 2.235700 0.000000 6 H 3.237760 4.194603 2.238202 2.810758 1.077314 7 C 2.112923 2.890649 2.202201 3.224840 1.422663 8 H 2.299237 2.668876 2.615166 3.512125 2.211604 9 C 1.484010 2.153473 2.575574 3.429449 2.943516 10 O 2.418846 2.711489 3.690275 4.554097 3.951259 11 O 2.345673 3.210560 2.807698 3.518103 3.056602 12 C 3.279884 4.085532 3.520558 4.567490 2.518529 13 O 3.992700 4.929429 4.091499 5.094675 3.008413 14 O 4.011096 4.548339 4.494894 5.532300 3.629412 15 C 5.304695 5.857884 5.830132 6.885845 4.895969 16 H 5.859768 6.536351 6.162919 7.191813 5.051134 17 H 5.345940 5.901692 6.033010 7.108361 5.228085 18 H 5.889230 6.285639 6.483411 7.515748 5.616077 19 C 3.699996 4.486303 4.233533 4.950537 4.262453 20 H 4.008779 4.587223 4.833800 5.563109 4.988809 21 H 4.092661 4.981490 4.519223 5.349442 4.199256 22 H 4.338327 5.126622 4.648305 5.186058 4.772617 6 7 8 9 10 6 H 0.000000 7 C 2.238225 0.000000 8 H 3.093111 1.095581 0.000000 9 C 3.792563 2.585068 3.038703 0.000000 10 O 4.809167 3.231375 3.474020 1.210930 0.000000 11 O 3.588765 3.189902 3.956586 1.375756 2.267756 12 C 2.895436 1.485922 2.177544 3.105256 3.411722 13 O 3.042330 2.444188 3.325222 3.530335 3.864089 14 O 4.104332 2.318513 2.382363 3.858206 3.795321 15 C 5.212240 3.681764 3.834214 4.871292 4.593387 16 H 5.139965 4.039431 4.358115 5.463592 5.350856 17 H 5.594820 4.042134 4.298646 4.621980 4.160246 18 H 6.003801 4.312814 4.200982 5.574373 5.189649 19 C 4.623286 4.224160 5.034043 2.410216 2.698438 20 H 5.494704 4.720972 5.367489 2.567148 2.380883 21 H 4.411669 4.046884 4.941630 2.862271 3.077233 22 H 4.991678 5.007525 5.870344 3.226806 3.666531 11 12 13 14 15 11 O 0.000000 12 C 3.516904 0.000000 13 O 3.504780 1.208990 0.000000 14 O 4.574921 1.377706 2.264312 0.000000 15 C 5.444467 2.412002 2.690130 1.452791 0.000000 16 H 5.824165 2.658126 2.580236 2.096995 1.094613 17 H 5.132261 2.747384 2.800201 2.083347 1.094960 18 H 6.313220 3.258601 3.730816 2.001511 1.095113 19 C 1.454986 4.072728 3.719227 5.037378 5.554574 20 H 2.112203 4.542106 4.328151 5.271414 5.699172 21 H 2.064578 3.540953 2.936115 4.509034 4.834905 22 H 2.008031 4.953758 4.496364 6.023109 6.548814 16 17 18 19 20 16 H 0.000000 17 H 1.803562 0.000000 18 H 1.817040 1.814218 0.000000 19 C 5.882131 4.997122 6.488506 0.000000 20 H 6.180033 5.003514 6.536194 1.095625 0.000000 21 H 5.030088 4.271707 5.837734 1.096551 1.809821 22 H 6.784326 6.010620 7.516693 1.094355 1.815378 21 22 21 H 0.000000 22 H 1.815595 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512000 1.052489 0.917537 2 1 0 1.797072 1.330366 1.938113 3 6 0 1.689287 1.979623 -0.148256 4 1 0 2.512903 2.662283 -0.261421 5 6 0 0.511985 1.877212 -0.876516 6 1 0 0.326393 2.060154 -1.921836 7 6 0 -0.401000 1.318810 0.060829 8 1 0 -0.653896 1.819470 1.001936 9 6 0 1.387995 -0.416469 0.747035 10 8 0 0.948618 -1.214715 1.544596 11 8 0 1.925372 -0.800741 -0.459723 12 6 0 -1.406982 0.321208 -0.387226 13 8 0 -1.427915 -0.366036 -1.381668 14 8 0 -2.404918 0.265402 0.560974 15 6 0 -3.457965 -0.712756 0.349077 16 1 0 -3.891798 -0.586197 -0.647892 17 1 0 -3.038432 -1.717118 0.468180 18 1 0 -4.171963 -0.472110 1.143790 19 6 0 1.762301 -2.197507 -0.833136 20 1 0 1.817188 -2.848564 0.046356 21 1 0 0.791656 -2.287527 -1.335300 22 1 0 2.595904 -2.367695 -1.521434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2742060 0.7369371 0.6136062 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8003895361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.011579 0.005449 -0.009973 Ang= 1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150559713695 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9962 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 -0.000033137 -0.000789549 -0.000011618 2 1 0.000021008 0.000001272 0.000084058 3 6 0.000063969 -0.000056913 -0.000108501 4 1 -0.000133990 0.000056984 -0.000039775 5 6 0.000139109 0.000176265 -0.000012105 6 1 0.000016140 -0.000062045 -0.000006145 7 6 -0.000522549 -0.000792927 -0.000247414 8 1 0.000041949 0.000054711 0.000168002 9 6 -0.000062375 0.000589796 -0.000055252 10 8 0.000015184 0.000043278 -0.000054222 11 8 0.000141083 0.000067902 0.000084035 12 6 0.000286183 0.000524438 0.000048182 13 8 0.000005991 0.000064640 0.000148504 14 8 0.000052938 0.000180596 0.000130399 15 6 0.000093412 -0.000093451 -0.000176548 16 1 -0.000012730 -0.000059939 0.000011285 17 1 -0.000061175 0.000004701 0.000014006 18 1 0.000073600 0.000084087 -0.000014555 19 6 -0.000115603 -0.000009643 0.000042113 20 1 -0.000005514 -0.000019700 -0.000017318 21 1 0.000010850 -0.000062928 0.000038612 22 1 -0.000014343 0.000098424 -0.000025742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792927 RMS 0.000200580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843581 RMS 0.000139877 Search for a saddle point. Step number 29 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 23 24 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11525 -0.00016 0.00073 0.00157 0.00523 Eigenvalues --- 0.01481 0.01523 0.02316 0.02703 0.04045 Eigenvalues --- 0.04668 0.05088 0.05947 0.05989 0.06015 Eigenvalues --- 0.06035 0.06043 0.07979 0.08367 0.10107 Eigenvalues --- 0.10644 0.11117 0.11320 0.11385 0.12030 Eigenvalues --- 0.13129 0.13789 0.14205 0.14239 0.14580 Eigenvalues --- 0.14753 0.14857 0.16316 0.16727 0.17929 Eigenvalues --- 0.21007 0.21399 0.24791 0.25818 0.25878 Eigenvalues --- 0.26035 0.26248 0.26255 0.26758 0.26965 Eigenvalues --- 0.27653 0.27676 0.33085 0.34109 0.35678 Eigenvalues --- 0.37170 0.37477 0.40303 0.50180 0.51089 Eigenvalues --- 0.75615 0.91700 0.92526 1.33724 1.72007 Eigenvectors required to have negative eigenvalues: D4 D13 D15 D3 R5 1 -0.40931 -0.40634 -0.34280 -0.34218 0.24255 D2 D14 A5 A8 A3 1 -0.18293 -0.18098 0.17541 0.17429 0.14613 RFO step: Lambda0=1.966984409D-09 Lambda=-2.44044631D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13592679 RMS(Int)= 0.05054961 Iteration 2 RMS(Cart)= 0.08301376 RMS(Int)= 0.01189528 Iteration 3 RMS(Cart)= 0.01910165 RMS(Int)= 0.00041407 Iteration 4 RMS(Cart)= 0.00051124 RMS(Int)= 0.00003288 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00003288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07014 0.00008 0.00000 0.00232 0.00232 2.07246 R2 2.69040 0.00012 0.00000 0.00206 0.00206 2.69247 R3 2.80437 -0.00071 0.00000 -0.00846 -0.00846 2.79591 R4 2.03282 -0.00004 0.00000 -0.00091 -0.00091 2.03191 R5 2.62318 -0.00015 0.00000 -0.00008 -0.00008 2.62310 R6 2.03583 0.00000 0.00000 -0.00059 -0.00059 2.03524 R7 2.68844 0.00009 0.00000 0.00234 0.00234 2.69078 R8 2.07035 0.00015 0.00000 0.00530 0.00530 2.07565 R9 2.80799 -0.00084 0.00000 -0.01305 -0.01305 2.79494 R10 2.28833 -0.00007 0.00000 0.00043 0.00043 2.28876 R11 2.59980 -0.00011 0.00000 -0.00084 -0.00084 2.59896 R12 2.74952 -0.00002 0.00000 0.00066 0.00066 2.75018 R13 2.28466 -0.00015 0.00000 -0.00007 -0.00007 2.28458 R14 2.60349 -0.00014 0.00000 0.00060 0.00060 2.60409 R15 2.74538 0.00001 0.00000 0.00068 0.00068 2.74605 R16 2.06852 0.00000 0.00000 0.00260 0.00260 2.07112 R17 2.06917 -0.00003 0.00000 -0.00103 -0.00103 2.06815 R18 2.06946 -0.00005 0.00000 -0.00083 -0.00083 2.06864 R19 2.07043 -0.00001 0.00000 -0.00168 -0.00168 2.06875 R20 2.07218 -0.00001 0.00000 0.00004 0.00004 2.07222 R21 2.06803 -0.00001 0.00000 0.00064 0.00064 2.06867 A1 2.09420 0.00006 0.00000 -0.00086 -0.00086 2.09334 A2 1.96045 -0.00002 0.00000 0.00075 0.00075 1.96120 A3 2.17609 -0.00004 0.00000 -0.00059 -0.00059 2.17550 A4 2.19859 0.00012 0.00000 0.00483 0.00480 2.20339 A5 1.81222 -0.00002 0.00000 -0.00206 -0.00208 1.81015 A6 2.26658 -0.00011 0.00000 -0.00396 -0.00398 2.26260 A7 2.26873 0.00003 0.00000 -0.00008 -0.00009 2.26864 A8 1.80038 -0.00004 0.00000 -0.00118 -0.00119 1.79919 A9 2.20856 0.00001 0.00000 0.00055 0.00054 2.20910 A10 2.13499 -0.00005 0.00000 -0.00782 -0.00782 2.12717 A11 2.09360 0.00003 0.00000 0.00547 0.00547 2.09907 A12 1.99275 0.00002 0.00000 0.00214 0.00214 1.99490 A13 2.22328 0.00002 0.00000 -0.00022 -0.00022 2.22306 A14 1.92263 -0.00004 0.00000 0.00082 0.00082 1.92345 A15 2.13570 0.00002 0.00000 -0.00050 -0.00051 2.13519 A16 2.03698 -0.00005 0.00000 -0.00569 -0.00569 2.03129 A17 2.26709 0.00004 0.00000 0.00083 0.00083 2.26792 A18 1.88605 -0.00007 0.00000 -0.00005 -0.00006 1.88599 A19 2.13004 0.00003 0.00000 -0.00076 -0.00076 2.12927 A20 2.03972 -0.00023 0.00000 0.00159 0.00159 2.04131 A21 1.92014 0.00011 0.00000 0.02631 0.02631 1.94645 A22 1.90075 0.00008 0.00000 -0.02716 -0.02714 1.87361 A23 1.79137 -0.00020 0.00000 0.00138 0.00130 1.79266 A24 1.93583 -0.00003 0.00000 0.00068 0.00077 1.93660 A25 1.95751 0.00002 0.00000 -0.00229 -0.00239 1.95512 A26 1.95243 0.00001 0.00000 0.00093 0.00085 1.95328 A27 1.93781 0.00005 0.00000 -0.00514 -0.00514 1.93266 A28 1.87083 0.00011 0.00000 0.01393 0.01394 1.88477 A29 1.79808 -0.00017 0.00000 -0.01135 -0.01135 1.78674 A30 1.94247 -0.00005 0.00000 -0.00303 -0.00303 1.93944 A31 1.95445 0.00005 0.00000 0.00559 0.00556 1.96001 A32 1.95355 0.00001 0.00000 -0.00021 -0.00018 1.95337 D1 0.65527 -0.00002 0.00000 -0.01086 -0.01088 0.64439 D2 -2.38003 0.00003 0.00000 0.00040 0.00042 -2.37961 D3 -2.11725 0.00001 0.00000 -0.00863 -0.00865 -2.12590 D4 1.13064 0.00006 0.00000 0.00263 0.00265 1.13329 D5 0.65565 0.00001 0.00000 0.02271 0.02271 0.67835 D6 -2.42621 0.00002 0.00000 0.02095 0.02095 -2.40526 D7 -2.83050 0.00000 0.00000 0.02035 0.02035 -2.81015 D8 0.37083 0.00001 0.00000 0.01859 0.01859 0.38942 D9 -2.66739 0.00002 0.00000 0.00817 0.00819 -2.65920 D10 0.36521 0.00007 0.00000 0.00122 0.00124 0.36645 D11 0.58631 0.00005 0.00000 0.01929 0.01927 0.60558 D12 -2.66427 0.00010 0.00000 0.01234 0.01232 -2.65195 D13 1.04878 -0.00007 0.00000 -0.00089 -0.00089 1.04789 D14 -2.48504 -0.00006 0.00000 -0.00098 -0.00098 -2.48601 D15 -2.19673 -0.00002 0.00000 -0.00757 -0.00757 -2.20429 D16 0.55264 -0.00001 0.00000 -0.00765 -0.00765 0.54498 D17 0.33418 0.00006 0.00000 0.13052 0.13052 0.46470 D18 -2.81202 0.00006 0.00000 0.13463 0.13463 -2.67739 D19 3.11387 0.00005 0.00000 0.12820 0.12821 -3.04111 D20 -0.03234 0.00005 0.00000 0.13231 0.13232 0.09998 D21 -3.03947 0.00000 0.00000 0.02053 0.02053 -3.01894 D22 0.15832 0.00001 0.00000 0.01887 0.01887 0.17719 D23 -0.61742 -0.00007 0.00000 -0.15476 -0.15473 -0.77215 D24 1.50751 -0.00003 0.00000 -0.15262 -0.15260 1.35491 D25 -2.71241 -0.00005 0.00000 -0.15227 -0.15232 -2.86472 D26 -3.08252 0.00001 0.00000 0.01923 0.01923 -3.06329 D27 0.05490 0.00001 0.00000 0.02295 0.02295 0.07785 D28 -0.93290 0.00000 0.00000 0.43064 0.43081 -0.50210 D29 1.19219 0.00009 0.00000 0.43061 0.43046 1.62266 D30 -3.01927 0.00003 0.00000 0.42034 0.42033 -2.59895 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.929833 0.001800 NO RMS Displacement 0.220367 0.001200 NO Predicted change in Energy=-1.788608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306049 1.380790 0.884717 2 1 0 1.493952 1.798879 1.881031 3 6 0 1.367265 2.222900 -0.262949 4 1 0 2.056180 3.033205 -0.420867 5 6 0 0.257618 1.846296 -1.007011 6 1 0 0.090296 1.888882 -2.070083 7 6 0 -0.583816 1.226505 -0.039881 8 1 0 -0.954749 1.769889 0.839664 9 6 0 1.447729 -0.091666 0.856101 10 8 0 1.100808 -0.880279 1.707360 11 8 0 2.118884 -0.482334 -0.278981 12 6 0 -1.382448 0.035070 -0.400669 13 8 0 -1.181518 -0.807849 -1.243684 14 8 0 -2.489193 -0.001736 0.419520 15 6 0 -3.361730 -1.157305 0.297116 16 1 0 -3.332605 -1.577774 -0.714590 17 1 0 -3.033356 -1.894010 1.036834 18 1 0 -4.345274 -0.743458 0.541423 19 6 0 2.195450 -1.914797 -0.524304 20 1 0 2.444986 -2.452794 0.395878 21 1 0 1.228018 -2.242213 -0.923489 22 1 0 2.990665 -1.982270 -1.273590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096698 0.000000 3 C 1.424792 2.189177 0.000000 4 H 2.235558 2.671778 1.075238 0.000000 5 C 2.212361 3.141904 1.388083 2.233192 0.000000 6 H 3.235283 4.194002 2.237845 2.809642 1.077001 7 C 2.109567 2.886977 2.202108 3.221629 1.423901 8 H 2.294479 2.661095 2.610119 3.500086 2.210403 9 C 1.479533 2.150994 2.572151 3.430113 2.939940 10 O 2.414809 2.713413 3.685490 4.556034 3.938654 11 O 2.342249 3.203143 2.807754 3.518960 3.068690 12 C 3.269739 4.073187 3.516601 4.562168 2.517539 13 O 3.938048 4.870012 4.079654 5.090522 3.028467 14 O 4.065913 4.609086 4.504113 5.529696 3.604883 15 C 5.345593 5.901310 5.839764 6.886917 4.880783 16 H 5.729572 6.436978 6.061178 7.098338 4.969856 17 H 5.438555 5.903101 6.164725 7.232268 5.384950 18 H 6.047125 6.508039 6.486862 7.494517 5.503733 19 C 3.692867 4.479857 4.227852 4.951042 4.258405 20 H 4.028959 4.602919 4.843310 5.560075 5.023430 21 H 4.049919 4.926101 4.515853 5.363629 4.202922 22 H 4.336634 5.146734 4.619554 5.172561 4.711531 6 7 8 9 10 6 H 0.000000 7 C 2.239396 0.000000 8 H 3.094011 1.098388 0.000000 9 C 3.785201 2.582157 3.039335 0.000000 10 O 4.791499 3.213930 3.464333 1.211160 0.000000 11 O 3.598039 3.206539 3.971284 1.375312 2.267243 12 C 2.896988 1.479019 2.175074 3.099263 3.383520 13 O 3.093995 2.438234 3.322122 3.440197 3.731343 14 O 4.052941 2.313025 2.381111 3.962076 3.913883 15 C 5.176811 3.675993 3.828365 4.957716 4.688260 16 H 5.056809 3.984351 4.390529 5.246636 5.099754 17 H 5.806927 4.110617 4.217064 4.833346 4.309126 18 H 5.781302 4.285700 4.231018 5.838042 5.571170 19 C 4.614009 4.222175 5.035978 2.405911 2.692358 20 H 5.520478 4.785474 5.439319 2.604084 2.449408 21 H 4.435655 4.011920 4.895930 2.800011 2.965200 22 H 4.902281 4.959354 5.840448 3.238922 3.697568 11 12 13 14 15 11 O 0.000000 12 C 3.541446 0.000000 13 O 3.453877 1.208950 0.000000 14 O 4.685431 1.378024 2.264085 0.000000 15 C 5.551992 2.413757 2.692491 1.453150 0.000000 16 H 5.577498 2.550084 2.345187 2.116942 1.095989 17 H 5.501797 2.917749 3.132061 2.063465 1.094415 18 H 6.521241 3.204993 3.633194 2.002510 1.094675 19 C 1.455333 4.076594 3.625845 5.147474 5.668401 20 H 2.108196 4.633918 4.306453 5.509480 5.950293 21 H 2.075140 3.503411 2.822372 4.543244 4.871620 22 H 1.999764 4.894463 4.334429 6.067783 6.595499 16 17 18 19 20 16 H 0.000000 17 H 1.804727 0.000000 18 H 1.816356 1.813927 0.000000 19 C 5.541587 5.456921 6.729701 0.000000 20 H 5.948055 5.543941 7.003616 1.094734 0.000000 21 H 4.613502 4.703553 5.954310 1.096574 1.807231 22 H 6.360806 6.452494 7.657998 1.094692 1.818319 21 22 21 H 0.000000 22 H 1.815783 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483772 1.105993 0.891905 2 1 0 1.760239 1.417163 1.906541 3 6 0 1.626180 2.016472 -0.194733 4 1 0 2.416794 2.733710 -0.323713 5 6 0 0.451468 1.854149 -0.916174 6 1 0 0.258011 2.000148 -1.965550 7 6 0 -0.437503 1.284511 0.039198 8 1 0 -0.700139 1.805339 0.969906 9 6 0 1.416037 -0.365449 0.753028 10 8 0 0.988985 -1.161162 1.560107 11 8 0 1.989088 -0.757414 -0.434178 12 6 0 -1.406800 0.245487 -0.371152 13 8 0 -1.353342 -0.550482 -1.279522 14 8 0 -2.481027 0.299317 0.490294 15 6 0 -3.510819 -0.712238 0.323174 16 1 0 -3.573351 -1.054507 -0.716121 17 1 0 -3.265885 -1.541299 0.994300 18 1 0 -4.418119 -0.186548 0.637453 19 6 0 1.855637 -2.163899 -0.783443 20 1 0 2.056244 -2.799592 0.084943 21 1 0 0.839558 -2.323491 -1.163691 22 1 0 2.609185 -2.283153 -1.568486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3008777 0.7274604 0.6040235 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6849297544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 0.018416 0.004362 -0.011496 Ang= 2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150443430067 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9962 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 -0.000115923 0.002850372 0.000127574 2 1 -0.000151049 0.000020699 -0.000340752 3 6 -0.000640950 0.000120882 0.000158774 4 1 0.000453363 -0.000201858 0.000066413 5 6 0.000050418 -0.000641340 0.000164707 6 1 -0.000154853 0.000313804 0.000045580 7 6 0.002544146 0.003936922 0.001433563 8 1 -0.000140549 -0.000348782 -0.000726008 9 6 0.000188667 -0.002235202 0.000135685 10 8 -0.000024036 -0.000128644 0.000139444 11 8 -0.000329180 -0.000375411 -0.000128119 12 6 -0.001756013 -0.001970375 -0.000456059 13 8 0.000384894 -0.000651994 -0.000630255 14 8 0.000831459 -0.001324923 -0.000382691 15 6 -0.001345588 0.000946346 0.000774757 16 1 0.000174811 0.000371925 -0.000149698 17 1 0.000374873 0.000056176 0.000106911 18 1 -0.000770737 -0.000773024 -0.000080769 19 6 0.000498057 0.000089127 -0.000283930 20 1 0.000100152 0.000083332 0.000063420 21 1 -0.000183998 0.000262013 -0.000084838 22 1 0.000012036 -0.000400044 0.000046293 ------------------------------------------------------------------- Cartesian Forces: Max 0.003936922 RMS 0.000919707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004032130 RMS 0.000675994 Search for a saddle point. Step number 30 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 23 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11522 0.00023 0.00064 0.00097 0.00523 Eigenvalues --- 0.01466 0.01523 0.02309 0.02709 0.04046 Eigenvalues --- 0.04668 0.05088 0.05948 0.05989 0.06016 Eigenvalues --- 0.06036 0.06043 0.07985 0.08388 0.10129 Eigenvalues --- 0.10653 0.11127 0.11323 0.11387 0.12031 Eigenvalues --- 0.13132 0.13790 0.14209 0.14254 0.14584 Eigenvalues --- 0.14763 0.14834 0.16318 0.16730 0.17941 Eigenvalues --- 0.21013 0.21400 0.24794 0.25819 0.25877 Eigenvalues --- 0.26035 0.26249 0.26257 0.26758 0.26965 Eigenvalues --- 0.27654 0.27675 0.33093 0.34185 0.35680 Eigenvalues --- 0.37170 0.37493 0.40304 0.50193 0.51090 Eigenvalues --- 0.75583 0.91700 0.92535 1.33713 1.72007 Eigenvectors required to have negative eigenvalues: D4 D13 D15 D3 R5 1 -0.40928 -0.40644 -0.34242 -0.34150 0.24260 D2 D14 A5 A8 A3 1 -0.18305 -0.18154 0.17579 0.17450 0.14637 RFO step: Lambda0=1.124152148D-06 Lambda=-2.73154426D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08925465 RMS(Int)= 0.00820833 Iteration 2 RMS(Cart)= 0.00952714 RMS(Int)= 0.00006525 Iteration 3 RMS(Cart)= 0.00010585 RMS(Int)= 0.00000784 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07246 -0.00033 0.00000 -0.00226 -0.00226 2.07020 R2 2.69247 -0.00036 0.00000 -0.00165 -0.00165 2.69082 R3 2.79591 0.00272 0.00000 0.00794 0.00794 2.80385 R4 2.03191 0.00013 0.00000 0.00078 0.00078 2.03269 R5 2.62310 -0.00018 0.00000 0.00014 0.00014 2.62324 R6 2.03524 -0.00001 0.00000 0.00036 0.00036 2.03560 R7 2.69078 -0.00036 0.00000 -0.00197 -0.00197 2.68881 R8 2.07565 -0.00071 0.00000 -0.00520 -0.00520 2.07045 R9 2.79494 0.00403 0.00000 0.01365 0.01365 2.80859 R10 2.28876 0.00019 0.00000 -0.00036 -0.00036 2.28840 R11 2.59896 0.00046 0.00000 0.00039 0.00039 2.59936 R12 2.75018 0.00003 0.00000 -0.00038 -0.00038 2.74980 R13 2.28458 0.00096 0.00000 0.00014 0.00014 2.28473 R14 2.60409 0.00077 0.00000 -0.00119 -0.00119 2.60290 R15 2.74605 0.00041 0.00000 -0.00053 -0.00053 2.74552 R16 2.07112 0.00000 0.00000 -0.00050 -0.00050 2.07062 R17 2.06815 0.00015 0.00000 0.00099 0.00099 2.06914 R18 2.06864 0.00038 0.00000 0.00019 0.00019 2.06882 R19 2.06875 0.00004 0.00000 0.00105 0.00105 2.06980 R20 2.07222 0.00011 0.00000 0.00027 0.00027 2.07250 R21 2.06867 0.00000 0.00000 -0.00049 -0.00049 2.06817 A1 2.09334 -0.00024 0.00000 0.00081 0.00081 2.09415 A2 1.96120 0.00010 0.00000 -0.00041 -0.00041 1.96079 A3 2.17550 0.00017 0.00000 0.00057 0.00057 2.17607 A4 2.20339 -0.00025 0.00000 -0.00330 -0.00331 2.20009 A5 1.81015 -0.00016 0.00000 0.00193 0.00192 1.81207 A6 2.26260 0.00042 0.00000 0.00220 0.00220 2.26480 A7 2.26864 0.00008 0.00000 0.00085 0.00084 2.26949 A8 1.79919 -0.00016 0.00000 0.00074 0.00073 1.79993 A9 2.20910 0.00007 0.00000 -0.00092 -0.00092 2.20817 A10 2.12717 0.00028 0.00000 0.00798 0.00798 2.13516 A11 2.09907 -0.00019 0.00000 -0.00553 -0.00553 2.09354 A12 1.99490 -0.00010 0.00000 -0.00246 -0.00246 1.99243 A13 2.22306 -0.00010 0.00000 -0.00091 -0.00091 2.22215 A14 1.92345 0.00022 0.00000 0.00002 0.00002 1.92347 A15 2.13519 -0.00012 0.00000 0.00085 0.00085 2.13604 A16 2.03129 0.00022 0.00000 0.00341 0.00341 2.03471 A17 2.26792 -0.00028 0.00000 -0.00135 -0.00135 2.26657 A18 1.88599 0.00012 0.00000 -0.00104 -0.00104 1.88495 A19 2.12927 0.00015 0.00000 0.00238 0.00238 2.13165 A20 2.04131 0.00187 0.00000 0.00402 0.00402 2.04533 A21 1.94645 -0.00091 0.00000 -0.01310 -0.01309 1.93335 A22 1.87361 -0.00065 0.00000 0.00698 0.00697 1.88058 A23 1.79266 0.00190 0.00000 0.00692 0.00691 1.79958 A24 1.93660 0.00019 0.00000 0.00049 0.00050 1.93710 A25 1.95512 -0.00033 0.00000 -0.00089 -0.00089 1.95423 A26 1.95328 -0.00014 0.00000 -0.00002 -0.00005 1.95323 A27 1.93266 -0.00019 0.00000 0.00224 0.00223 1.93490 A28 1.88477 -0.00053 0.00000 -0.00909 -0.00909 1.87568 A29 1.78674 0.00072 0.00000 0.00806 0.00806 1.79480 A30 1.93944 0.00021 0.00000 0.00227 0.00227 1.94171 A31 1.96001 -0.00018 0.00000 -0.00364 -0.00365 1.95636 A32 1.95337 -0.00003 0.00000 0.00025 0.00027 1.95363 D1 0.64439 0.00010 0.00000 0.00721 0.00720 0.65158 D2 -2.37961 -0.00004 0.00000 -0.00001 0.00000 -2.37961 D3 -2.12590 0.00000 0.00000 0.00402 0.00402 -2.12188 D4 1.13329 -0.00014 0.00000 -0.00319 -0.00318 1.13011 D5 0.67835 -0.00004 0.00000 -0.01742 -0.01742 0.66093 D6 -2.40526 -0.00010 0.00000 -0.01670 -0.01670 -2.42196 D7 -2.81015 -0.00002 0.00000 -0.01423 -0.01424 -2.82439 D8 0.38942 -0.00008 0.00000 -0.01351 -0.01351 0.37591 D9 -2.65920 -0.00010 0.00000 -0.00792 -0.00791 -2.66711 D10 0.36645 -0.00021 0.00000 -0.00179 -0.00178 0.36467 D11 0.60558 -0.00019 0.00000 -0.01495 -0.01496 0.59062 D12 -2.65195 -0.00029 0.00000 -0.00883 -0.00883 -2.66078 D13 1.04789 0.00027 0.00000 0.00157 0.00157 1.04946 D14 -2.48601 0.00019 0.00000 0.00095 0.00095 -2.48507 D15 -2.20429 0.00017 0.00000 0.00756 0.00756 -2.19673 D16 0.54498 0.00009 0.00000 0.00694 0.00694 0.55192 D17 0.46470 -0.00007 0.00000 -0.06351 -0.06351 0.40119 D18 -2.67739 -0.00019 0.00000 -0.06716 -0.06716 -2.74455 D19 -3.04111 -0.00006 0.00000 -0.06176 -0.06176 -3.10287 D20 0.09998 -0.00018 0.00000 -0.06541 -0.06540 0.03458 D21 -3.01894 0.00005 0.00000 -0.00951 -0.00951 -3.02844 D22 0.17719 -0.00001 0.00000 -0.00876 -0.00876 0.16843 D23 -0.77215 0.00014 0.00000 0.08636 0.08637 -0.68578 D24 1.35491 -0.00006 0.00000 0.08466 0.08468 1.43958 D25 -2.86472 0.00003 0.00000 0.08502 0.08500 -2.77972 D26 -3.06329 -0.00030 0.00000 -0.02032 -0.02032 -3.08361 D27 0.07785 -0.00040 0.00000 -0.02362 -0.02362 0.05422 D28 -0.50210 0.00018 0.00000 -0.15230 -0.15230 -0.65439 D29 1.62266 -0.00056 0.00000 -0.15511 -0.15514 1.46752 D30 -2.59895 -0.00010 0.00000 -0.14889 -0.14886 -2.74780 Item Value Threshold Converged? Maximum Force 0.004032 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.403848 0.001800 NO RMS Displacement 0.092893 0.001200 NO Predicted change in Energy=-1.512346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303080 1.396577 0.881776 2 1 0 1.486598 1.821439 1.874720 3 6 0 1.375969 2.227381 -0.272347 4 1 0 2.075918 3.028240 -0.432733 5 6 0 0.269635 1.851657 -1.021908 6 1 0 0.107386 1.892420 -2.086029 7 6 0 -0.582034 1.242938 -0.058243 8 1 0 -0.961386 1.785717 0.814628 9 6 0 1.433511 -0.081346 0.867693 10 8 0 1.088512 -0.857074 1.731216 11 8 0 2.091495 -0.489428 -0.269224 12 6 0 -1.384165 0.047260 -0.426823 13 8 0 -1.205657 -0.765374 -1.304038 14 8 0 -2.453328 -0.031147 0.438024 15 6 0 -3.334488 -1.178262 0.301974 16 1 0 -3.465374 -1.444829 -0.752740 17 1 0 -2.892296 -2.007366 0.864068 18 1 0 -4.268010 -0.829381 0.755130 19 6 0 2.167955 -1.924488 -0.497617 20 1 0 2.342615 -2.460164 0.441642 21 1 0 1.224317 -2.234587 -0.962562 22 1 0 3.012957 -2.016251 -1.187058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095502 0.000000 3 C 1.423920 2.187904 0.000000 4 H 2.233279 2.669833 1.075652 0.000000 5 C 2.213395 3.142032 1.388159 2.234755 0.000000 6 H 3.237809 4.194615 2.238514 2.810443 1.077191 7 C 2.112083 2.889680 2.201987 3.223702 1.422859 8 H 2.298639 2.667901 2.615302 3.510696 2.211927 9 C 1.483735 2.153489 2.575505 3.431228 2.943077 10 O 2.417961 2.711734 3.689277 4.555581 3.948098 11 O 2.345936 3.209751 2.809455 3.521500 3.060455 12 C 3.279386 4.084861 3.520672 4.567105 2.518934 13 O 3.968070 4.903503 4.084821 5.091111 3.017439 14 O 4.043008 4.584669 4.502121 5.534631 3.618132 15 C 5.336011 5.891911 5.840947 6.892528 4.891092 16 H 5.786483 6.487995 6.095450 7.128581 4.988944 17 H 5.402621 5.903886 6.119036 7.191812 5.333551 18 H 6.000664 6.433960 6.500308 7.519154 5.562018 19 C 3.698677 4.486000 4.232731 4.954008 4.258847 20 H 4.018558 4.595498 4.839139 5.564013 5.003102 21 H 4.073468 4.956845 4.517584 5.357546 4.196705 22 H 4.341792 5.141218 4.639488 5.185937 4.744872 6 7 8 9 10 6 H 0.000000 7 C 2.238089 0.000000 8 H 3.093133 1.095637 0.000000 9 C 3.791944 2.583314 3.037149 0.000000 10 O 4.805589 3.225359 3.467933 1.210971 0.000000 11 O 3.593142 3.192704 3.958674 1.375520 2.267797 12 C 2.895222 1.486240 2.177654 3.103484 3.404275 13 O 3.065855 2.444223 3.325128 3.485616 3.805836 14 O 4.077771 2.317610 2.380907 3.910838 3.859939 15 C 5.194049 3.683472 3.831397 4.925148 4.659273 16 H 5.067496 4.002508 4.377560 5.337037 5.220477 17 H 5.736680 4.092974 4.256564 4.735205 4.233432 18 H 5.884257 4.306100 4.216164 5.751484 5.444799 19 C 4.619284 4.217591 5.027960 2.408454 2.696714 20 H 5.507300 4.745147 5.392870 2.582008 2.409496 21 H 4.420622 4.021676 4.909027 2.833733 3.028601 22 H 4.952596 4.982018 5.852958 3.234271 3.682866 11 12 13 14 15 11 O 0.000000 12 C 3.520382 0.000000 13 O 3.466728 1.209026 0.000000 14 O 4.622298 1.377395 2.265072 0.000000 15 C 5.499278 2.415949 2.698457 1.452868 0.000000 16 H 5.659097 2.581469 2.423202 2.107286 1.095723 17 H 5.331666 2.856981 3.014626 2.068730 1.094941 18 H 6.450440 3.237603 3.690836 2.007686 1.094775 19 C 1.455131 4.063294 3.657201 5.080986 5.610087 20 H 2.110022 4.574964 4.302319 5.375984 5.821708 21 H 2.068405 3.506854 2.860064 4.510195 4.847430 22 H 2.005667 4.916373 4.401714 6.038361 6.573394 16 17 18 19 20 16 H 0.000000 17 H 1.805251 0.000000 18 H 1.815674 1.814416 0.000000 19 C 5.659467 5.240915 6.647577 0.000000 20 H 6.015829 5.271410 6.816017 1.095291 0.000000 21 H 4.760351 4.509402 5.923742 1.096718 1.809217 22 H 6.517970 6.251337 7.628449 1.094431 1.816337 21 22 21 H 0.000000 22 H 1.815848 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505882 1.080979 0.901253 2 1 0 1.790309 1.377559 1.916765 3 6 0 1.662714 1.996697 -0.177826 4 1 0 2.471540 2.694582 -0.303456 5 6 0 0.484044 1.864393 -0.899088 6 1 0 0.289944 2.029547 -1.945697 7 6 0 -0.414482 1.302478 0.050349 8 1 0 -0.672044 1.811193 0.985919 9 6 0 1.405523 -0.391707 0.750940 10 8 0 0.977586 -1.184783 1.559859 11 8 0 1.949016 -0.784854 -0.449938 12 6 0 -1.405251 0.281461 -0.379549 13 8 0 -1.387873 -0.462162 -1.332685 14 8 0 -2.440207 0.283498 0.529339 15 6 0 -3.492696 -0.699817 0.339114 16 1 0 -3.703014 -0.842708 -0.726699 17 1 0 -3.163135 -1.635433 0.802696 18 1 0 -4.343215 -0.258793 0.868875 19 6 0 1.793903 -2.186971 -0.806892 20 1 0 1.918987 -2.829216 0.071479 21 1 0 0.796763 -2.306100 -1.247698 22 1 0 2.587869 -2.339304 -1.544585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2859762 0.7317147 0.6088555 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6799368835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.007921 -0.002687 0.006964 Ang= -1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150573035103 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9962 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 0.000047594 -0.000424273 -0.000212660 2 1 0.000020883 0.000015588 0.000052536 3 6 -0.000155604 0.000036554 0.000000175 4 1 0.000039012 -0.000045769 0.000015034 5 6 -0.000004854 -0.000082493 0.000165269 6 1 0.000076553 0.000029749 0.000008064 7 6 -0.000384933 -0.000723115 -0.000311812 8 1 -0.000053348 0.000125045 0.000062309 9 6 -0.000011459 0.000365460 -0.000049315 10 8 -0.000014912 -0.000003256 -0.000010382 11 8 0.000045855 0.000109994 0.000038502 12 6 0.000442121 0.000313133 0.000260994 13 8 -0.000105392 0.000120779 0.000033946 14 8 -0.000139120 0.000357746 0.000007875 15 6 0.000220698 -0.000203340 -0.000168701 16 1 -0.000024732 -0.000050244 0.000020819 17 1 -0.000063154 -0.000038571 -0.000023968 18 1 0.000132882 0.000114793 0.000067112 19 6 -0.000017637 -0.000039311 0.000071827 20 1 0.000011822 -0.000025994 -0.000014256 21 1 -0.000027859 0.000004249 -0.000028756 22 1 -0.000034414 0.000043276 0.000015388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723115 RMS 0.000172170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793367 RMS 0.000129895 Search for a saddle point. Step number 31 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 21 22 23 24 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11517 0.00004 0.00075 0.00085 0.00522 Eigenvalues --- 0.01487 0.01532 0.02294 0.02720 0.04045 Eigenvalues --- 0.04667 0.05088 0.05945 0.05989 0.06019 Eigenvalues --- 0.06036 0.06044 0.07982 0.08400 0.10155 Eigenvalues --- 0.10652 0.11129 0.11326 0.11388 0.12032 Eigenvalues --- 0.13136 0.13790 0.14214 0.14264 0.14586 Eigenvalues --- 0.14763 0.14857 0.16338 0.16738 0.17950 Eigenvalues --- 0.21031 0.21402 0.24799 0.25819 0.25882 Eigenvalues --- 0.26036 0.26249 0.26259 0.26759 0.26965 Eigenvalues --- 0.27654 0.27675 0.33109 0.34228 0.35680 Eigenvalues --- 0.37173 0.37511 0.40308 0.50221 0.51092 Eigenvalues --- 0.75554 0.91700 0.92543 1.33727 1.72008 Eigenvectors required to have negative eigenvalues: D4 D13 D15 D3 R5 1 -0.40934 -0.40675 -0.34276 -0.34169 0.24259 D2 D14 A5 A8 A3 1 -0.18299 -0.18122 0.17556 0.17433 0.14614 RFO step: Lambda0=1.058738796D-08 Lambda=-6.25021085D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09320532 RMS(Int)= 0.03068680 Iteration 2 RMS(Cart)= 0.05817281 RMS(Int)= 0.00414986 Iteration 3 RMS(Cart)= 0.00426363 RMS(Int)= 0.00003443 Iteration 4 RMS(Cart)= 0.00001367 RMS(Int)= 0.00003291 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07020 0.00006 0.00000 0.00165 0.00165 2.07185 R2 2.69082 -0.00014 0.00000 -0.00005 -0.00005 2.69077 R3 2.80385 -0.00046 0.00000 -0.00628 -0.00628 2.79758 R4 2.03269 -0.00001 0.00000 -0.00015 -0.00015 2.03254 R5 2.62324 -0.00013 0.00000 -0.00093 -0.00093 2.62231 R6 2.03560 -0.00002 0.00000 -0.00030 -0.00030 2.03530 R7 2.68881 -0.00006 0.00000 0.00029 0.00029 2.68910 R8 2.07045 0.00013 0.00000 0.00382 0.00382 2.07427 R9 2.80859 -0.00079 0.00000 -0.01194 -0.01194 2.79665 R10 2.28840 0.00000 0.00000 0.00084 0.00084 2.28925 R11 2.59936 -0.00011 0.00000 -0.00112 -0.00112 2.59824 R12 2.74980 0.00001 0.00000 0.00077 0.00077 2.75057 R13 2.28473 -0.00012 0.00000 -0.00019 -0.00019 2.28454 R14 2.60290 -0.00017 0.00000 0.00209 0.00209 2.60499 R15 2.74552 -0.00001 0.00000 0.00113 0.00113 2.74666 R16 2.07062 0.00000 0.00000 -0.00353 -0.00353 2.06709 R17 2.06914 -0.00001 0.00000 -0.00073 -0.00073 2.06841 R18 2.06882 -0.00005 0.00000 0.00108 0.00108 2.06991 R19 2.06980 0.00000 0.00000 0.00112 0.00112 2.07092 R20 2.07250 0.00003 0.00000 0.00176 0.00176 2.07426 R21 2.06817 -0.00004 0.00000 -0.00114 -0.00114 2.06703 A1 2.09415 0.00004 0.00000 -0.00129 -0.00129 2.09286 A2 1.96079 0.00003 0.00000 0.00109 0.00109 1.96188 A3 2.17607 -0.00007 0.00000 0.00145 0.00144 2.17751 A4 2.20009 0.00003 0.00000 -0.00248 -0.00249 2.19760 A5 1.81207 -0.00014 0.00000 0.00001 0.00000 1.81207 A6 2.26480 0.00012 0.00000 0.00341 0.00340 2.26820 A7 2.26949 -0.00007 0.00000 -0.00477 -0.00477 2.26472 A8 1.79993 -0.00004 0.00000 0.00119 0.00119 1.80112 A9 2.20817 0.00011 0.00000 0.00374 0.00374 2.21192 A10 2.13516 -0.00010 0.00000 -0.00759 -0.00759 2.12756 A11 2.09354 0.00011 0.00000 0.00521 0.00522 2.09876 A12 1.99243 0.00000 0.00000 0.00269 0.00269 1.99512 A13 2.22215 0.00004 0.00000 -0.00100 -0.00101 2.22114 A14 1.92347 -0.00007 0.00000 -0.00006 -0.00006 1.92341 A15 2.13604 0.00003 0.00000 0.00122 0.00122 2.13726 A16 2.03471 -0.00007 0.00000 0.00377 0.00377 2.03848 A17 2.26657 0.00007 0.00000 0.00330 0.00330 2.26988 A18 1.88495 -0.00006 0.00000 0.00171 0.00171 1.88666 A19 2.13165 -0.00002 0.00000 -0.00501 -0.00501 2.12664 A20 2.04533 -0.00035 0.00000 -0.01348 -0.01348 2.03185 A21 1.93335 0.00013 0.00000 -0.01447 -0.01450 1.91886 A22 1.88058 0.00014 0.00000 0.03054 0.03059 1.91117 A23 1.79958 -0.00031 0.00000 -0.01813 -0.01816 1.78142 A24 1.93710 -0.00004 0.00000 -0.00360 -0.00356 1.93354 A25 1.95423 0.00008 0.00000 0.00763 0.00751 1.96173 A26 1.95323 0.00000 0.00000 -0.00213 -0.00205 1.95118 A27 1.93490 0.00007 0.00000 0.01045 0.01044 1.94534 A28 1.87568 -0.00002 0.00000 -0.01722 -0.01721 1.85847 A29 1.79480 -0.00008 0.00000 0.00605 0.00603 1.80083 A30 1.94171 0.00001 0.00000 0.00141 0.00144 1.94315 A31 1.95636 0.00001 0.00000 -0.00272 -0.00275 1.95361 A32 1.95363 0.00000 0.00000 0.00191 0.00191 1.95555 D1 0.65158 0.00003 0.00000 0.00973 0.00972 0.66131 D2 -2.37961 -0.00005 0.00000 0.00109 0.00110 -2.37850 D3 -2.12188 0.00001 0.00000 0.00527 0.00526 -2.11662 D4 1.13011 -0.00006 0.00000 -0.00337 -0.00336 1.12675 D5 0.66093 0.00002 0.00000 -0.01224 -0.01225 0.64869 D6 -2.42196 -0.00001 0.00000 -0.01530 -0.01530 -2.43726 D7 -2.82439 0.00004 0.00000 -0.00853 -0.00853 -2.83291 D8 0.37591 0.00001 0.00000 -0.01158 -0.01158 0.36432 D9 -2.66711 0.00006 0.00000 -0.00050 -0.00048 -2.66760 D10 0.36467 0.00005 0.00000 0.00150 0.00150 0.36618 D11 0.59062 -0.00001 0.00000 -0.00905 -0.00905 0.58156 D12 -2.66078 -0.00002 0.00000 -0.00705 -0.00707 -2.66785 D13 1.04946 0.00003 0.00000 -0.00007 -0.00007 1.04939 D14 -2.48507 0.00005 0.00000 0.00153 0.00152 -2.48355 D15 -2.19673 0.00001 0.00000 0.00111 0.00112 -2.19561 D16 0.55192 0.00003 0.00000 0.00271 0.00271 0.55463 D17 0.40119 -0.00004 0.00000 0.03368 0.03367 0.43486 D18 -2.74455 -0.00002 0.00000 0.03493 0.03493 -2.70962 D19 -3.10287 -0.00004 0.00000 0.03286 0.03286 -3.07001 D20 0.03458 -0.00002 0.00000 0.03411 0.03412 0.06870 D21 -3.02844 0.00007 0.00000 0.02484 0.02484 -3.00360 D22 0.16843 0.00004 0.00000 0.02204 0.02204 0.19047 D23 -0.68578 -0.00002 0.00000 0.19280 0.19285 -0.49293 D24 1.43958 0.00002 0.00000 0.18980 0.18978 1.62937 D25 -2.77972 -0.00002 0.00000 0.18749 0.18745 -2.59227 D26 -3.08361 0.00009 0.00000 0.01436 0.01437 -3.06925 D27 0.05422 0.00011 0.00000 0.01552 0.01552 0.06974 D28 -0.65439 -0.00008 0.00000 -0.35747 -0.35732 -1.01171 D29 1.46752 0.00004 0.00000 -0.35110 -0.35106 1.11645 D30 -2.74780 -0.00006 0.00000 -0.34902 -0.34920 -3.09700 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.541256 0.001800 NO RMS Displacement 0.135828 0.001200 NO Predicted change in Energy=-4.653772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303257 1.411262 0.875450 2 1 0 1.479662 1.851593 1.863897 3 6 0 1.373985 2.228151 -0.288667 4 1 0 2.074482 3.026703 -0.457414 5 6 0 0.273338 1.835187 -1.036846 6 1 0 0.118941 1.863899 -2.102369 7 6 0 -0.579255 1.233731 -0.069219 8 1 0 -0.962808 1.793317 0.793685 9 6 0 1.439869 -0.062821 0.881803 10 8 0 1.103818 -0.826797 1.759836 11 8 0 2.088014 -0.484524 -0.255078 12 6 0 -1.370228 0.032133 -0.416630 13 8 0 -1.171595 -0.813759 -1.257176 14 8 0 -2.467149 -0.014218 0.416962 15 6 0 -3.324704 -1.181176 0.292947 16 1 0 -3.695438 -1.264417 -0.732795 17 1 0 -2.765127 -2.077763 0.577647 18 1 0 -4.122998 -0.955785 1.008287 19 6 0 2.143605 -1.920841 -0.484189 20 1 0 2.116821 -2.478583 0.458765 21 1 0 1.283190 -2.168448 -1.119183 22 1 0 3.093531 -2.052915 -1.010170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096375 0.000000 3 C 1.423895 2.187806 0.000000 4 H 2.231807 2.668928 1.075573 0.000000 5 C 2.212989 3.141623 1.387665 2.235972 0.000000 6 H 3.236493 4.193206 2.235471 2.807514 1.077034 7 C 2.113709 2.890991 2.202765 3.226106 1.423013 8 H 2.299501 2.667285 2.611737 3.508792 2.209220 9 C 1.480413 2.151993 2.573498 3.426571 2.940143 10 O 2.414710 2.706633 3.688097 4.550588 3.949340 11 O 2.342635 3.212100 2.805275 3.517078 3.047174 12 C 3.273987 4.078371 3.517040 4.564552 2.517336 13 O 3.952683 4.886140 4.083038 5.091737 3.025441 14 O 4.056866 4.599151 4.503381 5.535173 3.611665 15 C 5.336484 5.894701 5.834334 6.886254 4.879826 16 H 5.893442 6.575255 6.172060 7.195937 5.044916 17 H 5.367842 5.925581 6.035200 7.109763 5.210570 18 H 5.921554 6.324811 6.483545 7.511141 5.594628 19 C 3.695634 4.492838 4.224296 4.948099 4.232148 20 H 3.995799 4.596824 4.823256 5.581160 4.923809 21 H 4.097961 5.009800 4.475274 5.296571 4.129851 22 H 4.331416 5.109796 4.669575 5.210232 4.803284 6 7 8 9 10 6 H 0.000000 7 C 2.240153 0.000000 8 H 3.092296 1.097659 0.000000 9 C 3.789773 2.581153 3.037412 0.000000 10 O 4.808997 3.228615 3.474103 1.211417 0.000000 11 O 3.578383 3.178249 3.949175 1.374927 2.268407 12 C 2.900811 1.479922 2.175459 3.097029 3.405242 13 O 3.090256 2.440148 3.323623 3.458162 3.778893 14 O 4.069670 2.314713 2.381627 3.934873 3.900692 15 C 5.183503 3.674293 3.831044 4.929363 4.678585 16 H 5.119724 4.048663 4.375745 5.515626 5.425641 17 H 5.571089 4.020257 4.275545 4.672739 4.234527 18 H 5.968320 4.302687 4.194093 5.635501 5.282146 19 C 4.587158 4.187778 5.007768 2.411103 2.704393 20 H 5.422922 4.618318 5.276876 2.544235 2.333958 21 H 4.310678 4.018201 4.939550 2.908979 3.181344 22 H 5.038106 5.017647 5.873780 3.205407 3.624259 11 12 13 14 15 11 O 0.000000 12 C 3.500353 0.000000 13 O 3.426025 1.208928 0.000000 14 O 4.628427 1.378499 2.262844 0.000000 15 C 5.484813 2.407404 2.678387 1.453468 0.000000 16 H 5.855319 2.680970 2.616840 2.096099 1.093855 17 H 5.175405 2.717718 2.739275 2.091131 1.094555 18 H 6.355694 3.253324 3.723342 1.994505 1.095347 19 C 1.455537 4.020659 3.579621 5.070142 5.572563 20 H 2.118177 4.385148 4.065682 5.204577 5.596513 21 H 2.056701 3.518063 2.807168 4.589716 4.919503 22 H 2.010244 4.962344 4.448350 6.092138 6.606949 16 17 18 19 20 16 H 0.000000 17 H 1.801185 0.000000 18 H 1.819183 1.813312 0.000000 19 C 5.881082 5.024716 6.513765 0.000000 20 H 6.056102 4.899817 6.446412 1.095882 0.000000 21 H 5.074772 4.390482 5.934943 1.097652 1.811365 22 H 6.840231 6.070062 7.573384 1.093827 1.814641 21 22 21 H 0.000000 22 H 1.817295 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516701 1.082889 0.889340 2 1 0 1.802281 1.391783 1.901796 3 6 0 1.672421 1.987243 -0.199409 4 1 0 2.486229 2.677329 -0.334891 5 6 0 0.493135 1.847969 -0.917393 6 1 0 0.302531 2.003947 -1.965889 7 6 0 -0.406215 1.298178 0.038569 8 1 0 -0.658303 1.825108 0.967898 9 6 0 1.411537 -0.387807 0.756610 10 8 0 0.991311 -1.170409 1.580306 11 8 0 1.935847 -0.794590 -0.447570 12 6 0 -1.395728 0.276433 -0.370173 13 8 0 -1.371667 -0.504705 -1.292534 14 8 0 -2.450945 0.323782 0.515568 15 6 0 -3.491423 -0.675041 0.335771 16 1 0 -3.911921 -0.598664 -0.671139 17 1 0 -3.074307 -1.672260 0.507871 18 1 0 -4.212767 -0.396503 1.111570 19 6 0 1.747444 -2.192515 -0.806597 20 1 0 1.668313 -2.827744 0.082886 21 1 0 0.833233 -2.237980 -1.412394 22 1 0 2.641123 -2.421734 -1.394179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2911233 0.7347760 0.6111170 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1267342337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003784 -0.001127 0.002994 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150439989467 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9962 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 -0.000153511 