Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole op t b3lyp try 1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.03801 -1.37042 0.3086 C 0.59752 -0.73312 1.43366 C 0.5834 0.70029 1.44653 C 1.00712 1.36496 0.32985 H 0.88971 -2.44253 0.18073 H 0.08759 -1.26934 2.229 H 0.06474 1.21267 2.25163 H 0.84254 2.43743 0.22415 C 2.08713 -0.75517 -0.58314 H 1.99986 -1.12925 -1.62042 H 3.07677 -1.11535 -0.22604 C 2.07446 0.78656 -0.56645 H 1.98969 1.18144 -1.59587 H 3.05437 1.15502 -0.19144 C -2.41556 -0.00927 0.31857 C -0.64076 0.69608 -0.96517 C -0.63964 -0.67943 -0.98113 H -3.45414 -0.00958 -0.03518 H -0.25041 1.4512 -1.61732 H -0.23524 -1.42196 -1.63789 H -2.27112 -0.01949 1.40669 O -1.74237 -1.16694 -0.24924 O -1.75069 1.1628 -0.22776 Add virtual bond connecting atoms C16 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.21D+00. Add virtual bond connecting atoms H19 and C4 Dist= 4.38D+00. Add virtual bond connecting atoms H19 and H8 Dist= 4.46D+00. Add virtual bond connecting atoms H19 and H13 Dist= 4.26D+00. The following ModRedundant input section has been read: B 4 16 F B 1 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.366 estimate D2E/DX2 ! ! R2 R(1,5) 1.0898 estimate D2E/DX2 ! ! R3 R(1,9) 1.5081 estimate D2E/DX2 ! ! R4 R(1,17) 2.2261 Frozen ! ! R5 R(2,3) 1.4335 estimate D2E/DX2 ! ! R6 R(2,6) 1.0863 estimate D2E/DX2 ! ! R7 R(3,4) 1.3669 estimate D2E/DX2 ! ! R8 R(3,7) 1.0861 estimate D2E/DX2 ! ! R9 R(4,8) 1.0902 estimate D2E/DX2 ! ! R10 R(4,12) 1.509 estimate D2E/DX2 ! ! R11 R(4,16) 2.2 Frozen ! ! R12 R(4,19) 2.3195 estimate D2E/DX2 ! ! R13 R(8,19) 2.3576 estimate D2E/DX2 ! ! R14 R(9,10) 1.1061 estimate D2E/DX2 ! ! R15 R(9,11) 1.112 estimate D2E/DX2 ! ! R16 R(9,12) 1.5419 estimate D2E/DX2 ! ! R17 R(12,13) 1.1058 estimate D2E/DX2 ! ! R18 R(12,14) 1.112 estimate D2E/DX2 ! ! R19 R(13,19) 2.2564 estimate D2E/DX2 ! ! R20 R(15,18) 1.0972 estimate D2E/DX2 ! ! R21 R(15,21) 1.0977 estimate D2E/DX2 ! ! R22 R(15,22) 1.4546 estimate D2E/DX2 ! ! R23 R(15,23) 1.4541 estimate D2E/DX2 ! ! R24 R(16,17) 1.3756 estimate D2E/DX2 ! ! R25 R(16,19) 1.0714 estimate D2E/DX2 ! ! R26 R(16,23) 1.4119 estimate D2E/DX2 ! ! R27 R(17,20) 1.0706 estimate D2E/DX2 ! ! R28 R(17,22) 1.4104 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.778 estimate D2E/DX2 ! ! A2 A(2,1,9) 121.3991 estimate D2E/DX2 ! ! A3 A(2,1,17) 95.1255 estimate D2E/DX2 ! ! A4 A(5,1,9) 115.2524 estimate D2E/DX2 ! ! A5 A(5,1,17) 97.7485 estimate D2E/DX2 ! ! A6 A(9,1,17) 93.1556 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.495 estimate D2E/DX2 ! ! A8 A(1,2,6) 121.6056 estimate D2E/DX2 ! ! A9 A(3,2,6) 118.8399 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.414 estimate D2E/DX2 ! ! A11 A(2,3,7) 118.8854 estimate D2E/DX2 ! ! A12 A(4,3,7) 121.6148 estimate D2E/DX2 ! ! A13 A(3,4,8) 120.7165 estimate D2E/DX2 ! ! A14 A(3,4,12) 121.2069 estimate D2E/DX2 ! ! A15 A(3,4,16) 95.7886 estimate D2E/DX2 ! ! A16 A(3,4,19) 122.4 estimate D2E/DX2 ! ! A17 A(8,4,12) 115.2312 estimate D2E/DX2 ! ! A18 A(8,4,16) 97.4089 estimate D2E/DX2 ! ! A19 A(12,4,16) 93.6483 estimate D2E/DX2 ! ! A20 A(12,4,19) 84.2095 estimate D2E/DX2 ! ! A21 A(1,9,10) 111.2013 estimate D2E/DX2 ! ! A22 A(1,9,11) 107.2819 estimate D2E/DX2 ! ! A23 A(1,9,12) 113.3164 estimate D2E/DX2 ! ! A24 A(10,9,11) 105.1775 estimate D2E/DX2 ! ! A25 A(10,9,12) 110.3441 estimate D2E/DX2 ! ! A26 A(11,9,12) 109.129 estimate D2E/DX2 ! ! A27 A(4,12,9) 113.2974 estimate D2E/DX2 ! ! A28 A(4,12,13) 111.2132 estimate D2E/DX2 ! ! A29 A(4,12,14) 107.2159 estimate D2E/DX2 ! ! A30 A(9,12,13) 110.3416 estimate D2E/DX2 ! ! A31 A(9,12,14) 109.1301 estimate D2E/DX2 ! ! A32 A(13,12,14) 105.2577 estimate D2E/DX2 ! ! A33 A(12,13,19) 97.3334 estimate D2E/DX2 ! ! A34 A(18,15,21) 116.3694 estimate D2E/DX2 ! ! A35 A(18,15,22) 108.1803 estimate D2E/DX2 ! ! A36 A(18,15,23) 108.1753 estimate D2E/DX2 ! ! A37 A(21,15,22) 108.5804 estimate D2E/DX2 ! ! A38 A(21,15,23) 108.6497 estimate D2E/DX2 ! ! A39 A(22,15,23) 106.4541 estimate D2E/DX2 ! ! A40 A(4,16,17) 108.0734 estimate D2E/DX2 ! ! A41 A(4,16,23) 100.4216 estimate D2E/DX2 ! ! A42 A(17,16,19) 134.2185 estimate D2E/DX2 ! ! A43 A(17,16,23) 109.7088 estimate D2E/DX2 ! ! A44 A(19,16,23) 111.7978 estimate D2E/DX2 ! ! A45 A(1,17,16) 107.7149 estimate D2E/DX2 ! ! A46 A(1,17,20) 81.6893 estimate D2E/DX2 ! ! A47 A(1,17,22) 100.4445 estimate D2E/DX2 ! ! A48 A(16,17,20) 134.502 estimate D2E/DX2 ! ! A49 A(16,17,22) 109.8135 estimate D2E/DX2 ! ! A50 A(20,17,22) 111.9573 estimate D2E/DX2 ! ! A51 A(4,19,13) 56.5876 estimate D2E/DX2 ! ! A52 A(8,19,13) 65.3131 estimate D2E/DX2 ! ! A53 A(8,19,16) 89.3299 estimate D2E/DX2 ! ! A54 A(13,19,16) 105.7631 estimate D2E/DX2 ! ! A55 A(15,22,17) 106.8166 estimate D2E/DX2 ! ! A56 A(15,23,16) 106.8117 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -168.238 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -0.1484 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 30.805 estimate D2E/DX2 ! ! D4 D(9,1,2,6) -161.1053 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -66.0582 estimate D2E/DX2 ! ! D6 D(17,1,2,6) 102.0314 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -154.1703 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 91.3244 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -29.1933 estimate D2E/DX2 ! ! D10 D(5,1,9,10) 43.8855 estimate D2E/DX2 ! ! D11 D(5,1,9,11) -70.6198 estimate D2E/DX2 ! ! D12 D(5,1,9,12) 168.8625 estimate D2E/DX2 ! ! D13 D(17,1,9,10) -56.2107 estimate D2E/DX2 ! ! D14 D(17,1,9,11) -170.716 estimate D2E/DX2 ! ! D15 D(17,1,9,12) 68.7663 estimate D2E/DX2 ! ! D16 D(2,1,17,16) 57.9465 estimate D2E/DX2 ! ! D17 D(2,1,17,20) -167.8687 estimate D2E/DX2 ! ! D18 D(2,1,17,22) -56.9329 estimate D2E/DX2 ! ! D19 D(5,1,17,16) 179.9997 estimate D2E/DX2 ! ! D20 D(5,1,17,20) -45.8156 estimate D2E/DX2 ! ! D21 D(5,1,17,22) 65.1203 estimate D2E/DX2 ! ! D22 D(9,1,17,16) -63.9797 estimate D2E/DX2 ! ! D23 D(9,1,17,20) 70.205 estimate D2E/DX2 ! ! D24 D(9,1,17,22) -178.8591 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.2325 estimate D2E/DX2 ! ! D26 D(1,2,3,7) 168.5168 estimate D2E/DX2 ! ! D27 D(6,2,3,4) -168.1921 estimate D2E/DX2 ! ! D28 D(6,2,3,7) 0.0922 estimate D2E/DX2 ! ! D29 D(2,3,4,8) 168.6101 estimate D2E/DX2 ! ! D30 D(2,3,4,12) -31.398 estimate D2E/DX2 ! ! D31 D(2,3,4,16) 66.4295 estimate D2E/DX2 ! ! D32 D(2,3,4,19) 72.7682 estimate D2E/DX2 ! ! D33 D(7,3,4,8) 0.6608 estimate D2E/DX2 ! ! D34 D(7,3,4,12) 160.6528 estimate D2E/DX2 ! ! D35 D(7,3,4,16) -101.5198 estimate D2E/DX2 ! ! D36 D(7,3,4,19) -95.1811 estimate D2E/DX2 ! ! D37 D(3,4,12,9) 30.0814 estimate D2E/DX2 ! ! D38 D(3,4,12,13) 155.0497 estimate D2E/DX2 ! ! D39 D(3,4,12,14) -90.3808 estimate D2E/DX2 ! ! D40 D(8,4,12,9) -168.8947 estimate D2E/DX2 ! ! D41 D(8,4,12,13) -43.9263 estimate D2E/DX2 ! ! D42 D(8,4,12,14) 70.6431 estimate D2E/DX2 ! ! D43 D(16,4,12,9) -68.939 estimate D2E/DX2 ! ! D44 D(16,4,12,13) 56.0293 estimate D2E/DX2 ! ! D45 D(16,4,12,14) 170.5988 estimate D2E/DX2 ! ! D46 D(19,4,12,9) -94.5474 estimate D2E/DX2 ! ! D47 D(19,4,12,13) 30.4209 estimate D2E/DX2 ! ! D48 D(19,4,12,14) 144.9904 estimate D2E/DX2 ! ! D49 D(3,4,16,17) -57.528 estimate D2E/DX2 ! ! D50 D(3,4,16,23) 57.3517 estimate D2E/DX2 ! ! D51 D(8,4,16,17) -179.5952 estimate D2E/DX2 ! ! D52 D(8,4,16,23) -64.7155 estimate D2E/DX2 ! ! D53 D(12,4,16,17) 64.3632 estimate D2E/DX2 ! ! D54 D(12,4,16,23) 179.2429 estimate D2E/DX2 ! ! D55 D(3,4,19,13) -139.6248 estimate D2E/DX2 ! ! D56 D(12,4,19,13) -16.0895 estimate D2E/DX2 ! ! D57 D(1,9,12,4) -0.4886 estimate D2E/DX2 ! ! D58 D(1,9,12,13) -125.9257 estimate D2E/DX2 ! ! D59 D(1,9,12,14) 118.8815 estimate D2E/DX2 ! ! D60 D(10,9,12,4) 124.9491 estimate D2E/DX2 ! ! D61 D(10,9,12,13) -0.488 estimate D2E/DX2 ! ! D62 D(10,9,12,14) -115.6808 estimate D2E/DX2 ! ! D63 D(11,9,12,4) -119.9537 estimate D2E/DX2 ! ! D64 D(11,9,12,13) 114.6092 estimate D2E/DX2 ! ! D65 D(11,9,12,14) -0.5836 estimate D2E/DX2 ! ! D66 D(4,12,13,19) -31.4756 estimate D2E/DX2 ! ! D67 D(9,12,13,19) 95.1344 estimate D2E/DX2 ! ! D68 D(14,12,13,19) -147.2583 estimate D2E/DX2 ! ! D69 D(12,13,19,4) 22.2942 estimate D2E/DX2 ! ! D70 D(12,13,19,8) 51.5834 estimate D2E/DX2 ! ! D71 D(12,13,19,16) -30.1876 estimate D2E/DX2 ! ! D72 D(18,15,22,17) 122.05 estimate D2E/DX2 ! ! D73 D(21,15,22,17) -110.8221 estimate D2E/DX2 ! ! D74 D(23,15,22,17) 5.9891 estimate D2E/DX2 ! ! D75 D(18,15,23,16) -122.2576 estimate D2E/DX2 ! ! D76 D(21,15,23,16) 110.5717 estimate D2E/DX2 ! ! D77 D(22,15,23,16) -6.1934 estimate D2E/DX2 ! ! D78 D(4,16,17,1) -0.2528 estimate D2E/DX2 ! ! D79 D(4,16,17,20) -96.0597 estimate D2E/DX2 ! ! D80 D(4,16,17,22) 108.251 estimate D2E/DX2 ! ! D81 D(19,16,17,1) 97.1233 estimate D2E/DX2 ! ! D82 D(19,16,17,20) 1.3164 estimate D2E/DX2 ! ! D83 D(19,16,17,22) -154.3729 estimate D2E/DX2 ! ! D84 D(23,16,17,1) -108.8564 estimate D2E/DX2 ! ! D85 D(23,16,17,20) 155.3367 estimate D2E/DX2 ! ! D86 D(23,16,17,22) -0.3527 estimate D2E/DX2 ! ! D87 D(17,16,19,8) -127.387 estimate D2E/DX2 ! ! D88 D(17,16,19,13) -63.3194 estimate D2E/DX2 ! ! D89 D(23,16,19,8) 78.9819 estimate D2E/DX2 ! ! D90 D(23,16,19,13) 143.0494 estimate D2E/DX2 ! ! D91 D(4,16,23,15) -109.4885 estimate D2E/DX2 ! ! D92 D(17,16,23,15) 4.1493 estimate D2E/DX2 ! ! D93 D(19,16,23,15) 164.3868 estimate D2E/DX2 ! ! D94 D(1,17,22,15) 109.6931 estimate D2E/DX2 ! ! D95 D(16,17,22,15) -3.591 estimate D2E/DX2 ! ! D96 D(20,17,22,15) -165.1343 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038013 -1.370423 0.308604 2 6 0 0.597518 -0.733118 1.433659 3 6 0 0.583398 0.700291 1.446534 4 6 0 1.007124 1.364959 0.329848 5 1 0 0.889710 -2.442533 0.180730 6 1 0 0.087586 -1.269342 2.228998 7 1 0 0.064742 1.212669 2.251626 8 1 0 0.842543 2.437434 0.224151 9 6 0 2.087131 -0.755172 -0.583137 10 1 0 1.999860 -1.129249 -1.620419 11 1 0 3.076774 -1.115350 -0.226042 12 6 0 2.074460 0.786561 -0.566449 13 1 0 1.989694 1.181440 -1.595865 14 1 0 3.054365 1.155015 -0.191443 15 6 0 -2.415564 -0.009265 0.318568 16 6 0 -0.640761 0.696076 -0.965170 17 6 0 -0.639635 -0.679431 -0.981134 18 1 0 -3.454135 -0.009578 -0.035178 19 1 0 -0.250414 1.451196 -1.617315 20 1 0 -0.235235 -1.421959 -1.637889 21 1 0 -2.271120 -0.019489 1.406693 22 8 0 -1.742367 -1.166943 -0.249243 23 8 0 -1.750693 1.162803 -0.227755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365995 0.000000 3 C 2.406121 1.433536 0.000000 4 C 2.735639 2.405848 1.366863 0.000000 5 H 1.089846 2.139464 3.401974 3.812220 0.000000 6 H 2.145097 1.086338 2.176588 3.375183 2.493027 7 H 3.375641 2.176926 1.086144 2.145811 4.281318 8 H 3.813806 3.402256 2.139870 1.090166 4.880388 9 C 1.508106 2.507369 2.915330 2.548512 2.205560 10 H 2.168973 3.383914 3.841846 3.318153 2.490238 11 H 2.123077 3.007893 3.508702 3.277865 2.590391 12 C 2.548042 2.913969 2.506553 1.509006 3.519795 13 H 3.323357 3.844698 3.386054 2.169676 4.183233 14 H 3.270101 3.498871 2.999237 2.122974 4.215044 15 C 3.712148 3.293335 3.281699 3.688280 4.106657 16 C 2.951474 3.054556 2.704607 2.200000 3.675091 17 C 2.226072 2.713790 3.048445 2.934283 2.607173 18 H 4.706323 4.369998 4.359020 4.682460 4.983460 19 H 3.651129 3.846902 3.262862 2.319544 4.437789 20 H 2.326511 3.256131 3.832463 3.630752 2.369483 21 H 3.739142 2.956193 2.944137 3.717953 4.167130 22 O 2.843081 2.914691 3.430948 3.782271 2.956321 23 O 3.805496 3.445128 2.909492 2.820876 4.487431 6 7 8 9 10 6 H 0.000000 7 H 2.482219 0.000000 8 H 4.281304 2.493126 0.000000 9 C 3.488646 3.999792 3.520433 0.000000 10 H 4.300515 4.921585 4.178881 1.106121 0.000000 11 H 3.871199 4.542119 4.220988 1.112042 1.761881 12 C 3.998616 3.487418 2.206366 1.541875 2.187863 13 H 4.924827 4.302279 2.491171 2.187596 2.310842 14 H 4.531867 3.861315 2.590265 2.176644 2.893409 15 C 3.391651 3.373685 4.075600 4.652280 4.950758 16 C 3.820480 3.333524 2.578178 3.113433 3.276285 17 C 3.343919 3.811421 3.655737 2.756699 2.752809 18 H 4.388312 4.371025 4.951420 5.617989 5.789017 19 H 4.723314 3.889077 2.357587 3.376640 3.423805 20 H 3.883339 4.707396 4.418565 2.636378 2.254248 21 H 2.793172 2.772792 4.138813 4.847165 5.351284 22 O 3.082352 3.896478 4.460650 3.866018 3.985700 23 O 3.915384 3.073373 2.924684 4.305092 4.610820 11 12 13 14 15 11 H 0.000000 12 C 2.176643 0.000000 13 H 2.886763 1.105808 0.000000 14 H 2.270739 1.112026 1.762562 0.000000 15 C 5.629014 4.645095 4.948649 5.615673 0.000000 16 C 4.200910 2.745832 2.748208 3.803056 2.301177 17 C 3.817314 3.112460 3.279345 4.199338 2.300494 18 H 6.626608 5.610833 5.787015 6.613718 1.097163 19 H 4.426396 2.636494 2.256394 3.611426 3.250917 20 H 3.613409 3.370495 3.424874 4.422044 3.252270 21 H 5.697956 4.840152 5.349030 5.682806 1.097718 22 O 4.819473 4.299415 4.610485 5.329490 1.454586 23 O 5.338017 3.858506 3.982784 4.805202 1.454051 16 17 18 19 20 16 C 0.000000 17 C 1.375600 0.000000 18 H 3.045966 3.043837 0.000000 19 H 1.071387 2.257386 3.860161 0.000000 20 H 2.258999 1.070614 3.863265 2.873269 0.000000 21 H 2.965778 2.966308 1.865104 3.923110 3.921891 22 O 2.279677 1.410443 2.077370 3.309410 2.065144 23 O 1.411936 2.279442 2.076843 2.065160 3.311508 21 22 23 21 H 0.000000 22 O 2.082872 0.000000 23 O 2.083286 2.329860 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038013 -1.370423 0.308604 2 6 0 0.597518 -0.733118 1.433659 3 6 0 0.583398 0.700291 1.446534 4 6 0 1.007124 1.364959 0.329848 5 1 0 0.889710 -2.442533 0.180730 6 1 0 0.087586 -1.269342 2.228998 7 1 0 0.064742 1.212669 2.251626 8 1 0 0.842543 2.437434 0.224151 9 6 0 2.087131 -0.755172 -0.583137 10 1 0 1.999860 -1.129249 -1.620419 11 1 0 3.076774 -1.115350 -0.226042 12 6 0 2.074460 0.786561 -0.566449 13 1 0 1.989694 1.181440 -1.595865 14 1 0 3.054365 1.155015 -0.191443 15 6 0 -2.415564 -0.009265 0.318568 16 6 0 -0.640761 0.696076 -0.965170 17 6 0 -0.639635 -0.679431 -0.981134 18 1 0 -3.454135 -0.009578 -0.035178 19 1 0 -0.250414 1.451196 -1.617315 20 1 0 -0.235235 -1.421959 -1.637889 21 1 0 -2.271120 -0.019489 1.406693 22 8 0 -1.742367 -1.166943 -0.249243 23 8 0 -1.750693 1.162803 -0.227755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9494882 1.0771205 0.9878600 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 657.9226280363 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.63D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.478158308 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16448 -19.16380 -10.28704 -10.23793 -10.23727 Alpha occ. eigenvalues -- -10.18834 -10.18813 -10.18514 -10.18472 -10.16859 Alpha occ. eigenvalues -- -10.16794 -1.08233 -0.99290 -0.83683 -0.75853 Alpha occ. eigenvalues -- -0.73791 -0.73670 -0.63962 -0.61045 -0.60644 Alpha occ. eigenvalues -- -0.58782 -0.52975 -0.50084 -0.49280 -0.47262 Alpha occ. eigenvalues -- -0.45603 -0.44358 -0.42539 -0.41353 -0.40283 Alpha occ. eigenvalues -- -0.39092 -0.38255 -0.35890 -0.35824 -0.34205 Alpha occ. eigenvalues -- -0.33211 -0.32631 -0.31867 -0.27389 -0.19740 Alpha occ. eigenvalues -- -0.18354 Alpha virt. eigenvalues -- -0.00035 0.02656 0.07627 0.10044 0.10473 Alpha virt. eigenvalues -- 0.11046 0.12736 0.13632 0.13799 0.14500 Alpha virt. eigenvalues -- 0.16451 0.17115 0.17743 0.18615 0.19287 Alpha virt. eigenvalues -- 0.20106 0.20937 0.24155 0.24418 0.24734 Alpha virt. eigenvalues -- 0.30203 0.32762 0.33194 0.37448 0.43917 Alpha virt. eigenvalues -- 0.46371 0.49346 0.49674 0.50530 0.52453 Alpha virt. eigenvalues -- 0.53750 0.53774 0.56311 0.56932 0.57988 Alpha virt. eigenvalues -- 0.58233 0.60891 0.65147 0.65911 0.66198 Alpha virt. eigenvalues -- 0.69092 0.69920 0.72227 0.74825 0.77067 Alpha virt. eigenvalues -- 0.77505 0.80494 0.81921 0.83345 0.83404 Alpha virt. eigenvalues -- 0.84599 0.85075 0.86424 0.86585 0.87808 Alpha virt. eigenvalues -- 0.88593 0.89674 0.89755 0.91131 0.94013 Alpha virt. eigenvalues -- 0.94222 0.95330 0.96608 0.97182 1.03139 Alpha virt. eigenvalues -- 1.07443 1.07763 1.12238 1.13891 1.14900 Alpha virt. eigenvalues -- 1.20678 1.21277 1.22076 1.25080 1.32155 Alpha virt. eigenvalues -- 1.35450 1.37786 1.41419 1.42364 1.45551 Alpha virt. eigenvalues -- 1.46252 1.46952 1.54071 1.57690 1.61785 Alpha virt. eigenvalues -- 1.65345 1.65590 1.71079 1.71981 1.75987 Alpha virt. eigenvalues -- 1.76140 1.78119 1.85523 1.87662 1.89099 Alpha virt. eigenvalues -- 1.90529 1.93612 1.95167 1.98564 1.98707 Alpha virt. eigenvalues -- 2.00835 2.02112 2.04813 2.07673 2.08354 Alpha virt. eigenvalues -- 2.12113 2.15604 2.16958 2.20969 2.23755 Alpha virt. eigenvalues -- 2.24123 2.27412 2.28754 2.30869 2.33222 Alpha virt. eigenvalues -- 2.36455 2.40872 2.42573 2.43860 2.46252 Alpha virt. eigenvalues -- 2.47230 2.49695 2.54868 2.60200 2.65164 Alpha virt. eigenvalues -- 2.66012 2.68599 2.69522 2.70877 2.73327 Alpha virt. eigenvalues -- 2.76389 2.84941 2.86738 2.88532 2.95022 Alpha virt. eigenvalues -- 3.13462 3.15750 4.02023 4.11594 4.15248 Alpha virt. eigenvalues -- 4.23885 4.28519 4.38691 4.42305 4.45895 Alpha virt. eigenvalues -- 4.51297 4.63302 4.87134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.017703 0.572660 -0.038697 -0.025309 0.362210 -0.050302 2 C 0.572660 4.870148 0.515430 -0.038114 -0.036788 0.368125 3 C -0.038697 0.515430 4.876949 0.570281 0.006647 -0.050591 4 C -0.025309 -0.038114 0.570281 5.021875 0.000220 0.006042 5 H 0.362210 -0.036788 0.006647 0.000220 0.607713 -0.007658 6 H -0.050302 0.368125 -0.050591 0.006042 -0.007658 0.613642 7 H 0.006038 -0.050377 0.368301 -0.050327 -0.000147 -0.006986 8 H 0.000243 0.006656 -0.036722 0.362069 0.000001 -0.000146 9 C 0.369622 -0.024446 -0.030106 -0.036182 -0.054478 0.005510 10 H -0.039271 0.003578 0.000869 0.001962 -0.001498 -0.000175 11 H -0.033313 -0.006323 0.002131 0.002131 -0.000494 -0.000069 12 C -0.036695 -0.029794 -0.024345 0.367796 0.005392 -0.000113 13 H 0.002076 0.000847 0.003660 -0.039346 -0.000177 0.000015 14 H 0.001985 0.002193 -0.006427 -0.032849 -0.000121 0.000006 15 C 0.000282 0.000419 0.000586 0.000267 -0.000088 -0.000264 16 C -0.010196 -0.034325 -0.022587 0.112982 0.001360 0.000564 17 C 0.110978 -0.020894 -0.035911 -0.010884 -0.010954 0.000220 18 H -0.000099 0.000420 0.000444 -0.000101 0.000001 -0.000003 19 H 0.001925 0.001348 -0.000762 -0.030600 -0.000047 0.000012 20 H -0.029252 -0.001053 0.001407 0.001945 -0.000652 -0.000178 21 H 0.001133 -0.000996 -0.001055 0.001211 -0.000008 0.001167 22 O -0.027958 0.002716 0.003215 -0.000186 0.001370 0.000323 23 O -0.000082 0.002836 0.002685 -0.029230 -0.000015 -0.000055 7 8 9 10 11 12 1 C 0.006038 0.000243 0.369622 -0.039271 -0.033313 -0.036695 2 C -0.050377 0.006656 -0.024446 0.003578 -0.006323 -0.029794 3 C 0.368301 -0.036722 -0.030106 0.000869 0.002131 -0.024345 4 C -0.050327 0.362069 -0.036182 0.001962 0.002131 0.367796 5 H -0.000147 0.000001 -0.054478 -0.001498 -0.000494 0.005392 6 H -0.006986 -0.000146 0.005510 -0.000175 -0.000069 -0.000113 7 H 0.613332 -0.007633 -0.000105 0.000015 0.000006 0.005483 8 H -0.007633 0.607412 0.005379 -0.000180 -0.000118 -0.054154 9 C -0.000105 0.005379 5.087012 0.358372 0.364462 0.330595 10 H 0.000015 -0.000180 0.358372 0.627233 -0.042825 -0.030454 11 H 0.000006 -0.000118 0.364462 -0.042825 0.605986 -0.035133 12 C 0.005483 -0.054154 0.330595 -0.030454 -0.035133 5.090193 13 H -0.000174 -0.001471 -0.030594 -0.012329 0.004816 0.358390 14 H -0.000069 -0.000535 -0.034838 0.004843 -0.011192 0.363967 15 C -0.000285 -0.000102 -0.000023 -0.000012 0.000001 -0.000023 16 C 0.000170 -0.011657 -0.011228 0.000137 0.000524 -0.022470 17 C 0.000551 0.001503 -0.020327 -0.005941 0.002452 -0.011728 18 H -0.000001 0.000001 0.000003 0.000000 0.000000 0.000004 19 H -0.000175 -0.000895 -0.000144 -0.000580 0.000024 -0.003120 20 H 0.000012 -0.000050 -0.003137 0.008975 -0.000300 -0.000065 21 H 0.001198 -0.000007 -0.000026 -0.000003 0.000001 -0.000032 22 O -0.000055 -0.000017 0.000636 0.000202 -0.000039 0.000252 23 O 0.000406 0.001477 0.000228 -0.000006 -0.000001 0.000747 13 14 15 16 17 18 1 C 0.002076 0.001985 0.000282 -0.010196 0.110978 -0.000099 2 C 0.000847 0.002193 0.000419 -0.034325 -0.020894 0.000420 3 C 0.003660 -0.006427 0.000586 -0.022587 -0.035911 0.000444 4 C -0.039346 -0.032849 0.000267 0.112982 -0.010884 -0.000101 5 H -0.000177 -0.000121 -0.000088 0.001360 -0.010954 0.000001 6 H 0.000015 0.000006 -0.000264 0.000564 0.000220 -0.000003 7 H -0.000174 -0.000069 -0.000285 0.000170 0.000551 -0.000001 8 H -0.001471 -0.000535 -0.000102 -0.011657 0.001503 0.000001 9 C -0.030594 -0.034838 -0.000023 -0.011228 -0.020327 0.000003 10 H -0.012329 0.004843 -0.000012 0.000137 -0.005941 0.000000 11 H 0.004816 -0.011192 0.000001 0.000524 0.002452 0.000000 12 C 0.358390 0.363967 -0.000023 -0.022470 -0.011728 0.000004 13 H 0.626799 -0.042475 -0.000012 -0.005827 0.000149 0.000000 14 H -0.042475 0.605452 0.000001 0.002558 0.000521 0.000000 15 C -0.000012 0.000001 4.665778 -0.053185 -0.052778 0.356135 16 C -0.005827 0.002558 -0.053185 4.927948 0.515751 0.004324 17 C 0.000149 0.000521 -0.052778 0.515751 4.922661 0.004143 18 H 0.000000 0.000000 0.356135 0.004324 0.004143 0.622712 19 H 0.009072 -0.000304 0.005716 0.372479 -0.041563 0.000023 20 H -0.000568 0.000024 0.005769 -0.041984 0.372746 0.000012 21 H -0.000003 0.000001 0.361454 0.004236 0.004422 -0.060502 22 O -0.000005 -0.000001 0.250569 -0.036531 0.223539 -0.038584 23 O 0.000203 -0.000041 0.251357 0.222668 -0.036471 -0.038725 19 20 21 22 23 1 C 0.001925 -0.029252 0.001133 -0.027958 -0.000082 2 C 0.001348 -0.001053 -0.000996 0.002716 0.002836 3 C -0.000762 0.001407 -0.001055 0.003215 0.002685 4 C -0.030600 0.001945 0.001211 -0.000186 -0.029230 5 H -0.000047 -0.000652 -0.000008 0.001370 -0.000015 6 H 0.000012 -0.000178 0.001167 0.000323 -0.000055 7 H -0.000175 0.000012 0.001198 -0.000055 0.000406 8 H -0.000895 -0.000050 -0.000007 -0.000017 0.001477 9 C -0.000144 -0.003137 -0.000026 0.000636 0.000228 10 H -0.000580 0.008975 -0.000003 0.000202 -0.000006 11 H 0.000024 -0.000300 0.000001 -0.000039 -0.000001 12 C -0.003120 -0.000065 -0.000032 0.000252 0.000747 13 H 0.009072 -0.000568 -0.000003 -0.000005 0.000203 14 H -0.000304 0.000024 0.000001 -0.000001 -0.000041 15 C 0.005716 0.005769 0.361454 0.250569 0.251357 16 C 0.372479 -0.041984 0.004236 -0.036531 0.222668 17 C -0.041563 0.372746 0.004422 0.223539 -0.036471 18 H 0.000023 0.000012 -0.060502 -0.038584 -0.038725 19 H 0.552703 -0.000953 -0.000320 0.002196 -0.034804 20 H -0.000953 0.551640 -0.000309 -0.034828 0.002200 21 H -0.000320 -0.000309 0.626679 -0.044340 -0.044372 22 O 0.002196 -0.034828 -0.044340 8.234431 -0.040516 23 O -0.034804 0.002200 -0.044372 -0.040516 8.236926 Mulliken charges: 1 1 C -0.155680 2 C -0.104266 3 C -0.105402 4 C -0.155655 5 H 0.128210 6 H 0.120915 7 H 0.120822 8 H 0.128945 9 C -0.276187 10 H 0.127089 11 H 0.147272 12 C -0.274692 13 H 0.126954 14 H 0.147303 15 C 0.208437 16 C 0.084290 17 C 0.087815 18 H 0.149793 19 H 0.168770 20 H 0.168600 21 H 0.150471 22 O -0.496389 23 O -0.497414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027470 2 C 0.016648 3 C 0.015420 4 C -0.026710 9 C -0.001826 12 C -0.000436 15 C 0.508701 16 C 0.253060 17 C 0.256415 22 O -0.496389 23 O -0.497414 Electronic spatial extent (au): = 1415.3150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4927 Y= 0.0055 Z= -0.6826 Tot= 0.8418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3208 YY= -66.0867 ZZ= -63.1758 XY= 0.0469 XZ= -4.3154 YZ= -0.0536 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2070 YY= -1.5589 ZZ= 1.3520 XY= 0.0469 XZ= -4.3154 YZ= -0.0536 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.8653 YYY= 0.0999 ZZZ= -2.4684 