0.001842249 0.000750486 2 1 0.000074096 -0.000034755 -0.000184074 3 6 0.000543317 -0.000187841 0.000095145 4 1 -0.000181518 0.000200601 -0.000075378 5 6 0.000158677 0.000195749 -0.000400708 6 1 -0.000280674 -0.000139436 -0.000049992 7 6 0.001601011 0.002949427 0.001023194 8 1 0.000030587 -0.000371166 -0.000351189 9 6 -0.000165827 -0.001518488 0.000030949 10 8 -0.000074478 -0.000027999 -0.000021881 11 8 -0.000023972 -0.000416655 0.000094486 12 6 -0.001673510 -0.001256878 -0.000773269 13 8 0.000336178 -0.000459211 -0.000301901 14 8 0.000537533 -0.001523380 -0.000201752 15 6 -0.000855253 0.000782844 0.000918000 16 1 -0.000089466 0.000171075 -0.000147530 17 1 0.000426469 0.000177867 0.000049768 18 1 -0.000545356 -0.000461227 -0.000227696 19 6 0.000165661 0.000184781 -0.000459763 20 1 0.000071109 0.000152588 0.000036449 21 1 0.000001930 0.000013646 0.000316378 22 1 0.000096994 -0.000273790 -0.000119725 ------------------------------------------------------------------- Cartesian Forces: Max 0.002949427 RMS 0.000690073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003242372 RMS 0.000536783 Search for a saddle point. Step number 32 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 23 24 25 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11505 0.00022 0.00074 0.00111 0.00522 Eigenvalues --- 0.01453 0.01538 0.02292 0.02738 0.04045 Eigenvalues --- 0.04669 0.05087 0.05942 0.05990 0.06020 Eigenvalues --- 0.06036 0.06042 0.07980 0.08408 0.10189 Eigenvalues --- 0.10681 0.11125 0.11317 0.11382 0.12030 Eigenvalues --- 0.13138 0.13789 0.14207 0.14259 0.14595 Eigenvalues --- 0.14756 0.14849 0.16342 0.16746 0.17958 Eigenvalues --- 0.21039 0.21402 0.24806 0.25818 0.25878 Eigenvalues --- 0.26036 0.26248 0.26258 0.26759 0.26965 Eigenvalues --- 0.27653 0.27675 0.33110 0.34367 0.35676 Eigenvalues --- 0.37172 0.37559 0.40308 0.50237 0.51093 Eigenvalues --- 0.75565 0.91700 0.92554 1.33731 1.72009 Eigenvectors required to have negative eigenvalues: D4 D13 D15 D3 R5 1 -0.40957 -0.40635 -0.34229 -0.34187 0.24265 D2 D14 A5 A8 A3 1 -0.18311 -0.18127 0.17530 0.17417 0.14568 RFO step: Lambda0=6.197911791D-07 Lambda=-2.65470185D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07210236 RMS(Int)= 0.00543767 Iteration 2 RMS(Cart)= 0.00575850 RMS(Int)= 0.00002212 Iteration 3 RMS(Cart)= 0.00002985 RMS(Int)= 0.00000941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07185 -0.00017 0.00000 -0.00074 -0.00074 2.07111 R2 2.69077 0.00041 0.00000 0.00017 0.00017 2.69094 R3 2.79758 0.00188 0.00000 0.00390 0.00390 2.80147 R4 2.03254 0.00004 0.00000 0.00003 0.00003 2.03257 R5 2.62231 0.00051 0.00000 0.00071 0.00071 2.62302 R6 2.03530 0.00009 0.00000 0.00031 0.00031 2.03561 R7 2.68910 0.00013 0.00000 -0.00006 -0.00006 2.68905 R8 2.07427 -0.00048 0.00000 -0.00244 -0.00244 2.07183 R9 2.79665 0.00324 0.00000 0.00778 0.00778 2.80443 R10 2.28925 0.00002 0.00000 -0.00082 -0.00082 2.28842 R11 2.59824 0.00036 0.00000 0.00142 0.00142 2.59965 R12 2.75057 -0.00003 0.00000 -0.00081 -0.00081 2.74976 R13 2.28454 0.00059 0.00000 0.00003 0.00003 2.28457 R14 2.60499 0.00068 0.00000 -0.00126 -0.00126 2.60372 R15 2.74666 0.00004 0.00000 -0.00105 -0.00105 2.74560 R16 2.06709 0.00016 0.00000 0.00149 0.00149 2.06858 R17 2.06841 0.00009 0.00000 0.00070 0.00070 2.06910 R18 2.06991 0.00015 0.00000 -0.00050 -0.00050 2.06940 R19 2.07092 -0.00005 0.00000 -0.00109 -0.00109 2.06983 R20 2.07426 -0.00019 0.00000 -0.00184 -0.00184 2.07242 R21 2.06703 0.00017 0.00000 0.00104 0.00104 2.06807 A1 2.09286 -0.00015 0.00000 0.00055 0.00054 2.09340 A2 1.96188 -0.00004 0.00000 -0.00152 -0.00153 1.96035 A3 2.17751 0.00018 0.00000 -0.00067 -0.00068 2.17684 A4 2.19760 -0.00009 0.00000 0.00186 0.00185 2.19945 A5 1.81207 0.00052 0.00000 -0.00034 -0.00034 1.81172 A6 2.26820 -0.00045 0.00000 -0.00231 -0.00232 2.26588 A7 2.26472 0.00017 0.00000 0.00339 0.00339 2.26811 A8 1.80112 0.00031 0.00000 -0.00098 -0.00098 1.80014 A9 2.21192 -0.00048 0.00000 -0.00278 -0.00278 2.20914 A10 2.12756 0.00037 0.00000 0.00562 0.00562 2.13318 A11 2.09876 -0.00031 0.00000 -0.00353 -0.00353 2.09523 A12 1.99512 -0.00007 0.00000 -0.00236 -0.00236 1.99276 A13 2.22114 -0.00014 0.00000 0.00204 0.00204 2.22318 A14 1.92341 0.00027 0.00000 -0.00037 -0.00037 1.92303 A15 2.13726 -0.00014 0.00000 -0.00184 -0.00184 2.13542 A16 2.03848 0.00019 0.00000 -0.00358 -0.00358 2.03490 A17 2.26988 -0.00031 0.00000 -0.00224 -0.00224 2.26764 A18 1.88666 0.00028 0.00000 -0.00077 -0.00077 1.88589 A19 2.12664 0.00003 0.00000 0.00300 0.00300 2.12964 A20 2.03185 0.00162 0.00000 0.00770 0.00770 2.03955 A21 1.91886 -0.00031 0.00000 0.00259 0.00258 1.92144 A22 1.91117 -0.00081 0.00000 -0.01108 -0.01107 1.90010 A23 1.78142 0.00128 0.00000 0.00951 0.00952 1.79093 A24 1.93354 0.00020 0.00000 0.00223 0.00222 1.93577 A25 1.96173 -0.00037 0.00000 -0.00446 -0.00447 1.95726 A26 1.95118 0.00004 0.00000 0.00132 0.00133 1.95252 A27 1.94534 -0.00036 0.00000 -0.00959 -0.00959 1.93575 A28 1.85847 -0.00003 0.00000 0.01646 0.01647 1.87494 A29 1.80083 0.00051 0.00000 -0.00576 -0.00577 1.79506 A30 1.94315 -0.00005 0.00000 -0.00145 -0.00143 1.94172 A31 1.95361 -0.00008 0.00000 0.00249 0.00246 1.95607 A32 1.95555 0.00004 0.00000 -0.00197 -0.00197 1.95358 D1 0.66131 -0.00017 0.00000 -0.00964 -0.00965 0.65166 D2 -2.37850 0.00003 0.00000 -0.00200 -0.00200 -2.38050 D3 -2.11662 -0.00014 0.00000 -0.00366 -0.00367 -2.12029 D4 1.12675 0.00006 0.00000 0.00397 0.00398 1.13073 D5 0.64869 -0.00003 0.00000 0.01246 0.01245 0.66114 D6 -2.43726 0.00006 0.00000 0.01606 0.01606 -2.42119 D7 -2.83291 -0.00008 0.00000 0.00724 0.00724 -2.82568 D8 0.36432 0.00001 0.00000 0.01084 0.01085 0.37517 D9 -2.66760 -0.00015 0.00000 0.00369 0.00370 -2.66389 D10 0.36618 -0.00020 0.00000 -0.00016 -0.00016 0.36602 D11 0.58156 0.00002 0.00000 0.01141 0.01141 0.59297 D12 -2.66785 -0.00002 0.00000 0.00756 0.00755 -2.66030 D13 1.04939 -0.00003 0.00000 -0.00152 -0.00152 1.04787 D14 -2.48355 -0.00011 0.00000 -0.00291 -0.00292 -2.48647 D15 -2.19561 -0.00002 0.00000 -0.00470 -0.00470 -2.20031 D16 0.55463 -0.00010 0.00000 -0.00609 -0.00609 0.54854 D17 0.43486 -0.00001 0.00000 -0.05639 -0.05639 0.37847 D18 -2.70962 -0.00019 0.00000 -0.05879 -0.05879 -2.76841 D19 -3.07001 0.00001 0.00000 -0.05593 -0.05593 -3.12594 D20 0.06870 -0.00017 0.00000 -0.05833 -0.05833 0.01037 D21 -3.00360 -0.00035 0.00000 -0.02864 -0.02864 -3.03224 D22 0.19047 -0.00027 0.00000 -0.02538 -0.02539 0.16508 D23 -0.49293 -0.00013 0.00000 -0.18071 -0.18066 -0.67360 D24 1.62937 -0.00043 0.00000 -0.17754 -0.17755 1.45182 D25 -2.59227 -0.00016 0.00000 -0.17544 -0.17548 -2.76774 D26 -3.06925 -0.00027 0.00000 -0.01599 -0.01598 -3.08523 D27 0.06974 -0.00043 0.00000 -0.01816 -0.01816 0.05158 D28 -1.01171 0.00023 0.00000 0.09425 0.09426 -0.91745 D29 1.11645 -0.00024 0.00000 0.09150 0.09152 1.20797 D30 -3.09700 0.00012 0.00000 0.09312 0.09309 -3.00391 Item Value Threshold Converged? Maximum Force 0.003242 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.390872 0.001800 NO RMS Displacement 0.072853 0.001200 NO Predicted change in Energy=-1.507439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293033 1.401822 0.877738 2 1 0 1.469365 1.834172 1.869281 3 6 0 1.378800 2.224081 -0.281686 4 1 0 2.083006 3.021325 -0.441022 5 6 0 0.278548 1.845347 -1.038434 6 1 0 0.128449 1.876666 -2.104666 7 6 0 -0.584362 1.247326 -0.077893 8 1 0 -0.968430 1.800316 0.787388 9 6 0 1.420363 -0.075175 0.876806 10 8 0 1.066823 -0.844091 1.742979 11 8 0 2.087868 -0.493287 -0.251069 12 6 0 -1.387759 0.053819 -0.441854 13 8 0 -1.218420 -0.756174 -1.323207 14 8 0 -2.447884 -0.030657 0.434169 15 6 0 -3.324800 -1.180634 0.294451 16 1 0 -3.669666 -1.266933 -0.740860 17 1 0 -2.780965 -2.079991 0.601465 18 1 0 -4.142234 -0.943116 0.983357 19 6 0 2.168035 -1.930296 -0.465354 20 1 0 2.323662 -2.458635 0.481397 21 1 0 1.233450 -2.243281 -0.946287 22 1 0 3.026330 -2.028675 -1.137152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095983 0.000000 3 C 1.423983 2.187896 0.000000 4 H 2.232929 2.668967 1.075589 0.000000 5 C 2.213054 3.142129 1.388042 2.235149 0.000000 6 H 3.236737 4.194296 2.237706 2.810382 1.077201 7 C 2.112276 2.890272 2.202178 3.223939 1.422983 8 H 2.298081 2.667299 2.613806 3.508719 2.211471 9 C 1.482475 2.152443 2.574957 3.429880 2.942837 10 O 2.417424 2.711288 3.689210 4.554550 3.948507 11 O 2.344655 3.208659 2.808523 3.519744 3.059868 12 C 3.277969 4.083401 3.519877 4.566432 2.518344 13 O 3.975990 4.911829 4.088060 5.093835 3.014949 14 O 4.030286 4.569680 4.498866 5.532586 3.622344 15 C 5.322939 5.878194 5.835055 6.887796 4.890527 16 H 5.862635 6.545176 6.155081 7.181385 5.036192 17 H 5.366265 5.915516 6.050506 7.125195 5.240053 18 H 5.920474 6.323625 6.489475 7.516598 5.604148 19 C 3.697639 4.484404 4.232667 4.952411 4.260759 20 H 4.015272 4.591757 4.837653 5.562259 5.001663 21 H 4.076444 4.960716 4.518865 5.356595 4.199668 22 H 4.339632 5.136571 4.640270 5.184299 4.750590 6 7 8 9 10 6 H 0.000000 7 C 2.238745 0.000000 8 H 3.094018 1.096365 0.000000 9 C 3.790501 2.584449 3.038386 0.000000 10 O 4.804939 3.227384 3.471066 1.210982 0.000000 11 O 3.590518 3.193827 3.959793 1.375676 2.267559 12 C 2.895963 1.484039 2.176494 3.105005 3.406569 13 O 3.058853 2.442713 3.324567 3.502427 3.825122 14 O 4.089138 2.316929 2.380338 3.893744 3.837685 15 C 5.198824 3.680167 3.831649 4.906908 4.636577 16 H 5.115453 4.034864 4.363512 5.472250 5.364940 17 H 5.607403 4.044456 4.286797 4.663288 4.199520 18 H 5.977105 4.310770 4.199745 5.630911 5.265084 19 C 4.619547 4.221741 5.032320 2.408710 2.696153 20 H 5.504681 4.743791 5.391675 2.579376 2.403744 21 H 4.420049 4.030246 4.919815 2.838889 3.036058 22 H 4.958375 4.989119 5.858595 3.232851 3.679411 11 12 13 14 15 11 O 0.000000 12 C 3.523593 0.000000 13 O 3.485703 1.208944 0.000000 14 O 4.610490 1.377831 2.264139 0.000000 15 C 5.483339 2.412084 2.689576 1.452911 0.000000 16 H 5.829890 2.653468 2.570722 2.098052 1.094646 17 H 5.191336 2.753667 2.810409 2.082955 1.094923 18 H 6.367128 3.257643 3.728790 2.001252 1.095082 19 C 1.455109 4.071969 3.685451 5.071930 5.595581 20 H 2.110616 4.575966 4.324502 5.353967 5.794252 21 H 2.067810 3.521627 2.892270 4.511495 4.842138 22 H 2.005809 4.929950 4.435288 6.035574 6.565479 16 17 18 19 20 16 H 0.000000 17 H 1.803521 0.000000 18 H 1.816893 1.814216 0.000000 19 C 5.881726 5.064890 6.549258 0.000000 20 H 6.231697 5.120059 6.660073 1.095307 0.000000 21 H 5.003599 4.305546 5.857639 1.096679 1.809204 22 H 6.750827 6.062186 7.554026 1.094378 1.816125 21 22 21 H 0.000000 22 H 1.815738 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504509 1.072414 0.906434 2 1 0 1.788355 1.363186 1.924306 3 6 0 1.667370 1.993355 -0.167378 4 1 0 2.479573 2.688276 -0.286970 5 6 0 0.490141 1.868605 -0.892105 6 1 0 0.301139 2.037634 -1.939038 7 6 0 -0.413306 1.306358 0.052640 8 1 0 -0.669154 1.813577 0.990344 9 6 0 1.400273 -0.398024 0.749339 10 8 0 0.968872 -1.194494 1.553084 11 8 0 1.945564 -0.786791 -0.452327 12 6 0 -1.407520 0.293727 -0.381515 13 8 0 -1.404270 -0.432036 -1.348367 14 8 0 -2.429301 0.274930 0.542620 15 6 0 -3.479674 -0.708213 0.339899 16 1 0 -3.877867 -0.628858 -0.676661 17 1 0 -3.069761 -1.707012 0.522188 18 1 0 -4.219866 -0.426752 1.096271 19 6 0 1.791853 -2.187697 -0.814508 20 1 0 1.903837 -2.833000 0.063411 21 1 0 0.800185 -2.302657 -1.268471 22 1 0 2.594759 -2.340424 -1.542300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2830605 0.7330620 0.6101716 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7222820965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008315 0.000192 -0.002360 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150574387485 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9962 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 0.000088289 0.000504718 0.000111594 2 1 -0.000034067 -0.000010487 -0.000072191 3 6 0.000016503 -0.000066598 0.000179700 4 1 0.000012022 -0.000003296 -0.000035527 5 6 -0.000048174 -0.000179723 0.000035568 6 1 -0.000081946 0.000047178 -0.000000848 7 6 0.000247194 0.000531763 0.000071698 8 1 0.000042350 -0.000025498 -0.000074827 9 6 -0.000001817 -0.000305398 -0.000084936 10 8 -0.000027956 -0.000032207 0.000022242 11 8 0.000067682 -0.000046059 -0.000007870 12 6 -0.000206315 -0.000372410 -0.000138186 13 8 -0.000026774 -0.000048183 -0.000027815 14 8 -0.000103545 -0.000014211 0.000089428 15 6 0.000057717 -0.000016425 -0.000049632 16 1 0.000025408 -0.000028541 0.000008204 17 1 -0.000019049 0.000015821 -0.000002489 18 1 0.000028303 0.000040728 -0.000009980 19 6 -0.000063186 0.000008252 -0.000008176 20 1 0.000014660 -0.000009308 0.000014208 21 1 0.000016892 -0.000011542 -0.000006338 22 1 -0.000004190 0.000021425 -0.000013826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531763 RMS 0.000127383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504595 RMS 0.000084230 Search for a saddle point. Step number 33 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11500 0.00023 0.00054 0.00122 0.00517 Eigenvalues --- 0.01463 0.01531 0.02280 0.02748 0.04046 Eigenvalues --- 0.04669 0.05087 0.05946 0.05991 0.06021 Eigenvalues --- 0.06037 0.06043 0.07987 0.08441 0.10205 Eigenvalues --- 0.10695 0.11136 0.11322 0.11387 0.12035 Eigenvalues --- 0.13139 0.13792 0.14215 0.14270 0.14603 Eigenvalues --- 0.14764 0.14872 0.16345 0.16754 0.17962 Eigenvalues --- 0.21047 0.21405 0.24809 0.25821 0.25880 Eigenvalues --- 0.26039 0.26250 0.26260 0.26759 0.26965 Eigenvalues --- 0.27654 0.27675 0.33124 0.34423 0.35677 Eigenvalues --- 0.37175 0.37580 0.40312 0.50244 0.51095 Eigenvalues --- 0.75558 0.91702 0.92557 1.33738 1.72009 Eigenvectors required to have negative eigenvalues: D4 D13 D15 D3 R5 1 -0.40984 -0.40627 -0.34266 -0.34210 0.24269 D2 D14 A5 A8 A3 1 -0.18322 -0.18080 0.17544 0.17419 0.14611 RFO step: Lambda0=1.022330541D-08 Lambda=-1.79284205D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05487959 RMS(Int)= 0.00361152 Iteration 2 RMS(Cart)= 0.00387544 RMS(Int)= 0.00001012 Iteration 3 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07111 -0.00007 0.00000 -0.00094 -0.00094 2.07016 R2 2.69094 -0.00011 0.00000 0.00010 0.00010 2.69104 R3 2.80147 0.00037 0.00000 0.00193 0.00193 2.80340 R4 2.03257 0.00001 0.00000 0.00001 0.00001 2.03258 R5 2.62302 0.00013 0.00000 0.00039 0.00039 2.62341 R6 2.03561 0.00001 0.00000 -0.00010 -0.00010 2.03551 R7 2.68905 -0.00015 0.00000 0.00004 0.00004 2.68909 R8 2.07183 -0.00009 0.00000 -0.00083 -0.00083 2.07100 R9 2.80443 0.00050 0.00000 0.00232 0.00232 2.80675 R10 2.28842 0.00004 0.00000 -0.00002 -0.00002 2.28841 R11 2.59965 0.00004 0.00000 -0.00033 -0.00033 2.59932 R12 2.74976 -0.00001 0.00000 0.00014 0.00014 2.74989 R13 2.28457 0.00005 0.00000 0.00007 0.00007 2.28464 R14 2.60372 0.00003 0.00000 -0.00027 -0.00027 2.60346 R15 2.74560 -0.00006 0.00000 0.00016 0.00016 2.74576 R16 2.06858 -0.00001 0.00000 0.00075 0.00075 2.06933 R17 2.06910 -0.00002 0.00000 -0.00018 -0.00018 2.06893 R18 2.06940 -0.00002 0.00000 -0.00025 -0.00025 2.06915 R19 2.06983 0.00002 0.00000 -0.00019 -0.00019 2.06964 R20 2.07242 -0.00001 0.00000 0.00016 0.00016 2.07258 R21 2.06807 0.00000 0.00000 0.00011 0.00011 2.06819 A1 2.09340 0.00006 0.00000 0.00126 0.00126 2.09467 A2 1.96035 0.00010 0.00000 0.00083 0.00083 1.96118 A3 2.17684 -0.00015 0.00000 -0.00166 -0.00166 2.17517 A4 2.19945 0.00001 0.00000 0.00090 0.00090 2.20035 A5 1.81172 0.00002 0.00000 -0.00008 -0.00008 1.81164 A6 2.26588 -0.00003 0.00000 -0.00092 -0.00092 2.26496 A7 2.26811 0.00003 0.00000 0.00091 0.00091 2.26902 A8 1.80014 0.00005 0.00000 -0.00039 -0.00039 1.79975 A9 2.20914 -0.00007 0.00000 -0.00040 -0.00040 2.20874 A10 2.13318 -0.00002 0.00000 0.00072 0.00072 2.13389 A11 2.09523 -0.00002 0.00000 -0.00055 -0.00055 2.09467 A12 1.99276 0.00005 0.00000 0.00005 0.00005 1.99282 A13 2.22318 0.00000 0.00000 -0.00046 -0.00046 2.22272 A14 1.92303 0.00001 0.00000 -0.00008 -0.00008 1.92296 A15 2.13542 -0.00001 0.00000 0.00059 0.00059 2.13601 A16 2.03490 0.00005 0.00000 -0.00058 -0.00058 2.03432 A17 2.26764 0.00002 0.00000 -0.00039 -0.00039 2.26725 A18 1.88589 0.00005 0.00000 -0.00022 -0.00022 1.88567 A19 2.12964 -0.00007 0.00000 0.00061 0.00061 2.13025 A20 2.03955 -0.00015 0.00000 0.00108 0.00108 2.04063 A21 1.92144 0.00003 0.00000 0.00612 0.00612 1.92756 A22 1.90010 0.00001 0.00000 -0.00822 -0.00821 1.89189 A23 1.79093 -0.00007 0.00000 0.00231 0.00230 1.79324 A24 1.93577 -0.00002 0.00000 0.00010 0.00011 1.93588 A25 1.95726 0.00003 0.00000 -0.00055 -0.00056 1.95671 A26 1.95252 0.00002 0.00000 0.00025 0.00024 1.95276 A27 1.93575 0.00001 0.00000 -0.00068 -0.00068 1.93507 A28 1.87494 0.00003 0.00000 0.00177 0.00177 1.87671 A29 1.79506 -0.00004 0.00000 -0.00175 -0.00175 1.79330 A30 1.94172 0.00001 0.00000 0.00014 0.00014 1.94187 A31 1.95607 0.00001 0.00000 0.00072 0.00072 1.95679 A32 1.95358 -0.00001 0.00000 -0.00030 -0.00030 1.95328 D1 0.65166 0.00002 0.00000 -0.00175 -0.00175 0.64991 D2 -2.38050 -0.00002 0.00000 -0.00080 -0.00080 -2.38130 D3 -2.12029 -0.00003 0.00000 -0.00339 -0.00339 -2.12368 D4 1.13073 -0.00006 0.00000 -0.00244 -0.00244 1.12830 D5 0.66114 0.00000 0.00000 0.00379 0.00379 0.66493 D6 -2.42119 -0.00002 0.00000 0.00272 0.00272 -2.41847 D7 -2.82568 0.00004 0.00000 0.00545 0.00545 -2.82023 D8 0.37517 0.00001 0.00000 0.00438 0.00438 0.37955 D9 -2.66389 0.00000 0.00000 -0.00093 -0.00093 -2.66482 D10 0.36602 0.00002 0.00000 0.00026 0.00026 0.36628 D11 0.59297 -0.00003 0.00000 -0.00009 -0.00009 0.59288 D12 -2.66030 -0.00002 0.00000 0.00110 0.00110 -2.65920 D13 1.04787 0.00001 0.00000 0.00113 0.00113 1.04899 D14 -2.48647 0.00004 0.00000 0.00179 0.00179 -2.48468 D15 -2.20031 0.00003 0.00000 0.00238 0.00237 -2.19793 D16 0.54854 0.00007 0.00000 0.00304 0.00304 0.55158 D17 0.37847 0.00000 0.00000 0.02309 0.02309 0.40157 D18 -2.76841 0.00000 0.00000 0.02378 0.02378 -2.74463 D19 -3.12594 0.00002 0.00000 0.02386 0.02386 -3.10207 D20 0.01037 0.00001 0.00000 0.02455 0.02455 0.03492 D21 -3.03224 0.00003 0.00000 0.00873 0.00873 -3.02351 D22 0.16508 0.00001 0.00000 0.00777 0.00777 0.17285 D23 -0.67360 -0.00003 0.00000 -0.02258 -0.02258 -0.69618 D24 1.45182 0.00001 0.00000 -0.02168 -0.02168 1.43014 D25 -2.76774 -0.00001 0.00000 -0.02210 -0.02210 -2.78984 D26 -3.08523 0.00004 0.00000 0.00616 0.00616 -3.07908 D27 0.05158 0.00004 0.00000 0.00677 0.00677 0.05835 D28 -0.91745 0.00003 0.00000 0.12110 0.12111 -0.79634 D29 1.20797 0.00004 0.00000 0.11979 0.11979 1.32776 D30 -3.00391 0.00003 0.00000 0.11763 0.11762 -2.88629 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.263856 0.001800 NO RMS Displacement 0.055764 0.001200 NO Predicted change in Energy=-9.379423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298826 1.400378 0.881473 2 1 0 1.478432 1.828972 1.873508 3 6 0 1.377932 2.225925 -0.276150 4 1 0 2.078572 3.026072 -0.436695 5 6 0 0.275457 1.846268 -1.029569 6 1 0 0.119813 1.880284 -2.094869 7 6 0 -0.581853 1.243969 -0.066656 8 1 0 -0.964643 1.793522 0.800820 9 6 0 1.427342 -0.077519 0.873307 10 8 0 1.074265 -0.850492 1.736039 11 8 0 2.093788 -0.489567 -0.257208 12 6 0 -1.382466 0.046939 -0.430200 13 8 0 -1.200723 -0.772734 -1.300107 14 8 0 -2.456376 -0.025375 0.429750 15 6 0 -3.329970 -1.178658 0.295698 16 1 0 -3.563164 -1.361298 -0.758522 17 1 0 -2.829709 -2.044690 0.741092 18 1 0 -4.214455 -0.879484 0.867616 19 6 0 2.164681 -1.925258 -0.483744 20 1 0 2.338201 -2.460442 0.455911 21 1 0 1.220175 -2.233374 -0.948352 22 1 0 3.009084 -2.019507 -1.173595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095484 0.000000 3 C 1.424035 2.188310 0.000000 4 H 2.233484 2.670253 1.075595 0.000000 5 C 2.213184 3.142500 1.388248 2.234874 0.000000 6 H 3.237127 4.194818 2.238319 2.810535 1.077147 7 C 2.111958 2.889851 2.202018 3.223457 1.423006 8 H 2.298774 2.668433 2.614287 3.508815 2.211551 9 C 1.483497 2.153537 2.574791 3.431105 2.940873 10 O 2.418083 2.713259 3.688558 4.556001 3.944515 11 O 2.345303 3.208463 2.808327 3.520250 3.059247 12 C 3.277439 4.082579 3.520157 4.566624 2.519035 13 O 3.966037 4.900875 4.085328 5.092168 3.018521 14 O 4.042075 4.583204 4.502062 5.534239 3.618780 15 C 5.331070 5.886939 5.838025 6.889736 4.889336 16 H 5.827125 6.520973 6.124972 7.154143 5.009686 17 H 5.378941 5.903194 6.080886 7.154790 5.283640 18 H 5.966090 6.384083 6.498197 7.520424 5.584652 19 C 3.697752 4.485734 4.230175 4.952301 4.253410 20 H 4.020862 4.598680 4.839428 5.564709 5.000932 21 H 4.069226 4.953004 4.512437 5.353541 4.188385 22 H 4.340956 5.141840 4.635704 5.183313 4.736843 6 7 8 9 10 6 H 0.000000 7 C 2.238499 0.000000 8 H 3.093314 1.095925 0.000000 9 C 3.788495 2.582000 3.037703 0.000000 10 O 4.800414 3.221677 3.467360 1.210973 0.000000 11 O 3.590232 3.193824 3.960545 1.375499 2.267758 12 C 2.896397 1.485270 2.177278 3.099942 3.396101 13 O 3.068219 2.443664 3.324951 3.480485 3.794707 14 O 4.079459 2.317648 2.381459 3.909313 3.853912 15 C 5.193547 3.681381 3.831941 4.917128 4.645381 16 H 5.085076 4.019243 4.374557 5.405192 5.290511 17 H 5.669901 4.064553 4.267776 4.691452 4.202028 18 H 5.931148 4.310187 4.208408 5.698513 5.359623 19 C 4.610787 4.214428 5.027136 2.408192 2.696583 20 H 5.501784 4.745783 5.396661 2.584996 2.414167 21 H 4.409929 4.014550 4.903970 2.830030 3.023179 22 H 4.940142 4.976989 5.850471 3.234661 3.684575 11 12 13 14 15 11 O 0.000000 12 C 3.521662 0.000000 13 O 3.467222 1.208980 0.000000 14 O 4.625082 1.377689 2.264424 0.000000 15 C 5.495244 2.412838 2.691665 1.452996 0.000000 16 H 5.745637 2.616557 2.494163 2.102774 1.095041 17 H 5.258882 2.800241 2.904817 2.077004 1.094828 18 H 6.419595 3.250039 3.713893 2.003015 1.094947 19 C 1.455182 4.058900 3.649754 5.079192 5.599654 20 H 2.110125 4.573348 4.296038 5.377566 5.813502 21 H 2.069238 3.498864 2.849201 4.504604 4.833622 22 H 2.004557 4.910045 4.392372 6.034777 6.561208 16 17 18 19 20 16 H 0.000000 17 H 1.803835 0.000000 18 H 1.816769 1.814177 0.000000 19 C 5.762097 5.143774 6.604028 0.000000 20 H 6.124466 5.192444 6.753239 1.095209 0.000000 21 H 4.865890 4.392196 5.887781 1.096762 1.809281 22 H 6.618155 6.144767 7.592478 1.094438 1.816534 21 22 21 H 0.000000 22 H 1.815673 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506378 1.079240 0.902099 2 1 0 1.790059 1.375783 1.917812 3 6 0 1.667414 1.993194 -0.178009 4 1 0 2.477534 2.689628 -0.302873 5 6 0 0.490076 1.861324 -0.901692 6 1 0 0.299418 2.023337 -1.949378 7 6 0 -0.411839 1.304209 0.047581 8 1 0 -0.669247 1.817328 0.981123 9 6 0 1.401946 -0.392966 0.752214 10 8 0 0.967013 -1.184588 1.558827 11 8 0 1.950325 -0.787984 -0.445800 12 6 0 -1.403484 0.284239 -0.379418 13 8 0 -1.386800 -0.463794 -1.329049 14 8 0 -2.440443 0.291376 0.527607 15 6 0 -3.488152 -0.697100 0.336769 16 1 0 -3.788760 -0.737490 -0.715429 17 1 0 -3.112053 -1.668632 0.673407 18 1 0 -4.291569 -0.324979 0.980940 19 6 0 1.786935 -2.188425 -0.805830 20 1 0 1.911925 -2.833673 0.070250 21 1 0 0.788165 -2.302358 -1.244424 22 1 0 2.578127 -2.341304 -1.546396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2870795 0.7331012 0.6097181 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8138959250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004235 0.000972 0.000217 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150583416793 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9962 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 0.000068034 -0.000111878 -0.000216503 2 1 0.000002809 0.000035293 0.000034709 3 6 -0.000169573 -0.000060584 0.000101606 4 1 0.000061556 -0.000057837 0.000007997 5 6 -0.000039540 -0.000085880 0.000207423 6 1 0.000013212 0.000048215 0.000009753 7 6 -0.000015532 -0.000176888 -0.000232475 8 1 -0.000041618 0.000053379 -0.000002836 9 6 0.000001615 0.000182697 0.000025447 10 8 0.000003886 0.000005543 -0.000007047 11 8 -0.000064620 -0.000012569 0.000012983 12 6 0.000109209 0.000162617 0.000094048 13 8 -0.000006530 0.000023522 -0.000009352 14 8 0.000020577 -0.000043169 0.000003751 15 6 -0.000008079 0.000020429 -0.000003916 16 1 -0.000021896 -0.000012298 -0.000023578 17 1 0.000019195 0.000004387 0.000018135 18 1 0.000010071 0.000010450 -0.000005677 19 6 0.000087081 0.000008628 -0.000022113 20 1 0.000005952 0.000016530 -0.000000397 21 1 -0.000038149 0.000045032 0.000002119 22 1 0.000002341 -0.000055619 0.000005922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232475 RMS 0.000074640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217761 RMS 0.000054731 Search for a saddle point. Step number 34 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11475 0.00004 0.00061 0.00132 0.00517 Eigenvalues --- 0.01475 0.01525 0.02190 0.02745 0.04036 Eigenvalues --- 0.04670 0.05087 0.05944 0.05990 0.06024 Eigenvalues --- 0.06038 0.06044 0.07988 0.08479 0.10211 Eigenvalues --- 0.10702 0.11145 0.11326 0.11389 0.12033 Eigenvalues --- 0.13140 0.13791 0.14216 0.14272 0.14607 Eigenvalues --- 0.14767 0.14906 0.16353 0.16769 0.17966 Eigenvalues --- 0.21052 0.21408 0.24808 0.25821 0.25884 Eigenvalues --- 0.26042 0.26250 0.26261 0.26760 0.26964 Eigenvalues --- 0.27654 0.27675 0.33141 0.34480 0.35669 Eigenvalues --- 0.37177 0.37597 0.40320 0.50256 0.51096 Eigenvalues --- 0.75386 0.91701 0.92561 1.33752 1.72009 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.41038 -0.40658 -0.34178 -0.34171 0.24274 D2 D14 A5 A8 A3 1 -0.18243 -0.18067 0.17539 0.17409 0.14603 RFO step: Lambda0=5.295767531D-08 Lambda=-1.45336304D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06963936 RMS(Int)= 0.01065426 Iteration 2 RMS(Cart)= 0.02035066 RMS(Int)= 0.00050228 Iteration 3 RMS(Cart)= 0.00052073 RMS(Int)= 0.00001170 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07016 0.00005 0.00000 0.00208 0.00208 2.07224 R2 2.69104 -0.00020 0.00000 0.00001 0.00001 2.69104 R3 2.80340 -0.00019 0.00000 -0.00441 -0.00441 2.79899 R4 2.03258 0.00000 0.00000 -0.00007 -0.00007 2.03251 R5 2.62341 -0.00006 0.00000 -0.00065 -0.00065 2.62275 R6 2.03551 -0.00001 0.00000 0.00044 0.00044 2.03596 R7 2.68909 -0.00017 0.00000 0.00000 0.00000 2.68909 R8 2.07100 0.00004 0.00000 0.00224 0.00224 2.07323 R9 2.80675 -0.00022 0.00000 -0.00665 -0.00665 2.80011 R10 2.28841 -0.00001 0.00000 0.00003 0.00003 2.28844 R11 2.59932 0.00000 0.00000 0.00107 0.00107 2.60038 R12 2.74989 -0.00001 0.00000 -0.00057 -0.00057 2.74932 R13 2.28464 -0.00001 0.00000 0.00054 0.00054 2.28518 R14 2.60346 -0.00002 0.00000 -0.00083 -0.00083 2.60263 R15 2.74576 -0.00002 0.00000 0.00008 0.00008 2.74584 R16 2.06933 0.00003 0.00000 0.00191 0.00191 2.07123 R17 2.06893 0.00001 0.00000 0.00005 0.00005 2.06898 R18 2.06915 -0.00001 0.00000 -0.00026 -0.00026 2.06889 R19 2.06964 -0.00001 0.00000 0.00047 0.00047 2.07012 R20 2.07258 0.00002 0.00000 -0.00072 -0.00072 2.07186 R21 2.06819 0.00000 0.00000 0.00004 0.00004 2.06823 A1 2.09467 -0.00004 0.00000 -0.00223 -0.00223 2.09243 A2 1.96118 0.00000 0.00000 -0.00133 -0.00133 1.95984 A3 2.17517 0.00005 0.00000 0.00250 0.00249 2.17767 A4 2.20035 -0.00010 0.00000 -0.00186 -0.00186 2.19849 A5 1.81164 0.00010 0.00000 0.00014 0.00014 1.81178 A6 2.26496 0.00000 0.00000 0.00209 0.00209 2.26705 A7 2.26902 -0.00009 0.00000 -0.00177 -0.00177 2.26725 A8 1.79975 0.00011 0.00000 0.00083 0.00083 1.80058 A9 2.20874 -0.00002 0.00000 0.00078 0.00078 2.20952 A10 2.13389 -0.00003 0.00000 -0.00202 -0.00202 2.13187 A11 2.09467 0.00003 0.00000 0.00147 0.00147 2.09614 A12 1.99282 0.00000 0.00000 0.00096 0.00096 1.99377 A13 2.22272 -0.00001 0.00000 0.00178 0.00178 2.22450 A14 1.92296 0.00001 0.00000 -0.00004 -0.00004 1.92292 A15 2.13601 -0.00001 0.00000 -0.00186 -0.00186 2.13415 A16 2.03432 -0.00003 0.00000 0.00164 0.00164 2.03596 A17 2.26725 -0.00001 0.00000 -0.00095 -0.00095 2.26630 A18 1.88567 0.00001 0.00000 -0.00029 -0.00029 1.88539 A19 2.13025 0.00001 0.00000 0.00125 0.00124 2.13150 A20 2.04063 0.00004 0.00000 0.00495 0.00495 2.04558 A21 1.92756 0.00004 0.00000 0.01252 0.01251 1.94007 A22 1.89189 -0.00003 0.00000 -0.01818 -0.01817 1.87371 A23 1.79324 -0.00002 0.00000 0.00587 0.00584 1.79908 A24 1.93588 0.00001 0.00000 0.00202 0.00205 1.93793 A25 1.95671 0.00000 0.00000 -0.00167 -0.00172 1.95499 A26 1.95276 0.00001 0.00000 -0.00070 -0.00071 1.95206 A27 1.93507 -0.00003 0.00000 0.00161 0.00161 1.93668 A28 1.87671 -0.00010 0.00000 -0.00209 -0.00209 1.87462 A29 1.79330 0.00011 0.00000 0.00230 0.00230 1.79561 A30 1.94187 0.00002 0.00000 0.00014 0.00014 1.94201 A31 1.95679 -0.00002 0.00000 -0.00153 -0.00153 1.95526 A32 1.95328 0.00001 0.00000 -0.00028 -0.00028 1.95299 D1 0.64991 0.00002 0.00000 0.00503 0.00503 0.65494 D2 -2.38130 -0.00002 0.00000 0.00157 0.00157 -2.37972 D3 -2.12368 0.00002 0.00000 0.00899 0.00899 -2.11469 D4 1.12830 -0.00002 0.00000 0.00553 0.00553 1.13383 D5 0.66493 0.00000 0.00000 -0.00972 -0.00972 0.65521 D6 -2.41847 -0.00001 0.00000 -0.00730 -0.00730 -2.42577 D7 -2.82023 -0.00001 0.00000 -0.01366 -0.01366 -2.83390 D8 0.37955 -0.00002 0.00000 -0.01124 -0.01124 0.36832 D9 -2.66482 0.00000 0.00000 0.00114 0.00114 -2.66368 D10 0.36628 0.00000 0.00000 -0.00038 -0.00037 0.36591 D11 0.59288 -0.00003 0.00000 -0.00214 -0.00214 0.59074 D12 -2.65920 -0.00004 0.00000 -0.00365 -0.00366 -2.66286 D13 1.04899 0.00003 0.00000 -0.00304 -0.00304 1.04596 D14 -2.48468 0.00002 0.00000 -0.00159 -0.00159 -2.48626 D15 -2.19793 0.00002 0.00000 -0.00470 -0.00470 -2.20263 D16 0.55158 0.00001 0.00000 -0.00325 -0.00325 0.54833 D17 0.40157 -0.00001 0.00000 -0.11080 -0.11080 0.29076 D18 -2.74463 -0.00001 0.00000 -0.10705 -0.10705 -2.85168 D19 -3.10207 -0.00003 0.00000 -0.11012 -0.11012 3.07099 D20 0.03492 -0.00002 0.00000 -0.10637 -0.10637 -0.07145 D21 -3.02351 0.00001 0.00000 -0.02169 -0.02169 -3.04520 D22 0.17285 0.00000 0.00000 -0.01954 -0.01955 0.15331 D23 -0.69618 0.00002 0.00000 0.04267 0.04268 -0.65351 D24 1.43014 -0.00003 0.00000 0.04248 0.04248 1.47262 D25 -2.78984 0.00000 0.00000 0.04237 0.04237 -2.74747 D26 -3.07908 0.00000 0.00000 0.01027 0.01027 -3.06881 D27 0.05835 0.00000 0.00000 0.01366 0.01367 0.07202 D28 -0.79634 0.00000 0.00000 0.25660 0.25667 -0.53967 D29 1.32776 0.00001 0.00000 0.25517 0.25514 1.58290 D30 -2.88629 0.00000 0.00000 0.24934 0.24931 -2.63698 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.341807 0.001800 NO RMS Displacement 0.082648 0.001200 NO Predicted change in Energy=-9.053850D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284360 1.389589 0.882657 2 1 0 1.460288 1.808496 1.880686 3 6 0 1.386366 2.225368 -0.265800 4 1 0 2.102903 3.014175 -0.411332 5 6 0 0.285713 1.869934 -1.032937 6 1 0 0.142603 1.916816 -2.099742 7 6 0 -0.589979 1.270240 -0.085055 8 1 0 -0.970279 1.817678 0.786341 9 6 0 1.397013 -0.087181 0.865356 10 8 0 1.037320 -0.863293 1.722543 11 8 0 2.060925 -0.499267 -0.267320 12 6 0 -1.405001 0.093212 -0.467073 13 8 0 -1.285949 -0.660122 -1.405496 14 8 0 -2.407931 -0.051536 0.465666 15 6 0 -3.275919 -1.209311 0.333501 16 1 0 -3.387834 -1.502003 -0.716800 17 1 0 -2.832261 -2.018993 0.921969 18 1 0 -4.219979 -0.861804 0.765472 19 6 0 2.142269 -1.934659 -0.490267 20 1 0 2.281714 -2.470790 0.454798 21 1 0 1.215571 -2.242175 -0.988977 22 1 0 3.011296 -2.030443 -1.148643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096584 0.000000 3 C 1.424038 2.187841 0.000000 4 H 2.232421 2.668326 1.075557 0.000000 5 C 2.213036 3.142069 1.387902 2.235590 0.000000 6 H 3.236708 4.194262 2.237296 2.810285 1.077382 7 C 2.112785 2.890926 2.202472 3.224808 1.423008 8 H 2.296941 2.665583 2.612851 3.508629 2.211339 9 C 1.481162 2.151393 2.574395 3.427335 2.944284 10 O 2.417005 2.709681 3.689873 4.552323 3.953241 11 O 2.343774 3.209434 2.806896 3.516643 3.057885 12 C 3.276435 4.082163 3.518285 4.565142 2.517033 13 O 4.005427 4.943165 4.094658 5.096385 3.001684 14 O 3.985441 4.519416 4.485089 5.524069 3.632296 15 C 5.277499 5.825170 5.821777 6.879269 4.902461 16 H 5.722671 6.419550 6.073688 7.115994 4.996484 17 H 5.344768 5.830505 6.101000 7.174003 5.354173 18 H 5.948131 6.374923 6.482689 7.509123 5.567579 19 C 3.697507 4.483049 4.234099 4.949620 4.268046 20 H 4.010026 4.584778 4.834750 5.555808 5.003924 21 H 4.086252 4.970190 4.528918 5.361926 4.216160 22 H 4.336485 5.130294 4.640230 5.178511 4.759740 6 7 8 9 10 6 H 0.000000 7 C 2.239130 0.000000 8 H 3.094804 1.097109 0.000000 9 C 3.792276 2.587279 3.039541 0.000000 10 O 4.810342 3.235348 3.477720 1.210990 0.000000 11 O 3.588200 3.192439 3.958110 1.376063 2.267121 12 C 2.895897 1.481753 2.175732 3.107924 3.416761 13 O 3.027103 2.440130 3.323144 3.561364 3.901728 14 O 4.118368 2.314159 2.379839 3.826045 3.756121 15 C 5.232556 3.679352 3.831932 4.835115 4.544579 16 H 5.105374 3.989038 4.373132 5.234472 5.093165 17 H 5.785425 4.106212 4.266780 4.649931 4.117065 18 H 5.912894 4.294870 4.211960 5.671033 5.343705 19 C 4.628492 4.230928 5.039615 2.409626 2.695416 20 H 5.509315 4.746932 5.392248 2.575431 2.395776 21 H 4.436470 4.051437 4.940860 2.848767 3.047201 22 H 4.971402 4.999491 5.865589 3.230846 3.674579 11 12 13 14 15 11 O 0.000000 12 C 3.521871 0.000000 13 O 3.538768 1.209266 0.000000 14 O 4.550648 1.377252 2.265053 0.000000 15 C 5.417292 2.416158 2.699204 1.453036 0.000000 16 H 5.558460 2.557088 2.366640 2.112413 1.096050 17 H 5.259966 2.903088 3.107201 2.063771 1.094857 18 H 6.375566 3.217969 3.655450 2.007470 1.094810 19 C 1.454879 4.086065 3.770247 5.016401 5.528245 20 H 2.111186 4.584302 4.412191 5.276900 5.700292 21 H 2.067158 3.548777 2.988976 4.477125 4.794710 22 H 2.006100 4.947537 4.517750 5.990833 6.511535 16 17 18 19 20 16 H 0.000000 17 H 1.805962 0.000000 18 H 1.816439 1.813653 0.000000 19 C 5.551625 5.171796 6.573135 0.000000 20 H 5.869835 5.155105 6.705025 1.095459 0.000000 21 H 4.670468 4.481793 5.876114 1.096379 1.809257 22 H 6.435417 6.199574 7.571056 1.094459 1.815825 21 22 21 H 0.000000 22 H 1.815200 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506144 1.032161 0.932665 2 1 0 1.786918 1.295260 1.959524 3 6 0 1.697374 1.973523 -0.118597 4 1 0 2.526290 2.651933 -0.215959 5 6 0 0.524286 1.889877 -0.855576 6 1 0 0.348858 2.086509 -1.900235 7 6 0 -0.399261 1.325360 0.068184 8 1 0 -0.650976 1.816888 1.016175 9 6 0 1.376540 -0.431086 0.743048 10 8 0 0.929493 -1.238543 1.527050 11 8 0 1.919596 -0.802988 -0.465392 12 6 0 -1.409111 0.345237 -0.395663 13 8 0 -1.451062 -0.299111 -1.418101 14 8 0 -2.384766 0.248468 0.571578 15 6 0 -3.433883 -0.734511 0.360817 16 1 0 -3.633090 -0.877636 -0.707433 17 1 0 -3.104911 -1.668530 0.827824 18 1 0 -4.291193 -0.297762 0.883195 19 6 0 1.757763 -2.196043 -0.852537 20 1 0 1.845282 -2.857072 0.016607 21 1 0 0.774524 -2.292256 -1.327964 22 1 0 2.573100 -2.347051 -1.566863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2668225 0.7398200 0.6161040 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8563213020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.015584 -0.000986 0.004919 Ang= -1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150535475485 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9962 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 0.000026390 0.001270319 0.000445394 2 1 -0.000091912 -0.000070527 -0.000226945 3 6 0.000111078 -0.000150309 0.000123842 4 1 -0.000065138 0.000086182 -0.000067512 5 6 0.000137636 -0.000023355 -0.000176474 6 1 -0.000198368 -0.000009293 -0.000004639 7 6 0.000829749 0.001718029 0.000739631 8 1 0.000158694 -0.000216825 -0.000190659 9 6 -0.000028978 -0.001012009 -0.000030042 10 8 -0.000004201 -0.000041959 0.000010696 11 8 0.000101457 -0.000122901 -0.000071989 12 6 -0.000683574 -0.001015171 -0.000425746 13 8 0.000099590 -0.000289265 -0.000166479 14 8 -0.000034963 -0.000264886 -0.000126304 15 6 -0.000279874 0.000205183 0.000273785 16 1 -0.000042927 0.000111966 -0.000010937 17 1 0.000144111 0.000039224 -0.000003383 18 1 -0.000163176 -0.000217344 -0.000059832 19 6 -0.000071809 0.000022763 -0.000054805 20 1 -0.000014292 0.000004901 0.000010872 21 1 0.000058507 -0.000046884 0.000037354 22 1 0.000011999 0.000022161 -0.000025829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718029 RMS 0.000381447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001798414 RMS 0.000265821 Search for a saddle point. Step number 35 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 23 24 30 31 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11472 0.00031 0.00080 0.00099 0.00516 Eigenvalues --- 0.01465 0.01523 0.02178 0.02742 0.04035 Eigenvalues --- 0.04669 0.05087 0.05941 0.05990 0.06025 Eigenvalues --- 0.06038 0.06045 0.07991 0.08473 0.10217 Eigenvalues --- 0.10710 0.11148 0.11329 0.11390 0.12031 Eigenvalues --- 0.13142 0.13791 0.14219 0.14285 0.14610 Eigenvalues --- 0.14768 0.14896 0.16355 0.16771 0.17971 Eigenvalues --- 0.21064 0.21409 0.24809 0.25822 0.25885 Eigenvalues --- 0.26042 0.26250 0.26262 0.26760 0.26964 Eigenvalues --- 0.27654 0.27675 0.33146 0.34511 0.35670 Eigenvalues --- 0.37178 0.37611 0.40323 0.50262 0.51097 Eigenvalues --- 0.75367 0.91701 0.92563 1.33754 1.72009 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.41035 -0.40672 -0.34192 -0.34152 0.24280 D2 D14 A5 A8 A3 1 -0.18242 -0.18091 0.17533 0.17407 0.14635 RFO step: Lambda0=6.723693558D-08 Lambda=-8.81390883D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06013224 RMS(Int)= 0.00236985 Iteration 2 RMS(Cart)= 0.00289599 RMS(Int)= 0.00000647 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07224 -0.00025 0.00000 -0.00170 -0.00170 2.07054 R2 2.69104 0.00006 0.00000 -0.00017 -0.00017 2.69087 R3 2.79899 0.00118 0.00000 0.00374 0.00374 2.80273 R4 2.03251 0.00003 0.00000 0.00012 0.00012 2.03263 R5 2.62275 0.00010 0.00000 0.00034 0.00034 2.62309 R6 2.03596 0.00003 0.00000 -0.00029 -0.00029 2.03566 R7 2.68909 -0.00003 0.00000 -0.00019 -0.00019 2.68891 R8 2.07323 -0.00031 0.00000 -0.00210 -0.00210 2.07114 R9 2.80011 0.00180 0.00000 0.00621 0.00621 2.80631 R10 2.28844 0.00004 0.00000 -0.00004 -0.00004 2.28840 R11 2.60038 0.00016 0.00000 -0.00077 -0.00077 2.59961 R12 2.74932 0.00000 0.00000 0.00041 0.00041 2.74973 R13 2.28518 0.00032 0.00000 -0.00039 -0.00039 2.28479 R14 2.60263 0.00034 0.00000 0.00054 0.00054 2.60317 R15 2.74584 0.00008 0.00000 -0.00016 -0.00016 2.74568 R16 2.07123 -0.00002 0.00000 -0.00127 -0.00127 2.06996 R17 2.06898 0.00003 0.00000 0.00008 0.00008 2.06906 R18 2.06889 0.00005 0.00000 0.00012 0.00012 2.06901 R19 2.07012 0.00001 0.00000 -0.00030 -0.00030 2.06982 R20 2.07186 -0.00005 0.00000 0.00060 0.00060 2.07245 R21 2.06823 0.00002 0.00000 -0.00008 -0.00008 2.06815 A1 2.09243 0.00005 0.00000 0.00165 0.00165 2.09409 A2 1.95984 0.00009 0.00000 0.00103 0.00103 1.96087 A3 2.17767 -0.00013 0.00000 -0.00176 -0.00176 2.17590 A4 2.19849 0.00010 0.00000 0.00139 0.00139 2.19988 A5 1.81178 0.00002 0.00000 0.00014 0.00014 1.81192 A6 2.26705 -0.00012 0.00000 -0.00177 -0.00177 2.26528 A7 2.26725 0.00021 0.00000 0.00165 0.00165 2.26890 A8 1.80058 -0.00004 0.00000 -0.00053 -0.00053 1.80005 A9 2.20952 -0.00016 0.00000 -0.00093 -0.00093 2.20858 A10 2.13187 0.00008 0.00000 0.00209 0.00209 2.13396 A11 2.09614 -0.00016 0.00000 -0.00155 -0.00155 2.09459 A12 1.99377 0.00007 0.00000 -0.00089 -0.00088 1.99289 A13 2.22450 0.00000 0.00000 -0.00149 -0.00149 2.22301 A14 1.92292 0.00006 0.00000 0.00015 0.00015 1.92307 A15 2.13415 -0.00006 0.00000 0.00143 0.00143 2.13558 A16 2.03596 0.00008 0.00000 -0.00115 -0.00115 2.03481 A17 2.26630 0.00001 0.00000 0.00065 0.00065 2.26696 A18 1.88539 0.00003 0.00000 0.00005 0.00005 1.88544 A19 2.13150 -0.00003 0.00000 -0.00071 -0.00071 2.13079 A20 2.04558 0.00043 0.00000 -0.00292 -0.00292 2.04266 A21 1.94007 -0.00016 0.00000 -0.00900 -0.00901 1.93106 A22 1.87371 -0.00024 0.00000 0.01239 0.01239 1.88611 A23 1.79908 0.00049 0.00000 -0.00342 -0.00343 1.79565 A24 1.93793 0.00007 0.00000 -0.00124 -0.00123 1.93670 A25 1.95499 -0.00015 0.00000 0.00074 0.00072 1.95571 A26 1.95206 0.00000 0.00000 0.00072 0.00072 1.95277 A27 1.93668 -0.00003 0.00000 -0.00118 -0.00118 1.93549 A28 1.87462 0.00011 0.00000 0.00088 0.00088 1.87550 A29 1.79561 -0.00004 0.00000 -0.00108 -0.00108 1.79453 A30 1.94201 -0.00004 0.00000 -0.00010 -0.00010 1.94191 A31 1.95526 0.00002 0.00000 0.00100 0.00100 1.95626 A32 1.95299 -0.00001 0.00000 0.00039 0.00039 1.95338 D1 0.65494 0.00000 0.00000 -0.00329 -0.00329 0.65165 D2 -2.37972 0.00006 0.00000 -0.00096 -0.00096 -2.38069 D3 -2.11469 -0.00004 0.00000 -0.00665 -0.00665 -2.12134 D4 1.13383 0.00002 0.00000 -0.00432 -0.00432 1.12951 D5 0.65521 -0.00002 0.00000 0.00618 0.00618 0.66138 D6 -2.42577 0.00000 0.00000 0.00431 0.00431 -2.42146 D7 -2.83390 0.00001 0.00000 0.00948 0.00948 -2.82441 D8 0.36832 0.00004 0.00000 0.00761 0.00761 0.37593 D9 -2.66368 -0.00004 0.00000 -0.00184 -0.00184 -2.66552 D10 0.36591 0.00000 0.00000 -0.00009 -0.00009 0.36582 D11 0.59074 0.00000 0.00000 0.00033 0.00033 0.59107 D12 -2.66286 0.00005 0.00000 0.00208 0.00208 -2.66078 D13 1.04596 -0.00004 0.00000 0.00276 0.00276 1.04872 D14 -2.48626 -0.00003 0.00000 0.00150 0.00150 -2.48476 D15 -2.20263 0.00004 0.00000 0.00466 0.00466 -2.19798 D16 0.54833 0.00004 0.00000 0.00340 0.00339 0.55172 D17 0.29076 0.00007 0.00000 0.08374 0.08374 0.37450 D18 -2.85168 0.00006 0.00000 0.08096 0.08096 -2.77072 D19 3.07099 0.00008 0.00000 0.08323 0.08323 -3.12897 D20 -0.07145 0.00007 0.00000 0.08045 0.08045 0.00900 D21 -3.04520 -0.00005 0.00000 0.01608 0.01608 -3.02912 D22 0.15331 -0.00002 0.00000 0.01444 0.01444 0.16774 D23 -0.65351 -0.00002 0.00000 -0.02734 -0.02734 -0.68085 D24 1.47262 -0.00001 0.00000 -0.02762 -0.02762 1.44501 D25 -2.74747 0.00000 0.00000 -0.02732 -0.02732 -2.77479 D26 -3.06881 -0.00008 0.00000 -0.00877 -0.00877 -3.07757 D27 0.07202 -0.00009 0.00000 -0.01129 -0.01129 0.06073 D28 -0.53967 -0.00002 0.00000 -0.18378 -0.18375 -0.72342 D29 1.58290 -0.00019 0.00000 -0.18275 -0.18276 1.40014 D30 -2.63698 -0.00006 0.00000 -0.17822 -0.17824 -2.81522 Item Value Threshold Converged? Maximum Force 0.001798 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.239089 0.001800 NO RMS Displacement 0.060034 0.001200 NO Predicted change in Energy=-4.974121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296328 1.398114 0.881813 2 1 0 1.475477 1.824233 1.875216 3 6 0 1.380028 2.226391 -0.273426 4 1 0 2.084510 3.023833 -0.430747 5 6 0 0.277623 1.852835 -1.029685 6 1 0 0.123811 1.890971 -2.095191 7 6 0 -0.583433 1.250313 -0.070407 8 1 0 -0.965833 1.798201 0.798388 9 6 0 1.421053 -0.079733 0.871195 10 8 0 1.067766 -0.853372 1.733235 11 8 0 2.085011 -0.491908 -0.260929 12 6 0 -1.387315 0.057456 -0.439456 13 8 0 -1.220131 -0.745678 -1.327628 14 8 0 -2.444120 -0.033022 0.439515 15 6 0 -3.317497 -1.186444 0.305748 16 1 0 -3.514018 -1.401600 -0.750159 17 1 0 -2.833256 -2.037623 0.795448 18 1 0 -4.221774 -0.870745 0.836184 19 6 0 2.158494 -1.927539 -0.486462 20 1 0 2.320551 -2.463118 0.455119 21 1 0 1.219099 -2.234403 -0.961974 22 1 0 3.010835 -2.023230 -1.166251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095683 0.000000 3 C 1.423947 2.188036 0.000000 4 H 2.233161 2.669724 1.075620 0.000000 5 C 2.213223 3.142312 1.388081 2.234905 0.000000 6 H 3.237323 4.194710 2.238173 2.810354 1.077226 7 C 2.112361 2.890319 2.202073 3.223839 1.422907 8 H 2.298783 2.668377 2.614421 3.509635 2.211565 9 C 1.483139 2.153162 2.574888 3.430357 2.942039 10 O 2.417923 2.712187 3.689057 4.555141 3.947355 11 O 2.345221 3.209229 2.808257 3.519840 3.058669 12 C 3.277966 4.083478 3.519949 4.566513 2.518686 13 O 3.976184 4.912124 4.087220 5.092570 3.014019 14 O 4.029234 4.568794 4.498594 5.532649 3.622554 15 C 5.319696 5.873671 5.835206 6.888435 4.893413 16 H 5.800100 6.495665 6.110752 7.143528 5.004601 17 H 5.372635 5.886001 6.089012 7.162842 5.305124 18 H 5.966511 6.387579 6.496435 7.519446 5.580675 19 C 3.698037 4.485514 4.231611 4.952238 4.257229 20 H 4.017489 4.594802 4.838064 5.563012 5.000565 21 H 4.074396 4.958619 4.516491 5.355389 4.194816 22 H 4.340472 5.139145 4.638529 5.183810 4.744784 6 7 8 9 10 6 H 0.000000 7 C 2.238390 0.000000 8 H 3.093337 1.096000 0.000000 9 C 3.790245 2.583332 3.037954 0.000000 10 O 4.804094 3.225690 3.469915 1.210968 0.000000 11 O 3.590116 3.192527 3.959091 1.375657 2.267627 12 C 2.895987 1.485037 2.177177 3.102186 3.402590 13 O 3.057328 2.443353 3.325047 3.500594 3.822951 14 O 4.089103 2.317138 2.380651 3.889485 3.831452 15 C 5.203613 3.681628 3.831595 4.898816 4.623763 16 H 5.087626 4.010366 4.373783 5.360135 5.240281 17 H 5.703849 4.077000 4.266242 4.683825 4.183284 18 H 5.924875 4.307937 4.210208 5.698107 5.365094 19 C 4.616163 4.217821 5.029255 2.408618 2.696401 20 H 5.503439 4.743298 5.392309 2.581228 2.407142 21 H 4.416169 4.023340 4.912708 2.836176 3.032210 22 H 4.951647 4.983545 5.854659 3.233538 3.681182 11 12 13 14 15 11 O 0.000000 12 C 3.520046 0.000000 13 O 3.482271 1.209059 0.000000 14 O 4.605890 1.377539 2.264690 0.000000 15 C 5.476367 2.414170 2.694648 1.452950 0.000000 16 H 5.693506 2.597738 2.454714 2.105472 1.095378 17 H 5.262558 2.829326 2.962894 2.072809 1.094897 18 H 6.412699 3.243912 3.702375 2.004789 1.094872 19 C 1.455096 4.063887 3.676883 5.062676 5.582409 20 H 2.110420 4.571852 4.320210 5.348616 5.782715 21 H 2.068226 3.509849 2.880946 4.497713 4.825561 22 H 2.005419 4.919473 4.422585 6.024612 6.550937 16 17 18 19 20 16 H 0.000000 17 H 1.804678 0.000000 18 H 1.816373 1.814179 0.000000 19 C 5.702942 5.154899 6.601062 0.000000 20 H 6.051587 5.182528 6.744099 1.095300 0.000000 21 H 4.810491 4.421406 5.890333 1.096695 1.809326 22 H 6.567592 6.164566 7.592667 1.094419 1.816270 21 22 21 H 0.000000 22 H 1.815666 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507565 1.068055 0.909128 2 1 0 1.791029 1.356937 1.927321 3 6 0 1.675596 1.988251 -0.164478 4 1 0 2.490650 2.679981 -0.283452 5 6 0 0.498941 1.868348 -0.891028 6 1 0 0.311113 2.039253 -1.937894 7 6 0 -0.408039 1.309570 0.052274 8 1 0 -0.664251 1.817188 0.989235 9 6 0 1.396266 -0.402360 0.750400 10 8 0 0.959322 -1.197250 1.552692 11 8 0 1.941337 -0.792700 -0.450834 12 6 0 -1.404558 0.298754 -0.384229 13 8 0 -1.401849 -0.424665 -1.352982 14 8 0 -2.426784 0.281521 0.539010 15 6 0 -3.476325 -0.704116 0.343953 16 1 0 -3.746004 -0.776566 -0.715233 17 1 0 -3.113954 -1.665436 0.722573 18 1 0 -4.297547 -0.309679 0.951208 19 6 0 1.777671 -2.191610 -0.816302 20 1 0 1.889992 -2.839873 0.059382 21 1 0 0.783494 -2.299934 -1.266434 22 1 0 2.576576 -2.346467 -1.548097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2817495 0.7345709 0.6112897 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8068940206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.012075 0.000714 -0.003514 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150583213719 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9962 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 0.000056614 0.000025905 -0.000060394 2 1 -0.000008103 0.000005232 -0.000001107 3 6 -0.000025125 -0.000022675 0.000077767 4 1 0.000021763 -0.000016655 0.000004425 5 6 -0.000061748 -0.000060056 0.000046424 6 1 0.000004854 0.000017678 0.000002610 7 6 -0.000068654 -0.000111520 -0.000102826 8 1 0.000006725 0.000023603 0.000012121 9 6 0.000000272 0.000035638 -0.000026726 10 8 -0.000011117 -0.000007451 0.000002354 11 8 0.000008232 0.000011866 0.000017426 12 6 0.000084527 0.000039513 0.000034571 13 8 -0.000013358 0.000019911 0.000020450 14 8 -0.000057526 0.000077599 0.000001817 15 6 0.000057227 -0.000044696 -0.000031259 16 1 -0.000005350 -0.000009597 -0.000001429 17 1 -0.000018488 -0.000005551 -0.000012038 18 1 0.000034185 0.000027790 0.000018882 19 6 -0.000009210 -0.000004077 0.000001099 20 1 0.000006358 -0.000001552 -0.000002911 21 1 0.000002849 -0.000001996 0.000000472 22 1 -0.000004926 0.000001092 -0.000001727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111520 RMS 0.000036153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135983 RMS 0.000027345 Search for a saddle point. Step number 36 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 29 30 31 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11456 0.00031 0.00083 0.00101 0.00518 Eigenvalues --- 0.01465 0.01529 0.02082 0.02738 0.04026 Eigenvalues --- 0.04668 0.05087 0.05941 0.05990 0.06026 Eigenvalues --- 0.06038 0.06045 0.07989 0.08495 0.10215 Eigenvalues --- 0.10705 0.11153 0.11328 0.11391 0.12032 Eigenvalues --- 0.13142 0.13790 0.14219 0.14286 0.14610 Eigenvalues --- 0.14769 0.14906 0.16365 0.16781 0.17970 Eigenvalues --- 0.21069 0.21411 0.24810 0.25822 0.25886 Eigenvalues --- 0.26044 0.26250 0.26262 0.26760 0.26962 Eigenvalues --- 0.27654 0.27675 0.33162 0.34539 0.35661 Eigenvalues --- 0.37179 0.37618 0.40325 0.50277 0.51098 Eigenvalues --- 0.75110 0.91700 0.92567 1.33752 1.72009 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.41042 -0.40742 -0.34126 -0.34040 0.24277 D2 D14 A5 A8 A3 1 -0.18152 -0.18078 0.17544 0.17424 0.14667 RFO step: Lambda0=1.273313718D-08 Lambda=-3.41753066D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01774982 RMS(Int)= 0.00035705 Iteration 2 RMS(Cart)= 0.00036814 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07054 0.00000 0.00000 0.00007 0.00007 2.07061 R2 2.69087 -0.00010 0.00000 -0.00003 -0.00003 2.69084 R3 2.80273 -0.00003 0.00000 -0.00022 -0.00022 2.80251 R4 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 R5 2.62309 0.00004 0.00000 0.00006 0.00006 2.62315 R6 2.03566 0.00000 0.00000 -0.00008 -0.00008 2.03558 R7 2.68891 -0.00006 0.00000 0.00000 0.00000 2.68890 R8 2.07114 0.00002 0.00000 0.00030 0.00030 2.07144 R9 2.80631 -0.00014 0.00000 -0.00090 -0.00090 2.80541 R10 2.28840 0.00001 0.00000 0.00003 0.00003 2.28843 R11 2.59961 -0.00001 0.00000 -0.00009 -0.00009 2.59952 R12 2.74973 0.00001 0.00000 0.00007 0.00007 2.74980 R13 2.28479 -0.00003 0.00000 -0.00007 -0.00007 2.28472 R14 2.60317 -0.00003 0.00000 0.00027 0.00027 2.60344 R15 2.74568 -0.00001 0.00000 0.00003 0.00003 2.74571 R16 2.06996 0.00000 0.00000 -0.00042 -0.00042 2.06954 R17 2.06906 -0.00001 0.00000 -0.00011 -0.00011 2.06895 R18 2.06901 -0.00001 0.00000 0.00012 0.00012 2.06913 R19 2.06982 0.00000 0.00000 -0.00011 -0.00011 2.06971 R20 2.07245 0.00000 0.00000 0.00009 0.00009 2.07254 R21 2.06815 0.00000 0.00000 -0.00002 -0.00002 2.06814 A1 2.09409 0.00001 0.00000 0.00002 0.00002 2.09411 A2 1.96087 0.00002 0.00000 0.00019 0.00019 1.96106 A3 2.17590 -0.00003 0.00000 -0.00012 -0.00012 2.17578 A4 2.19988 -0.00003 0.00000 -0.00043 -0.00043 2.19944 A5 1.81192 0.00002 0.00000 -0.00004 -0.00004 1.81188 A6 2.26528 0.00001 0.00000 0.00055 0.00055 2.26584 A7 2.26890 -0.00003 0.00000 -0.00066 -0.00066 2.26824 A8 1.80005 0.00004 0.00000 0.00003 0.00003 1.80008 A9 2.20858 -0.00001 0.00000 0.00065 0.00065 2.20923 A10 2.13396 -0.00003 0.00000 -0.00070 -0.00070 2.13326 A11 2.09459 0.00002 0.00000 0.00053 0.00053 2.09512 A12 1.99289 0.00001 0.00000 0.00018 0.00018 1.99307 A13 2.22301 0.00001 0.00000 0.00010 0.00010 2.22311 A14 1.92307 -0.00001 0.00000 -0.00015 -0.00015 1.92292 A15 2.13558 0.00000 0.00000 0.00006 0.00006 2.13564 A16 2.03481 0.00001 0.00000 -0.00023 -0.00023 2.03459 A17 2.26696 0.00001 0.00000 0.00025 0.00025 2.26721 A18 1.88544 -0.00001 0.00000 0.00034 0.00034 1.88578 A19 2.13079 0.00000 0.00000 -0.00060 -0.00060 2.13019 A20 2.04266 -0.00008 0.00000 -0.00173 -0.00173 2.04093 A21 1.93106 0.00002 0.00000 -0.00228 -0.00228 1.92878 A22 1.88611 0.00004 0.00000 0.00444 0.00444 1.89055 A23 1.79565 -0.00008 0.00000 -0.00248 -0.00248 1.79316 A24 1.93670 -0.00001 0.00000 -0.00052 -0.00052 1.93618 A25 1.95571 0.00002 0.00000 0.00093 0.00093 1.95663 A26 1.95277 0.00000 0.00000 -0.00011 -0.00011 1.95267 A27 1.93549 0.00001 0.00000 -0.00033 -0.00033 1.93516 A28 1.87550 0.00000 0.00000 0.00048 0.00048 1.87598 A29 1.79453 0.00000 0.00000 -0.00032 -0.00032 1.79421 A30 1.94191 0.00000 0.00000 0.00011 0.00011 1.94202 A31 1.95626 0.00000 0.00000 0.00014 0.00014 1.95640 A32 1.95338 0.00000 0.00000 -0.00011 -0.00011 1.95327 D1 0.65165 0.00002 0.00000 0.00079 0.00079 0.65244 D2 -2.38069 0.00000 0.00000 0.00001 0.00001 -2.38068 D3 -2.12134 0.00001 0.00000 0.00043 0.00043 -2.12091 D4 1.12951 -0.00001 0.00000 -0.00035 -0.00035 1.12916 D5 0.66138 0.00000 0.00000 0.00236 0.00236 0.66375 D6 -2.42146 0.00000 0.00000 0.00207 0.00207 -2.41939 D7 -2.82441 0.00001 0.00000 0.00268 0.00268 -2.82174 D8 0.37593 0.00001 0.00000 0.00238 0.00238 0.37832 D9 -2.66552 0.00001 0.00000 -0.00010 -0.00010 -2.66563 D10 0.36582 0.00002 0.00000 0.00014 0.00014 0.36596 D11 0.59107 -0.00001 0.00000 -0.00084 -0.00084 0.59023 D12 -2.66078 0.00000 0.00000 -0.00060 -0.00060 -2.66138 D13 1.04872 0.00000 0.00000 0.00012 0.00012 1.04885 D14 -2.48476 0.00001 0.00000 0.00018 0.00018 -2.48458 D15 -2.19798 0.00001 0.00000 0.00024 0.00024 -2.19773 D16 0.55172 0.00002 0.00000 0.00030 0.00030 0.55203 D17 0.37450 0.00000 0.00000 0.01018 0.01018 0.38468 D18 -2.77072 0.00001 0.00000 0.00981 0.00981 -2.76091 D19 -3.12897 0.00000 0.00000 0.01004 0.01004 -3.11893 D20 0.00900 0.00001 0.00000 0.00967 0.00967 0.01867 D21 -3.02912 0.00000 0.00000 0.00212 0.00212 -3.02700 D22 0.16774 0.00000 0.00000 0.00184 0.00184 0.16959 D23 -0.68085 -0.00001 0.00000 -0.00907 -0.00907 -0.68992 D24 1.44501 0.00000 0.00000 -0.00883 -0.00883 1.43618 D25 -2.77479 -0.00001 0.00000 -0.00890 -0.00890 -2.78369 D26 -3.07757 0.00001 0.00000 0.00026 0.00026 -3.07731 D27 0.06073 0.00002 0.00000 -0.00007 -0.00007 0.06066 D28 -0.72342 -0.00002 0.00000 -0.05581 -0.05580 -0.77922 D29 1.40014 0.00000 0.00000 -0.05499 -0.05499 1.34515 D30 -2.81522 -0.00002 0.00000 -0.05440 -0.05440 -2.86962 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.087252 0.001800 NO RMS Displacement 0.017751 0.001200 NO Predicted change in Energy=-1.719337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296346 1.399221 0.881205 2 1 0 1.474996 1.827151 1.873957 3 6 0 1.379184 2.225688 -0.275371 4 1 0 2.083435 3.023113 -0.433841 5 6 0 0.277170 1.849658 -1.031031 6 1 0 0.123947 1.886209 -2.096634 7 6 0 -0.583333 1.247941 -0.070756 8 1 0 -0.966115 1.797703 0.796889 9 6 0 1.422263 -0.078425 0.872777 10 8 0 1.067486 -0.851353 1.734868 11 8 0 2.089026 -0.491327 -0.257373 12 6 0 -1.385842 0.053844 -0.436855 13 8 0 -1.213066 -0.756544 -1.317285 14 8 0 -2.449783 -0.028882 0.434461 15 6 0 -3.321939 -1.183240 0.300617 16 1 0 -3.553435 -1.369103 -0.753532 17 1 0 -2.820772 -2.047074 0.749276 18 1 0 -4.207723 -0.884018 0.870475 19 6 0 2.161727 -1.927141 -0.482223 20 1 0 2.329784 -2.461559 0.458901 21 1 0 1.219787 -2.235243 -0.951975 22 1 0 3.010068 -2.022690 -1.167003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095717 0.000000 3 C 1.423930 2.188064 0.000000 4 H 2.232908 2.669542 1.075625 0.000000 5 C 2.213201 3.142332 1.388112 2.235223 0.000000 6 H 3.237160 4.194570 2.237826 2.810165 1.077183 7 C 2.112417 2.890347 2.202119 3.224084 1.422905 8 H 2.298832 2.668326 2.614066 3.509427 2.211278 9 C 1.483025 2.153220 2.574691 3.429860 2.941637 10 O 2.417892 2.712894 3.688685 4.554881 3.945917 11 O 2.344967 3.208573 2.808267 3.518872 3.059670 12 C 3.277416 4.082752 3.519709 4.566449 2.518652 13 O 3.972131 4.907665 4.086447 5.092465 3.015798 14 O 4.033924 4.573936 4.499771 5.533415 3.621168 15 C 5.323039 5.877792 5.835504 6.888462 4.891355 16 H 5.818622 6.511901 6.122246 7.153186 5.011085 17 H 5.370756 5.893059 6.078324 7.152469 5.286896 18 H 5.958865 6.375790 6.495904 7.519679 5.585963 19 C 3.697635 4.485297 4.230975 4.951110 4.256402 20 H 4.018949 4.596311 4.838706 5.562311 5.001971 21 H 4.071331 4.955206 4.514765 5.353939 4.192994 22 H 4.340677 5.140541 4.637187 5.182307 4.741551 6 7 8 9 10 6 H 0.000000 7 C 2.238708 0.000000 8 H 3.093306 1.096161 0.000000 9 C 3.789831 2.583005 3.038086 0.000000 10 O 4.802596 3.223743 3.468838 1.210985 0.000000 11 O 3.591252 3.193960 3.960431 1.375609 2.267639 12 C 2.896876 1.484560 2.177003 3.101304 3.399204 13 O 3.062537 2.443022 3.324890 3.493018 3.811240 14 O 4.086331 2.317144 2.380974 3.897091 3.839102 15 C 5.200237 3.680832 3.831738 4.904634 4.629717 16 H 5.091574 4.017040 4.373407 5.391503 5.273814 17 H 5.678142 4.066412 4.268997 4.679122 4.185653 18 H 5.936435 4.308987 4.207739 5.687330 5.345660 19 C 4.615248 4.217322 5.029313 2.408440 2.696326 20 H 5.504504 4.746280 5.396156 2.583450 2.411275 21 H 4.415595 4.019995 4.909312 2.832417 3.026132 22 H 4.947060 4.981096 5.853402 3.234501 3.683275 11 12 13 14 15 11 O 0.000000 12 C 3.521950 0.000000 13 O 3.478155 1.209023 0.000000 14 O 4.614463 1.377681 2.264415 0.000000 15 C 5.483488 2.413030 2.692030 1.452967 0.000000 16 H 5.731843 2.612187 2.484024 2.103703 1.095155 17 H 5.247838 2.807096 2.919052 2.076015 1.094839 18 H 6.409001 3.248339 3.710865 2.002927 1.094936 19 C 1.455131 4.063448 3.668359 5.070475 5.588991 20 H 2.110172 4.575534 4.314359 5.363093 5.796648 21 H 2.068645 3.506361 2.870327 4.500664 4.827315 22 H 2.005198 4.916212 4.411414 6.029090 6.553846 16 17 18 19 20 16 H 0.000000 17 H 1.804126 0.000000 18 H 1.816810 1.814117 0.000000 19 C 5.748747 5.133836 6.594527 0.000000 20 H 6.105385 5.175359 6.737731 1.095244 0.000000 21 H 4.855227 4.388141 5.882601 1.096743 1.809388 22 H 6.608912 6.137705 7.585803 1.094411 1.816303 21 22 21 H 0.000000 22 H 1.815633 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506501 1.072258 0.906583 2 1 0 1.789809 1.364103 1.924011 3 6 0 1.671832 1.990390 -0.169185 4 1 0 2.485754 2.683122 -0.290104 5 6 0 0.495042 1.866058 -0.894831 6 1 0 0.306916 2.034376 -1.942018 7 6 0 -0.410189 1.307485 0.050268 8 1 0 -0.666737 1.817476 0.986036 9 6 0 1.398146 -0.398603 0.751056 10 8 0 0.961100 -1.192522 1.554280 11 8 0 1.945914 -0.790489 -0.448393 12 6 0 -1.404429 0.293475 -0.382385 13 8 0 -1.396584 -0.439390 -1.343938 14 8 0 -2.432387 0.285186 0.534806 15 6 0 -3.479803 -0.702908 0.340633 16 1 0 -3.779667 -0.742463 -0.711927 17 1 0 -3.103089 -1.674361 0.676842 18 1 0 -4.284000 -0.332053 0.984543 19 6 0 1.782956 -2.189974 -0.812113 20 1 0 1.902475 -2.837221 0.063299 21 1 0 0.786247 -2.301189 -1.256015 22 1 0 2.577617 -2.343151 -1.548853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839234 0.7340568 0.6106686 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8145758602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001111 0.000096 -0.000684 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150584559701 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9962 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 0.000021619 0.000103337 0.000007159 2 1 -0.000004690 -0.000001626 -0.000017698 3 6 0.000005022 -0.000050896 0.000071367 4 1 -0.000017104 0.000004568 -0.000022809 5 6 0.000037315 -0.000004852 0.000040752 6 1 -0.000042104 -0.000003775 -0.000002240 7 6 0.000089654 0.000180827 0.000002890 8 1 0.000003185 -0.000013138 -0.000025531 9 6 -0.000014484 -0.000069594 -0.000001421 10 8 0.000004929 0.000005120 -0.000002772 11 8 0.000006778 -0.000006850 -0.000015156 12 6 -0.000071691 -0.000093930 -0.000032989 13 8 0.000010444 -0.000024036 -0.000018084 14 8 0.000014585 -0.000052013 -0.000013521 15 6 -0.000034924 0.000030135 0.000027654 16 1 0.000004439 0.000011634 0.000003711 17 1 0.000014990 0.000001870 0.000002834 18 1 -0.000023978 -0.000020224 -0.000007811 19 6 -0.000005978 0.000002229 -0.000004309 20 1 -0.000002372 0.000000621 0.000001477 21 1 0.000001712 -0.000001162 0.000006580 22 1 0.000002653 0.000001755 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180827 RMS 0.000038058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173872 RMS 0.000027363 Search for a saddle point. Step number 37 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11394 0.00030 0.00085 0.00123 0.00525 Eigenvalues --- 0.01467 0.01531 0.01902 0.02728 0.04010 Eigenvalues --- 0.04667 0.05087 0.05935 0.05990 0.06027 Eigenvalues --- 0.06038 0.06045 0.07990 0.08509 0.10214 Eigenvalues --- 0.10711 0.11157 0.11328 0.11392 0.12032 Eigenvalues --- 0.13143 0.13789 0.14218 0.14292 0.14611 Eigenvalues --- 0.14771 0.14907 0.16373 0.16796 0.17975 Eigenvalues --- 0.21072 0.21413 0.24808 0.25823 0.25885 Eigenvalues --- 0.26047 0.26250 0.26263 0.26760 0.26960 Eigenvalues --- 0.27654 0.27675 0.33170 0.34593 0.35635 Eigenvalues --- 0.37180 0.37635 0.40325 0.50288 0.51099 Eigenvalues --- 0.74632 0.91695 0.92570 1.33747 1.72008 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.41101 -0.40896 -0.33862 -0.33846 0.24266 D14 D2 A5 A8 D5 1 -0.18099 -0.17945 0.17557 0.17442 -0.15205 RFO step: Lambda0=8.639633495D-09 Lambda=-3.53982207D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126811 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07061 -0.00002 0.00000 -0.00012 -0.00012 2.07049 R2 2.69084 -0.00004 0.00000 -0.00004 -0.00004 2.69080 R3 2.80251 0.00007 0.00000 0.00025 0.00025 2.80276 R4 2.03264 0.00000 0.00000 -0.00001 -0.00001 2.03263 R5 2.62315 0.00001 0.00000 -0.00007 -0.00007 2.62308 R6 2.03558 0.00001 0.00000 0.00005 0.00005 2.03563 R7 2.68890 -0.00005 0.00000 -0.00004 -0.00004 2.68886 R8 2.07144 -0.00003 0.00000 -0.00023 -0.00023 2.07121 R9 2.80541 0.00017 0.00000 0.00069 0.00069 2.80610 R10 2.28843 -0.00001 0.00000 -0.00002 -0.00002 2.28841 R11 2.59952 0.00001 0.00000 0.00001 0.00001 2.59954 R12 2.74980 0.00000 0.00000 0.00000 0.00000 2.74980 R13 2.28472 0.00003 0.00000 0.00000 0.00000 2.28472 R14 2.60344 0.00003 0.00000 -0.00006 -0.00006 2.60338 R15 2.74571 0.00000 0.00000 -0.00004 -0.00004 2.74567 R16 2.06954 -0.00001 0.00000 0.00002 0.00002 2.06956 R17 2.06895 0.00001 0.00000 0.00004 0.00004 2.06899 R18 2.06913 0.00001 0.00000 -0.00001 -0.00001 2.06912 R19 2.06971 0.00000 0.00000 0.00001 0.00001 2.06973 R20 2.07254 0.00000 0.00000 -0.00003 -0.00003 2.07252 R21 2.06814 0.00000 0.00000 0.00001 0.00001 2.06815 A1 2.09411 0.00000 0.00000 0.00012 0.00012 2.09422 A2 1.96106 0.00001 0.00000 0.00006 0.00006 1.96112 A3 2.17578 -0.00001 0.00000 -0.00016 -0.00016 2.17563 A4 2.19944 0.00001 0.00000 0.00047 0.00047 2.19991 A5 1.81188 0.00004 0.00000 0.00005 0.00005 1.81193 A6 2.26584 -0.00004 0.00000 -0.00055 -0.00055 2.26529 A7 2.26824 0.00002 0.00000 0.00059 0.00059 2.26884 A8 1.80008 0.00004 0.00000 0.00001 0.00001 1.80009 A9 2.20923 -0.00006 0.00000 -0.00057 -0.00057 2.20867 A10 2.13326 0.00001 0.00000 0.00030 0.00030 2.13356 A11 2.09512 -0.00001 0.00000 -0.00023 -0.00023 2.09489 A12 1.99307 0.00000 0.00000 -0.00010 -0.00010 1.99297 A13 2.22311 -0.00001 0.00000 -0.00012 -0.00012 2.22300 A14 1.92292 0.00001 0.00000 0.00009 0.00009 1.92301 A15 2.13564 0.00000 0.00000 0.00003 0.00003 2.13567 A16 2.03459 -0.00002 0.00000 -0.00007 -0.00007 2.03452 A17 2.26721 -0.00001 0.00000 -0.00006 -0.00006 2.26715 A18 1.88578 0.00001 0.00000 -0.00006 -0.00006 1.88572 A19 2.13019 0.00000 0.00000 0.00012 0.00012 2.13032 A20 2.04093 0.00005 0.00000 0.00028 0.00028 2.04121 A21 1.92878 -0.00002 0.00000 -0.00002 -0.00002 1.92876 A22 1.89055 -0.00002 0.00000 -0.00034 -0.00034 1.89021 A23 1.79316 0.00006 0.00000 0.00041 0.00041 1.79357 A24 1.93618 0.00001 0.00000 0.00006 0.00006 1.93624 A25 1.95663 -0.00001 0.00000 -0.00015 -0.00015 1.95648 A26 1.95267 0.00000 0.00000 0.00006 0.00006 1.95272 A27 1.93516 0.00000 0.00000 0.00001 0.00001 1.93517 A28 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A29 1.79421 0.00000 0.00000 -0.00002 -0.00002 1.79419 A30 1.94202 0.00000 0.00000 -0.00006 -0.00006 1.94196 A31 1.95640 0.00000 0.00000 0.00000 0.00000 1.95640 A32 1.95327 0.00000 0.00000 0.00008 0.00008 1.95335 D1 0.65244 -0.00001 0.00000 -0.00033 -0.00033 0.65211 D2 -2.38068 -0.00001 0.00000 -0.00001 -0.00001 -2.38068 D3 -2.12091 -0.00001 0.00000 -0.00040 -0.00040 -2.12131 D4 1.12916 -0.00002 0.00000 -0.00008 -0.00008 1.12908 D5 0.66375 -0.00001 0.00000 -0.00085 -0.00085 0.66289 D6 -2.41939 -0.00001 0.00000 -0.00089 -0.00089 -2.42027 D7 -2.82174 0.00000 0.00000 -0.00077 -0.00077 -2.82250 D8 0.37832 0.00000 0.00000 -0.00080 -0.00080 0.37751 D9 -2.66563 0.00000 0.00000 -0.00045 -0.00045 -2.66608 D10 0.36596 0.00000 0.00000 -0.00016 -0.00016 0.36580 D11 0.59023 -0.00001 0.00000 -0.00020 -0.00020 0.59002 D12 -2.66138 -0.00001 0.00000 0.00009 0.00009 -2.66128 D13 1.04885 0.00001 0.00000 0.00042 0.00042 1.04926 D14 -2.48458 0.00001 0.00000 0.00033 0.00033 -2.48425 D15 -2.19773 0.00001 0.00000 0.00080 0.00080 -2.19694 D16 0.55203 0.00001 0.00000 0.00071 0.00071 0.55274 D17 0.38468 0.00000 0.00000 -0.00076 -0.00076 0.38392 D18 -2.76091 0.00000 0.00000 -0.00085 -0.00085 -2.76176 D19 -3.11893 0.00000 0.00000 -0.00075 -0.00075 -3.11968 D20 0.01867 0.00000 0.00000 -0.00084 -0.00084 0.01783 D21 -3.02700 0.00000 0.00000 0.00011 0.00011 -3.02689 D22 0.16959 0.00000 0.00000 0.00009 0.00009 0.16967 D23 -0.68992 0.00000 0.00000 0.00051 0.00051 -0.68941 D24 1.43618 0.00000 0.00000 0.00044 0.00044 1.43661 D25 -2.78369 0.00000 0.00000 0.00051 0.00051 -2.78318 D26 -3.07731 -0.00001 0.00000 -0.00033 -0.00033 -3.07764 D27 0.06066 -0.00001 0.00000 -0.00040 -0.00040 0.06026 D28 -0.77922 0.00001 0.00000 0.00263 0.00263 -0.77659 D29 1.34515 -0.00001 0.00000 0.00247 0.00247 1.34762 D30 -2.86962 0.00000 0.00000 0.00259 0.00259 -2.86704 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004674 0.001800 NO RMS Displacement 0.001268 0.001200 NO Predicted change in Energy=-1.726723D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296621 1.399647 0.881490 2 1 0 1.475261 1.827536 1.874193 3 6 0 1.379629 2.225946 -0.275166 4 1 0 2.083615 3.023520 -0.434037 5 6 0 0.277644 1.850035 -1.030857 6 1 0 0.123781 1.886609 -2.096394 7 6 0 -0.582937 1.248369 -0.070653 8 1 0 -0.966143 1.797915 0.796786 9 6 0 1.422269 -0.078152 0.873008 10 8 0 1.067979 -0.850876 1.735468 11 8 0 2.088027 -0.491334 -0.257641 12 6 0 -1.385275 0.053812 -0.437099 13 8 0 -1.212374 -0.756108 -1.317936 14 8 0 -2.448816 -0.029684 0.434582 15 6 0 -3.321046 -1.183949 0.300629 16 1 0 -3.550962 -1.370854 -0.753690 17 1 0 -2.820418 -2.047274 0.750919 18 1 0 -4.207798 -0.884309 0.868750 19 6 0 2.160042 -1.927201 -0.482383 20 1 0 2.328125 -2.461619 0.458744 21 1 0 1.217821 -2.234939 -0.951778 22 1 0 3.008164 -2.023161 -1.167387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095655 0.000000 3 C 1.423908 2.188063 0.000000 4 H 2.233144 2.669906 1.075621 0.000000 5 C 2.213195 3.142309 1.388074 2.234903 0.000000 6 H 3.237356 4.194705 2.238119 2.810150 1.077210 7 C 2.112392 2.890336 2.202078 3.223927 1.422882 8 H 2.299107 2.668733 2.614372 3.509709 2.211334 9 C 1.483156 2.153329 2.574683 3.430177 2.941560 10 O 2.417935 2.712750 3.688714 4.555130 3.946150 11 O 2.345155 3.208949 2.808156 3.519279 3.058980 12 C 3.277578 4.082993 3.519813 4.566440 2.518783 13 O 3.972381 4.907981 4.086379 5.092190 3.015717 14 O 4.033734 4.573852 4.499844 5.533487 3.621386 15 C 5.323084 5.877900 5.835690 6.888606 4.891675 16 H 5.817951 6.511404 6.121820 7.152703 5.010905 17 H 5.371063 5.893110 6.078952 7.153084 5.287885 18 H 5.959466 6.376690 6.496274 7.519990 5.586084 19 C 3.697778 4.485579 4.230911 4.951546 4.255791 20 H 4.018967 4.596490 4.838547 5.562696 5.001374 21 H 4.071523 4.955410 4.514806 5.354348 4.192517 22 H 4.340840 5.140901 4.637143 5.182816 4.740889 6 7 8 9 10 6 H 0.000000 7 C 2.238398 0.000000 8 H 3.092942 1.096037 0.000000 9 C 3.789948 2.582830 3.038084 0.000000 10 O 4.802968 3.224039 3.469131 1.210975 0.000000 11 O 3.590806 3.193052 3.959852 1.375615 2.267653 12 C 2.896490 1.484923 2.177164 3.100984 3.399553 13 O 3.061905 2.443324 3.325013 3.493022 3.812120 14 O 4.086107 2.317366 2.381098 3.896134 3.838555 15 C 5.200085 3.681204 3.831874 4.904023 4.629605 16 H 5.090939 4.016969 4.373370 5.389828 5.272656 17 H 5.678991 4.067255 4.269182 4.678967 4.185729 18 H 5.935709 4.309340 4.208067 5.687491 5.346600 19 C 4.614817 4.216361 5.028498 2.408396 2.696283 20 H 5.504085 4.745372 5.395378 2.583235 2.410910 21 H 4.415227 4.019023 4.908267 2.832555 3.026445 22 H 4.946617 4.980135 5.852667 3.234398 3.683088 11 12 13 14 15 11 O 0.000000 12 C 3.520400 0.000000 13 O 3.476633 1.209023 0.000000 14 O 4.612508 1.377650 2.264465 0.000000 15 C 5.481738 2.413194 2.692452 1.452948 0.000000 16 H 5.728684 2.611532 2.482999 2.103676 1.095163 17 H 5.246996 2.808128 2.921143 2.075772 1.094860 18 H 6.407854 3.248376 3.710875 2.003223 1.094931 19 C 1.455132 4.061494 3.666441 5.067836 5.586399 20 H 2.110184 4.573759 4.312829 5.360416 5.794012 21 H 2.068634 3.504195 2.868250 4.497707 4.824356 22 H 2.005190 4.914208 4.409198 6.026515 6.551202 16 17 18 19 20 16 H 0.000000 17 H 1.804187 0.000000 18 H 1.816720 1.814165 0.000000 19 C 5.744449 5.132293 6.592614 0.000000 20 H 6.101101 5.173446 6.736044 1.095251 0.000000 21 H 4.850481 4.386543 5.880124 1.096729 1.809346 22 H 6.604452 6.136191 7.583728 1.094417 1.816315 21 22 21 H 0.000000 22 H 1.815672 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507562 1.071538 0.906628 2 1 0 1.791228 1.363143 1.923958 3 6 0 1.673466 1.989390 -0.169262 4 1 0 2.487582 2.681799 -0.290683 5 6 0 0.496510 1.865981 -0.894723 6 1 0 0.307691 2.034555 -1.941772 7 6 0 -0.409005 1.308079 0.050464 8 1 0 -0.665505 1.818103 0.986082 9 6 0 1.397891 -0.399352 0.751045 10 8 0 0.960974 -1.192896 1.554694 11 8 0 1.944127 -0.791662 -0.448970 12 6 0 -1.403926 0.294306 -0.382427 13 8 0 -1.396565 -0.438068 -1.344358 14 8 0 -2.431441 0.285846 0.535211 15 6 0 -3.479624 -0.701421 0.341113 16 1 0 -3.778311 -0.742007 -0.711751 17 1 0 -3.103894 -1.672719 0.678942 18 1 0 -4.284414 -0.329294 0.983536 19 6 0 1.779475 -2.190989 -0.812542 20 1 0 1.898735 -2.838334 0.062842 21 1 0 0.782409 -2.301157 -1.255865 22 1 0 2.573614 -2.345042 -1.549672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2836324 0.7343034 0.6108728 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8283268415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000081 0.000330 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150584690935 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9962 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 0.000017653 -0.000002466 -0.000030495 2 1 -0.000003504 0.000003112 0.000000121 3 6 -0.000011560 -0.000000636 0.000017235 4 1 0.000014488 -0.000007649 0.000010136 5 6 -0.000032051 -0.000012930 0.000004977 6 1 0.000012708 0.000004881 0.000001656 7 6 -0.000031227 -0.000052367 -0.000027006 8 1 0.000000717 0.000008012 0.000006223 9 6 -0.000001569 0.000022444 -0.000001838 10 8 -0.000001402 -0.000003036 0.000002196 11 8 0.000000428 -0.000002276 0.000004303 12 6 0.000025720 0.000037337 0.000009460 13 8 0.000000850 0.000003078 0.000006479 14 8 0.000010668 0.000003210 0.000001528 15 6 -0.000001556 -0.000000868 -0.000003044 16 1 0.000000090 0.000000267 0.000000710 17 1 -0.000000912 0.000000400 0.000000740 18 1 -0.000001203 -0.000000750 -0.000000619 19 6 0.000006235 0.000000268 0.000000734 20 1 0.000001701 0.000000204 0.000000136 21 1 -0.000003852 0.000001367 -0.000003053 22 1 -0.000002422 -0.000001602 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052367 RMS 0.000012908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056279 RMS 0.000008890 Search for a saddle point. Step number 38 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11322 -0.00280 0.00095 0.00124 0.00508 Eigenvalues --- 0.01472 0.01525 0.01746 0.02862 0.04002 Eigenvalues --- 0.04666 0.05087 0.05941 0.05992 0.06027 Eigenvalues --- 0.06039 0.06045 0.07993 0.08637 0.10264 Eigenvalues --- 0.10777 0.11175 0.11329 0.11392 0.12028 Eigenvalues --- 0.13148 0.13789 0.14219 0.14298 0.14621 Eigenvalues --- 0.14781 0.14918 0.16401 0.16820 0.17980 Eigenvalues --- 0.21075 0.21420 0.24818 0.25823 0.25887 Eigenvalues --- 0.26050 0.26250 0.26264 0.26761 0.26959 Eigenvalues --- 0.27654 0.27675 0.33205 0.34712 0.35625 Eigenvalues --- 0.37185 0.37707 0.40325 0.50311 0.51100 Eigenvalues --- 0.74211 0.91691 0.92578 1.33743 1.72010 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.41212 -0.40968 -0.33776 -0.33466 0.24225 D14 D2 A5 A8 D5 1 -0.18054 -0.17773 0.17582 0.17456 -0.15941 RFO step: Lambda0=8.415689395D-10 Lambda=-2.80469612D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05962153 RMS(Int)= 0.04133268 Iteration 2 RMS(Cart)= 0.07310472 RMS(Int)= 0.00772881 Iteration 3 RMS(Cart)= 0.01034702 RMS(Int)= 0.00011899 Iteration 4 RMS(Cart)= 0.00015459 RMS(Int)= 0.00005538 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07049 0.00000 0.00000 0.00348 0.00348 2.07396 R2 2.69080 -0.00003 0.00000 -0.00014 -0.00014 2.69066 R3 2.80276 -0.00002 0.00000 -0.00722 -0.00722 2.79553 R4 2.03263 0.00000 0.00000 0.00110 0.00110 2.03373 R5 2.62308 0.00001 0.00000 0.00454 0.00454 2.62762 R6 2.03563 0.00000 0.00000 -0.00206 -0.00206 2.03357 R7 2.68886 0.00000 0.00000 0.00155 0.00155 2.69041 R8 2.07121 0.00001 0.00000 0.00890 0.00890 2.08011 R9 2.80610 -0.00006 0.00000 -0.02656 -0.02656 2.77954 R10 2.28841 0.00000 0.00000 0.00088 0.00088 2.28929 R11 2.59954 0.00000 0.00000 0.00104 0.00104 2.60057 R12 2.74980 0.00000 0.00000 -0.00105 -0.00105 2.74875 R13 2.28472 -0.00001 0.00000 0.00072 0.00072 2.28544 R14 2.60338 -0.00001 0.00000 -0.00016 -0.00016 2.60322 R15 2.74567 0.00000 0.00000 0.00100 0.00100 2.74667 R16 2.06956 0.00000 0.00000 0.00302 0.00302 2.07258 R17 2.06899 0.00000 0.00000 -0.00011 -0.00011 2.06887 R18 2.06912 0.00000 0.00000 -0.00082 -0.00082 2.06830 R19 2.06973 0.00000 0.00000 0.00018 0.00018 2.06991 R20 2.07252 0.00000 0.00000 0.00153 0.00153 2.07405 R21 2.06815 0.00000 0.00000 -0.00034 -0.00034 2.06781 A1 2.09422 0.00000 0.00000 -0.00468 -0.00469 2.08954 A2 1.96112 0.00000 0.00000 -0.00156 -0.00156 1.95956 A3 2.17563 0.00000 0.00000 0.00688 0.00688 2.18251 A4 2.19991 -0.00002 0.00000 -0.02149 -0.02155 2.17837 A5 1.81193 0.00000 0.00000 -0.00112 -0.00116 1.81077 A6 2.26529 0.00002 0.00000 0.02423 0.02422 2.28951 A7 2.26884 -0.00002 0.00000 -0.02161 -0.02161 2.24723 A8 1.80009 0.00001 0.00000 -0.00047 -0.00047 1.79961 A9 2.20867 0.00001 0.00000 0.02142 0.02140 2.23007 A10 2.13356 -0.00001 0.00000 -0.01393 -0.01393 2.11963 A11 2.09489 0.00001 0.00000 0.00919 0.00919 2.10408 A12 1.99297 0.00000 0.00000 0.00497 0.00498 1.99795 A13 2.22300 0.00000 0.00000 -0.00054 -0.00054 2.22246 A14 1.92301 0.00000 0.00000 0.00239 0.00239 1.92540 A15 2.13567 0.00000 0.00000 -0.00205 -0.00206 2.13361 A16 2.03452 0.00001 0.00000 0.00448 0.00448 2.03900 A17 2.26715 0.00000 0.00000 0.00304 0.00304 2.27019 A18 1.88572 0.00000 0.00000 -0.00291 -0.00291 1.88280 A19 2.13032 0.00000 0.00000 -0.00013 -0.00013 2.13018 A20 2.04121 0.00000 0.00000 0.00885 0.00885 2.05006 A21 1.92876 0.00000 0.00000 0.01787 0.01784 1.94660 A22 1.89021 0.00000 0.00000 -0.03016 -0.03010 1.86011 A23 1.79357 0.00000 0.00000 0.01539 0.01534 1.80891 A24 1.93624 0.00000 0.00000 0.00401 0.00408 1.94032 A25 1.95648 0.00000 0.00000 -0.00680 -0.00694 1.94954 A26 1.95272 0.00000 0.00000 -0.00023 -0.00018 1.95254 A27 1.93517 0.00000 0.00000 0.00198 0.00198 1.93715 A28 1.87598 0.00000 0.00000 -0.00494 -0.00494 1.87104 A29 1.79419 0.00000 0.00000 0.00287 0.00287 1.79706 A30 1.94196 0.00000 0.00000 0.00314 0.00315 1.94510 A31 1.95640 0.00000 0.00000 -0.00032 -0.00032 1.95608 A32 1.95335 0.00000 0.00000 -0.00299 -0.00299 1.95036 D1 0.65211 0.00001 0.00000 0.02714 0.02700 0.67912 D2 -2.38068 0.00000 0.00000 0.01063 0.01077 -2.36992 D3 -2.12131 0.00000 0.00000 0.02540 0.02527 -2.09604 D4 1.12908 0.00000 0.00000 0.00889 0.00903 1.13811 D5 0.66289 0.00000 0.00000 -0.05382 -0.05382 0.60907 D6 -2.42027 0.00000 0.00000 -0.04986 -0.04986 -2.47014 D7 -2.82250 0.00000 0.00000 -0.05294 -0.05294 -2.87545 D8 0.37751 0.00000 0.00000 -0.04898 -0.04898 0.32853 D9 -2.66608 0.00000 0.00000 0.00414 0.00421 -2.66186 D10 0.36580 0.00000 0.00000 -0.00046 -0.00028 0.36552 D11 0.59002 0.00000 0.00000 -0.00912 -0.00930 0.58073 D12 -2.66128 0.00000 0.00000 -0.01372 -0.01379 -2.67507 D13 1.04926 0.00000 0.00000 -0.00393 -0.00387 1.04539 D14 -2.48425 0.00000 0.00000 -0.00202 -0.00197 -2.48622 D15 -2.19694 0.00000 0.00000 -0.01188 -0.01193 -2.20886 D16 0.55274 0.00000 0.00000 -0.00997 -0.01003 0.54270 D17 0.38392 0.00000 0.00000 -0.06776 -0.06777 0.31615 D18 -2.76176 0.00000 0.00000 -0.06962 -0.06963 -2.83139 D19 -3.11968 0.00000 0.00000 -0.07018 -0.07017 3.09334 D20 0.01783 0.00000 0.00000 -0.07204 -0.07203 -0.05420 D21 -3.02689 0.00000 0.00000 0.00599 0.00599 -3.02090 D22 0.16967 0.00000 0.00000 0.00967 0.00967 0.17934 D23 -0.68941 0.00000 0.00000 0.03783 0.03783 -0.65158 D24 1.43661 0.00000 0.00000 0.03972 0.03972 1.47633 D25 -2.78318 0.00000 0.00000 0.03560 0.03560 -2.74758 D26 -3.07764 0.00000 0.00000 -0.02816 -0.02816 -3.10580 D27 0.06026 0.00000 0.00000 -0.02984 -0.02984 0.03042 D28 -0.77659 0.00000 0.00000 0.42018 0.42036 -0.35624 D29 1.34762 0.00000 0.00000 0.41679 0.41677 1.76439 D30 -2.86704 0.00000 0.00000 0.41101 0.41085 -2.45618 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.585365 0.001800 NO RMS Displacement 0.130798 0.001200 NO Predicted change in Energy=-7.937645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287130 1.391915 0.886441 2 1 0 1.449314 1.814136 1.886401 3 6 0 1.376887 2.233762 -0.258350 4 1 0 2.099305 3.021038 -0.386901 5 6 0 0.278451 1.864710 -1.026900 6 1 0 0.153878 1.920245 -2.094342 7 6 0 -0.586643 1.248503 -0.078834 8 1 0 -0.967184 1.799808 0.794605 9 6 0 1.424197 -0.080970 0.870686 10 8 0 1.110655 -0.857479 1.746083 11 8 0 2.052293 -0.490094 -0.283411 12 6 0 -1.383708 0.069275 -0.449724 13 8 0 -1.251474 -0.700889 -1.372771 14 8 0 -2.393250 -0.067447 0.477539 15 6 0 -3.286276 -1.205112 0.333253 16 1 0 -3.264411 -1.607167 -0.686922 17 1 0 -2.957623 -1.954395 1.060681 18 1 0 -4.269258 -0.795357 0.585771 19 6 0 2.122825 -1.923637 -0.519574 20 1 0 2.286763 -2.467940 0.416718 21 1 0 1.180151 -2.220777 -0.996718 22 1 0 2.971189 -2.018197 -1.204185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097495 0.000000 3 C 1.423836 2.186616 0.000000 4 H 2.221501 2.654619 1.076204 0.000000 5 C 2.214011 3.140192 1.390479 2.249934 0.000000 6 H 3.232408 4.187569 2.228208 2.812790 1.076120 7 C 2.112664 2.885691 2.204181 3.232816 1.423702 8 H 2.292759 2.651733 2.606089 3.505812 2.207646 9 C 1.479333 2.150287 2.575839 3.414638 2.949448 10 O 2.414519 2.696647 3.693833 4.535410 3.973954 11 O 2.344352 3.221978 2.806455 3.512971 3.040460 12 C 3.266204 4.065469 3.513192 4.565986 2.513860 13 O 3.991037 4.923597 4.094190 5.104155 3.007091 14 O 3.980218 4.504503 4.477838 5.519877 3.624163 15 C 5.288347 5.827001 5.824169 6.883564 4.897051 16 H 5.673314 6.367614 6.039707 7.090821 4.972060 17 H 5.407965 5.857025 6.169967 7.240370 5.423628 18 H 5.978964 6.418969 6.462744 7.487961 5.509839 19 C 3.697047 4.495918 4.231859 4.946510 4.243899 20 H 4.014772 4.604071 4.836279 5.550660 4.988909 21 H 4.075448 4.966422 4.519603 5.356617 4.183919 22 H 4.340004 5.153116 4.638487 5.178998 4.728556 6 7 8 9 10 6 H 0.000000 7 C 2.249863 0.000000 8 H 3.101177 1.100747 0.000000 9 C 3.796046 2.590861 3.043323 0.000000 10 O 4.835291 3.262867 3.504839 1.211443 0.000000 11 O 3.562750 3.166789 3.939925 1.376164 2.267267 12 C 2.914624 1.470867 2.171771 3.106507 3.449969 13 O 3.060396 2.432365 3.321419 3.546352 3.915536 14 O 4.129571 2.303281 2.370830 3.837662 3.809292 15 C 5.243638 3.671248 3.823686 4.872482 4.631408 16 H 5.109615 3.961699 4.368025 5.170924 5.061891 17 H 5.886294 4.144707 4.257544 4.769294 4.268945 18 H 5.841373 4.263886 4.205019 5.745168 5.503967 19 C 4.596965 4.194990 5.013907 2.411706 2.700812 20 H 5.487331 4.723768 5.380023 2.578320 2.396670 21 H 4.405233 3.999996 4.897447 2.850532 3.063718 22 H 4.923510 4.959426 5.838074 3.232820 3.675994 11 12 13 14 15 11 O 0.000000 12 C 3.485205 0.000000 13 O 3.485113 1.209403 0.000000 14 O 4.529959 1.377565 2.264630 0.000000 15 C 5.421424 2.420099 2.702810 1.453477 0.000000 16 H 5.447753 2.530566 2.311632 2.117930 1.096760 17 H 5.389807 2.975529 3.225510 2.054056 1.094801 18 H 6.388323 3.185316 3.598866 2.015186 1.094495 19 C 1.454577 4.033901 3.689032 4.983434 5.522859 20 H 2.111169 4.545387 4.340952 5.260094 5.714934 21 H 2.065116 3.480935 2.892105 4.424868 4.769629 22 H 2.006812 4.887932 4.426579 5.950700 6.494666 16 17 18 19 20 16 H 0.000000 17 H 1.807983 0.000000 18 H 1.813422 1.813642 0.000000 19 C 5.399118 5.320631 6.584340 0.000000 20 H 5.724901 5.308673 6.768126 1.095347 0.000000 21 H 4.497401 4.628717 5.850825 1.097540 1.812039 22 H 6.270503 6.347008 7.558000 1.094237 1.816049 21 22 21 H 0.000000 22 H 1.814359 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508241 1.041091 0.918962 2 1 0 1.778221 1.320646 1.945341 3 6 0 1.694928 1.975105 -0.139373 4 1 0 2.534759 2.642065 -0.229171 5 6 0 0.520915 1.876712 -0.877915 6 1 0 0.366306 2.066674 -1.925792 7 6 0 -0.398698 1.312635 0.051094 8 1 0 -0.646214 1.821639 0.995177 9 6 0 1.393064 -0.423890 0.748685 10 8 0 0.986636 -1.228011 1.558499 11 8 0 1.897587 -0.803956 -0.473948 12 6 0 -1.397791 0.327467 -0.390163 13 8 0 -1.433805 -0.349945 -1.391398 14 8 0 -2.379221 0.259513 0.574130 15 6 0 -3.456997 -0.693541 0.367527 16 1 0 -3.543094 -0.981412 -0.687271 17 1 0 -3.232122 -1.560632 0.996950 18 1 0 -4.345816 -0.157342 0.714530 19 6 0 1.715018 -2.195670 -0.855518 20 1 0 1.820503 -2.857201 0.011104 21 1 0 0.717867 -2.280571 -1.306156 22 1 0 2.507935 -2.354125 -1.592762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2692575 0.7392931 0.6177140 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0578116176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.006978 -0.002754 0.005374 Ang= -1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150211697511 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9962 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 -0.001193733 0.001750631 0.001774603 2 1 0.000219864 -0.000201094 -0.000365646 3 6 -0.000607447 -0.001391215 -0.000207763 4 1 -0.001498988 0.000519067 -0.001519911 5 6 0.004853578 0.001721157 0.001484442 6 1 -0.001894738 -0.000595324 -0.000308334 7 6 0.005059988 0.008479160 0.002919666 8 1 0.000162545 -0.000924689 -0.001003476 9 6 0.000182982 -0.002852606 0.000081579 10 8 -0.000190803 0.000346088 -0.000519072 11 8 0.000173008 0.000342193 -0.000310777 12 6 -0.003713983 -0.005861055 -0.001574669 13 8 -0.000053471 -0.000805944 -0.001019922 14 8 -0.001504431 -0.000694559 -0.000253858 15 6 -0.000028174 0.000286176 0.000429444 16 1 0.000178617 0.000114238 0.000077834 17 1 0.000172047 -0.000046906 -0.000049601 18 1 -0.000156089 -0.000114920 0.000082325 19 6 -0.000559538 -0.000070659 -0.000057661 20 1 -0.000075127 -0.000011080 -0.000030777 21 1 0.000305475 -0.000097709 0.000326927 22 1 0.000168417 0.000109052 0.000044647 ------------------------------------------------------------------- Cartesian Forces: Max 0.008479160 RMS 0.001828488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009059408 RMS 0.001241029 Search for a saddle point. Step number 39 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 22 30 31 35 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11329 -0.00221 0.00026 0.00096 0.00510 Eigenvalues --- 0.01465 0.01553 0.01743 0.02929 0.04002 Eigenvalues --- 0.04666 0.05088 0.05959 0.05992 0.06028 Eigenvalues --- 0.06040 0.06047 0.07997 0.08720 0.10288 Eigenvalues --- 0.10826 0.11221 0.11335 0.11393 0.12028 Eigenvalues --- 0.13150 0.13789 0.14220 0.14311 0.14627 Eigenvalues --- 0.14782 0.14924 0.16419 0.16825 0.17978 Eigenvalues --- 0.21086 0.21426 0.24830 0.25823 0.25892 Eigenvalues --- 0.26051 0.26250 0.26266 0.26761 0.26960 Eigenvalues --- 0.27654 0.27676 0.33285 0.34782 0.35696 Eigenvalues --- 0.37201 0.37794 0.40328 0.50327 0.51101 Eigenvalues --- 0.74285 0.91697 0.92592 1.33765 1.72018 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.41099 -0.40991 -0.34146 -0.33200 0.24218 D14 D2 A5 A8 D5 1 -0.18204 -0.17839 0.17552 0.17446 -0.14764 RFO step: Lambda0=1.679095205D-05 Lambda=-2.31023593D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12265287 RMS(Int)= 0.04250644 Iteration 2 RMS(Cart)= 0.07438236 RMS(Int)= 0.00810784 Iteration 3 RMS(Cart)= 0.01103996 RMS(Int)= 0.00016164 Iteration 4 RMS(Cart)= 0.00017740 RMS(Int)= 0.00010532 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07396 -0.00038 0.00000 -0.00618 -0.00618 2.06778 R2 2.69066 0.00123 0.00000 -0.00337 -0.00337 2.68729 R3 2.79553 0.00223 0.00000 0.00692 0.00692 2.80245 R4 2.03373 -0.00044 0.00000 -0.00207 -0.00207 2.03166 R5 2.62762 -0.00328 0.00000 -0.00913 -0.00913 2.61849 R6 2.03357 0.00049 0.00000 0.00496 0.00496 2.03853 R7 2.69041 -0.00052 0.00000 -0.00319 -0.00319 2.68722 R8 2.08011 -0.00132 0.00000 -0.01849 -0.01849 2.06162 R9 2.77954 0.00906 0.00000 0.05685 0.05685 2.83639 R10 2.28929 -0.00055 0.00000 -0.00036 -0.00036 2.28893 R11 2.60057 -0.00005 0.00000 -0.00321 -0.00321 2.59736 R12 2.74875 0.00002 0.00000 0.00216 0.00216 2.75091 R13 2.28544 0.00129 0.00000 -0.00017 -0.00017 2.28527 R14 2.60322 0.00122 0.00000 -0.00143 -0.00143 2.60179 R15 2.74667 -0.00034 0.00000 -0.00189 -0.00189 2.74478 R16 2.07258 -0.00011 0.00000 -0.00017 -0.00017 2.07241 R17 2.06887 0.00005 0.00000 0.00064 0.00064 2.06952 R18 2.06830 0.00012 0.00000 0.00006 0.00006 2.06836 R19 2.06991 -0.00003 0.00000 0.00334 0.00334 2.07325 R20 2.07405 -0.00038 0.00000 0.00131 0.00131 2.07536 R21 2.06781 0.00009 0.00000 -0.00146 -0.00146 2.06635 A1 2.08954 0.00037 0.00000 0.00759 0.00749 2.09703 A2 1.95956 0.00029 0.00000 0.00518 0.00508 1.96464 A3 2.18251 -0.00067 0.00000 -0.00483 -0.00492 2.17759 A4 2.17837 0.00242 0.00000 0.03623 0.03615 2.21452 A5 1.81077 -0.00067 0.00000 0.00566 0.00563 1.81639 A6 2.28951 -0.00178 0.00000 -0.04332 -0.04332 2.24619 A7 2.24723 0.00215 0.00000 0.03731 0.03731 2.28454 A8 1.79961 -0.00040 0.00000 0.00512 0.00509 1.80470 A9 2.23007 -0.00175 0.00000 -0.04097 -0.04103 2.18904 A10 2.11963 0.00067 0.00000 0.02895 0.02895 2.14858 A11 2.10408 -0.00064 0.00000 -0.01457 -0.01459 2.08949 A12 1.99795 -0.00006 0.00000 -0.00995 -0.00998 1.98797 A13 2.22246 -0.00008 0.00000 -0.00880 -0.00882 2.21364 A14 1.92540 0.00008 0.00000 0.00247 0.00246 1.92785 A15 2.13361 0.00001 0.00000 0.00690 0.00689 2.14050 A16 2.03900 -0.00076 0.00000 0.00497 0.00497 2.04397 A17 2.27019 -0.00020 0.00000 -0.00401 -0.00401 2.26617 A18 1.88280 0.00071 0.00000 -0.00239 -0.00239 1.88041 A19 2.13018 -0.00051 0.00000 0.00640 0.00640 2.13659 A20 2.05006 0.00051 0.00000 0.00657 0.00657 2.05663 A21 1.94660 -0.00034 0.00000 0.00111 0.00111 1.94771 A22 1.86011 -0.00016 0.00000 -0.00292 -0.00292 1.85719 A23 1.80891 0.00039 0.00000 0.00275 0.00275 1.81166 A24 1.94032 -0.00002 0.00000 -0.00292 -0.00292 1.93740 A25 1.94954 0.00010 0.00000 0.00222 0.00221 1.95175 A26 1.95254 0.00004 0.00000 -0.00007 -0.00007 1.95247 A27 1.93715 -0.00004 0.00000 0.02030 0.02028 1.95742 A28 1.87104 0.00032 0.00000 -0.03658 -0.03651 1.83453 A29 1.79706 -0.00021 0.00000 0.01491 0.01486 1.81192 A30 1.94510 -0.00020 0.00000 0.00074 0.00082 1.94592 A31 1.95608 0.00000 0.00000 -0.00766 -0.00781 1.94827 A32 1.95036 0.00015 0.00000 0.00835 0.00842 1.95878 D1 0.67912 -0.00040 0.00000 -0.02517 -0.02538 0.65374 D2 -2.36992 0.00005 0.00000 -0.00759 -0.00735 -2.37727 D3 -2.09604 -0.00045 0.00000 -0.05360 -0.05385 -2.14989 D4 1.13811 0.00000 0.00000 -0.03603 -0.03582 1.10229 D5 0.60907 0.00017 0.00000 -0.05256 -0.05257 0.55650 D6 -2.47014 0.00009 0.00000 -0.06340 -0.06338 -2.53351 D7 -2.87545 0.00025 0.00000 -0.02532 -0.02534 -2.90079 D8 0.32853 0.00017 0.00000 -0.03616 -0.03615 0.29239 D9 -2.66186 -0.00008 0.00000 -0.00945 -0.00943 -2.67129 D10 0.36552 -0.00023 0.00000 0.00013 0.00055 0.36607 D11 0.58073 0.00009 0.00000 0.00335 0.00293 0.58365 D12 -2.67507 -0.00006 0.00000 0.01293 0.01290 -2.66217 D13 1.04539 0.00007 0.00000 0.00621 0.00638 1.05178 D14 -2.48622 -0.00005 0.00000 0.01743 0.01769 -2.46854 D15 -2.20886 0.00027 0.00000 0.02264 0.02239 -2.18648 D16 0.54270 0.00015 0.00000 0.03386 0.03369 0.57640 D17 0.31615 0.00003 0.00000 0.06004 0.06009 0.37624 D18 -2.83139 0.00000 0.00000 0.06061 0.06066 -2.77073 D19 3.09334 0.00009 0.00000 0.07893 0.07889 -3.11096 D20 -0.05420 0.00006 0.00000 0.07950 0.07946 0.02526 D21 -3.02090 -0.00017 0.00000 0.04586 0.04590 -2.97500 D22 0.17934 -0.00024 0.00000 0.03632 0.03629 0.21563 D23 -0.65158 -0.00002 0.00000 0.42230 0.42250 -0.22908 D24 1.47633 -0.00008 0.00000 0.41187 0.41187 1.88820 D25 -2.74758 0.00012 0.00000 0.41280 0.41261 -2.33496 D26 -3.10580 0.00044 0.00000 0.03427 0.03427 -3.07153 D27 0.03042 0.00041 0.00000 0.03475 0.03475 0.06517 D28 -0.35624 0.00006 0.00000 0.04372 0.04372 -0.31252 D29 1.76439 -0.00027 0.00000 0.03892 0.03892 1.80331 D30 -2.45618 -0.00012 0.00000 0.03886 0.03885 -2.41733 Item Value Threshold Converged? Maximum Force 0.009059 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 1.031340 0.001800 NO RMS Displacement 0.176501 0.001200 NO Predicted change in Energy=-1.272957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342099 1.433864 0.896809 2 1 0 1.520623 1.859368 1.888978 3 6 0 1.398452 2.263421 -0.256837 4 1 0 2.079241 3.076347 -0.434408 5 6 0 0.298080 1.875909 -1.004520 6 1 0 0.117985 1.912953 -2.067479 7 6 0 -0.550019 1.256186 -0.045981 8 1 0 -0.945348 1.778935 0.826172 9 6 0 1.459730 -0.044383 0.881990 10 8 0 1.190837 -0.803299 1.786906 11 8 0 1.993241 -0.471922 -0.310374 12 6 0 -1.327128 0.028739 -0.423252 13 8 0 -1.130863 -0.770620 -1.309221 14 8 0 -2.384037 -0.084077 0.451856 15 6 0 -3.235502 -1.255437 0.339553 16 1 0 -3.114131 -1.751098 -0.631157 17 1 0 -2.952173 -1.923635 1.159656 18 1 0 -4.246528 -0.856709 0.469306 19 6 0 1.976289 -1.904375 -0.569043 20 1 0 1.741002 -2.484672 0.331821 21 1 0 1.215761 -2.045536 -1.348646 22 1 0 2.985600 -2.116029 -0.932583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094223 0.000000 3 C 1.422055 2.186940 0.000000 4 H 2.239033 2.681644 1.075106 0.000000 5 C 2.213692 3.141212 1.385645 2.222299 0.000000 6 H 3.242683 4.198073 2.245184 2.804806 1.078744 7 C 2.121446 2.897491 2.203525 3.221315 1.422015 8 H 2.314407 2.686454 2.626982 3.524270 2.215163 9 C 1.482994 2.154530 2.574226 3.443204 2.931872 10 O 2.412478 2.684953 3.691173 4.557976 3.970797 11 O 2.348041 3.239665 2.799775 3.551477 2.977871 12 C 3.292676 4.099670 3.528496 4.570710 2.528085 13 O 3.980184 4.916878 4.087829 5.086179 3.023051 14 O 4.047990 4.592240 4.507795 5.540270 3.627166 15 C 5.338288 5.892661 5.849066 6.899990 4.908978 16 H 5.686533 6.392768 6.051436 7.093239 4.993772 17 H 5.457349 5.903298 6.202082 7.270212 5.448333 18 H 6.054935 6.530893 6.490631 7.503397 5.503892 19 C 3.700643 4.518325 4.219229 4.983605 4.158915 20 H 3.979102 4.619955 4.796691 5.623739 4.783565 21 H 4.142977 5.081676 4.448879 5.274003 4.042065 22 H 4.318508 5.090299 4.706936 5.294377 4.812848 6 7 8 9 10 6 H 0.000000 7 C 2.228010 0.000000 8 H 3.085750 1.090963 0.000000 9 C 3.785606 2.567431 3.018609 0.000000 10 O 4.835837 3.260603 3.486291 1.211251 0.000000 11 O 3.505942 3.086168 3.872131 1.374466 2.269856 12 C 2.888269 1.500953 2.184033 3.078243 3.452134 13 O 3.055509 2.457864 3.330847 3.469870 3.870059 14 O 4.073732 2.325461 2.383433 3.867963 3.883216 15 C 5.203689 3.697122 3.832626 4.879149 4.678861 16 H 5.092628 3.995104 4.391874 5.111037 5.027733 17 H 5.878748 4.163552 4.224640 4.803496 4.337410 18 H 5.758062 4.288825 4.239311 5.778543 5.594985 19 C 4.502288 4.079825 4.904014 2.414933 2.716578 20 H 5.265921 4.402900 5.063516 2.517302 2.290626 21 H 4.170307 3.964377 4.901713 3.006638 3.372753 22 H 5.073844 4.965732 5.806574 3.148439 3.512841 11 12 13 14 15 11 O 0.000000 12 C 3.359800 0.000000 13 O 3.293470 1.209312 0.000000 14 O 4.460044 1.376808 2.267858 0.000000 15 C 5.326919 2.423401 2.717169 1.452477 0.000000 16 H 5.274888 2.530696 2.313970 2.117761 1.096672 17 H 5.359626 2.993014 3.277494 2.051276 1.095140 18 H 6.300054 3.178611 3.588584 2.016466 1.094528 19 C 1.455720 3.830241 3.389345 4.834063 5.330050 20 H 2.127722 4.037424 3.725400 4.774224 5.126078 21 H 2.039300 3.409583 2.670882 4.477463 4.825766 22 H 2.018665 4.843456 4.347097 5.905803 6.407891 16 17 18 19 20 16 H 0.000000 17 H 1.806381 0.000000 18 H 1.814738 1.813909 0.000000 19 C 5.093106 5.222883 6.395250 0.000000 20 H 5.003776 4.798538 6.206422 1.097114 0.000000 21 H 4.398800 4.866016 5.878338 1.098231 1.814577 22 H 6.118067 6.298542 7.473610 1.093466 1.812082 21 22 21 H 0.000000 22 H 1.819453 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.621818 0.996637 0.887603 2 1 0 1.932443 1.284474 1.896555 3 6 0 1.824059 1.886381 -0.203128 4 1 0 2.667277 2.534860 -0.359054 5 6 0 0.635681 1.824692 -0.913034 6 1 0 0.427966 1.991887 -1.958304 7 6 0 -0.295089 1.335450 0.044272 8 1 0 -0.524375 1.858557 0.973781 9 6 0 1.393031 -0.462790 0.757212 10 8 0 0.990917 -1.214472 1.617681 11 8 0 1.766269 -0.897850 -0.492017 12 6 0 -1.349516 0.353935 -0.377239 13 8 0 -1.378356 -0.390950 -1.329473 14 8 0 -2.369025 0.411047 0.546308 15 6 0 -3.472448 -0.521613 0.397001 16 1 0 -3.506998 -0.947657 -0.612940 17 1 0 -3.320067 -1.303928 1.148065 18 1 0 -4.357740 0.084503 0.613500 19 6 0 1.407816 -2.261493 -0.854108 20 1 0 1.079601 -2.847230 0.013560 21 1 0 0.605617 -2.158950 -1.597123 22 1 0 2.325722 -2.665914 -1.289493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2723286 0.7536723 0.6296379 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.4381383669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999477 0.013867 -0.004991 0.028795 Ang= 3.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.149773841815 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9962 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 0.000704348 0.000441497 -0.000048781 2 1 0.000907077 0.000172887 0.000405758 3 6 0.001416980 0.001191287 0.000452682 4 1 0.001116387 0.000144673 0.001267780 5 6 -0.005991137 -0.002262940 -0.001833460 6 1 0.001676253 0.000240478 0.000246538 7 6 -0.005119202 -0.009348131 -0.003943726 8 1 0.000100052 0.000860155 0.001195092 9 6 0.000529374 0.001155996 0.000109994 10 8 -0.000576284 -0.000666562 0.000016723 11 8 -0.000214136 -0.000724764 0.000858597 12 6 0.003193363 0.006918121 0.001391900 13 8 -0.000365195 0.001103769 0.001197262 14 8 0.001635722 0.000629585 -0.000465792 15 6 -0.000047128 -0.000207212 -0.000161187 16 1 -0.000066095 0.000253660 -0.000120552 17 1 0.000151998 0.000151040 0.000047785 18 1 -0.000174988 -0.000188084 -0.000070033 19 6 0.001077228 0.000226137 -0.000529449 20 1 0.000198399 0.000788418 -0.000219782 21 1 -0.000259299 -0.000098444 0.000459719 22 1 0.000106284 -0.000781566 -0.000257066 ------------------------------------------------------------------- Cartesian Forces: Max 0.009348131 RMS 0.001985099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009780621 RMS 0.001645132 Search for a saddle point. Step number 40 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11327 -0.00006 0.00024 0.00131 0.00538 Eigenvalues --- 0.01484 0.01568 0.01744 0.02965 0.04004 Eigenvalues --- 0.04666 0.05091 0.05990 0.05992 0.06028 Eigenvalues --- 0.06041 0.06048 0.07997 0.08734 0.10295 Eigenvalues --- 0.10863 0.11262 0.11334 0.11385 0.12029 Eigenvalues --- 0.13151 0.13782 0.14212 0.14316 0.14645 Eigenvalues --- 0.14778 0.14927 0.16422 0.16829 0.17996 Eigenvalues --- 0.21090 0.21426 0.24842 0.25821 0.25892 Eigenvalues --- 0.26053 0.26250 0.26266 0.26764 0.26959 Eigenvalues --- 0.27654 0.27676 0.33340 0.34837 0.35772 Eigenvalues --- 0.37210 0.37906 0.40335 0.50349 0.51100 Eigenvalues --- 0.74338 0.91701 0.92614 1.33839 1.72020 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 0.41356 0.40897 0.34258 0.33305 -0.24151 D2 D14 A5 A8 D5 1 0.17967 0.17814 -0.17576 -0.17419 0.15050 RFO step: Lambda0=1.116969881D-04 Lambda=-1.31134476D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13402225 RMS(Int)= 0.00492065 Iteration 2 RMS(Cart)= 0.00760710 RMS(Int)= 0.00003812 Iteration 3 RMS(Cart)= 0.00003539 RMS(Int)= 0.00003104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06778 0.00058 0.00000 0.00461 0.00461 2.07239 R2 2.68729 0.00025 0.00000 0.00141 0.00141 2.68871 R3 2.80245 0.00016 0.00000 -0.00203 -0.00203 2.80042 R4 2.03166 0.00061 0.00000 0.00139 0.00139 2.03305 R5 2.61849 0.00585 0.00000 0.00306 0.00306 2.62155 R6 2.03853 -0.00051 0.00000 -0.00243 -0.00243 2.03610 R7 2.68722 -0.00029 0.00000 0.00108 0.00108 2.68830 R8 2.06162 0.00133 0.00000 0.01043 0.01043 2.07205 R9 2.83639 -0.00978 0.00000 -0.03160 -0.03160 2.80479 R10 2.28893 0.00056 0.00000 0.00000 0.00000 2.28893 R11 2.59736 0.00027 0.00000 0.00167 0.00167 2.59903 R12 2.75091 -0.00005 0.00000 -0.00135 -0.00135 2.74956 R13 2.28527 -0.00167 0.00000 -0.00017 -0.00017 2.28510 R14 2.60179 -0.00169 0.00000 0.00055 0.00055 2.60233 R15 2.74478 0.00010 0.00000 0.00082 0.00082 2.74560 R16 2.07241 -0.00002 0.00000 -0.00012 -0.00012 2.07229 R17 2.06952 -0.00002 0.00000 -0.00007 -0.00007 2.06945 R18 2.06836 0.00008 0.00000 0.00007 0.00007 2.06843 R19 2.07325 -0.00064 0.00000 -0.00134 -0.00134 2.07190 R20 2.07536 -0.00013 0.00000 -0.00195 -0.00195 2.07341 R21 2.06635 0.00033 0.00000 0.00015 0.00015 2.06650 A1 2.09703 -0.00047 0.00000 -0.00695 -0.00705 2.08998 A2 1.96464 -0.00088 0.00000 -0.00747 -0.00758 1.95706 A3 2.17759 0.00115 0.00000 0.00678 0.00668 2.18427 A4 2.21452 -0.00390 0.00000 -0.01839 -0.01840 2.19612 A5 1.81639 0.00478 0.00000 -0.00283 -0.00283 1.81356 A6 2.24619 -0.00090 0.00000 0.02166 0.02166 2.26785 A7 2.28454 -0.00308 0.00000 -0.01563 -0.01563 2.26891 A8 1.80470 0.00324 0.00000 -0.00272 -0.00273 1.80197 A9 2.18904 -0.00004 0.00000 0.01753 0.01751 2.20655 A10 2.14858 -0.00035 0.00000 -0.01340 -0.01341 2.13517 A11 2.08949 -0.00002 0.00000 0.00559 0.00557 2.09506 A12 1.98797 0.00016 0.00000 0.00375 0.00371 1.99168 A13 2.21364 0.00013 0.00000 0.00939 0.00937 2.22301 A14 1.92785 0.00048 0.00000 -0.00492 -0.00494 1.92292 A15 2.14050 -0.00064 0.00000 -0.00490 -0.00491 2.13559 A16 2.04397 0.00033 0.00000 -0.00038 -0.00038 2.04359 A17 2.26617 0.00032 0.00000 0.00114 0.00113 2.26731 A18 1.88041 -0.00048 0.00000 0.00264 0.00264 1.88305 A19 2.13659 0.00016 0.00000 -0.00376 -0.00376 2.13282 A20 2.05663 -0.00098 0.00000 -0.00505 -0.00505 2.05159 A21 1.94771 -0.00029 0.00000 -0.00430 -0.00430 1.94341 A22 1.85719 -0.00031 0.00000 0.00214 0.00214 1.85933 A23 1.81166 0.00045 0.00000 0.00054 0.00053 1.81219 A24 1.93740 0.00025 0.00000 0.00226 0.00226 1.93965 A25 1.95175 -0.00016 0.00000 -0.00148 -0.00148 1.95027 A26 1.95247 0.00004 0.00000 0.00078 0.00077 1.95324 A27 1.95742 -0.00123 0.00000 -0.01127 -0.01126 1.94616 A28 1.83453 0.00006 0.00000 0.01313 0.01313 1.84765 A29 1.81192 0.00149 0.00000 0.00322 0.00321 1.81513 A30 1.94592 -0.00011 0.00000 -0.00388 -0.00387 1.94206 A31 1.94827 -0.00014 0.00000 0.00101 0.00100 1.94927 A32 1.95878 0.00000 0.00000 -0.00139 -0.00142 1.95735 D1 0.65374 0.00023 0.00000 0.00651 0.00650 0.66023 D2 -2.37727 0.00026 0.00000 0.00073 0.00077 -2.37649 D3 -2.14989 0.00118 0.00000 0.03657 0.03653 -2.11336 D4 1.10229 0.00121 0.00000 0.03079 0.03081 1.13310 D5 0.55650 0.00067 0.00000 0.09174 0.09172 0.64822 D6 -2.53351 0.00124 0.00000 0.10147 0.10148 -2.43203 D7 -2.90079 -0.00018 0.00000 0.06350 0.06349 -2.83730 D8 0.29239 0.00039 0.00000 0.07323 0.07325 0.36563 D9 -2.67129 -0.00039 0.00000 0.00543 0.00540 -2.66589 D10 0.36607 0.00097 0.00000 -0.00192 -0.00184 0.36423 D11 0.58365 -0.00011 0.00000 0.00305 0.00297 0.58662 D12 -2.66217 0.00125 0.00000 -0.00430 -0.00428 -2.66644 D13 1.05178 -0.00130 0.00000 -0.00483 -0.00480 1.04698 D14 -2.46854 -0.00194 0.00000 -0.01686 -0.01677 -2.48531 D15 -2.18648 -0.00030 0.00000 -0.01416 -0.01425 -2.20072 D16 0.57640 -0.00093 0.00000 -0.02619 -0.02622 0.55017 D17 0.37624 0.00019 0.00000 -0.05799 -0.05797 0.31827 D18 -2.77073 0.00021 0.00000 -0.05429 -0.05426 -2.82499 D19 -3.11096 -0.00049 0.00000 -0.07262 -0.07265 3.09957 D20 0.02526 -0.00047 0.00000 -0.06892 -0.06894 -0.04368 D21 -2.97500 -0.00114 0.00000 -0.08694 -0.08690 -3.06190 D22 0.21563 -0.00063 0.00000 -0.07819 -0.07822 0.13740 D23 -0.22908 -0.00017 0.00000 -0.11383 -0.11381 -0.34289 D24 1.88820 -0.00095 0.00000 -0.11649 -0.11654 1.77166 D25 -2.33496 -0.00027 0.00000 -0.11109 -0.11106 -2.44603 D26 -3.07153 -0.00022 0.00000 -0.00836 -0.00836 -3.07989 D27 0.06517 -0.00020 0.00000 -0.00498 -0.00498 0.06019 D28 -0.31252 -0.00012 0.00000 -0.06747 -0.06747 -0.37999 D29 1.80331 -0.00018 0.00000 -0.06586 -0.06586 1.73745 D30 -2.41733 -0.00006 0.00000 -0.06380 -0.06380 -2.48113 Item Value Threshold Converged? Maximum Force 0.009781 0.000450 NO RMS Force 0.001645 0.000300 NO Maximum Displacement 0.542626 0.001800 NO RMS Displacement 0.134837 0.001200 NO Predicted change in Energy=-6.759047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301393 1.385417 0.869652 2 1 0 1.494519 1.799555 1.866575 3 6 0 1.373052 2.231257 -0.272182 4 1 0 2.084058 3.024075 -0.424982 5 6 0 0.258800 1.878048 -1.019299 6 1 0 0.090808 1.935786 -2.082013 7 6 0 -0.594049 1.262391 -0.061505 8 1 0 -0.962035 1.794345 0.823869 9 6 0 1.420048 -0.091556 0.846083 10 8 0 1.085091 -0.869909 1.711590 11 8 0 2.057118 -0.497972 -0.303071 12 6 0 -1.410010 0.082676 -0.442843 13 8 0 -1.289741 -0.674168 -1.378226 14 8 0 -2.413758 -0.056733 0.489599 15 6 0 -3.296660 -1.203320 0.360121 16 1 0 -3.292320 -1.596952 -0.663392 17 1 0 -2.939503 -1.953725 1.073271 18 1 0 -4.279220 -0.809789 0.639029 19 6 0 2.163432 -1.931197 -0.530245 20 1 0 2.028147 -2.496640 0.399311 21 1 0 1.384576 -2.177316 -1.262814 22 1 0 3.169461 -2.060344 -0.938981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096661 0.000000 3 C 1.422802 2.185270 0.000000 4 H 2.230211 2.664252 1.075842 0.000000 5 C 2.213102 3.140292 1.387263 2.235656 0.000000 6 H 3.237398 4.192888 2.237619 2.811258 1.077458 7 C 2.115393 2.892777 2.202856 3.226128 1.422588 8 H 2.300526 2.668693 2.616267 3.514334 2.212400 9 C 1.481919 2.150175 2.578408 3.429821 2.950845 10 O 2.417052 2.705123 3.692628 4.552580 3.961285 11 O 2.343833 3.209753 2.813822 3.524260 3.064703 12 C 3.281993 4.088689 3.520079 4.567346 2.518052 13 O 4.001102 4.939651 4.093323 5.095900 3.006762 14 O 4.003321 4.540539 4.489447 5.527945 3.628046 15 C 5.301252 5.851672 5.831153 6.887625 4.902951 16 H 5.687437 6.391465 6.047638 7.093389 4.981240 17 H 5.401530 5.863190 6.158121 7.229067 5.412068 18 H 6.001279 6.453806 6.482781 7.504794 5.528846 19 C 3.701723 4.484496 4.244681 4.957026 4.286857 20 H 3.977406 4.571096 4.820069 5.582193 4.927570 21 H 4.152998 5.061686 4.518517 5.314669 4.215762 22 H 4.316723 5.057212 4.699951 5.224329 4.897890 6 7 8 9 10 6 H 0.000000 7 C 2.237173 0.000000 8 H 3.093968 1.096483 0.000000 9 C 3.801412 2.591037 3.038328 0.000000 10 O 4.822026 3.241925 3.475201 1.211252 0.000000 11 O 3.599192 3.191539 3.954744 1.375350 2.267604 12 C 2.893673 1.484229 2.176017 3.114629 3.431403 13 O 3.035307 2.442950 3.324180 3.553863 3.901936 14 O 4.105626 2.314118 2.376073 3.850501 3.794267 15 C 5.224265 3.682608 3.827732 4.870269 4.597541 16 H 5.092963 3.977282 4.375279 5.172151 5.032977 17 H 5.853793 4.139115 4.245069 4.746048 4.216571 18 H 5.834329 4.285459 4.221302 5.748076 5.470817 19 C 4.653741 4.245283 5.047953 2.414783 2.704621 20 H 5.436603 4.606363 5.247284 2.520678 2.292964 21 H 4.388909 4.146044 5.063094 2.966327 3.262833 22 H 5.172395 5.096522 5.919081 3.181670 3.575927 11 12 13 14 15 11 O 0.000000 12 C 3.518190 0.000000 13 O 3.519725 1.209223 0.000000 14 O 4.561989 1.377096 2.265704 0.000000 15 C 5.440614 2.420328 2.707320 1.452909 0.000000 16 H 5.473031 2.532367 2.317939 2.115074 1.096606 17 H 5.383285 2.963930 3.220065 2.053207 1.095104 18 H 6.413576 3.193635 3.608974 2.017268 1.094568 19 C 1.455007 4.102781 3.771418 5.050185 5.579890 20 H 2.118691 4.379842 4.182036 5.068710 5.479762 21 H 2.047831 3.686411 3.069975 4.689900 5.049412 22 H 2.020567 5.080378 4.690298 6.101444 6.650780 16 17 18 19 20 16 H 0.000000 17 H 1.807696 0.000000 18 H 1.813807 1.814386 0.000000 19 C 5.467602 5.348992 6.643231 0.000000 20 H 5.499650 5.042472 6.533438 1.096405 0.000000 21 H 4.750735 4.919853 6.129088 1.097200 1.810749 22 H 6.484234 6.432726 7.716012 1.093543 1.812174 21 22 21 H 0.000000 22 H 1.817790 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503695 1.050466 0.920711 2 1 0 1.787538 1.321945 1.944624 3 6 0 1.673480 1.992261 -0.132170 4 1 0 2.494664 2.679508 -0.236027 5 6 0 0.496815 1.894067 -0.860398 6 1 0 0.309435 2.089451 -1.903293 7 6 0 -0.413703 1.316781 0.067746 8 1 0 -0.668726 1.801188 1.017793 9 6 0 1.390012 -0.416384 0.743192 10 8 0 0.962840 -1.222433 1.540023 11 8 0 1.922710 -0.790256 -0.468434 12 6 0 -1.414142 0.322163 -0.393551 13 8 0 -1.440187 -0.340256 -1.404858 14 8 0 -2.400165 0.238488 0.564129 15 6 0 -3.454307 -0.740211 0.359493 16 1 0 -3.540745 -1.018725 -0.697627 17 1 0 -3.198128 -1.607777 0.976707 18 1 0 -4.355120 -0.233861 0.720356 19 6 0 1.797814 -2.190569 -0.843358 20 1 0 1.602809 -2.824572 0.029635 21 1 0 0.969415 -2.236059 -1.561363 22 1 0 2.759273 -2.426876 -1.307677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2674998 0.7344884 0.6118293 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4252387532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999250 -0.015488 0.008310 -0.034495 Ang= -4.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150380706938 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9962 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 -0.000017347 0.000380246 0.001314733 2 1 0.000099331 -0.000089537 -0.000088708 3 6 0.000919360 0.000116954 0.000042660 4 1 -0.000233749 0.000208761 -0.000116434 5 6 -0.000799836 -0.000542639 -0.000566796 6 1 0.000032777 0.000011757 -0.000058861 7 6 -0.000081525 0.000329917 0.000060495 8 1 0.000334590 -0.000057166 -0.000031504 9 6 -0.000058311 -0.000429436 -0.000428986 10 8 -0.000132820 0.000133474 0.000090318 11 8 0.000572523 0.000161960 0.000087437 12 6 -0.000159281 -0.000317397 -0.000213878 13 8 0.000046391 0.000115697 -0.000038274 14 8 -0.000292562 0.000232017 0.000038022 15 6 0.000126031 -0.000131452 -0.000006144 16 1 -0.000065641 -0.000042049 -0.000036264 17 1 -0.000028884 -0.000053085 -0.000051715 18 1 0.000136836 0.000077180 0.000067948 19 6 -0.000797467 0.000017855 -0.000221172 20 1 0.000078018 -0.000180777 0.000081269 21 1 0.000261601 -0.000213757 0.000234827 22 1 0.000059968 0.000271477 -0.000158972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314733 RMS 0.000315091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001150088 RMS 0.000248778 Search for a saddle point. Step number 41 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.11278 0.00000 0.00018 0.00120 0.00586 Eigenvalues --- 0.01484 0.01571 0.01746 0.02985 0.04010 Eigenvalues --- 0.04667 0.05095 0.05991 0.06001 0.06028 Eigenvalues --- 0.06042 0.06048 0.08001 0.08746 0.10303 Eigenvalues --- 0.10916 0.11277 0.11337 0.11394 0.12032 Eigenvalues --- 0.13157 0.13788 0.14225 0.14324 0.14660 Eigenvalues --- 0.14831 0.14945 0.16426 0.16856 0.17994 Eigenvalues --- 0.21093 0.21427 0.24844 0.25822 0.25893 Eigenvalues --- 0.26055 0.26258 0.26267 0.26764 0.26960 Eigenvalues --- 0.27655 0.27676 0.33361 0.34855 0.35775 Eigenvalues --- 0.37214 0.37917 0.40336 0.50354 0.51102 Eigenvalues --- 0.74344 0.91701 0.92615 1.33868 1.72034 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.41233 -0.40942 -0.34168 -0.33308 0.24082 D14 D2 A5 A8 A3 1 -0.18015 -0.17953 0.17560 0.17449 0.14908 RFO step: Lambda0=4.361437275D-06 Lambda=-4.21081102D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08406221 RMS(Int)= 0.06114563 Iteration 2 RMS(Cart)= 0.07404875 RMS(Int)= 0.02422319 Iteration 3 RMS(Cart)= 0.04651761 RMS(Int)= 0.00267702 Iteration 4 RMS(Cart)= 0.00278914 RMS(Int)= 0.00009204 Iteration 5 RMS(Cart)= 0.00000679 RMS(Int)= 0.00009192 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07239 -0.00010 0.00000 -0.00573 -0.00573 2.06666 R2 2.68871 0.00070 0.00000 0.00377 0.00377 2.69248 R3 2.80042 0.00024 0.00000 0.00694 0.00694 2.80736 R4 2.03305 0.00002 0.00000 -0.00121 -0.00121 2.03184 R5 2.62155 0.00115 0.00000 0.00302 0.00302 2.62457 R6 2.03610 0.00005 0.00000 0.00011 0.00011 2.03621 R7 2.68830 -0.00022 0.00000 0.00121 0.00121 2.68951 R8 2.07205 -0.00017 0.00000 -0.00461 -0.00461 2.06744 R9 2.80479 0.00029 0.00000 0.01015 0.01015 2.81494 R10 2.28893 0.00002 0.00000 -0.00132 -0.00132 2.28761 R11 2.59903 0.00004 0.00000 0.00073 0.00073 2.59976 R12 2.74956 0.00008 0.00000 0.00016 0.00016 2.74973 R13 2.28510 -0.00004 0.00000 -0.00010 -0.00010 2.28501 R14 2.60233 0.00009 0.00000 -0.00013 -0.00013 2.60220 R15 2.74560 0.00002 0.00000 0.00054 0.00054 2.74614 R16 2.07229 0.00005 0.00000 -0.00109 -0.00109 2.07120 R17 2.06945 -0.00001 0.00000 -0.00052 -0.00052 2.06892 R18 2.06843 -0.00008 0.00000 0.00011 0.00011 2.06855 R19 2.07190 0.00015 0.00000 -0.00260 -0.00260 2.06930 R20 2.07341 -0.00029 0.00000 -0.00399 -0.00399 2.06942 R21 2.06650 0.00008 0.00000 0.00393 0.00393 2.07042 A1 2.08998 0.00030 0.00000 0.01126 0.01126 2.10124 A2 1.95706 0.00024 0.00000 0.00910 0.00911 1.96617 A3 2.18427 -0.00057 0.00000 -0.02060 -0.02060 2.16367 A4 2.19612 -0.00006 0.00000 0.01276 0.01274 2.20886 A5 1.81356 0.00061 0.00000 -0.00304 -0.00305 1.81051 A6 2.26785 -0.00056 0.00000 -0.01066 -0.01067 2.25718 A7 2.26891 -0.00017 0.00000 0.00410 0.00409 2.27300 A8 1.80197 0.00033 0.00000 -0.00358 -0.00358 1.79838 A9 2.20655 -0.00014 0.00000 0.00002 0.00001 2.20656 A10 2.13517 0.00003 0.00000 0.00076 0.00076 2.13593 A11 2.09506 -0.00032 0.00000 -0.00492 -0.00492 2.09014 A12 1.99168 0.00028 0.00000 0.00400 0.00400 1.99568 A13 2.22301 -0.00017 0.00000 -0.00125 -0.00126 2.22176 A14 1.92292 -0.00010 0.00000 -0.00033 -0.00034 1.92258 A15 2.13559 0.00028 0.00000 0.00193 0.00193 2.13752 A16 2.04359 0.00017 0.00000 -0.01224 -0.01224 2.03135 A17 2.26731 -0.00016 0.00000 -0.00344 -0.00344 2.26387 A18 1.88305 0.00008 0.00000 0.00194 0.00194 1.88499 A19 2.13282 0.00009 0.00000 0.00150 0.00150 2.13432 A20 2.05159 -0.00009 0.00000 -0.00568 -0.00568 2.04590 A21 1.94341 0.00013 0.00000 -0.00363 -0.00364 1.93977 A22 1.85933 0.00012 0.00000 0.01506 0.01507 1.87440 A23 1.81219 -0.00026 0.00000 -0.01279 -0.01279 1.79940 A24 1.93965 -0.00004 0.00000 -0.00272 -0.00272 1.93694 A25 1.95027 0.00005 0.00000 0.00529 0.00526 1.95554 A26 1.95324 0.00000 0.00000 -0.00138 -0.00135 1.95190 A27 1.94616 0.00022 0.00000 -0.01408 -0.01424 1.93192 A28 1.84765 0.00049 0.00000 0.04895 0.04902 1.89667 A29 1.81513 -0.00055 0.00000 -0.03792 -0.03795 1.77718 A30 1.94206 -0.00013 0.00000 -0.00020 -0.00027 1.94179 A31 1.94927 0.00007 0.00000 0.01143 0.01110 1.96037 A32 1.95735 -0.00009 0.00000 -0.00896 -0.00867 1.94869 D1 0.66023 -0.00019 0.00000 -0.01338 -0.01343 0.64681 D2 -2.37649 -0.00009 0.00000 -0.00374 -0.00370 -2.38019 D3 -2.11336 -0.00014 0.00000 -0.01475 -0.01479 -2.12815 D4 1.13310 -0.00004 0.00000 -0.00510 -0.00506 1.12804 D5 0.64822 0.00004 0.00000 0.00360 0.00360 0.65182 D6 -2.43203 -0.00003 0.00000 -0.00292 -0.00292 -2.43495 D7 -2.83730 0.00002 0.00000 0.00585 0.00585 -2.83145 D8 0.36563 -0.00005 0.00000 -0.00068 -0.00067 0.36496 D9 -2.66589 -0.00017 0.00000 -0.00361 -0.00358 -2.66946 D10 0.36423 0.00002 0.00000 0.00143 0.00148 0.36571 D11 0.58662 -0.00010 0.00000 0.00457 0.00453 0.59115 D12 -2.66644 0.00008 0.00000 0.00962 0.00958 -2.65686 D13 1.04698 -0.00032 0.00000 0.00185 0.00185 1.04883 D14 -2.48531 -0.00031 0.00000 0.00219 0.00219 -2.48312 D15 -2.20072 -0.00015 0.00000 0.00702 0.00701 -2.19371 D16 0.55017 -0.00014 0.00000 0.00736 0.00735 0.55753 D17 0.31827 -0.00003 0.00000 0.00786 0.00786 0.32613 D18 -2.82499 -0.00002 0.00000 0.00674 0.00675 -2.81824 D19 3.09957 -0.00005 0.00000 0.00768 0.00768 3.10725 D20 -0.04368 -0.00004 0.00000 0.00656 0.00656 -0.03712 D21 -3.06190 -0.00001 0.00000 0.04202 0.04202 -3.01988 D22 0.13740 -0.00006 0.00000 0.03601 0.03600 0.17340 D23 -0.34289 -0.00032 0.00000 -0.53011 -0.52988 -0.87277 D24 1.77166 -0.00005 0.00000 -0.50744 -0.50712 1.26454 D25 -2.44603 -0.00019 0.00000 -0.51351 -0.51406 -2.96008 D26 -3.07989 0.00002 0.00000 0.00662 0.00663 -3.07326 D27 0.06019 0.00003 0.00000 0.00561 0.00560 0.06580 D28 -0.37999 -0.00014 0.00000 -0.15589 -0.15587 -0.53586 D29 1.73745 -0.00004 0.00000 -0.15173 -0.15170 1.58576 D30 -2.48113 -0.00010 0.00000 -0.15268 -0.15273 -2.63386 Item Value Threshold Converged? Maximum Force 0.001150 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.863559 0.001800 NO RMS Displacement 0.187001 0.001200 NO Predicted change in Energy=-3.940606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288581 1.399380 0.903710 2 1 0 1.453617 1.818458 1.900287 3 6 0 1.396632 2.225054 -0.252420 4 1 0 2.102683 3.021034 -0.407234 5 6 0 0.301951 1.857069 -1.023907 6 1 0 0.158486 1.894625 -2.091167 7 6 0 -0.575727 1.263648 -0.073586 8 1 0 -0.965985 1.814443 0.787377 9 6 0 1.402852 -0.081615 0.879669 10 8 0 1.037906 -0.859429 1.732464 11 8 0 2.066966 -0.487473 -0.254737 12 6 0 -1.381243 0.070256 -0.455521 13 8 0 -1.225147 -0.707272 -1.368310 14 8 0 -2.417213 -0.049482 0.443719 15 6 0 -3.284575 -1.207539 0.308207 16 1 0 -3.356958 -1.526961 -0.737743 17 1 0 -2.867491 -2.003793 0.933240 18 1 0 -4.242872 -0.846303 0.694711 19 6 0 2.118135 -1.921511 -0.496007 20 1 0 2.457533 -2.452638 0.399426 21 1 0 1.124025 -2.260582 -0.805838 22 1 0 2.841054 -1.985439 -1.316792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093631 0.000000 3 C 1.424798 2.191510 0.000000 4 H 2.238549 2.681815 1.075202 0.000000 5 C 2.213284 3.143045 1.388860 2.231084 0.000000 6 H 3.239085 4.197008 2.241245 2.807905 1.077515 7 C 2.109306 2.884826 2.201473 3.220808 1.423228 8 H 2.295403 2.663279 2.613759 3.507090 2.211386 9 C 1.485591 2.157433 2.569511 3.431081 2.931567 10 O 2.419067 2.715153 3.685442 4.557417 3.939361 11 O 2.346933 3.215220 2.794128 3.512001 3.033773 12 C 3.277505 4.079519 3.521505 4.565869 2.519703 13 O 3.989847 4.923293 4.088700 5.089045 3.004411 14 O 4.005459 4.538074 4.494835 5.530068 3.630800 15 C 5.297585 5.843102 5.831869 6.885872 4.901991 16 H 5.730521 6.425937 6.075342 7.113450 4.992110 17 H 5.371721 5.849509 6.121412 7.193636 5.364890 18 H 5.973587 6.403464 6.491094 7.512433 5.560331 19 C 3.698065 4.491233 4.215910 4.943366 4.225503 20 H 4.056943 4.637099 4.840580 5.544159 5.024538 21 H 4.042889 4.906150 4.527859 5.386290 4.204570 22 H 4.335642 5.171480 4.576842 5.141717 4.614942 6 7 8 9 10 6 H 0.000000 7 C 2.237819 0.000000 8 H 3.091420 1.094044 0.000000 9 C 3.778868 2.575501 3.035612 0.000000 10 O 4.793573 3.220727 3.472514 1.210552 0.000000 11 O 3.562185 3.175385 3.947608 1.375735 2.268542 12 C 2.893860 1.489603 2.181610 3.091437 3.391736 13 O 3.034276 2.445932 3.327641 3.514432 3.841791 14 O 4.103587 2.320126 2.387128 3.844995 3.775543 15 C 5.218725 3.686515 3.838989 4.854508 4.564376 16 H 5.088945 3.995479 4.382662 5.230759 5.085504 17 H 5.788026 4.116073 4.268012 4.683318 4.147343 18 H 5.886065 4.300015 4.222102 5.700277 5.381795 19 C 4.576861 4.192920 5.011609 2.406103 2.694623 20 H 5.512474 4.820289 5.484428 2.639078 2.516077 21 H 4.455343 3.980647 4.848948 2.768858 2.900624 22 H 4.780243 4.876117 5.775826 3.243055 3.717149 11 12 13 14 15 11 O 0.000000 12 C 3.498789 0.000000 13 O 3.482293 1.209173 0.000000 14 O 4.559336 1.377027 2.266530 0.000000 15 C 5.429033 2.416343 2.702262 1.453195 0.000000 16 H 5.543716 2.556208 2.369415 2.112325 1.096029 17 H 5.297111 2.905043 3.110530 2.064392 1.094827 18 H 6.390953 3.217458 3.658149 2.007723 1.094628 19 C 1.455093 4.026714 3.662353 4.995694 5.508702 20 H 2.107687 4.672486 4.442221 5.435096 5.876257 21 H 2.082490 3.439752 2.871891 4.357835 4.667521 22 H 1.992755 4.774459 4.262670 5.873389 6.385067 16 17 18 19 20 16 H 0.000000 17 H 1.805306 0.000000 18 H 1.816608 1.813382 0.000000 19 C 5.494612 5.187098 6.560206 0.000000 20 H 5.996527 5.370503 6.896588 1.095028 0.000000 21 H 4.541151 4.361483 5.749384 1.095089 1.807703 22 H 6.241863 6.135998 7.451563 1.095621 1.819551 21 22 21 H 0.000000 22 H 1.812447 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522636 1.039278 0.927419 2 1 0 1.799912 1.317029 1.948204 3 6 0 1.725104 1.951610 -0.148085 4 1 0 2.552433 2.627948 -0.267046 5 6 0 0.551681 1.858095 -0.885151 6 1 0 0.372562 2.031551 -1.933420 7 6 0 -0.375821 1.325675 0.053914 8 1 0 -0.627401 1.841045 0.985597 9 6 0 1.374937 -0.428741 0.753968 10 8 0 0.915472 -1.218639 1.547939 11 8 0 1.909847 -0.819826 -0.451673 12 6 0 -1.392934 0.333300 -0.392839 13 8 0 -1.413528 -0.359020 -1.383983 14 8 0 -2.395409 0.297268 0.550533 15 6 0 -3.456888 -0.675911 0.355696 16 1 0 -3.627648 -0.866552 -0.710033 17 1 0 -3.159813 -1.592704 0.875200 18 1 0 -4.320218 -0.199903 0.831392 19 6 0 1.699219 -2.208264 -0.832687 20 1 0 1.977550 -2.880532 -0.014351 21 1 0 0.649064 -2.339099 -1.114244 22 1 0 2.364891 -2.307294 -1.697244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2771229 0.7419758 0.6187809 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3521348605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.004361 -0.001114 0.009784 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150430851753 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9962 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 -0.000145937 -0.001581344 -0.001983303 2 1 0.000116255 0.000207375 0.000383798 3 6 -0.001373458 0.000363728 -0.000714989 4 1 0.000559784 -0.000247830 0.000522817 5 6 0.000261228 0.000551405 0.000527099 6 1 0.000324966 0.000002693 0.000188548 7 6 -0.001037766 -0.002892330 -0.001007435 8 1 -0.000563683 0.000228525 0.000418243 9 6 0.000153631 0.001631213 0.000851346 10 8 0.000135032 -0.000390355 -0.000161469 11 8 -0.000846612 -0.000755153 0.000664494 12 6 0.001399585 0.002377143 0.001017834 13 8 -0.000130227 0.000088146 