XYY= 4.4717 XXY= -0.1569 XXZ= 2.0770 XZZ= -9.8075 YZZ= -0.0996 YYZ= -3.6916 XYZ= 0.1518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -950.1370 YYYY= -456.5837 ZZZZ= -375.0404 XXXY= 0.6361 XXXZ= -10.1471 YYYX= -0.1844 YYYZ= -0.0869 ZZZX= -12.7903 ZZZY= 0.0405 XXYY= -267.6408 XXZZ= -240.6634 YYZZ= -134.2499 XXYZ= 0.0050 YYXZ= -3.6561 ZZXY= -0.0158 N-N= 6.579226280363D+02 E-N=-2.480978119434D+03 KE= 4.958750292979D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366622 -0.004857664 -0.011314802 2 6 0.003866301 0.021666453 0.016946932 3 6 0.004658073 -0.021654323 0.016911048 4 6 0.000707484 0.005120804 -0.011127590 5 1 0.000962327 0.000095129 0.003803590 6 1 -0.001050785 -0.001373091 -0.001155648 7 1 -0.001167247 0.001361537 -0.001072493 8 1 0.001067430 -0.000367503 0.003848828 9 6 0.013666192 -0.008428674 -0.000460812 10 1 -0.000424070 -0.000352221 0.005170994 11 1 -0.006156113 0.002461461 -0.003725626 12 6 0.013630142 0.008764538 0.000242542 13 1 -0.000451713 0.000270190 0.005051469 14 1 -0.006141707 -0.002472726 -0.003880981 15 6 0.024018170 0.000412833 -0.021359374 16 6 -0.015667627 0.009102893 0.010787787 17 6 -0.015634766 -0.009445974 0.010680692 18 1 -0.000942677 -0.000092567 0.007540911 19 1 -0.000161876 -0.003867185 -0.011819537 20 1 -0.000203806 0.003760919 -0.011967758 21 1 -0.008590546 -0.000021293 -0.002702523 22 8 -0.003034618 0.017887695 -0.000007140 23 8 -0.003315189 -0.017971232 -0.000390509 ------------------------------------------------------------------- Cartesian Forces: Max 0.024018170 RMS 0.009025632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015691560 RMS 0.003742404 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00702 0.01145 0.01426 0.01946 0.02150 Eigenvalues --- 0.02389 0.02648 0.02752 0.03118 0.03437 Eigenvalues --- 0.03516 0.03543 0.03863 0.04129 0.04369 Eigenvalues --- 0.05072 0.05374 0.05903 0.06130 0.06546 Eigenvalues --- 0.07429 0.07700 0.07915 0.07965 0.08541 Eigenvalues --- 0.09598 0.10074 0.10240 0.10680 0.11348 Eigenvalues --- 0.11429 0.11794 0.12499 0.13979 0.15438 Eigenvalues --- 0.15713 0.17905 0.19347 0.24006 0.25760 Eigenvalues --- 0.29476 0.29959 0.30735 0.31978 0.32385 Eigenvalues --- 0.32386 0.32735 0.33014 0.33936 0.33998 Eigenvalues --- 0.34830 0.35239 0.35262 0.35275 0.36529 Eigenvalues --- 0.37153 0.41551 0.42312 0.44190 0.45320 Eigenvalues --- 0.499831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17519287D-02 EMin= 7.01696382D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04138297 RMS(Int)= 0.00108966 Iteration 2 RMS(Cart)= 0.00111038 RMS(Int)= 0.00041342 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00041341 Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00001217 Iteration 2 RMS(Cart)= 0.00000730 RMS(Int)= 0.00001350 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00001531 Iteration 4 RMS(Cart)= 0.00000253 RMS(Int)= 0.00001667 Iteration 5 RMS(Cart)= 0.00000154 RMS(Int)= 0.00001757 Iteration 6 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58136 0.01426 0.00000 0.02645 0.02673 2.60809 R2 2.05951 -0.00067 0.00000 -0.00186 -0.00186 2.05765 R3 2.84991 0.00361 0.00000 0.01240 0.01242 2.86233 R4 4.20667 0.01502 0.00000 0.00000 0.00000 4.20667 R5 2.70899 -0.01478 0.00000 -0.03800 -0.03769 2.67130 R6 2.05288 0.00032 0.00000 0.00089 0.00089 2.05377 R7 2.58300 0.01494 0.00000 0.02692 0.02693 2.60993 R8 2.05251 0.00040 0.00000 0.00111 0.00111 2.05363 R9 2.06011 -0.00121 0.00000 -0.00100 -0.00083 2.05928 R10 2.85161 0.00287 0.00000 0.01373 0.01361 2.86521 R11 4.15740 0.00756 0.00000 0.00000 -0.00001 4.15739 R12 4.38330 0.00400 0.00000 0.02913 0.02894 4.41225 R13 4.45519 0.00320 0.00000 0.05587 0.05598 4.51117 R14 2.09027 -0.00470 0.00000 -0.01374 -0.01374 2.07653 R15 2.10146 -0.00747 0.00000 -0.02227 -0.02227 2.07919 R16 2.91372 0.00379 0.00000 0.02068 0.02071 2.93443 R17 2.08967 -0.00414 0.00000 -0.01139 -0.01129 2.07839 R18 2.10142 -0.00754 0.00000 -0.02247 -0.02247 2.07896 R19 4.26397 0.00068 0.00000 0.01418 0.01440 4.27836 R20 2.07334 -0.00154 0.00000 -0.00438 -0.00438 2.06896 R21 2.07439 -0.00381 0.00000 -0.01085 -0.01085 2.06354 R22 2.74877 -0.01551 0.00000 -0.04088 -0.04100 2.70777 R23 2.74776 -0.01569 0.00000 -0.04123 -0.04135 2.70641 R24 2.59951 0.00079 0.00000 -0.00006 -0.00024 2.59926 R25 2.02463 0.00244 0.00000 0.00504 0.00526 2.02989 R26 2.66817 -0.00968 0.00000 -0.02133 -0.02129 2.64689 R27 2.02317 0.00466 0.00000 0.01215 0.01215 2.03532 R28 2.66535 -0.00994 0.00000 -0.02163 -0.02157 2.64378 A1 2.10797 -0.00062 0.00000 -0.01579 -0.01664 2.09133 A2 2.11881 -0.00012 0.00000 -0.01005 -0.01129 2.10752 A3 1.66025 0.00295 0.00000 0.04318 0.04340 1.70366 A4 2.01153 -0.00038 0.00000 0.00397 0.00334 2.01488 A5 1.70603 -0.00021 0.00000 0.00942 0.00955 1.71558 A6 1.62587 0.00066 0.00000 0.01494 0.01510 1.64097 A7 2.06813 -0.00024 0.00000 -0.00492 -0.00518 2.06295 A8 2.12242 -0.00160 0.00000 -0.01050 -0.01067 2.11175 A9 2.07415 0.00151 0.00000 0.00843 0.00813 2.08227 A10 2.06671 0.00023 0.00000 -0.00473 -0.00518 2.06153 A11 2.07494 0.00115 0.00000 0.00850 0.00841 2.08335 A12 2.12258 -0.00168 0.00000 -0.00962 -0.00960 2.11298 A13 2.10690 -0.00102 0.00000 -0.01286 -0.01325 2.09365 A14 2.11546 0.00003 0.00000 -0.00738 -0.00810 2.10736 A15 1.67183 0.00265 0.00000 0.03228 0.03253 1.70436 A16 2.13628 0.00308 0.00000 0.03482 0.03483 2.17111 A17 2.01116 0.00021 0.00000 0.00359 0.00332 2.01448 A18 1.70011 -0.00167 0.00000 0.00055 0.00039 1.70049 A19 1.63447 0.00127 0.00000 0.01614 0.01618 1.65065 A20 1.46973 -0.00079 0.00000 -0.00010 -0.00008 1.46965 A21 1.94083 -0.00142 0.00000 -0.01706 -0.01703 1.92380 A22 1.87242 0.00133 0.00000 0.01630 0.01650 1.88892 A23 1.97774 -0.00113 0.00000 -0.01227 -0.01251 1.96523 A24 1.83569 -0.00058 0.00000 -0.00407 -0.00407 1.83162 A25 1.92587 0.00159 0.00000 0.01115 0.01120 1.93707 A26 1.90466 0.00027 0.00000 0.00724 0.00712 1.91178 A27 1.97741 -0.00163 0.00000 -0.01272 -0.01284 1.96457 A28 1.94104 -0.00032 0.00000 -0.00622 -0.00616 1.93488 A29 1.87127 0.00131 0.00000 0.01348 0.01349 1.88476 A30 1.92582 0.00097 0.00000 0.00520 0.00515 1.93097 A31 1.90468 0.00037 0.00000 0.00622 0.00622 1.91089 A32 1.83709 -0.00060 0.00000 -0.00481 -0.00473 1.83237 A33 1.69879 0.00241 0.00000 0.01323 0.01306 1.71185 A34 2.03103 -0.00773 0.00000 -0.07070 -0.07065 1.96038 A35 1.88810 0.00102 0.00000 0.01537 0.01492 1.90302 A36 1.88801 0.00105 0.00000 0.01536 0.01489 1.90290 A37 1.89509 0.00135 0.00000 0.01399 0.01376 1.90885 A38 1.89629 0.00139 0.00000 0.01449 0.01428 1.91058 A39 1.85797 0.00391 0.00000 0.01866 0.01823 1.87621 A40 1.88624 0.00116 0.00000 -0.00037 -0.00044 1.88579 A41 1.75269 0.00446 0.00000 0.04637 0.04604 1.79872 A42 2.34255 -0.00278 0.00000 -0.04132 -0.04155 2.30100 A43 1.91478 -0.00264 0.00000 -0.00341 -0.00373 1.91105 A44 1.95124 0.00444 0.00000 0.02306 0.02190 1.97314 A45 1.87998 -0.00332 0.00000 -0.00821 -0.00851 1.87146 A46 1.42575 0.00346 0.00000 0.04641 0.04709 1.47284 A47 1.75309 0.00573 0.00000 0.04199 0.04203 1.79512 A48 2.34750 -0.00273 0.00000 -0.05235 -0.05299 2.29451 A49 1.91661 -0.00242 0.00000 -0.00473 -0.00504 1.91157 A50 1.95402 0.00346 0.00000 0.02825 0.02557 1.97959 A51 0.98764 -0.00088 0.00000 -0.00680 -0.00675 0.98089 A52 1.13993 -0.00054 0.00000 -0.00728 -0.00735 1.13258 A53 1.55910 -0.00032 0.00000 -0.02833 -0.02829 1.53081 A54 1.84591 0.00327 0.00000 0.01103 0.01077 1.85668 A55 1.86430 0.00056 0.00000 -0.00342 -0.00308 1.86122 A56 1.86422 0.00063 0.00000 -0.00399 -0.00368 1.86053 D1 -2.93631 -0.00054 0.00000 -0.01314 -0.01252 -2.94883 D2 -0.00259 -0.00216 0.00000 -0.05093 -0.05033 -0.05292 D3 0.53765 0.00355 0.00000 0.06473 0.06457 0.60222 D4 -2.81182 0.00193 0.00000 0.02694 0.02676 -2.78506 D5 -1.15293 0.00093 0.00000 0.02169 0.02181 -1.13113 D6 1.78078 -0.00069 0.00000 -0.01610 -0.01601 1.76478 D7 -2.69078 -0.00322 0.00000 -0.05182 -0.05180 -2.74258 D8 1.59391 -0.00255 0.00000 -0.04739 -0.04729 1.54662 D9 -0.50952 -0.00311 0.00000 -0.06004 -0.05968 -0.56920 D10 0.76595 0.00070 0.00000 0.02540 0.02555 0.79149 D11 -1.23255 0.00137 0.00000 0.02983 0.03006 -1.20249 D12 2.94721 0.00082 0.00000 0.01719 0.01767 2.96488 D13 -0.98106 0.00067 0.00000 0.00704 0.00691 -0.97415 D14 -2.97956 0.00133 0.00000 0.01148 0.01142 -2.96814 D15 1.20020 0.00078 0.00000 -0.00117 -0.00097 1.19923 D16 1.01136 -0.00131 0.00000 -0.02378 -0.02382 0.98753 D17 -2.92986 -0.00349 0.00000 -0.06582 -0.06597 -2.99583 D18 -0.99367 0.00003 0.00000 -0.03403 -0.03370 -1.02737 D19 3.14159 -0.00135 0.00000 -0.02884 -0.02871 3.11288 D20 -0.79963 -0.00353 0.00000 -0.07088 -0.07085 -0.87048 D21 1.13656 -0.00001 0.00000 -0.03909 -0.03859 1.09798 D22 -1.11666 -0.00164 0.00000 -0.02093 -0.02113 -1.13779 D23 1.22531 -0.00382 0.00000 -0.06297 -0.06327 1.16204 D24 -3.12168 -0.00030 0.00000 -0.03118 -0.03101 3.13050 D25 0.00406 -0.00029 0.00000 -0.00690 -0.00692 -0.00286 D26 2.94117 -0.00209 0.00000 -0.03923 -0.03963 2.90154 D27 -2.93551 0.00166 0.00000 0.03207 0.03249 -2.90302 D28 0.00161 -0.00015 0.00000 -0.00026 -0.00023 0.00138 D29 2.94280 -0.00060 0.00000 0.00541 0.00496 2.94776 D30 -0.54800 -0.00321 0.00000 -0.05051 -0.05037 -0.59837 D31 1.15941 -0.00004 0.00000 -0.01258 -0.01254 1.14688 D32 1.27004 -0.00189 0.00000 -0.02928 -0.02961 1.24043 D33 0.01153 0.00090 0.00000 0.03643 0.03603 0.04757 D34 2.80392 -0.00171 0.00000 -0.01949 -0.01930 2.78462 D35 -1.77185 0.00146 0.00000 0.01843 0.01854 -1.75332 D36 -1.66122 -0.00039 0.00000 0.00174 0.00146 -1.65976 D37 0.52502 0.00259 0.00000 0.04548 0.04518 0.57020 D38 2.70613 0.00237 0.00000 0.03761 0.03741 2.74354 D39 -1.57744 0.00223 0.00000 0.03632 0.03620 -1.54124 D40 -2.94777 -0.00012 0.00000 -0.01054 -0.01078 -2.95855 D41 -0.76666 -0.00034 0.00000 -0.01841 -0.01856 -0.78522 D42 1.23296 -0.00048 0.00000 -0.01970 -0.01977 1.21319 D43 -1.20321 -0.00133 0.00000 -0.00150 -0.00184 -1.20505 D44 0.97790 -0.00155 0.00000 -0.00936 -0.00961 0.96829 D45 2.97751 -0.00169 0.00000 -0.01066 -0.01082 2.96669 D46 -1.65016 -0.00061 0.00000 0.00573 0.00571 -1.64445 D47 0.53095 -0.00083 0.00000 -0.00214 -0.00206 0.52889 D48 2.53056 -0.00097 0.00000 -0.00343 -0.00327 2.52729 D49 -1.00405 0.00047 0.00000 -0.00378 -0.00394 -1.00799 D50 1.00098 -0.00007 0.00000 0.01294 0.01287 1.01385 D51 -3.13453 0.00129 0.00000 0.00233 0.00228 -3.13225 D52 -1.12950 0.00075 0.00000 0.01904 0.01909 -1.11041 D53 1.12335 0.00107 0.00000 -0.00424 -0.00408 1.11927 D54 3.12838 0.00053 0.00000 0.01247 0.01273 3.14110 D55 -2.43691 0.00041 0.00000 0.00027 0.00066 -2.43625 D56 -0.28081 0.00082 0.00000 0.00159 0.00157 -0.27925 D57 -0.00853 0.00016 0.00000 0.00692 0.00702 -0.00150 D58 -2.19782 0.00105 0.00000 0.02075 0.02083 -2.17699 D59 2.07487 0.00103 0.00000 0.02008 0.02005 2.09492 D60 2.18077 -0.00133 0.00000 -0.01626 -0.01620 2.16457 D61 -0.00852 -0.00044 0.00000 -0.00242 -0.00240 -0.01091 D62 -2.01901 -0.00047 0.00000 -0.00310 -0.00318 -2.02219 D63 -2.09359 -0.00099 0.00000 -0.01081 -0.01065 -2.10423 D64 2.00031 -0.00009 0.00000 0.00303 0.00316 2.00347 D65 -0.01019 -0.00012 0.00000 0.00236 0.00237 -0.00781 D66 -0.54935 0.00026 0.00000 -0.00084 -0.00089 -0.55025 D67 1.66041 -0.00138 0.00000 -0.01822 -0.01837 1.64204 D68 -2.57014 -0.00079 0.00000 -0.01098 -0.01112 -2.58126 D69 0.38911 0.00015 0.00000 0.00264 0.00267 0.39178 D70 0.90030 -0.00058 0.00000 -0.00128 -0.00114 0.89916 D71 -0.52687 0.00163 0.00000 0.03959 0.04004 -0.48683 D72 2.13017 0.00372 0.00000 0.01331 0.01361 2.14378 D73 -1.93421 -0.00434 0.00000 -0.05529 -0.05543 -1.98964 D74 0.10453 0.00002 0.00000 -0.02156 -0.02129 0.08324 D75 -2.13380 -0.00370 0.00000 -0.01030 -0.01058 -2.14437 D76 1.92984 0.00433 0.00000 0.05800 0.05817 1.98801 D77 -0.10809 -0.00001 0.00000 0.02457 0.02434 -0.08375 D78 -0.00441 0.00065 0.00000 0.01473 0.01462 0.01021 D79 -1.67656 0.00012 0.00000 -0.02279 -0.02181 -1.69837 D80 1.88934 0.00456 0.00000 0.05716 0.05678 1.94612 D81 1.69512 -0.00216 0.00000 0.01669 0.01602 1.71114 D82 0.02298 -0.00269 0.00000 -0.02084 -0.02042 0.00256 D83 -2.69432 0.00174 0.00000 0.05911 0.05818 -2.63614 D84 -1.89990 -0.00385 0.00000 -0.03727 -0.03696 -1.93686 D85 2.71114 -0.00438 0.00000 -0.07479 -0.07340 2.63774 D86 -0.00616 0.00005 0.00000 0.00516 0.00520 -0.00096 D87 -2.22332 -0.00049 0.00000 -0.01562 -0.01474 -2.23806 D88 -1.10513 -0.00165 0.00000 -0.03398 -0.03382 -1.13895 D89 1.37849 0.00257 0.00000 0.04444 0.04508 1.42357 D90 2.49668 0.00141 0.00000 0.02609 0.02599 2.52268 D91 -1.91093 -0.00272 0.00000 -0.03988 -0.03965 -1.95059 D92 0.07242 -0.00026 0.00000 -0.01965 -0.01932 0.05310 D93 2.86909 -0.00312 0.00000 -0.07718 -0.07800 2.79109 D94 1.91451 -0.00168 0.00000 0.02040 0.01973 1.93424 D95 -0.06268 0.00020 0.00000 0.01148 0.01110 -0.05158 D96 -2.88214 0.00483 0.00000 0.09152 0.09350 -2.78863 Item Value Threshold Converged? Maximum Force 0.015547 0.000450 NO RMS Force 0.003505 0.000300 NO Maximum Displacement 0.263539 0.001800 NO RMS Displacement 0.041108 0.001200 NO Predicted change in Energy=-6.698535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039653 -1.358109 0.316902 2 6 0 0.662953 -0.717246 1.479737 3 6 0 0.650004 0.696253 1.489316 4 6 0 1.018625 1.358384 0.334681 5 1 0 0.889071 -2.431884 0.217159 6 1 0 0.171545 -1.259187 2.283463 7 1 0 0.150297 1.219155 2.300397 8 1 0 0.849072 2.431079 0.244794 9 6 0 2.099135 -0.762816 -0.587184 10 1 0 1.987654 -1.150269 -1.609402 11 1 0 3.081844 -1.126407 -0.251541 12 6 0 2.088678 0.789946 -0.576773 13 1 0 1.982740 1.183722 -1.598221 14 1 0 3.063965 1.161179 -0.228486 15 6 0 -2.456796 -0.018132 0.256765 16 6 0 -0.656973 0.698588 -0.929051 17 6 0 -0.653702 -0.676589 -0.957259 18 1 0 -3.486291 -0.013745 -0.115810 19 1 0 -0.267771 1.430181 -1.612523 20 1 0 -0.255986 -1.374265 -1.674958 21 1 0 -2.410579 -0.041283 1.347518 22 8 0 -1.773231 -1.160981 -0.272203 23 8 0 -1.780912 1.149017 -0.224950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380141 0.000000 3 C 2.397245 1.413592 0.000000 4 C 2.716633 2.397060 1.381116 0.000000 5 H 1.088860 2.141311 3.385378 3.794302 0.000000 6 H 2.151919 1.086810 2.164102 3.371494 2.481868 7 H 3.371572 2.164706 1.086732 2.153466 4.267992 8 H 3.794662 3.386986 2.144314 1.089725 4.863206 9 C 1.514678 2.517311 2.922451 2.552808 2.212919 10 H 2.156977 3.388970 3.847207 3.318405 2.487116 11 H 2.132454 3.002627 3.502359 3.282486 2.594649 12 C 2.552107 2.921224 2.519381 1.516206 3.528395 13 H 3.319339 3.850888 3.398043 2.167056 4.190981 14 H 3.277514 3.494476 2.999034 2.130601 4.223607 15 C 3.744905 3.423048 3.417856 3.738907 4.125845 16 C 2.942948 3.090153 2.748944 2.199995 3.674766 17 C 2.226074 2.770231 3.093554 2.933752 2.615429 18 H 4.741173 4.500768 4.493269 4.730746 5.010196 19 H 3.634088 3.878112 3.316981 2.334860 4.427365 20 H 2.376226 3.350853 3.888508 3.623625 2.451494 21 H 3.834097 3.149763 3.151386 3.839837 4.228519 22 O 2.880664 3.033346 3.524818 3.809196 2.990406 23 O 3.812462 3.515874 3.008830 2.862592 4.488555 6 7 8 9 10 6 H 0.000000 7 H 2.478491 0.000000 8 H 4.270044 2.486473 0.000000 9 C 3.493222 4.008030 3.529279 0.000000 10 H 4.297035 4.927126 4.190520 1.098852 0.000000 11 H 3.861828 4.539606 4.229340 1.100260 1.744020 12 C 4.006905 3.495661 2.214703 1.552833 2.200219 13 H 4.931095 4.307937 2.497560 2.196532 2.334022 14 H 4.531461 3.858506 2.596611 2.182044 2.899683 15 C 3.543431 3.536134 4.114310 4.692900 4.951510 16 C 3.852216 3.369274 2.578295 3.138265 3.297757 17 C 3.394514 3.853904 3.655251 2.778938 2.761598 18 H 4.548341 4.536835 4.990248 5.655112 5.786759 19 H 4.754408 3.940844 2.387208 3.385675 3.427196 20 H 3.983104 4.763857 4.403095 2.665280 2.255747 21 H 3.004438 3.009114 4.237204 4.959960 5.414580 22 O 3.212978 3.997909 4.477349 3.905505 3.991550 23 O 3.987941 3.179915 2.963302 4.340631 4.626609 11 12 13 14 15 11 H 0.000000 12 C 2.182788 0.000000 13 H 2.891067 1.099836 0.000000 14 H 2.287771 1.100137 1.745202 0.000000 15 C 5.671260 4.691387 4.959325 5.666131 0.000000 16 C 4.215256 2.769665 2.766085 3.814467 2.271390 17 C 3.828143 3.133072 3.289744 4.210646 2.271249 18 H 6.663096 5.651432 5.791526 6.655749 1.094847 19 H 4.428129 2.652457 2.264011 3.617787 3.222371 20 H 3.637123 3.374503 3.400159 4.420727 3.227106 21 H 5.822473 4.963582 5.429481 5.822399 1.091977 22 O 4.855243 4.337421 4.622042 5.365892 1.432890 23 O 5.368860 3.902106 4.006514 4.844893 1.432168 16 17 18 19 20 16 C 0.000000 17 C 1.375471 0.000000 18 H 3.028832 3.028360 0.000000 19 H 1.074169 2.239820 3.831963 0.000000 20 H 2.239171 1.077043 3.836252 2.805165 0.000000 21 H 2.967374 2.966854 1.816382 3.939374 3.943915 22 O 2.266160 1.399029 2.067652 3.282832 2.077316 23 O 1.400672 2.267094 2.066941 2.072198 3.285555 21 22 23 21 H 0.000000 22 O 2.069645 0.000000 23 O 2.070254 2.310494 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041041 -1.357029 0.310231 2 6 0 0.691895 -0.698216 1.471632 3 6 0 0.683668 0.715313 1.461087 4 6 0 1.029072 1.359496 0.289249 5 1 0 0.884891 -2.431592 0.229307 6 1 0 0.216447 -1.226832 2.293625 7 1 0 0.203479 1.251558 2.275240 8 1 0 0.861017 2.431376 0.187606 9 6 0 2.082402 -0.778499 -0.625247 10 1 0 1.947368 -1.180200 -1.639090 11 1 0 3.071048 -1.140673 -0.305903 12 6 0 2.077127 0.774280 -0.637026 13 1 0 1.950145 1.153713 -1.661498 14 1 0 3.060974 1.147056 -0.315488 15 6 0 -2.451595 -0.005810 0.307029 16 6 0 -0.675845 0.687493 -0.927981 17 6 0 -0.677577 -0.687950 -0.936399 18 1 0 -3.488969 -0.003167 -0.043027 19 1 0 -0.299344 1.407826 -1.630269 20 1 0 -0.297872 -1.397251 -1.652456 21 1 0 -2.381621 -0.013455 1.396735 22 8 0 -1.783405 -1.158527 -0.220169 23 8 0 -1.782682 1.151924 -0.206110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9492379 1.0477889 0.9693939 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 655.4314437291 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.006828 -0.011104 0.001442 Ang= 1.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486730609 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867040 -0.001859443 -0.007398619 2 6 0.001392116 0.009438225 0.008038816 3 6 0.003091281 -0.009165108 0.008176017 4 6 -0.001558326 0.001992301 -0.007927041 5 1 0.000831357 -0.000393096 0.002185355 6 1 -0.000260633 -0.001084787 -0.000463036 7 1 -0.000229862 0.001122965 -0.000548075 8 1 0.001392882 -0.000088267 0.002870754 9 6 0.003407702 -0.002408439 0.001078176 10 1 -0.000427050 0.000034425 0.000132869 11 1 -0.000716048 0.000892772 0.000128559 12 6 0.003852787 0.001862751 0.001262432 13 1 -0.001135934 0.000617546 0.001139822 14 1 -0.000620166 -0.000903753 -0.000129615 15 6 0.008305681 0.000117069 -0.008345565 16 6 -0.003678801 0.016662524 0.008025204 17 6 -0.002341281 -0.017100801 0.006438106 18 1 -0.002949497 -0.000085075 0.001861643 19 1 -0.001561270 -0.003312402 -0.009527604 20 1 -0.001885567 0.004164145 -0.006939647 21 1 -0.002910737 -0.000034600 0.002197142 22 8 -0.000750018 0.008176835 -0.000943980 23 8 -0.000381579 -0.008645787 -0.001311712 ------------------------------------------------------------------- Cartesian Forces: Max 0.017100801 RMS 0.004941023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007403156 RMS 0.001692628 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.57D-03 DEPred=-6.70D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 5.0454D-01 1.1224D+00 Trust test= 1.28D+00 RLast= 3.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00709 0.01145 0.01432 0.01932 0.02155 Eigenvalues --- 0.02390 0.02425 0.02695 0.03165 0.03257 Eigenvalues --- 0.03525 0.03585 0.03810 0.04089 0.04258 Eigenvalues --- 0.04990 0.05384 0.05854 0.06103 0.06546 Eigenvalues --- 0.07164 0.07432 0.07747 0.07790 0.08457 Eigenvalues --- 0.09423 0.09774 0.10125 0.10501 0.11476 Eigenvalues --- 0.11584 0.11778 0.12297 0.13842 0.15253 Eigenvalues --- 0.15521 0.17893 0.18796 0.24093 0.25700 Eigenvalues --- 0.29402 0.29978 0.30240 0.31200 0.31962 Eigenvalues --- 0.32386 0.32554 0.33083 0.33971 0.34675 Eigenvalues --- 0.34849 0.35231 0.35243 0.35266 0.36544 Eigenvalues --- 0.37152 0.41512 0.42423 0.45066 0.45668 Eigenvalues --- 0.479521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.76658589D-03 EMin= 7.09141948D-03 Quartic linear search produced a step of 0.86624. Iteration 1 RMS(Cart)= 0.04674190 RMS(Int)= 0.00198585 Iteration 2 RMS(Cart)= 0.00168413 RMS(Int)= 0.00130124 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00130123 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130123 Iteration 1 RMS(Cart)= 0.00006049 RMS(Int)= 0.00005920 Iteration 2 RMS(Cart)= 0.00003517 RMS(Int)= 0.00006592 Iteration 3 RMS(Cart)= 0.00002094 RMS(Int)= 0.00007519 Iteration 4 RMS(Cart)= 0.00001251 RMS(Int)= 0.00008199 Iteration 5 RMS(Cart)= 0.00000748 RMS(Int)= 0.00008639 Iteration 6 RMS(Cart)= 0.00000447 RMS(Int)= 0.00008913 Iteration 7 RMS(Cart)= 0.00000267 RMS(Int)= 0.00009080 Iteration 8 RMS(Cart)= 0.00000160 RMS(Int)= 0.00009181 Iteration 9 RMS(Cart)= 0.00000096 RMS(Int)= 0.00009241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60809 0.00722 0.02316 0.00874 0.03272 2.64081 R2 2.05765 0.00007 -0.00161 0.00164 0.00003 2.05768 R3 2.86233 0.00084 0.01076 -0.00351 0.00736 2.86968 R4 4.20667 0.00499 0.00000 0.00000 0.00000 4.20667 R5 2.67130 -0.00529 -0.03265 0.00125 -0.03071 2.64059 R6 2.05377 0.00032 0.00077 0.00104 0.00181 2.05558 R7 2.60993 0.00722 0.02333 0.00639 0.02955 2.63948 R8 2.05363 0.00024 0.00096 0.00048 0.00144 2.05506 R9 2.05928 -0.00056 -0.00072 0.00027 0.00009 2.05937 R10 2.86521 0.00008 0.01179 -0.00677 0.00442 2.86964 R11 4.15739 0.00154 -0.00001 0.00000 0.00000 4.15739 R12 4.41225 0.00229 0.02507 0.04965 0.07435 4.48659 R13 4.51117 0.00225 0.04849 0.08051 0.12943 4.64060 R14 2.07653 -0.00009 -0.01190 0.00881 -0.00309 2.07344 R15 2.07919 -0.00090 -0.01929 0.01005 -0.00923 2.06996 R16 2.93443 0.00114 0.01794 -0.00472 0.01350 2.94793 R17 2.07839 -0.00037 -0.00978 0.00931 -0.00024 2.07815 R18 2.07896 -0.00090 -0.01946 0.01019 -0.00927 2.06968 R19 4.27836 -0.00002 0.01247 0.01743 0.03063 4.30899 R20 2.06896 0.00214 -0.00379 0.01447 0.01068 2.07964 R21 2.06354 0.00207 -0.00940 0.01853 0.00913 2.07267 R22 2.70777 -0.00392 -0.03552 0.00398 -0.03191 2.67586 R23 2.70641 -0.00378 -0.03582 0.00510 -0.03117 2.67524 R24 2.59926 0.00740 -0.00021 0.03066 0.02994 2.62921 R25 2.02989 0.00134 0.00455 0.00160 0.00695 2.03684 R26 2.64689 -0.00408 -0.01844 -0.00113 -0.01948 2.62741 R27 2.03532 0.00123 0.01052 -0.00215 0.00838 2.04369 R28 2.64378 -0.00375 -0.01868 0.00050 -0.01795 2.62583 A1 2.09133 -0.00025 -0.01441 -0.00328 -0.01997 2.07136 A2 2.10752 -0.00101 -0.00978 -0.01154 -0.02406 2.08347 A3 1.70366 0.00155 0.03760 0.00737 0.04569 1.74935 A4 2.01488 0.00049 0.00289 0.00475 0.00600 2.02087 A5 1.71558 -0.00008 0.00827 0.01299 0.02140 1.73698 A6 1.64097 0.00042 0.01308 0.00524 0.01889 1.65986 A7 2.06295 -0.00020 -0.00448 0.00089 -0.00384 2.05911 A8 2.11175 -0.00109 -0.00924 -0.00563 -0.01514 2.09660 A9 2.08227 0.00118 0.00704 0.00712 0.01368 2.09596 A10 2.06153 0.00035 -0.00449 -0.00020 -0.00595 2.05558 A11 2.08335 0.00092 0.00729 0.00713 0.01429 2.09764 A12 2.11298 -0.00139 -0.00832 -0.00769 -0.01566 2.09732 A13 2.09365 -0.00051 -0.01148 -0.00139 -0.01428 2.07937 A14 2.10736 -0.00089 -0.00701 -0.01000 -0.01835 2.08901 A15 1.70436 0.00148 0.02818 0.01001 0.03894 1.74330 A16 2.17111 0.00180 0.03017 0.00816 0.03811 2.20923 A17 2.01448 0.00076 0.00288 0.00174 0.00366 2.01814 A18 1.70049 -0.00082 0.00033 0.01016 0.01005 1.71055 A19 1.65065 0.00094 0.01402 0.00453 0.01858 1.66923 A20 1.46965 -0.00007 -0.00007 -0.00029 -0.00032 1.46933 A21 1.92380 -0.00031 -0.01475 0.00861 -0.00619 1.91761 A22 1.88892 0.00016 0.01429 -0.00690 0.00796 1.89689 A23 1.96523 0.00022 -0.01084 0.00317 -0.00845 1.95678 A24 1.83162 0.00030 -0.00353 0.01251 0.00890 1.84052 A25 1.93707 0.00005 0.00970 -0.00724 0.00292 1.93999 A26 1.91178 -0.00042 0.00617 -0.00976 -0.00383 1.90795 A27 1.96457 -0.00007 -0.01113 0.00388 -0.00748 1.95709 A28 1.93488 -0.00040 -0.00534 -0.00334 -0.00854 1.92633 A29 1.88476 0.00032 0.01168 -0.00420 0.00732 1.89208 A30 1.93097 0.00029 0.00446 0.00105 0.00533 1.93630 A31 1.91089 -0.00034 0.00538 -0.00945 -0.00394 1.90695 A32 1.83237 0.00022 -0.00410 0.01229 0.00847 1.84083 A33 1.71185 0.00112 0.01132 0.00910 0.01988 1.73174 A34 1.96038 -0.00284 -0.06120 0.00172 -0.05938 1.90099 A35 1.90302 0.00046 0.01292 0.00257 0.01484 1.91787 A36 1.90290 0.00045 0.01290 0.00317 0.01531 1.91821 A37 1.90885 0.00060 0.01192 0.00169 0.01353 1.92237 A38 1.91058 0.00064 0.01237 0.00115 0.01356 1.92413 A39 1.87621 0.00085 0.01580 -0.01088 0.00409 1.88030 A40 1.88579 -0.00007 -0.00038 -0.00341 -0.00371 1.88208 A41 1.79872 0.00254 0.03988 0.01363 0.05217 1.85089 A42 2.30100 -0.00226 -0.03600 -0.02944 -0.06642 2.23458 A43 1.91105 -0.00201 -0.00323 -0.00896 -0.01249 1.89856 A44 1.97314 0.00336 0.01897 0.02268 0.03766 2.01079 A45 1.87146 -0.00182 -0.00738 -0.00184 -0.01009 1.86137 A46 1.47284 0.00283 0.04079 0.04574 0.08891 1.56175 A47 1.79512 0.00316 0.03641 0.01295 0.04920 1.84432 A48 2.29451 -0.00223 -0.04590 -0.03351 -0.08178 2.21273 A49 1.91157 -0.00186 -0.00436 -0.00730 -0.01246 1.89911 A50 1.97959 0.00246 0.02215 0.01409 0.02681 2.00641 A51 0.98089 -0.00049 -0.00585 -0.00936 -0.01510 0.96579 A52 1.13258 -0.00022 -0.00637 -0.01361 -0.02019 1.11239 A53 1.53081 -0.00154 -0.02450 -0.02981 -0.05398 1.47683 A54 1.85668 0.00083 0.00933 -0.01022 -0.00215 1.85453 A55 1.86122 0.00141 -0.00267 0.01289 0.01098 1.87220 A56 1.86053 0.00161 -0.00319 0.01448 0.01172 1.87225 D1 -2.94883 -0.00071 -0.01085 -0.02161 -0.03082 -2.97965 D2 -0.05292 -0.00100 -0.04360 -0.00959 -0.05187 -0.10479 D3 0.60222 0.00133 0.05593 0.00562 0.06107 0.66329 D4 -2.78506 0.00104 0.02318 0.01764 0.04002 -2.74504 D5 -1.13113 0.00009 0.01889 -0.00252 0.01685 -1.11428 D6 1.76478 -0.00020 -0.01386 0.00951 -0.00421 1.76057 D7 -2.74258 -0.00130 -0.04487 -0.01460 -0.05916 -2.80174 D8 1.54662 -0.00158 -0.04097 -0.03020 -0.07086 1.47576 D9 -0.56920 -0.00130 -0.05169 -0.01522 -0.06609 -0.63529 D10 0.79149 0.00081 0.02213 0.01309 0.03570 0.82719 D11 -1.20249 0.00052 0.02604 -0.00251 0.02399 -1.17850 D12 2.96488 0.00080 0.01531 0.01247 0.02876 2.99364 D13 -0.97415 0.00060 0.00599 -0.00486 0.00094 -0.97321 D14 -2.96814 0.00031 0.00989 -0.02046 -0.01076 -2.97890 D15 1.19923 0.00060 -0.00084 -0.00548 -0.00600 1.19324 D16 0.98753 -0.00066 -0.02064 -0.00868 -0.02947 0.95807 D17 -2.99583 -0.00235 -0.05714 -0.02937 -0.08686 -3.08269 D18 -1.02737 0.00072 -0.02919 -0.00562 -0.03367 -1.06104 D19 3.11288 -0.00055 -0.02487 -0.00700 -0.03159 3.08130 D20 -0.87048 -0.00224 -0.06137 -0.02769 -0.08898 -0.95946 D21 1.09798 0.00084 -0.03342 -0.00394 -0.03579 1.06219 D22 -1.13779 0.00003 -0.01830 0.00085 -0.01774 -1.15552 D23 1.16204 -0.00166 -0.05481 -0.01984 -0.07513 1.08690 D24 3.13050 0.00141 -0.02686 0.00391 -0.02194 3.10856 D25 -0.00286 -0.00001 -0.00599 0.00993 0.00367 0.00081 D26 2.90154 -0.00075 -0.03433 0.00530 -0.03030 2.87125 D27 -2.90302 0.00060 0.02814 -0.00006 0.02888 -2.87414 D28 0.00138 -0.00015 -0.00020 -0.00469 -0.00509 -0.00371 D29 2.94776 0.00012 0.00429 0.01004 0.01305 2.96081 D30 -0.59837 -0.00152 -0.04363 -0.01711 -0.06028 -0.65865 D31 1.14688 0.00032 -0.01086 -0.00787 -0.01887 1.12800 D32 1.24043 -0.00095 -0.02565 -0.01969 -0.04663 1.19380 D33 0.04757 0.00054 0.03121 0.01262 0.04275 0.09032 D34 2.78462 -0.00110 -0.01671 -0.01453 -0.03058 2.75405 D35 -1.75332 0.00074 0.01606 -0.00528 0.01083 -1.74248 D36 -1.65976 -0.00052 0.00127 -0.01711 -0.01693 -1.67669 D37 0.57020 0.00136 0.03914 0.00771 0.04619 0.61639 D38 2.74354 0.00137 0.03241 0.00943 0.04119 2.78473 D39 -1.54124 0.00160 0.03136 0.01996 0.05087 -1.49037 D40 -2.95855 -0.00048 -0.00934 -0.01881 -0.02841 -2.98696 D41 -0.78522 -0.00046 -0.01607 -0.01709 -0.03341 -0.81862 D42 1.21319 -0.00023 -0.01713 -0.00656 -0.02372 1.18947 D43 -1.20505 -0.00080 -0.00159 -0.00489 -0.00707 -1.21212 D44 0.96829 -0.00079 -0.00832 -0.00316 -0.01207 0.95622 D45 2.96669 -0.00056 -0.00937 0.00737 -0.00238 2.96431 D46 -1.64445 -0.00049 0.00495 0.00124 0.00656 -1.63789 D47 0.52889 -0.00047 -0.00178 0.00297 0.00156 0.53045 D48 2.52729 -0.00024 -0.00283 0.01350 0.01125 2.53854 D49 -1.00799 0.00022 -0.00341 -0.00182 -0.00548 -1.01347 D50 1.01385 -0.00088 0.01115 -0.00690 0.00403 1.01788 D51 -3.13225 0.00059 0.00197 -0.00517 -0.00314 -3.13539 D52 -1.11041 -0.00050 0.01653 -0.01025 0.00637 -1.10404 D53 1.11927 -0.00023 -0.00353 -0.00935 -0.01222 1.10705 D54 3.14110 -0.00133 0.01102 -0.01443 -0.00271 3.13839 D55 -2.43625 0.00071 0.00057 0.00633 0.00790 -2.42835 D56 -0.27925 0.00014 0.00136 -0.00373 -0.00257 -0.28182 D57 -0.00150 -0.00006 0.00608 0.00815 0.01462 0.01311 D58 -2.17699 0.00030 0.01804 0.00885 0.02731 -2.14967 D59 2.09492 0.00007 0.01736 -0.00112 0.01633 2.11124 D60 2.16457 -0.00026 -0.01404 0.01631 0.00247 2.16704 D61 -0.01091 0.00010 -0.00208 0.01701 0.01516 0.00425 D62 -2.02219 -0.00013 -0.00276 0.00704 0.00418 -2.01802 D63 -2.10423 -0.00012 -0.00922 0.02156 0.01270 -2.09154 D64 2.00347 0.00024 0.00274 0.02225 0.02539 2.02886 D65 -0.00781 0.00001 0.00206 0.01229 0.01441 0.00659 D66 -0.55025 0.00008 -0.00077 -0.00829 -0.00945 -0.55969 D67 1.64204 -0.00010 -0.01591 -0.00494 -0.02149 1.62055 D68 -2.58126 -0.00023 -0.00963 -0.00858 -0.01856 -2.59982 D69 0.39178 -0.00006 0.00231 0.00307 0.00565 0.39742 D70 0.89916 -0.00051 -0.00099 -0.00070 -0.00101 0.89815 D71 -0.48683 0.00182 0.03468 0.03401 0.06985 -0.41698 D72 2.14378 0.00140 0.01179 -0.00123 0.01110 2.15488 D73 -1.98964 -0.00143 -0.04801 0.00364 -0.04435 -2.03398 D74 0.08324 0.00015 -0.01844 -0.00030 -0.01790 0.06534 D75 -2.14437 -0.00125 -0.00916 0.00557 -0.00395 -2.14833 D76 1.98801 0.00156 0.05039 0.00065 0.05120 2.03921 D77 -0.08375 0.00000 0.02109 0.00426 0.02475 -0.05900 D78 0.01021 0.00035 0.01267 0.00605 0.01826 0.02848 D79 -1.69837 -0.00096 -0.01890 -0.04183 -0.05732 -1.75569 D80 1.94612 0.00224 0.04919 0.01674 0.06436 2.01048 D81 1.71114 -0.00039 0.01388 0.02625 0.03773 1.74887 D82 0.00256 -0.00169 -0.01769 -0.02164 -0.03785 -0.03529 D83 -2.63614 0.00151 0.05040 0.03694 0.08383 -2.55231 D84 -1.93686 -0.00160 -0.03202 -0.00375 -0.03464 -1.97151 D85 2.63774 -0.00291 -0.06358 -0.05164 -0.11023 2.52751 D86 -0.00096 0.00029 0.00450 0.00693 0.01145 0.01049 D87 -2.23806 -0.00044 -0.01277 -0.01285 -0.02251 -2.26057 D88 -1.13895 -0.00137 -0.02930 -0.03574 -0.06345 -1.20241 D89 1.42357 0.00204 0.03905 0.02546 0.06690 1.49047 D90 2.52268 0.00111 0.02252 0.00258 0.02595 2.54863 D91 -1.95059 -0.00059 -0.03435 -0.00579 -0.03924 -1.98983 D92 0.05310 -0.00025 -0.01673 -0.00665 -0.02273 0.03037 D93 2.79109 -0.00266 -0.06757 -0.04513 -0.11548 2.67561 D94 1.93424 -0.00148 0.01709 -0.00301 0.01187 1.94611 D95 -0.05158 -0.00021 0.00961 -0.00428 0.00453 -0.04705 D96 -2.78863 0.00358 0.08100 0.05660 0.14286 -2.64577 Item Value Threshold Converged? Maximum Force 0.007673 0.000450 NO RMS Force 0.001649 0.000300 NO Maximum Displacement 0.274047 0.001800 NO RMS Displacement 0.046396 0.001200 NO Predicted change in Energy=-3.704655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039752 -1.350282 0.323000 2 6 0 0.732926 -0.702125 1.522429 3 6 0 0.728782 0.695188 1.530051 4 6 0 1.031177 1.353526 0.335872 5 1 0 0.898437 -2.428135 0.260459 6 1 0 0.269942 -1.253313 2.337951 7 1 0 0.260106 1.236145 2.348798 8 1 0 0.870277 2.429182 0.267465 9 6 0 2.110957 -0.770710 -0.584013 10 1 0 1.994221 -1.167943 -1.600115 11 1 0 3.089434 -1.125449 -0.242566 12 6 0 2.099010 0.789219 -0.584604 13 1 0 1.971455 1.180920 -1.604239 14 1 0 3.074386 1.158102 -0.249799 15 6 0 -2.510251 -0.029996 0.199967 16 6 0 -0.676067 0.709514 -0.893171 17 6 0 -0.669435 -0.681112 -0.936482 18 1 0 -3.535654 -0.017750 -0.199407 19 1 0 -0.298188 1.398680 -1.630746 20 1 0 -0.305137 -1.302091 -1.743489 21 1 0 -2.555599 -0.071256 1.295061 22 8 0 -1.811308 -1.154590 -0.301862 23 8 0 -1.816228 1.130870 -0.218187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397454 0.000000 3 C 2.395333 1.397340 0.000000 4 C 2.703852 2.392190 1.396751 0.000000 5 H 1.088875 2.144545 3.375765 3.784741 0.000000 6 H 2.159175 1.087767 2.158678 3.373930 2.468033 7 H 3.376583 2.159476 1.087493 2.158750 4.265627 8 H 3.783669 3.376223 2.149623 1.089773 4.857404 9 C 1.518571 2.518089 2.920365 2.554308 2.220450 10 H 2.154677 3.399725 3.856232 3.321641 2.500113 11 H 2.138133 2.974482 3.468367 3.273580 2.598171 12 C 2.554063 2.920595 2.521533 1.518547 3.536506 13 H 3.315012 3.854331 3.406456 2.162856 4.201636 14 H 3.280217 3.476157 2.980605 2.134456 4.225661 15 C 3.789566 3.566350 3.575801 3.804512 4.168199 16 C 2.943784 3.132588 2.801037 2.199995 3.695236 17 C 2.226074 2.830778 3.151666 2.941211 2.634954 18 H 4.794047 4.653371 4.656685 4.798215 5.067800 19 H 3.628222 3.926715 3.397088 2.374202 4.433179 20 H 2.466055 3.479045 3.971671 3.627916 2.594682 21 H 3.937937 3.356201 3.380801 3.976808 4.307626 22 O 2.925285 3.163209 3.637258 3.844096 3.046447 23 O 3.821730 3.589959 3.118210 2.909343 4.501670 6 7 8 9 10 6 H 0.000000 7 H 2.489501 0.000000 8 H 4.267093 2.475397 0.000000 9 C 3.487136 4.006807 3.536045 0.000000 10 H 4.299859 4.937682 4.205997 1.097216 0.000000 11 H 3.824259 4.505263 4.221397 1.095374 1.744774 12 C 4.007337 3.490867 2.219298 1.559975 2.207425 13 H 4.935737 4.307931 2.504800 2.206622 2.348977 14 H 4.514009 3.831314 2.596401 2.181790 2.898377 15 C 3.714425 3.727662 4.180919 4.745403 4.982518 16 C 3.897149 3.415278 2.587569 3.170827 3.339918 17 C 3.454238 3.915736 3.673436 2.804076 2.787916 18 H 4.737865 4.740611 5.061390 5.709561 5.819316 19 H 4.806911 4.021801 2.455698 3.406740 3.441457 20 H 4.122045 4.848604 4.398628 2.732080 2.307726 21 H 3.235515 3.278392 4.364031 5.079065 5.503237 22 O 3.363029 4.127029 4.512035 3.951094 4.020907 23 O 4.070661 3.303280 3.023042 4.378655 4.659806 11 12 13 14 15 11 H 0.000000 12 C 2.182633 0.000000 13 H 2.902304 1.099707 0.000000 14 H 2.283612 1.095229 1.746850 0.000000 15 C 5.722965 4.746783 4.980679 5.727306 0.000000 16 C 4.239030 2.793316 2.781584 3.831586 2.259659 17 C 3.848124 3.154359 3.299601 4.227344 2.259219 18 H 6.717191 5.705174 5.808494 6.713999 1.100500 19 H 4.446825 2.685593 2.280219 3.652279 3.207156 20 H 3.715789 3.390650 3.371587 4.439012 3.202776 21 H 5.944915 5.093028 5.519791 5.966124 1.096808 22 O 4.901188 4.375948 4.632504 5.405669 1.416003 23 O 5.399731 3.947160 4.033632 4.890792 1.415674 16 17 18 19 20 16 C 0.000000 17 C 1.391317 0.000000 18 H 3.031082 3.032909 0.000000 19 H 1.077849 2.223817 3.812636 0.000000 20 H 2.215216 1.081475 3.803940 2.703131 0.000000 21 H 2.988411 2.984848 1.787961 3.977054 3.976471 22 O 2.261262 1.389532 2.067914 3.251869 2.090119 23 O 1.390364 2.261496 2.067874 2.090811 3.244879 21 22 23 21 H 0.000000 22 O 2.068270 0.000000 23 O 2.069226 2.286997 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043167 -1.346609 0.315418 2 6 0 0.797190 -0.654087 1.504024 3 6 0 0.803482 0.742615 1.462288 4 6 0 1.054698 1.355956 0.232809 5 1 0 0.891325 -2.424700 0.297733 6 1 0 0.368709 -1.172209 2.359122 7 1 0 0.377340 1.316087 2.282150 8 1 0 0.898549 2.429932 0.133829 9 6 0 2.075140 -0.808713 -0.660163 10 1 0 1.908368 -1.240296 -1.655053 11 1 0 3.065867 -1.159901 -0.351993 12 6 0 2.074426 0.750280 -0.715502 13 1 0 1.902372 1.107086 -1.741389 14 1 0 3.066965 1.122035 -0.439473 15 6 0 -2.499102 -0.000090 0.310038 16 6 0 -0.712508 0.684360 -0.892323 17 6 0 -0.717928 -0.706934 -0.886567 18 1 0 -3.541869 0.007213 -0.041648 19 1 0 -0.364414 1.343857 -1.670560 20 1 0 -0.396079 -1.359039 -1.687042 21 1 0 -2.493719 -0.002507 1.406830 22 8 0 -1.832405 -1.147736 -0.183408 23 8 0 -1.816944 1.139207 -0.180672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9480284 1.0148569 0.9464136 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.8605467956 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.009904 -0.012707 0.002131 Ang= 1.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.491074778 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004572792 0.001626721 -0.005045558 2 6 -0.001715181 -0.000214552 0.000536344 3 6 -0.000936082 -0.000320128 0.000787841 4 6 -0.005812664 -0.000872118 -0.006008132 5 1 0.000548554 -0.000178449 0.000312633 6 1 0.000671410 -0.000024082 0.000269048 7 1 0.000802009 0.000068605 0.000386170 8 1 0.001486758 -0.000158274 0.001751599 9 6 -0.002258712 0.000855244 0.000242146 10 1 0.000147460 0.000209243 -0.000917542 11 1 0.001411323 -0.000487446 0.001078853 12 6 -0.001507488 -0.001421647 -0.000048988 13 1 -0.000326973 -0.000009618 0.000695326 14 1 0.001570643 0.000569355 0.000597411 15 6 -0.005222618 -0.000438462 0.002609975 16 6 0.008604772 0.010999598 0.008654336 17 6 0.009383468 -0.010586278 0.005945182 18 1 0.000170790 0.000069637 -0.001689986 19 1 -0.003756633 -0.001139374 -0.006056038 20 1 -0.001841195 0.001133019 -0.002038872 21 1 0.001603612 0.000134120 0.000801265 22 8 0.000307739 -0.003005974 -0.001376054 23 8 0.001241802 0.003190860 -0.001486961 ------------------------------------------------------------------- Cartesian Forces: Max 0.010999598 RMS 0.003365401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007170212 RMS 0.001127875 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -4.34D-03 DEPred=-3.70D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 8.4853D-01 1.4633D+00 Trust test= 1.17D+00 RLast= 4.88D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00714 0.01121 0.01429 0.01707 0.02040 Eigenvalues --- 0.02158 0.02454 0.02721 0.03204 0.03311 Eigenvalues --- 0.03611 0.03677 0.03978 0.04148 0.04328 Eigenvalues --- 0.05082 0.05596 0.05851 0.06072 0.06492 Eigenvalues --- 0.06948 0.07313 0.07510 0.07670 0.08358 Eigenvalues --- 0.09194 0.09939 0.10075 0.10306 0.11310 Eigenvalues --- 0.11706 0.11843 0.12146 0.13851 0.15107 Eigenvalues --- 0.15483 0.17829 0.18860 0.24155 0.25656 Eigenvalues --- 0.29448 0.29949 0.30415 0.31472 0.31895 Eigenvalues --- 0.32386 0.32651 0.33106 0.33972 0.34669 Eigenvalues --- 0.34851 0.35239 0.35259 0.35328 0.36531 Eigenvalues --- 0.37144 0.41471 0.42642 0.44903 0.46102 Eigenvalues --- 0.478321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.54491838D-04 EMin= 7.14041588D-03 Quartic linear search produced a step of 0.24195. Iteration 1 RMS(Cart)= 0.01866230 RMS(Int)= 0.00051630 Iteration 2 RMS(Cart)= 0.00031294 RMS(Int)= 0.00042421 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00042421 Iteration 1 RMS(Cart)= 0.00003365 RMS(Int)= 0.00003378 Iteration 2 RMS(Cart)= 0.00002005 RMS(Int)= 0.00003764 Iteration 3 RMS(Cart)= 0.00001190 RMS(Int)= 0.00004289 Iteration 4 RMS(Cart)= 0.00000705 RMS(Int)= 0.00004670 Iteration 5 RMS(Cart)= 0.00000417 RMS(Int)= 0.00004914 Iteration 6 RMS(Cart)= 0.00000247 RMS(Int)= 0.00005064 Iteration 7 RMS(Cart)= 0.00000146 RMS(Int)= 0.00005154 Iteration 8 RMS(Cart)= 0.00000087 RMS(Int)= 0.00005208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64081 0.00105 0.00792 0.00269 0.01085 2.65166 R2 2.05768 0.00009 0.00001 0.00009 0.00010 2.05777 R3 2.86968 -0.00068 0.00178 -0.00166 0.00021 2.86989 R4 4.20667 -0.00717 0.00000 0.00000 0.00000 4.20667 R5 2.64059 0.00064 -0.00743 0.00186 -0.00542 2.63517 R6 2.05558 -0.00007 0.00044 -0.00033 0.00010 2.05569 R7 2.63948 0.00150 0.00715 0.00416 0.01121 2.65069 R8 2.05506 -0.00002 0.00035 -0.00009 0.00026 2.05532 R9 2.05937 -0.00014 0.00002 -0.00061 -0.00052 2.05885 R10 2.86964 -0.00037 0.00107 -0.00111 -0.00036 2.86928 R11 4.15739 -0.00545 0.00000 0.00000 0.00000 4.15739 R12 4.48659 -0.00025 0.01799 0.04443 0.06244 4.54903 R13 4.64060 0.00054 0.03131 0.07012 0.10176 4.74235 R14 2.07344 0.00076 -0.00075 0.00156 0.00081 2.07425 R15 2.06996 0.00176 -0.00223 0.00505 0.00281 2.07277 R16 2.94793 -0.00032 0.00327 -0.00150 0.00190 2.94982 R17 2.07815 -0.00011 -0.00006 0.00091 0.00091 2.07905 R18 2.06968 0.00177 -0.00224 0.00509 0.00285 2.07253 R19 4.30899 -0.00022 0.00741 0.01699 0.02469 4.33368 R20 2.07964 0.00045 0.00258 0.00007 0.00265 2.08230 R21 2.07267 0.00073 0.00221 0.00048 0.00269 2.07536 R22 2.67586 0.00389 -0.00772 0.01020 0.00230 2.67816 R23 2.67524 0.00402 -0.00754 0.01040 0.00264 2.67788 R24 2.62921 0.00697 0.00725 0.01488 0.02207 2.65128 R25 2.03684 0.00087 0.00168 0.00124 0.00320 2.04004 R26 2.62741 -0.00011 -0.00471 -0.00047 -0.00513 2.62228 R27 2.04369 0.00025 0.00203 0.00138 0.00341 2.04710 R28 2.62583 0.00087 -0.00434 0.00223 -0.00201 2.62382 A1 2.07136 -0.00003 -0.00483 0.00022 -0.00517 2.06619 A2 2.08347 -0.00022 -0.00582 -0.00161 -0.00798 2.07549 A3 1.74935 -0.00011 0.01106 -0.00260 0.00870 1.75805 A4 2.02087 0.00015 0.00145 -0.00120 -0.00012 2.02075 A5 1.73698 0.00017 0.00518 0.00800 0.01315 1.75013 A6 1.65986 0.00014 0.00457 0.00005 0.00475 1.66461 A7 2.05911 -0.00010 -0.00093 0.00059 -0.00031 2.05880 A8 2.09660 0.00018 -0.00366 0.00325 -0.00053 2.09607 A9 2.09596 0.00007 0.00331 0.00112 0.00432 2.10028 A10 2.05558 -0.00001 -0.00144 0.00134 -0.00041 2.05517 A11 2.09764 0.00002 0.00346 -0.00024 0.00321 2.10085 A12 2.09732 0.00012 -0.00379 0.00255 -0.00110 2.09622 A13 2.07937 -0.00005 -0.00346 -0.00079 -0.00470 2.07467 A14 2.08901 -0.00049 -0.00444 -0.00227 -0.00685 2.08217 A15 1.74330 -0.00007 0.00942 0.00082 0.01047 1.75377 A16 2.20923 0.00031 0.00922 -0.00224 0.00671 2.21594 A17 2.01814 0.00021 0.00088 -0.00164 -0.00111 2.01703 A18 1.71055 0.00041 0.00243 0.01087 0.01315 1.72370 A19 1.66923 0.00038 0.00450 -0.00144 0.00297 1.67220 A20 1.46933 0.00009 -0.00008 -0.00312 -0.00323 1.46610 A21 1.91761 0.00032 -0.00150 0.00506 0.00351 1.92112 A22 1.89689 -0.00048 0.00193 -0.00494 -0.00284 1.89405 A23 1.95678 0.00051 -0.00205 0.00251 0.00024 1.95702 A24 1.84052 0.00023 0.00215 0.00118 0.00330 1.84382 A25 1.93999 -0.00043 0.00071 -0.00249 -0.00163 1.93835 A26 1.90795 -0.00019 -0.00093 -0.00154 -0.00251 1.90544 A27 1.95709 0.00035 -0.00181 0.00202 0.00021 1.95729 A28 1.92633 -0.00001 -0.00207 0.00080 -0.00126 1.92508 A29 1.89208 -0.00009 0.00177 -0.00123 0.00042 1.89249 A30 1.93630 -0.00015 0.00129 0.00000 0.00117 1.93747 A31 1.90695 -0.00025 -0.00095 -0.00082 -0.00165 1.90531 A32 1.84083 0.00014 0.00205 -0.00102 0.00113 1.84196 A33 1.73174 0.00007 0.00481 0.00706 0.01167 1.74341 A34 1.90099 0.00163 -0.01437 0.01766 0.00330 1.90429 A35 1.91787 -0.00065 0.00359 -0.00490 -0.00138 1.91649 A36 1.91821 -0.00075 0.00370 -0.00507 -0.00144 1.91677 A37 1.92237 -0.00040 0.00327 -0.00359 -0.00023 1.92214 A38 1.92413 -0.00057 0.00328 -0.00634 -0.00296 1.92117 A39 1.88030 0.00070 0.00099 0.00186 0.00264 1.88295 A40 1.88208 -0.00108 -0.00090 -0.00321 -0.00394 1.87814 A41 1.85089 0.00012 0.01262 0.00710 0.01928 1.87017 A42 2.23458 -0.00133 -0.01607 -0.01547 -0.03215 2.20242 A43 1.89856 0.00045 -0.00302 0.00274 -0.00036 1.89820 A44 2.01079 0.00007 0.00911 -0.00321 0.00430 2.01510 A45 1.86137 0.00065 -0.00244 0.00188 -0.00086 1.86051 A46 1.56175 0.00106 0.02151 0.02049 0.04284 1.60459 A47 1.84432 -0.00003 0.01190 0.00789 0.01975 1.86407 A48 2.21273 -0.00100 -0.01979 -0.01307 -0.03385 2.17888 A49 1.89911 -0.00034 -0.00302 -0.00108 -0.00434 1.89477 A50 2.00641 0.00029 0.00649 -0.00453 -0.00128 2.00513 A51 0.96579 -0.00005 -0.00365 -0.00736 -0.01098 0.95481 A52 1.11239 0.00000 -0.00488 -0.01138 -0.01632 1.09607 A53 1.47683 -0.00264 -0.01306 -0.02375 -0.03673 1.44010 A54 1.85453 -0.00183 -0.00052 -0.01469 -0.01585 1.83868 A55 1.87220 -0.00038 0.00266 -0.00111 0.00180 1.87400 A56 1.87225 -0.00046 0.00284 -0.00229 0.00068 1.87293 D1 -2.97965 -0.00047 -0.00746 -0.01136 -0.01846 -2.99810 D2 -0.10479 0.00016 -0.01255 0.00935 -0.00299 -0.10778 D3 0.66329 -0.00031 0.01478 -0.00539 0.00931 0.67260 D4 -2.74504 0.00033 0.00968 0.01532 0.02478 -2.72026 D5 -1.11428 -0.00034 0.00408 -0.00336 0.00084 -1.11344 D6 1.76057 0.00029 -0.00102 0.01735 0.01631 1.77688 D7 -2.80174 0.00010 -0.01431 -0.00265 -0.01689 -2.81863 D8 1.47576 -0.00009 -0.01715 -0.00404 -0.02114 1.45461 D9 -0.63529 0.00015 -0.01599 -0.00036 -0.01625 -0.65154 D10 0.82719 0.00030 0.00864 0.00275 0.01151 0.83870 D11 -1.17850 0.00012 0.00581 0.00136 0.00726 -1.17124 D12 2.99364 0.00035 0.00696 0.00504 0.01215 3.00579 D13 -0.97321 0.00000 0.00023 -0.00606 -0.00580 -0.97901 D14 -2.97890 -0.00018 -0.00260 -0.00745 -0.01005 -2.98895 D15 1.19324 0.00005 -0.00145 -0.00377 -0.00516 1.18808 D16 0.95807 0.00027 -0.00713 0.00128 -0.00587 0.95220 D17 -3.08269 -0.00025 -0.02102 -0.00458 -0.02577 -3.10846 D18 -1.06104 0.00038 -0.00815 -0.00203 -0.00983 -1.07087 D19 3.08130 0.00026 -0.00764 0.00323 -0.00433 3.07697 D20 -0.95946 -0.00026 -0.02153 -0.00263 -0.02424 -0.98370 D21 1.06219 0.00037 -0.00866 -0.00008 -0.00829 1.05390 D22 -1.15552 0.00048 -0.00429 0.00350 -0.00075 -1.15627 D23 1.08690 -0.00004 -0.01818 -0.00236 -0.02066 1.06625 D24 3.10856 0.00059 -0.00531 0.00018 -0.00471 3.10385 D25 0.00081 0.00014 0.00089 0.00496 0.00572 0.00654 D26 2.87125 0.00068 -0.00733 0.02022 0.01255 2.88380 D27 -2.87414 -0.00051 0.00699 -0.01608 -0.00902 -2.88316 D28 -0.00371 0.00003 -0.00123 -0.00082 -0.00219 -0.00589 D29 2.96081 0.00078 0.00316 0.01184 0.01458 2.97539 D30 -0.65865 0.00008 -0.01458 0.00053 -0.01395 -0.67260 D31 1.12800 0.00034 -0.00457 -0.00136 -0.00606 1.12195 D32 1.19380 0.00001 -0.01128 -0.00805 -0.01979 1.17400 D33 0.09032 0.00026 0.01034 -0.00297 0.00708 0.09740 D34 2.75405 -0.00044 -0.00740 -0.01427 -0.02146 2.73259 D35 -1.74248 -0.00018 0.00262 -0.01617 -0.01356 -1.75605 D36 -1.67669 -0.00051 -0.00410 -0.02285 -0.02730 -1.70399 D37 0.61639 0.00008 0.01117 -0.00525 0.00581 0.62220 D38 2.78473 0.00013 0.00997 -0.00318 0.00655 2.79128 D39 -1.49037 0.00024 0.01231 -0.00467 0.00746 -1.48291 D40 -2.98696 -0.00065 -0.00687 -0.01594 -0.02269 -3.00965 D41 -0.81862 -0.00060 -0.00808 -0.01388 -0.02195 -0.84057 D42 1.18947 -0.00049 -0.00574 -0.01536 -0.02104 1.16842 D43 -1.21212 0.00005 -0.00171 -0.00476 -0.00657 -1.21869 D44 0.95622 0.00010 -0.00292 -0.00269 -0.00583 0.95039 D45 2.96431 0.00021 -0.00058 -0.00418 -0.00492 2.95938 D46 -1.63789 -0.00019 0.00159 0.00023 0.00214 -1.63575 D47 0.53045 -0.00014 0.00038 0.00230 0.00288 0.53333 D48 2.53854 -0.00003 0.00272 0.00081 0.00379 2.54232 D49 -1.01347 -0.00009 -0.00133 0.00208 0.00078 -1.01269 D50 1.01788 -0.00003 0.00098 0.00726 0.00819 1.02607 D51 -3.13539 -0.00014 -0.00076 -0.00048 -0.00120 -3.13659 D52 -1.10404 -0.00008 0.00154 0.00470 0.00621 -1.09783 D53 1.10705 -0.00051 -0.00296 -0.00048 -0.00317 1.10388 D54 3.13839 -0.00045 -0.00066 0.00470 0.00425 -3.14054 D55 -2.42835 0.00051 0.00191 0.00480 0.00689 -2.42146 D56 -0.28182 0.00006 -0.00062 -0.00151 -0.00226 -0.28407 D57 0.01311 -0.00019 0.00354 0.00447 0.00816 0.02127 D58 -2.14967 -0.00033 0.00661 0.00194 0.00877 -2.14090 D59 2.11124 -0.00025 0.00395 0.00367 0.00770 2.11895 D60 2.16704 0.00028 0.00060 0.01106 0.01170 2.17874 D61 0.00425 0.00015 0.00367 0.00853 0.01231 0.01656 D62 -2.01802 0.00023 0.00101 0.01025 0.01124 -2.00677 D63 -2.09154 0.00021 0.00307 0.01012 0.01327 -2.07827 D64 2.02886 0.00007 0.00614 0.00759 0.01388 2.04274 D65 0.00659 0.00015 0.00349 0.00931 0.01281 0.01941 D66 -0.55969 0.00014 -0.00229 -0.00671 -0.00926 -0.56895 D67 1.62055 0.00047 -0.00520 -0.00352 -0.00906 1.61149 D68 -2.59982 0.00017 -0.00449 -0.00508 -0.00975 -2.60958 D69 0.39742 -0.00011 0.00137 0.00218 0.00373 0.40115 D70 0.89815 -0.00019 -0.00024 -0.00128 -0.00119 0.89697 D71 -0.41698 0.00190 0.01690 0.02340 0.04052 -0.37646 D72 2.15488 -0.00050 0.00269 -0.00928 -0.00653 2.14835 D73 -2.03398 0.00086 -0.01073 0.00721 -0.00347 -2.03745 D74 0.06534 0.00036 -0.00433 -0.00145 -0.00558 0.05976 D75 -2.14833 0.00066 -0.00096 0.00954 0.00854 -2.13978 D76 2.03921 -0.00052 0.01239 -0.00511 0.00724 2.04645 D77 -0.05900 -0.00014 0.00599 0.00182 0.00763 -0.05138 D78 0.02848 0.00004 0.00442 -0.00099 0.00324 0.03171 D79 -1.75569 -0.00145 -0.01387 -0.02375 -0.03654 -1.79223 D80 2.01048 0.00017 0.01557 0.00858 0.02362 2.03409 D81 1.74887 0.00161 0.00913 0.02087 0.02911 1.77799 D82 -0.03529 0.00011 -0.00916 -0.00189 -0.01066 -0.04596 D83 -2.55231 0.00173 0.02028 0.03044 0.04949 -2.50282 D84 -1.97151 0.00023 -0.00838 -0.00904 -0.01715 -1.98865 D85 2.52751 -0.00127 -0.02667 -0.03180 -0.05692 2.47058 D86 0.01049 0.00036 0.00277 0.00053 0.00323 0.01373 D87 -2.26057 -0.00038 -0.00545 -0.00863 -0.01290 -2.27347 D88 -1.20241 -0.00091 -0.01535 -0.02609 -0.04029 -1.24270 D89 1.49047 0.00101 0.01619 0.02162 0.03831 1.52878 D90 2.54863 0.00049 0.00628 0.00416 0.01092 2.55955 D91 -1.98983 0.00083 -0.00950 -0.00273 -0.01207 -2.00191 D92 0.03037 -0.00014 -0.00550 -0.00147 -0.00678 0.02359 D93 2.67561 -0.00186 -0.02794 -0.03199 -0.06082 2.61479 D94 1.94611 0.00017 0.00287 0.00627 0.00854 1.95465 D95 -0.04705 -0.00041 0.00110 0.00066 0.00164 -0.04541 D96 -2.64577 0.00148 0.03456 0.03235 0.06799 -2.57779 Item Value Threshold Converged? Maximum Force 0.006464 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.088557 0.001800 NO RMS Displacement 0.018660 0.001200 NO Predicted change in Energy=-6.446396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042892 -1.352177 0.326118 2 6 0 0.752597 -0.701564 1.534999 3 6 0 0.752111 0.692883 1.543305 4 6 0 1.034505 1.353339 0.338494 5 1 0 0.913043 -2.432139 0.275311 6 1 0 0.312487 -1.256093 2.360929 7 1 0 0.306968 1.237682 2.372751 8 1 0 0.886659 2.431298 0.282337 9 6 0 2.113801 -0.772253 -0.581205 10 1 0 2.003144 -1.171622 -1.597614 11 1 0 3.093140 -1.121009 -0.231390 12 6 0 2.097513 0.788630 -0.586989 13 1 0 1.961438 1.177884 -1.606976 14 1 0 3.075851 1.160142 -0.258863 15 6 0 -2.533262 -0.030361 0.180301 16 6 0 -0.682900 0.715669 -0.879651 17 6 0 -0.673571 -0.686553 -0.925322 18 1 0 -3.550698 -0.016016 -0.242559 19 1 0 -0.322439 1.380926 -1.649662 20 1 0 -0.334780 -1.276046 -1.768654 21 1 0 -2.599769 -0.072545 1.275705 22 8 0 -1.825638 -1.156529 -0.309118 23 8 0 -1.830099 1.133047 -0.219875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403197 0.000000 3 C 2.397576 1.394472 0.000000 4 C 2.705558 2.394520 1.402683 0.000000 5 H 1.088926 2.146496 3.376310 3.787954 0.000000 6 H 2.164065 1.087823 2.158769 3.379451 2.468512 7 H 3.381961 2.158956 1.087630 2.163536 4.270148 8 H 3.786952 3.376679 2.151797 1.089498 4.863513 9 C 1.518682 2.517180 2.917939 2.555165 2.220510 10 H 2.157645 3.405596 3.860937 3.325989 2.507005 11 H 2.137235 2.962129 3.452559 3.268814 2.593961 12 C 2.555200 2.921012 2.521394 1.518355 3.538345 13 H 3.313879 3.855598 3.409101 2.162139 4.204094 14 H 3.284338 3.475831 2.977567 2.135709 4.227004 15 C 3.815408 3.616987 3.629675 3.829962 4.201736 16 C 2.950971 3.146386 2.816114 2.199996 3.713444 17 C 2.226074 2.843829 3.166944 2.945491 2.646873 18 H 4.817654 4.706171 4.712327 4.820461 5.102041 19 H 3.638364 3.954053 3.438474 2.407243 4.446504 20 H 2.508356 3.525131 4.003385 3.637125 2.659212 21 H 3.975946 3.420710 3.448564 4.014904 4.348369 22 O 2.944531 3.202352 3.673770 3.859956 3.077192 23 O 3.837775 3.621560 3.157587 2.926817 4.525548 6 7 8 9 10 6 H 0.000000 7 H 2.493809 0.000000 8 H 4.271659 2.476003 0.000000 9 C 3.483530 4.003791 3.537558 0.000000 10 H 4.305289 4.944244 4.214473 1.097646 0.000000 11 H 3.803998 4.484164 4.213236 1.096861 1.748490 12 C 4.007172 3.488232 2.218164 1.560979 2.207454 13 H 4.938376 4.310345 2.509123 2.208723 2.349895 14 H 4.509732 3.820748 2.588686 2.182566 2.894836 15 C 3.788911 3.805480 4.214977 4.767126 5.004242 16 C 3.921735 3.439543 2.599445 3.181906 3.360383 17 C 3.477949 3.942261 3.689682 2.809841 2.802155 18 H 4.820803 4.826302 5.094605 5.724782 5.832389 19 H 4.841677 4.073877 2.509545 3.422433 3.453483 20 H 4.180049 4.886911 4.409407 2.767561 2.346497 21 H 3.325617 3.371843 4.405813 5.114240 5.536311 22 O 3.422081 4.180033 4.536394 3.967478 4.039805 23 O 4.118156 3.361504 3.052613 4.394892 4.680108 11 12 13 14 15 11 H 0.000000 12 C 2.182760 0.000000 13 H 2.908246 1.100186 0.000000 14 H 2.281381 1.096737 1.749183 0.000000 15 C 5.745903 4.764825 4.985634 5.750853 0.000000 16 C 4.248777 2.796726 2.781217 3.835511 2.259181 17 C 3.854660 3.157458 3.299099 4.232330 2.260850 18 H 6.735111 5.715626 5.802645 6.730139 1.101904 19 H 4.465126 2.708553 2.293282 3.678511 3.198161 20 H 3.760034 3.402245 3.364600 4.454984 3.191157 21 H 5.981624 5.125983 5.538775 6.007252 1.098232 22 O 4.919520 4.387707 4.634206 5.421631 1.417222 23 O 5.414719 3.959739 4.037550 4.906179 1.417073 16 17 18 19 20 16 C 0.000000 17 C 1.402997 0.000000 18 H 3.027460 3.032103 0.000000 19 H 1.079544 2.218655 3.788541 0.000000 20 H 2.208719 1.083277 3.776079 2.659663 0.000000 21 H 2.990188 2.988605 1.792369 3.982032 3.980792 22 O 2.266381 1.388468 2.069066 3.239652 2.089782 23 O 1.387650 2.268514 2.069136 2.092552 3.230855 21 22 23 21 H 0.000000 22 O 2.070256 0.000000 23 O 2.069445 2.291319 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.050989 -1.347917 0.307053 2 6 0 0.832978 -0.652858 1.506355 3 6 0 0.842205 0.740976 1.465200 4 6 0 1.061250 1.356343 0.223886 5 1 0 0.911346 -2.427839 0.301886 6 1 0 0.436010 -1.174291 2.374619 7 1 0 0.447698 1.318321 2.298252 8 1 0 0.917651 2.432902 0.137826 9 6 0 2.073382 -0.809382 -0.678385 10 1 0 1.903491 -1.243165 -1.672265 11 1 0 3.068393 -1.154070 -0.371387 12 6 0 2.067148 0.750421 -0.738626 13 1 0 1.876910 1.104840 -1.762641 14 1 0 3.064725 1.124780 -0.478765 15 6 0 -2.518882 -0.001322 0.313405 16 6 0 -0.725693 0.691158 -0.873542 17 6 0 -0.728228 -0.711831 -0.869886 18 1 0 -3.558227 0.006940 -0.052499 19 1 0 -0.404390 1.325892 -1.685510 20 1 0 -0.440978 -1.333413 -1.709298 21 1 0 -2.524391 -0.004511 1.411618 22 8 0 -1.847178 -1.149996 -0.174323 23 8 0 -1.831463 1.141255 -0.166252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9427447 1.0037850 0.9369848 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.0340722772 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000172 -0.004671 -0.000060 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.491998994 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0094 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 -0.007675922 0.003136185 -0.005863916 2 6 -0.001593067 -0.000235111 -0.000757259 3 6 -0.001658128 -0.000319414 -0.000759872 4 6 -0.008616034 -0.002559625 -0.006291518 5 1 0.000244895 -0.000060209 -0.000144380 6 1 0.000545789 0.000157581 0.000226375 7 1 0.000768259 -0.000085446 0.000358451 8 1 0.001098230 -0.000066107 0.001302854 9 6 -0.001343957 0.001171024 0.000083819 10 1 0.000108035 0.000104407 -0.000369224 11 1 0.000651054 -0.000350458 0.000466216 12 6 -0.000722603 -0.001406629 -0.000281900 13 1 -0.000176286 -0.000256172 0.000958882 14 1 0.000727672 0.000396446 0.000191284 15 6 -0.005580076 -0.000514757 0.003309207 16 6 0.012632090 0.006474173 0.008728532 17 6 0.011488126 -0.005587558 0.006298940 18 1 0.000970315 0.000028026 -0.000984939 19 1 -0.003384931 -0.000284484 -0.004483727 20 1 -0.000827017 0.000088559 -0.000438335 21 1 0.001431386 0.000034525 -0.000247907 22 8 0.000029494 -0.002139762 -0.000402883 23 8 0.000882678 0.002274806 -0.000898701 ------------------------------------------------------------------- Cartesian Forces: Max 0.012632090 RMS 0.003433804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011603522 RMS 0.001266302 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -9.24D-04 DEPred=-6.45D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 1.4270D+00 7.1562D-01 Trust test= 1.43D+00 RLast= 2.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00712 0.00953 0.01171 0.01474 0.02001 Eigenvalues --- 0.02154 0.02449 0.02719 0.03215 0.03462 Eigenvalues --- 0.03642 0.03693 0.04106 0.04285 0.04370 Eigenvalues --- 0.05091 0.05486 0.05867 0.06064 0.06453 Eigenvalues --- 0.06947 0.07208 0.07399 0.07695 0.08352 Eigenvalues --- 0.09125 0.09694 0.09958 0.10197 0.11257 Eigenvalues --- 0.11721 0.11837 0.12119 0.13849 0.15169 Eigenvalues --- 0.15523 0.17809 0.18776 0.24046 0.25677 Eigenvalues --- 0.29403 0.29949 0.30496 0.31452 0.31775 Eigenvalues --- 0.32386 0.32536 0.33081 0.33973 0.34764 Eigenvalues --- 0.34874 0.35218 0.35243 0.35263 0.36549 Eigenvalues --- 0.37141 0.41435 0.42438 0.44200 0.44907 Eigenvalues --- 0.478271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.57175668D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.80408 -0.80408 Iteration 1 RMS(Cart)= 0.01373015 RMS(Int)= 0.00047461 Iteration 2 RMS(Cart)= 0.00027943 RMS(Int)= 0.00036744 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00036744 Iteration 1 RMS(Cart)= 0.00004922 RMS(Int)= 0.00004841 Iteration 2 RMS(Cart)= 0.00002889 RMS(Int)= 0.00005396 Iteration 3 RMS(Cart)= 0.00001698 RMS(Int)= 0.00006140 Iteration 4 RMS(Cart)= 0.00000995 RMS(Int)= 0.00006673 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00007011 Iteration 6 RMS(Cart)= 0.00000341 RMS(Int)= 0.00007216 Iteration 7 RMS(Cart)= 0.00000200 RMS(Int)= 0.00007338 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00007410 Iteration 9 RMS(Cart)= 0.00000068 RMS(Int)= 0.00007453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65166 -0.00042 0.00873 -0.00189 0.00700 2.65866 R2 2.05777 0.00004 0.00008 -0.00003 0.00004 2.05781 R3 2.86989 -0.00064 0.00017 -0.00116 -0.00081 2.86908 R4 4.20667 -0.01160 0.00000 0.00000 0.00000 4.20667 R5 2.63517 -0.00038 -0.00436 -0.00172 -0.00602 2.62915 R6 2.05569 -0.00013 0.00008 -0.00054 -0.00046 2.05523 R7 2.65069 -0.00019 0.00901 -0.00054 0.00836 2.65905 R8 2.05532 -0.00008 0.00021 -0.00037 -0.00016 2.05516 R9 2.05885 0.00018 -0.00042 0.00000 -0.00059 2.05826 R10 2.86928 0.00001 -0.00029 0.00007 -0.00073 2.86855 R11 4.15739 -0.00787 0.00000 0.00000 0.00000 4.15739 R12 4.54903 -0.00150 0.05021 0.03785 0.08822 4.63725 R13 4.74235 -0.00026 0.08182 0.05573 0.13814 4.88050 R14 2.07425 0.00029 0.00065 -0.00024 0.00041 2.07466 R15 2.07277 0.00084 0.00226 0.00083 0.00309 2.07586 R16 2.94982 -0.00092 0.00152 -0.00437 -0.00270 2.94712 R17 2.07905 -0.00054 0.00073 -0.00080 -0.00007 2.07898 R18 2.07253 0.00084 0.00229 0.00078 0.00307 2.07561 R19 4.33368 -0.00041 0.01985 0.01647 0.03668 4.37035 R20 2.08230 -0.00052 0.00213 -0.00389 -0.00176 2.08054 R21 2.07536 -0.00034 0.00216 -0.00364 -0.00148 2.07388 R22 2.67816 0.00272 0.00185 0.00506 0.00673 2.68489 R23 2.67788 0.00315 0.00213 0.00717 0.00911 2.68699 R24 2.65128 0.00298 0.01775 0.00144 0.01920 2.67048 R25 2.04004 0.00128 0.00257 0.00209 0.00493 2.04497 R26 2.62228 0.00064 -0.00412 0.00277 -0.00128 2.62100 R27 2.04710 0.00003 0.00274 0.00015 0.00289 2.04999 R28 2.62382 0.00157 -0.00162 0.00477 0.00322 2.62704 A1 2.06619 -0.00007 -0.00416 0.00253 -0.00185 2.06434 A2 2.07549 0.00022 -0.00642 0.00262 -0.00400 2.07148 A3 1.75805 -0.00070 0.00699 -0.00894 -0.00170 1.75635 A4 2.02075 -0.00007 -0.00010 -0.00175 -0.00193 2.01882 A5 1.75013 0.00023 0.01057 0.00178 0.01227 1.76240 A6 1.66461 0.00032 0.00382 0.00071 0.00452 1.66913 A7 2.05880 0.00000 -0.00025 0.00044 0.00025 2.05905 A8 2.09607 0.00027 -0.00043 0.00357 0.00287 2.09894 A9 2.10028 -0.00017 0.00347 -0.00069 0.00256 2.10284 A10 2.05517 -0.00006 -0.00033 0.00228 0.00177 2.05694 A11 2.10085 -0.00008 0.00258 -0.00103 0.00143 2.10228 A12 2.09622 0.00026 -0.00088 0.00303 0.00214 2.09837 A13 2.07467 -0.00014 -0.00378 -0.00093 -0.00499 2.06967 A14 2.08217 -0.00006 -0.00550 0.00165 -0.00369 2.07847 A15 1.75377 -0.00064 0.00842 -0.00496 0.00367 1.75745 A16 2.21594 -0.00010 0.00539 -0.00798 -0.00311 2.21282 A17 2.01703 -0.00003 -0.00089 -0.00121 -0.00245 2.01458 A18 1.72370 0.00086 0.01057 0.00858 0.01902 1.74271 A19 1.67220 0.00029 0.00239 -0.00241 -0.00032 1.67188 A20 1.46610 0.00004 -0.00260 -0.00205 -0.00474 1.46136 A21 1.92112 0.00026 0.00282 0.00011 0.00285 1.92397 A22 1.89405 -0.00027 -0.00228 -0.00153 -0.00363 1.89042 A23 1.95702 0.00008 0.00019 0.00192 0.00194 1.95896 A24 1.84382 0.00005 0.00265 -0.00120 0.00144 1.84526 A25 1.93835 -0.00021 -0.00131 -0.00067 -0.00190 1.93645 A26 1.90544 0.00009 -0.00201 0.00117 -0.00085 1.90460 A27 1.95729 0.00005 0.00017 0.00120 0.00144 1.95873 A28 1.92508 0.00017 -0.00101 0.00052 -0.00055 1.92453 A29 1.89249 0.00001 0.00033 -0.00008 0.00007 1.89256 A30 1.93747 -0.00023 0.00094 -0.00121 -0.00043 1.93704 A31 1.90531 -0.00002 -0.00133 0.00128 0.00016 1.90546 A32 1.84196 0.00001 0.00091 -0.00184 -0.00080 1.84116 A33 1.74341 -0.00026 0.00939 0.00670 0.01587 1.75928 A34 1.90429 0.00133 0.00265 0.01345 0.01610 1.92040 A35 1.91649 -0.00032 -0.00111 -0.00208 -0.00322 1.91327 A36 1.91677 -0.00037 -0.00116 -0.00152 -0.00269 1.91408 A37 1.92214 -0.00017 -0.00018 -0.00236 -0.00248 1.91966 A38 1.92117 -0.00013 -0.00238 -0.00169 -0.00403 1.91715 A39 1.88295 -0.00036 0.00213 -0.00608 -0.00411 1.87884 A40 1.87814 -0.00113 -0.00317 -0.00176 -0.00461 1.87352 A41 1.87017 -0.00047 0.01550 -0.00371 0.01147 1.88164 A42 2.20242 -0.00085 -0.02585 -0.00381 -0.03069 2.17173 A43 1.89820 0.00048 -0.00029 -0.00139 -0.00185 1.89636 A44 2.01510 -0.00041 0.00346 -0.00426 -0.00243 2.01267 A45 1.86051 0.00161 -0.00070 0.00246 0.00140 1.86191 A46 1.60459 0.00014 0.03445 0.00136 0.03648 1.64107 A47 1.86407 -0.00102 0.01588 -0.00368 0.01226 1.87633 A48 2.17888 -0.00048 -0.02722 0.00266 -0.02546 2.15342 A49 1.89477 -0.00028 -0.00349 0.00001 -0.00356 1.89120 A50 2.00513 0.00019 -0.00103 -0.00310 -0.00623 1.99890 A51 0.95481 0.00019 -0.00883 -0.00651 -0.01529 0.93951 A52 1.09607 0.00022 -0.01312 -0.00914 -0.02225 1.07382 A53 1.44010 -0.00293 -0.02953 -0.01875 -0.04826 1.39184 A54 1.83868 -0.00244 -0.01274 -0.01612 -0.02975 1.80894 A55 1.87400 0.00015 0.00145 0.00290 0.00452 1.87853 A56 1.87293 -0.00001 0.00054 0.00401 0.00474 1.87767 D1 -2.99810 -0.00006 -0.01484 -0.00192 -0.01668 -3.01478 D2 -0.10778 0.00036 -0.00240 0.01255 0.01013 -0.09765 D3 0.67260 -0.00022 0.00749 -0.00823 -0.00070 0.67190 D4 -2.72026 0.00020 0.01993 0.00624 0.02611 -2.69415 D5 -1.11344 -0.00025 0.00067 -0.00448 -0.00376 -1.11721 D6 1.77688 0.00017 0.01311 0.00999 0.02305 1.79993 D7 -2.81863 0.00027 -0.01358 0.00601 -0.00759 -2.82621 D8 1.45461 0.00023 -0.01700 0.00824 -0.00881 1.44581 D9 -0.65154 0.00024 -0.01306 0.00660 -0.00654 -0.65808 D10 0.83870 0.00012 0.00925 -0.00136 0.00794 0.84664 D11 -1.17124 0.00007 0.00584 0.00086 0.00672 -1.16452 D12 3.00579 0.00009 0.00977 -0.00078 0.00899 3.01478 D13 -0.97901 -0.00030 -0.00466 -0.00336 -0.00789 -0.98690 D14 -2.98895 -0.00034 -0.00808 -0.00114 -0.00911 -2.99806 D15 1.18808 -0.00032 -0.00415 -0.00278 -0.00684 1.18124 D16 0.95220 0.00045 -0.00472 0.00959 0.00493 0.95713 D17 -3.10846 0.00042 -0.02072 0.01367 -0.00717 -3.11563 D18 -1.07087 0.00049 -0.00791 0.01016 0.00243 -1.06843 D19 3.07697 0.00023 -0.00348 0.00993 0.00652 3.08349 D20 -0.98370 0.00020 -0.01949 0.01401 -0.00558 -0.98927 D21 1.05390 0.00026 -0.00667 0.01050 0.00402 1.05792 D22 -1.15627 0.00028 -0.00060 0.00865 0.00823 -1.14804 D23 1.06625 0.00026 -0.01661 0.01273 -0.00387 1.06238 D24 3.10385 0.00032 -0.00379 0.00922 0.00573 3.10958 D25 0.00654 0.00008 0.00460 0.00046 0.00496 0.01149 D26 2.88380 0.00060 0.01009 0.01885 0.02871 2.91251 D27 -2.88316 -0.00040 -0.00725 -0.01468 -0.02196 -2.90512 D28 -0.00589 0.00011 -0.00176 0.00370 0.00179 -0.00410 D29 2.97539 0.00068 0.01172 0.01005 0.02139 2.99678 D30 -0.67260 0.00018 -0.01122 0.00864 -0.00257 -0.67517 D31 1.12195 0.00011 -0.00487 0.00323 -0.00187 1.12008 D32 1.17400 0.00011 -0.01592 0.00080 -0.01546 1.15854 D33 0.09740 0.00022 0.00569 -0.00764 -0.00220 0.09520 D34 2.73259 -0.00028 -0.01725 -0.00905 -0.02616 2.70643 D35 -1.75605 -0.00035 -0.01091 -0.01446 -0.02545 -1.78150 D36 -1.70399 -0.00035 -0.02195 -0.01689 -0.03905 -1.74304 D37 0.62220 -0.00006 0.00467 -0.00918 -0.00453 0.61767 D38 2.79128 -0.00020 0.00527 -0.00951 -0.00445 2.78683 D39 -1.48291 -0.00009 0.00600 -0.01147 -0.00567 -1.48858 D40 -3.00965 -0.00058 -0.01825 -0.01051 -0.02846 -3.03811 D41 -0.84057 -0.00071 -0.01765 -0.01083 -0.02839 -0.86896 D42 1.16842 -0.00060 -0.01692 -0.01280 -0.02960 1.13882 D43 -1.21869 0.00053 -0.00529 -0.00231 -0.00769 -1.22638 D44 0.95039 0.00040 -0.00469 -0.00263 -0.00761 0.94278 D45 2.95938 0.00051 -0.00396 -0.00460 -0.00883 2.95055 D46 -1.63575 0.00005 0.00172 0.00111 0.00334 -1.63242 D47 0.53333 -0.00009 0.00231 0.00078 0.00341 0.53674 D48 2.54232 0.00003 0.00304 -0.00118 0.00219 2.54452 D49 -1.01269 -0.00004 0.00063 0.00607 0.00685 -1.00584 D50 1.02607 -0.00029 0.00659 0.00166 0.00821 1.03428 D51 -3.13659 0.00004 -0.00096 0.00584 0.00492 -3.13167 D52 -1.09783 -0.00022 0.00500 0.00143 0.00628 -1.09155 D53 1.10388 -0.00016 -0.00255 0.00597 0.00376 1.10764 D54 -3.14054 -0.00042 0.00341 0.00156 0.00512 -3.13543 D55 -2.42146 0.00023 0.00554 0.00192 0.00725 -2.41421 D56 -0.28407 0.00015 -0.00181 -0.00045 -0.00249 -0.28656 D57 0.02127 -0.00016 0.00656 0.00109 0.00783 0.02911 D58 -2.14090 -0.00024 0.00705 0.00044 0.00781 -2.13309 D59 2.11895 -0.00012 0.00620 0.00261 0.00894 2.12789 D60 2.17874 0.00008 0.00941 0.00214 0.01156 2.19030 D61 0.01656 -0.00001 0.00990 0.00149 0.01154 0.02810 D62 -2.00677 0.00012 0.00904 0.00366 0.01267 -1.99411 D63 -2.07827 0.00007 0.01067 0.00100 0.01171 -2.06656 D64 2.04274 -0.00002 0.01116 0.00035 0.01169 2.05443 D65 0.01941 0.00011 0.01030 0.00252 0.01282 0.03222 D66 -0.56895 0.00027 -0.00745 -0.00435 -0.01226 -0.58121 D67 1.61149 0.00029 -0.00729 -0.00330 -0.01112 1.60037 D68 -2.60958 0.00016 -0.00784 -0.00349 -0.01162 -2.62120 D69 0.40115 -0.00012 0.00300 0.00124 0.00455 0.40570 D70 0.89697 -0.00007 -0.00096 -0.00146 -0.00191 0.89505 D71 -0.37646 0.00186 0.03258 0.01525 0.04768 -0.32878 D72 2.14835 -0.00047 -0.00525 0.00118 -0.00408 2.14426 D73 -2.03745 0.00086 -0.00279 0.01501 0.01224 -2.02521 D74 0.05976 0.00037 -0.00448 0.00786 0.00343 0.06319 D75 -2.13978 0.00061 0.00687 -0.00381 0.00303 -2.13675 D76 2.04645 -0.00072 0.00582 -0.01841 -0.01264 2.03380 D77 -0.05138 -0.00020 0.00613 -0.01084 -0.00482 -0.05619 D78 0.03171 -0.00014 0.00260 -0.00786 -0.00549 0.02622 D79 -1.79223 -0.00137 -0.02938 -0.01291 -0.04157 -1.83380 D80 2.03409 -0.00064 0.01899 -0.01088 0.00773 2.04182 D81 1.77799 0.00213 0.02341 0.01521 0.03773 1.81572 D82 -0.04596 0.00090 -0.00857 0.01017 0.00165 -0.04431 D83 -2.50282 0.00163 0.03980 0.01220 0.05095 -2.45187 D84 -1.98865 0.00077 -0.01379 -0.00185 -0.01557 -2.00422 D85 2.47058 -0.00046 -0.04577 -0.00690 -0.05165 2.41894 D86 0.01373 0.00027 0.00260 -0.00486 -0.00235 0.01138 D87 -2.27347 -0.00064 -0.01037 -0.00902 -0.01833 -2.29180 D88 -1.24270 -0.00080 -0.03240 -0.02128 -0.05171 -1.29441 D89 1.52878 0.00055 0.03080 0.00816 0.03880 1.56758 D90 2.55955 0.00039 0.00878 -0.00411 0.00542 2.56497 D91 -2.00191 0.00130 -0.00971 0.01451 0.00475 -1.99716 D92 0.02359 -0.00003 -0.00545 0.00977 0.00446 0.02806 D93 2.61479 -0.00145 -0.04890 -0.00520 -0.05477 2.56002 D94 1.95465 0.00081 0.00686 -0.00112 0.00534 1.95998 D95 -0.04541 -0.00040 0.00132 -0.00212 -0.00079 -0.04620 D96 -2.57779 0.00052 0.05467 -0.00267 0.05218 -2.52560 Item Value Threshold Converged? Maximum Force 0.003007 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.066045 0.001800 NO RMS Displacement 0.013787 0.001200 NO Predicted change in Energy=-4.375335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046873 -1.355641 0.326385 2 6 0 0.756549 -0.704526 1.539290 3 6 0 0.757031 0.686724 1.549566 4 6 0 1.034259 1.352999 0.341603 5 1 0 0.930768 -2.437427 0.280922 6 1 0 0.339420 -1.262288 2.374594 7 1 0 0.336723 1.231846 2.391548 8 1 0 0.904205 2.433623 0.300773 9 6 0 2.118012 -0.770607 -0.576659 10 1 0 2.016960 -1.170586 -1.594063 11 1 0 3.097647 -1.114242 -0.217597 12 6 0 2.095356 0.788749 -0.585717 13 1 0 1.954021 1.174790 -1.606171 14 1 0 3.075103 1.165668 -0.262559 15 6 0 -2.549083 -0.025855 0.173339 16 6 0 -0.684686 0.720732 -0.877188 17 6 0 -0.675021 -0.691788 -0.918517 18 1 0 -3.559915 -0.013483 -0.262786 19 1 0 -0.350006 1.358786 -1.684611 20 1 0 -0.364489 -1.261370 -1.787973 21 1 0 -2.612551 -0.061657 1.268366 22 8 0 -1.835146 -1.155597 -0.308956 23 8 0 -1.839035 1.137740 -0.231216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406903 0.000000 3 C 2.398215 1.391288 0.000000 4 C 2.708712 2.396870 1.407108 0.000000 5 H 1.088949 2.148672 3.376383 3.792325 0.000000 6 H 2.168955 1.087579 2.157247 3.384609 2.472672 7 H 3.385897 2.156880 1.087543 2.168757 4.274482 8 H 3.792035 3.376937 2.152394 1.089187 4.871163 9 C 1.518253 2.516980 2.914947 2.554884 2.218847 10 H 2.159499 3.409362 3.862567 3.328812 2.510033 11 H 2.135384 2.955547 3.441632 3.264591 2.587413 12 C 2.555319 2.921973 2.522094 1.517969 3.537731 13 H 3.310706 3.854827 3.410230 2.161376 4.201938 14 H 3.289007 3.481376 2.981047 2.136621 4.227983 15 C 3.837011 3.640551 3.651323 3.843161 4.235164 16 C 2.959428 3.154026 2.822913 2.199997 3.731606 17 C 2.226073 2.844357 3.168990 2.947998 2.657907 18 H 4.834357 4.728305 4.734018 4.831044 5.131993 19 H 3.655611 3.984377 3.483834 2.453929 4.462616 20 H 2.543883 3.554923 4.023934 3.650550 2.709451 21 H 3.994134 3.440568 3.463124 4.019871 4.378863 22 O 2.957991 3.215021 3.683427 3.866493 3.105049 23 O 3.854392 3.642209 3.180276 2.937733 4.551474 6 7 8 9 10 6 H 0.000000 7 H 2.494193 0.000000 8 H 4.275450 2.477427 0.000000 9 C 3.480665 3.999132 3.536991 0.000000 10 H 4.309616 4.947724 4.221249 1.097864 0.000000 11 H 3.788033 4.464803 4.203241 1.098496 1.750919 12 C 4.006683 3.486148 2.215923 1.559547 2.204972 13 H 4.938904 4.312849 2.514599 2.207116 2.346252 14 H 4.509269 3.814104 2.576402 2.182623 2.889749 15 C 3.836371 3.850992 4.241517 4.785282 5.028207 16 C 3.944015 3.462535 2.616517 3.188970 3.374891 17 C 3.492727 3.959864 3.707939 2.814980 2.816447 18 H 4.870329 4.876486 5.121942 5.736776 5.849164 19 H 4.880829 4.135551 2.582648 3.442817 3.465321 20 H 4.221665 4.916932 4.430058 2.805520 2.391055 21 H 3.373335 3.410704 4.419302 5.126885 5.554781 22 O 3.455657 4.208280 4.556129 3.980872 4.060843 23 O 4.158852 3.409057 3.080209 4.406738 4.696213 11 12 13 14 15 11 H 0.000000 12 C 2.182080 0.000000 13 H 2.911303 1.100150 0.000000 14 H 2.280464 1.098363 1.749914 0.000000 15 C 5.763937 4.776040 4.988601 5.765518 0.000000 16 C 4.255377 2.796108 2.774952 3.835590 2.266489 17 C 3.860412 3.158755 3.296793 4.236018 2.268859 18 H 6.748099 5.721010 5.798289 6.738980 1.100972 19 H 4.489355 2.740859 2.312692 3.713609 3.194550 20 H 3.804486 3.420416 3.367999 4.477521 3.185230 21 H 5.993528 5.130809 5.535823 6.016599 1.097450 22 O 4.933812 4.393851 4.633709 5.431479 1.420785 23 O 5.426088 3.965716 4.034742 4.914317 1.421895 16 17 18 19 20 16 C 0.000000 17 C 1.413158 0.000000 18 H 3.030429 3.035242 0.000000 19 H 1.082153 2.213005 3.769380 0.000000 20 H 2.204719 1.084808 3.754219 2.622234 0.000000 21 H 2.988678 2.988904 1.801179 3.982066 3.979234 22 O 2.273116 1.390171 2.069150 3.228032 2.088423 23 O 1.386974 2.274749 2.070685 2.092469 3.217687 21 22 23 21 H 0.000000 22 O 2.070992 0.000000 23 O 2.070176 2.294658 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061210 -1.352778 0.284994 2 6 0 0.848635 -0.671721 1.497574 3 6 0 0.855863 0.719361 1.474745 4 6 0 1.061460 1.355502 0.236598 5 1 0 0.937781 -2.434637 0.272432 6 1 0 0.481039 -1.207299 2.369845 7 1 0 0.490351 1.286520 2.327670 8 1 0 0.933901 2.435612 0.178137 9 6 0 2.077549 -0.795346 -0.695523 10 1 0 1.912572 -1.218470 -1.695051 11 1 0 3.075829 -1.136186 -0.388995 12 6 0 2.061237 0.763475 -0.740224 13 1 0 1.859321 1.126305 -1.759005 14 1 0 3.060595 1.142135 -0.486648 15 6 0 -2.531485 -0.005957 0.320645 16 6 0 -0.731716 0.704889 -0.859398 17 6 0 -0.730812 -0.708244 -0.867670 18 1 0 -3.567082 0.002094 -0.053002 19 1 0 -0.444350 1.321872 -1.700713 20 1 0 -0.476660 -1.299859 -1.740715 21 1 0 -2.527876 -0.015705 1.418046 22 8 0 -1.853424 -1.150848 -0.177440 23 8 0 -1.842458 1.143665 -0.154116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9387013 0.9972704 0.9314293 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7358198657 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.18D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005829 -0.002382 -0.000850 Ang= -0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492548763 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0096 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 -0.011039964 0.004183374 -0.007568744 2 6 -0.000561881 -0.000157764 -0.000878250 3 6 -0.001090641 -0.000159073 -0.000993369 4 6 -0.011492460 -0.003820326 -0.007534237 5 1 -0.000096531 0.000034982 -0.000281781 6 1 0.000075354 0.000020354 0.000039239 7 1 0.000293307 0.000052654 0.000080199 8 1 0.000453533 0.000023860 0.000768523 9 6 0.000018530 0.000737907 0.000086303 10 1 -0.000014005 -0.000094352 0.000036172 11 1 -0.000069408 -0.000135522 -0.000077512 12 6 0.000608612 -0.000689301 -0.000329824 13 1 -0.000192647 -0.000220166 0.001023136 14 1 -0.000056683 0.000062909 -0.000061752 15 6 -0.000308662 -0.000138823 0.000583218 16 6 0.014040877 0.003030868 0.009163018 17 6 0.011286989 -0.002702514 0.007440513 18 1 0.000491193 0.000091037 0.000080655 19 1 -0.002426306 0.000228137 -0.002290464 20 1 0.000210918 -0.000583957 0.000701447 21 1 0.000267040 0.000010070 -0.000300425 22 8 0.000064244 -0.000714454 0.000233167 23 8 -0.000461412 0.000940100 0.000080769 ------------------------------------------------------------------- Cartesian Forces: Max 0.014040877 RMS 0.003615702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014931773 RMS 0.001481485 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -5.50D-04 DEPred=-4.38D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 1.4270D+00 8.0024D-01 Trust test= 1.26D+00 RLast= 2.