0.000368891 14 8 0.000523717 -0.000098365 -0.000573992 15 6 -0.000132947 0.000148437 0.000157638 16 1 -0.000099165 0.000125446 -0.000032774 17 1 0.000202892 0.000083638 0.000049522 18 1 -0.000227674 -0.000171524 -0.000054478 19 6 0.001583179 0.000240098 -0.000593838 20 1 -0.000209349 0.000606110 -0.000141341 21 1 -0.000608017 0.000329062 0.000006755 22 1 0.000114566 -0.000846121 0.000106636 ------------------------------------------------------------------- Cartesian Forces: Max 0.002892330 RMS 0.000789876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003115102 RMS 0.000559722 Search for a saddle point. Step number 42 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 23 30 31 34 35 36 37 38 39 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.11268 0.00022 0.00069 0.00117 0.00573 Eigenvalues --- 0.01478 0.01565 0.01744 0.02997 0.04014 Eigenvalues --- 0.04666 0.05099 0.05991 0.06009 0.06028 Eigenvalues --- 0.06047 0.06048 0.08000 0.08748 0.10306 Eigenvalues --- 0.10969 0.11299 0.11334 0.11397 0.12036 Eigenvalues --- 0.13161 0.13789 0.14228 0.14347 0.14669 Eigenvalues --- 0.14897 0.14936 0.16433 0.16886 0.18000 Eigenvalues --- 0.21108 0.21446 0.24851 0.25826 0.25900 Eigenvalues --- 0.26056 0.26261 0.26266 0.26764 0.26961 Eigenvalues --- 0.27655 0.27676 0.33378 0.34940 0.35783 Eigenvalues --- 0.37216 0.37967 0.40341 0.50369 0.51104 Eigenvalues --- 0.74385 0.91703 0.92622 1.33898 1.72049 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.41230 -0.40960 -0.34140 -0.33352 0.24056 D14 D2 A5 A8 A3 1 -0.18076 -0.17979 0.17577 0.17428 0.15024 RFO step: Lambda0=3.833118964D-06 Lambda=-2.98844217D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08455283 RMS(Int)= 0.00585872 Iteration 2 RMS(Cart)= 0.00625922 RMS(Int)= 0.00002721 Iteration 3 RMS(Cart)= 0.00003105 RMS(Int)= 0.00001784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06666 0.00045 0.00000 0.00422 0.00422 2.07088 R2 2.69248 -0.00040 0.00000 -0.00155 -0.00155 2.69093 R3 2.80736 -0.00080 0.00000 -0.00512 -0.00512 2.80224 R4 2.03184 0.00011 0.00000 0.00084 0.00084 2.03268 R5 2.62457 -0.00112 0.00000 -0.00132 -0.00132 2.62324 R6 2.03621 -0.00023 0.00000 -0.00059 -0.00059 2.03562 R7 2.68951 0.00032 0.00000 -0.00063 -0.00063 2.68888 R8 2.06744 0.00065 0.00000 0.00432 0.00432 2.07177 R9 2.81494 -0.00312 0.00000 -0.01075 -0.01075 2.80419 R10 2.28761 0.00010 0.00000 0.00077 0.00077 2.28839 R11 2.59976 0.00011 0.00000 0.00015 0.00015 2.59991 R12 2.74973 -0.00019 0.00000 -0.00037 -0.00037 2.74936 R13 2.28501 -0.00035 0.00000 -0.00017 -0.00017 2.28483 R14 2.60220 -0.00050 0.00000 0.00087 0.00087 2.60308 R15 2.74614 -0.00001 0.00000 -0.00051 -0.00051 2.74563 R16 2.07120 0.00000 0.00000 -0.00086 -0.00086 2.07034 R17 2.06892 0.00004 0.00000 0.00020 0.00020 2.06913 R18 2.06855 0.00012 0.00000 0.00038 0.00038 2.06893 R19 2.06930 -0.00047 0.00000 0.00045 0.00045 2.06975 R20 2.06942 0.00045 0.00000 0.00260 0.00260 2.07202 R21 2.07042 0.00005 0.00000 -0.00203 -0.00203 2.06840 A1 2.10124 -0.00066 0.00000 -0.00735 -0.00735 2.09389 A2 1.96617 -0.00079 0.00000 -0.00563 -0.00563 1.96054 A3 2.16367 0.00142 0.00000 0.01230 0.01230 2.17597 A4 2.20886 -0.00066 0.00000 -0.00945 -0.00946 2.19940 A5 1.81051 -0.00008 0.00000 0.00125 0.00124 1.81175 A6 2.25718 0.00074 0.00000 0.00876 0.00876 2.26594 A7 2.27300 -0.00022 0.00000 -0.00441 -0.00441 2.26859 A8 1.79838 -0.00015 0.00000 0.00158 0.00157 1.79996 A9 2.20656 0.00038 0.00000 0.00251 0.00251 2.20907 A10 2.13593 -0.00004 0.00000 -0.00270 -0.00270 2.13323 A11 2.09014 0.00052 0.00000 0.00468 0.00468 2.09482 A12 1.99568 -0.00052 0.00000 -0.00238 -0.00238 1.99330 A13 2.22176 0.00030 0.00000 0.00177 0.00177 2.22353 A14 1.92258 0.00037 0.00000 0.00046 0.00046 1.92304 A15 2.13752 -0.00069 0.00000 -0.00246 -0.00247 2.13505 A16 2.03135 0.00011 0.00000 0.00415 0.00415 2.03549 A17 2.26387 0.00031 0.00000 0.00295 0.00295 2.26682 A18 1.88499 -0.00023 0.00000 0.00041 0.00041 1.88540 A19 2.13432 -0.00008 0.00000 -0.00336 -0.00336 2.13096 A20 2.04590 0.00029 0.00000 -0.00199 -0.00199 2.04391 A21 1.93977 -0.00009 0.00000 -0.00673 -0.00673 1.93303 A22 1.87440 -0.00036 0.00000 0.00824 0.00824 1.88264 A23 1.79940 0.00046 0.00000 -0.00203 -0.00204 1.79736 A24 1.93694 0.00014 0.00000 0.00024 0.00025 1.93718 A25 1.95554 -0.00017 0.00000 -0.00060 -0.00061 1.95492 A26 1.95190 0.00004 0.00000 0.00095 0.00095 1.95285 A27 1.93192 -0.00086 0.00000 0.00234 0.00230 1.93423 A28 1.89667 -0.00091 0.00000 -0.01962 -0.01962 1.87705 A29 1.77718 0.00167 0.00000 0.01797 0.01797 1.79516 A30 1.94179 0.00024 0.00000 0.00000 -0.00004 1.94175 A31 1.96037 -0.00018 0.00000 -0.00407 -0.00411 1.95625 A32 1.94869 0.00008 0.00000 0.00397 0.00403 1.95272 D1 0.64681 0.00035 0.00000 0.00580 0.00578 0.65259 D2 -2.38019 0.00027 0.00000 0.00021 0.00022 -2.37996 D3 -2.12815 0.00060 0.00000 0.00942 0.00940 -2.11875 D4 1.12804 0.00052 0.00000 0.00382 0.00384 1.13188 D5 0.65182 0.00011 0.00000 0.01041 0.01041 0.66222 D6 -2.43495 0.00042 0.00000 0.01516 0.01517 -2.41979 D7 -2.83145 -0.00014 0.00000 0.00636 0.00636 -2.82509 D8 0.36496 0.00016 0.00000 0.01112 0.01112 0.37608 D9 -2.66946 0.00015 0.00000 0.00351 0.00353 -2.66594 D10 0.36571 0.00026 0.00000 0.00048 0.00050 0.36622 D11 0.59115 0.00020 0.00000 -0.00060 -0.00063 0.59052 D12 -2.65686 0.00031 0.00000 -0.00363 -0.00365 -2.66051 D13 1.04883 0.00015 0.00000 -0.00155 -0.00155 1.04729 D14 -2.48312 -0.00008 0.00000 -0.00323 -0.00323 -2.48634 D15 -2.19371 0.00020 0.00000 -0.00499 -0.00499 -2.19870 D16 0.55753 -0.00003 0.00000 -0.00667 -0.00668 0.55085 D17 0.32613 0.00013 0.00000 0.02992 0.02992 0.35605 D18 -2.81824 0.00015 0.00000 0.02954 0.02954 -2.78871 D19 3.10725 0.00000 0.00000 0.02814 0.02814 3.13539 D20 -0.03712 0.00002 0.00000 0.02776 0.02776 -0.00937 D21 -3.01988 -0.00027 0.00000 -0.01678 -0.01677 -3.03665 D22 0.17340 -0.00002 0.00000 -0.01244 -0.01245 0.16096 D23 -0.87277 0.00055 0.00000 0.18078 0.18079 -0.69198 D24 1.26454 -0.00031 0.00000 0.16929 0.16937 1.43391 D25 -2.96008 0.00023 0.00000 0.17450 0.17441 -2.78567 D26 -3.07326 -0.00005 0.00000 -0.00384 -0.00384 -3.07711 D27 0.06580 -0.00003 0.00000 -0.00418 -0.00418 0.06162 D28 -0.53586 -0.00005 0.00000 -0.14431 -0.14430 -0.68015 D29 1.58576 -0.00017 0.00000 -0.14276 -0.14277 1.44298 D30 -2.63386 -0.00006 0.00000 -0.13910 -0.13911 -2.77296 Item Value Threshold Converged? Maximum Force 0.003115 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.321697 0.001800 NO RMS Displacement 0.085403 0.001200 NO Predicted change in Energy=-1.711886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292224 1.392913 0.883336 2 1 0 1.470500 1.815389 1.878648 3 6 0 1.379660 2.225156 -0.268811 4 1 0 2.086761 3.021138 -0.421910 5 6 0 0.277218 1.857011 -1.027808 6 1 0 0.125036 1.899727 -2.093351 7 6 0 -0.586694 1.253796 -0.071553 8 1 0 -0.967388 1.800395 0.799221 9 6 0 1.415968 -0.084719 0.868037 10 8 0 1.060575 -0.861468 1.726398 11 8 0 2.083025 -0.493490 -0.263691 12 6 0 -1.394364 0.066401 -0.445403 13 8 0 -1.239238 -0.724041 -1.347077 14 8 0 -2.438700 -0.036875 0.446883 15 6 0 -3.313854 -1.188708 0.311324 16 1 0 -3.491668 -1.419021 -0.744907 17 1 0 -2.839611 -2.032946 0.822440 18 1 0 -4.227535 -0.864591 0.820035 19 6 0 2.165100 -1.928382 -0.489684 20 1 0 2.340911 -2.461244 0.450928 21 1 0 1.223998 -2.244041 -0.955433 22 1 0 3.011289 -2.018472 -1.178075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095862 0.000000 3 C 1.423979 2.188090 0.000000 4 H 2.232952 2.669490 1.075649 0.000000 5 C 2.213164 3.142155 1.388159 2.235342 0.000000 6 H 3.237260 4.194538 2.238064 2.810630 1.077202 7 C 2.112226 2.889760 2.202044 3.223913 1.422897 8 H 2.297599 2.666212 2.613379 3.508448 2.211398 9 C 1.482883 2.152840 2.574735 3.429326 2.943007 10 O 2.417984 2.712339 3.689162 4.554439 3.948345 11 O 2.345113 3.208695 2.808164 3.518190 3.060991 12 C 3.277642 4.082599 3.519463 4.566099 2.517870 13 O 3.983031 4.919012 4.088893 5.093581 3.010548 14 O 4.019276 4.556608 4.495428 5.530466 3.624600 15 C 5.311113 5.862691 5.832675 6.886733 4.895454 16 H 5.783058 6.478237 6.102174 7.137101 5.001691 17 H 5.367707 5.873867 6.092988 7.166681 5.316936 18 H 5.963897 6.385182 6.494055 7.517423 5.578031 19 C 3.698391 4.484115 4.232916 4.950604 4.264138 20 H 4.017617 4.591905 4.837807 5.557243 5.009273 21 H 4.075924 4.956990 4.524312 5.362007 4.209544 22 H 4.340754 5.139657 4.636523 5.179209 4.745218 6 7 8 9 10 6 H 0.000000 7 C 2.238627 0.000000 8 H 3.093578 1.096333 0.000000 9 C 3.791351 2.585557 3.039535 0.000000 10 O 4.805196 3.228074 3.472435 1.210961 0.000000 11 O 3.592890 3.196455 3.961907 1.375815 2.267436 12 C 2.895755 1.483915 2.176725 3.105789 3.406521 13 O 3.049971 2.442256 3.324646 3.516473 3.841130 14 O 4.095846 2.316147 2.380013 3.877902 3.816024 15 C 5.210265 3.681008 3.831277 4.888756 4.609246 16 H 5.090475 4.004526 4.372751 5.335432 5.209715 17 H 5.723363 4.083814 4.266176 4.680557 4.171445 18 H 5.922342 4.305602 4.210835 5.697335 5.365222 19 C 4.624718 4.227701 5.037611 2.409086 2.696164 20 H 5.513757 4.758716 5.406266 2.584061 2.413580 21 H 4.435469 4.036671 4.923256 2.832766 3.021660 22 H 4.951814 4.987746 5.858610 3.235896 3.685093 11 12 13 14 15 11 O 0.000000 12 C 3.526858 0.000000 13 O 3.502043 1.209082 0.000000 14 O 4.599936 1.377489 2.264773 0.000000 15 C 5.471770 2.415031 2.696339 1.452924 0.000000 16 H 5.671452 2.587443 2.432909 2.106996 1.095576 17 H 5.270858 2.846651 2.996871 2.070283 1.094936 18 H 6.413683 3.239588 3.694055 2.006062 1.094829 19 C 1.454896 4.080551 3.711479 5.064576 5.586382 20 H 2.109323 4.598334 4.366711 5.359316 5.797862 21 H 2.069024 3.529036 2.920842 4.500381 4.828096 22 H 2.005827 4.928821 4.446470 6.022424 6.550897 16 17 18 19 20 16 H 0.000000 17 H 1.805176 0.000000 18 H 1.816022 1.814219 0.000000 19 C 5.685385 5.174914 6.611565 0.000000 20 H 6.044437 5.211455 6.769787 1.095264 0.000000 21 H 4.791919 4.440531 5.896981 1.096464 1.809011 22 H 6.544877 6.183470 7.597661 1.094548 1.816344 21 22 21 H 0.000000 22 H 1.815174 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501580 1.064054 0.915263 2 1 0 1.782233 1.347738 1.935886 3 6 0 1.672344 1.990115 -0.152897 4 1 0 2.488178 2.681980 -0.265845 5 6 0 0.497202 1.874364 -0.882713 6 1 0 0.311961 2.051391 -1.928998 7 6 0 -0.411990 1.311144 0.055790 8 1 0 -0.668616 1.814241 0.995460 9 6 0 1.393145 -0.405436 0.748573 10 8 0 0.955042 -1.205630 1.544929 11 8 0 1.943665 -0.788796 -0.452604 12 6 0 -1.408621 0.305139 -0.387701 13 8 0 -1.413800 -0.400371 -1.369590 14 8 0 -2.420592 0.267275 0.546086 15 6 0 -3.468976 -0.718662 0.346564 16 1 0 -3.721647 -0.807122 -0.715800 17 1 0 -3.112282 -1.673797 0.745777 18 1 0 -4.300470 -0.315778 0.933891 19 6 0 1.792511 -2.187826 -0.822187 20 1 0 1.919904 -2.837064 0.050662 21 1 0 0.796260 -2.307168 -1.264312 22 1 0 2.586784 -2.331593 -1.561441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2790252 0.7341872 0.6112520 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7027872745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.000605 0.000676 -0.010099 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150578318723 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9962 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 0.000021282 0.000138433 -0.000009313 2 1 -0.000025138 -0.000013494 -0.000050736 3 6 -0.000052104 -0.000050348 0.000004406 4 1 -0.000023690 -0.000017987 -0.000033563 5 6 0.000143157 0.000108282 0.000082700 6 1 -0.000035561 -0.000017495 -0.000017938 7 6 0.000262455 0.000463534 0.000194368 8 1 0.000017575 -0.000046791 -0.000047772 9 6 -0.000024238 -0.000247009 -0.000010095 10 8 0.000011229 0.000021679 -0.000032334 11 8 0.000077464 0.000163175 -0.000097018 12 6 -0.000176639 -0.000465116 -0.000065489 13 8 -0.000019903 -0.000061466 -0.000058154 14 8 -0.000182054 0.000119496 0.000032483 15 6 0.000087734 -0.000073706 -0.000050305 16 1 0.000007438 -0.000008503 0.000007315 17 1 -0.000036130 -0.000013162 -0.000026220 18 1 0.000057443 0.000041038 0.000038560 19 6 -0.000058005 -0.000074246 0.000106619 20 1 0.000002193 -0.000060310 -0.000003304 21 1 -0.000024474 -0.000017577 -0.000015821 22 1 -0.000030033 0.000111575 0.000051611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465116 RMS 0.000115235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542569 RMS 0.000084836 Search for a saddle point. Step number 43 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 21 22 23 24 29 30 31 33 34 35 36 37 38 39 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.11268 0.00021 0.00071 0.00103 0.00563 Eigenvalues --- 0.01466 0.01578 0.01732 0.02997 0.04015 Eigenvalues --- 0.04666 0.05099 0.05992 0.06008 0.06030 Eigenvalues --- 0.06047 0.06050 0.08001 0.08748 0.10311 Eigenvalues --- 0.10972 0.11306 0.11333 0.11400 0.12032 Eigenvalues --- 0.13162 0.13790 0.14233 0.14352 0.14671 Eigenvalues --- 0.14901 0.14973 0.16442 0.16893 0.18005 Eigenvalues --- 0.21128 0.21455 0.24854 0.25827 0.25908 Eigenvalues --- 0.26056 0.26262 0.26266 0.26764 0.26960 Eigenvalues --- 0.27655 0.27676 0.33386 0.34979 0.35787 Eigenvalues --- 0.37219 0.38002 0.40343 0.50389 0.51106 Eigenvalues --- 0.74385 0.91705 0.92627 1.33899 1.72063 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.41193 -0.40955 -0.34191 -0.33306 0.24056 D14 D2 A5 A8 A3 1 -0.18078 -0.17957 0.17569 0.17438 0.15055 RFO step: Lambda0=1.107706289D-07 Lambda=-1.52536324D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03566239 RMS(Int)= 0.00108296 Iteration 2 RMS(Cart)= 0.00117367 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07088 -0.00006 0.00000 -0.00026 -0.00026 2.07062 R2 2.69093 -0.00006 0.00000 0.00011 0.00011 2.69104 R3 2.80224 0.00010 0.00000 0.00040 0.00040 2.80265 R4 2.03268 -0.00002 0.00000 -0.00003 -0.00003 2.03265 R5 2.62324 -0.00016 0.00000 0.00005 0.00005 2.62329 R6 2.03562 0.00002 0.00000 -0.00017 -0.00017 2.03544 R7 2.68888 0.00002 0.00000 0.00009 0.00009 2.68897 R8 2.07177 -0.00007 0.00000 -0.00022 -0.00022 2.07155 R9 2.80419 0.00054 0.00000 0.00104 0.00104 2.80523 R10 2.28839 -0.00004 0.00000 0.00003 0.00003 2.28841 R11 2.59991 -0.00009 0.00000 -0.00050 -0.00050 2.59942 R12 2.74936 0.00001 0.00000 0.00066 0.00066 2.75001 R13 2.28483 0.00008 0.00000 -0.00019 -0.00019 2.28464 R14 2.60308 0.00005 0.00000 0.00046 0.00046 2.60354 R15 2.74563 -0.00002 0.00000 0.00007 0.00007 2.74570 R16 2.07034 -0.00001 0.00000 -0.00086 -0.00086 2.06948 R17 2.06913 -0.00002 0.00000 -0.00022 -0.00022 2.06891 R18 2.06893 -0.00002 0.00000 0.00022 0.00022 2.06915 R19 2.06975 0.00003 0.00000 -0.00028 -0.00028 2.06946 R20 2.07202 0.00003 0.00000 0.00046 0.00046 2.07248 R21 2.06840 -0.00006 0.00000 -0.00025 -0.00025 2.06815 A1 2.09389 0.00001 0.00000 0.00024 0.00024 2.09413 A2 1.96054 0.00003 0.00000 0.00035 0.00035 1.96089 A3 2.17597 -0.00004 0.00000 -0.00033 -0.00033 2.17565 A4 2.19940 0.00011 0.00000 0.00006 0.00006 2.19946 A5 1.81175 -0.00016 0.00000 -0.00003 -0.00003 1.81172 A6 2.26594 0.00005 0.00000 -0.00013 -0.00013 2.26581 A7 2.26859 0.00007 0.00000 -0.00057 -0.00057 2.26802 A8 1.79996 -0.00008 0.00000 -0.00015 -0.00015 1.79980 A9 2.20907 0.00000 0.00000 0.00062 0.00062 2.20969 A10 2.13323 0.00000 0.00000 -0.00013 -0.00013 2.13310 A11 2.09482 0.00001 0.00000 0.00035 0.00035 2.09517 A12 1.99330 -0.00001 0.00000 -0.00046 -0.00046 1.99285 A13 2.22353 0.00003 0.00000 -0.00049 -0.00049 2.22304 A14 1.92304 -0.00005 0.00000 -0.00004 -0.00004 1.92300 A15 2.13505 0.00002 0.00000 0.00057 0.00057 2.13562 A16 2.03549 -0.00020 0.00000 -0.00204 -0.00204 2.03345 A17 2.26682 0.00003 0.00000 0.00051 0.00051 2.26732 A18 1.88540 0.00001 0.00000 0.00048 0.00048 1.88589 A19 2.13096 -0.00004 0.00000 -0.00099 -0.00099 2.12997 A20 2.04391 -0.00014 0.00000 -0.00350 -0.00350 2.04041 A21 1.93303 0.00002 0.00000 -0.00475 -0.00475 1.92828 A22 1.88264 0.00007 0.00000 0.00935 0.00935 1.89200 A23 1.79736 -0.00012 0.00000 -0.00530 -0.00531 1.79205 A24 1.93718 -0.00002 0.00000 -0.00118 -0.00118 1.93600 A25 1.95492 0.00005 0.00000 0.00196 0.00195 1.95687 A26 1.95285 0.00000 0.00000 -0.00010 -0.00010 1.95275 A27 1.93423 0.00011 0.00000 0.00011 0.00011 1.93433 A28 1.87705 0.00003 0.00000 0.00059 0.00059 1.87765 A29 1.79516 -0.00020 0.00000 -0.00208 -0.00208 1.79308 A30 1.94175 -0.00001 0.00000 -0.00022 -0.00022 1.94153 A31 1.95625 0.00002 0.00000 0.00053 0.00053 1.95678 A32 1.95272 0.00004 0.00000 0.00095 0.00095 1.95367 D1 0.65259 0.00000 0.00000 -0.00141 -0.00141 0.65119 D2 -2.37996 0.00000 0.00000 -0.00050 -0.00050 -2.38047 D3 -2.11875 -0.00004 0.00000 -0.00237 -0.00237 -2.12112 D4 1.13188 -0.00005 0.00000 -0.00147 -0.00147 1.13041 D5 0.66222 -0.00001 0.00000 0.00425 0.00425 0.66647 D6 -2.41979 -0.00002 0.00000 0.00331 0.00331 -2.41648 D7 -2.82509 0.00003 0.00000 0.00514 0.00514 -2.81995 D8 0.37608 0.00002 0.00000 0.00421 0.00421 0.38029 D9 -2.66594 0.00002 0.00000 0.00026 0.00026 -2.66568 D10 0.36622 -0.00005 0.00000 -0.00071 -0.00071 0.36550 D11 0.59052 0.00001 0.00000 0.00119 0.00119 0.59171 D12 -2.66051 -0.00006 0.00000 0.00022 0.00022 -2.66029 D13 1.04729 0.00005 0.00000 0.00191 0.00191 1.04920 D14 -2.48634 0.00008 0.00000 0.00107 0.00107 -2.48528 D15 -2.19870 -0.00001 0.00000 0.00089 0.00089 -2.19781 D16 0.55085 0.00002 0.00000 0.00004 0.00004 0.55089 D17 0.35605 -0.00001 0.00000 0.04308 0.04308 0.39912 D18 -2.78871 0.00001 0.00000 0.04254 0.04254 -2.74616 D19 3.13539 0.00002 0.00000 0.04235 0.04235 -3.10545 D20 -0.00937 0.00004 0.00000 0.04182 0.04182 0.03245 D21 -3.03665 0.00003 0.00000 0.01012 0.01012 -3.02653 D22 0.16096 0.00001 0.00000 0.00928 0.00928 0.17024 D23 -0.69198 -0.00002 0.00000 -0.01700 -0.01700 -0.70898 D24 1.43391 0.00005 0.00000 -0.01682 -0.01682 1.41709 D25 -2.78567 0.00001 0.00000 -0.01649 -0.01649 -2.80216 D26 -3.07711 0.00002 0.00000 -0.00032 -0.00032 -3.07742 D27 0.06162 0.00004 0.00000 -0.00080 -0.00080 0.06082 D28 -0.68015 -0.00004 0.00000 -0.11815 -0.11813 -0.79829 D29 1.44298 0.00000 0.00000 -0.11649 -0.11649 1.32649 D30 -2.77296 -0.00003 0.00000 -0.11513 -0.11515 -2.88811 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.163657 0.001800 NO RMS Displacement 0.035627 0.001200 NO Predicted change in Energy=-7.946757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297335 1.397311 0.882178 2 1 0 1.477273 1.824204 1.875149 3 6 0 1.376604 2.225482 -0.273560 4 1 0 2.078591 3.024927 -0.431936 5 6 0 0.273419 1.848752 -1.027296 6 1 0 0.118007 1.886525 -2.092467 7 6 0 -0.583575 1.244087 -0.065681 8 1 0 -0.965285 1.792160 0.803577 9 6 0 1.426828 -0.080083 0.871522 10 8 0 1.073549 -0.855120 1.732322 11 8 0 2.095205 -0.489703 -0.258799 12 6 0 -1.385573 0.049725 -0.431653 13 8 0 -1.207124 -0.766318 -1.305648 14 8 0 -2.457558 -0.025309 0.430532 15 6 0 -3.330803 -1.178658 0.295128 16 1 0 -3.568209 -1.357925 -0.758811 17 1 0 -2.828684 -2.046002 0.735837 18 1 0 -4.212876 -0.881204 0.871647 19 6 0 2.170067 -1.925359 -0.484688 20 1 0 2.357455 -2.457946 0.453667 21 1 0 1.221738 -2.239390 -0.937264 22 1 0 3.006824 -2.016225 -1.184207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095722 0.000000 3 C 1.424036 2.188175 0.000000 4 H 2.233023 2.669450 1.075631 0.000000 5 C 2.213209 3.142301 1.388186 2.235282 0.000000 6 H 3.237075 4.194456 2.237717 2.810198 1.077111 7 C 2.111808 2.889715 2.201966 3.223766 1.422942 8 H 2.298158 2.667468 2.613893 3.508759 2.211264 9 C 1.483096 2.153165 2.574755 3.429998 2.942153 10 O 2.417907 2.713332 3.688565 4.555095 3.945456 11 O 2.345048 3.207762 2.808706 3.518931 3.062329 12 C 3.277214 4.082401 3.519735 4.566427 2.518639 13 O 3.967391 4.902475 4.085551 5.092430 3.017959 14 O 4.040674 4.581540 4.501400 5.533935 3.618785 15 C 5.329156 5.884831 5.837059 6.889143 4.889216 16 H 5.827323 6.520781 6.125965 7.155599 5.011284 17 H 5.376044 5.900660 6.078561 7.152578 5.282120 18 H 5.962732 6.379972 6.496560 7.519292 5.584397 19 C 3.697313 4.484196 4.231269 4.951412 4.258592 20 H 4.021254 4.596970 4.839981 5.560931 5.008403 21 H 4.067146 4.948511 4.516588 5.357480 4.197656 22 H 4.341029 5.142769 4.634541 5.180805 4.736472 6 7 8 9 10 6 H 0.000000 7 C 2.238930 0.000000 8 H 3.093460 1.096218 0.000000 9 C 3.790222 2.583310 3.038439 0.000000 10 O 4.801945 3.222660 3.468068 1.210976 0.000000 11 O 3.594176 3.196746 3.962592 1.375552 2.267570 12 C 2.897048 1.484465 2.176813 3.102372 3.398354 13 O 3.068001 2.442961 3.324624 3.485497 3.799817 14 O 4.080952 2.317198 2.381015 3.909722 3.853823 15 C 5.195214 3.680643 3.831443 4.916721 4.644192 16 H 5.088544 4.019818 4.374849 5.407519 5.291925 17 H 5.669838 4.062958 4.267122 4.689630 4.199834 18 H 5.933199 4.308976 4.206942 5.696319 5.356093 19 C 4.618046 4.219419 5.030904 2.407645 2.694976 20 H 5.511111 4.756513 5.406147 2.587451 2.419178 21 H 4.424464 4.019132 4.905811 2.824248 3.010789 22 H 4.939803 4.977117 5.850874 3.235902 3.686713 11 12 13 14 15 11 O 0.000000 12 C 3.526567 0.000000 13 O 3.475311 1.208982 0.000000 14 O 4.628011 1.377732 2.264288 0.000000 15 C 5.497550 2.412686 2.691193 1.452964 0.000000 16 H 5.751355 2.617711 2.494745 2.103318 1.095119 17 H 5.258902 2.799585 2.904257 2.077052 1.094821 18 H 6.420519 3.249441 3.713268 2.002069 1.094946 19 C 1.455245 4.067720 3.663710 5.085541 5.605822 20 H 2.109588 4.591564 4.320071 5.394682 5.832494 21 H 2.069943 3.506246 2.864440 4.506687 4.834208 22 H 2.004420 4.911989 4.397087 6.035776 6.561666 16 17 18 19 20 16 H 0.000000 17 H 1.803973 0.000000 18 H 1.816934 1.814162 0.000000 19 C 5.772776 5.147014 6.608469 0.000000 20 H 6.147653 5.210120 6.769791 1.095113 0.000000 21 H 4.873645 4.386637 5.886582 1.096708 1.808952 22 H 6.621585 6.143339 7.592027 1.094415 1.816433 21 22 21 H 0.000000 22 H 1.815852 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502809 1.079594 0.903211 2 1 0 1.785904 1.374996 1.919677 3 6 0 1.662377 1.996266 -0.174810 4 1 0 2.472193 2.693464 -0.297667 5 6 0 0.485087 1.864675 -0.898505 6 1 0 0.294872 2.029876 -1.945737 7 6 0 -0.415645 1.303248 0.049253 8 1 0 -0.673333 1.813998 0.984361 9 6 0 1.402726 -0.392260 0.750873 10 8 0 0.969026 -1.186680 1.555401 11 8 0 1.954309 -0.783952 -0.446823 12 6 0 -1.405981 0.284051 -0.379825 13 8 0 -1.390420 -0.459496 -1.332995 14 8 0 -2.441386 0.285623 0.529064 15 6 0 -3.486525 -0.705260 0.336873 16 1 0 -3.790663 -0.742445 -0.714509 17 1 0 -3.106738 -1.677019 0.668653 18 1 0 -4.288503 -0.337491 0.985320 19 6 0 1.798111 -2.185397 -0.806395 20 1 0 1.938627 -2.829726 0.067887 21 1 0 0.795403 -2.308080 -1.233357 22 1 0 2.582242 -2.331038 -1.555843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2867161 0.7323856 0.6090981 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7399481534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005410 0.000102 -0.001510 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150582949080 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9962 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 0.000004794 0.000050243 -0.000064473 2 1 -0.000033399 0.000010817 -0.000024381 3 6 -0.000121405 -0.000014336 0.000072700 4 1 0.000006526 -0.000037594 -0.000045868 5 6 0.000211220 -0.000004091 0.000125042 6 1 -0.000072805 0.000011882 -0.000008235 7 6 0.000165760 0.000288060 0.000077346 8 1 -0.000028717 0.000007920 -0.000056992 9 6 0.000003284 0.000020493 0.000007560 10 8 -0.000018987 0.000001576 0.000014737 11 8 -0.000063608 -0.000085768 -0.000006947 12 6 -0.000101725 -0.000153735 -0.000065500 13 8 0.000025386 -0.000046308 -0.000029070 14 8 0.000065923 -0.000114706 -0.000014960 15 6 -0.000084108 0.000065242 0.000056903 16 1 0.000031454 0.000038393 0.000024408 17 1 0.000022856 0.000001409 0.000001425 18 1 -0.000069666 -0.000058359 -0.000013107 19 6 0.000053398 0.000039524 -0.000025784 20 1 0.000010629 -0.000007991 0.000030525 21 1 -0.000001363 0.000025736 -0.000036975 22 1 -0.000005447 -0.000038408 -0.000018354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288060 RMS 0.000070439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284878 RMS 0.000063807 Search for a saddle point. Step number 44 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 29 30 31 32 33 34 35 36 37 38 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.11125 0.00032 0.00087 0.00104 0.00556 Eigenvalues --- 0.01421 0.01590 0.01612 0.03000 0.04011 Eigenvalues --- 0.04663 0.05094 0.05992 0.05998 0.06031 Eigenvalues --- 0.06046 0.06047 0.08007 0.08767 0.10313 Eigenvalues --- 0.10961 0.11308 0.11331 0.11402 0.12023 Eigenvalues --- 0.13161 0.13789 0.14233 0.14352 0.14669 Eigenvalues --- 0.14902 0.14985 0.16446 0.16914 0.17994 Eigenvalues --- 0.21137 0.21455 0.24854 0.25827 0.25909 Eigenvalues --- 0.26057 0.26262 0.26266 0.26764 0.26959 Eigenvalues --- 0.27654 0.27676 0.33396 0.35031 0.35752 Eigenvalues --- 0.37220 0.38025 0.40350 0.50400 0.51109 Eigenvalues --- 0.74057 0.91705 0.92629 1.33901 1.72056 Eigenvectors required to have negative eigenvalues: D4 D13 D3 D15 R5 1 -0.41169 -0.41120 -0.33766 -0.33328 0.23985 D14 D2 A5 A8 A3 1 -0.18134 -0.17764 0.17568 0.17449 0.15295 RFO step: Lambda0=1.482396819D-07 Lambda=-3.60190119D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01164268 RMS(Int)= 0.00007087 Iteration 2 RMS(Cart)= 0.00008006 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07062 -0.00002 0.00000 -0.00009 -0.00009 2.07053 R2 2.69104 -0.00011 0.00000 -0.00020 -0.00020 2.69084 R3 2.80265 0.00004 0.00000 0.00003 0.00003 2.80268 R4 2.03265 -0.00002 0.00000 -0.00002 -0.00002 2.03263 R5 2.62329 -0.00019 0.00000 -0.00017 -0.00017 2.62312 R6 2.03544 0.00002 0.00000 0.00016 0.00016 2.03561 R7 2.68897 -0.00004 0.00000 -0.00009 -0.00009 2.68888 R8 2.07155 -0.00003 0.00000 -0.00031 -0.00031 2.07125 R9 2.80523 0.00028 0.00000 0.00080 0.00080 2.80603 R10 2.28841 0.00002 0.00000 0.00000 0.00000 2.28842 R11 2.59942 0.00006 0.00000 0.00010 0.00010 2.59952 R12 2.75001 -0.00001 0.00000 -0.00019 -0.00019 2.74982 R13 2.28464 0.00006 0.00000 0.00007 0.00007 2.28472 R14 2.60354 0.00006 0.00000 -0.00015 -0.00015 2.60338 R15 2.74570 0.00002 0.00000 -0.00002 -0.00002 2.74569 R16 2.06948 -0.00004 0.00000 0.00011 0.00011 2.06958 R17 2.06891 0.00001 0.00000 0.00008 0.00008 2.06899 R18 2.06915 0.00003 0.00000 -0.00004 -0.00004 2.06911 R19 2.06946 0.00003 0.00000 0.00025 0.00025 2.06972 R20 2.07248 0.00001 0.00000 0.00005 0.00005 2.07253 R21 2.06815 0.00001 0.00000 -0.00001 -0.00001 2.06814 A1 2.09413 0.00000 0.00000 0.00002 0.00002 2.09415 A2 1.96089 0.00005 0.00000 0.00016 0.00016 1.96105 A3 2.17565 -0.00004 0.00000 0.00012 0.00012 2.17576 A4 2.19946 0.00012 0.00000 0.00029 0.00029 2.19975 A5 1.81172 -0.00019 0.00000 0.00019 0.00019 1.81192 A6 2.26581 0.00007 0.00000 -0.00037 -0.00037 2.26544 A7 2.26802 0.00010 0.00000 0.00059 0.00059 2.26861 A8 1.79980 -0.00009 0.00000 0.00026 0.00026 1.80007 A9 2.20969 -0.00001 0.00000 -0.00079 -0.00079 2.20890 A10 2.13310 -0.00001 0.00000 0.00051 0.00051 2.13361 A11 2.09517 0.00001 0.00000 -0.00028 -0.00028 2.09489 A12 1.99285 0.00001 0.00000 0.00008 0.00008 1.99293 A13 2.22304 -0.00002 0.00000 -0.00006 -0.00006 2.22298 A14 1.92300 0.00001 0.00000 0.00002 0.00002 1.92302 A15 2.13562 0.00002 0.00000 0.00005 0.00005 2.13567 A16 2.03345 0.00014 0.00000 0.00105 0.00105 2.03450 A17 2.26732 -0.00002 0.00000 -0.00015 -0.00015 2.26717 A18 1.88589 0.00001 0.00000 -0.00021 -0.00021 1.88568 A19 2.12997 0.00000 0.00000 0.00036 0.00036 2.13033 A20 2.04041 0.00010 0.00000 0.00088 0.00088 2.04129 A21 1.92828 -0.00009 0.00000 0.00061 0.00061 1.92889 A22 1.89200 -0.00004 0.00000 -0.00204 -0.00203 1.88996 A23 1.79205 0.00016 0.00000 0.00168 0.00168 1.79373 A24 1.93600 0.00001 0.00000 0.00025 0.00025 1.93625 A25 1.95687 -0.00003 0.00000 -0.00044 -0.00044 1.95643 A26 1.95275 -0.00001 0.00000 -0.00003 -0.00003 1.95272 A27 1.93433 -0.00001 0.00000 0.00086 0.00086 1.93519 A28 1.87765 -0.00005 0.00000 -0.00171 -0.00171 1.87594 A29 1.79308 0.00006 0.00000 0.00112 0.00112 1.79420 A30 1.94153 0.00003 0.00000 0.00038 0.00039 1.94192 A31 1.95678 -0.00001 0.00000 -0.00038 -0.00038 1.95640 A32 1.95367 -0.00003 0.00000 -0.00027 -0.00027 1.95340 D1 0.65119 0.00002 0.00000 0.00087 0.00087 0.65205 D2 -2.38047 -0.00002 0.00000 -0.00012 -0.00012 -2.38059 D3 -2.12112 -0.00002 0.00000 -0.00018 -0.00018 -2.12130 D4 1.13041 -0.00006 0.00000 -0.00116 -0.00117 1.12925 D5 0.66647 -0.00001 0.00000 -0.00369 -0.00369 0.66278 D6 -2.41648 -0.00004 0.00000 -0.00385 -0.00385 -2.42032 D7 -2.81995 0.00002 0.00000 -0.00274 -0.00274 -2.82269 D8 0.38029 -0.00001 0.00000 -0.00289 -0.00289 0.37739 D9 -2.66568 0.00003 0.00000 -0.00025 -0.00025 -2.66593 D10 0.36550 -0.00001 0.00000 0.00030 0.00030 0.36580 D11 0.59171 -0.00001 0.00000 -0.00135 -0.00135 0.59036 D12 -2.66029 -0.00006 0.00000 -0.00080 -0.00080 -2.66109 D13 1.04920 0.00006 0.00000 -0.00024 -0.00024 1.04896 D14 -2.48528 0.00009 0.00000 0.00070 0.00070 -2.48457 D15 -2.19781 0.00003 0.00000 0.00040 0.00040 -2.19741 D16 0.55089 0.00005 0.00000 0.00135 0.00134 0.55224 D17 0.39912 -0.00001 0.00000 -0.01391 -0.01391 0.38522 D18 -2.74616 -0.00004 0.00000 -0.01425 -0.01425 -2.76041 D19 -3.10545 0.00001 0.00000 -0.01294 -0.01294 -3.11839 D20 0.03245 -0.00002 0.00000 -0.01328 -0.01328 0.01917 D21 -3.02653 0.00003 0.00000 -0.00051 -0.00051 -3.02704 D22 0.17024 0.00000 0.00000 -0.00065 -0.00065 0.16958 D23 -0.70898 0.00002 0.00000 0.02024 0.02024 -0.68875 D24 1.41709 0.00002 0.00000 0.02013 0.02013 1.43722 D25 -2.80216 -0.00001 0.00000 0.01963 0.01963 -2.78253 D26 -3.07742 -0.00002 0.00000 -0.00051 -0.00051 -3.07793 D27 0.06082 -0.00004 0.00000 -0.00081 -0.00081 0.06001 D28 -0.79829 0.00003 0.00000 0.02531 0.02531 -0.77298 D29 1.32649 -0.00003 0.00000 0.02468 0.02468 1.35117 D30 -2.88811 0.00002 0.00000 0.02460 0.02460 -2.86351 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.051884 0.001800 NO RMS Displacement 0.011655 0.001200 NO Predicted change in Energy=-1.733815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296930 1.398413 0.882833 2 1 0 1.476089 1.824888 1.876075 3 6 0 1.378599 2.226632 -0.272573 4 1 0 2.082049 3.024865 -0.430511 5 6 0 0.276167 1.851383 -1.027983 6 1 0 0.121688 1.889577 -2.093361 7 6 0 -0.583325 1.247750 -0.068018 8 1 0 -0.965888 1.795609 0.800794 9 6 0 1.423470 -0.079253 0.872088 10 8 0 1.070404 -0.853431 1.733749 11 8 0 2.088549 -0.490388 -0.259694 12 6 0 -1.385666 0.053656 -0.435823 13 8 0 -1.212755 -0.755319 -1.317521 14 8 0 -2.449294 -0.030668 0.435674 15 6 0 -3.321888 -1.184499 0.300275 16 1 0 -3.548945 -1.372369 -0.754505 17 1 0 -2.822889 -2.047578 0.752841 18 1 0 -4.210122 -0.883937 0.865575 19 6 0 2.161396 -1.925908 -0.486451 20 1 0 2.329999 -2.461553 0.453880 21 1 0 1.219223 -2.233541 -0.956027 22 1 0 3.009419 -2.020398 -1.171771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095676 0.000000 3 C 1.423931 2.188056 0.000000 4 H 2.233076 2.669732 1.075622 0.000000 5 C 2.213224 3.142303 1.388097 2.235004 0.000000 6 H 3.237309 4.194640 2.238013 2.810154 1.077197 7 C 2.112387 2.890289 2.202089 3.223934 1.422895 8 H 2.298879 2.668396 2.614291 3.509573 2.211388 9 C 1.483113 2.153256 2.574756 3.430166 2.941757 10 O 2.417887 2.712606 3.688780 4.555066 3.946390 11 O 2.345122 3.208912 2.808272 3.519407 3.059230 12 C 3.277736 4.083109 3.519892 4.566526 2.518764 13 O 3.972235 4.907791 4.086449 5.092378 3.015895 14 O 4.034405 4.574547 4.499976 5.533501 3.621125 15 C 5.323936 5.878787 5.835970 6.888783 4.891508 16 H 5.817269 6.511019 6.120928 7.151834 5.009876 17 H 5.372584 5.893968 6.080530 7.154607 5.289365 18 H 5.961296 6.379015 6.496524 7.519972 5.585188 19 C 3.697750 4.485493 4.231087 4.951725 4.256204 20 H 4.018778 4.596235 4.838592 5.562770 5.001556 21 H 4.071675 4.955565 4.515047 5.354575 4.192987 22 H 4.340770 5.140689 4.637391 5.183065 4.741522 6 7 8 9 10 6 H 0.000000 7 C 2.238526 0.000000 8 H 3.093184 1.096056 0.000000 9 C 3.790094 2.583014 3.037964 0.000000 10 O 4.803220 3.224306 3.469050 1.210978 0.000000 11 O 3.590976 3.193238 3.959798 1.375606 2.267649 12 C 2.896577 1.484889 2.177117 3.101539 3.400313 13 O 3.062376 2.443303 3.324972 3.493013 3.812177 14 O 4.085745 2.317305 2.380986 3.897579 3.840601 15 C 5.199775 3.681197 3.831749 4.905809 4.632135 16 H 5.089831 4.016366 4.373468 5.389144 5.272484 17 H 5.680897 4.068003 4.268587 4.681889 4.188782 18 H 5.933992 4.309216 4.208232 5.690775 5.351505 19 C 4.615245 4.216715 5.028578 2.408381 2.696249 20 H 5.504308 4.745394 5.395058 2.583031 2.410539 21 H 4.415678 4.019593 4.908685 2.832786 3.026837 22 H 4.947345 4.980650 5.852862 3.234291 3.682884 11 12 13 14 15 11 O 0.000000 12 C 3.520962 0.000000 13 O 3.476751 1.209021 0.000000 14 O 4.613773 1.377651 2.264474 0.000000 15 C 5.483446 2.413259 2.692564 1.452956 0.000000 16 H 5.727483 2.610532 2.481032 2.103787 1.095176 17 H 5.250932 2.809575 2.923844 2.075595 1.094861 18 H 6.410488 3.248117 3.710344 2.003346 1.094925 19 C 1.455144 4.062374 3.666858 5.069587 5.588830 20 H 2.110208 4.574277 4.312795 5.362013 5.796403 21 H 2.068620 3.505329 2.868857 4.499723 4.827056 22 H 2.005198 4.915292 4.410037 6.028305 6.553708 16 17 18 19 20 16 H 0.000000 17 H 1.804206 0.000000 18 H 1.816694 1.814162 0.000000 19 C 5.743366 5.137484 6.596205 0.000000 20 H 6.099877 5.178128 6.740293 1.095247 0.000000 21 H 4.849501 4.392435 5.883660 1.096735 1.809323 22 H 6.603499 6.141717 7.587101 1.094411 1.816307 21 22 21 H 0.000000 22 H 1.815703 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507104 1.072379 0.906217 2 1 0 1.790713 1.364376 1.923473 3 6 0 1.672086 1.990299 -0.169787 4 1 0 2.485657 2.683351 -0.291211 5 6 0 0.495044 1.865945 -0.894991 6 1 0 0.306127 2.034246 -1.942052 7 6 0 -0.409827 1.307423 0.050467 8 1 0 -0.666309 1.817170 0.986263 9 6 0 1.398695 -0.398597 0.750973 10 8 0 0.962718 -1.192347 1.554934 11 8 0 1.944984 -0.790693 -0.449077 12 6 0 -1.404330 0.293186 -0.382179 13 8 0 -1.396372 -0.439909 -1.343553 14 8 0 -2.432325 0.285316 0.534928 15 6 0 -3.480527 -0.701964 0.340941 16 1 0 -3.776256 -0.745873 -0.712637 17 1 0 -3.106102 -1.672283 0.683005 18 1 0 -4.287032 -0.327483 0.979828 19 6 0 1.781618 -2.190303 -0.812184 20 1 0 1.901098 -2.837239 0.063467 21 1 0 0.784764 -2.301434 -1.255761 22 1 0 2.576129 -2.343974 -1.548982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838445 0.7339977 0.6106478 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8096093129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001393 -0.000238 0.001886 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150584680211 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9962 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 0.000032819 0.000039238 -0.000035414 2 1 -0.000001850 0.000003680 -0.000004797 3 6 -0.000019283 -0.000022211 0.000060094 4 1 0.000008778 -0.000008477 -0.000003396 5 6 -0.000014136 -0.000024692 0.000041376 6 1 -0.000008575 0.000001992 0.000000836 7 6 -0.000011943 -0.000014833 -0.000054568 8 1 -0.000002068 0.000011675 -0.000004202 9 6 -0.000007669 0.000009798 -0.000009819 10 8 -0.000005908 -0.000004370 0.000003494 11 8 0.000000647 -0.000011882 0.000001566 12 6 0.000022885 0.000012732 0.000008732 13 8 -0.000000974 0.000003228 0.000002405 14 8 -0.000001611 0.000000618 0.000003013 15 6 0.000004919 -0.000001803 -0.000003724 16 1 -0.000001568 -0.000001561 -0.000000452 17 1 -0.000000575 0.000000653 0.000000019 18 1 0.000002066 0.000002747 0.000000761 19 6 0.000003073 0.000005217 -0.000003097 20 1 0.000003850 -0.000001649 0.000003563 21 1 -0.000000410 0.000003804 -0.000003217 22 1 -0.000002468 -0.000003906 -0.000003172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060094 RMS 0.000015614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065788 RMS 0.000011863 Search for a saddle point. Step number 45 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 29 30 31 32 33 34 35 36 37 38 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.11057 0.00032 0.00090 0.00124 0.00561 Eigenvalues --- 0.01406 0.01489 0.01591 0.02984 0.04001 Eigenvalues --- 0.04663 0.05091 0.05990 0.05997 0.06032 Eigenvalues --- 0.06046 0.06048 0.08009 0.08755 0.10310 Eigenvalues --- 0.10957 0.11311 0.11332 0.11405 0.12014 Eigenvalues --- 0.13161 0.13789 0.14233 0.14359 0.14662 Eigenvalues --- 0.14901 0.15006 0.16450 0.16923 0.17994 Eigenvalues --- 0.21144 0.21457 0.24854 0.25828 0.25911 Eigenvalues --- 0.26060 0.26262 0.26267 0.26764 0.26958 Eigenvalues --- 0.27654 0.27676 0.33402 0.35067 0.35733 Eigenvalues --- 0.37220 0.38050 0.40347 0.50413 0.51111 Eigenvalues --- 0.73767 0.91702 0.92632 1.33888 1.72054 Eigenvectors required to have negative eigenvalues: D13 D4 D3 D15 R5 1 -0.41263 -0.41250 -0.33508 -0.33017 0.23959 D14 A5 D2 A8 A3 1 -0.18104 0.17599 -0.17555 0.17487 0.15360 RFO step: Lambda0=5.619612456D-09 Lambda=-5.65956744D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105564 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07053 0.00000 0.00000 -0.00002 -0.00002 2.07051 R2 2.69084 -0.00007 0.00000 -0.00003 -0.00003 2.69081 R3 2.80268 0.00000 0.00000 0.00003 0.00003 2.80271 R4 2.03263 0.00000 0.00000 0.00000 0.00000 2.03263 R5 2.62312 0.00001 0.00000 -0.00001 -0.00001 2.62312 R6 2.03561 0.00000 0.00000 0.00001 0.00001 2.03562 R7 2.68888 -0.00004 0.00000 -0.00001 -0.00001 2.68887 R8 2.07125 0.00000 0.00000 0.00003 0.00003 2.07127 R9 2.80603 -0.00003 0.00000 -0.00011 -0.00011 2.80592 R10 2.28842 0.00001 0.00000 0.00000 0.00000 2.28842 R11 2.59952 0.00001 0.00000 0.00003 0.00003 2.59954 R12 2.74982 0.00000 0.00000 -0.00003 -0.00003 2.74979 R13 2.28472 0.00000 0.00000 0.00001 0.00001 2.28473 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.74569 0.00000 0.00000 -0.00001 -0.00001 2.74568 R16 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R17 2.06899 0.00000 0.00000 0.00000 0.00000 2.06898 R18 2.06911 0.00000 0.00000 0.00001 0.00001 2.06911 R19 2.06972 0.00000 0.00000 0.00000 0.00000 2.06971 R20 2.07253 0.00000 0.00000 0.00000 0.00000 2.07253 R21 2.06814 0.00000 0.00000 0.00001 0.00001 2.06815 A1 2.09415 0.00000 0.00000 0.00004 0.00004 2.09419 A2 1.96105 0.00002 0.00000 0.00006 0.00006 1.96111 A3 2.17576 -0.00002 0.00000 -0.00008 -0.00008 2.17569 A4 2.19975 -0.00001 0.00000 0.00001 0.00001 2.19975 A5 1.81192 0.00001 0.00000 -0.00001 -0.00001 1.81191 A6 2.26544 0.00000 0.00000 0.00003 0.00003 2.26547 A7 2.26861 -0.00001 0.00000 0.00005 0.00005 2.26866 A8 1.80007 0.00003 0.00000 0.00002 0.00002 1.80008 A9 2.20890 -0.00002 0.00000 -0.00005 -0.00005 2.20884 A10 2.13361 -0.00001 0.00000 -0.00012 -0.00012 2.13349 A11 2.09489 0.00001 0.00000 0.00007 0.00007 2.09495 A12 1.99293 0.00001 0.00000 0.00006 0.00006 1.99299 A13 2.22298 0.00000 0.00000 0.00003 0.00003 2.22301 A14 1.92302 0.00000 0.00000 -0.00001 -0.00001 1.92301 A15 2.13567 0.00000 0.00000 -0.00002 -0.00002 2.13565 A16 2.03450 0.00002 0.00000 0.00003 0.00003 2.03453 A17 2.26717 0.00000 0.00000 0.00000 0.00000 2.26717 A18 1.88568 0.00000 0.00000 0.00002 0.00002 1.88570 A19 2.13033 0.00000 0.00000 -0.00002 -0.00002 2.13032 A20 2.04129 0.00000 0.00000 -0.00001 -0.00001 2.04128 A21 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A22 1.88996 0.00000 0.00000 0.00002 0.00002 1.88998 A23 1.79373 -0.00001 0.00000 -0.00004 -0.00004 1.79369 A24 1.93625 0.00000 0.00000 0.00001 0.00001 1.93626 A25 1.95643 0.00000 0.00000 0.00000 0.00000 1.95644 A26 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A27 1.93519 0.00000 0.00000 -0.00008 -0.00008 1.93511 A28 1.87594 -0.00001 0.00000 0.00012 0.00012 1.87606 A29 1.79420 0.00001 0.00000 -0.00003 -0.00003 1.79416 A30 1.94192 0.00000 0.00000 0.00006 0.00006 1.94198 A31 1.95640 0.00000 0.00000 0.00002 0.00002 1.95642 A32 1.95340 0.00000 0.00000 -0.00009 -0.00009 1.95330 D1 0.65205 0.00001 0.00000 0.00022 0.00022 0.65227 D2 -2.38059 -0.00001 0.00000 -0.00003 -0.00003 -2.38062 D3 -2.12130 0.00000 0.00000 0.00014 0.00014 -2.12116 D4 1.12925 -0.00002 0.00000 -0.00011 -0.00011 1.12914 D5 0.66278 0.00000 0.00000 -0.00001 -0.00001 0.66277 D6 -2.42032 0.00000 0.00000 -0.00004 -0.00004 -2.42036 D7 -2.82269 0.00001 0.00000 0.00006 0.00006 -2.82263 D8 0.37739 0.00000 0.00000 0.00003 0.00003 0.37743 D9 -2.66593 0.00001 0.00000 -0.00010 -0.00010 -2.66603 D10 0.36580 0.00001 0.00000 0.00003 0.00003 0.36584 D11 0.59036 -0.00001 0.00000 -0.00036 -0.00036 0.59000 D12 -2.66109 -0.00001 0.00000 -0.00023 -0.00023 -2.66132 D13 1.04896 0.00001 0.00000 0.00016 0.00016 1.04912 D14 -2.48457 0.00002 0.00000 0.00022 0.00022 -2.48436 D15 -2.19741 0.00001 0.00000 0.00029 0.00029 -2.19712 D16 0.55224 0.00001 0.00000 0.00035 0.00035 0.55259 D17 0.38522 0.00000 0.00000 -0.00115 -0.00115 0.38407 D18 -2.76041 0.00000 0.00000 -0.00120 -0.00120 -2.76161 D19 -3.11839 0.00000 0.00000 -0.00113 -0.00113 -3.11952 D20 0.01917 0.00000 0.00000 -0.00118 -0.00118 0.01799 D21 -3.02704 0.00001 0.00000 0.00022 0.00022 -3.02681 D22 0.16958 0.00000 0.00000 0.00020 0.00020 0.16978 D23 -0.68875 0.00000 0.00000 -0.00184 -0.00184 -0.69059 D24 1.43722 0.00000 0.00000 -0.00174 -0.00174 1.43548 D25 -2.78253 0.00000 0.00000 -0.00181 -0.00181 -2.78434 D26 -3.07793 0.00000 0.00000 0.00014 0.00014 -3.07779 D27 0.06001 0.00000 0.00000 0.00010 0.00010 0.06011 D28 -0.77298 0.00000 0.00000 -0.00042 -0.00042 -0.77339 D29 1.35117 0.00000 0.00000 -0.00039 -0.00039 1.35079 D30 -2.86351 0.00000 0.00000 -0.00040 -0.00040 -2.86391 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003418 0.001800 NO RMS Displacement 0.001056 0.001200 YES Predicted change in Energy=-2.548806D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296651 1.398531 0.883030 2 1 0 1.475542 1.824997 1.876314 3 6 0 1.378874 2.226650 -0.272390 4 1 0 2.082649 3.024618 -0.430223 5 6 0 0.276655 1.851525 -1.028166 6 1 0 0.122485 1.889721 -2.093593 7 6 0 -0.583310 1.248137 -0.068481 8 1 0 -0.966166 1.796297 0.800031 9 6 0 1.422838 -0.079183 0.872300 10 8 0 1.069293 -0.853322 1.733799 11 8 0 2.088194 -0.490451 -0.259286 12 6 0 -1.385524 0.054033 -0.436297 13 8 0 -1.212853 -0.754594 -1.318367 14 8 0 -2.448682 -0.030901 0.435714 15 6 0 -3.320929 -1.185001 0.300422 16 1 0 -3.548791 -1.372400 -0.754268 17 1 0 -2.821248 -2.048131 0.752134 18 1 0 -4.208802 -0.885043 0.866616 19 6 0 2.160546 -1.925949 -0.486243 20 1 0 2.330425 -2.461602 0.453853 21 1 0 1.217753 -2.233543 -0.954597 22 1 0 3.007610 -2.020461 -1.172755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095668 0.000000 3 C 1.423916 2.188058 0.000000 4 H 2.233067 2.669791 1.075623 0.000000 5 C 2.213203 3.142299 1.388093 2.235016 0.000000 6 H 3.237317 4.194653 2.238038 2.810166 1.077201 7 C 2.112403 2.890306 2.202097 3.223985 1.422889 8 H 2.299011 2.668548 2.614288 3.509640 2.211325 9 C 1.483131 2.153305 2.574706 3.430087 2.941622 10 O 2.417921 2.712700 3.688748 4.555031 3.946254 11 O 2.345140 3.208961 2.808192 3.519228 3.059037 12 C 3.277554 4.082913 3.519804 4.566469 2.518754 13 O 3.972368 4.907927 4.086432 5.092306 3.015743 14 O 4.033719 4.573753 4.499792 5.533444 3.621316 15 C 5.323168 5.877896 5.835720 6.888643 4.891651 16 H 5.816968 6.510547 6.121049 7.152055 5.010264 17 H 5.371565 5.892988 6.079838 7.153947 5.289025 18 H 5.960285 6.377741 6.496314 7.519947 5.585546 19 C 3.697755 4.485588 4.230936 4.951497 4.255824 20 H 4.019143 4.596646 4.838655 5.562517 5.001742 21 H 4.071248 4.955024 4.514940 5.354556 4.192715 22 H 4.340869 5.141168 4.636959 5.182638 4.740391 6 7 8 9 10 6 H 0.000000 7 C 2.238495 0.000000 8 H 3.093049 1.096071 0.000000 9 C 3.789990 2.582920 3.038090 0.000000 10 O 4.803089 3.224195 3.469221 1.210977 0.000000 11 O 3.590809 3.193122 3.959859 1.375619 2.267647 12 C 2.896631 1.484830 2.177119 3.101140 3.399814 13 O 3.062108 2.443250 3.324982 3.493146 3.812303 14 O 4.086207 2.317275 2.381014 3.896357 3.838951 15 C 5.200224 3.681143 3.831795 4.904407 4.630186 16 H 5.090530 4.016415 4.373377 5.388434 5.271301 17 H 5.680705 4.067820 4.268869 4.680113 4.186591 18 H 5.934830 4.309183 4.208171 5.689008 5.348953 19 C 4.614825 4.216408 5.028513 2.408401 2.696284 20 H 5.504407 4.746035 5.396022 2.583551 2.411490 21 H 4.415680 4.018846 4.907935 2.832116 3.025644 22 H 4.945848 4.979745 5.852387 3.234550 3.683388 11 12 13 14 15 11 O 0.000000 12 C 3.520584 0.000000 13 O 3.476828 1.209025 0.000000 14 O 4.612749 1.377651 2.264466 0.000000 15 C 5.482179 2.413246 2.692530 1.452952 0.000000 16 H 5.726992 2.610659 2.481229 2.103786 1.095176 17 H 5.248996 2.809407 2.923551 2.075607 1.094859 18 H 6.409018 3.248130 3.710374 2.003312 1.094928 19 C 1.455128 4.061704 3.666650 5.068155 5.586986 20 H 2.110137 4.574830 4.313868 5.361763 5.795779 21 H 2.068694 3.504096 2.868355 4.497481 4.824329 22 H 2.005164 4.913810 4.408620 6.026330 6.551233 16 17 18 19 20 16 H 0.000000 17 H 1.804211 0.000000 18 H 1.816698 1.814162 0.000000 19 C 5.742367 5.134859 6.594111 0.000000 20 H 6.100090 5.176840 6.739244 1.095245 0.000000 21 H 4.847849 4.388717 5.880711 1.096735 1.809359 22 H 6.601630 6.138530 7.584512 1.094418 1.816326 21 22 21 H 0.000000 22 H 1.815651 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507353 1.071706 0.906588 2 1 0 1.790879 1.363403 1.923945 3 6 0 1.673098 1.989631 -0.169274 4 1 0 2.487182 2.682108 -0.290545 5 6 0 0.496170 1.865973 -0.894777 6 1 0 0.307532 2.034537 -1.941851 7 6 0 -0.409259 1.307891 0.050397 8 1 0 -0.665744 1.817886 0.986074 9 6 0 1.398068 -0.399192 0.751050 10 8 0 0.961408 -1.192845 1.554735 11 8 0 1.944388 -0.791398 -0.448965 12 6 0 -1.404021 0.294068 -0.382420 13 8 0 -1.396588 -0.438395 -1.344284 14 8 0 -2.431558 0.285621 0.535196 15 6 0 -3.479814 -0.701581 0.341130 16 1 0 -3.776356 -0.744572 -0.712257 17 1 0 -3.105066 -1.672175 0.682052 18 1 0 -4.285842 -0.327706 0.980977 19 6 0 1.780017 -2.190751 -0.812544 20 1 0 1.900592 -2.838106 0.062645 21 1 0 0.782533 -2.301427 -1.254815 22 1 0 2.573420 -2.344284 -1.550576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2836697 0.7342275 0.6108274 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8238502240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000114 0.000005 0.000191 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150584709642 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9962 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 0.000016534 0.000017540 -0.000023620 2 1 -0.000001471 0.000001943 -0.000003033 3 6 -0.000014460 -0.000019952 0.000029806 4 1 0.000003578 -0.000004339 -0.000001151 5 6 -0.000004448 -0.000003156 0.000021783 6 1 -0.000002673 -0.000000252 0.000000458 7 6 0.000003569 0.000005967 -0.000018374 8 1 0.000000769 0.000003230 -0.000002813 9 6 -0.000001717 0.000002461 -0.000002223 10 8 -0.000002509 0.000000150 -0.000001682 11 8 -0.000000612 0.000001624 -0.000001484 12 6 0.000003291 -0.000004213 0.000001638 13 8 0.000000245 -0.000001951 -0.000000948 14 8 -0.000001580 0.000001905 0.000001452 15 6 0.000000799 -0.000000888 -0.000002284 16 1 0.000000021 -0.000000540 0.000000404 17 1 -0.000000508 -0.000000248 0.000000135 18 1 0.000000921 0.000000706 0.000000440 19 6 0.000001770 -0.000000688 0.000001363 20 1 0.000000391 -0.000000394 -0.000000038 21 1 -0.000001335 0.000001326 -0.000000482 22 1 -0.000000574 -0.000000233 0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029806 RMS 0.000007478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039190 RMS 0.000005605 Search for a saddle point. Step number 46 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 29 30 31 32 33 34 35 36 37 38 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10988 0.00032 0.00081 0.00175 0.00582 Eigenvalues --- 0.01369 0.01393 0.01597 0.02967 0.03994 Eigenvalues --- 0.04662 0.05088 0.05989 0.05996 0.06033 Eigenvalues --- 0.06046 0.06048 0.08008 0.08776 0.10306 Eigenvalues --- 0.10957 0.11311 0.11332 0.11405 0.11980 Eigenvalues --- 0.13162 0.13788 0.14233 0.14364 0.14658 Eigenvalues --- 0.14899 0.15028 0.16456 0.16921 0.17996 Eigenvalues --- 0.21152 0.21465 0.24855 0.25828 0.25913 Eigenvalues --- 0.26062 0.26262 0.26268 0.26764 0.26957 Eigenvalues --- 0.27654 0.27677 0.33410 0.35097 0.35717 Eigenvalues --- 0.37222 0.38076 0.40337 0.50429 0.51113 Eigenvalues --- 0.73548 0.91701 0.92636 1.33874 1.72047 Eigenvectors required to have negative eigenvalues: D13 D4 D3 D15 R5 1 -0.41360 -0.41354 -0.33293 -0.32614 0.23933 D14 A5 A8 D2 D5 1 -0.18037 0.17637 0.17516 -0.17367 -0.15516 RFO step: Lambda0=7.066599250D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028794 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07051 0.00000 0.00000 -0.00001 -0.00001 2.07050 R2 2.69081 -0.00004 0.00000 -0.00002 -0.00002 2.69079 R3 2.80271 0.00000 0.00000 0.00000 0.00000 2.80271 R4 2.03263 0.00000 0.00000 0.00000 0.00000 2.03264 R5 2.62312 0.00000 0.00000 -0.00001 -0.00001 2.62310 R6 2.03562 0.00000 0.00000 0.00000 0.00000 2.03562 R7 2.68887 -0.00002 0.00000 -0.00001 -0.00001 2.68886 R8 2.07127 0.00000 0.00000 -0.00001 -0.00001 2.07126 R9 2.80592 0.00000 0.00000 0.00002 0.00002 2.80594 R10 2.28842 0.00000 0.00000 0.00000 0.00000 2.28841 R11 2.59954 0.00000 0.00000 0.00000 0.00000 2.59954 R12 2.74979 0.00000 0.00000 0.00001 0.00001 2.74980 R13 2.28473 0.00000 0.00000 0.00000 0.00000 2.28473 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.74568 0.00000 0.00000 0.00000 0.00000 2.74568 R16 2.06958 0.00000 0.00000 -0.00001 -0.00001 2.06958 R17 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 R18 2.06911 0.00000 0.00000 0.00000 0.00000 2.06912 R19 2.06971 0.00000 0.00000 -0.00001 -0.00001 2.06971 R20 2.07253 0.00000 0.00000 0.00001 0.00001 2.07254 R21 2.06815 0.00000 0.00000 0.00000 0.00000 2.06815 A1 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A2 1.96111 0.00001 0.00000 0.00003 0.00003 1.96114 A3 2.17569 -0.00001 0.00000 -0.00001 -0.00001 2.17567 A4 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 A5 1.81191 0.00000 0.00000 0.00002 0.00002 1.81193 A6 2.26547 0.00000 0.00000 0.00000 0.00000 2.26547 A7 2.26866 0.00000 0.00000 0.00000 0.00000 2.26866 A8 1.80008 0.00001 0.00000 0.00001 0.00001 1.80010 A9 2.20884 -0.00001 0.00000 0.00000 0.00000 2.20884 A10 2.13349 -0.00001 0.00000 -0.00002 -0.00002 2.13347 A11 2.09495 0.00000 0.00000 0.00001 0.00001 2.09497 A12 1.99299 0.00000 0.00000 0.00001 0.00001 1.99300 A13 2.22301 0.00000 0.00000 0.00000 0.00000 2.22301 A14 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A15 2.13565 0.00000 0.00000 0.00000 0.00000 2.13566 A16 2.03453 0.00000 0.00000 -0.00003 -0.00003 2.03449 A17 2.26717 0.00000 0.00000 0.00000 0.00000 2.26717 A18 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A19 2.13032 0.00000 0.00000 0.00000 0.00000 2.13031 A20 2.04128 0.00000 0.00000 -0.00002 -0.00002 2.04125 A21 1.92890 0.00000 0.00000 -0.00002 -0.00002 1.92887 A22 1.88998 0.00000 0.00000 0.00005 0.00005 1.89004 A23 1.79369 0.00000 0.00000 -0.00003 -0.00003 1.79365 A24 1.93626 0.00000 0.00000 -0.00001 -0.00001 1.93625 A25 1.95644 0.00000 0.00000 0.00001 0.00001 1.95645 A26 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A27 1.93511 0.00000 0.00000 -0.00002 -0.00002 1.93509 A28 1.87606 0.00000 0.00000 0.00002 0.00002 1.87608 A29 1.79416 0.00000 0.00000 -0.00002 -0.00002 1.79415 A30 1.94198 0.00000 0.00000 0.00001 0.00001 1.94199 A31 1.95642 0.00000 0.00000 0.00001 0.00001 1.95643 A32 1.95330 0.00000 0.00000 0.00000 0.00000 1.95330 D1 0.65227 0.00000 0.00000 0.00010 0.00010 0.65238 D2 -2.38062 0.00000 0.00000 0.00000 0.00000 -2.38061 D3 -2.12116 0.00000 0.00000 0.00003 0.00003 -2.12113 D4 1.12914 -0.00001 0.00000 -0.00007 -0.00007 1.12907 D5 0.66277 0.00000 0.00000 0.00011 0.00011 0.66288 D6 -2.42036 0.00000 0.00000 0.00007 0.00007 -2.42029 D7 -2.82263 0.00000 0.00000 0.00017 0.00017 -2.82246 D8 0.37743 0.00000 0.00000 0.00013 0.00013 0.37756 D9 -2.66603 0.00000 0.00000 -0.00006 -0.00006 -2.66609 D10 0.36584 0.00000 0.00000 -0.00002 -0.00002 0.36582 D11 0.59000 0.00000 0.00000 -0.00017 -0.00017 0.58984 D12 -2.66132 -0.00001 0.00000 -0.00013 -0.00013 -2.66144 D13 1.04912 0.00001 0.00000 0.00009 0.00009 1.04921 D14 -2.48436 0.00001 0.00000 0.00011 0.00011 -2.48425 D15 -2.19712 0.00000 0.00000 0.00013 0.00013 -2.19699 D16 0.55259 0.00000 0.00000 0.00015 0.00015 0.55273 D17 0.38407 0.00000 0.00000 0.00036 0.00036 0.38443 D18 -2.76161 0.00000 0.00000 0.00034 0.00034 -2.76126 D19 -3.11952 0.00000 0.00000 0.00037 0.00037 -3.11915 D20 0.01799 0.00000 0.00000 0.00035 0.00035 0.01834 D21 -3.02681 0.00000 0.00000 0.00019 0.00019 -3.02662 D22 0.16978 0.00000 0.00000 0.00015 0.00015 0.16994 D23 -0.69059 0.00000 0.00000 -0.00064 -0.00064 -0.69123 D24 1.43548 0.00000 0.00000 -0.00063 -0.00063 1.43485 D25 -2.78434 0.00000 0.00000 -0.00063 -0.00063 -2.78497 D26 -3.07779 0.00000 0.00000 0.00002 0.00002 -3.07776 D27 0.06011 0.00000 0.00000 0.00001 0.00001 0.06012 D28 -0.77339 0.00000 0.00000 -0.00063 -0.00063 -0.77402 D29 1.35079 0.00000 0.00000 -0.00062 -0.00062 1.35017 D30 -2.86391 0.00000 0.00000 -0.00062 -0.00062 -2.86453 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000987 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-3.807543D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4239 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4831 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0756 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3881 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0772 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4229 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0961 -DE/DX = 0.0 ! ! R9 R(7,12) 1.4848 -DE/DX = 0.0 ! ! R10 R(9,10) 1.211 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3756 -DE/DX = 0.0 ! ! R12 R(11,19) 1.4551 -DE/DX = 0.0 ! ! R13 R(12,13) 1.209 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3777 -DE/DX = 0.0 ! ! R15 R(14,15) 1.453 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0952 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0949 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0949 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0952 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0967 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.988 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.3631 -DE/DX = 0.0 ! ! A3 A(3,1,9) 124.6576 -DE/DX = 0.0 ! ! A4 A(1,3,4) 126.0367 -DE/DX = 0.0 ! ! A5 A(1,3,5) 103.8148 -DE/DX = 0.0 ! ! A6 A(4,3,5) 129.802 -DE/DX = 0.0 ! ! A7 A(3,5,6) 129.9846 -DE/DX = 0.0 ! ! A8 A(3,5,7) 103.1372 -DE/DX = 0.0 ! ! A9 A(6,5,7) 126.5574 -DE/DX = 0.0 ! ! A10 A(5,7,8) 122.24 -DE/DX = 0.0 ! ! A11 A(5,7,12) 120.032 -DE/DX = 0.0 ! ! A12 A(8,7,12) 114.1899 -DE/DX = 0.0 ! ! A13 A(1,9,10) 127.3691 -DE/DX = 0.0 ! ! A14 A(1,9,11) 110.1806 -DE/DX = 0.0 ! ! A15 A(10,9,11) 122.3638 -DE/DX = 0.0 ! ! A16 A(9,11,19) 116.5697 -DE/DX = 0.0 ! ! A17 A(7,12,13) 129.8991 -DE/DX = 0.0 ! ! A18 A(7,12,14) 108.0425 -DE/DX = 0.0 ! ! A19 A(13,12,14) 122.0581 -DE/DX = 0.0 ! ! A20 A(12,14,15) 116.9566 -DE/DX = 0.0 ! ! A21 A(14,15,16) 110.5176 -DE/DX = 0.0 ! ! A22 A(14,15,17) 108.2882 -DE/DX = 0.0 ! ! A23 A(14,15,18) 102.7707 -DE/DX = 0.0 ! ! A24 A(16,15,17) 110.9396 -DE/DX = 0.0 ! ! A25 A(16,15,18) 112.0955 -DE/DX = 0.0 ! ! A26 A(17,15,18) 111.8827 -DE/DX = 0.0 ! ! A27 A(11,19,20) 110.8738 -DE/DX = 0.0 ! ! A28 A(11,19,21) 107.4902 -DE/DX = 0.0 ! ! A29 A(11,19,22) 102.798 -DE/DX = 0.0 ! ! A30 A(20,19,21) 111.2672 -DE/DX = 0.0 ! ! A31 A(20,19,22) 112.0948 -DE/DX = 0.0 ! ! A32 A(21,19,22) 111.916 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 37.3724 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -136.3994 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -121.5335 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) 64.6947 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) 37.9739 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) -138.6764 -DE/DX = 0.0 ! ! D7 D(3,1,9,10) -161.7246 -DE/DX = 0.0 ! ! D8 D(3,1,9,11) 21.625 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -152.7522 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 20.9609 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 33.8048 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) -152.4821 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) 60.1101 -DE/DX = 0.0 ! ! D14 D(3,5,7,12) -142.3431 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) -125.8858 -DE/DX = 0.0 ! ! D16 D(6,5,7,12) 31.661 -DE/DX = 0.0 ! ! D17 D(5,7,12,13) 22.0054 -DE/DX = 0.0 ! ! D18 D(5,7,12,14) -158.2284 -DE/DX = 0.0 ! ! D19 D(8,7,12,13) -178.7353 -DE/DX = 0.0 ! ! D20 D(8,7,12,14) 1.0308 -DE/DX = 0.0 ! ! D21 D(1,9,11,19) -173.4237 -DE/DX = 0.0 ! ! D22 D(10,9,11,19) 9.7278 -DE/DX = 0.0 ! ! D23 D(9,11,19,20) -39.568 -DE/DX = 0.0 ! ! D24 D(9,11,19,21) 82.247 -DE/DX = 0.0 ! ! D25 D(9,11,19,22) -159.531 -DE/DX = 0.0 ! ! D26 D(7,12,14,15) -176.3442 -DE/DX = 0.0 ! ! D27 D(13,12,14,15) 3.4441 -DE/DX = 0.0 ! ! D28 D(12,14,15,16) -44.3121 -DE/DX = 0.0 ! ! D29 D(12,14,15,17) 77.3944 -DE/DX = 0.0 ! ! D30 D(12,14,15,18) -164.0899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296651 1.398531 0.883030 2 1 0 1.475542 1.824997 1.876314 3 6 0 1.378874 2.226650 -0.272390 4 1 0 2.082649 3.024618 -0.430223 5 6 0 0.276655 1.851525 -1.028166 6 1 0 0.122485 1.889721 -2.093593 7 6 0 -0.583310 1.248137 -0.068481 8 1 0 -0.966166 1.796297 0.800031 9 6 0 1.422838 -0.079183 0.872300 10 8 0 1.069293 -0.853322 1.733799 11 8 0 2.088194 -0.490451 -0.259286 12 6 0 -1.385524 0.054033 -0.436297 13 8 0 -1.212853 -0.754594 -1.318367 14 8 0 -2.448682 -0.030901 0.435714 15 6 0 -3.320929 -1.185001 0.300422 16 1 0 -3.548791 -1.372400 -0.754268 17 1 0 -2.821248 -2.048131 0.752134 18 1 0 -4.208802 -0.885043 0.866616 19 6 0 2.160546 -1.925949 -0.486243 20 1 0 2.330425 -2.461602 0.453853 21 1 0 1.217753 -2.233543 -0.954597 22 1 0 3.007610 -2.020461 -1.172755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095668 0.000000 3 C 1.423916 2.188058 0.000000 4 H 2.233067 2.669791 1.075623 0.000000 5 C 2.213203 3.142299 1.388093 2.235016 0.000000 6 H 3.237317 4.194653 2.238038 2.810166 1.077201 7 C 2.112403 2.890306 2.202097 3.223985 1.422889 8 H 2.299011 2.668548 2.614288 3.509640 2.211325 9 C 1.483131 2.153305 2.574706 3.430087 2.941622 10 O 2.417921 2.712700 3.688748 4.555031 3.946254 11 O 2.345140 3.208961 2.808192 3.519228 3.059037 12 C 3.277554 4.082913 3.519804 4.566469 2.518754 13 O 3.972368 4.907927 4.086432 5.092306 3.015743 14 O 4.033719 4.573753 4.499792 5.533444 3.621316 15 C 5.323168 5.877896 5.835720 6.888643 4.891651 16 H 5.816968 6.510547 6.121049 7.152055 5.010264 17 H 5.371565 5.892988 6.079838 7.153947 5.289025 18 H 5.960285 6.377741 6.496314 7.519947 5.585546 19 C 3.697755 4.485588 4.230936 4.951497 4.255824 20 H 4.019143 4.596646 4.838655 5.562517 5.001742 21 H 4.071248 4.955024 4.514940 5.354556 4.192715 22 H 4.340869 5.141168 4.636959 5.182638 4.740391 6 7 8 9 10 6 H 0.000000 7 C 2.238495 0.000000 8 H 3.093049 1.096071 0.000000 9 C 3.789990 2.582920 3.038090 0.000000 10 O 4.803089 3.224195 3.469221 1.210977 0.000000 11 O 3.590809 3.193122 3.959859 1.375619 2.267647 12 C 2.896631 1.484830 2.177119 3.101140 3.399814 13 O 3.062108 2.443250 3.324982 3.493146 3.812303 14 O 4.086207 2.317275 2.381014 3.896357 3.838951 15 C 5.200224 3.681143 3.831795 4.904407 4.630186 16 H 5.090530 4.016415 4.373377 5.388434 5.271301 17 H 5.680705 4.067820 4.268869 4.680113 4.186591 18 H 5.934830 4.309183 4.208171 5.689008 5.348953 19 C 4.614825 4.216408 5.028513 2.408401 2.696284 20 H 5.504407 4.746035 5.396022 2.583551 2.411490 21 H 4.415680 4.018846 4.907935 2.832116 3.025644 22 H 4.945848 4.979745 5.852387 3.234550 3.683388 11 12 13 14 15 11 O 0.000000 12 C 3.520584 0.000000 13 O 3.476828 1.209025 0.000000 14 O 4.612749 1.377651 2.264466 0.000000 15 C 5.482179 2.413246 2.692530 1.452952 0.000000 16 H 5.726992 2.610659 2.481229 2.103786 1.095176 17 H 5.248996 2.809407 2.923551 2.075607 1.094859 18 H 6.409018 3.248130 3.710374 2.003312 1.094928 19 C 1.455128 4.061704 3.666650 5.068155 5.586986 20 H 2.110137 4.574830 4.313868 5.361763 5.795779 21 H 2.068694 3.504096 2.868355 4.497481 4.824329 22 H 2.005164 4.913810 4.408620 6.026330 6.551233 16 17 18 19 20 16 H 0.000000 17 H 1.804211 0.000000 18 H 1.816698 1.814162 0.000000 19 C 5.742367 5.134859 6.594111 0.000000 20 H 6.100090 5.176840 6.739244 1.095245 0.000000 21 H 4.847849 4.388717 5.880711 1.096735 1.809359 22 H 6.601630 6.138530 7.584512 1.094418 1.816326 21 22 21 H 0.000000 22 H 1.815651 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507353 1.071706 0.906588 2 1 0 1.790879 1.363403 1.923945 3 6 0 1.673098 1.989631 -0.169274 4 1 0 2.487182 2.682108 -0.290545 5 6 0 0.496170 1.865973 -0.894777 6 1 0 0.307532 2.034537 -1.941851 7 6 0 -0.409259 1.307891 0.050397 8 1 0 -0.665744 1.817886 0.986074 9 6 0 1.398068 -0.399192 0.751050 10 8 0 0.961408 -1.192845 1.554735 11 8 0 1.944388 -0.791398 -0.448965 12 6 0 -1.404021 0.294068 -0.382420 13 8 0 -1.396588 -0.438395 -1.344284 14 8 0 -2.431558 0.285621 0.535196 15 6 0 -3.479814 -0.701581 0.341130 16 1 0 -3.776356 -0.744572 -0.712257 17 1 0 -3.105066 -1.672175 0.682052 18 1 0 -4.285842 -0.327706 0.980977 19 6 0 1.780017 -2.190751 -0.812544 20 1 0 1.900592 -2.838106 0.062645 21 1 0 0.782533 -2.301427 -1.254815 22 1 0 2.573420 -2.344284 -1.550576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2836697 0.7342275 0.6108274 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18423 -1.17957 -1.13065 -1.12291 -1.11286 Alpha occ. eigenvalues -- -0.99157 -0.96273 -0.90416 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75818 -0.70558 -0.66478 -0.64269 -0.63544 Alpha occ. eigenvalues -- -0.61610 -0.60976 -0.60113 -0.58029 -0.55330 Alpha occ. eigenvalues -- -0.53451 -0.52678 -0.52485 -0.51035 -0.50775 Alpha occ. eigenvalues -- -0.48060 -0.47696 -0.42412 -0.41773 -0.41270 Alpha occ. eigenvalues -- -0.40874 -0.38530 -0.37914 Alpha virt. eigenvalues -- -0.05385 -0.00356 0.03170 0.03833 0.04516 Alpha virt. eigenvalues -- 0.05070 0.10543 0.10889 0.12433 0.12930 Alpha virt. eigenvalues -- 0.13171 0.14280 0.15948 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18558 0.18735 0.19211 0.19380 0.19807 Alpha virt. eigenvalues -- 0.19881 0.19912 0.20419 0.20811 0.21369 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18423 -1.17957 -1.13065 -1.12291 -1.11286 1 1 C 1S 0.08731 0.11396 0.28250 0.07315 -0.24249 2 1PX -0.01654 -0.01276 -0.02010 -0.00609 0.04148 3 1PY -0.04257 -0.08433 0.03926 0.00722 -0.05235 4 1PZ -0.01372 0.00176 -0.12921 -0.03154 0.05562 5 2 H 1S 0.02910 0.04395 0.07441 0.01982 -0.08671 6 3 C 1S 0.04744 0.03231 0.33938 0.07772 -0.28415 7 1PX -0.02377 -0.01135 -0.11004 -0.02355 0.10263 8 1PY -0.02228 -0.02038 -0.07943 -0.01967 0.04980 9 1PZ 0.00504 0.00985 0.02084 0.00972 -0.01711 10 4 H 1S 0.00923 0.00646 0.09472 0.02173 -0.08060 11 5 C 1S 0.07464 0.01808 0.32946 0.06218 -0.29363 12 1PX -0.01667 0.01410 0.04239 0.01070 -0.02646 13 1PY -0.02791 -0.00208 -0.04078 -0.00462 0.02881 14 1PZ 0.02464 0.01607 0.12120 0.03391 -0.10939 15 6 H 1S 0.02566 -0.00020 0.09188 0.01255 -0.08220 16 7 C 1S 0.13391 -0.00211 0.25122 0.10211 -0.25856 17 1PX -0.02595 0.04411 0.11580 -0.02081 -0.08033 18 1PY -0.05968 0.02179 0.03837 -0.00062 -0.03241 19 1PZ -0.04214 0.02502 -0.04608 0.02510 0.02723 20 8 H 1S 0.03899 0.00867 0.09174 0.06018 -0.10652 21 9 C 1S 0.24482 0.45032 0.08895 0.03018 -0.00242 22 1PX -0.03885 -0.06872 0.10809 0.03705 0.10733 23 1PY -0.08194 -0.18796 0.14273 0.03626 -0.11317 24 1PZ 0.04797 0.12056 -0.24792 -0.08277 -0.21801 25 10 O 1S 0.27548 0.56593 -0.33261 -0.10385 -0.15871 26 1PX 0.05387 0.11145 -0.02784 -0.00764 0.00181 27 1PY 0.09575 0.18625 -0.06356 -0.02079 -0.07904 28 1PZ -0.10606 -0.20592 0.03684 0.00921 -0.00852 29 11 O 1S 0.13078 0.22929 0.42548 0.16086 0.61390 30 1PX -0.04123 -0.06932 -0.05787 -0.01954 -0.05976 31 1PY -0.01486 -0.03835 0.00996 -0.00463 -0.13560 32 1PZ 0.06748 0.12299 0.08215 0.02902 0.06406 33 12 C 1S 0.44897 -0.21967 0.00064 0.08823 -0.04992 34 1PX -0.03455 0.03979 0.11541 -0.17610 -0.04377 35 1PY -0.15862 0.09395 0.04699 0.10094 -0.07150 36 1PZ -0.16994 0.09886 -0.04189 0.29509 -0.05281 37 13 O 1S 0.57107 -0.30945 0.00715 -0.34983 0.08536 38 1PX -0.01088 0.01217 0.03204 -0.04513 -0.01164 39 1PY 0.17656 -0.09174 0.01518 -0.06736 -0.00090 40 1PZ 0.24168 -0.12575 -0.00814 -0.04532 0.01228 41 14 O 1S 0.21616 -0.12328 -0.24511 0.72501 -0.01610 42 1PX 0.05649 -0.02222 0.01524 0.02893 -0.03097 43 1PY -0.05582 0.03414 0.05161 -0.08812 -0.01974 44 1PZ -0.11787 0.06430 0.04775 -0.12533 0.00285 45 15 C 1S 0.08360 -0.05168 -0.09992 0.22514 0.02151 46 1PX 0.05615 -0.03214 -0.04834 0.12461 0.00264 47 1PY 0.02847 -0.01758 -0.03918 0.10418 0.00224 48 1PZ -0.01958 0.01043 -0.00093 0.00846 -0.00051 49 16 H 1S 0.04495 -0.02681 -0.03840 0.08049 0.00961 50 17 H 1S 0.03486 -0.02086 -0.03667 0.08072 0.00852 51 18 H 1S 0.01968 -0.01312 -0.03437 0.07745 0.00836 52 19 C 1S 0.04644 0.08647 0.09109 0.03890 0.24147 53 1PX -0.00573 -0.00763 0.00269 0.00234 0.01102 54 1PY 0.02847 0.05167 0.07960 0.03152 0.14187 55 1PZ 0.02311 0.04451 0.02611 0.01111 0.05114 56 20 H 1S 0.02502 0.04781 0.02871 0.01306 0.08967 57 21 H 1S 0.02067 0.03286 0.03308 0.01226 0.08688 58 22 H 1S 0.01112 0.02105 0.02951 0.01297 0.08592 6 7 8 9 10 O O O O O Eigenvalues -- -0.99157 -0.96273 -0.90416 -0.87440 -0.79649 1 1 C 1S 0.25603 -0.16866 0.33515 0.25294 0.09657 2 1PX 0.05465 -0.02534 0.07110 -0.02912 0.08261 3 1PY -0.03355 0.16991 0.05623 -0.13946 0.26077 4 1PZ -0.03016 -0.04084 0.01268 0.10990 -0.02383 5 2 H 1S 0.10179 -0.07320 0.17417 0.14350 0.08556 6 3 C 1S 0.16150 0.18176 0.21428 -0.26493 0.28305 7 1PX 0.03683 -0.08621 0.09092 0.04076 0.16073 8 1PY -0.04709 0.05476 -0.03813 -0.08615 0.04270 9 1PZ 0.05873 -0.08228 0.12973 0.14516 0.14152 10 4 H 1S 0.06895 0.07278 0.11405 -0.14351 0.20792 11 5 C 1S -0.08537 0.27128 -0.20973 -0.23111 -0.26909 12 1PX 0.13053 0.04558 0.14878 -0.16513 0.11919 13 1PY 0.03322 0.02695 0.04000 -0.08300 0.02945 14 1PZ -0.00553 0.02978 0.01668 0.04003 0.07898 15 6 H 1S -0.04500 0.10742 -0.11358 -0.11805 -0.17652 16 7 C 1S -0.34737 0.02048 -0.27764 0.24084 -0.02143 17 1PX 0.14172 0.10570 0.01601 -0.08925 -0.15425 18 1PY 0.05576 0.09873 -0.02310 -0.08905 -0.10533 19 1PZ 0.04247 -0.06533 0.10472 0.06012 0.10745 20 8 H 1S -0.13929 -0.00920 -0.08094 0.12656 0.03263 21 9 C 1S 0.16699 -0.27286 0.01925 0.14740 -0.24264 22 1PX 0.05689 -0.08408 -0.00682 -0.01351 -0.01430 23 1PY 0.12111 -0.15095 0.12387 0.19368 -0.08038 24 1PZ -0.03467 0.10364 0.09094 0.05044 0.04311 25 10 O 1S -0.08212 0.16913 -0.04528 -0.17367 0.22763 26 1PX 0.01745 -0.02387 0.00171 0.00455 -0.04690 27 1PY 0.04014 -0.06224 0.03011 0.07951 -0.09353 28 1PZ -0.00577 0.02325 0.02510 -0.00159 0.09398 29 11 O 1S -0.01051 -0.06025 -0.15214 -0.17119 0.20443 30 1PX -0.01358 0.03799 0.02278 -0.01165 0.08020 31 1PY 0.14601 -0.27593 -0.13215 -0.05815 -0.05715 32 1PZ 0.09842 -0.20388 -0.09476 -0.02082 -0.14862 33 12 C 1S -0.30896 -0.13909 -0.04988 0.13266 0.22201 34 1PX -0.07047 0.01849 -0.13561 0.13818 -0.00853 35 1PY -0.18419 -0.03871 -0.09765 0.09483 0.03612 36 1PZ -0.15433 -0.08248 0.02570 0.02703 0.07746 37 13 O 1S 0.17504 0.05134 0.08532 -0.11219 -0.16478 38 1PX -0.03357 0.00070 -0.03507 0.03918 -0.02496 39 1PY -0.05742 -0.02233 -0.03465 0.03835 0.05926 40 1PZ -0.03916 -0.03237 0.00565 0.03069 0.11022 41 14 O 1S 0.00857 -0.03070 0.16106 -0.21139 -0.22791 42 1PX -0.29342 -0.18702 0.12186 -0.03214 0.16035 43 1PY -0.17154 -0.10042 0.06614 -0.03856 0.00832 44 1PZ 0.06459 0.04598 -0.02786 0.00025 -0.12044 45 15 C 1S 0.38426 0.28150 -0.34189 0.30403 0.16413 46 1PX 0.01690 -0.00523 0.05864 -0.07962 -0.08930 47 1PY 0.03483 0.01188 0.03790 -0.07138 -0.12595 48 1PZ 0.02291 0.01637 -0.00762 -0.00595 -0.06003 49 16 H 1S 0.15684 0.11764 -0.15797 0.15265 0.12443 50 17 H 1S 0.16023 0.12126 -0.16231 0.15674 0.11207 51 18 H 1S 0.17595 0.13416 -0.17351 0.15636 0.07177 52 19 C 1S -0.18998 0.42500 0.35817 0.28327 -0.15469 53 1PX -0.00836 0.01651 0.00660 -0.00646 0.04040 54 1PY -0.02353 0.01577 -0.05406 -0.07882 0.13645 55 1PZ 0.00352 -0.02049 -0.03377 -0.03131 0.00131 56 20 H 1S -0.07667 0.17765 0.16271 0.13674 -0.11159 57 21 H 1S -0.07844 0.18295 0.16678 0.14214 -0.10127 58 22 H 1S -0.08642 0.20112 0.18111 0.14487 -0.06877 11 12 13 14 15 O O O O O Eigenvalues -- -0.75818 -0.70558 -0.66478 -0.64269 -0.63544 1 1 C 1S -0.16761 0.18387 0.03710 -0.01897 -0.13074 2 1PX 0.05876 0.04361 0.14969 0.09903 -0.13788 3 1PY -0.10192 -0.14161 0.01925 0.00339 -0.22885 4 1PZ -0.11523 0.21113 0.05799 0.27084 -0.07204 5 2 H 1S -0.14779 0.19077 0.08061 0.17115 -0.17026 6 3 C 1S 0.17913 -0.16820 0.09876 0.04681 0.10786 7 1PX 0.05786 -0.08571 0.24659 0.16635 0.02740 8 1PY 0.07826 -0.05226 0.07579 0.25574 0.12027 9 1PZ -0.18159 -0.07441 0.00924 -0.07175 -0.21193 10 4 H 1S 0.15200 -0.13523 0.19876 0.21664 0.13553 11 5 C 1S 0.10760 0.26543 -0.02121 0.06211 -0.04820 12 1PX 0.17335 -0.04876 -0.05331 -0.05695 0.20545 13 1PY 0.06576 0.02154 -0.03119 0.17171 0.03871 14 1PZ -0.15337 -0.26073 -0.19634 -0.16150 0.00145 15 6 H 1S 0.12371 0.28794 0.11229 0.15789 -0.04509 16 7 C 1S -0.23229 -0.20566 -0.01612 0.08770 0.00746 17 1PX -0.08298 0.05391 -0.16672 -0.18807 -0.05138 18 1PY -0.12450 -0.02581 -0.23319 0.15386 -0.13553 19 1PZ -0.10406 -0.19392 -0.22614 0.12409 0.14871 20 8 H 1S -0.18803 -0.20485 -0.16596 0.19095 0.05007 21 9 C 1S 0.19593 -0.03575 -0.00626 0.05742 0.12880 22 1PX 0.05164 0.00255 0.05985 0.15091 -0.25461 23 1PY -0.06012 0.21529 -0.00568 -0.08062 0.16243 24 1PZ -0.10631 0.20367 0.02064 0.14326 0.12742 25 10 O 1S -0.17013 0.04454 0.01198 -0.18013 -0.19526 26 1PX 0.07013 -0.01363 0.03987 0.21710 -0.10985 27 1PY 0.02712 0.11366 -0.01347 0.10730 0.33649 28 1PZ -0.13977 0.16662 0.02481 -0.05013 -0.09446 29 11 O 1S -0.22235 0.17736 0.00145 -0.01920 0.06213 30 1PX -0.10512 0.15969 0.03745 0.14300 -0.07151 31 1PY 0.09052 -0.07849 0.00477 -0.14696 -0.09163 32 1PZ 0.24106 -0.27257 0.01901 0.10611 -0.31845 33 12 C 1S 0.21523 0.07694 0.12049 -0.08417 0.00166 34 1PX -0.08568 -0.11986 0.34290 -0.09758 0.15357 35 1PY -0.01504 -0.04200 0.16707 0.16452 -0.06049 36 1PZ 0.05868 -0.01862 -0.14440 0.04294 0.12503 37 13 O 1S -0.23137 -0.15888 -0.13455 0.25215 0.08257 38 1PX -0.05174 -0.07357 0.25955 -0.08573 0.13450 39 1PY 0.07763 0.07192 0.23013 -0.08689 -0.13359 40 1PZ 0.15033 0.09927 0.02382 -0.26574 0.00788 41 14 O 1S -0.19337 -0.08381 0.14812 0.03027 0.03944 42 1PX 0.19676 0.08379 -0.29919 0.07929 0.10024 43 1PY -0.00655 -0.02833 0.01150 0.23267 -0.04236 44 1PZ -0.18694 -0.15827 0.25895 -0.00946 0.18765 45 15 C 1S 0.09246 0.00465 -0.03024 0.05016 0.01965 46 1PX -0.06058 0.00450 0.01758 -0.16069 -0.00002 47 1PY -0.12526 -0.04709 0.20164 -0.05096 -0.08291 48 1PZ -0.08983 -0.08029 0.21091 -0.04804 0.12199 49 16 H 1S 0.10471 0.04830 -0.15399 0.08806 -0.06321 50 17 H 1S 0.07977 0.01238 -0.08215 0.01183 0.08211 51 18 H 1S 0.01585 -0.03808 0.09606 0.07399 0.03902 52 19 C 1S 0.11970 -0.04206 0.00259 -0.02489 -0.03294 53 1PX -0.05902 0.09844 0.01509 0.09961 -0.01270 54 1PY -0.17412 0.15671 -0.01200 0.03634 0.21260 55 1PZ 0.03242 -0.08407 0.00484 0.09323 -0.16408 56 20 H 1S 0.12640 -0.11162 0.00974 0.02573 -0.18692 57 21 H 1S 0.08870 -0.06414 -0.00650 -0.09622 0.02128 58 22 H 1S 0.03545 0.04246 0.00736 -0.01157 0.02902 16 17 18 19 20 O O O O O Eigenvalues -- -0.61610 -0.60976 -0.60113 -0.58029 -0.55330 1 1 C 1S 0.01462 -0.06853 -0.11917 0.04090 0.03530 2 1PX 0.04603 -0.04474 -0.01780 0.00083 -0.10594 3 1PY -0.13824 -0.12846 -0.16100 0.08817 -0.04108 4 1PZ -0.11754 -0.16881 -0.09401 -0.18836 0.20210 5 2 H 1S -0.07849 -0.16980 -0.15071 -0.08630 0.12692 6 3 C 1S -0.00608 0.05633 0.04625 -0.00229 -0.03929 7 1PX 0.04552 0.00503 -0.03511 -0.20574 -0.28818 8 1PY -0.08081 -0.01935 0.03543 -0.27218 0.04371 9 1PZ -0.06650 -0.04620 -0.11797 0.07481 -0.18978 10 4 H 1S -0.00893 0.02713 0.03065 -0.23710 -0.14451 11 5 C 1S 0.02105 -0.07554 -0.04850 0.00135 0.03871 12 1PX 0.05272 0.05166 0.08637 0.10114 0.31642 13 1PY -0.01483 -0.02573 0.00245 -0.13239 0.18526 14 1PZ -0.14739 0.11644 0.17901 0.10012 -0.01515 15 6 H 1S 0.09746 -0.12236 -0.15331 -0.09485 0.01370 16 7 C 1S -0.02301 0.00160 0.06609 -0.13003 -0.08431 17 1PX -0.09592 -0.02441 0.02541 0.06110 -0.05904 18 1PY -0.09390 0.02858 0.05229 -0.18470 0.03821 19 1PZ 0.01667 -0.02652 0.07381 -0.18844 0.33129 20 8 H 1S -0.01375 -0.00934 0.07509 -0.24018 0.17963 21 9 C 1S -0.05183 0.05820 0.04624 -0.00336 -0.04124 22 1PX 0.08960 -0.07720 0.26594 0.03893 0.01665 23 1PY 0.19245 0.11606 0.07514 -0.09661 0.03646 24 1PZ -0.10182 0.02807 0.17366 0.07897 -0.03596 25 10 O 1S 0.32045 -0.00169 0.00226 -0.10864 0.07257 26 1PX -0.12657 -0.06502 0.25413 0.13991 -0.05692 27 1PY -0.18494 0.11403 0.06904 0.03015 -0.10264 28 1PZ 0.28832 0.02278 0.17371 -0.10537 0.09575 29 11 O 1S 0.10103 0.04597 0.07427 -0.07113 0.00029 30 1PX 0.07782 -0.00099 0.46767 0.12681 -0.03966 31 1PY 0.38508 0.08179 0.07639 -0.26940 -0.01957 32 1PZ -0.01818 -0.14417 0.08534 0.05279 0.07345 33 12 C 1S -0.03682 0.01288 0.02016 0.02909 0.06311 34 1PX 0.04791 -0.16253 0.02597 0.04958 -0.00862 35 1PY 0.08830 0.24759 -0.08847 0.09172 -0.12305 36 1PZ 0.13771 -0.20870 -0.02965 0.06124 -0.04632 37 13 O 1S 0.22489 -0.02845 -0.09893 0.09604 -0.14055 38 1PX 0.06312 -0.16448 -0.00241 0.08940 0.02237 39 1PY -0.16142 0.26103 0.03770 -0.01229 0.11116 40 1PZ -0.20578 -0.15542 0.14203 -0.12528 0.27693 41 14 O 1S 0.07490 0.00568 -0.04337 0.11626 0.02024 42 1PX 0.19608 -0.27002 -0.06575 0.18290 -0.03387 43 1PY 0.17826 0.32912 -0.17641 0.27533 0.16059 44 1PZ 0.12817 -0.25419 0.01658 0.13043 0.11470 45 15 C 1S 0.05481 -0.00180 -0.02665 0.04372 -0.00058 46 1PX -0.15506 -0.21780 0.13871 -0.25870 -0.26883 47 1PY -0.14280 0.28437 0.02507 -0.10225 0.17044 48 1PZ 0.05284 -0.20766 0.04677 0.08966 0.20284 49 16 H 1S 0.02877 0.16245 -0.07040 0.01656 -0.08863 50 17 H 1S 0.08956 -0.25619 0.01040 0.04632 -0.12282 51 18 H 1S 0.09417 0.08842 -0.05920 0.16815 0.26734 52 19 C 1S 0.07635 0.01851 0.02789 -0.03585 0.00380 53 1PX 0.00236 0.01987 0.38926 0.17866 -0.07355 54 1PY -0.23447 0.01765 -0.13646 0.11546 -0.04024 55 1PZ -0.16324 -0.14142 -0.00801 0.17280 0.14484 56 20 H 1S 0.04902 -0.07107 0.09157 0.04038 0.09238 57 21 H 1S 0.10138 0.02897 -0.20262 -0.18103 0.00838 58 22 H 1S 0.13779 0.08140 0.21966 -0.02316 -0.10124 21 22 23 24 25 O O O O O Eigenvalues -- -0.53451 -0.52678 -0.52485 -0.51035 -0.50775 1 1 C 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0.00030 16 17 18 19 20 16 7 C 1S 1.15511 17 1PX 0.00208 0.98482 18 1PY 0.02116 -0.03461 1.04156 19 1PZ 0.06038 -0.02770 0.04316 1.06456 20 8 H 1S 0.57895 -0.15153 0.36423 0.66803 0.80118 21 9 C 1S -0.00456 -0.00100 -0.00456 -0.00659 -0.01092 22 1PX -0.02345 -0.07484 0.09054 -0.04145 0.00325 23 1PY 0.00053 0.00831 -0.00945 -0.00249 -0.01448 24 1PZ -0.00890 -0.02372 0.02870 -0.00856 0.00183 25 10 O 1S -0.00132 -0.00289 0.00371 -0.00290 -0.00110 26 1PX 0.02157 0.06675 -0.06993 0.04149 -0.00238 27 1PY -0.00997 -0.02908 0.02540 -0.01358 0.00889 28 1PZ 0.00900 0.02653 -0.03129 0.01651 -0.00137 29 11 O 1S 0.00205 0.01076 -0.01003 0.00731 0.00218 30 1PX 0.01217 0.03444 -0.03657 0.02057 -0.00767 31 1PY -0.00295 -0.00855 0.00961 -0.00585 0.00286 32 1PZ 0.01302 0.04422 -0.04466 0.03071 0.00605 33 12 C 1S 0.28564 -0.37719 -0.36736 -0.17197 -0.01896 34 1PX 0.26976 -0.16430 -0.35240 -0.11638 -0.02375 35 1PY 0.26632 -0.37267 -0.16877 -0.18390 0.00008 36 1PZ 0.12322 -0.10838 -0.17846 0.05719 0.02288 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27 28 29 30 26 1PX 1.52254 27 1PY -0.10696 1.60199 28 1PZ 0.01878 0.25061 1.53858 29 11 O 1S -0.02141 0.10176 0.04909 1.85013 30 1PX -0.17295 -0.02945 -0.21226 0.12470 1.72752 31 1PY 0.06392 0.00867 -0.02967 0.16431 -0.04162 32 1PZ -0.19763 0.08855 0.15869 -0.15919 0.15748 33 12 C 1S 0.00323 -0.00331 0.00124 -0.00018 0.00416 34 1PX 0.00844 -0.00336 0.00330 0.00048 0.00461 35 1PY -0.00370 -0.00061 -0.00140 -0.00114 -0.00168 36 1PZ 0.00426 -0.00136 0.00210 0.00058 0.00503 37 13 O 1S 0.00030 0.00000 0.00034 -0.00027 0.00053 38 1PX -0.00631 0.00370 -0.00074 -0.00288 -0.00202 39 1PY 0.00717 -0.00190 0.00162 0.00235 0.00375 40 1PZ -0.00577 0.00317 -0.00048 -0.00210 -0.00249 41 14 O 1S 0.00121 -0.00051 0.00039 0.00023 -0.00022 42 1PX -0.00384 0.00115 -0.00120 -0.00044 -0.00355 43 1PY 0.00589 -0.00219 0.00165 0.00123 0.00330 44 1PZ -0.00681 0.00173 -0.00207 -0.00157 -0.00142 45 15 C 1S -0.00007 0.00005 0.00001 -0.00010 -0.00014 46 1PX -0.00044 0.00003 -0.00020 -0.00017 0.00019 47 1PY -0.00174 0.00057 -0.00071 -0.00036 -0.00032 48 1PZ 0.00075 -0.00034 0.00018 0.00028 0.00010 49 16 H 1S -0.00124 0.00034 -0.00042 -0.00029 -0.00038 50 17 H 1S 0.00120 -0.00075 0.00046 0.00037 0.00093 51 18 H 1S -0.00016 0.00008 -0.00009 0.00008 -0.00045 52 19 C 1S -0.00604 -0.01015 0.01955 0.07667 -0.05117 53 1PX 0.00851 0.00076 0.01376 0.02162 0.08042 54 1PY 0.01701 -0.07505 -0.02287 0.27495 -0.13941 55 1PZ 0.00680 -0.02494 -0.00654 0.09462 -0.04633 56 20 H 1S 0.03766 -0.02444 -0.01756 0.03343 -0.01472 57 21 H 1S -0.03293 0.00549 -0.01718 0.01292 0.06424 58 22 H 1S 0.00284 0.00802 0.01531 -0.01862 -0.00697 31 32 33 34 35 31 1PY 1.36711 32 1PZ -0.14924 1.47281 33 12 C 1S -0.00055 -0.00136 1.09363 34 1PX -0.00038 0.00413 0.05394 0.77438 35 1PY 0.00021 -0.00823 0.06464 0.07214 0.77760 36 1PZ -0.00094 0.00454 0.02411 0.00242 0.05653 37 13 O 1S -0.00005 -0.00041 0.15346 0.00636 -0.23372 38 1PX 0.00211 -0.00763 -0.04288 0.51685 -0.13884 39 1PY -0.00166 0.00972 0.33356 -0.12072 0.18550 40 1PZ 0.00141 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orbital populations: 1 1 1 C 1S 1.14496 2 1PX 0.97282 3 1PY 0.99454 4 1PZ 1.08591 5 2 H 1S 0.82252 6 3 C 1S 1.11128 7 1PX 1.01691 8 1PY 1.01731 9 1PZ 0.98197 10 4 H 1S 0.83035 11 5 C 1S 1.11534 12 1PX 0.96050 13 1PY 0.95125 14 1PZ 1.04849 15 6 H 1S 0.82658 16 7 C 1S 1.15511 17 1PX 0.98482 18 1PY 1.04156 19 1PZ 1.06456 20 8 H 1S 0.80118 21 9 C 1S 1.08749 22 1PX 0.69930 23 1PY 0.85464 24 1PZ 0.74584 25 10 O 1S 1.85281 26 1PX 1.52254 27 1PY 1.60199 28 1PZ 1.53858 29 11 O 1S 1.85013 30 1PX 1.72752 31 1PY 1.36711 32 1PZ 1.47281 33 12 C 1S 1.09363 34 1PX 0.77438 35 1PY 0.77760 36 1PZ 0.74521 37 13 O 1S 1.85206 38 1PX 1.76233 39 1PY 1.48690 40 1PZ 1.40002 41 14 O 1S 1.84943 42 1PX 1.40527 43 1PY 1.58327 44 1PZ 1.58885 45 15 C 1S 1.10531 46 1PX 0.93208 47 1PY 0.98694 48 1PZ 1.15364 49 16 H 1S 0.84754 50 17 H 1S 0.84993 51 18 H 1S 0.84334 52 19 C 1S 1.10752 53 1PX 1.15668 54 1PY 0.80127 55 1PZ 1.11638 56 20 H 1S 0.84489 57 21 H 1S 0.84224 58 22 H 1S 0.84458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.198238 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.822522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127469 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.830348 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.075572 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826575 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.246051 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.801181 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.387275 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.515925 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.417571 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.390813 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.501312 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.426818 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177969 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847539 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849925 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843344 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.181846 0.000000 0.000000 0.000000 20 H 0.000000 0.844891 0.000000 0.000000 21 H 0.000000 0.000000 0.842240 0.000000 22 H 0.000000 0.000000 0.000000 0.844577 Mulliken charges: 1 1 C -0.198238 2 H 0.177478 3 C -0.127469 4 H 0.169652 5 C -0.075572 6 H 0.173425 7 C -0.246051 8 H 0.198819 9 C 0.612725 10 O -0.515925 11 O -0.417571 12 C 0.609187 13 O -0.501312 14 O -0.426818 15 C -0.177969 16 H 0.152461 17 H 0.150075 18 H 0.156656 19 C -0.181846 20 H 0.155109 21 H 0.157760 22 H 0.155423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020759 3 C 0.042183 5 C 0.097852 7 C -0.047232 9 C 0.612725 10 O -0.515925 11 O -0.417571 12 C 0.609187 13 O -0.501312 14 O -0.426818 15 C 0.281223 19 C 0.286446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1285 Y= 1.7913 Z= -0.3148 Tot= 1.8233 N-N= 4.288238502240D+02 E-N=-7.730848343407D+02 KE=-3.963138630245D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184230 -0.987896 2 O -1.179568 -0.978801 3 O -1.130650 -1.018589 4 O -1.122912 -0.923377 5 O -1.112857 -0.993131 6 O -0.991568 -0.935095 7 O -0.962727 -0.910514 8 O -0.904156 -0.892159 9 O -0.874399 -0.852919 10 O -0.796486 -0.739756 11 O -0.758177 -0.684746 12 O -0.705583 -0.653710 13 O -0.664781 -0.573327 14 O -0.642694 -0.568712 15 O -0.635439 -0.542685 16 O -0.616101 -0.488781 17 O -0.609763 -0.522752 18 O -0.601125 -0.519219 19 O -0.580287 -0.511710 20 O -0.553304 -0.501626 21 O -0.534515 -0.481983 22 O -0.526784 -0.464727 23 O -0.524848 -0.463232 24 O -0.510350 -0.467807 25 O -0.507746 -0.461883 26 O -0.480596 -0.397621 27 O -0.476955 -0.401932 28 O -0.424119 -0.305347 29 O -0.417733 -0.285604 30 O -0.412696 -0.286101 31 O -0.408737 -0.264666 32 O -0.385298 -0.361766 33 O -0.379139 -0.373517 34 V -0.053854 -0.304615 35 V -0.003564 -0.281434 36 V 0.031705 -0.218131 37 V 0.038334 -0.215242 38 V 0.045163 -0.195837 39 V 0.050697 -0.199424 40 V 0.105426 -0.184259 41 V 0.108892 -0.185993 42 V 0.124326 -0.121465 43 V 0.129303 -0.112409 44 V 0.131714 -0.180797 45 V 0.142800 -0.183114 46 V 0.159475 -0.108542 47 V 0.168279 -0.138038 48 V 0.175327 -0.189168 49 V 0.185585 -0.258353 50 V 0.187349 -0.233110 51 V 0.192110 -0.248020 52 V 0.193798 -0.230814 53 V 0.198069 -0.244822 54 V 0.198805 -0.235673 55 V 0.199122 -0.249752 56 V 0.204195 -0.249951 57 V 0.208113 -0.264331 58 V 0.213690 -0.275562 Total kinetic energy from orbitals=-3.963138630245D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H10O4|JJB215|01-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,1.29665139,1.3 9853131,0.8830299344|H,1.4755418405,1.8249971406,1.8763142434|C,1.3788 738094,2.2266500201,-0.272389998|H,2.0826490328,3.0246184965,-0.430223 4188|C,0.2766545654,1.8515254126,-1.0281660195|H,0.1224853529,1.889721 1294,-2.0935933369|C,-0.5833099789,1.2481370747,-0.0684808422|H,-0.966 1664793,1.7962967874,0.8000307411|C,1.4228378234,-0.0791827505,0.87229 99946|O,1.0692925858,-0.8533215912,1.7337989851|O,2.088193867,-0.49045 10565,-0.2592863738|C,-1.3855238627,0.0540334365,-0.4362970181|O,-1.21 28526405,-0.7545938418,-1.3183670014|O,-2.4486815813,-0.0309005006,0.4 357144611|C,-3.3209291301,-1.1850013189,0.3004223911|H,-3.5487908354,- 1.3723997013,-0.7542675243|H,-2.821248082,-2.0481308904,0.752133978|H, -4.2088020899,-0.885043448,0.8666155026|C,2.160545927,-1.9259489777,-0 .4862425072|H,2.330425254,-2.4616018612,0.4538527915|H,1.2177527911,-2 .2335427837,-0.9545968222|H,3.0076104407,-2.0204610858,-1.1727551604|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.1505847|RMSD=7.889e-009|RMSF= 7.478e-006|Dipole=-0.0513117,0.6892325,-0.1921393|PG=C01 [X(C8H10O4)]| |@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 23 minutes 49.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 11:25:26 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.29665139,1.39853131,0.8830299344 H,0,1.4755418405,1.8249971406,1.8763142434 C,0,1.3788738094,2.2266500201,-0.272389998 H,0,2.0826490328,3.0246184965,-0.4302234188 C,0,0.2766545654,1.8515254126,-1.0281660195 H,0,0.1224853529,1.8897211294,-2.0935933369 C,0,-0.5833099789,1.2481370747,-0.0684808422 H,0,-0.9661664793,1.7962967874,0.8000307411 C,0,1.4228378234,-0.0791827505,0.8722999946 O,0,1.0692925858,-0.8533215912,1.7337989851 O,0,2.088193867,-0.4904510565,-0.2592863738 C,0,-1.3855238627,0.0540334365,-0.4362970181 O,0,-1.2128526405,-0.7545938418,-1.3183670014 O,0,-2.4486815813,-0.0309005006,0.4357144611 C,0,-3.3209291301,-1.1850013189,0.3004223911 H,0,-3.5487908354,-1.3723997013,-0.7542675243 H,0,-2.821248082,-2.0481308904,0.752133978 H,0,-4.2088020899,-0.885043448,0.8666155026 C,0,2.160545927,-1.9259489777,-0.4862425072 H,0,2.330425254,-2.4616018612,0.4538527915 H,0,1.2177527911,-2.2335427837,-0.9545968222 H,0,3.0076104407,-2.0204610858,-1.1727551604 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4239 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4831 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0756 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3881 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0772 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4229 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0961 calculate D2E/DX2 analytically ! ! R9 R(7,12) 1.4848 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.211 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3756 calculate D2E/DX2 analytically ! ! R12 R(11,19) 1.4551 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.209 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3777 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.453 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0952 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0952 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0967 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.988 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 112.3631 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 124.6576 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 126.0367 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 103.8148 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 129.802 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 129.9846 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 103.1372 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 126.5574 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 122.24 calculate D2E/DX2 analytically ! ! A11 A(5,7,12) 120.032 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 114.1899 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 127.3691 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 110.1806 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.3638 calculate D2E/DX2 analytically ! ! A16 A(9,11,19) 116.5697 calculate D2E/DX2 analytically ! ! A17 A(7,12,13) 129.8991 calculate D2E/DX2 analytically ! ! A18 A(7,12,14) 108.0425 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 122.0581 calculate D2E/DX2 analytically ! ! A20 A(12,14,15) 116.9566 calculate D2E/DX2 analytically ! ! A21 A(14,15,16) 110.5176 calculate D2E/DX2 analytically ! ! A22 A(14,15,17) 108.2882 calculate D2E/DX2 analytically ! ! A23 A(14,15,18) 102.7707 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 110.9396 calculate D2E/DX2 analytically ! ! A25 A(16,15,18) 112.0955 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 111.8827 calculate D2E/DX2 analytically ! ! A27 A(11,19,20) 110.8738 calculate D2E/DX2 analytically ! ! A28 A(11,19,21) 107.4902 calculate D2E/DX2 analytically ! ! A29 A(11,19,22) 102.798 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 111.2672 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 112.0948 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 111.916 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 37.3724 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -136.3994 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) -121.5335 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) 64.6947 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) 37.9739 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) -138.6764 calculate D2E/DX2 analytically ! ! D7 D(3,1,9,10) -161.7246 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,11) 21.625 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -152.7522 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 20.9609 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 33.8048 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) -152.4821 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) 60.1101 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,12) -142.3431 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) -125.8858 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,12) 31.661 calculate D2E/DX2 analytically ! ! D17 D(5,7,12,13) 22.0054 calculate D2E/DX2 analytically ! ! D18 D(5,7,12,14) -158.2284 calculate D2E/DX2 analytically ! ! D19 D(8,7,12,13) -178.7353 calculate D2E/DX2 analytically ! ! D20 D(8,7,12,14) 1.0308 calculate D2E/DX2 analytically ! ! D21 D(1,9,11,19) -173.4237 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,19) 9.7278 calculate D2E/DX2 analytically ! ! D23 D(9,11,19,20) -39.568 calculate D2E/DX2 analytically ! ! D24 D(9,11,19,21) 82.247 calculate D2E/DX2 analytically ! ! D25 D(9,11,19,22) -159.531 calculate D2E/DX2 analytically ! ! D26 D(7,12,14,15) -176.3442 calculate D2E/DX2 analytically ! ! D27 D(13,12,14,15) 3.4441 calculate D2E/DX2 analytically ! ! D28 D(12,14,15,16) -44.3121 calculate D2E/DX2 analytically ! ! D29 D(12,14,15,17) 77.3944 calculate D2E/DX2 analytically ! ! D30 D(12,14,15,18) -164.0899 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296651 1.398531 0.883030 2 1 0 1.475542 1.824997 1.876314 3 6 0 1.378874 2.226650 -0.272390 4 1 0 2.082649 3.024618 -0.430223 5 6 0 0.276655 1.851525 -1.028166 6 1 0 0.122485 1.889721 -2.093593 7 6 0 -0.583310 1.248137 -0.068481 8 1 0 -0.966166 1.796297 0.800031 9 6 0 1.422838 -0.079183 0.872300 10 8 0 1.069293 -0.853322 1.733799 11 8 0 2.088194 -0.490451 -0.259286 12 6 0 -1.385524 0.054033 -0.436297 13 8 0 -1.212853 -0.754594 -1.318367 14 8 0 -2.448682 -0.030901 0.435714 15 6 0 -3.320929 -1.185001 0.300422 16 1 0 -3.548791 -1.372400 -0.754268 17 1 0 -2.821248 -2.048131 0.752134 18 1 0 -4.208802 -0.885043 0.866616 19 6 0 2.160546 -1.925949 -0.486243 20 1 0 2.330425 -2.461602 0.453853 21 1 0 1.217753 -2.233543 -0.954597 22 1 0 3.007610 -2.020461 -1.172755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095668 0.000000 3 C 1.423916 2.188058 0.000000 4 H 2.233067 2.669791 1.075623 0.000000 5 C 2.213203 3.142299 1.388093 2.235016 0.000000 6 H 3.237317 4.194653 2.238038 2.810166 1.077201 7 C 2.112403 2.890306 2.202097 3.223985 1.422889 8 H 2.299011 2.668548 2.614288 3.509640 2.211325 9 C 1.483131 2.153305 2.574706 3.430087 2.941622 10 O 2.417921 2.712700 3.688748 4.555031 3.946254 11 O 2.345140 3.208961 2.808192 3.519228 3.059037 12 C 3.277554 4.082913 3.519804 4.566469 2.518754 13 O 3.972368 4.907927 4.086432 5.092306 3.015743 14 O 4.033719 4.573753 4.499792 5.533444 3.621316 15 C 5.323168 5.877896 5.835720 6.888643 4.891651 16 H 5.816968 6.510547 6.121049 7.152055 5.010264 17 H 5.371565 5.892988 6.079838 7.153947 5.289025 18 H 5.960285 6.377741 6.496314 7.519947 5.585546 19 C 3.697755 4.485588 4.230936 4.951497 4.255824 20 H 4.019143 4.596646 4.838655 5.562517 5.001742 21 H 4.071248 4.955024 4.514940 5.354556 4.192715 22 H 4.340869 5.141168 4.636959 5.182638 4.740391 6 7 8 9 10 6 H 0.000000 7 C 2.238495 0.000000 8 H 3.093049 1.096071 0.000000 9 C 3.789990 2.582920 3.038090 0.000000 10 O 4.803089 3.224195 3.469221 1.210977 0.000000 11 O 3.590809 3.193122 3.959859 1.375619 2.267647 12 C 2.896631 1.484830 2.177119 3.101140 3.399814 13 O 3.062108 2.443250 3.324982 3.493146 3.812303 14 O 4.086207 2.317275 2.381014 3.896357 3.838951 15 C 5.200224 3.681143 3.831795 4.904407 4.630186 16 H 5.090530 4.016415 4.373377 5.388434 5.271301 17 H 5.680705 4.067820 4.268869 4.680113 4.186591 18 H 5.934830 4.309183 4.208171 5.689008 5.348953 19 C 4.614825 4.216408 5.028513 2.408401 2.696284 20 H 5.504407 4.746035 5.396022 2.583551 2.411490 21 H 4.415680 4.018846 4.907935 2.832116 3.025644 22 H 4.945848 4.979745 5.852387 3.234550 3.683388 11 12 13 14 15 11 O 0.000000 12 C 3.520584 0.000000 13 O 3.476828 1.209025 0.000000 14 O 4.612749 1.377651 2.264466 0.000000 15 C 5.482179 2.413246 2.692530 1.452952 0.000000 16 H 5.726992 2.610659 2.481229 2.103786 1.095176 17 H 5.248996 2.809407 2.923551 2.075607 1.094859 18 H 6.409018 3.248130 3.710374 2.003312 1.094928 19 C 1.455128 4.061704 3.666650 5.068155 5.586986 20 H 2.110137 4.574830 4.313868 5.361763 5.795779 21 H 2.068694 3.504096 2.868355 4.497481 4.824329 22 H 2.005164 4.913810 4.408620 6.026330 6.551233 16 17 18 19 20 16 H 0.000000 17 H 1.804211 0.000000 18 H 1.816698 1.814162 0.000000 19 C 5.742367 5.134859 6.594111 0.000000 20 H 6.100090 5.176840 6.739244 1.095245 0.000000 21 H 4.847849 4.388717 5.880711 1.096735 1.809359 22 H 6.601630 6.138530 7.584512 1.094418 1.816326 21 22 21 H 0.000000 22 H 1.815651 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507353 1.071706 0.906588 2 1 0 1.790879 1.363403 1.923945 3 6 0 1.673098 1.989631 -0.169274 4 1 0 2.487182 2.682108 -0.290545 5 6 0 0.496170 1.865973 -0.894777 6 1 0 0.307532 2.034537 -1.941851 7 6 0 -0.409259 1.307891 0.050397 8 1 0 -0.665744 1.817886 0.986074 9 6 0 1.398068 -0.399192 0.751050 10 8 0 0.961408 -1.192845 1.554735 11 8 0 1.944388 -0.791398 -0.448965 12 6 0 -1.404021 0.294068 -0.382420 13 8 0 -1.396588 -0.438395 -1.344284 14 8 0 -2.431558 0.285621 0.535196 15 6 0 -3.479814 -0.701581 0.341130 16 1 0 -3.776356 -0.744572 -0.712257 17 1 0 -3.105066 -1.672175 0.682052 18 1 0 -4.285842 -0.327706 0.980977 19 6 0 1.780017 -2.190751 -0.812544 20 1 0 1.900592 -2.838106 0.062645 21 1 0 0.782533 -2.301427 -1.254815 22 1 0 2.573420 -2.344284 -1.550576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2836697 0.7342275 0.6108274 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.848484465927 2.025231163380 1.713203164531 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.384270309451 2.576458125413 3.635728866809 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 3.161696117071 3.759857211290 -0.319881861331 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 4.700092379359 5.068449767179 -0.549050448367 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 0.937626104659 3.526178593403 -1.690883618904 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.581151862731 3.844717086585 -3.669567229296 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -0.773386556744 2.471555303927 0.095236943724 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.258073158390 3.435305817681 1.863410002250 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 2.641965585599 -0.754363741317 1.419279157358 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O10 Shell 10 SP 6 bf 25 - 28 1.816797588430 -2.254149985584 2.938023075495 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 3.674361416854 -1.495524903993 -0.848421213947 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -2.653215562268 0.555708517274 -0.722668798670 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 -2.639169282729 -0.828446767285 -2.540328927276 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 -4.594979455205 0.539745796483 1.011373066303 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 -6.575894986510 -1.325795537715 0.644642282736 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -7.136279531833 -1.407037090409 -1.345970591587 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 -5.867724324873 -3.159952973211 1.288891890315 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -8.099068112161 -0.619275325232 1.853777234973 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 3.363744940273 -4.139920169123 -1.535485510275 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 3.591597529185 -5.363243531709 0.118381911928 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 1.478772137401 -4.349067688395 -2.371256908215 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 4.863058122284 -4.430055351581 -2.930163288420 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8238502240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.150584709635 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.19D-01 Max=3.57D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.35D-02 Max=3.22D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.10D-02 Max=1.20D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.15D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=4.68D-04 Max=5.31D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=9.48D-05 Max=6.42D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.75D-05 Max=1.12D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=3.16D-06 Max=4.68D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=7.86D-07 Max=7.69D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 5 RMS=1.35D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=2.01D-08 Max=1.14D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.40D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 87.27 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18423 -1.17957 -1.13065 -1.12291 -1.11286 Alpha occ. eigenvalues -- -0.99157 -0.96273 -0.90416 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75818 -0.70558 -0.66478 -0.64269 -0.63544 Alpha occ. eigenvalues -- -0.61610 -0.60976 -0.60113 -0.58029 -0.55330 Alpha occ. eigenvalues -- -0.53451 -0.52678 -0.52485 -0.51035 -0.50775 Alpha occ. eigenvalues -- -0.48060 -0.47696 -0.42412 -0.41773 -0.41270 Alpha occ. eigenvalues -- -0.40874 -0.38530 -0.37914 Alpha virt. eigenvalues -- -0.05385 -0.00356 0.03170 0.03833 0.04516 Alpha virt. eigenvalues -- 0.05070 0.10543 0.10889 0.12433 0.12930 Alpha virt. eigenvalues -- 0.13171 0.14280 0.15948 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18558 0.18735 0.19211 0.19380 0.19807 Alpha virt. eigenvalues -- 0.19881 0.19912 0.20419 0.20811 0.21369 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18423 -1.17957 -1.13065 -1.12291 -1.11286 1 1 C 1S 0.08731 0.11396 0.28250 0.07315 -0.24249 2 1PX -0.01654 -0.01276 -0.02010 -0.00609 0.04148 3 1PY -0.04257 -0.08433 0.03926 0.00722 -0.05235 4 1PZ -0.01372 0.00176 -0.12921 -0.03154 0.05562 5 2 H 1S 0.02910 0.04395 0.07441 0.01982 -0.08671 6 3 C 1S 0.04744 0.03231 0.33938 0.07772 -0.28415 7 1PX -0.02377 -0.01135 -0.11004 -0.02355 0.10263 8 1PY -0.02228 -0.02038 -0.07943 -0.01967 0.04980 9 1PZ 0.00504 0.00985 0.02084 0.00972 -0.01711 10 4 H 1S 0.00923 0.00646 0.09472 0.02173 -0.08060 11 5 C 1S 0.07464 0.01808 0.32946 0.06218 -0.29363 12 1PX -0.01667 0.01410 0.04239 0.01070 -0.02646 13 1PY -0.02791 -0.00208 -0.04078 -0.00462 0.02881 14 1PZ 0.02464 0.01607 0.12120 0.03391 -0.10939 15 6 H 1S 0.02566 -0.00020 0.09188 0.01255 -0.08220 16 7 C 1S 0.13391 -0.00211 0.25122 0.10211 -0.25856 17 1PX -0.02595 0.04411 0.11580 -0.02081 -0.08033 18 1PY -0.05968 0.02179 0.03837 -0.00062 -0.03241 19 1PZ -0.04214 0.02502 -0.04608 0.02510 0.02723 20 8 H 1S 0.03899 0.00867 0.09174 0.06018 -0.10652 21 9 C 1S 0.24482 0.45032 0.08895 0.03018 -0.00242 22 1PX -0.03885 -0.06872 0.10809 0.03705 0.10733 23 1PY -0.08194 -0.18796 0.14273 0.03626 -0.11317 24 1PZ 0.04797 0.12056 -0.24792 -0.08277 -0.21801 25 10 O 1S 0.27548 0.56593 -0.33261 -0.10385 -0.15871 26 1PX 0.05387 0.11145 -0.02784 -0.00764 0.00181 27 1PY 0.09575 0.18625 -0.06356 -0.02079 -0.07904 28 1PZ -0.10606 -0.20592 0.03684 0.00921 -0.00852 29 11 O 1S 0.13078 0.22929 0.42548 0.16086 0.61390 30 1PX -0.04123 -0.06932 -0.05787 -0.01954 -0.05976 31 1PY -0.01486 -0.03835 0.00996 -0.00463 -0.13560 32 1PZ 0.06748 0.12299 0.08215 0.02902 0.06406 33 12 C 1S 0.44897 -0.21967 0.00064 0.08823 -0.04992 34 1PX -0.03455 0.03979 0.11541 -0.17610 -0.04377 35 1PY -0.15862 0.09395 0.04699 0.10094 -0.07150 36 1PZ -0.16994 0.09886 -0.04189 0.29509 -0.05281 37 13 O 1S 0.57107 -0.30945 0.00715 -0.34983 0.08536 38 1PX -0.01088 0.01217 0.03204 -0.04513 -0.01164 39 1PY 0.17656 -0.09174 0.01518 -0.06736 -0.00090 40 1PZ 0.24168 -0.12575 -0.00814 -0.04532 0.01228 41 14 O 1S 0.21616 -0.12328 -0.24511 0.72501 -0.01610 42 1PX 0.05649 -0.02222 0.01524 0.02893 -0.03097 43 1PY -0.05582 0.03414 0.05161 -0.08812 -0.01974 44 1PZ -0.11787 0.06430 0.04775 -0.12533 0.00285 45 15 C 1S 0.08360 -0.05168 -0.09992 0.22514 0.02151 46 1PX 0.05615 -0.03214 -0.04834 0.12461 0.00264 47 1PY 0.02847 -0.01758 -0.03918 0.10418 0.00224 48 1PZ -0.01958 0.01043 -0.00093 0.00846 -0.00051 49 16 H 1S 0.04495 -0.02681 -0.03840 0.08049 0.00961 50 17 H 1S 0.03486 -0.02086 -0.03667 0.08072 0.00852 51 18 H 1S 0.01968 -0.01312 -0.03437 0.07745 0.00836 52 19 C 1S 0.04644 0.08647 0.09109 0.03890 0.24147 53 1PX -0.00573 -0.00763 0.00269 0.00234 0.01102 54 1PY 0.02847 0.05167 0.07960 0.03152 0.14187 55 1PZ 0.02311 0.04451 0.02611 0.01111 0.05114 56 20 H 1S 0.02502 0.04781 0.02871 0.01306 0.08967 57 21 H 1S 0.02067 0.03286 0.03308 0.01226 0.08688 58 22 H 1S 0.01112 0.02105 0.02951 0.01297 0.08592 6 7 8 9 10 O O O O O Eigenvalues -- -0.99157 -0.96273 -0.90416 -0.87440 -0.79649 1 1 C 1S 0.25603 -0.16866 0.33515 0.25294 0.09657 2 1PX 0.05465 -0.02534 0.07110 -0.02912 0.08261 3 1PY -0.03355 0.16991 0.05623 -0.13946 0.26077 4 1PZ -0.03016 -0.04084 0.01268 0.10990 -0.02383 5 2 H 1S 0.10179 -0.07320 0.17417 0.14350 0.08556 6 3 C 1S 0.16150 0.18176 0.21428 -0.26493 0.28305 7 1PX 0.03683 -0.08621 0.09092 0.04076 0.16073 8 1PY -0.04709 0.05476 -0.03813 -0.08615 0.04270 9 1PZ 0.05873 -0.08228 0.12973 0.14516 0.14152 10 4 H 1S 0.06895 0.07278 0.11405 -0.14351 0.20792 11 5 C 1S -0.08537 0.27128 -0.20973 -0.23111 -0.26909 12 1PX 0.13053 0.04558 0.14878 -0.16513 0.11919 13 1PY 0.03322 0.02695 0.04000 -0.08300 0.02945 14 1PZ -0.00553 0.02978 0.01668 0.04003 0.07898 15 6 H 1S -0.04500 0.10742 -0.11358 -0.11805 -0.17652 16 7 C 1S -0.34737 0.02048 -0.27764 0.24084 -0.02143 17 1PX 0.14172 0.10570 0.01601 -0.08925 -0.15425 18 1PY 0.05576 0.09873 -0.02310 -0.08905 -0.10533 19 1PZ 0.04247 -0.06533 0.10472 0.06012 0.10745 20 8 H 1S -0.13929 -0.00920 -0.08094 0.12656 0.03263 21 9 C 1S 0.16699 -0.27286 0.01925 0.14740 -0.24264 22 1PX 0.05689 -0.08408 -0.00682 -0.01351 -0.01430 23 1PY 0.12111 -0.15095 0.12387 0.19368 -0.08038 24 1PZ -0.03467 0.10364 0.09094 0.05044 0.04311 25 10 O 1S -0.08212 0.16913 -0.04528 -0.17367 0.22763 26 1PX 0.01745 -0.02387 0.00171 0.00455 -0.04690 27 1PY 0.04014 -0.06224 0.03011 0.07951 -0.09353 28 1PZ -0.00577 0.02325 0.02510 -0.00159 0.09398 29 11 O 1S -0.01051 -0.06025 -0.15214 -0.17119 0.20443 30 1PX -0.01358 0.03799 0.02278 -0.01165 0.08020 31 1PY 0.14601 -0.27593 -0.13215 -0.05815 -0.05715 32 1PZ 0.09842 -0.20388 -0.09476 -0.02082 -0.14862 33 12 C 1S -0.30896 -0.13909 -0.04988 0.13266 0.22201 34 1PX -0.07047 0.01849 -0.13561 0.13818 -0.00853 35 1PY -0.18419 -0.03871 -0.09765 0.09483 0.03612 36 1PZ -0.15433 -0.08248 0.02570 0.02703 0.07746 37 13 O 1S 0.17504 0.05134 0.08532 -0.11219 -0.16478 38 1PX -0.03357 0.00070 -0.03507 0.03918 -0.02496 39 1PY -0.05742 -0.02233 -0.03465 0.03835 0.05926 40 1PZ -0.03916 -0.03237 0.00565 0.03069 0.11022 41 14 O 1S 0.00857 -0.03070 0.16106 -0.21139 -0.22791 42 1PX -0.29342 -0.18702 0.12186 -0.03214 0.16035 43 1PY -0.17154 -0.10042 0.06614 -0.03856 0.00832 44 1PZ 0.06459 0.04598 -0.02786 0.00025 -0.12044 45 15 C 1S 0.38426 0.28150 -0.34189 0.30403 0.16413 46 1PX 0.01690 -0.00523 0.05864 -0.07962 -0.08930 47 1PY 0.03483 0.01188 0.03790 -0.07138 -0.12595 48 1PZ 0.02291 0.01637 -0.00762 -0.00595 -0.06003 49 16 H 1S 0.15684 0.11764 -0.15797 0.15265 0.12443 50 17 H 1S 0.16023 0.12126 -0.16231 0.15674 0.11207 51 18 H 1S 0.17595 0.13416 -0.17351 0.15636 0.07177 52 19 C 1S -0.18998 0.42500 0.35817 0.28327 -0.15469 53 1PX -0.00836 0.01651 0.00660 -0.00646 0.04040 54 1PY -0.02353 0.01577 -0.05406 -0.07882 0.13645 55 1PZ 0.00352 -0.02049 -0.03377 -0.03131 0.00131 56 20 H 1S -0.07667 0.17765 0.16271 0.13674 -0.11159 57 21 H 1S -0.07844 0.18295 0.16678 0.14214 -0.10127 58 22 H 1S -0.08642 0.20112 0.18111 0.14487 -0.06877 11 12 13 14 15 O O O O O Eigenvalues -- -0.75818 -0.70558 -0.66478 -0.64269 -0.63544 1 1 C 1S -0.16761 0.18387 0.03710 -0.01897 -0.13074 2 1PX 0.05876 0.04361 0.14969 0.09903 -0.13788 3 1PY -0.10192 -0.14161 0.01925 0.00339 -0.22885 4 1PZ -0.11523 0.21113 0.05799 0.27084 -0.07204 5 2 H 1S -0.14779 0.19077 0.08061 0.17115 -0.17026 6 3 C 1S 0.17913 -0.16820 0.09876 0.04681 0.10786 7 1PX 0.05786 -0.08571 0.24659 0.16635 0.02740 8 1PY 0.07826 -0.05226 0.07579 0.25574 0.12027 9 1PZ -0.18159 -0.07441 0.00924 -0.07175 -0.21193 10 4 H 1S 0.15200 -0.13523 0.19876 0.21664 0.13553 11 5 C 1S 0.10760 0.26543 -0.02121 0.06211 -0.04820 12 1PX 0.17335 -0.04876 -0.05331 -0.05695 0.20545 13 1PY 0.06576 0.02154 -0.03119 0.17171 0.03871 14 1PZ -0.15337 -0.26073 -0.19634 -0.16150 0.00145 15 6 H 1S 0.12371 0.28794 0.11229 0.15789 -0.04509 16 7 C 1S -0.23229 -0.20566 -0.01612 0.08770 0.00746 17 1PX -0.08298 0.05391 -0.16672 -0.18807 -0.05138 18 1PY -0.12450 -0.02581 -0.23319 0.15386 -0.13553 19 1PZ -0.10406 -0.19392 -0.22614 0.12409 0.14871 20 8 H 1S -0.18803 -0.20485 -0.16596 0.19095 0.05007 21 9 C 1S 0.19593 -0.03575 -0.00626 0.05742 0.12880 22 1PX 0.05164 0.00255 0.05985 0.15091 -0.25461 23 1PY -0.06012 0.21529 -0.00568 -0.08062 0.16243 24 1PZ -0.10631 0.20367 0.02064 0.14326 0.12742 25 10 O 1S -0.17013 0.04454 0.01198 -0.18013 -0.19526 26 1PX 0.07013 -0.01363 0.03987 0.21710 -0.10985 27 1PY 0.02712 0.11366 -0.01347 0.10730 0.33649 28 1PZ -0.13977 0.16662 0.02481 -0.05013 -0.09446 29 11 O 1S -0.22235 0.17736 0.00145 -0.01920 0.06213 30 1PX -0.10512 0.15969 0.03745 0.14300 -0.07151 31 1PY 0.09052 -0.07849 0.00477 -0.14696 -0.09163 32 1PZ 0.24106 -0.27257 0.01901 0.10611 -0.31845 33 12 C 1S 0.21523 0.07694 0.12049 -0.08417 0.00166 34 1PX -0.08568 -0.11986 0.34290 -0.09758 0.15357 35 1PY -0.01504 -0.04200 0.16707 0.16452 -0.06049 36 1PZ 0.05868 -0.01862 -0.14440 0.04294 0.12503 37 13 O 1S -0.23137 -0.15888 -0.13455 0.25215 0.08257 38 1PX -0.05174 -0.07357 0.25955 -0.08573 0.13450 39 1PY 0.07763 0.07192 0.23013 -0.08689 -0.13359 40 1PZ 0.15033 0.09927 0.02382 -0.26574 0.00788 41 14 O 1S -0.19337 -0.08381 0.14812 0.03027 0.03944 42 1PX 0.19676 0.08379 -0.29919 0.07929 0.10024 43 1PY -0.00655 -0.02833 0.01150 0.23267 -0.04236 44 1PZ -0.18694 -0.15827 0.25895 -0.00946 0.18765 45 15 C 1S 0.09246 0.00465 -0.03024 0.05016 0.01965 46 1PX -0.06058 0.00450 0.01758 -0.16069 -0.00002 47 1PY -0.12526 -0.04709 0.20164 -0.05096 -0.08291 48 1PZ -0.08983 -0.08029 0.21091 -0.04804 0.12199 49 16 H 1S 0.10471 0.04830 -0.15399 0.08806 -0.06321 50 17 H 1S 0.07977 0.01238 -0.08215 0.01183 0.08211 51 18 H 1S 0.01585 -0.03808 0.09606 0.07399 0.03902 52 19 C 1S 0.11970 -0.04206 0.00259 -0.02489 -0.03294 53 1PX -0.05902 0.09844 0.01509 0.09961 -0.01270 54 1PY -0.17412 0.15671 -0.01200 0.03634 0.21260 55 1PZ 0.03242 -0.08407 0.00484 0.09323 -0.16408 56 20 H 1S 0.12640 -0.11162 0.00974 0.02573 -0.18692 57 21 H 1S 0.08870 -0.06414 -0.00650 -0.09622 0.02128 58 22 H 1S 0.03545 0.04246 0.00736 -0.01157 0.02902 16 17 18 19 20 O O O O O Eigenvalues -- -0.61610 -0.60976 -0.60113 -0.58029 -0.55330 1 1 C 1S 0.01462 -0.06853 -0.11917 0.04090 0.03530 2 1PX 0.04603 -0.04474 -0.01780 0.00083 -0.10594 3 1PY -0.13824 -0.12846 -0.16100 0.08817 -0.04108 4 1PZ -0.11754 -0.16881 -0.09401 -0.18836 0.20210 5 2 H 1S -0.07849 -0.16980 -0.15071 -0.08630 0.12692 6 3 C 1S -0.00608 0.05633 0.04625 -0.00229 -0.03929 7 1PX 0.04552 0.00503 -0.03511 -0.20574 -0.28818 8 1PY -0.08081 -0.01935 0.03543 -0.27218 0.04371 9 1PZ -0.06650 -0.04620 -0.11797 0.07481 -0.18978 10 4 H 1S -0.00893 0.02713 0.03065 -0.23710 -0.14451 11 5 C 1S 0.02105 -0.07554 -0.04850 0.00135 0.03871 12 1PX 0.05272 0.05166 0.08637 0.10114 0.31642 13 1PY -0.01483 -0.02573 0.00245 -0.13239 0.18526 14 1PZ -0.14739 0.11644 0.17901 0.10012 -0.01515 15 6 H 1S 0.09746 -0.12236 -0.15331 -0.09485 0.01370 16 7 C 1S -0.02301 0.00160 0.06609 -0.13003 -0.08431 17 1PX -0.09592 -0.02441 0.02541 0.06110 -0.05904 18 1PY -0.09390 0.02858 0.05229 -0.18470 0.03821 19 1PZ 0.01667 -0.02652 0.07381 -0.18844 0.33129 20 8 H 1S -0.01375 -0.00934 0.07509 -0.24018 0.17963 21 9 C 1S -0.05183 0.05820 0.04624 -0.00336 -0.04124 22 1PX 0.08960 -0.07720 0.26594 0.03893 0.01665 23 1PY 0.19245 0.11606 0.07514 -0.09661 0.03646 24 1PZ -0.10182 0.02807 0.17366 0.07897 -0.03596 25 10 O 1S 0.32045 -0.00169 0.00226 -0.10864 0.07257 26 1PX -0.12657 -0.06502 0.25413 0.13991 -0.05692 27 1PY -0.18494 0.11403 0.06904 0.03015 -0.10264 28 1PZ 0.28832 0.02278 0.17371 -0.10537 0.09575 29 11 O 1S 0.10103 0.04597 0.07427 -0.07113 0.00029 30 1PX 0.07782 -0.00099 0.46767 0.12681 -0.03966 31 1PY 0.38508 0.08179 0.07639 -0.26940 -0.01957 32 1PZ -0.01818 -0.14417 0.08534 0.05279 0.07345 33 12 C 1S -0.03682 0.01288 0.02016 0.02909 0.06311 34 1PX 0.04791 -0.16253 0.02597 0.04958 -0.00862 35 1PY 0.08830 0.24759 -0.08847 0.09172 -0.12305 36 1PZ 0.13771 -0.20870 -0.02965 0.06124 -0.04632 37 13 O 1S 0.22489 -0.02845 -0.09893 0.09604 -0.14055 38 1PX 0.06312 -0.16448 -0.00241 0.08940 0.02237 39 1PY -0.16142 0.26103 0.03770 -0.01229 0.11116 40 1PZ -0.20578 -0.15542 0.14203 -0.12528 0.27693 41 14 O 1S 0.07490 0.00568 -0.04337 0.11626 0.02024 42 1PX 0.19608 -0.27002 -0.06575 0.18290 -0.03387 43 1PY 0.17826 0.32912 -0.17641 0.27533 0.16059 44 1PZ 0.12817 -0.25419 0.01658 0.13043 0.11470 45 15 C 1S 0.05481 -0.00180 -0.02665 0.04372 -0.00058 46 1PX -0.15506 -0.21780 0.13871 -0.25870 -0.26883 47 1PY -0.14280 0.28437 0.02507 -0.10225 0.17044 48 1PZ 0.05284 -0.20766 0.04677 0.08966 0.20284 49 16 H 1S 0.02877 0.16245 -0.07040 0.01656 -0.08863 50 17 H 1S 0.08956 -0.25619 0.01040 0.04632 -0.12282 51 18 H 1S 0.09417 0.08842 -0.05920 0.16815 0.26734 52 19 C 1S 0.07635 0.01851 0.02789 -0.03585 0.00380 53 1PX 0.00236 0.01987 0.38926 0.17866 -0.07355 54 1PY -0.23447 0.01765 -0.13646 0.11546 -0.04024 55 1PZ -0.16324 -0.14142 -0.00801 0.17280 0.14484 56 20 H 1S 0.04902 -0.07107 0.09157 0.04038 0.09238 57 21 H 1S 0.10138 0.02897 -0.20262 -0.18103 0.00838 58 22 H 1S 0.13779 0.08140 0.21966 -0.02316 -0.10124 21 22 23 24 25 O O O O O Eigenvalues -- -0.53451 -0.52678 -0.52485 -0.51035 -0.50775 1 1 C 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58 22 H 1S -0.02146 0.00477 0.14783 0.00880 -0.01468 46 47 48 49 50 V V V V V Eigenvalues -- 0.15948 0.16828 0.17533 0.18558 0.18735 1 1 C 1S 0.03577 0.03324 -0.31777 -0.33944 -0.01735 2 1PX 0.01636 -0.03312 -0.05743 -0.13882 -0.00575 3 1PY 0.07599 0.13835 -0.11724 -0.08666 -0.05891 4 1PZ -0.02268 0.11904 0.09045 -0.46581 0.12614 5 2 H 1S -0.02659 -0.16235 0.22368 0.68027 -0.08282 6 3 C 1S -0.12468 -0.24660 0.37994 -0.16729 0.20470 7 1PX 0.04935 0.21767 -0.12990 0.09368 -0.04145 8 1PY 0.03559 -0.03185 -0.09606 -0.00437 -0.02780 9 1PZ -0.00562 0.13445 0.02794 0.14158 0.00347 10 4 H 1S 0.05027 0.08751 -0.16424 0.08122 -0.11398 11 5 C 1S 0.08436 0.36341 -0.36124 0.17427 0.03712 12 1PX 0.03456 0.11777 -0.10534 0.10637 -0.14085 13 1PY -0.06952 -0.00251 0.00186 0.02849 0.06463 14 1PZ 0.07984 0.18566 -0.04706 0.02765 -0.25900 15 6 H 1S 0.03587 -0.11530 0.25255 -0.10251 -0.30408 16 7 C 1S 0.01417 -0.15390 0.13776 -0.10039 -0.26034 17 1PX 0.00325 -0.14391 0.09583 -0.01978 0.18506 18 1PY 0.16965 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0.03525 0.07841 -0.00828 18 1PY 0.00636 0.01750 0.01429 0.01930 0.00159 19 1PZ 0.02878 0.05886 -0.03016 -0.08469 0.00875 20 8 H 1S -0.04822 -0.09995 -0.00305 0.01877 -0.01002 21 9 C 1S 0.00291 0.00710 -0.01009 0.01909 -0.03927 22 1PX -0.00129 -0.00226 -0.03331 0.01412 -0.04567 23 1PY -0.00053 0.00016 0.00656 0.07615 0.01687 24 1PZ 0.00418 0.01091 0.09472 -0.05715 0.04965 25 10 O 1S -0.00142 -0.00319 -0.01948 0.02590 -0.00863 26 1PX -0.00103 -0.00301 -0.00962 0.01978 0.00505 27 1PY -0.00214 -0.00561 -0.03921 0.02137 -0.00330 28 1PZ 0.00158 0.00331 0.00026 -0.02373 -0.00386 29 11 O 1S 0.00047 0.00144 0.00726 -0.00032 0.00061 30 1PX -0.00145 -0.00243 -0.06939 0.03127 0.00985 31 1PY 0.00030 0.00012 0.05401 -0.04583 0.02432 32 1PZ 0.00007 0.00048 0.06247 -0.02247 0.10966 33 12 C 1S 0.01222 -0.03174 -0.00576 0.00224 0.00590 34 1PX -0.00937 0.07364 -0.00946 -0.02435 0.00117 35 1PY -0.01544 -0.06065 0.00652 -0.00708 -0.00972 36 1PZ -0.06400 -0.13351 0.02201 0.01841 -0.01584 37 13 O 1S -0.01882 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0.64199 57 21 H 1S 0.01237 0.01750 0.42154 -0.21134 -0.33109 58 22 H 1S -0.00188 0.00096 -0.52784 0.21219 -0.19549 56 57 58 V V V Eigenvalues -- 0.20419 0.20811 0.21369 1 1 C 1S 0.06500 -0.00950 0.01459 2 1PX 0.01091 -0.00134 0.00500 3 1PY 0.06681 -0.01016 0.00031 4 1PZ -0.05019 0.00697 -0.01361 5 2 H 1S -0.02835 0.00536 -0.00217 6 3 C 1S -0.14338 0.02046 -0.00675 7 1PX 0.01212 0.00161 0.00603 8 1PY 0.01395 -0.00011 0.01247 9 1PZ -0.08503 0.01669 -0.00671 10 4 H 1S 0.07878 -0.01375 -0.00639 11 5 C 1S -0.25884 0.04985 0.00194 12 1PX 0.08779 -0.00890 0.00278 13 1PY -0.04422 0.00589 -0.00331 14 1PZ 0.46633 -0.07990 0.00711 15 6 H 1S 0.60127 -0.10415 0.00537 16 7 C 1S -0.20709 0.07021 0.00264 17 1PX 0.02355 -0.02485 -0.00516 18 1PY -0.10750 0.03101 -0.00056 19 1PZ -0.22577 0.07167 0.00325 20 8 H 1S 0.34493 -0.11429 -0.00428 21 9 C 1S 0.01124 -0.00091 0.01043 22 1PX -0.01189 0.00159 -0.04606 23 1PY -0.01346 0.00117 -0.03762 24 1PZ 0.03239 -0.00372 0.07629 25 10 O 1S -0.01161 0.00126 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0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 O 1S 1.84943 42 1PX 0.00000 1.40527 43 1PY 0.00000 0.00000 1.58327 44 1PZ 0.00000 0.00000 0.00000 1.58885 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10531 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.93208 47 1PY 0.00000 0.98694 48 1PZ 0.00000 0.00000 1.15364 49 16 H 1S 0.00000 0.00000 0.00000 0.84754 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.84993 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.84334 52 19 C 1S 0.00000 1.10752 53 1PX 0.00000 0.00000 1.15668 54 1PY 0.00000 0.00000 0.00000 0.80127 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.11638 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.84489 57 21 H 1S 0.00000 0.84224 58 22 H 1S 0.00000 0.00000 0.84458 Gross orbital populations: 1 1 1 C 1S 1.14496 2 1PX 0.97282 3 1PY 0.99454 4 1PZ 1.08591 5 2 H 1S 0.82252 6 3 C 1S 1.11128 7 1PX 1.01691 8 1PY 1.01731 9 1PZ 0.98197 10 4 H 1S 0.83035 11 5 C 1S 1.11534 12 1PX 0.96050 13 1PY 0.95125 14 1PZ 1.04849 15 6 H 1S 0.82658 16 7 C 1S 1.15511 17 1PX 0.98482 18 1PY 1.04156 19 1PZ 1.06456 20 8 H 1S 0.80118 21 9 C 1S 1.08749 22 1PX 0.69930 23 1PY 0.85464 24 1PZ 0.74584 25 10 O 1S 1.85281 26 1PX 1.52254 27 1PY 1.60199 28 1PZ 1.53858 29 11 O 1S 1.85013 30 1PX 1.72752 31 1PY 1.36711 32 1PZ 1.47281 33 12 C 1S 1.09363 34 1PX 0.77438 35 1PY 0.77760 36 1PZ 0.74521 37 13 O 1S 1.85206 38 1PX 1.76233 39 1PY 1.48690 40 1PZ 1.40002 41 14 O 1S 1.84943 42 1PX 1.40527 43 1PY 1.58327 44 1PZ 1.58885 45 15 C 1S 1.10531 46 1PX 0.93208 47 1PY 0.98694 48 1PZ 1.15364 49 16 H 1S 0.84754 50 17 H 1S 0.84993 51 18 H 1S 0.84334 52 19 C 1S 1.10752 53 1PX 1.15668 54 1PY 0.80127 55 1PZ 1.11638 56 20 H 1S 0.84489 57 21 H 1S 0.84224 58 22 H 1S 0.84458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.198238 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.822522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127469 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.830348 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.075572 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826575 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.246051 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.801181 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.387275 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.515925 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.417571 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.390813 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.501312 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.426818 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177969 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847539 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849925 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843344 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.181846 0.000000 0.000000 0.000000 20 H 0.000000 0.844891 0.000000 0.000000 21 H 0.000000 0.000000 0.842240 0.000000 22 H 0.000000 0.000000 0.000000 0.844577 Mulliken charges: 1 1 C -0.198238 2 H 0.177478 3 C -0.127469 4 H 0.169652 5 C -0.075572 6 H 0.173425 7 C -0.246051 8 H 0.198819 9 C 0.612725 10 O -0.515925 11 O -0.417571 12 C 0.609187 13 O -0.501312 14 O -0.426818 15 C -0.177969 16 H 0.152461 17 H 0.150075 18 H 0.156656 19 C -0.181846 20 H 0.155109 21 H 0.157760 22 H 0.155423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020759 3 C 0.042183 5 C 0.097852 7 C -0.047232 9 C 0.612725 10 O -0.515925 11 O -0.417571 12 C 0.609187 13 O -0.501312 14 O -0.426818 15 C 0.281223 19 C 0.286446 APT charges: 1 1 C -0.273894 2 H 0.200780 3 C -0.260948 4 H 0.214064 5 C -0.163926 6 H 0.197901 7 C -0.390045 8 H 0.151837 9 C 1.331156 10 O -0.791164 11 O -0.733816 12 C 1.489170 13 O -0.794011 14 O -0.846454 15 C -0.108047 16 H 0.152831 17 H 0.133839 18 H 0.156834 19 C -0.110190 20 H 0.154852 21 H 0.136311 22 H 0.152977 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.073114 3 C -0.046884 5 C 0.033975 7 C -0.238208 9 C 1.331156 10 O -0.791164 11 O -0.733816 12 C 1.489170 13 O -0.794011 14 O -0.846454 15 C 0.335457 19 C 