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00711 0.00738 0.01163 0.01500 0.02000 Eigenvalues --- 0.02149 0.02437 0.02710 0.03212 0.03562 Eigenvalues --- 0.03664 0.03697 0.04096 0.04291 0.04717 Eigenvalues --- 0.05070 0.05346 0.05892 0.06074 0.06419 Eigenvalues --- 0.07010 0.07167 0.07308 0.07774 0.08369 Eigenvalues --- 0.09083 0.09757 0.09956 0.10120 0.11208 Eigenvalues --- 0.11667 0.11807 0.12088 0.13860 0.15310 Eigenvalues --- 0.15602 0.17819 0.18870 0.24021 0.25707 Eigenvalues --- 0.29364 0.29921 0.30488 0.31302 0.31678 Eigenvalues --- 0.32386 0.32568 0.33078 0.33972 0.34749 Eigenvalues --- 0.34866 0.35241 0.35262 0.35396 0.36544 Eigenvalues --- 0.37161 0.41510 0.42614 0.44839 0.45870 Eigenvalues --- 0.479011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.13694226D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64844 -1.04787 0.39943 Iteration 1 RMS(Cart)= 0.00991499 RMS(Int)= 0.00014968 Iteration 2 RMS(Cart)= 0.00011530 RMS(Int)= 0.00011302 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011302 Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65866 -0.00090 0.00021 -0.00004 0.00011 2.65877 R2 2.05781 -0.00001 -0.00001 -0.00004 -0.00005 2.05776 R3 2.86908 -0.00033 -0.00061 0.00028 -0.00031 2.86877 R4 4.20667 -0.01493 0.00000 0.00000 -0.00001 4.20666 R5 2.62915 -0.00074 -0.00174 0.00047 -0.00130 2.62785 R6 2.05523 -0.00001 -0.00034 0.00022 -0.00012 2.05511 R7 2.65905 -0.00105 0.00095 0.00022 0.00119 2.66024 R8 2.05516 -0.00002 -0.00021 0.00010 -0.00011 2.05505 R9 2.05826 0.00051 -0.00017 0.00020 -0.00009 2.05818 R10 2.86855 0.00051 -0.00033 0.00115 0.00075 2.86929 R11 4.15739 -0.00957 0.00000 0.00000 0.00001 4.15741 R12 4.63725 -0.00275 0.03227 0.02171 0.05397 4.69123 R13 4.88050 -0.00110 0.04893 0.03168 0.08064 4.96114 R14 2.07466 0.00000 -0.00006 0.00026 0.00020 2.07486 R15 2.07586 -0.00004 0.00088 -0.00005 0.00083 2.07668 R16 2.94712 -0.00078 -0.00251 -0.00018 -0.00271 2.94441 R17 2.07898 -0.00077 -0.00041 -0.00066 -0.00111 2.07788 R18 2.07561 -0.00005 0.00085 -0.00004 0.00082 2.07642 R19 4.37035 -0.00059 0.01392 0.01464 0.02860 4.39895 R20 2.08054 -0.00048 -0.00220 -0.00005 -0.00225 2.07829 R21 2.07388 -0.00032 -0.00203 0.00059 -0.00144 2.07244 R22 2.68489 0.00046 0.00345 -0.00104 0.00248 2.68737 R23 2.68699 0.00034 0.00485 -0.00211 0.00283 2.68982 R24 2.67048 0.00037 0.00363 0.00143 0.00501 2.67549 R25 2.04497 0.00146 0.00192 0.00079 0.00274 2.04771 R26 2.62100 0.00028 0.00122 -0.00024 0.00096 2.62196 R27 2.04999 -0.00019 0.00051 -0.00041 0.00010 2.05009 R28 2.62704 0.00014 0.00289 -0.00213 0.00072 2.62777 A1 2.06434 -0.00014 0.00087 0.00064 0.00161 2.06595 A2 2.07148 0.00045 0.00059 0.00010 0.00077 2.07226 A3 1.75635 -0.00095 -0.00458 -0.00373 -0.00831 1.74804 A4 2.01882 -0.00018 -0.00120 0.00039 -0.00073 2.01809 A5 1.76240 0.00019 0.00270 -0.00068 0.00203 1.76443 A6 1.66913 0.00057 0.00103 0.00238 0.00335 1.67248 A7 2.05905 0.00003 0.00029 0.00011 0.00038 2.05943 A8 2.09894 0.00005 0.00208 -0.00099 0.00107 2.10001 A9 2.10284 -0.00008 -0.00007 0.00087 0.00076 2.10360 A10 2.05694 -0.00020 0.00131 0.00092 0.00225 2.05919 A11 2.10228 0.00016 -0.00035 0.00130 0.00084 2.10312 A12 2.09837 0.00007 0.00183 -0.00157 0.00014 2.09850 A13 2.06967 -0.00028 -0.00136 -0.00169 -0.00289 2.06679 A14 2.07847 0.00025 0.00034 -0.00067 -0.00031 2.07817 A15 1.75745 -0.00094 -0.00180 -0.00186 -0.00364 1.75380 A16 2.21282 -0.00032 -0.00470 -0.00387 -0.00857 2.20426 A17 2.01458 -0.00017 -0.00115 0.00109 -0.00003 2.01455 A18 1.74271 0.00111 0.00708 0.00366 0.01075 1.75346 A19 1.67188 0.00028 -0.00139 0.00088 -0.00057 1.67132 A20 1.46136 0.00004 -0.00178 0.00100 -0.00080 1.46056 A21 1.92397 0.00010 0.00045 -0.00132 -0.00087 1.92310 A22 1.89042 -0.00002 -0.00122 -0.00038 -0.00159 1.88883 A23 1.95896 -0.00031 0.00116 0.00055 0.00170 1.96066 A24 1.84526 -0.00009 -0.00039 -0.00040 -0.00079 1.84446 A25 1.93645 0.00000 -0.00058 0.00057 0.00000 1.93645 A26 1.90460 0.00034 0.00045 0.00092 0.00139 1.90599 A27 1.95873 -0.00019 0.00085 0.00045 0.00131 1.96004 A28 1.92453 0.00022 0.00015 -0.00270 -0.00261 1.92193 A29 1.89256 0.00012 -0.00012 0.00058 0.00046 1.89302 A30 1.93704 -0.00031 -0.00075 0.00029 -0.00042 1.93662 A31 1.90546 0.00022 0.00076 0.00057 0.00132 1.90678 A32 1.84116 -0.00003 -0.00097 0.00088 -0.00008 1.84108 A33 1.75928 -0.00057 0.00562 0.00471 0.01033 1.76960 A34 1.92040 0.00019 0.00912 -0.00321 0.00592 1.92632 A35 1.91327 -0.00019 -0.00154 0.00008 -0.00145 1.91182 A36 1.91408 -0.00040 -0.00117 -0.00219 -0.00336 1.91072 A37 1.91966 -0.00008 -0.00152 0.00057 -0.00099 1.91867 A38 1.91715 -0.00002 -0.00143 -0.00045 -0.00192 1.91523 A39 1.87884 0.00050 -0.00372 0.00536 0.00165 1.88049 A40 1.87352 -0.00107 -0.00142 -0.00034 -0.00180 1.87172 A41 1.88164 -0.00089 -0.00026 -0.00367 -0.00384 1.87780 A42 2.17173 -0.00059 -0.00706 -0.00350 -0.01068 2.16105 A43 1.89636 0.00062 -0.00106 0.00137 0.00028 1.89663 A44 2.01267 -0.00077 -0.00330 -0.00362 -0.00649 2.00618 A45 1.86191 0.00226 0.00125 0.00082 0.00206 1.86397 A46 1.64107 -0.00062 0.00654 -0.00174 0.00454 1.64562 A47 1.87633 -0.00167 0.00006 -0.00385 -0.00371 1.87262 A48 2.15342 -0.00009 -0.00299 0.00308 0.00038 2.15380 A49 1.89120 -0.00025 -0.00058 0.00078 0.00030 1.89150 A50 1.99890 0.00026 -0.00353 -0.00064 -0.00320 1.99569 A51 0.93951 0.00045 -0.00553 -0.00499 -0.01049 0.92903 A52 1.07382 0.00047 -0.00791 -0.00604 -0.01391 1.05991 A53 1.39184 -0.00296 -0.01663 -0.01147 -0.02812 1.36373 A54 1.80894 -0.00261 -0.01296 -0.00937 -0.02233 1.78661 A55 1.87853 -0.00017 0.00221 -0.00360 -0.00154 1.87699 A56 1.87767 -0.00073 0.00281 -0.00456 -0.00185 1.87582 D1 -3.01478 0.00033 -0.00344 0.00116 -0.00234 -3.01712 D2 -0.09765 0.00031 0.00776 0.00123 0.00897 -0.08868 D3 0.67190 0.00014 -0.00417 -0.00116 -0.00534 0.66657 D4 -2.69415 0.00012 0.00703 -0.00110 0.00598 -2.68817 D5 -1.11721 -0.00009 -0.00277 -0.00177 -0.00454 -1.12175 D6 1.79993 -0.00012 0.00843 -0.00170 0.00677 1.80670 D7 -2.82621 0.00020 0.00183 0.00135 0.00317 -2.82305 D8 1.44581 0.00026 0.00273 0.00275 0.00547 1.45128 D9 -0.65808 0.00005 0.00225 0.00150 0.00374 -0.65434 D10 0.84664 0.00001 0.00055 -0.00100 -0.00045 0.84619 D11 -1.16452 0.00007 0.00146 0.00041 0.00185 -1.16267 D12 3.01478 -0.00015 0.00097 -0.00084 0.00012 3.01490 D13 -0.98690 -0.00047 -0.00280 -0.00157 -0.00434 -0.99124 D14 -2.99806 -0.00040 -0.00189 -0.00016 -0.00204 -3.00010 D15 1.18124 -0.00062 -0.00237 -0.00141 -0.00377 1.17747 D16 0.95713 0.00048 0.00554 0.00497 0.01054 0.96767 D17 -3.11563 0.00082 0.00565 0.00784 0.01356 -3.10208 D18 -1.06843 0.00046 0.00550 0.00554 0.01098 -1.05746 D19 3.08349 0.00007 0.00596 0.00414 0.01010 3.09359 D20 -0.98927 0.00041 0.00607 0.00701 0.01312 -0.97616 D21 1.05792 0.00004 0.00592 0.00471 0.01054 1.06846 D22 -1.14804 0.00007 0.00564 0.00505 0.01069 -1.13735 D23 1.06238 0.00041 0.00574 0.00792 0.01371 1.07609 D24 3.10958 0.00005 0.00560 0.00562 0.01113 3.12071 D25 0.01149 0.00001 0.00093 -0.00016 0.00080 0.01229 D26 2.91251 0.00014 0.01360 0.00261 0.01623 2.92875 D27 -2.90512 0.00002 -0.01064 0.00002 -0.01058 -2.91570 D28 -0.00410 0.00014 0.00204 0.00279 0.00486 0.00076 D29 2.99678 0.00046 0.00805 0.00372 0.01183 3.00861 D30 -0.67517 -0.00001 0.00390 0.00146 0.00534 -0.66984 D31 1.12008 -0.00017 0.00121 0.00115 0.00234 1.12242 D32 1.15854 0.00004 -0.00212 -0.00071 -0.00272 1.15582 D33 0.09520 0.00032 -0.00425 0.00055 -0.00367 0.09153 D34 2.70643 -0.00014 -0.00839 -0.00172 -0.01016 2.69627 D35 -1.78150 -0.00031 -0.01109 -0.00203 -0.01316 -1.79466 D36 -1.74304 -0.00010 -0.01442 -0.00388 -0.01821 -1.76126 D37 0.61767 0.00010 -0.00526 -0.00104 -0.00628 0.61139 D38 2.78683 -0.00028 -0.00551 -0.00235 -0.00783 2.77900 D39 -1.48858 -0.00013 -0.00666 -0.00242 -0.00907 -1.49765 D40 -3.03811 -0.00039 -0.00939 -0.00403 -0.01343 -3.05154 D41 -0.86896 -0.00076 -0.00964 -0.00534 -0.01497 -0.88393 D42 1.13882 -0.00062 -0.01079 -0.00542 -0.01622 1.12260 D43 -1.22638 0.00097 -0.00236 0.00079 -0.00159 -1.22797 D44 0.94278 0.00060 -0.00261 -0.00052 -0.00313 0.93964 D45 2.95055 0.00074 -0.00376 -0.00059 -0.00438 2.94618 D46 -1.63242 0.00037 0.00131 0.00313 0.00445 -1.62797 D47 0.53674 0.00000 0.00106 0.00182 0.00290 0.53964 D48 2.54452 0.00014 -0.00009 0.00175 0.00166 2.54617 D49 -1.00584 -0.00008 0.00413 0.00357 0.00772 -0.99811 D50 1.03428 -0.00037 0.00205 0.00311 0.00516 1.03944 D51 -3.13167 0.00015 0.00367 0.00477 0.00844 -3.12323 D52 -1.09155 -0.00013 0.00159 0.00431 0.00588 -1.08567 D53 1.10764 0.00004 0.00370 0.00268 0.00641 1.11405 D54 -3.13543 -0.00025 0.00162 0.00223 0.00385 -3.13158 D55 -2.41421 -0.00006 0.00195 0.00017 0.00193 -2.41228 D56 -0.28656 0.00019 -0.00072 -0.00119 -0.00193 -0.28849 D57 0.02911 -0.00010 0.00182 -0.00062 0.00120 0.03030 D58 -2.13309 -0.00002 0.00156 0.00236 0.00395 -2.12914 D59 2.12789 0.00007 0.00272 0.00079 0.00351 2.13140 D60 2.19030 -0.00019 0.00282 -0.00151 0.00130 2.19160 D61 0.02810 -0.00012 0.00257 0.00147 0.00406 0.03216 D62 -1.99411 -0.00003 0.00372 -0.00010 0.00362 -1.99049 D63 -2.06656 -0.00011 0.00229 -0.00111 0.00117 -2.06539 D64 2.05443 -0.00003 0.00204 0.00187 0.00392 2.05835 D65 0.03222 0.00006 0.00319 0.00029 0.00348 0.03570 D66 -0.58121 0.00037 -0.00425 -0.00355 -0.00785 -0.58907 D67 1.60037 0.00007 -0.00359 -0.00472 -0.00835 1.59202 D68 -2.62120 0.00014 -0.00364 -0.00338 -0.00705 -2.62825 D69 0.40570 -0.00009 0.00146 0.00248 0.00399 0.40970 D70 0.89505 0.00007 -0.00076 0.00127 0.00057 0.89563 D71 -0.32878 0.00176 0.01473 0.01184 0.02635 -0.30243 D72 2.14426 0.00013 -0.00004 0.00923 0.00919 2.15346 D73 -2.02521 0.00019 0.00932 0.00567 0.01497 -2.01024 D74 0.06319 0.00042 0.00445 0.00867 0.01308 0.07627 D75 -2.13675 -0.00013 -0.00145 -0.01329 -0.01474 -2.15149 D76 2.03380 -0.00010 -0.01109 -0.00765 -0.01871 2.01509 D77 -0.05619 -0.00029 -0.00617 -0.01128 -0.01741 -0.07360 D78 0.02622 -0.00021 -0.00485 -0.00442 -0.00929 0.01693 D79 -1.83380 -0.00112 -0.01236 -0.00436 -0.01701 -1.85082 D80 2.04182 -0.00112 -0.00442 -0.00809 -0.01240 2.02942 D81 1.81572 0.00237 0.01284 0.00882 0.02177 1.83749 D82 -0.04431 0.00146 0.00533 0.00889 0.01405 -0.03025 D83 -2.45187 0.00146 0.01327 0.00515 0.01866 -2.43321 D84 -2.00422 0.00108 -0.00325 -0.00064 -0.00398 -2.00820 D85 2.41894 0.00018 -0.01075 -0.00058 -0.01170 2.40724 D86 0.01138 0.00018 -0.00282 -0.00431 -0.00709 0.00429 D87 -2.29180 -0.00088 -0.00674 -0.00648 -0.01360 -2.30540 D88 -1.29441 -0.00060 -0.01744 -0.01425 -0.03163 -1.32603 D89 1.56758 0.00001 0.00986 0.00188 0.01146 1.57903 D90 2.56497 0.00029 -0.00085 -0.00590 -0.00657 2.55840 D91 -1.99716 0.00148 0.00790 0.01118 0.01908 -1.97808 D92 0.02806 0.00007 0.00560 0.00954 0.01507 0.04313 D93 2.56002 -0.00107 -0.01122 0.00086 -0.01027 2.54975 D94 1.95998 0.00131 0.00005 -0.00325 -0.00315 1.95683 D95 -0.04620 -0.00035 -0.00117 -0.00263 -0.00380 -0.05000 D96 -2.52560 -0.00021 0.00668 -0.00766 -0.00116 -2.52677 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.057455 0.001800 NO RMS Displacement 0.009931 0.001200 NO Predicted change in Energy=-1.007798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047730 -1.358403 0.322528 2 6 0 0.744626 -0.709004 1.533290 3 6 0 0.742656 0.681539 1.545521 4 6 0 1.029257 1.353082 0.341934 5 1 0 0.936456 -2.440527 0.273813 6 1 0 0.330118 -1.269361 2.368080 7 1 0 0.327114 1.225478 2.390556 8 1 0 0.906991 2.434871 0.310160 9 6 0 2.121432 -0.767733 -0.573498 10 1 0 2.026862 -1.167009 -1.591916 11 1 0 3.099873 -1.111035 -0.209559 12 6 0 2.095247 0.790142 -0.581207 13 1 0 1.954530 1.176121 -1.601138 14 1 0 3.073436 1.170524 -0.255924 15 6 0 -2.539603 -0.019500 0.181668 16 6 0 -0.682850 0.721149 -0.886631 17 6 0 -0.674969 -0.694220 -0.921078 18 1 0 -3.554984 -0.010713 -0.240758 19 1 0 -0.364397 1.346308 -1.712439 20 1 0 -0.373637 -1.268820 -1.790535 21 1 0 -2.582147 -0.045460 1.277224 22 8 0 -1.832600 -1.154201 -0.303059 23 8 0 -1.838147 1.143364 -0.244661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406960 0.000000 3 C 2.397946 1.390598 0.000000 4 C 2.711618 2.398446 1.407740 0.000000 5 H 1.088921 2.149711 3.376699 3.795356 0.000000 6 H 2.169603 1.087516 2.157035 3.386927 2.474921 7 H 3.387103 2.156720 1.087487 2.169364 4.276855 8 H 3.795905 3.377330 2.151115 1.089140 4.875623 9 C 1.518087 2.517459 2.914044 2.555136 2.218185 10 H 2.158802 3.408931 3.861324 3.329542 2.508341 11 H 2.134385 2.957421 3.442397 3.265497 2.584874 12 C 2.555440 2.922792 2.522750 1.518363 3.537100 13 H 3.308563 3.852558 3.408036 2.159392 4.199055 14 H 3.291438 3.486728 2.986109 2.137623 4.229302 15 C 3.831640 3.617797 3.622813 3.827065 4.237080 16 C 2.963362 3.152625 2.819397 2.200005 3.736975 17 C 2.226071 2.835382 3.160140 2.948055 2.659707 18 H 4.828927 4.703350 4.705286 4.818166 5.132427 19 H 3.667513 3.998624 3.504538 2.482491 4.469623 20 H 2.548205 3.551299 4.022348 3.659222 2.711231 21 H 3.976339 3.401952 3.413917 3.984084 4.373070 22 O 2.954549 3.195696 3.663214 3.859107 3.107264 23 O 3.861196 3.641853 3.174678 2.934294 4.561964 6 7 8 9 10 6 H 0.000000 7 H 2.494942 0.000000 8 H 4.276582 2.475265 0.000000 9 C 3.480419 3.997259 3.537286 0.000000 10 H 4.309406 4.947041 4.224399 1.097971 0.000000 11 H 3.786929 4.461847 4.201463 1.098934 1.750828 12 C 4.006935 3.485281 2.216218 1.558114 2.203780 13 H 4.936982 4.310979 2.516913 2.205101 2.344265 14 H 4.512675 3.814336 2.571480 2.182660 2.888642 15 C 3.818095 3.827169 4.233139 4.780729 5.031399 16 C 3.947325 3.466169 2.626166 3.190427 3.377145 17 C 3.487054 3.956808 3.716148 2.818878 2.823728 18 H 4.846055 4.850017 5.117970 5.736330 5.858297 19 H 4.896397 4.162614 2.625320 3.456255 3.471225 20 H 4.217743 4.918750 4.446377 2.820929 2.410853 21 H 3.342033 3.364312 4.388775 5.105928 5.543716 22 O 3.438837 4.193185 4.556626 3.982067 4.069000 23 O 4.165217 3.411666 3.084089 4.408934 4.700129 11 12 13 14 15 11 H 0.000000 12 C 2.182170 0.000000 13 H 2.911939 1.099564 0.000000 14 H 2.282183 1.098796 1.749738 0.000000 15 C 5.757447 4.766481 4.980475 5.754464 0.000000 16 C 4.257267 2.795688 2.770071 3.835286 2.266573 17 C 3.863862 3.161161 3.297714 4.239132 2.268955 18 H 6.745280 5.716851 5.797753 6.732867 1.099781 19 H 4.505369 2.763848 2.327825 3.737784 3.191331 20 H 3.819641 3.434704 3.381416 4.493078 3.184618 21 H 5.969198 5.101961 5.509869 5.984545 1.096688 22 O 4.933548 4.391562 4.632252 5.429158 1.422097 23 O 5.428406 3.963537 4.028089 4.911672 1.423394 16 17 18 19 20 16 C 0.000000 17 C 1.415810 0.000000 18 H 3.033467 3.037186 0.000000 19 H 1.083603 2.210534 3.766589 0.000000 20 H 2.207404 1.084861 3.755743 2.616310 0.000000 21 H 2.979477 2.981735 1.803299 3.974105 3.973068 22 O 2.275833 1.390553 2.068345 3.224052 2.086695 23 O 1.387481 2.277551 2.068680 2.089856 3.217631 21 22 23 21 H 0.000000 22 O 2.070850 0.000000 23 O 2.069534 2.298314 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065697 -1.356813 0.266056 2 6 0 0.837145 -0.693705 1.485724 3 6 0 0.838519 0.696889 1.482955 4 6 0 1.053501 1.354763 0.257102 5 1 0 0.949669 -2.439113 0.235865 6 1 0 0.472524 -1.244032 2.349948 7 1 0 0.475549 1.250904 2.345480 8 1 0 0.931573 2.436454 0.220992 9 6 0 2.084694 -0.778494 -0.699232 10 1 0 1.928323 -1.188428 -1.705732 11 1 0 3.082600 -1.120340 -0.391044 12 6 0 2.061011 0.779269 -0.722264 13 1 0 1.859955 1.154644 -1.736026 14 1 0 3.057697 1.160649 -0.460501 15 6 0 -2.521102 -0.010455 0.326501 16 6 0 -0.730547 0.714012 -0.859423 17 6 0 -0.727402 -0.701660 -0.878916 18 1 0 -3.560023 -0.003637 -0.034215 19 1 0 -0.461145 1.329474 -1.709613 20 1 0 -0.479962 -1.286309 -1.758621 21 1 0 -2.497756 -0.024558 1.422850 22 8 0 -1.846645 -1.152067 -0.187491 23 8 0 -1.844368 1.145999 -0.153808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9370556 1.0001379 0.9334658 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8797504058 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.17D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006264 0.001056 -0.001120 Ang= -0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492740843 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0096 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 -0.012067723 0.004707732 -0.008464464 2 6 0.000104880 0.000060529 -0.000336140 3 6 -0.000212788 -0.000101165 -0.000325442 4 6 -0.012043440 -0.004525288 -0.008359301 5 1 -0.000157384 0.000047642 -0.000144994 6 1 -0.000143139 0.000000073 -0.000043854 7 1 -0.000089832 0.000031787 -0.000043277 8 1 0.000126462 -0.000022858 0.000347059 9 6 0.000332470 0.000102191 0.000069726 10 1 -0.000022809 -0.000056849 0.000092986 11 1 -0.000177293 0.000037738 -0.000165551 12 6 0.000819639 0.000003890 -0.000171697 13 1 -0.000057436 -0.000126799 0.000704050 14 1 -0.000231353 -0.000104851 -0.000045348 15 6 0.000493119 0.000212762 0.000030555 16 6 0.014000915 0.002664572 0.008565695 17 6 0.011216343 -0.002603992 0.008010432 18 1 -0.000135358 -0.000040993 0.000344835 19 1 -0.001466581 0.000161765 -0.001078649 20 1 0.000460518 -0.000329282 0.000591351 21 1 -0.000230206 -0.000132506 0.000013699 22 8 0.000078687 0.000600236 0.000216030 23 8 -0.000597691 -0.000586334 0.000192297 ------------------------------------------------------------------- Cartesian Forces: Max 0.014000915 RMS 0.003721736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015209163 RMS 0.001491459 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.92D-04 DEPred=-1.01D-04 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 1.4270D+00 4.5188D-01 Trust test= 1.91D+00 RLast= 1.