0.333951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1285 Y= 1.7913 Z= -0.3148 Tot= 1.8233 N-N= 4.288238502240D+02 E-N=-7.730848343492D+02 KE=-3.963138630102D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184230 -0.987896 2 O -1.179568 -0.978801 3 O -1.130650 -1.018589 4 O -1.122912 -0.923377 5 O -1.112857 -0.993131 6 O -0.991568 -0.935095 7 O -0.962727 -0.910514 8 O -0.904156 -0.892159 9 O -0.874399 -0.852919 10 O -0.796486 -0.739756 11 O -0.758177 -0.684746 12 O -0.705583 -0.653710 13 O -0.664781 -0.573327 14 O -0.642694 -0.568712 15 O -0.635439 -0.542685 16 O -0.616101 -0.488781 17 O -0.609763 -0.522752 18 O -0.601125 -0.519219 19 O -0.580287 -0.511710 20 O -0.553304 -0.501626 21 O -0.534515 -0.481984 22 O -0.526784 -0.464727 23 O -0.524848 -0.463232 24 O -0.510350 -0.467807 25 O -0.507746 -0.461883 26 O -0.480596 -0.397621 27 O -0.476955 -0.401932 28 O -0.424119 -0.305347 29 O -0.417733 -0.285604 30 O -0.412696 -0.286101 31 O -0.408737 -0.264666 32 O -0.385298 -0.361766 33 O -0.379139 -0.373517 34 V -0.053854 -0.304615 35 V -0.003564 -0.281434 36 V 0.031705 -0.218131 37 V 0.038334 -0.215242 38 V 0.045163 -0.195837 39 V 0.050697 -0.199424 40 V 0.105426 -0.184259 41 V 0.108892 -0.185993 42 V 0.124326 -0.121465 43 V 0.129303 -0.112409 44 V 0.131714 -0.180797 45 V 0.142800 -0.183114 46 V 0.159475 -0.108542 47 V 0.168279 -0.138038 48 V 0.175327 -0.189168 49 V 0.185585 -0.258353 50 V 0.187349 -0.233110 51 V 0.192110 -0.248020 52 V 0.193798 -0.230814 53 V 0.198069 -0.244822 54 V 0.198805 -0.235673 55 V 0.199122 -0.249752 56 V 0.204195 -0.249951 57 V 0.208113 -0.264331 58 V 0.213690 -0.275562 Total kinetic energy from orbitals=-3.963138630102D+01 Exact polarizability: 102.066 11.750 75.501 -1.238 -4.162 84.249 Approx polarizability: 69.699 11.980 54.088 -4.391 -1.851 74.041 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 --- -691.5466 -1.0908 -0.2783 -0.0587 0.1741 1.0865 Low frequencies --- 1.6160 21.4516 35.1937 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 216.0510769 106.0719475 101.2790247 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 -- -691.5466 21.4514 35.1937 Red. masses -- 3.1412 6.5128 4.1113 Frc consts -- 0.8851 0.0018 0.0030 IR Inten -- 25.1343 5.0601 1.7806 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.01 0.03 -0.04 -0.01 -0.01 0.02 0.04 0.03 2 1 0.59 -0.10 -0.02 -0.06 0.00 -0.01 0.00 0.05 0.03 3 6 -0.01 0.00 0.13 0.03 -0.03 -0.02 0.04 0.03 0.02 4 1 -0.21 0.27 0.17 0.06 -0.06 -0.01 0.04 0.02 0.02 5 6 -0.07 -0.10 0.02 0.05 0.01 -0.05 0.05 0.02 0.00 6 1 0.14 -0.28 -0.06 0.08 0.00 -0.06 0.07 0.01 -0.01 7 6 -0.14 0.06 -0.16 0.00 0.06 -0.07 0.03 0.02 -0.02 8 1 0.26 -0.33 0.17 0.00 0.07 -0.07 0.00 0.03 -0.03 9 6 -0.02 0.03 0.01 -0.07 -0.01 0.02 -0.02 0.04 0.04 10 8 -0.01 0.01 0.00 -0.12 0.02 0.01 0.03 0.06 0.09 11 8 -0.01 0.01 0.00 -0.02 -0.05 0.05 -0.16 0.01 -0.01 12 6 -0.07 0.04 -0.05 -0.04 0.10 -0.09 0.08 -0.02 -0.03 13 8 -0.01 -0.02 -0.01 -0.19 0.31 -0.24 0.11 -0.02 -0.03 14 8 -0.02 -0.01 0.00 0.14 -0.14 0.11 0.08 -0.07 -0.03 15 6 -0.01 -0.01 0.01 0.17 -0.17 0.13 0.14 -0.14 -0.02 16 1 -0.01 -0.01 0.00 0.00 -0.03 0.17 0.18 -0.22 -0.03 17 1 0.00 -0.01 0.00 0.28 -0.20 -0.07 0.18 -0.10 0.06 18 1 -0.01 -0.01 0.00 0.25 -0.31 0.31 0.09 -0.15 -0.07 19 6 0.00 0.01 0.00 0.08 -0.08 0.13 -0.36 0.05 -0.05 20 1 0.00 0.01 0.00 0.02 -0.02 0.18 -0.43 0.00 -0.08 21 1 0.00 0.00 0.00 0.13 -0.15 0.04 -0.40 0.21 -0.02 22 1 0.00 0.01 0.01 0.16 -0.09 0.21 -0.41 -0.04 -0.08 4 5 6 A A A Frequencies -- 45.0369 69.2858 83.8653 Red. masses -- 1.0554 5.7470 1.0792 Frc consts -- 0.0013 0.0163 0.0045 IR Inten -- 0.3088 1.1062 0.3831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.00 -0.01 0.04 0.00 0.00 0.01 -0.01 3 6 0.00 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 -0.01 4 1 0.00 0.00 0.01 -0.04 0.02 -0.02 -0.01 0.00 -0.02 5 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.01 -0.01 0.00 6 1 0.01 0.01 0.00 -0.08 0.00 0.03 -0.02 -0.01 0.00 7 6 0.00 0.00 0.00 -0.01 -0.05 0.04 0.00 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 -0.09 0.06 0.00 -0.01 0.01 9 6 -0.01 -0.01 -0.01 0.11 -0.01 0.05 0.02 0.00 0.01 10 8 -0.02 -0.01 -0.02 0.39 -0.02 0.19 0.04 0.00 0.03 11 8 0.01 0.00 0.00 -0.13 -0.01 -0.06 0.00 0.00 0.00 12 6 0.00 0.01 -0.01 -0.04 0.00 -0.03 -0.01 -0.01 0.00 13 8 -0.01 0.02 -0.01 -0.12 0.14 -0.13 -0.02 0.01 -0.01 14 8 0.00 0.00 0.00 -0.01 -0.07 0.01 0.00 -0.01 0.01 15 6 0.01 -0.01 0.04 -0.12 0.07 -0.14 -0.02 0.01 -0.01 16 1 0.37 -0.46 -0.05 0.05 0.07 -0.19 0.00 0.02 -0.01 17 1 -0.13 0.12 0.58 -0.30 0.04 -0.04 -0.05 0.01 0.00 18 1 -0.20 0.28 -0.40 -0.18 0.20 -0.29 -0.02 0.03 -0.02 19 6 0.02 0.00 -0.01 0.00 -0.06 0.08 0.00 0.01 -0.02 20 1 0.02 0.00 -0.01 0.33 0.02 0.10 -0.57 0.01 0.06 21 1 0.02 -0.01 -0.01 -0.09 -0.26 0.34 0.20 0.18 -0.53 22 1 0.02 0.01 0.00 -0.16 0.01 -0.11 0.35 -0.16 0.40 7 8 9 A A A Frequencies -- 101.2051 128.7359 164.9206 Red. masses -- 4.0890 4.2440 4.5536 Frc consts -- 0.0247 0.0414 0.0730 IR Inten -- 0.8317 4.1993 1.7680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.12 0.06 0.05 -0.01 0.02 -0.02 -0.02 2 1 -0.28 0.03 0.15 0.07 0.11 -0.03 0.06 0.07 -0.05 3 6 0.03 -0.06 0.09 0.01 -0.03 -0.08 0.04 -0.14 -0.12 4 1 0.02 -0.05 0.16 0.00 -0.03 -0.17 0.09 -0.23 -0.25 5 6 0.14 -0.15 -0.09 -0.01 -0.11 -0.03 -0.02 -0.10 -0.03 6 1 0.30 -0.27 -0.13 -0.07 -0.17 -0.03 -0.06 -0.18 -0.04 7 6 0.01 -0.04 -0.15 0.04 -0.09 0.04 -0.03 0.06 0.05 8 1 -0.08 0.08 -0.23 0.04 -0.05 0.02 0.04 0.12 0.03 9 6 -0.02 0.00 0.09 0.05 0.04 0.04 0.06 -0.03 0.07 10 8 0.07 -0.08 0.05 -0.11 0.07 -0.02 0.07 -0.03 0.07 11 8 -0.02 0.12 0.04 0.20 0.02 0.11 0.15 -0.01 0.10 12 6 -0.02 -0.04 -0.10 0.02 -0.08 0.05 -0.10 0.13 0.06 13 8 -0.11 -0.08 -0.06 -0.07 0.05 -0.05 -0.03 0.13 0.05 14 8 0.04 0.05 -0.02 0.09 -0.18 0.13 -0.21 0.13 -0.07 15 6 -0.01 0.07 0.15 -0.12 0.09 -0.10 0.06 -0.18 -0.05 16 1 -0.14 0.03 0.19 0.03 0.22 -0.15 0.08 -0.27 -0.06 17 1 0.01 0.08 0.15 -0.40 -0.02 -0.11 0.34 -0.07 -0.04 18 1 0.08 0.12 0.24 -0.13 0.24 -0.20 -0.04 -0.40 -0.06 19 6 0.03 0.16 -0.12 -0.10 0.11 -0.06 -0.03 0.07 -0.09 20 1 0.10 0.06 -0.20 -0.05 -0.03 -0.17 -0.02 -0.07 -0.20 21 1 0.01 0.17 -0.08 -0.20 0.32 0.09 -0.08 0.23 -0.03 22 1 -0.01 0.29 -0.18 -0.26 0.09 -0.22 -0.11 0.09 -0.18 10 11 12 A A A Frequencies -- 180.1145 250.6676 271.7269 Red. masses -- 4.2984 3.6829 6.5204 Frc consts -- 0.0822 0.1363 0.2837 IR Inten -- 5.5867 1.1919 16.8649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.08 -0.03 -0.06 -0.13 -0.07 -0.08 2 1 -0.09 -0.03 0.02 0.24 0.02 -0.12 -0.04 -0.09 -0.08 3 6 -0.08 0.12 0.09 -0.01 -0.07 -0.11 -0.11 -0.01 0.01 4 1 -0.12 0.19 0.19 0.04 -0.16 -0.24 -0.09 0.01 0.15 5 6 -0.06 0.14 0.06 -0.12 0.06 0.06 -0.07 0.18 -0.12 6 1 -0.08 0.31 0.09 -0.27 0.21 0.11 0.06 0.20 -0.13 7 6 -0.01 -0.08 -0.02 -0.01 -0.06 0.09 -0.18 0.30 -0.19 8 1 -0.05 -0.20 0.04 0.02 -0.20 0.17 -0.10 0.29 -0.16 9 6 0.12 -0.01 -0.02 -0.05 -0.04 0.08 -0.07 -0.11 0.04 10 8 0.07 0.01 -0.02 -0.07 0.04 0.15 0.08 -0.09 0.13 11 8 0.25 -0.11 0.07 -0.09 -0.01 0.07 0.09 -0.13 0.12 12 6 -0.02 -0.04 -0.12 0.04 -0.05 -0.06 -0.03 0.12 -0.03 13 8 -0.06 -0.03 -0.12 0.13 0.03 -0.12 0.12 -0.04 0.09 14 8 -0.02 0.07 -0.11 0.02 0.00 -0.10 0.13 -0.10 0.14 15 6 -0.01 0.02 0.15 -0.04 0.05 0.13 0.01 0.07 -0.05 16 1 -0.19 -0.08 0.21 -0.22 -0.01 0.19 0.12 0.19 -0.09 17 1 0.08 0.06 0.17 -0.06 0.05 0.16 -0.17 -0.01 -0.09 18 1 0.09 0.04 0.26 0.08 0.15 0.24 -0.01 0.14 -0.12 19 6 -0.14 -0.06 0.04 0.09 0.05 -0.13 0.02 -0.05 -0.14 20 1 -0.22 -0.12 0.01 0.17 -0.07 -0.23 0.03 -0.22 -0.27 21 1 -0.21 0.20 0.13 0.11 -0.02 -0.17 0.00 0.08 -0.13 22 1 -0.25 -0.24 -0.05 0.11 0.27 -0.16 -0.01 0.08 -0.20 13 14 15 A A A Frequencies -- 291.8131 349.0445 387.9096 Red. masses -- 4.9872 3.8106 4.1764 Frc consts -- 0.2502 0.2735 0.3703 IR Inten -- 21.7586 12.7672 1.0817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.05 -0.07 0.03 0.00 0.05 -0.01 0.02 2 1 -0.05 0.03 0.03 -0.22 -0.07 0.08 -0.05 -0.01 0.05 3 6 -0.06 -0.08 -0.03 -0.05 0.14 0.12 0.21 -0.05 0.00 4 1 -0.06 -0.09 -0.10 -0.21 0.34 0.27 0.37 -0.24 -0.03 5 6 -0.05 -0.15 -0.03 0.06 -0.17 -0.04 0.18 0.15 0.05 6 1 -0.01 -0.41 -0.08 0.17 -0.46 -0.10 0.22 0.38 0.07 7 6 -0.10 0.10 0.05 0.04 -0.03 0.03 0.00 0.09 -0.10 8 1 -0.09 0.19 -0.01 -0.02 0.14 -0.08 0.00 0.09 -0.11 9 6 0.01 0.03 -0.02 0.02 0.00 -0.08 0.03 0.03 -0.03 10 8 0.06 -0.13 -0.15 -0.02 0.20 0.08 0.00 0.09 0.01 11 8 0.05 0.07 -0.04 0.00 -0.14 -0.04 0.01 0.00 -0.04 12 6 0.00 0.03 0.01 0.00 0.00 0.07 -0.08 0.03 -0.01 13 8 0.30 0.14 -0.07 0.10 0.10 -0.01 0.01 -0.02 0.03 14 8 -0.01 -0.07 -0.04 -0.06 0.00 0.00 -0.13 -0.17 -0.03 15 6 -0.12 0.03 0.13 -0.06 -0.02 0.04 -0.24 -0.11 0.08 16 1 -0.27 0.02 0.18 -0.09 -0.03 0.05 -0.34 -0.12 0.11 17 1 -0.20 0.01 0.15 -0.04 -0.01 0.04 -0.31 -0.12 0.11 18 1 0.01 0.17 0.23 -0.03 -0.01 0.06 -0.12 0.03 0.15 19 6 -0.07 0.02 0.15 0.05 -0.12 -0.16 0.01 0.00 -0.01 20 1 -0.13 0.13 0.25 0.09 -0.19 -0.23 0.01 0.02 0.01 21 1 -0.09 0.05 0.18 0.06 -0.12 -0.17 0.00 -0.01 0.00 22 1 -0.09 -0.18 0.17 0.05 0.02 -0.18 0.00 -0.02 -0.01 16 17 18 A A A Frequencies -- 479.7216 574.3680 606.8617 Red. masses -- 5.2970 4.3542 6.0137 Frc consts -- 0.7182 0.8463 1.3049 IR Inten -- 5.7063 8.2479 5.2951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.16 0.05 0.20 0.08 0.03 -0.02 0.15 2 1 -0.16 -0.07 0.18 0.02 0.33 0.04 -0.32 0.31 0.15 3 6 0.03 -0.23 0.03 0.04 0.11 -0.05 -0.13 -0.11 0.01 4 1 0.23 -0.52 -0.23 0.10 0.00 -0.30 -0.14 -0.07 0.05 5 6 -0.06 -0.08 0.17 0.01 -0.01 0.06 -0.04 0.05 -0.11 6 1 -0.05 -0.15 0.15 0.00 -0.32 0.00 -0.07 0.48 -0.03 7 6 -0.21 0.11 0.11 -0.06 0.15 0.11 -0.02 -0.07 -0.15 8 1 -0.26 0.02 0.12 -0.26 0.32 -0.06 0.08 -0.08 -0.11 9 6 0.04 0.05 -0.12 0.12 0.11 0.13 0.47 -0.04 0.20 10 8 0.01 0.23 0.03 0.01 -0.10 -0.14 -0.14 0.04 -0.05 11 8 0.07 -0.01 -0.12 -0.10 -0.13 0.10 -0.09 0.00 -0.08 12 6 -0.04 0.04 -0.12 0.07 0.00 -0.03 -0.08 -0.01 0.01 13 8 -0.04 -0.10 -0.02 -0.10 -0.05 0.01 0.10 0.04 -0.02 14 8 0.11 0.02 0.00 0.03 -0.04 -0.09 -0.03 0.04 0.10 15 6 0.11 0.07 -0.03 -0.01 -0.01 0.00 0.01 0.01 0.00 16 1 0.13 0.08 -0.04 -0.10 -0.05 0.03 0.11 0.06 -0.04 17 1 0.08 0.05 -0.04 -0.05 -0.01 0.04 0.05 0.01 -0.04 18 1 0.08 0.06 -0.05 0.07 0.09 0.05 -0.08 -0.11 -0.06 19 6 0.01 -0.05 -0.03 0.01 -0.13 -0.08 0.01 -0.04 -0.03 20 1 0.00 0.02 0.02 0.05 -0.28 -0.21 0.01 -0.01 -0.01 21 1 -0.01 -0.04 0.00 0.05 -0.13 -0.16 0.02 -0.10 -0.04 22 1 -0.02 -0.14 -0.04 0.08 0.17 -0.08 0.03 -0.01 -0.01 19 20 21 A A A Frequencies -- 640.5929 667.1576 732.2568 Red. masses -- 4.0068 5.0250 4.0520 Frc consts -- 0.9688 1.3178 1.2801 IR Inten -- 32.6911 4.7063 11.3442 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.14 -0.05 -0.03 -0.04 -0.15 -0.01 0.04 0.19 2 1 0.29 -0.19 -0.09 -0.37 0.08 -0.08 0.11 0.01 0.16 3 6 -0.08 -0.02 0.04 0.05 0.11 -0.04 -0.15 -0.15 0.04 4 1 -0.17 0.12 0.22 -0.15 0.36 0.12 -0.15 -0.13 0.04 5 6 -0.02 0.01 -0.06 0.01 -0.10 0.06 -0.06 0.02 -0.17 6 1 0.05 -0.22 -0.11 -0.11 -0.30 0.05 -0.17 0.33 -0.08 7 6 0.01 0.18 0.08 0.08 -0.02 0.14 0.18 -0.03 0.00 8 1 -0.15 0.49 -0.15 0.16 -0.27 0.29 0.47 -0.29 0.23 9 6 0.14 -0.13 0.03 0.13 -0.10 0.06 -0.09 0.09 -0.05 10 8 -0.08 0.03 0.08 -0.07 -0.03 0.04 0.05 0.04 -0.04 11 8 0.02 0.07 -0.09 -0.02 0.04 -0.03 0.01 -0.03 0.03 12 6 0.19 -0.05 0.08 -0.16 0.34 -0.24 0.06 0.17 -0.01 13 8 -0.14 0.01 0.03 0.01 -0.09 0.09 -0.05 0.02 0.12 14 8 0.03 -0.05 -0.16 0.07 -0.09 -0.02 0.05 -0.08 -0.12 15 6 -0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 16 1 -0.18 -0.09 0.05 -0.07 -0.04 0.02 -0.19 -0.11 0.05 17 1 -0.08 -0.01 0.07 -0.07 -0.02 0.02 -0.10 -0.03 0.07 18 1 0.13 0.16 0.10 0.06 0.11 0.04 0.16 0.21 0.10 19 6 0.00 0.06 0.03 0.00 0.05 0.02 0.00 -0.05 -0.02 20 1 -0.03 0.17 0.12 -0.02 0.08 0.06 0.01 -0.08 -0.05 21 1 -0.03 0.05 0.09 -0.01 0.03 0.05 0.01 -0.04 -0.04 22 1 -0.04 -0.14 0.04 -0.01 -0.03 0.03 0.02 0.05 -0.02 22 23 24 A A A Frequencies -- 825.7904 866.8833 890.5687 Red. masses -- 1.5678 1.3516 2.0047 Frc consts -- 0.6299 0.5984 0.9368 IR Inten -- 17.6772 62.8886 17.6248 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.05 0.04 -0.03 -0.02 -0.10 -0.06 -0.05 2 1 0.52 -0.13 -0.04 -0.10 0.02 0.00 0.54 -0.21 -0.16 3 6 -0.09 0.06 0.03 0.04 -0.08 -0.03 0.01 -0.09 0.01 4 1 0.10 -0.21 -0.22 -0.35 0.44 0.34 -0.01 0.00 0.39 5 6 0.02 -0.01 -0.03 0.03 -0.07 0.01 -0.02 0.09 0.00 6 1 -0.03 0.13 0.01 -0.22 0.51 0.15 0.19 -0.45 -0.13 7 6 0.06 -0.07 0.05 -0.03 0.00 0.04 0.06 0.00 0.04 8 1 -0.34 0.52 -0.39 -0.18 0.32 -0.19 0.00 -0.05 0.05 9 6 -0.02 -0.01 0.00 -0.01 0.03 -0.03 0.08 0.05 -0.02 10 8 0.00 -0.01 0.02 0.02 0.02 -0.04 0.03 0.06 -0.08 11 8 0.01 0.00 -0.02 -0.02 -0.02 0.04 -0.06 -0.03 0.08 12 6 -0.07 0.07 -0.08 -0.01 0.00 -0.01 -0.02 0.00 -0.04 13 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 14 8 0.00 0.00 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 15 6 -0.01 0.00 0.01 0.01 0.01 0.00 -0.03 -0.01 0.01 16 1 0.03 0.01 -0.01 0.01 0.00 0.00 0.05 0.02 -0.02 17 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.02 -0.01 -0.02 18 1 -0.05 -0.06 -0.02 0.01 0.01 0.00 -0.10 -0.11 -0.04 19 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.04 0.04 20 1 0.00 0.02 0.02 0.01 -0.05 -0.04 0.01 -0.12 -0.09 21 1 0.00 -0.01 0.01 0.01 0.02 -0.02 0.02 0.04 -0.04 22 1 -0.01 -0.05 0.00 0.03 0.15 0.02 0.06 0.31 0.04 25 26 27 A A A Frequencies -- 923.1385 947.6186 974.8304 Red. masses -- 2.3758 1.7003 2.6883 Frc consts -- 1.1929 0.8996 1.5052 IR Inten -- 13.3889 10.8580 32.2744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.09 -0.16 0.06 -0.03 0.04 -0.03 0.01 2 1 0.12 0.24 0.00 0.71 -0.03 -0.22 -0.19 -0.09 0.09 3 6 0.07 -0.10 -0.08 0.03 0.03 0.01 -0.05 0.05 0.03 4 1 -0.35 0.47 0.32 0.05 0.02 0.09 0.06 -0.11 -0.14 5 6 -0.03 0.10 -0.01 0.06 -0.11 0.00 0.05 -0.09 -0.09 6 1 -0.01 -0.30 -0.08 -0.09 0.45 0.13 -0.20 0.31 0.02 7 6 0.07 0.02 0.05 -0.05 0.03 -0.01 0.04 0.18 0.10 8 1 -0.06 0.06 -0.01 0.15 -0.23 0.19 0.28 -0.16 0.32 9 6 -0.07 0.01 0.06 0.03 0.01 0.06 0.00 -0.02 -0.03 10 8 -0.02 -0.04 0.06 -0.02 -0.01 0.01 0.00 0.00 0.00 11 8 0.06 0.05 -0.08 0.01 0.03 -0.03 -0.01 -0.01 0.01 12 6 0.01 -0.01 -0.05 0.00 -0.01 0.02 0.10 -0.02 -0.08 13 8 0.01 -0.04 -0.05 0.00 0.01 0.01 -0.01 -0.07 -0.09 14 8 -0.01 0.03 0.05 0.00 -0.01 -0.01 0.00 0.07 0.08 15 6 -0.05 -0.02 0.02 0.02 0.01 0.00 -0.14 -0.06 0.05 16 1 0.07 0.03 -0.02 -0.01 0.00 0.00 0.19 0.09 -0.06 17 1 0.02 -0.01 -0.04 0.00 0.00 0.01 0.04 -0.04 -0.09 18 1 -0.16 -0.18 -0.06 0.04 0.04 0.01 -0.40 -0.43 -0.13 19 6 0.01 -0.09 -0.07 0.01 -0.05 -0.03 0.00 0.03 0.02 20 1 -0.01 0.12 0.09 -0.01 0.03 0.02 0.01 -0.01 -0.01 21 1 -0.03 -0.09 0.03 -0.01 -0.01 0.02 0.01 0.01 -0.01 22 1 -0.07 -0.39 -0.06 -0.03 -0.16 -0.04 0.01 0.08 0.02 28 29 30 A A A Frequencies -- 1062.8164 1067.0123 1084.8956 Red. masses -- 1.2854 1.2646 1.6581 Frc consts -- 0.8555 0.8483 1.1498 IR Inten -- 5.4479 5.6921 21.8401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 -0.07 2 1 0.03 0.06 -0.02 0.00 0.01 -0.01 -0.16 0.21 -0.07 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.03 4 1 0.01 0.00 0.01 0.01 0.00 0.01 0.40 -0.38 0.63 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 6 1 0.01 0.01 0.00 0.02 0.01 0.00 -0.27 -0.05 -0.01 7 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 0.05 8 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.05 0.08 0.02 9 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.08 0.05 10 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 11 8 0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.06 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.02 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 14 8 -0.01 0.00 0.00 0.05 -0.03 0.02 -0.04 -0.03 0.00 15 6 0.01 0.00 0.00 -0.08 0.08 -0.07 0.05 0.04 0.00 16 1 0.00 0.01 0.00 -0.24 -0.48 0.04 0.00 0.00 0.01 17 1 -0.02 -0.01 0.00 0.64 0.38 0.16 0.01 0.02 0.01 18 1 0.01 0.02 0.00 -0.06 -0.30 0.14 0.04 0.04 0.01 19 6 -0.12 0.06 -0.04 0.00 0.00 0.00 0.00 -0.08 -0.06 20 1 0.25 0.36 0.18 0.01 0.02 0.01 0.00 0.12 0.09 21 1 0.09 -0.74 -0.16 0.00 -0.03 -0.01 -0.03 -0.07 0.03 22 1 0.22 0.24 0.23 0.01 0.00 0.01 -0.02 -0.22 -0.03 31 32 33 A A A Frequencies -- 1095.8982 1109.4040 1113.9164 Red. masses -- 5.9454 1.9287 1.7439 Frc consts -- 4.2070 1.3986 1.2749 IR Inten -- 4.7799 64.7037 73.3351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.12 0.01 -0.05 -0.06 0.00 0.01 0.04 2 1 -0.04 0.24 -0.18 -0.07 -0.02 -0.04 0.02 -0.26 0.10 3 6 -0.02 -0.03 0.04 -0.04 -0.03 0.01 0.04 0.03 -0.01 4 1 0.16 -0.21 0.20 -0.21 0.11 -0.33 0.05 0.02 0.02 5 6 -0.06 -0.05 0.13 0.00 -0.01 0.01 0.01 0.01 -0.01 6 1 -0.05 -0.03 0.13 0.77 0.22 -0.08 -0.57 -0.18 0.06 7 6 -0.07 -0.14 -0.14 0.00 0.00 0.05 0.00 0.01 -0.04 8 1 -0.38 0.02 -0.26 0.02 0.00 0.05 0.03 0.01 -0.03 9 6 0.00 0.07 0.05 0.01 0.01 -0.01 0.02 -0.06 -0.04 10 8 0.01 0.02 -0.03 0.01 0.01 -0.01 -0.01 -0.01 0.03 11 8 0.00 0.09 0.06 0.01 0.15 0.06 0.04 0.13 -0.01 12 6 0.17 0.11 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 13 8 -0.01 0.07 0.09 0.00 0.00 0.00 0.00 0.00 -0.01 14 8 0.24 0.19 -0.02 -0.03 -0.05 -0.02 0.00 0.01 0.02 15 6 -0.27 -0.25 0.00 0.03 0.05 0.04 0.00 -0.01 -0.02 16 1 0.05 0.06 -0.08 0.15 0.09 -0.01 -0.09 -0.05 0.01 17 1 -0.14 -0.16 -0.06 0.06 0.02 -0.06 -0.02 0.00 0.04 18 1 -0.17 -0.11 -0.04 -0.13 -0.14 -0.06 0.08 0.07 0.04 19 6 -0.02 -0.11 -0.07 -0.04 -0.16 -0.04 -0.07 -0.14 0.05 20 1 0.03 0.11 0.09 0.03 -0.06 0.00 0.05 -0.36 -0.18 21 1 -0.02 -0.15 0.00 -0.01 -0.11 -0.06 0.05 -0.06 -0.18 22 1 0.02 -0.13 0.01 0.05 0.11 0.02 0.09 0.51 0.05 34 35 36 A A A Frequencies -- 1121.9919 1131.5738 1184.0986 Red. masses -- 1.7800 1.4245 2.7670 Frc consts -- 1.3202 1.0747 2.2857 IR Inten -- 80.1491 15.4113 300.5133 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.02 0.01 -0.02 0.00 -0.01 -0.02 2 1 -0.04 -0.13 0.04 0.02 0.58 -0.18 0.02 0.13 -0.06 3 6 -0.01 -0.01 0.00 -0.04 -0.01 0.01 -0.02 -0.02 0.01 4 1 -0.12 0.08 -0.18 0.10 -0.13 0.23 -0.03 -0.01 -0.04 5 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 6 1 0.22 0.09 -0.03 0.38 0.13 -0.04 -0.09 -0.04 0.02 7 6 0.02 0.05 0.05 -0.01 0.00 0.04 -0.01 -0.02 -0.05 8 1 0.13 0.05 0.07 -0.01 0.00 0.04 -0.64 -0.40 0.01 9 6 0.01 0.01 0.00 -0.04 0.01 0.02 0.00 -0.01 -0.01 10 8 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.01 0.01 -0.01 11 8 -0.01 0.02 0.04 0.04 -0.02 -0.10 -0.01 0.00 0.02 12 6 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.26 0.09 -0.11 13 8 0.01 -0.03 -0.05 0.00 -0.01 -0.01 -0.01 0.01 0.01 14 8 0.02 0.09 0.09 0.01 0.02 0.02 -0.16 -0.03 0.12 15 6 0.00 -0.10 -0.12 -0.01 -0.03 -0.02 0.07 0.04 -0.05 16 1 -0.46 -0.23 0.06 -0.09 -0.04 0.01 -0.33 -0.13 0.10 17 1 -0.18 -0.03 0.20 -0.04 -0.01 0.04 -0.20 0.02 0.22 18 1 0.42 0.43 0.19 0.08 0.08 0.04 0.08 -0.05 0.09 19 6 0.01 -0.02 -0.04 -0.02 0.01 0.09 0.00 0.00 -0.01 20 1 0.00 0.13 0.09 0.01 -0.35 -0.22 -0.02 0.02 0.01 21 1 -0.03 -0.03 0.05 0.07 0.07 -0.15 -0.02 0.00 0.04 22 1 -0.01 -0.14 0.00 0.01 0.35 -0.01 0.01 -0.03 0.01 37 38 39 A A A Frequencies -- 1219.3717 1237.6575 1238.2701 Red. masses -- 1.6283 1.0971 1.0568 Frc consts -- 1.4265 0.9902 0.9548 IR Inten -- 82.4091 48.6041 29.7146 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 -0.05 -0.44 0.21 -0.04 -0.19 0.06 0.00 -0.02 0.01 3 6 0.01 0.03 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.24 -0.13 0.53 0.01 0.00 0.01 0.01 0.00 0.01 5 6 -0.04 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.40 0.18 -0.10 0.03 0.02 -0.01 0.01 0.00 0.00 7 6 -0.05 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.28 -0.19 0.07 -0.03 -0.01 0.00 0.04 0.03 0.00 9 6 0.03 -0.08 -0.06 0.00 0.04 0.04 0.00 0.00 0.00 10 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 0.04 -0.04 16 1 0.00 0.01 0.00 -0.03 0.02 0.01 0.51 -0.22 -0.16 17 1 0.01 0.00 0.00 0.01 0.00 0.01 -0.36 -0.07 0.11 18 1 0.01 0.02 0.00 -0.02 0.01 -0.03 0.29 -0.31 0.57 19 6 0.00 0.00 -0.01 0.05 -0.01 0.05 0.00 0.00 0.00 20 1 -0.03 0.04 0.03 -0.41 0.15 0.20 -0.02 0.01 0.01 21 1 -0.05 0.01 0.09 0.20 -0.26 -0.32 0.01 -0.01 -0.02 22 1 0.06 0.04 0.05 -0.44 0.20 -0.52 -0.02 0.01 -0.03 40 41 42 A A A Frequencies -- 1241.2172 1245.4634 1252.2599 Red. masses -- 1.2310 1.0763 1.5042 Frc consts -- 1.1174 0.9837 1.3897 IR Inten -- 24.3235 28.3599 69.5334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.01 0.01 -0.01 0.00 0.01 0.05 2 1 -0.08 -0.38 0.12 -0.02 -0.08 0.03 0.11 0.47 -0.14 3 6 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 4 1 0.01 -0.01 0.02 0.03 -0.02 0.04 -0.02 0.01 -0.01 5 6 -0.02 -0.01 0.00 -0.03 -0.01 0.02 0.04 0.01 -0.01 6 1 0.05 0.04 -0.01 0.04 0.02 0.01 -0.06 -0.05 0.00 7 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 8 1 -0.04 0.00 -0.01 0.23 0.16 -0.04 -0.14 -0.14 0.04 9 6 -0.01 0.07 0.08 0.00 0.01 0.01 0.02 -0.11 -0.12 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 11 8 0.01 -0.01 -0.04 0.00 0.00 -0.01 -0.03 0.01 0.07 12 6 0.02 0.01 -0.01 0.01 0.00 0.00 -0.04 -0.01 0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.02 15 6 0.00 0.00 0.00 0.03 -0.02 -0.05 0.00 -0.01 -0.01 16 1 -0.01 -0.02 0.01 -0.19 0.52 0.02 0.01 0.17 -0.02 17 1 -0.01 -0.01 -0.01 -0.12 0.17 0.64 0.01 0.06 0.17 18 1 0.00 0.00 0.00 -0.10 -0.35 0.03 0.00 -0.06 0.02 19 6 -0.05 0.00 0.05 0.00 0.00 0.00 -0.02 -0.03 0.03 20 1 0.61 -0.03 -0.10 -0.02 -0.04 -0.03 0.31 0.33 0.23 21 1 0.18 0.25 -0.49 -0.02 -0.02 0.05 0.15 0.26 -0.42 22 1 -0.09 -0.30 0.02 0.03 0.00 0.03 -0.20 -0.06 -0.18 43 44 45 A A A Frequencies -- 1261.0840 1334.0533 1335.1101 Red. masses -- 1.5330 1.1993 1.2028 Frc consts -- 1.4365 1.2576 1.2632 IR Inten -- 222.2737 64.2927 65.3024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.01 0.00 0.01 0.01 0.00 0.00 0.01 2 1 0.01 0.08 -0.02 0.01 0.06 -0.02 0.02 0.06 -0.02 3 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.10 -0.08 0.14 0.01 -0.01 0.02 0.00 0.01 0.00 5 6 -0.08 -0.02 0.07 0.00 0.00 0.01 0.01 0.01 -0.01 6 1 0.10 0.02 0.05 0.00 0.00 0.01 0.00 -0.01 -0.01 7 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 8 1 0.69 0.48 -0.11 0.05 0.03 -0.01 -0.03 -0.03 0.01 9 6 0.02 -0.06 -0.05 0.01 -0.04 -0.03 0.01 -0.03 -0.03 10 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 11 8 -0.01 0.00 0.03 -0.01 0.04 0.04 -0.01 0.03 0.03 12 6 0.10 0.04 -0.04 0.03 0.01 -0.01 -0.04 -0.02 0.01 13 8 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 14 8 -0.05 0.00 0.04 -0.04 -0.02 0.01 0.05 0.02 -0.02 15 6 0.01 0.02 0.01 -0.04 -0.03 0.00 0.05 0.04 0.00 16 1 -0.09 -0.25 0.05 0.26 0.24 -0.10 -0.32 -0.30 0.12 17 1 -0.06 -0.09 -0.21 0.32 0.13 0.06 -0.40 -0.16 -0.08 18 1 -0.03 0.05 -0.06 0.18 0.29 0.11 -0.23 -0.36 -0.13 19 6 0.00 0.00 0.01 0.00 0.06 0.02 0.00 0.05 0.02 20 1 0.07 0.12 0.09 -0.04 -0.35 -0.28 -0.03 -0.28 -0.22 21 1 0.03 0.08 -0.10 0.11 -0.41 -0.09 0.08 -0.33 -0.07 22 1 -0.05 0.00 -0.05 -0.15 -0.42 -0.03 -0.12 -0.33 -0.02 46 47 48 A A A Frequencies -- 1418.9111 1474.7049 1517.4700 Red. masses -- 6.7123 7.3069 6.4797 Frc consts -- 7.9622 9.3626 8.7912 IR Inten -- 14.1300 41.3027 39.3500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.32 -0.25 -0.04 -0.26 0.22 -0.05 -0.16 0.10 2 1 -0.23 -0.05 -0.07 0.10 0.13 0.04 0.10 0.30 -0.04 3 6 0.08 -0.19 0.31 0.03 0.19 -0.24 0.41 0.12 0.18 4 1 0.06 -0.23 -0.13 0.17 0.05 0.25 0.26 0.22 -0.28 5 6 -0.25 -0.09 0.04 -0.26 -0.18 0.22 -0.33 -0.01 -0.32 6 1 -0.08 0.23 0.08 0.26 0.22 0.16 0.06 0.23 -0.35 7 6 0.30 0.14 -0.07 0.32 0.22 -0.21 -0.11 -0.09 0.11 8 1 -0.49 -0.03 -0.19 -0.33 -0.17 -0.16 -0.13 0.10 -0.01 9 6 0.05 -0.08 -0.04 -0.02 0.04 0.01 0.00 0.00 0.02 10 8 -0.02 -0.03 0.02 0.02 0.03 -0.02 0.01 0.03 -0.02 11 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 6 -0.09 -0.04 0.04 -0.06 -0.04 0.02 0.04 0.02 -0.03 13 8 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 14 8 0.00 -0.01 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.01 15 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 16 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1793.5536 1808.5962 2667.6596 Red. masses -- 12.6832 11.6895 1.0917 Frc consts -- 24.0386 22.5283 4.5773 IR Inten -- 548.1133 297.6819 58.1841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 2 1 0.07 0.06 -0.01 0.02 0.00 0.01 0.00 0.00 0.01 3 6 0.02 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 4 1 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 -0.01 0.02 0.01 -0.03 0.00 0.00 0.00 7 6 0.01 0.01 0.01 -0.04 -0.06 -0.04 0.00 0.00 0.00 8 1 0.05 0.06 -0.01 -0.27 -0.13 0.05 0.00 0.00 0.00 9 6 0.27 0.56 -0.50 0.06 0.14 -0.09 0.00 0.00 0.00 10 8 -0.19 -0.34 0.35 -0.04 -0.07 0.07 0.00 0.00 0.00 11 8 -0.02 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.01 -0.10 -0.15 0.05 0.48 0.59 0.00 0.00 0.00 13 8 0.00 0.07 0.09 0.00 -0.30 -0.39 0.00 0.00 0.00 14 8 -0.01 0.00 0.01 0.01 -0.02 -0.03 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 16 1 0.02 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 0.01 17 1 0.01 -0.01 -0.01 -0.05 -0.01 0.02 0.00 0.00 0.00 18 1 0.01 0.02 0.00 -0.07 -0.08 -0.03 -0.01 0.00 0.00 19 6 0.01 0.02 -0.01 0.00 0.01 0.00 0.06 -0.03 0.06 20 1 0.04 -0.06 -0.04 0.01 -0.01 -0.01 -0.05 0.42 -0.53 21 1 0.03 -0.04 -0.04 -0.01 -0.03 -0.02 -0.66 -0.11 -0.28 22 1 -0.03 -0.12 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.06 52 53 54 A A A Frequencies -- 2672.4300 2685.7407 2688.3124 Red. masses -- 1.0910 1.0910 1.0917 Frc consts -- 4.5909 4.6364 4.6483 IR Inten -- 59.9295 71.5337 57.0926 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 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 -0.04 0.07 0.00 0.00 0.00 -0.05 0.05 0.05 16 1 -0.21 -0.06 -0.72 0.01 0.00 0.04 -0.15 0.01 -0.38 17 1 -0.21 0.60 -0.18 -0.01 0.02 -0.01 0.15 -0.44 0.19 18 1 0.04 -0.03 0.02 -0.04 0.02 0.03 0.57 -0.23 -0.43 19 6 0.00 0.00 0.00 0.07 0.02 -0.05 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.09 -0.32 0.40 0.01 -0.02 0.02 21 1 -0.01 0.00 -0.01 -0.39 -0.05 -0.22 -0.03 0.00 -0.02 22 1 -0.01 0.00 0.01 -0.51 0.13 0.48 -0.04 0.01 0.04 55 56 57 A A A Frequencies -- 2707.1618 2716.2111 2752.6967 Red. masses -- 1.0706 1.0697 1.0231 Frc consts -- 4.6228 4.6499 4.5674 IR Inten -- 112.2769 181.7585 24.6280 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.02 -0.06 0.00 0.00 0.00 2 1 -0.11 -0.12 -0.40 0.22 0.25 0.83 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 -0.05 -0.05 0.01 0.02 0.02 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.02 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.03 7 6 0.02 -0.03 -0.06 0.01 -0.01 -0.03 0.00 0.00 0.00 8 1 -0.21 0.42 0.76 -0.10 0.20 0.37 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 17 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.01 18 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.03 0.01 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.30 -0.41 21 1 0.00 0.00 0.00 0.01 0.00 0.01 0.47 0.06 0.20 22 1 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.49 0.11 0.46 58 59 60 A A A Frequencies -- 2755.6998 2763.0216 2772.9505 Red. masses -- 1.0224 1.0764 1.0843 Frc consts -- 4.5744 4.8416 4.9123 IR Inten -- 36.7065 108.6637 163.5288 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 -0.01 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.06 3 6 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.06 -0.05 0.01 4 1 0.02 0.01 0.00 0.36 0.30 -0.06 0.66 0.56 -0.10 5 6 0.00 0.00 0.00 -0.01 0.01 -0.07 0.01 -0.01 0.04 6 1 -0.01 0.01 -0.03 0.15 -0.14 0.85 -0.08 0.08 -0.45 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 -0.03 0.05 0.09 0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.14 0.02 0.50 0.00 0.00 0.01 -0.01 0.00 -0.02 17 1 -0.19 0.50 -0.17 0.00 0.01 0.00 0.01 -0.02 0.01 18 1 0.48 -0.21 -0.37 0.01 0.00 -0.01 -0.02 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 21 1 0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 22 1 -0.02 0.01 0.02 -0.01 0.00 0.01 0.02 0.00 -0.02 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1405.923312458.013652954.58437 X 0.99974 0.01674 -0.01561 Y -0.01617 0.99922 0.03594 Z 0.01620 -0.03567 0.99923 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06161 0.03524 0.02932 Rotational constants (GHZ): 1.28367 0.73423 0.61083 1 imaginary frequencies ignored. Zero-point vibrational energy 406981.4 (Joules/Mol) 97.27088 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.86 50.64 64.80 99.69 120.66 (Kelvin) 145.61 185.22 237.28 259.14 360.65 390.95 419.85 502.20 558.11 690.21 826.39 873.14 921.67 959.89 1053.55 1188.13 1247.25 1281.33 1328.19 1363.41 1402.56 1529.15 1535.19 1560.92 1576.75 1596.18 1602.68 1614.29 1628.08 1703.65 1754.40 1780.71 1781.59 1785.83 1791.94 1801.72 1814.42 1919.40 1920.92 2041.49 2121.77 2183.30 2580.52 2602.16 3838.16 3845.03 3864.18 3867.88 3895.00 3908.02 3960.51 3964.83 3975.37 3989.65 Zero-point correction= 0.155011 (Hartree/Particle) Thermal correction to Energy= 0.168310 Thermal correction to Enthalpy= 0.169254 Thermal correction to Gibbs Free Energy= 0.112454 Sum of electronic and zero-point Energies= 0.004426 Sum of electronic and thermal Energies= 0.017726 Sum of electronic and thermal Enthalpies= 0.018670 Sum of electronic and thermal Free Energies= -0.038131 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.616 44.999 119.548 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.702 Vibrational 103.839 39.038 47.545 Vibration 1 0.593 1.985 6.495 Vibration 2 0.594 1.982 5.513 Vibration 3 0.595 1.979 5.024 Vibration 4 0.598 1.969 4.174 Vibration 5 0.601 1.960 3.798 Vibration 6 0.604 1.948 3.431 Vibration 7 0.611 1.925 2.965 Vibration 8 0.623 1.886 2.493 Vibration 9 0.629 1.867 2.327 Vibration 10 0.663 1.762 1.726 Vibration 11 0.675 1.725 1.585 Vibration 12 0.687 1.689 1.463 Vibration 13 0.726 1.577 1.171 Vibration 14 0.756 1.496 1.008 Vibration 15 0.836 1.295 0.711 Vibration 16 0.931 1.087 0.496 Vibration 17 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.188401D-51 -51.724918 -119.101024 Total V=0 0.375881D+20 19.575051 45.073220 Vib (Bot) 0.188958D-65 -65.723636 -151.334264 Vib (Bot) 1 0.965587D+01 0.984791 2.267566 Vib (Bot) 2 0.588105D+01 0.769455 1.771736 Vib (Bot) 3 0.459218D+01 0.662019 1.524356 Vib (Bot) 4 0.297698D+01 0.473776 1.090910 Vib (Bot) 5 0.245414D+01 0.389900 0.897777 Vib (Bot) 6 0.202737D+01 0.306932 0.706737 Vib (Bot) 7 0.158409D+01 0.199781 0.460012 Vib (Bot) 8 0.122396D+01 0.087766 0.202088 Vib (Bot) 9 0.111508D+01 0.047308 0.108930 Vib (Bot) 10 0.778361D+00 -0.108819 -0.250564 Vib (Bot) 11 0.710607D+00 -0.148371 -0.341636 Vib (Bot) 12 0.654679D+00 -0.183972 -0.423611 Vib (Bot) 13 0.528912D+00 -0.276616 -0.636933 Vib (Bot) 14 0.463508D+00 -0.333943 -0.768931 Vib (Bot) 15 0.348716D+00 -0.457528 -1.053498 Vib (Bot) 16 0.266799D+00 -0.573816 -1.321260 Vib (Bot) 17 0.244314D+00 -0.612051 -1.409300 Vib (V=0) 0.376992D+06 5.576333 12.839980 Vib (V=0) 1 0.101688D+02 1.007270 2.319325 Vib (V=0) 2 0.640227D+01 0.806334 1.856652 Vib (V=0) 3 0.511932D+01 0.709213 1.633023 Vib (V=0) 4 0.351868D+01 0.546380 1.258086 Vib (V=0) 5 0.300456D+01 0.477781 1.100131 Vib (V=0) 6 0.258811D+01 0.412983 0.950929 Vib (V=0) 7 0.216113D+01 0.334681 0.770631 Vib (V=0) 8 0.182214D+01 0.260583 0.600014 Vib (V=0) 9 0.172205D+01 0.236046 0.543517 Vib (V=0) 10 0.142512D+01 0.153851 0.354256 Vib (V=0) 11 0.136889D+01 0.136367 0.313997 Vib (V=0) 12 0.132377D+01 0.121814 0.280487 Vib (V=0) 13 0.122784D+01 0.089141 0.205255 Vib (V=0) 14 0.118179D+01 0.072541 0.167032 Vib (V=0) 15 0.110959D+01 0.045163 0.103993 Vib (V=0) 16 0.106673D+01 0.028054 0.064597 Vib (V=0) 17 0.105650D+01 0.023868 0.054959 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.114385D+07 6.058368 13.949907 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016540 0.000017547 -0.000023623 2 1 -0.000001470 0.000001943 -0.000003032 3 6 -0.000014458 -0.000019951 0.000029813 4 1 0.000003577 -0.000004338 -0.000001150 5 6 -0.000004452 -0.000003161 0.000021783 6 1 -0.000002673 -0.000000254 0.000000457 7 6 0.000003567 0.000005965 -0.000018378 8 1 0.000000769 0.000003230 -0.000002813 9 6 -0.000001722 0.000002457 -0.000002225 10 8 -0.000002508 0.000000150 -0.000001682 11 8 -0.000000612 0.000001624 -0.000001483 12 6 0.000003292 -0.000004208 0.000001638 13 8 0.000000246 -0.000001951 -0.000000949 14 8 -0.000001579 0.000001904 0.000001453 15 6 0.000000797 -0.000000886 -0.000002285 16 1 0.000000021 -0.000000541 0.000000404 17 1 -0.000000507 -0.000000248 0.000000135 18 1 0.000000921 0.000000706 0.000000440 19 6 0.000001770 -0.000000688 0.000001364 20 1 0.000000390 -0.000000394 -0.000000039 21 1 -0.000001336 0.000001327 -0.000000483 22 1 -0.000000574 -0.000000233 0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029813 RMS 0.000007479 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039196 RMS 0.000005606 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.32511 0.00030 0.00078 0.00118 0.00506 Eigenvalues --- 0.01069 0.01135 0.01549 0.01803 0.02757 Eigenvalues --- 0.03262 0.04728 0.05093 0.05734 0.06007 Eigenvalues --- 0.06018 0.06050 0.06088 0.06615 0.08899 Eigenvalues --- 0.09060 0.10007 0.10327 0.11373 0.11416 Eigenvalues --- 0.12494 0.13476 0.13705 0.14031 0.14316 Eigenvalues --- 0.14351 0.14910 0.14966 0.16559 0.17421 Eigenvalues --- 0.18213 0.20563 0.21515 0.21916 0.25873 Eigenvalues --- 0.25895 0.26230 0.26257 0.26648 0.26926 Eigenvalues --- 0.27130 0.27651 0.27696 0.28844 0.36141 Eigenvalues --- 0.36361 0.39437 0.40018 0.48198 0.50527 Eigenvalues --- 0.51358 0.58232 0.74739 0.90928 0.91247 Eigenvectors required to have negative eigenvalues: A8 A5 D4 R5 R2 1 -0.42267 -0.41688 0.27273 -0.27073 0.24916 R7 A7 D13 A6 D3 1 0.24897 0.22141 0.21228 0.21129 0.20294 Angle between quadratic step and forces= 82.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074571 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07051 0.00000 0.00000 -0.00001 -0.00001 2.07050 R2 2.69081 -0.00004 0.00000 -0.00006 -0.00006 2.69075 R3 2.80271 0.00000 0.00000 0.00000 0.00000 2.80271 R4 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 R5 2.62312 0.00000 0.00000 -0.00003 -0.00003 2.62309 R6 2.03562 0.00000 0.00000 0.00000 0.00000 2.03561 R7 2.68887 -0.00002 0.00000 -0.00001 -0.00001 2.68886 R8 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R9 2.80592 0.00000 0.00000 0.00001 0.00001 2.80594 R10 2.28842 0.00000 0.00000 0.00000 0.00000 2.28842 R11 2.59954 0.00000 0.00000 -0.00001 -0.00001 2.59953 R12 2.74979 0.00000 0.00000 0.00001 0.00001 2.74981 R13 2.28473 0.00000 0.00000 0.00000 0.00000 2.28473 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.74568 0.00000 0.00000 0.00000 0.00000 2.74569 R16 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R17 2.06898 0.00000 0.00000 0.00000 0.00000 2.06899 R18 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R19 2.06971 0.00000 0.00000 -0.00001 -0.00001 2.06971 R20 2.07253 0.00000 0.00000 0.00003 0.00003 2.07256 R21 2.06815 0.00000 0.00000 -0.00001 -0.00001 2.06814 A1 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A2 1.96111 0.00001 0.00000 0.00006 0.00006 1.96117 A3 2.17569 -0.00001 0.00000 -0.00002 -0.00002 2.17567 A4 2.19975 0.00000 0.00000 -0.00002 -0.00002 2.19974 A5 1.81191 0.00000 0.00000 0.00003 0.00003 1.81194 A6 2.26547 0.00000 0.00000 0.00001 0.00001 2.26548 A7 2.26866 0.00000 0.00000 0.00001 0.00001 2.26867 A8 1.80008 0.00001 0.00000 0.00001 0.00001 1.80009 A9 2.20884 -0.00001 0.00000 -0.00002 -0.00002 2.20882 A10 2.13349 -0.00001 0.00000 -0.00007 -0.00007 2.13342 A11 2.09495 0.00000 0.00000 0.00004 0.00004 2.09500 A12 1.99299 0.00000 0.00000 0.00003 0.00003 1.99302 A13 2.22301 0.00000 0.00000 -0.00002 -0.00002 2.22299 A14 1.92301 0.00000 0.00000 0.00000 0.00000 1.92302 A15 2.13565 0.00000 0.00000 0.00002 0.00002 2.13567 A16 2.03453 0.00000 0.00000 -0.00004 -0.00004 2.03448 A17 2.26717 0.00000 0.00000 0.00000 0.00000 2.26717 A18 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A19 2.13032 0.00000 0.00000 -0.00001 -0.00001 2.13031 A20 2.04128 0.00000 0.00000 -0.00001 -0.00001 2.04126 A21 1.92890 0.00000 0.00000 0.00000 0.00000 1.92889 A22 1.88998 0.00000 0.00000 0.00002 0.00002 1.89000 A23 1.79369 0.00000 0.00000 -0.00002 -0.00002 1.79367 A24 1.93626 0.00000 0.00000 -0.00001 -0.00001 1.93625 A25 1.95644 0.00000 0.00000 0.00001 0.00001 1.95644 A26 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A27 1.93511 0.00000 0.00000 0.00000 0.00000 1.93511 A28 1.87606 0.00000 0.00000 -0.00004 -0.00004 1.87601 A29 1.79416 0.00000 0.00000 0.00000 0.00000 1.79417 A30 1.94198 0.00000 0.00000 0.00002 0.00002 1.94200 A31 1.95642 0.00000 0.00000 0.00001 0.00001 1.95643 A32 1.95330 0.00000 0.00000 0.00002 0.00002 1.95332 D1 0.65227 0.00000 0.00000 0.00020 0.00020 0.65247 D2 -2.38062 0.00000 0.00000 0.00002 0.00002 -2.38060 D3 -2.12116 0.00000 0.00000 0.00004 0.00004 -2.12112 D4 1.12914 -0.00001 0.00000 -0.00013 -0.00013 1.12900 D5 0.66277 0.00000 0.00000 0.00016 0.00016 0.66293 D6 -2.42036 0.00000 0.00000 0.00007 0.00007 -2.42029 D7 -2.82263 0.00000 0.00000 0.00030 0.00030 -2.82233 D8 0.37743 0.00000 0.00000 0.00020 0.00020 0.37763 D9 -2.66603 0.00000 0.00000 -0.00008 -0.00008 -2.66611 D10 0.36584 0.00000 0.00000 -0.00007 -0.00007 0.36577 D11 0.59000 0.00000 0.00000 -0.00026 -0.00026 0.58974 D12 -2.66132 -0.00001 0.00000 -0.00025 -0.00025 -2.66157 D13 1.04912 0.00001 0.00000 0.00026 0.00026 1.04938 D14 -2.48436 0.00001 0.00000 0.00027 0.00027 -2.48409 D15 -2.19712 0.00000 0.00000 0.00027 0.00027 -2.19685 D16 0.55259 0.00000 0.00000 0.00028 0.00028 0.55287 D17 0.38407 0.00000 0.00000 0.00125 0.00125 0.38531 D18 -2.76161 0.00000 0.00000 0.00120 0.00120 -2.76041 D19 -3.11952 0.00000 0.00000 0.00123 0.00123 -3.11829 D20 0.01799 0.00000 0.00000 0.00119 0.00119 0.01918 D21 -3.02681 0.00000 0.00000 0.00053 0.00053 -3.02628 D22 0.16978 0.00000 0.00000 0.00044 0.00044 0.17022 D23 -0.69059 0.00000 0.00000 -0.00039 -0.00039 -0.69098 D24 1.43548 0.00000 0.00000 -0.00039 -0.00039 1.43509 D25 -2.78434 0.00000 0.00000 -0.00040 -0.00040 -2.78474 D26 -3.07779 0.00000 0.00000 0.00000 0.00000 -3.07778 D27 0.06011 0.00000 0.00000 -0.00004 -0.00004 0.06007 D28 -0.77339 0.00000 0.00000 -0.00020 -0.00020 -0.77360 D29 1.35079 0.00000 0.00000 -0.00020 -0.00020 1.35058 D30 -2.86391 0.00000 0.00000 -0.00020 -0.00020 -2.86411 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002560 0.001800 NO RMS Displacement 0.000746 0.001200 YES Predicted change in Energy=-9.017984D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H10O4|JJB215|01-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,1.29665139,1.39853131,0.8830299344|H,1.475541 8405,1.8249971406,1.8763142434|C,1.3788738094,2.2266500201,-0.27238999 8|H,2.0826490328,3.0246184965,-0.4302234188|C,0.2766545654,1.851525412 6,-1.0281660195|H,0.1224853529,1.8897211294,-2.0935933369|C,-0.5833099 789,1.2481370747,-0.0684808422|H,-0.9661664793,1.7962967874,0.80003074 11|C,1.4228378234,-0.0791827505,0.8722999946|O,1.0692925858,-0.8533215 912,1.7337989851|O,2.088193867,-0.4904510565,-0.2592863738|C,-1.385523 8627,0.0540334365,-0.4362970181|O,-1.2128526405,-0.7545938418,-1.31836 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BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 11:26:09 2017.