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00512 0.00722 0.01173 0.01519 0.01999 Eigenvalues --- 0.02145 0.02474 0.02705 0.03068 0.03256 Eigenvalues --- 0.03635 0.03697 0.03861 0.04222 0.04476 Eigenvalues --- 0.05081 0.05284 0.05991 0.06103 0.06271 Eigenvalues --- 0.06982 0.07185 0.07289 0.07839 0.08385 Eigenvalues --- 0.09071 0.09884 0.09970 0.10106 0.10948 Eigenvalues --- 0.11687 0.11840 0.12129 0.13735 0.15366 Eigenvalues --- 0.15656 0.17809 0.18995 0.24396 0.25872 Eigenvalues --- 0.29319 0.29884 0.30484 0.31187 0.31609 Eigenvalues --- 0.32386 0.32632 0.33093 0.33970 0.34814 Eigenvalues --- 0.34985 0.35244 0.35262 0.35437 0.36543 Eigenvalues --- 0.37162 0.41497 0.42697 0.44866 0.47594 Eigenvalues --- 0.485111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.65116674D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67117 -0.55151 -0.38207 0.26241 Iteration 1 RMS(Cart)= 0.01298670 RMS(Int)= 0.00017092 Iteration 2 RMS(Cart)= 0.00015707 RMS(Int)= 0.00012515 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012515 Iteration 1 RMS(Cart)= 0.00001380 RMS(Int)= 0.00001336 Iteration 2 RMS(Cart)= 0.00000804 RMS(Int)= 0.00001489 Iteration 3 RMS(Cart)= 0.00000468 RMS(Int)= 0.00001693 Iteration 4 RMS(Cart)= 0.00000272 RMS(Int)= 0.00001837 Iteration 5 RMS(Cart)= 0.00000158 RMS(Int)= 0.00001928 Iteration 6 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65877 -0.00064 -0.00194 0.00089 -0.00112 2.65765 R2 2.05776 -0.00003 -0.00006 -0.00007 -0.00012 2.05764 R3 2.86877 -0.00017 -0.00036 0.00058 0.00020 2.86897 R4 4.20666 -0.01521 0.00000 0.00000 0.00000 4.20666 R5 2.62785 -0.00107 -0.00017 -0.00076 -0.00097 2.62688 R6 2.05511 0.00002 -0.00016 0.00017 0.00001 2.05512 R7 2.66024 -0.00087 -0.00114 0.00090 -0.00020 2.66004 R8 2.05505 0.00002 -0.00016 0.00018 0.00002 2.05507 R9 2.05818 0.00061 0.00001 -0.00003 -0.00011 2.05807 R10 2.86929 0.00051 0.00051 0.00056 0.00104 2.87033 R11 4.15741 -0.00955 0.00001 0.00000 0.00000 4.15741 R12 4.69123 -0.00320 0.03040 0.01577 0.04610 4.73732 R13 4.96114 -0.00146 0.04395 0.02034 0.06420 5.02534 R14 2.07486 -0.00006 -0.00003 0.00006 0.00003 2.07490 R15 2.07668 -0.00022 0.00019 -0.00027 -0.00009 2.07660 R16 2.94441 -0.00057 -0.00264 0.00061 -0.00206 2.94235 R17 2.07788 -0.00072 -0.00099 -0.00058 -0.00162 2.07626 R18 2.07642 -0.00026 0.00017 -0.00041 -0.00024 2.07618 R19 4.39895 -0.00077 0.01710 0.01564 0.03275 4.43170 R20 2.07829 -0.00001 -0.00242 0.00141 -0.00101 2.07728 R21 2.07244 0.00003 -0.00185 0.00147 -0.00038 2.07206 R22 2.68737 -0.00015 0.00186 -0.00174 0.00022 2.68759 R23 2.68982 -0.00029 0.00230 -0.00189 0.00049 2.69032 R24 2.67549 -0.00065 -0.00013 -0.00128 -0.00145 2.67405 R25 2.04771 0.00143 0.00159 0.00045 0.00207 2.04978 R26 2.62196 0.00045 0.00184 0.00132 0.00311 2.62507 R27 2.05009 -0.00017 -0.00048 -0.00017 -0.00065 2.04944 R28 2.62777 0.00006 0.00140 -0.00076 0.00061 2.62838 A1 2.06595 -0.00024 0.00222 -0.00094 0.00133 2.06727 A2 2.07226 0.00045 0.00213 -0.00045 0.00177 2.07403 A3 1.74804 -0.00078 -0.00806 -0.00001 -0.00811 1.73993 A4 2.01809 -0.00018 -0.00069 0.00052 -0.00010 2.01799 A5 1.76443 0.00014 -0.00062 -0.00101 -0.00159 1.76285 A6 1.67248 0.00063 0.00154 0.00273 0.00422 1.67670 A7 2.05943 -0.00002 0.00037 -0.00042 -0.00009 2.05934 A8 2.10001 0.00000 0.00120 -0.00098 0.00028 2.10029 A9 2.10360 -0.00003 -0.00032 0.00045 0.00017 2.10377 A10 2.05919 -0.00030 0.00183 -0.00061 0.00124 2.06043 A11 2.10312 0.00017 -0.00011 0.00082 0.00067 2.10379 A12 2.09850 0.00010 0.00064 -0.00096 -0.00040 2.09810 A13 2.06679 -0.00039 -0.00130 -0.00175 -0.00287 2.06392 A14 2.07817 0.00040 0.00115 -0.00061 0.00053 2.07870 A15 1.75380 -0.00085 -0.00475 0.00082 -0.00393 1.74987 A16 2.20426 -0.00024 -0.00788 -0.00075 -0.00854 2.19572 A17 2.01455 -0.00025 -0.00002 0.00037 0.00039 2.01494 A18 1.75346 0.00109 0.00604 0.00088 0.00695 1.76040 A19 1.67132 0.00027 -0.00120 0.00221 0.00102 1.67234 A20 1.46056 -0.00002 -0.00025 0.00182 0.00158 1.46214 A21 1.92310 0.00015 -0.00116 -0.00010 -0.00125 1.92185 A22 1.88883 0.00008 -0.00075 0.00058 -0.00019 1.88864 A23 1.96066 -0.00042 0.00131 -0.00051 0.00078 1.96145 A24 1.84446 -0.00010 -0.00122 0.00019 -0.00104 1.84343 A25 1.93645 -0.00004 0.00020 0.00024 0.00044 1.93689 A26 1.90599 0.00035 0.00149 -0.00035 0.00115 1.90713 A27 1.96004 -0.00037 0.00100 -0.00073 0.00026 1.96030 A28 1.92193 0.00038 -0.00148 -0.00198 -0.00353 1.91840 A29 1.89302 0.00013 0.00020 0.00069 0.00092 1.89394 A30 1.93662 -0.00037 -0.00064 0.00028 -0.00029 1.93633 A31 1.90678 0.00036 0.00134 0.00020 0.00149 1.90828 A32 1.84108 -0.00010 -0.00045 0.00173 0.00128 1.84236 A33 1.76960 -0.00080 0.00577 0.00236 0.00813 1.77773 A34 1.92632 -0.00030 0.00503 -0.00452 0.00051 1.92683 A35 1.91182 0.00005 -0.00100 0.00119 0.00022 1.91204 A36 1.91072 0.00004 -0.00220 0.00236 0.00018 1.91090 A37 1.91867 0.00011 -0.00090 0.00063 -0.00028 1.91839 A38 1.91523 0.00041 -0.00099 0.00298 0.00197 1.91720 A39 1.88049 -0.00030 -0.00008 -0.00257 -0.00268 1.87781 A40 1.87172 -0.00093 -0.00072 0.00018 -0.00069 1.87103 A41 1.87780 -0.00072 -0.00626 -0.00067 -0.00683 1.87098 A42 2.16105 -0.00053 -0.00241 -0.00338 -0.00581 2.15524 A43 1.89663 0.00029 0.00006 -0.00233 -0.00230 1.89433 A44 2.00618 -0.00053 -0.00577 0.00001 -0.00506 2.00112 A45 1.86397 0.00227 0.00178 -0.00040 0.00142 1.86538 A46 1.64562 -0.00071 -0.00383 0.00011 -0.00402 1.64160 A47 1.87262 -0.00145 -0.00620 -0.00083 -0.00698 1.86564 A48 2.15380 -0.00016 0.00609 -0.00096 0.00550 2.15930 A49 1.89150 -0.00043 0.00091 -0.00004 0.00093 1.89243 A50 1.99569 0.00043 -0.00256 0.00179 0.00011 1.99581 A51 0.92903 0.00058 -0.00599 -0.00412 -0.01007 0.91896 A52 1.05991 0.00058 -0.00771 -0.00498 -0.01263 1.04728 A53 1.36373 -0.00274 -0.01501 -0.00860 -0.02363 1.34010 A54 1.78661 -0.00227 -0.01439 -0.00635 -0.02061 1.76600 A55 1.87699 0.00049 -0.00096 0.00184 0.00067 1.87766 A56 1.87582 -0.00008 -0.00085 0.00233 0.00124 1.87706 D1 -3.01712 0.00043 0.00128 0.00139 0.00265 -3.01447 D2 -0.08868 0.00015 0.00802 -0.00349 0.00455 -0.08412 D3 0.66657 0.00043 -0.00611 0.00291 -0.00322 0.66335 D4 -2.68817 0.00015 0.00063 -0.00197 -0.00132 -2.68950 D5 -1.12175 0.00002 -0.00372 -0.00017 -0.00385 -1.12560 D6 1.80670 -0.00026 0.00302 -0.00505 -0.00195 1.80475 D7 -2.82305 0.00003 0.00565 -0.00117 0.00449 -2.81855 D8 1.45128 0.00002 0.00816 -0.00167 0.00650 1.45778 D9 -0.65434 -0.00021 0.00599 -0.00130 0.00471 -0.64963 D10 0.84619 0.00006 -0.00237 0.00074 -0.00163 0.84456 D11 -1.16267 0.00005 0.00014 0.00024 0.00037 -1.16229 D12 3.01490 -0.00018 -0.00203 0.00061 -0.00142 3.01348 D13 -0.99124 -0.00039 -0.00234 0.00033 -0.00203 -0.99327 D14 -3.00010 -0.00040 0.00018 -0.00017 -0.00002 -3.00012 D15 1.17747 -0.00063 -0.00200 0.00020 -0.00181 1.17566 D16 0.96767 0.00047 0.00920 0.00313 0.01233 0.98000 D17 -3.10208 0.00071 0.01500 0.00200 0.01704 -3.08503 D18 -1.05746 0.00055 0.01024 0.00377 0.01396 -1.04349 D19 3.09359 -0.00001 0.00870 0.00178 0.01049 3.10408 D20 -0.97616 0.00023 0.01450 0.00066 0.01520 -0.96095 D21 1.06846 0.00007 0.00973 0.00243 0.01212 1.08059 D22 -1.13735 0.00001 0.00836 0.00286 0.01119 -1.12615 D23 1.07609 0.00025 0.01416 0.00174 0.01591 1.09200 D24 3.12071 0.00009 0.00939 0.00350 0.01283 3.13354 D25 0.01229 -0.00005 -0.00038 -0.00078 -0.00111 0.01118 D26 2.92875 -0.00020 0.01104 -0.00461 0.00649 2.93524 D27 -2.91570 0.00023 -0.00736 0.00429 -0.00302 -2.91872 D28 0.00076 0.00007 0.00405 0.00046 0.00457 0.00533 D29 3.00861 0.00027 0.00667 0.00102 0.00783 3.01644 D30 -0.66984 -0.00028 0.00693 -0.00283 0.00408 -0.66575 D31 1.12242 -0.00035 0.00293 0.00010 0.00306 1.12548 D32 1.15582 -0.00013 0.00152 -0.00131 0.00034 1.15616 D33 0.09153 0.00041 -0.00458 0.00460 0.00012 0.09165 D34 2.69627 -0.00014 -0.00432 0.00075 -0.00363 2.69264 D35 -1.79466 -0.00021 -0.00832 0.00368 -0.00465 -1.79932 D36 -1.76126 0.00001 -0.00973 0.00227 -0.00737 -1.76863 D37 0.61139 0.00035 -0.00628 0.00405 -0.00222 0.60917 D38 2.77900 -0.00012 -0.00751 0.00241 -0.00503 2.77397 D39 -1.49765 0.00005 -0.00873 0.00380 -0.00489 -1.50254 D40 -3.05154 -0.00024 -0.00646 -0.00031 -0.00684 -3.05838 D41 -0.88393 -0.00070 -0.00768 -0.00195 -0.00965 -0.89358 D42 1.12260 -0.00054 -0.00891 -0.00056 -0.00950 1.11310 D43 -1.22797 0.00108 -0.00026 0.00191 0.00163 -1.22633 D44 0.93964 0.00061 -0.00148 0.00027 -0.00117 0.93847 D45 2.94618 0.00078 -0.00270 0.00166 -0.00103 2.94515 D46 -1.62797 0.00052 0.00282 0.00400 0.00673 -1.62124 D47 0.53964 0.00005 0.00160 0.00236 0.00393 0.54357 D48 2.54617 0.00022 0.00038 0.00374 0.00407 2.55024 D49 -0.99811 -0.00010 0.00580 0.00226 0.00805 -0.99006 D50 1.03944 -0.00061 0.00230 -0.00071 0.00160 1.04104 D51 -3.12323 0.00024 0.00657 0.00356 0.01013 -3.11309 D52 -1.08567 -0.00027 0.00307 0.00059 0.00368 -1.08199 D53 1.11405 0.00019 0.00558 0.00242 0.00799 1.12204 D54 -3.13158 -0.00031 0.00208 -0.00055 0.00153 -3.13005 D55 -2.41228 -0.00023 0.00035 -0.00158 -0.00134 -2.41362 D56 -0.28849 0.00019 -0.00100 -0.00116 -0.00215 -0.29064 D57 0.03030 -0.00007 -0.00040 -0.00188 -0.00232 0.02798 D58 -2.12914 -0.00002 0.00129 0.00103 0.00231 -2.12682 D59 2.13140 0.00010 0.00140 -0.00135 0.00003 2.13142 D60 2.19160 -0.00021 -0.00081 -0.00221 -0.00304 2.18856 D61 0.03216 -0.00016 0.00088 0.00071 0.00159 0.03375 D62 -1.99049 -0.00005 0.00099 -0.00168 -0.00069 -1.99118 D63 -2.06539 -0.00014 -0.00130 -0.00204 -0.00336 -2.06875 D64 2.05835 -0.00009 0.00039 0.00087 0.00127 2.05963 D65 0.03570 0.00003 0.00051 -0.00151 -0.00101 0.03469 D66 -0.58907 0.00039 -0.00431 -0.00295 -0.00723 -0.59629 D67 1.59202 -0.00008 -0.00456 -0.00513 -0.00964 1.58238 D68 -2.62825 0.00009 -0.00356 -0.00373 -0.00726 -2.63551 D69 0.40970 -0.00013 0.00225 0.00220 0.00446 0.41416 D70 0.89563 0.00006 0.00047 0.00178 0.00226 0.89789 D71 -0.30243 0.00161 0.01276 0.01028 0.02285 -0.27958 D72 2.15346 0.00031 0.00739 0.01000 0.01738 2.17084 D73 -2.01024 0.00004 0.01242 0.00556 0.01798 -1.99226 D74 0.07627 0.00042 0.01065 0.00799 0.01861 0.09488 D75 -2.15149 -0.00016 -0.01177 -0.01071 -0.02247 -2.17396 D76 2.01509 -0.00007 -0.01597 -0.00850 -0.02447 1.99063 D77 -0.07360 -0.00026 -0.01426 -0.00945 -0.02366 -0.09726 D78 0.01693 -0.00024 -0.00774 -0.00305 -0.01078 0.00615 D79 -1.85082 -0.00100 -0.00680 -0.00239 -0.00949 -1.86031 D80 2.02942 -0.00097 -0.01360 -0.00424 -0.01771 2.01170 D81 1.83749 0.00218 0.01149 0.00659 0.01831 1.85580 D82 -0.03025 0.00141 0.01243 0.00725 0.01960 -0.01066 D83 -2.43321 0.00144 0.00563 0.00540 0.01138 -2.42183 D84 -2.00820 0.00095 -0.00003 -0.00117 -0.00126 -2.00946 D85 2.40724 0.00018 0.00091 -0.00050 0.00002 2.40726 D86 0.00429 0.00021 -0.00589 -0.00235 -0.00820 -0.00391 D87 -2.30540 -0.00095 -0.00794 -0.00554 -0.01408 -2.31948 D88 -1.32603 -0.00051 -0.01684 -0.01196 -0.02905 -1.35509 D89 1.57903 0.00006 0.00228 0.00356 0.00562 1.58466 D90 2.55840 0.00050 -0.00662 -0.00285 -0.00935 2.54905 D91 -1.97808 0.00137 0.01654 0.00870 0.02528 -1.95280 D92 0.04313 0.00004 0.01243 0.00735 0.01973 0.06285 D93 2.54975 -0.00110 0.00252 -0.00105 0.00161 2.55136 D94 1.95683 0.00130 -0.00371 -0.00452 -0.00816 1.94868 D95 -0.05000 -0.00039 -0.00308 -0.00362 -0.00670 -0.05670 D96 -2.52677 -0.00013 -0.01238 -0.00408 -0.01655 -2.54332 Item Value Threshold Converged? Maximum Force 0.001596 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.078310 0.001800 NO RMS Displacement 0.013017 0.001200 NO Predicted change in Energy=-7.299975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047181 -1.359627 0.316866 2 6 0 0.730108 -0.712949 1.524814 3 6 0 0.724826 0.677054 1.538875 4 6 0 1.023518 1.352365 0.340474 5 1 0 0.936976 -2.441567 0.263306 6 1 0 0.309851 -1.275546 2.355219 7 1 0 0.304850 1.219530 2.382670 8 1 0 0.905006 2.434686 0.315273 9 6 0 2.125548 -0.764800 -0.570948 10 1 0 2.036870 -1.162248 -1.590629 11 1 0 3.102011 -1.109285 -0.202977 12 6 0 2.098062 0.791976 -0.575181 13 1 0 1.961012 1.179580 -1.594073 14 1 0 3.073258 1.173934 -0.243256 15 6 0 -2.525703 -0.012854 0.196037 16 6 0 -0.679242 0.719782 -0.900681 17 6 0 -0.674980 -0.695006 -0.927252 18 1 0 -3.550673 -0.009099 -0.201165 19 1 0 -0.374407 1.335041 -1.740385 20 1 0 -0.376468 -1.280037 -1.790272 21 1 0 -2.540707 -0.030232 1.292284 22 8 0 -1.828345 -1.150078 -0.297012 23 8 0 -1.835559 1.145973 -0.259613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406366 0.000000 3 C 2.396934 1.390085 0.000000 4 C 2.712198 2.398806 1.407632 0.000000 5 H 1.088856 2.149957 3.376075 3.795703 0.000000 6 H 2.169241 1.087522 2.156680 3.387393 2.475679 7 H 3.386836 2.156673 1.087497 2.169031 4.277256 8 H 3.796976 3.376564 2.149171 1.089082 4.876634 9 C 1.518192 2.518364 2.914159 2.554907 2.218158 10 H 2.158004 3.408149 3.859830 3.328561 2.506691 11 H 2.134299 2.961126 3.446167 3.267291 2.584525 12 C 2.555287 2.923367 2.523533 1.518916 3.536521 13 H 3.306712 3.850226 3.405297 2.156669 4.196571 14 H 3.292059 3.489520 2.989651 2.138694 4.229911 15 C 3.820196 3.585539 3.584010 3.805477 4.230050 16 C 2.964270 3.149923 2.815079 2.200005 3.736462 17 C 2.226071 2.826168 3.150205 2.946821 2.658252 18 H 4.820015 4.668993 4.666738 4.803143 5.125586 19 H 3.676198 4.009457 3.520626 2.506884 4.471831 20 H 2.544237 3.540607 4.015754 3.664640 2.700273 21 H 3.948629 3.349389 3.350338 3.939698 4.355182 22 O 2.947781 3.171091 3.636974 3.847302 3.103047 23 O 3.862713 3.636265 3.163861 2.928656 4.564081 6 7 8 9 10 6 H 0.000000 7 H 2.495232 0.000000 8 H 4.275677 2.472029 0.000000 9 C 3.481389 3.997045 3.537206 0.000000 10 H 4.308729 4.945692 4.225105 1.097988 0.000000 11 H 3.790537 4.464646 4.201803 1.098887 1.750117 12 C 4.007442 3.485298 2.216932 1.557025 2.203150 13 H 4.934661 4.308011 2.517149 2.203286 2.343058 14 H 4.515356 3.815974 2.569586 2.182711 2.889162 15 C 3.781114 3.783142 4.215974 4.773659 5.032927 16 C 3.944683 3.463897 2.632353 3.190541 3.375697 17 C 3.475850 3.947291 3.719570 2.823965 2.830639 18 H 4.800274 4.801124 5.108020 5.738232 5.872052 19 H 4.904829 4.180229 2.659294 3.467952 3.474642 20 H 4.201922 4.911770 4.458101 2.830601 2.424445 21 H 3.287296 3.293636 4.347794 5.077909 5.526922 22 O 3.409099 4.164884 4.549355 3.982053 4.075964 23 O 4.159794 3.401238 3.082527 4.408894 4.700553 11 12 13 14 15 11 H 0.000000 12 C 2.182027 0.000000 13 H 2.911344 1.098708 0.000000 14 H 2.283755 1.098668 1.749808 0.000000 15 C 5.747394 4.756231 4.975641 5.740192 0.000000 16 C 4.257952 2.797246 2.768240 3.836629 2.269132 17 C 3.868057 3.166202 3.302602 4.243828 2.269865 18 H 6.743042 5.717501 5.807910 6.728878 1.099248 19 H 4.519274 2.786705 2.345157 3.762146 3.192902 20 H 3.827334 3.448621 3.398827 4.507310 3.189105 21 H 5.936365 5.067705 5.482716 5.943442 1.096488 22 O 4.931422 4.389263 4.633454 5.424908 1.422211 23 O 5.428535 3.962105 4.024409 4.908924 1.423655 16 17 18 19 20 16 C 0.000000 17 C 1.415044 0.000000 18 H 3.043962 3.044221 0.000000 19 H 1.084699 2.207402 3.776847 0.000000 20 H 2.209597 1.084516 3.770427 2.615555 0.000000 21 H 2.972653 2.974761 1.803017 3.969119 3.968387 22 O 2.276231 1.390879 2.068195 3.220726 2.086782 23 O 1.389127 2.276376 2.068628 2.088875 3.218290 21 22 23 21 H 0.000000 22 O 2.070599 0.000000 23 O 2.071009 2.296366 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067353 -1.359431 0.248914 2 6 0 0.819530 -0.714616 1.473929 3 6 0 0.814682 0.675364 1.490308 4 6 0 1.044342 1.352515 0.277810 5 1 0 0.954564 -2.441331 0.200142 6 1 0 0.447480 -1.278564 2.326130 7 1 0 0.443378 1.216468 2.357481 8 1 0 0.924292 2.434830 0.260998 9 6 0 2.093156 -0.762938 -0.698097 10 1 0 1.946561 -1.158939 -1.711641 11 1 0 3.089114 -1.107610 -0.386934 12 6 0 2.065053 0.793833 -0.698472 13 1 0 1.869998 1.182864 -1.707317 14 1 0 3.057492 1.175654 -0.422159 15 6 0 -2.506970 -0.013748 0.334074 16 6 0 -0.726278 0.721128 -0.865115 17 6 0 -0.723156 -0.693618 -0.893961 18 1 0 -3.552931 -0.009780 -0.004006 19 1 0 -0.470007 1.337712 -1.719938 20 1 0 -0.474204 -1.277292 -1.773461 21 1 0 -2.459408 -0.032720 1.429365 22 8 0 -1.838567 -1.150010 -0.199621 23 8 0 -1.844257 1.145981 -0.158504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9378406 1.0041915 0.9370944 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3611448450 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005915 0.002043 -0.000919 Ang= -0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492839085 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0096 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 -0.012214233 0.004798484 -0.008931507 2 6 0.000356384 -0.000050235 0.000083546 3 6 0.000449268 0.000260224 0.000242883 4 6 -0.011898754 -0.004708191 -0.008804244 5 1 -0.000092680 0.000005181 -0.000006806 6 1 -0.000170982 -0.000016769 -0.000063570 7 1 -0.000267861 -0.000013955 -0.000100500 8 1 -0.000082191 -0.000022678 -0.000043151 9 6 0.000199857 -0.000365781 0.000068372 10 1 -0.000033464 -0.000004154 0.000043942 11 1 -0.000105713 0.000078062 -0.000087794 12 6 0.000354716 0.000397586 0.000064032 13 1 0.000188775 0.000013614 0.000214508 14 1 -0.000163833 -0.000125356 0.000032159 15 6 0.001423196 0.000443858 -0.000732868 16 6 0.012659472 0.003326365 0.008563163 17 6 0.011047189 -0.003890126 0.008788737 18 1 -0.000258074 -0.000004163 0.000236627 19 1 -0.000739777 0.000152573 -0.000054809 20 1 0.000261540 -0.000113566 0.000270383 21 1 -0.000264877 -0.000039464 0.000168682 22 8 0.000139297 0.000276562 -0.000222082 23 8 -0.000787254 -0.000398071 0.000270297 ------------------------------------------------------------------- Cartesian Forces: Max 0.012659472 RMS 0.003726603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014888614 RMS 0.001443996 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -9.82D-05 DEPred=-7.30D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.4270D+00 4.1650D-01 Trust test= 1.35D+00 RLast= 1.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00460 0.00737 0.01133 0.01480 0.02042 Eigenvalues --- 0.02138 0.02417 0.02700 0.02736 0.03244 Eigenvalues --- 0.03630 0.03692 0.03852 0.04216 0.04407 Eigenvalues --- 0.05104 0.05340 0.05983 0.06122 0.06270 Eigenvalues --- 0.06975 0.07250 0.07291 0.07922 0.08398 Eigenvalues --- 0.09080 0.09791 0.09947 0.10197 0.10738 Eigenvalues --- 0.11664 0.11807 0.12129 0.13720 0.15398 Eigenvalues --- 0.15658 0.17814 0.19095 0.24372 0.25847 Eigenvalues --- 0.29326 0.29915 0.30496 0.31427 0.31915 Eigenvalues --- 0.32386 0.32583 0.33090 0.33969 0.34816 Eigenvalues --- 0.35026 0.35245 0.35261 0.35404 0.36597 Eigenvalues --- 0.37124 0.41424 0.43297 0.44855 0.44925 Eigenvalues --- 0.479071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.87207568D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56462 -0.58014 -0.33712 0.59937 -0.24673 Iteration 1 RMS(Cart)= 0.00620647 RMS(Int)= 0.00008146 Iteration 2 RMS(Cart)= 0.00003479 RMS(Int)= 0.00007681 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007681 Iteration 1 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65765 -0.00027 -0.00043 0.00005 -0.00034 2.65730 R2 2.05764 0.00000 -0.00006 0.00008 0.00002 2.05765 R3 2.86897 -0.00023 0.00045 -0.00046 -0.00001 2.86896 R4 4.20666 -0.01489 0.00000 0.00000 0.00000 4.20667 R5 2.62688 -0.00077 0.00026 0.00018 0.00045 2.62733 R6 2.05512 0.00003 0.00020 -0.00008 0.00011 2.05523 R7 2.66004 -0.00055 -0.00032 -0.00011 -0.00045 2.65958 R8 2.05507 0.00002 0.00013 -0.00006 0.00008 2.05515 R9 2.05807 0.00072 0.00002 0.00000 0.00008 2.05815 R10 2.87033 0.00038 0.00075 -0.00055 0.00022 2.87055 R11 4.15741 -0.00924 0.00000 0.00000 -0.00001 4.15739 R12 4.73732 -0.00340 0.00948 0.00352 0.01301 4.75033 R13 5.02534 -0.00170 0.01139 0.00117 0.01254 5.03788 R14 2.07490 -0.00004 0.00007 -0.00006 0.00001 2.07490 R15 2.07660 -0.00015 -0.00046 0.00001 -0.00044 2.07615 R16 2.94235 -0.00028 0.00030 0.00043 0.00075 2.94310 R17 2.07626 -0.00046 -0.00065 -0.00001 -0.00064 2.07562 R18 2.07618 -0.00018 -0.00053 -0.00010 -0.00063 2.07556 R19 4.43170 -0.00091 0.01121 0.00952 0.02072 4.45243 R20 2.07728 0.00015 0.00074 -0.00013 0.00061 2.07789 R21 2.07206 0.00017 0.00099 -0.00010 0.00090 2.07296 R22 2.68759 -0.00008 -0.00172 0.00074 -0.00102 2.68657 R23 2.69032 -0.00069 -0.00233 -0.00049 -0.00288 2.68744 R24 2.67405 0.00026 -0.00222 -0.00053 -0.00272 2.67133 R25 2.04978 0.00127 0.00018 -0.00012 0.00005 2.04983 R26 2.62507 0.00006 0.00093 0.00091 0.00184 2.62691 R27 2.04944 -0.00008 -0.00055 -0.00005 -0.00060 2.04884 R28 2.62838 -0.00052 -0.00129 -0.00038 -0.00164 2.62674 A1 2.06727 -0.00023 0.00010 -0.00002 0.00000 2.06727 A2 2.07403 0.00031 0.00043 0.00006 0.00044 2.07447 A3 1.73993 -0.00052 -0.00170 0.00049 -0.00122 1.73871 A4 2.01799 -0.00015 0.00060 -0.00005 0.00051 2.01850 A5 1.76285 0.00007 -0.00201 -0.00041 -0.00243 1.76042 A6 1.67670 0.00062 0.00191 -0.00007 0.00186 1.67856 A7 2.05934 -0.00005 -0.00022 0.00018 -0.00003 2.05931 A8 2.10029 -0.00002 -0.00101 0.00017 -0.00083 2.09946 A9 2.10377 0.00001 0.00025 -0.00057 -0.00030 2.10347 A10 2.06043 -0.00036 -0.00006 -0.00068 -0.00074 2.05969 A11 2.10379 0.00015 0.00066 -0.00060 0.00014 2.10393 A12 2.09810 0.00016 -0.00125 0.00072 -0.00044 2.09766 A13 2.06392 -0.00036 -0.00097 0.00025 -0.00084 2.06309 A14 2.07870 0.00040 -0.00008 -0.00016 -0.00025 2.07845 A15 1.74987 -0.00068 -0.00087 0.00064 -0.00024 1.74964 A16 2.19572 -0.00011 -0.00193 0.00017 -0.00178 2.19394 A17 2.01494 -0.00031 0.00081 -0.00036 0.00042 2.01535 A18 1.76040 0.00100 0.00029 -0.00084 -0.00056 1.75984 A19 1.67234 0.00025 0.00143 0.00069 0.00214 1.67448 A20 1.46214 -0.00005 0.00178 0.00127 0.00305 1.46519 A21 1.92185 0.00017 -0.00083 0.00047 -0.00036 1.92149 A22 1.88864 0.00004 0.00049 0.00011 0.00061 1.88925 A23 1.96145 -0.00031 -0.00021 -0.00014 -0.00036 1.96109 A24 1.84343 -0.00005 -0.00026 0.00026 0.00000 1.84343 A25 1.93689 -0.00010 0.00052 -0.00025 0.00027 1.93716 A26 1.90713 0.00028 0.00031 -0.00041 -0.00011 1.90702 A27 1.96030 -0.00041 -0.00033 -0.00022 -0.00055 1.95975 A28 1.91840 0.00052 -0.00207 0.00052 -0.00154 1.91686 A29 1.89394 0.00009 0.00059 -0.00046 0.00014 1.89407 A30 1.93633 -0.00040 0.00029 0.00005 0.00033 1.93666 A31 1.90828 0.00039 0.00036 -0.00018 0.00018 1.90846 A32 1.84236 -0.00017 0.00129 0.00030 0.00159 1.84395 A33 1.77773 -0.00101 0.00171 -0.00164 0.00006 1.77779 A34 1.92683 -0.00028 -0.00467 0.00097 -0.00370 1.92312 A35 1.91204 -0.00011 0.00094 -0.00046 0.00049 1.91254 A36 1.91090 -0.00021 0.00075 -0.00023 0.00052 1.91142 A37 1.91839 0.00002 0.00068 -0.00025 0.00047 1.91887 A38 1.91720 0.00018 0.00184 -0.00011 0.00177 1.91898 A39 1.87781 0.00041 0.00056 0.00005 0.00055 1.87837 A40 1.87103 -0.00089 0.00029 0.00031 0.00062 1.87166 A41 1.87098 -0.00056 -0.00308 0.00047 -0.00267 1.86831 A42 2.15524 -0.00059 -0.00022 0.00049 0.00030 2.15553 A43 1.89433 0.00038 -0.00074 -0.00028 -0.00101 1.89332 A44 2.00112 -0.00059 -0.00084 -0.00224 -0.00334 1.99778 A45 1.86538 0.00206 0.00006 -0.00043 -0.00036 1.86502 A46 1.64160 -0.00057 -0.00463 -0.00042 -0.00487 1.63673 A47 1.86564 -0.00111 -0.00333 0.00126 -0.00212 1.86353 A48 2.15930 -0.00025 0.00372 0.00011 0.00362 2.16292 A49 1.89243 -0.00042 0.00070 0.00054 0.00116 1.89359 A50 1.99581 0.00034 0.00199 -0.00090 0.00041 1.99622 A51 0.91896 0.00067 -0.00284 -0.00127 -0.00410 0.91486 A52 1.04728 0.00064 -0.00309 -0.00156 -0.00467 1.04262 A53 1.34010 -0.00248 -0.00495 -0.00123 -0.00615 1.33394 A54 1.76600 -0.00195 -0.00471 -0.00229 -0.00705 1.75895 A55 1.87766 0.00008 -0.00075 -0.00051 -0.00121 1.87644 A56 1.87706 -0.00049 -0.00078 -0.00022 -0.00101 1.87605 D1 -3.01447 0.00034 0.00286 0.00025 0.00315 -3.01131 D2 -0.08412 0.00002 -0.00188 -0.00098 -0.00285 -0.08698 D3 0.66335 0.00053 0.00081 0.00029 0.00109 0.66444 D4 -2.68950 0.00020 -0.00393 -0.00094 -0.00491 -2.69441 D5 -1.12560 0.00002 -0.00057 0.00006 -0.00050 -1.12610 D6 1.80475 -0.00030 -0.00531 -0.00117 -0.00650 1.79824 D7 -2.81855 -0.00010 0.00100 0.00116 0.00216 -2.81639 D8 1.45778 -0.00015 0.00148 0.00054 0.00202 1.45980 D9 -0.64963 -0.00033 0.00090 0.00107 0.00198 -0.64765 D10 0.84456 0.00011 -0.00087 0.00119 0.00032 0.84487 D11 -1.16229 0.00006 -0.00040 0.00057 0.00018 -1.16212 D12 3.01348 -0.00012 -0.00097 0.00110 0.00014 3.01362 D13 -0.99327 -0.00026 0.00027 0.00170 0.00197 -0.99130 D14 -3.00012 -0.00031 0.00075 0.00108 0.00183 -2.99829 D15 1.17566 -0.00049 0.00017 0.00161 0.00178 1.17744 D16 0.98000 0.00038 0.00361 0.00024 0.00384 0.98384 D17 -3.08503 0.00052 0.00558 0.00005 0.00558 -3.07945 D18 -1.04349 0.00041 0.00443 -0.00079 0.00371 -1.03978 D19 3.10408 -0.00001 0.00240 0.00026 0.00266 3.10674 D20 -0.96095 0.00012 0.00437 0.00006 0.00440 -0.95655 D21 1.08059 0.00001 0.00322 -0.00077 0.00253 1.08312 D22 -1.12615 0.00002 0.00307 0.00009 0.00317 -1.12299 D23 1.09200 0.00015 0.00504 -0.00010 0.00490 1.09690 D24 3.13354 0.00004 0.00388 -0.00094 0.00303 3.13657 D25 0.01118 -0.00008 -0.00097 -0.00008 -0.00108 0.01011 D26 2.93524 -0.00033 -0.00362 -0.00283 -0.00646 2.92878 D27 -2.91872 0.00025 0.00398 0.00106 0.00501 -2.91371 D28 0.00533 -0.00001 0.00134 -0.00169 -0.00037 0.00496 D29 3.01644 0.00022 0.00029 -0.00084 -0.00059 3.01585 D30 -0.66575 -0.00041 -0.00031 -0.00148 -0.00178 -0.66753 D31 1.12548 -0.00041 0.00085 -0.00033 0.00053 1.12601 D32 1.15616 -0.00023 0.00080 0.00034 0.00106 1.15722 D33 0.09165 0.00048 0.00264 0.00207 0.00469 0.09634 D34 2.69264 -0.00016 0.00204 0.00143 0.00350 2.69614 D35 -1.79932 -0.00016 0.00321 0.00258 0.00582 -1.79350 D36 -1.76863 0.00003 0.00315 0.00325 0.00635 -1.76228 D37 0.60917 0.00049 0.00187 0.00279 0.00466 0.61382 D38 2.77397 0.00007 0.00047 0.00309 0.00355 2.77752 D39 -1.50254 0.00020 0.00122 0.00347 0.00469 -1.49785 D40 -3.05838 -0.00015 0.00078 0.00234 0.00313 -3.05525 D41 -0.89358 -0.00058 -0.00062 0.00264 0.00202 -0.89155 D42 1.11310 -0.00045 0.00013 0.00303 0.00316 1.11626 D43 -1.22633 0.00103 0.00203 0.00166 0.00370 -1.22263 D44 0.93847 0.00061 0.00063 0.00196 0.00260 0.94107 D45 2.94515 0.00074 0.00139 0.00234 0.00374 2.94888 D46 -1.62124 0.00054 0.00308 0.00185 0.00494 -1.61630 D47 0.54357 0.00012 0.00168 0.00215 0.00383 0.54740 D48 2.55024 0.00025 0.00243 0.00253 0.00497 2.55521 D49 -0.99006 -0.00016 0.00220 0.00018 0.00238 -0.98768 D50 1.04104 -0.00044 -0.00005 0.00024 0.00019 1.04123 D51 -3.11309 0.00012 0.00356 -0.00003 0.00354 -3.10955 D52 -1.08199 -0.00015 0.00131 0.00003 0.00135 -1.08064 D53 1.12204 0.00016 0.00230 0.00034 0.00266 1.12470 D54 -3.13005 -0.00012 0.00005 0.00041 0.00046 -3.12958 D55 -2.41362 -0.00027 -0.00164 -0.00149 -0.00301 -2.41663 D56 -0.29064 0.00016 -0.00086 -0.00065 -0.00151 -0.29215 D57 0.02798 -0.00005 -0.00208 -0.00224 -0.00431 0.02367 D58 -2.12682 -0.00013 0.00065 -0.00280 -0.00214 -2.12897 D59 2.13142 0.00007 -0.00129 -0.00309 -0.00438 2.12705 D60 2.18856 -0.00014 -0.00293 -0.00193 -0.00485 2.18371 D61 0.03375 -0.00022 -0.00020 -0.00249 -0.00268 0.03107 D62 -1.99118 -0.00002 -0.00214 -0.00278 -0.00491 -1.99610 D63 -2.06875 -0.00009 -0.00277 -0.00200 -0.00476 -2.07352 D64 2.05963 -0.00017 -0.00004 -0.00256 -0.00260 2.05703 D65 0.03469 0.00003 -0.00198 -0.00285 -0.00483 0.02986 D66 -0.59629 0.00037 -0.00192 -0.00132 -0.00322 -0.59951 D67 1.58238 -0.00007 -0.00363 -0.00119 -0.00480 1.57758 D68 -2.63551 0.00010 -0.00230 -0.00120 -0.00348 -2.63900 D69 0.41416 -0.00017 0.00177 0.00079 0.00254 0.41670 D70 0.89789 0.00004 0.00165 0.00119 0.00282 0.90071 D71 -0.27958 0.00145 0.00568 0.00180 0.00758 -0.27201 D72 2.17084 0.00037 0.00950 0.00343 0.01293 2.18377 D73 -1.99226 -0.00003 0.00475 0.00417 0.00896 -1.98330 D74 0.09488 0.00044 0.00772 0.00393 0.01170 0.10658 D75 -2.17396 -0.00022 -0.01142 -0.00299 -0.01440 -2.18836 D76 1.99063 0.00014 -0.00728 -0.00397 -0.01127 1.97935 D77 -0.09726 -0.00023 -0.00951 -0.00364 -0.01319 -0.11046 D78 0.00615 -0.00020 -0.00321 -0.00046 -0.00367 0.00248 D79 -1.86031 -0.00094 0.00055 0.00037 0.00112 -1.85919 D80 2.01170 -0.00064 -0.00671 0.00105 -0.00575 2.00596 D81 1.85580 0.00195 0.00388 0.00263 0.00643 1.86223 D82 -0.01066 0.00121 0.00763 0.00346 0.01122 0.00056 D83 -2.42183 0.00151 0.00038 0.00415 0.00435 -2.41748 D84 -2.00946 0.00073 0.00061 -0.00103 -0.00036 -2.00983 D85 2.40726 -0.00002 0.00436 -0.00020 0.00443 2.41169 D86 -0.00391 0.00028 -0.00289 0.00049 -0.00244 -0.00635 D87 -2.31948 -0.00087 -0.00445 -0.00174 -0.00595 -2.32543 D88 -1.35509 -0.00033 -0.00762 -0.00298 -0.01058 -1.36566 D89 1.58466 0.00008 -0.00123 0.00133 0.00025 1.58491 D90 2.54905 0.00061 -0.00440 0.00008 -0.00438 2.54467 D91 -1.95280 0.00110 0.00932 0.00151 0.01083 -1.94197 D92 0.06285 -0.00003 0.00766 0.00198 0.00966 0.07252 D93 2.55136 -0.00118 0.00538 -0.00016 0.00512 2.55648 D94 1.94868 0.00121 -0.00433 -0.00231 -0.00667 1.94201 D95 -0.05670 -0.00041 -0.00304 -0.00272 -0.00574 -0.06244 D96 -2.54332 0.00009 -0.01096 -0.00251 -0.01333 -2.55665 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.039894 0.001800 NO RMS Displacement 0.006210 0.001200 NO Predicted change in Energy=-1.286423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046092 -1.359251 0.314347 2 6 0 0.725992 -0.713515 1.521787 3 6 0 0.719307 0.676716 1.536427 4 6 0 1.021109 1.351798 0.338958 5 1 0 0.934222 -2.440946 0.259148 6 1 0 0.299450 -1.276629 2.348707 7 1 0 0.291720 1.218572 2.376844 8 1 0 0.900997 2.433986 0.313767 9 6 0 2.126560 -0.764249 -0.570786 10 1 0 2.038453 -1.159826 -1.591247 11 1 0 3.102114 -1.110295 -0.202567 12 6 0 2.100683 0.792958 -0.571906 13 1 0 1.967783 1.183019 -1.590046 14 1 0 3.073947 1.173283 -0.233592 15 6 0 -2.517456 -0.010801 0.201876 16 6 0 -0.678096 0.718134 -0.906498 17 6 0 -0.675783 -0.695267 -0.930512 18 1 0 -3.548563 -0.008458 -0.180054 19 1 0 -0.378245 1.331777 -1.749208 20 1 0 -0.375109 -1.285398 -1.788902 21 1 0 -2.520096 -0.026137 1.298729 22 8 0 -1.827053 -1.148905 -0.297330 23 8 0 -1.835033 1.146027 -0.265571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406184 0.000000 3 C 2.396963 1.390324 0.000000 4 C 2.711276 2.398270 1.407392 0.000000 5 H 1.088864 2.149799 3.376010 3.794579 0.000000 6 H 2.168622 1.087581 2.156765 3.386519 2.474838 7 H 3.386465 2.157006 1.087539 2.168580 4.276624 8 H 3.796011 3.375900 2.148466 1.089124 4.875351 9 C 1.518189 2.518536 2.914976 2.554860 2.218507 10 H 2.157739 3.407745 3.859453 3.327001 2.506902 11 H 2.134574 2.962564 3.448953 3.268904 2.585260 12 C 2.555310 2.922804 2.523247 1.519031 3.536865 13 H 3.307471 3.849986 3.404389 2.155397 4.197724 14 H 3.290313 3.486295 2.987285 2.138650 4.228932 15 C 3.811803 3.571544 3.567960 3.794326 4.221725 16 C 2.962907 3.149230 2.814664 2.199997 3.733375 17 C 2.226073 2.824726 3.148714 2.946434 2.656088 18 H 4.814553 4.654588 4.650858 4.795995 5.119106 19 H 3.678128 4.012726 3.525495 2.513767 4.470962 20 H 2.539472 3.535553 4.013159 3.664971 2.691495 21 H 3.932417 3.325557 3.323287 3.919183 4.341007 22 O 2.945056 3.164931 3.630359 3.843228 3.098980 23 O 3.861814 3.634748 3.161028 2.926661 4.561850 6 7 8 9 10 6 H 0.000000 7 H 2.495372 0.000000 8 H 4.274518 2.470777 0.000000 9 C 3.481996 3.998342 3.537392 0.000000 10 H 4.308249 4.945058 4.223549 1.097991 0.000000 11 H 3.793625 4.469373 4.203979 1.098653 1.749931 12 C 4.007194 3.485487 2.217348 1.557423 2.203700 13 H 4.934265 4.306584 2.515443 2.203623 2.343911 14 H 4.513111 3.815392 2.571125 2.182950 2.891171 15 C 3.761138 3.759430 4.204203 4.767764 5.029101 16 C 3.940943 3.459960 2.631868 3.190025 3.372722 17 C 3.470207 3.941758 3.718426 2.826179 2.831865 18 H 4.775991 4.774003 5.099802 5.738546 5.876381 19 H 4.904687 4.181623 2.665931 3.472183 3.474690 20 H 4.192244 4.905911 4.459089 2.830857 2.424896 21 H 3.258224 3.258519 4.327382 5.062737 5.515214 22 O 3.397034 4.152753 4.544536 3.981682 4.076331 23 O 4.154483 3.392743 3.079015 4.408688 4.698752 11 12 13 14 15 11 H 0.000000 12 C 2.182120 0.000000 13 H 2.910514 1.098371 0.000000 14 H 2.283962 1.098338 1.750331 0.000000 15 C 5.740385 4.750997 4.975295 5.731969 0.000000 16 C 4.257776 2.799850 2.772009 3.838982 2.267837 17 C 3.869710 3.170516 3.309288 4.247075 2.267721 18 H 6.741368 5.719247 5.817024 6.727333 1.099572 19 H 4.524236 2.796685 2.356122 3.773571 3.191468 20 H 3.825990 3.454010 3.409072 4.512215 3.190210 21 H 5.919335 5.051909 5.472489 5.922831 1.096963 22 O 4.930229 4.390140 4.637862 5.423690 1.421669 23 O 5.428662 3.963377 4.027035 4.909159 1.422132 16 17 18 19 20 16 C 0.000000 17 C 1.413607 0.000000 18 H 3.048809 3.047582 0.000000 19 H 1.084725 2.206287 3.782775 0.000000 20 H 2.210108 1.084200 3.780181 2.617478 0.000000 21 H 2.968153 2.969637 1.801348 3.965019 3.964867 22 O 2.275307 1.390011 2.068325 3.218816 2.086038 23 O 1.390102 2.275164 2.067929 2.087561 3.219276 21 22 23 21 H 0.000000 22 O 2.070827 0.000000 23 O 2.071307 2.295165 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066304 -1.359159 0.246819 2 6 0 0.814020 -0.716981 1.472100 3 6 0 0.807317 0.673198 1.490958 4 6 0 1.041084 1.351793 0.280333 5 1 0 0.952175 -2.440783 0.194972 6 1 0 0.434862 -1.282688 2.320066 7 1 0 0.427199 1.212420 2.355533 8 1 0 0.919088 2.433954 0.264926 9 6 0 2.095075 -0.760904 -0.695847 10 1 0 1.950126 -1.153748 -1.710859 11 1 0 3.089952 -1.107211 -0.383874 12 6 0 2.068224 0.796280 -0.691183 13 1 0 1.878204 1.189030 -1.699181 14 1 0 3.058695 1.176421 -0.406919 15 6 0 -2.498767 -0.013135 0.338094 16 6 0 -0.724898 0.720246 -0.869643 17 6 0 -0.723072 -0.693081 -0.897680 18 1 0 -3.549669 -0.010533 0.014590 19 1 0 -0.473149 1.336428 -1.726130 20 1 0 -0.470645 -1.280625 -1.773216 21 1 0 -2.439888 -0.031480 1.433322 22 8 0 -1.836748 -1.149336 -0.202203 23 8 0 -1.844336 1.145494 -0.163664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9384618 1.0058415 0.9386713 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6308542412 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000558 0.000695 -0.000144 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492865785 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0096 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 -0.011885090 0.004695458 -0.008692389 2 6 0.000096722 -0.000048415 0.000042931 3 6 0.000269451 0.000150456 0.000183523 4 6 -0.011586441 -0.004442797 -0.008735355 5 1 -0.000007951 -0.000001340 0.000020065 6 1 -0.000030107 0.000004491 -0.000000823 7 1 -0.000115552 -0.000058106 -0.000030805 8 1 -0.000065681 -0.000044449 -0.000136151 9 6 -0.000019384 -0.000197874 -0.000006230 10 1 -0.000017393 0.000023638 0.000007786 11 1 -0.000007295 0.000023081 -0.000031261 12 6 -0.000144303 0.000181817 0.000113560 13 1 0.000345034 0.000020100 0.000023205 14 1 -0.000014332 -0.000044471 0.000040785 15 6 0.000071025 0.000306619 0.000017607 16 6 0.012137895 0.004316125 0.008513515 17 6 0.011543046 -0.004765208 0.008750505 18 1 0.000013022 -0.000044810 0.000052039 19 1 -0.000349979 0.000129593 0.000079268 20 1 0.000146837 -0.000017668 0.000028964 21 1 -0.000013388 -0.000033655 0.000018066 22 8 -0.000033607 -0.000052278 -0.000282254 23 8 -0.000332528 -0.000100308 0.000023451 ------------------------------------------------------------------- Cartesian Forces: Max 0.012137895 RMS 0.003692936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014603232 RMS 0.001414804 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.67D-05 DEPred=-1.29D-05 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 6.12D-02 DXNew= 1.4270D+00 1.8372D-01 Trust test= 2.08D+00 RLast= 6.12D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00372 0.00723 0.00959 0.01512 0.01857 Eigenvalues --- 0.02147 0.02249 0.02708 0.02841 0.03298 Eigenvalues --- 0.03549 0.03679 0.03868 0.04226 0.04428 Eigenvalues --- 0.05023 0.05299 0.05867 0.06092 0.06385 Eigenvalues --- 0.06995 0.07226 0.07297 0.07852 0.08391 Eigenvalues --- 0.09105 0.09737 0.09875 0.10051 0.10754 Eigenvalues --- 0.11678 0.11803 0.12131 0.13749 0.15388 Eigenvalues --- 0.15656 0.17787 0.19464 0.24383 0.25729 Eigenvalues --- 0.29345 0.29907 0.30512 0.31404 0.31689 Eigenvalues --- 0.32386 0.32546 0.33080 0.33967 0.34802 Eigenvalues --- 0.34913 0.35217 0.35250 0.35267 0.36491 Eigenvalues --- 0.37143 0.40384 0.43175 0.44857 0.45151 Eigenvalues --- 0.478511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.29592163D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54817 -0.56646 -0.07343 0.13492 -0.04320 Iteration 1 RMS(Cart)= 0.00332182 RMS(Int)= 0.00001615 Iteration 2 RMS(Cart)= 0.00001121 RMS(Int)= 0.00001321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001321 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000383 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65730 -0.00023 0.00012 -0.00009 0.00005 2.65735 R2 2.05765 0.00000 0.00002 -0.00001 0.00001 2.05766 R3 2.86896 -0.00022 -0.00001 -0.00022 -0.00022 2.86874 R4 4.20667 -0.01460 0.00000 0.00000 0.00000 4.20667 R5 2.62733 -0.00074 0.00013 0.00018 0.00030 2.62764 R6 2.05523 0.00001 0.00005 0.00002 0.00007 2.05530 R7 2.65958 -0.00041 0.00001 -0.00002 -0.00001 2.65957 R8 2.05515 -0.00001 0.00005 -0.00006 -0.00001 2.05514 R9 2.05815 0.00072 0.00003 -0.00008 -0.00006 2.05809 R10 2.87055 0.00033 0.00000 -0.00017 -0.00020 2.87036 R11 4.15739 -0.00911 -0.00001 0.00000 0.00000 4.15739 R12 4.75033 -0.00342 0.00515 0.00107 0.00623 4.75656 R13 5.03788 -0.00173 0.00427 -0.00112 0.00319 5.04107 R14 2.07490 -0.00001 0.00000 -0.00004 -0.00004 2.07486 R15 2.07615 -0.00002 -0.00018 -0.00002 -0.00021 2.07595 R16 2.94310 -0.00032 0.00058 0.00013 0.00072 2.94383 R17 2.07562 -0.00037 -0.00022 -0.00022 -0.00045 2.07518 R18 2.07556 -0.00002 -0.00028 0.00005 -0.00023 2.07533 R19 4.45243 -0.00098 0.00972 0.00858 0.01831 4.47073 R20 2.07789 -0.00003 0.00048 -0.00048 0.00001 2.07790 R21 2.07296 0.00002 0.00057 -0.00022 0.00035 2.07331 R22 2.68657 0.00039 -0.00050 0.00069 0.00018 2.68675 R23 2.68744 0.00003 -0.00145 0.00014 -0.00132 2.68612 R24 2.67133 0.00100 -0.00109 0.00055 -0.00054 2.67079 R25 2.04983 0.00133 -0.00005 0.00024 0.00019 2.05003 R26 2.62691 0.00004 0.00081 0.00073 0.00154 2.62846 R27 2.04884 0.00003 -0.00020 0.00010 -0.00010 2.04875 R28 2.62674 -0.00006 -0.00084 0.00014 -0.00070 2.62604 A1 2.06727 -0.00021 -0.00025 0.00006 -0.00019 2.06708 A2 2.07447 0.00025 -0.00003 0.00024 0.00020 2.07468 A3 1.73871 -0.00044 0.00017 0.00031 0.00050 1.73921 A4 2.01850 -0.00013 0.00027 -0.00007 0.00020 2.01870 A5 1.76042 0.00006 -0.00096 -0.00020 -0.00116 1.75926 A6 1.67856 0.00057 0.00083 -0.00057 0.00025 1.67881 A7 2.05931 -0.00006 -0.00004 0.00021 0.00018 2.05949 A8 2.09946 0.00002 -0.00043 0.00005 -0.00041 2.09905 A9 2.10347 -0.00001 -0.00013 -0.00021 -0.00035 2.10312 A10 2.05969 -0.00030 -0.00056 -0.00016 -0.00073 2.05896 A11 2.10393 0.00006 0.00005 -0.00042 -0.00039 2.10354 A12 2.09766 0.00020 -0.00015 0.00041 0.00024 2.09790 A13 2.06309 -0.00031 -0.00036 0.00054 0.00017 2.06325 A14 2.07845 0.00034 -0.00028 -0.00060 -0.00087 2.07758 A15 1.74964 -0.00065 0.00044 0.00001 0.00046 1.75010 A16 2.19394 -0.00008 -0.00017 -0.00009 -0.00028 2.19367 A17 2.01535 -0.00030 0.00012 0.00003 0.00014 2.01549 A18 1.75984 0.00097 -0.00060 -0.00063 -0.00124 1.75861 A19 1.67448 0.00024 0.00119 0.00067 0.00185 1.67632 A20 1.46519 -0.00009 0.00151 0.00124 0.00275 1.46794 A21 1.92149 0.00018 0.00003 0.00000 0.00003 1.92151 A22 1.88925 -0.00003 0.00032 0.00016 0.00049 1.88974 A23 1.96109 -0.00020 -0.00028 -0.00006 -0.00035 1.96074 A24 1.84343 -0.00003 0.00015 -0.00006 0.00009 1.84352 A25 1.93716 -0.00013 0.00006 -0.00001 0.00006 1.93722 A26 1.90702 0.00023 -0.00025 -0.00003 -0.00028 1.90674 A27 1.95975 -0.00040 -0.00037 0.00019 -0.00018 1.95957 A28 1.91686 0.00058 -0.00056 0.00056 -0.00001 1.91684 A29 1.89407 0.00008 0.00002 -0.00024 -0.00023 1.89385 A30 1.93666 -0.00038 0.00020 -0.00007 0.00014 1.93680 A31 1.90846 0.00036 -0.00004 -0.00023 -0.00026 1.90820 A32 1.84395 -0.00022 0.00082 -0.00025 0.00057 1.84452 A33 1.77779 -0.00108 -0.00038 -0.00220 -0.00259 1.77519 A34 1.92312 -0.00003 -0.00189 0.00057 -0.00132 1.92180 A35 1.91254 -0.00016 0.00026 -0.00060 -0.00034 1.91220 A36 1.91142 -0.00019 0.00048 0.00014 0.00062 1.91204 A37 1.91887 -0.00001 0.00025 -0.00027 -0.00002 1.91885 A38 1.91898 0.00015 0.00094 0.00028 0.00122 1.92019 A39 1.87837 0.00023 0.00002 -0.00014 -0.00013 1.87824 A40 1.87166 -0.00090 0.00032 0.00037 0.00071 1.87237 A41 1.86831 -0.00045 -0.00049 0.00040 -0.00010 1.86820 A42 2.15553 -0.00065 -0.00008 0.00061 0.00049 2.15602 A43 1.89332 0.00034 -0.00062 -0.00044 -0.00107 1.89226 A44 1.99778 -0.00049 -0.00125 -0.00110 -0.00242 1.99536 A45 1.86502 0.00192 -0.00035 -0.00044 -0.00081 1.86421 A46 1.63673 -0.00046 -0.00144 -0.00113 -0.00254 1.63419 A47 1.86353 -0.00093 -0.00016 0.00093 0.00078 1.86431 A48 2.16292 -0.00032 0.00075 0.00019 0.00091 2.16383 A49 1.89359 -0.00046 0.00044 0.00029 0.00073 1.89432 A50 1.99622 0.00035 0.00025 0.00005 0.00028 1.99649 A51 0.91486 0.00070 -0.00176 -0.00082 -0.00258 0.91228 A52 1.04262 0.00067 -0.00201 -0.00095 -0.00296 1.03965 A53 1.33394 -0.00243 -0.00245 -0.00007 -0.00252 1.33143 A54 1.75895 -0.00184 -0.00272 -0.00126 -0.00401 1.75494 A55 1.87644 0.00014 -0.00034 -0.00027 -0.00062 1.87582 A56 1.87605 -0.00029 -0.00020 0.00009 -0.00011 1.87593 D1 -3.01131 0.00025 0.00117 0.00007 0.00123 -3.01008 D2 -0.08698 0.00004 -0.00203 0.00028 -0.00176 -0.08874 D3 0.66444 0.00045 0.00112 -0.00037 0.00075 0.66519 D4 -2.69441 0.00024 -0.00209 -0.00016 -0.00225 -2.69665 D5 -1.12610 -0.00003 0.00005 0.00005 0.00009 -1.12601 D6 1.79824 -0.00024 -0.00316 0.00026 -0.00291 1.79534 D7 -2.81639 -0.00010 0.00049 0.00214 0.00263 -2.81376 D8 1.45980 -0.00015 0.00011 0.00213 0.00223 1.46204 D9 -0.64765 -0.00028 0.00038 0.00210 0.00247 -0.64518 D10 0.84487 0.00012 0.00059 0.00168 0.00227 0.84714 D11 -1.16212 0.00008 0.00021 0.00167 0.00188 -1.16024 D12 3.01362 -0.00005 0.00048 0.00164 0.00211 3.01573 D13 -0.99130 -0.00022 0.00117 0.00223 0.00341 -0.98789 D14 -2.99829 -0.00026 0.00079 0.00221 0.00302 -2.99527 D15 1.17744 -0.00039 0.00106 0.00218 0.00325 1.18070 D16 0.98384 0.00036 0.00113 -0.00029 0.00085 0.98469 D17 -3.07945 0.00042 0.00119 -0.00070 0.00050 -3.07896 D18 -1.03978 0.00042 0.00088 -0.00086 0.00002 -1.03976 D19 3.10674 0.00001 0.00062 -0.00018 0.00044 3.10718 D20 -0.95655 0.00007 0.00069 -0.00060 0.00009 -0.95646 D21 1.08312 0.00007 0.00037 -0.00075 -0.00038 1.08273 D22 -1.12299 0.00005 0.00091 -0.00046 0.00045 -1.12253 D23 1.09690 0.00011 0.00097 -0.00088 0.00011 1.09701 D24 3.13657 0.00011 0.00066 -0.00103 -0.00037 3.13620 D25 0.01011 -0.00008 -0.00043 -0.00018 -0.00062 0.00949 D26 2.92878 -0.00024 -0.00391 -0.00101 -0.00492 2.92386 D27 -2.91371 0.00012 0.00282 -0.00042 0.00239 -2.91132 D28 0.00496 -0.00003 -0.00066 -0.00125 -0.00191 0.00305 D29 3.01585 0.00027 -0.00063 -0.00065 -0.00130 3.01455 D30 -0.66753 -0.00036 -0.00165 -0.00072 -0.00237 -0.66990 D31 1.12601 -0.00037 -0.00006 -0.00010 -0.00017 1.12584 D32 1.15722 -0.00025 0.00016 0.00048 0.00063 1.15785 D33 0.09634 0.00044 0.00281 0.00028 0.00308 0.09942 D34 2.69614 -0.00019 0.00179 0.00021 0.00201 2.69815 D35 -1.79350 -0.00020 0.00338 0.00083 0.00420 -1.78929 D36 -1.76228 -0.00008 0.00360 0.00141 0.00500 -1.75728 D37 0.61382 0.00044 0.00297 0.00242 0.00539 0.61922 D38 2.77752 0.00009 0.00256 0.00288 0.00544 2.78296 D39 -1.49785 0.00018 0.00325 0.00275 0.00599 -1.49186 D40 -3.05525 -0.00019 0.00184 0.00252 0.00437 -3.05088 D41 -0.89155 -0.00053 0.00143 0.00297 0.00442 -0.88714 D42 1.11626 -0.00044 0.00212 0.00284 0.00497 1.12123 D43 -1.22263 0.00097 0.00181 0.00216 0.00397 -1.21866 D44 0.94107 0.00062 0.00140 0.00261 0.00401 0.94508 D45 2.94888 0.00071 0.00209 0.00248 0.00456 2.95345 D46 -1.61630 0.00048 0.00232 0.00193 0.00427 -1.61203 D47 0.54740 0.00013 0.00191 0.00239 0.00432 0.55171 D48 2.55521 0.00023 0.00259 0.00226 0.00487 2.56008 D49 -0.98768 -0.00014 0.00075 -0.00010 0.00065 -0.98702 D50 1.04123 -0.00041 -0.00004 -0.00023 -0.00028 1.04095 D51 -3.10955 0.00009 0.00120 -0.00047 0.00072 -3.10883 D52 -1.08064 -0.00019 0.00040 -0.00060 -0.00021 -1.08085 D53 1.12470 0.00012 0.00089 -0.00055 0.00035 1.12505 D54 -3.12958 -0.00015 0.00009 -0.00068 -0.00058 -3.13017 D55 -2.41663 -0.00019 -0.00149 -0.00087 -0.00237 -2.41900 D56 -0.29215 0.00015 -0.00072 -0.00070 -0.00142 -0.29358 D57 0.02367 -0.00006 -0.00209 -0.00287 -0.00495 0.01872 D58 -2.12897 -0.00025 -0.00124 -0.00368 -0.00491 -2.13388 D59 2.12705 0.00002 -0.00233 -0.00321 -0.00553 2.12152 D60 2.18371 -0.00007 -0.00222 -0.00291 -0.00513 2.17858 D61 0.03107 -0.00026 -0.00137 -0.00373 -0.00509 0.02598 D62 -1.99610 0.00002 -0.00247 -0.00325 -0.00571 -2.00181 D63 -2.07352 -0.00004 -0.00215 -0.00301 -0.00516 -2.07868 D64 2.05703 -0.00023 -0.00130 -0.00382 -0.00512 2.05191 D65 0.02986 0.00004 -0.00239 -0.00335 -0.00574 0.02412 D66 -0.59951 0.00035 -0.00144 -0.00129 -0.00274 -0.60226 D67 1.57758 -0.00001 -0.00217 -0.00069 -0.00288 1.57469 D68 -2.63900 0.00009 -0.00163 -0.00115 -0.00278 -2.64178 D69 0.41670 -0.00019 0.00114 0.00090 0.00205 0.41875 D70 0.90071 0.00001 0.00137 0.00130 0.00269 0.90340 D71 -0.27201 0.00142 0.00338 0.00092 0.00428 -0.26772 D72 2.18377 0.00024 0.00575 0.00371 0.00946 2.19323 D73 -1.98330 0.00010 0.00374 0.00386 0.00759 -1.97571 D74 0.10658 0.00042 0.00502 0.00396 0.00898 0.11555 D75 -2.18836 -0.00003 -0.00600 -0.00282 -0.00882 -2.19718 D76 1.97935 0.00002 -0.00456 -0.00379 -0.00836 1.97100 D77 -0.11046 -0.00019 -0.00541 -0.00355 -0.00896 -0.11941 D78 0.00248 -0.00017 -0.00120 0.00014 -0.00106 0.00142 D79 -1.85919 -0.00092 0.00055 0.00188 0.00244 -1.85675 D80 2.00596 -0.00050 -0.00135 0.00114 -0.00022 2.00574 D81 1.86223 0.00183 0.00282 0.00145 0.00424 1.86647 D82 0.00056 0.00107 0.00457 0.00318 0.00775 0.00831 D83 -2.41748 0.00150 0.00267 0.00245 0.00509 -2.41239 D84 -2.00983 0.00065 -0.00048 -0.00029 -0.00078 -2.01060 D85 2.41169 -0.00011 0.00127 0.00144 0.00273 2.41442 D86 -0.00635 0.00031 -0.00064 0.00071 0.00007 -0.00628 D87 -2.32543 -0.00080 -0.00255 -0.00083 -0.00332 -2.32875 D88 -1.36566 -0.00024 -0.00460 -0.00136 -0.00588 -1.37154 D89 1.58491 0.00015 0.00066 0.00072 0.00137 1.58628 D90 2.54467 0.00071 -0.00139 0.00018 -0.00119 2.54349 D91 -1.94197 0.00104 0.00393 0.00136 0.00528 -1.93669 D92 0.07252 -0.00007 0.00375 0.00178 0.00553 0.07804 D93 2.55648 -0.00125 0.00135 0.00097 0.00231 2.55879 D94 1.94201 0.00110 -0.00299 -0.00279 -0.00578 1.93623 D95 -0.06244 -0.00043 -0.00271 -0.00288 -0.00559 -0.06803 D96 -2.55665 0.00021 -0.00464 -0.00359 -0.00824 -2.56489 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.020696 0.001800 NO RMS Displacement 0.003320 0.001200 NO Predicted change in Energy=-6.012067D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045222 -1.358608 0.313622 2 6 0 0.724981 -0.712749 1.520988 3 6 0 0.717828 0.677641 1.535630 4 6 0 1.020215 1.351927 0.337869 5 1 0 0.932483 -2.440217 0.258439 6 1 0 0.296054 -1.275698 2.346833 7 1 0 0.285897 1.218983 2.374148 8 1 0 0.898836 2.433908 0.311301 9 6 0 2.126040 -0.764262 -0.571319 10 1 0 2.036319 -1.157874 -1.592377 11 1 0 3.101388 -1.112235 -0.204700 12 6 0 2.102678 0.793367 -0.569558 13 1 0 1.974648 1.185646 -1.587215 14 1 0 3.074923 1.171151 -0.225899 15 6 0 -2.514383 -0.010595 0.204290 16 6 0 -0.677621 0.717382 -0.909003 17 6 0 -0.676396 -0.695747 -0.932190 18 1 0 -3.548618 -0.008862 -0.169102 19 1 0 -0.380871 1.330815 -1.753094 20 1 0 -0.373290 -1.287425 -1.788591 21 1 0 -2.509388 -0.026405 1.301312 22 8 0 -1.828056 -1.148948 -0.300214 23 8 0 -1.835895 1.145395 -0.268798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406208 0.000000 3 C 2.397248 1.390485 0.000000 4 C 2.710758 2.397878 1.407384 0.000000 5 H 1.088869 2.149706 3.376142 3.793991 0.000000 6 H 2.168426 1.087616 2.156728 3.385964 2.474375 7 H 3.386195 2.156910 1.087533 2.168716 4.275984 8 H 3.795341 3.375651 2.148539 1.089092 4.874528 9 C 1.518070 2.518605 2.915712 2.554942 2.218536 10 H 2.157637 3.407460 3.859010 3.325269 2.507664 11 H 2.134754 2.963933 3.451631 3.270742 2.584992 12 C 2.555234 2.921783 2.522502 1.518927 3.537090 13 H 3.309115 3.850520 3.404383 2.155120 4.199933 14 H 3.287925 3.481798 2.983694 2.138302 4.226892 15 C 3.807871 3.566538 3.562770 3.790475 4.217451 16 C 2.961880 3.149194 2.815153 2.199997 3.731728 17 C 2.226073 2.825284 3.149633 2.946949 2.655046 18 H 4.812297 4.649248 4.645424 4.794059 5.116107 19 H 3.679409 4.014807 3.528383 2.517065 4.471225 20 H 2.537034 3.534086 4.012788 3.664679 2.687807 21 H 3.922442 3.313679 3.311422 3.909747 4.331346 22 O 2.945586 3.166235 3.631566 3.843719 3.098394 23 O 3.861357 3.635123 3.161686 2.927126 4.560539 6 7 8 9 10 6 H 0.000000 7 H 2.494851 0.000000 8 H 4.274098 2.471250 0.000000 9 C 3.482244 3.999395 3.537420 0.000000 10 H 4.308106 4.944365 4.221226 1.097970 0.000000 11 H 3.795647 4.473480 4.206260 1.098543 1.749886 12 C 4.006277 3.485290 2.217323 1.557806 2.204065 13 H 4.934838 4.306436 2.513939 2.203885 2.344337 14 H 4.508673 3.813292 2.572643 2.183007 2.893150 15 C 3.753603 3.749896 4.199656 4.764779 5.025252 16 C 3.939654 3.458187 2.630745 3.189015 3.368836 17 C 3.469004 3.940059 3.717844 2.826407 2.829882 18 H 4.766162 4.762272 5.096838 5.738829 5.876858 19 H 4.905256 4.182250 2.667619 3.474269 3.473069 20 H 4.189259 4.903571 4.458270 2.828799 2.421053 21 H 3.244126 3.242775 4.318478 5.053551 5.506098 22 O 3.396287 4.150675 4.543869 3.982004 4.074697 23 O 4.153122 3.390071 3.078235 4.408542 4.695844 11 12 13 14 15 11 H 0.000000 12 C 2.182169 0.000000 13 H 2.908806 1.098136 0.000000 14 H 2.283638 1.098217 1.750427 0.000000 15 C 5.737401 4.749995 4.979145 5.729042 0.000000 16 C 4.257282 2.801975 2.777369 3.841110 2.267833 17 C 3.869671 3.173676 3.316132 4.249300 2.266984 18 H 6.741014 5.721983 5.826179 6.728071 1.099575 19 H 4.526825 2.803146 2.365810 3.781577 3.191020 20 H 3.822668 3.456322 3.416057 4.514064 3.191575 21 H 5.909984 5.044139 5.469849 5.911941 1.097148 22 O 4.930506 4.392699 4.644056 5.424719 1.421765 23 O 5.429343 3.965695 4.032379 4.911072 1.421433 16 17 18 19 20 16 C 0.000000 17 C 1.413319 0.000000 18 H 3.052459 3.050208 0.000000 19 H 1.084828 2.206393 3.786606 0.000000 20 H 2.210326 1.084150 3.786842 2.618492 0.000000 21 H 2.965482 2.965874 1.800674 3.962579 3.962397 22 O 2.275370 1.389642 2.068168 3.217830 2.085854 23 O 1.390919 2.274715 2.067769 2.086770 3.219875 21 22 23 21 H 0.000000 22 O 2.071039 0.000000 23 O 2.071704 2.294571 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065096 -1.358503 0.249325 2 6 0 0.813031 -0.713794 1.473349 3 6 0 0.806388 0.676580 1.489609 4 6 0 1.040859 1.352002 0.277356 5 1 0 0.949688 -2.440096 0.199598 6 1 0 0.431302 -1.277589 2.321481 7 1 0 0.422114 1.217064 2.351548 8 1 0 0.917927 2.433971 0.258612 9 6 0 2.094360 -0.763076 -0.694400 10 1 0 1.947517 -1.155817 -1.709156 11 1 0 3.088842 -1.111095 -0.383458 12 6 0 2.070771 0.794545 -0.689941 13 1 0 1.885687 1.187680 -1.698450 14 1 0 3.060696 1.172302 -0.401101 15 6 0 -2.495345 -0.011402 0.341319 16 6 0 -0.724189 0.718070 -0.872742 17 6 0 -0.723939 -0.695037 -0.897221 18 1 0 -3.548921 -0.009634 0.026613 19 1 0 -0.475465 1.332328 -1.731623 20 1 0 -0.469279 -1.285878 -1.769823 21 1 0 -2.428731 -0.028172 1.436314 22 8 0 -1.838175 -1.149117 -0.201956 23 8 0 -1.844771 1.145195 -0.168104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9384511 1.0060172 0.9389480 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6648822183 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000998 0.000098 0.000169 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492875688 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0096 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 -0.011792234 0.004588807 -0.008559764 2 6 -0.000038123 0.000040270 0.000019988 3 6 0.000038089 -0.000033664 0.000075767 4 6 -0.011553514 -0.004320983 -0.008712373 5 1 0.000026648 -0.000006350 0.000023455 6 1 0.000039895 0.000002422 0.000022768 7 1 0.000006869 -0.000028407 0.000018523 8 1 -0.000039445 -0.000023137 -0.000115718 9 6 -0.000071738 -0.000002221 -0.000030285 10 1 -0.000014302 0.000013898 -0.000020302 11 1 0.000030097 -0.000014326 -0.000015836 12 6 -0.000268202 -0.000020588 0.000116961 13 1 0.000348075 0.000039012 -0.000093056 14 1 0.000037242 0.000001862 0.000042679 15 6 -0.000261820 0.000100159 0.000214748 16 6 0.011718153 0.004669077 0.008592055 17 6 0.011804666 -0.004972725 0.008707795 18 1 0.000090164 -0.000016605 -0.000033290 19 1 -0.000140862 0.000034934 0.000168986 20 1 0.000037270 0.000016977 -0.000019474 21 1 0.000090087 0.000006554 -0.000028586 22 8 -0.000041504 -0.000121506 -0.000281310 23 8 -0.000045509 0.000046541 -0.000093732 ------------------------------------------------------------------- Cartesian Forces: Max 0.011804666 RMS 0.003680836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014551625 RMS 0.001413265 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -9.90D-06 DEPred=-6.01D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 1.4270D+00 1.3608D-01 Trust test= 1.65D+00 RLast= 4.54D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.00613 0.00890 0.01458 0.01800 Eigenvalues --- 0.02145 0.02465 0.02714 0.02811 0.03229 Eigenvalues --- 0.03420 0.03680 0.03871 0.04225 0.04450 Eigenvalues --- 0.04950 0.05207 0.05993 0.06091 0.06391 Eigenvalues --- 0.07006 0.07200 0.07304 0.07772 0.08389 Eigenvalues --- 0.08997 0.09797 0.10034 0.10127 0.11107 Eigenvalues --- 0.11676 0.11797 0.12146 0.13728 0.15344 Eigenvalues --- 0.15644 0.17821 0.19436 0.24456 0.25790 Eigenvalues --- 0.29390 0.29883 0.30533 0.31505 0.31862 Eigenvalues --- 0.32388 0.32598 0.33095 0.33959 0.34816 Eigenvalues --- 0.35017 0.35243 0.35263 0.35859 0.36398 Eigenvalues --- 0.37152 0.40713 0.43511 0.44867 0.47684 Eigenvalues --- 0.479211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.25577976D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.74483 -2.20526 0.36579 0.17020 -0.07556 Iteration 1 RMS(Cart)= 0.00439344 RMS(Int)= 0.00001869 Iteration 2 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000914 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000914 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65735 -0.00022 0.00035 0.00006 0.00041 2.65776 R2 2.05766 0.00000 0.00002 0.00001 0.00002 2.05768 R3 2.86874 -0.00019 -0.00043 0.00016 -0.00026 2.86847 R4 4.20667 -0.01455 0.00000 0.00000 0.00000 4.20667 R5 2.62764 -0.00078 0.00032 -0.00039 -0.00008 2.62756 R6 2.05530 0.00000 0.00006 0.00000 0.00006 2.05536 R7 2.65957 -0.00036 0.00029 0.00007 0.00036 2.65993 R8 2.05514 0.00000 -0.00006 0.00006 0.00000 2.05514 R9 2.05809 0.00074 -0.00014 0.00003 -0.00012 2.05797 R10 2.87036 0.00036 -0.00049 0.00015 -0.00036 2.87000 R11 4.15739 -0.00914 0.00001 0.00000 0.00000 4.15739 R12 4.75656 -0.00346 0.00460 -0.00040 0.00421 4.76077 R13 5.04107 -0.00173 -0.00019 -0.00092 -0.00110 5.03997 R14 2.07486 0.00002 -0.00006 0.00011 0.00005 2.07491 R15 2.07595 0.00003 -0.00009 0.00000 -0.00009 2.07586 R16 2.94383 -0.00041 0.00091 -0.00033 0.00058 2.94441 R17 2.07518 -0.00029 -0.00041 0.00017 -0.00024 2.07494 R18 2.07533 0.00005 -0.00003 0.00005 0.00002 2.07535 R19 4.47073 -0.00102 0.02147 0.00656 0.02803 4.49877 R20 2.07790 -0.00007 -0.00034 -0.00008 -0.00042 2.07748 R21 2.07331 -0.00003 0.00012 0.00002 0.00014 2.07345 R22 2.68675 0.00046 0.00095 0.00002 0.00097 2.68772 R23 2.68612 0.00026 -0.00081 -0.00012 -0.00093 2.68519 R24 2.67079 0.00120 0.00082 -0.00002 0.00078 2.67157 R25 2.05003 0.00131 0.00033 -0.00026 0.00006 2.05009 R26 2.62846 -0.00015 0.00162 -0.00025 0.00138 2.62983 R27 2.04875 0.00002 0.00018 -0.00020 -0.00003 2.04872 R28 2.62604 0.00000 -0.00046 -0.00040 -0.00087 2.62517 A1 2.06708 -0.00020 -0.00033 0.00001 -0.00032 2.06676 A2 2.07468 0.00025 0.00004 0.00031 0.00035 2.07503 A3 1.73921 -0.00044 0.00157 0.00026 0.00184 1.74105 A4 2.01870 -0.00013 0.00006 -0.00011 -0.00004 2.01866 A5 1.75926 0.00008 -0.00061 0.00011 -0.00050 1.75876 A6 1.67881 0.00053 -0.00056 -0.00081 -0.00138 1.67744 A7 2.05949 -0.00007 0.00036 0.00010 0.00046 2.05994 A8 2.09905 0.00004 -0.00027 0.00000 -0.00027 2.09878 A9 2.10312 0.00000 -0.00043 0.00003 -0.00039 2.10273 A10 2.05896 -0.00027 -0.00087 0.00000 -0.00088 2.05808 A11 2.10354 0.00006 -0.00075 0.00019 -0.00056 2.10298 A12 2.09790 0.00018 0.00067 0.00011 0.00078 2.09869 A13 2.06325 -0.00029 0.00073 0.00010 0.00083 2.06409 A14 2.07758 0.00032 -0.00149 -0.00035 -0.00183 2.07575 A15 1.75010 -0.00066 0.00100 -0.00029 0.00072 1.75082 A16 2.19367 -0.00009 0.00049 -0.00033 0.00016 2.19382 A17 2.01549 -0.00030 0.00001 0.00008 0.00009 2.01558 A18 1.75861 0.00097 -0.00174 -0.00010 -0.00185 1.75676 A19 1.67632 0.00024 0.00210 0.00072 0.00280 1.67912 A20 1.46794 -0.00011 0.00318 0.00100 0.00417 1.47211 A21 1.92151 0.00018 0.00027 -0.00020 0.00006 1.92158 A22 1.88974 -0.00006 0.00048 0.00026 0.00075 1.89049 A23 1.96074 -0.00016 -0.00039 -0.00003 -0.00043 1.96030 A24 1.84352 -0.00003 0.00019 -0.00021 -0.00002 1.84350 A25 1.93722 -0.00013 -0.00007 0.00002 -0.00004 1.93718 A26 1.90674 0.00021 -0.00044 0.00015 -0.00028 1.90646 A27 1.95957 -0.00040 0.00002 0.00009 0.00009 1.95967 A28 1.91684 0.00060 0.00082 0.00049 0.00131 1.91815 A29 1.89385 0.00007 -0.00051 -0.00041 -0.00091 1.89293 A30 1.93680 -0.00037 0.00008 -0.00001 0.00009 1.93689 A31 1.90820 0.00035 -0.00058 -0.00005 -0.00062 1.90758 A32 1.84452 -0.00024 0.00014 -0.00014 -0.00001 1.84452 A33 1.77519 -0.00111 -0.00454 -0.00225 -0.00679 1.76840 A34 1.92180 0.00008 -0.00020 0.00041 0.00021 1.92201 A35 1.91220 -0.00016 -0.00095 0.00012 -0.00083 1.91136 A36 1.91204 -0.00023 0.00057 -0.00027 0.00030 1.91234 A37 1.91885 0.00000 -0.00030 0.00021 -0.00008 1.91876 A38 1.92019 0.00009 0.00098 -0.00026 0.00072 1.92091 A39 1.87824 0.00023 -0.00010 -0.00021 -0.00033 1.87791 A40 1.87237 -0.00092 0.00089 0.00007 0.00097 1.87333 A41 1.86820 -0.00045 0.00141 0.00005 0.00146 1.86966 A42 2.15602 -0.00072 0.00046 0.00003 0.00045 2.15648 A43 1.89226 0.00038 -0.00116 0.00000 -0.00117 1.89108 A44 1.99536 -0.00045 -0.00270 -0.00001 -0.00271 1.99264 A45 1.86421 0.00189 -0.00123 -0.00009 -0.00134 1.86287 A46 1.63419 -0.00040 -0.00147 -0.00031 -0.00179 1.63239 A47 1.86431 -0.00093 0.00272 0.00043 0.00316 1.86747 A48 2.16383 -0.00033 -0.00057 0.00026 -0.00030 2.16353 A49 1.89432 -0.00046 0.00067 -0.00007 0.00061 1.89493 A50 1.99649 0.00034 0.00004 -0.00018 -0.00011 1.99638 A51 0.91228 0.00074 -0.00245 -0.00034 -0.00279 0.90949 A52 1.03965 0.00070 -0.00287 -0.00051 -0.00339 1.03627 A53 1.33143 -0.00244 -0.00144 0.00036 -0.00109 1.33034 A54 1.75494 -0.00178 -0.00350 -0.00005 -0.00358 1.75136 A55 1.87582 0.00010 -0.00071 -0.00012 -0.00087 1.87495 A56 1.87593 -0.00028 0.00001 -0.00016 -0.00015 1.87578 D1 -3.01008 0.00021 0.00028 0.00018 0.00045 -3.00963 D2 -0.08874 0.00006 -0.00151 0.00084 -0.00068 -0.08941 D3 0.66519 0.00040 0.00071 -0.00022 0.00048 0.66567 D4 -2.69665 0.00025 -0.00108 0.00044 -0.00064 -2.69730 D5 -1.12601 -0.00003 0.00041 0.00048 0.00089 -1.12511 D6 1.79534 -0.00019 -0.00138 0.00114 -0.00023 1.79510 D7 -2.81376 -0.00009 0.00340 0.00216 0.00556 -2.80820 D8 1.46204 -0.00012 0.00276 0.00237 0.00513 1.46717 D9 -0.64518 -0.00024 0.00323 0.00202 0.00525 -0.63993 D10 0.84714 0.00012 0.00394 0.00174 0.00568 0.85283 D11 -1.16024 0.00009 0.00330 0.00195 0.00525 -1.15499 D12 3.01573 -0.00003 0.00377 0.00160 0.00537 3.02110 D13 -0.98789 -0.00022 0.00491 0.00207 0.00698 -0.98091 D14 -2.99527 -0.00025 0.00427 0.00228 0.00655 -2.98872 D15 1.18070 -0.00037 0.00474 0.00192 0.00667 1.18737 D16 0.98469 0.00035 -0.00066 -0.00071 -0.00137 0.98332 D17 -3.07896 0.00040 -0.00229 -0.00059 -0.00287 -3.08183 D18 -1.03976 0.00041 -0.00216 -0.00080 -0.00295 -1.04271 D19 3.10718 0.00002 -0.00069 -0.00058 -0.00127 3.10592 D20 -0.95646 0.00008 -0.00232 -0.00045 -0.00277 -0.95923 D21 1.08273 0.00009 -0.00218 -0.00066 -0.00285 1.07988 D22 -1.12253 0.00005 -0.00092 -0.00088 -0.00179 -1.12432 D23 1.09701 0.00011 -0.00254 -0.00076 -0.00329 1.09372 D24 3.13620 0.00012 -0.00241 -0.00097 -0.00337 3.13283 D25 0.00949 -0.00009 -0.00042 -0.00064 -0.00106 0.00843 D26 2.92386 -0.00017 -0.00501 0.00082 -0.00419 2.91967 D27 -2.91132 0.00006 0.00136 -0.00130 0.00005 -2.91127 D28 0.00305 -0.00002 -0.00323 0.00016 -0.00307 -0.00002 D29 3.01455 0.00030 -0.00184 0.00021 -0.00163 3.01292 D30 -0.66990 -0.00032 -0.00329 -0.00009 -0.00337 -0.67327 D31 1.12584 -0.00033 -0.00066 0.00048 -0.00018 1.12565 D32 1.15785 -0.00025 0.00037 0.00080 0.00116 1.15901 D33 0.09942 0.00041 0.00292 -0.00126 0.00166 0.10108 D34 2.69815 -0.00022 0.00147 -0.00155 -0.00008 2.69808 D35 -1.78929 -0.00023 0.00410 -0.00099 0.00311 -1.78618 D36 -1.75728 -0.00015 0.00512 -0.00066 0.00446 -1.75282 D37 0.61922 0.00039 0.00700 0.00186 0.00886 0.62808 D38 2.78296 0.00007 0.00774 0.00227 0.01001 2.79297 D39 -1.49186 0.00015 0.00806 0.00214 0.01020 -1.48166 D40 -3.05088 -0.00022 0.00582 0.00158 0.00741 -3.04346 D41 -0.88714 -0.00054 0.00656 0.00199 0.00856 -0.87857 D42 1.12123 -0.00046 0.00688 0.00186 0.00875 1.12998 D43 -1.21866 0.00093 0.00495 0.00186 0.00680 -1.21186 D44 0.94508 0.00061 0.00568 0.00227 0.00795 0.95303 D45 2.95345 0.00070 0.00601 0.00213 0.00814 2.96158 D46 -1.61203 0.00046 0.00488 0.00173 0.00663 -1.60540 D47 0.55171 0.00014 0.00561 0.00214 0.00778 0.55949 D48 2.56008 0.00022 0.00594 0.00201 0.00796 2.56804 D49 -0.98702 -0.00015 -0.00014 -0.00063 -0.00077 -0.98779 D50 1.04095 -0.00039 -0.00034 -0.00057 -0.00092 1.04002 D51 -3.10883 0.00006 -0.00069 -0.00060 -0.00129 -3.11012 D52 -1.08085 -0.00018 -0.00089 -0.00055 -0.00145 -1.08230 D53 1.12505 0.00010 -0.00088 -0.00086 -0.00174 1.12331 D54 -3.13017 -0.00014 -0.00109 -0.00080 -0.00189 -3.13206 D55 -2.41900 -0.00016 -0.00247 -0.00089 -0.00337 -2.42237 D56 -0.29358 0.00014 -0.00173 -0.00066 -0.00238 -0.29596 D57 0.01872 -0.00007 -0.00635 -0.00262 -0.00897 0.00975 D58 -2.13388 -0.00028 -0.00750 -0.00332 -0.01081 -2.14469 D59 2.12152 0.00001 -0.00738 -0.00311 -0.01048 2.11104 D60 2.17858 -0.00005 -0.00634 -0.00289 -0.00923 2.16934 D61 0.02598 -0.00027 -0.00749 -0.00359 -0.01107 0.01491 D62 -2.00181 0.00002 -0.00737 -0.00338 -0.01075 -2.01255 D63 -2.07868 -0.00003 -0.00640 -0.00304 -0.00944 -2.08812 D64 2.05191 -0.00024 -0.00756 -0.00373 -0.01128 2.04063 D65 0.02412 0.00004 -0.00743 -0.00352 -0.01095 0.01317 D66 -0.60226 0.00035 -0.00321 -0.00108 -0.00428 -0.60654 D67 1.57469 0.00001 -0.00254 -0.00061 -0.00316 1.57154 D68 -2.64178 0.00010 -0.00310 -0.00076 -0.00385 -2.64563 D69 0.41875 -0.00020 0.00228 0.00079 0.00308 0.42182 D70 0.90340 0.00000 0.00322 0.00110 0.00433 0.90773 D71 -0.26772 0.00145 0.00381 0.00085 0.00464 -0.26309 D72 2.19323 0.00018 0.00960 0.00392 0.01351 2.20674 D73 -1.97571 0.00017 0.00855 0.00463 0.01318 -1.96252 D74 0.11555 0.00041 0.00950 0.00430 0.01381 0.12936 D75 -2.19718 0.00001 -0.00775 -0.00357 -0.01131 -2.20850 D76 1.97100 0.00000 -0.00849 -0.00373 -0.01222 1.95877 D77 -0.11941 -0.00018 -0.00863 -0.00371 -0.01234 -0.13175 D78 0.00142 -0.00014 0.00015 0.00064 0.00079 0.00221 D79 -1.85675 -0.00095 0.00336 0.00099 0.00435 -1.85240 D80 2.00574 -0.00048 0.00301 0.00106 0.00407 2.00981 D81 1.86647 0.00180 0.00435 0.00053 0.00486 1.87133 D82 0.00831 0.00100 0.00756 0.00087 0.00842 0.01672 D83 -2.41239 0.00146 0.00720 0.00094 0.00814 -2.40425 D84 -2.01060 0.00066 -0.00137 0.00055 -0.00082 -2.01143 D85 2.41442 -0.00014 0.00184 0.00089 0.00274 2.41716 D86 -0.00628 0.00032 0.00149 0.00097 0.00246 -0.00382 D87 -2.32875 -0.00077 -0.00276 0.00011 -0.00263 -2.33138 D88 -1.37154 -0.00020 -0.00503 -0.00028 -0.00527 -1.37681 D89 1.58628 0.00014 0.00261 0.00009 0.00268 1.58895 D90 2.54349 0.00071 0.00033 -0.00031 0.00004 2.54353 D91 -1.93669 0.00103 0.00328 0.00162 0.00490 -1.93179 D92 0.07804 -0.00009 0.00447 0.00172 0.00619 0.08424 D93 2.55879 -0.00128 0.00075 0.00176 0.00251 2.56130 D94 1.93623 0.00107 -0.00649 -0.00318 -0.00967 1.92655 D95 -0.06803 -0.00043 -0.00677 -0.00326 -0.01003 -0.07806 D96 -2.56489 0.00025 -0.00676 -0.00339 -0.01015 -2.57504 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.023718 0.001800 NO RMS Displacement 0.004395 0.001200 NO Predicted change in Energy=-3.728035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043674 -1.357429 0.314072 2 6 0 0.724625 -0.710336 1.521349 3 6 0 0.717061 0.680017 1.535236 4 6 0 1.019352 1.352744 0.336352 5 1 0 0.930564 -2.439081 0.260282 6 1 0 0.295767 -1.272614 2.347729 7 1 0 0.282289 1.221154 2.372416 8 1 0 0.896685 2.434444 0.306942 9 6 0 2.123648 -0.764549 -0.572642 10 1 0 2.029208 -1.154899 -1.594555 11 1 0 3.099279 -1.116303 -0.210551 12 6 0 2.105147 0.793443 -0.566311 13 1 0 1.986156 1.189244 -1.583565 14 1 0 3.076254 1.166485 -0.214321 15 6 0 -2.512248 -0.012065 0.205640 16 6 0 -0.677738 0.716860 -0.910855 17 6 0 -0.676977 -0.696681 -0.934198 18 1 0 -3.549694 -0.010119 -0.158064 19 1 0 -0.384036 1.330726 -1.755740 20 1 0 -0.370025 -1.288110 -1.789384 21 1 0 -2.496837 -0.030096 1.302607 22 8 0 -1.830986 -1.150138 -0.307731 23 8 0 -1.838175 1.143893 -0.272334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406427 0.000000 3 C 2.397729 1.390443 0.000000 4 C 2.710373 2.397370 1.407575 0.000000 5 H 1.088880 2.149711 3.376369 3.793627 0.000000 6 H 2.168483 1.087648 2.156479 3.385516 2.474075 7 H 3.386086 2.156533 1.087532 2.169363 4.275359 8 H 3.794728 3.375505 2.149183 1.089031 4.873867 9 C 1.517930 2.518929 2.916918 2.555126 2.218393 10 H 2.157581 3.407115 3.858010 3.322120 2.509296 11 H 2.135154 2.967030 3.456806 3.274353 2.583554 12 C 2.555004 2.919849 2.521141 1.518739 3.537246 13 H 3.312830 3.852318 3.405413 2.155811 4.204616 14 H 3.283402 3.473496 2.977146 2.137470 4.222481 15 C 3.803464 3.563148 3.560230 3.788402 4.212641 16 C 2.960807 3.149465 2.816058 2.199997 3.730706 17 C 2.226073 2.827434 3.152260 2.948214 2.654605 18 H 4.810112 4.645485 4.642063 4.793540 5.113470 19 H 3.680849 4.016762 3.530773 2.519292 4.472579 20 H 2.535326 3.534548 4.013525 3.663772 2.686522 21 H 3.908226 3.299757 3.299623 3.899934 4.317028 22 O 2.948436 3.173343 3.638480 3.847556 3.100027 23 O 3.860769 3.636401 3.164131 2.929092 4.559309 6 7 8 9 10 6 H 0.000000 7 H 2.493927 0.000000 8 H 4.274131 2.473002 0.000000 9 C 3.482505 4.000873 3.537325 0.000000 10 H 4.308164 4.943098 4.216833 1.097997 0.000000 11 H 3.798540 4.480051 4.210348 1.098497 1.749860 12 C 4.004257 3.484518 2.217169 1.558115 2.204334 13 H 4.936925 4.307431 2.512267 2.204128 2.344564 14 H 4.499379 3.807944 2.574871 2.182830 2.896580 15 C 3.749998 3.745022 4.197201 4.760619 5.017130 16 C 3.940062 3.457721 2.629055 3.186962 3.361321 17 C 3.471163 3.941063 3.717632 2.824682 2.823025 18 H 4.760301 4.754309 5.095332 5.738279 5.873514 19 H 4.906931 4.183021 2.667039 3.475396 3.468149 20 H 4.190373 4.903315 4.456069 2.823647 2.410814 21 H 3.230290 3.230118 4.310603 5.040324 5.490338 22 O 3.404342 4.155977 4.546124 3.982208 4.069033 23 O 4.154269 3.390729 3.079049 4.407764 4.689282 11 12 13 14 15 11 H 0.000000 12 C 2.182199 0.000000 13 H 2.905126 1.098008 0.000000 14 H 2.282908 1.098229 1.750331 0.000000 15 C 5.734265 4.750272 4.987989 5.726841 0.000000 16 C 4.256380 2.805178 2.787833 3.844448 2.267890 17 C 3.867797 3.177423 3.327261 4.251630 2.266308 18 H 6.740566 5.726220 5.840903 6.729840 1.099353 19 H 4.528691 2.810595 2.380645 3.791643 3.190515 20 H 3.815534 3.457636 3.425089 4.514721 3.193357 21 H 5.897967 5.034812 5.469370 5.898494 1.097224 22 O 4.931338 4.397443 4.655215 5.427382 1.422279 23 O 5.430539 3.969764 4.043129 4.914824 1.420941 16 17 18 19 20 16 C 0.000000 17 C 1.413734 0.000000 18 H 3.056685 3.053891 0.000000 19 H 1.084861 2.207063 3.791019 0.000000 20 H 2.210522 1.084136 3.795360 2.619090 0.000000 21 H 2.960825 2.959649 1.800685 3.958441 3.958073 22 O 2.275834 1.389179 2.067850 3.216377 2.085362 23 O 1.391647 2.274678 2.067389 2.085647 3.220488 21 22 23 21 H 0.000000 22 O 2.071483 0.000000 23 O 2.071841 2.294316 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062886 -1.357079 0.257649 2 6 0 0.814046 -0.703740 1.478004 3 6 0 0.808582 0.686672 1.485457 4 6 0 1.042401 1.353197 0.267943 5 1 0 0.945878 -2.438843 0.215744 6 1 0 0.432656 -1.261475 2.330326 7 1 0 0.422932 1.232399 2.343468 8 1 0 0.919257 2.434889 0.240277 9 6 0 2.090902 -0.769825 -0.692313 10 1 0 1.937777 -1.165022 -1.705215 11 1 0 3.085326 -1.120995 -0.384911 12 6 0 2.074242 0.788201 -0.692603 13 1 0 1.897605 1.179197 -1.703317 14 1 0 3.064247 1.161775 -0.398594 15 6 0 -2.492161 -0.007956 0.346234 16 6 0 -0.723868 0.713313 -0.876972 17 6 0 -0.725759 -0.700325 -0.893361 18 1 0 -3.548716 -0.006522 0.042481 19 1 0 -0.478423 1.322708 -1.740289 20 1 0 -0.468796 -1.296276 -1.761788 21 1 0 -2.414021 -0.020673 1.440598 22 8 0 -1.842450 -1.149335 -0.199668 23 8 0 -1.845469 1.144848 -0.175209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9377957 1.0055993 0.9387865 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6014416997 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.17D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002951 -0.000266 0.000492 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492886209 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0096 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 -0.011836341 0.004479483 -0.008529271 2 6 -0.000086481 0.000076227 0.000017619 3 6 -0.000192826 -0.000154164 -0.000042060 4 6 -0.011728444 -0.004278536 -0.008761696 5 1 0.000038132 -0.000006036 0.000017316 6 1 0.000061858 -0.000018439 0.000019229 7 1 0.000109732 0.000031650 0.000036072 8 1 0.000007288 0.000010514 -0.000020622 9 6 -0.000038449 0.000158644 -0.000042538 10 1 -0.000011712 -0.000009798 -0.000019365 11 1 0.000032758 -0.000036122 -0.000011836 12 6 -0.000183952 -0.000160372 0.000061694 13 1 0.000231155 0.000048918 -0.000119697 14 1 0.000031479 0.000032203 0.000030357 15 6 -0.000257510 -0.000168226 0.000232633 16 6 0.011471490 0.004739014 0.008719901 17 6 0.012094774 -0.004775680 0.008650767 18 1 0.000074486 -0.000004521 -0.000034171 19 1 0.000070367 -0.000069611 0.000184811 20 1 -0.000059703 0.000016149 -0.000034309 21 1 0.000079932 0.000016605 -0.000031590 22 8 -0.000126293 -0.000028947 -0.000118729 23 8 0.000218261 0.000101046 -0.000204513 ------------------------------------------------------------------- Cartesian Forces: Max 0.012094774 RMS 0.003691289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014629870 RMS 0.001425259 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.05D-05 DEPred=-3.73D-06 R= 2.82D+00 TightC=F SS= 1.41D+00 RLast= 7.02D-02 DXNew= 1.4270D+00 2.1062D-01 Trust test= 2.82D+00 RLast= 7.02D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00553 0.00883 0.01356 0.01866 Eigenvalues --- 0.02142 0.02607 0.02734 0.02771 0.03068 Eigenvalues --- 0.03469 0.03683 0.03891 0.04247 0.04393 Eigenvalues --- 0.05091 0.05171 0.06038 0.06141 0.06233 Eigenvalues --- 0.06965 0.07205 0.07303 0.07832 0.08398 Eigenvalues --- 0.08904 0.09736 0.10018 0.10110 0.11053 Eigenvalues --- 0.11687 0.11801 0.12152 0.13752 0.15327 Eigenvalues --- 0.15658 0.17902 0.19399 0.24454 0.25856 Eigenvalues --- 0.29556 0.29927 0.30550 0.31509 0.32091 Eigenvalues --- 0.32388 0.32587 0.33100 0.33953 0.34812 Eigenvalues --- 0.34984 0.35243 0.35264 0.35529 0.36756 Eigenvalues --- 0.37125 0.42086 0.43537 0.44862 0.45285 Eigenvalues --- 0.478801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.23415097D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.38428 -2.61754 1.37584 -0.10145 -0.04114 Iteration 1 RMS(Cart)= 0.00422761 RMS(Int)= 0.00001681 Iteration 2 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000760 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65776 -0.00022 0.00042 0.00009 0.00051 2.65828 R2 2.05768 0.00000 0.00002 0.00000 0.00001 2.05770 R3 2.86847 -0.00013 -0.00008 0.00020 0.00013 2.86860 R4 4.20667 -0.01463 0.00000 0.00000 0.00000 4.20667 R5 2.62756 -0.00079 -0.00046 0.00019 -0.00028 2.62728 R6 2.05536 0.00000 0.00002 0.00003 0.00005 2.05541 R7 2.65993 -0.00038 0.00044 0.00008 0.00052 2.66045 R8 2.05514 0.00000 0.00002 -0.00002 0.00000 2.05514 R9 2.05797 0.00075 -0.00008 0.00002 -0.00006 2.05791 R10 2.87000 0.00044 -0.00018 0.00010 -0.00009 2.86991 R11 4.15739 -0.00927 0.00000 0.00000 0.00000 4.15739 R12 4.76077 -0.00352 0.00189 -0.00124 0.00065 4.76142 R13 5.03997 -0.00170 -0.00102 -0.00068 -0.00169 5.03829 R14 2.07491 0.00002 0.00012 -0.00002 0.00011 2.07502 R15 2.07586 0.00004 0.00007 -0.00002 0.00004 2.07590 R16 2.94441 -0.00048 -0.00006 0.00004 -0.00001 2.94440 R17 2.07494 -0.00026 0.00006 -0.00002 0.00004 2.07498 R18 2.07535 0.00005 0.00022 -0.00005 0.00016 2.07552 R19 4.49877 -0.00110 0.02053 0.00335 0.02389 4.52265 R20 2.07748 -0.00006 -0.00054 -0.00003 -0.00057 2.07691 R21 2.07345 -0.00003 -0.00012 0.00006 -0.00006 2.07339 R22 2.68772 0.00030 0.00098 -0.00048 0.00051 2.68822 R23 2.68519 0.00041 -0.00005 0.00035 0.00030 2.68549 R24 2.67157 0.00110 0.00131 -0.00017 0.00113 2.67271 R25 2.05009 0.00132 -0.00006 -0.00010 -0.00017 2.04992 R26 2.62983 -0.00034 0.00039 -0.00028 0.00011 2.62995 R27 2.04872 0.00000 -0.00003 0.00003 0.00000 2.04872 R28 2.62517 0.00008 -0.00056 0.00025 -0.00032 2.62485 A1 2.06676 -0.00020 -0.00015 -0.00002 -0.00019 2.06658 A2 2.07503 0.00027 0.00037 0.00000 0.00036 2.07539 A3 1.74105 -0.00048 0.00143 0.00017 0.00161 1.74266 A4 2.01866 -0.00014 -0.00023 -0.00001 -0.00023 2.01843 A5 1.75876 0.00012 0.00033 0.00020 0.00053 1.75929 A6 1.67744 0.00051 -0.00178 -0.00030 -0.00209 1.67535 A7 2.05994 -0.00009 0.00041 -0.00005 0.00036 2.06030 A8 2.09878 0.00003 0.00001 -0.00025 -0.00023 2.09855 A9 2.10273 0.00003 -0.00015 0.00025 0.00010 2.10283 A10 2.05808 -0.00025 -0.00038 0.00008 -0.00031 2.05777 A11 2.10298 0.00011 -0.00025 0.00040 0.00016 2.10314 A12 2.09869 0.00012 0.00070 -0.00024 0.00047 2.09916 A13 2.06409 -0.00031 0.00071 -0.00013 0.00057 2.06466 A14 2.07575 0.00034 -0.00147 -0.00035 -0.00181 2.07393 A15 1.75082 -0.00069 0.00024 -0.00019 0.00006 1.75088 A16 2.19382 -0.00011 -0.00004 -0.00006 -0.00011 2.19372 A17 2.01558 -0.00030 0.00003 0.00014 0.00017 2.01576 A18 1.75676 0.00100 -0.00083 0.00024 -0.00059 1.75617 A19 1.67912 0.00025 0.00195 0.00061 0.00255 1.68167 A20 1.47211 -0.00012 0.00289 0.00056 0.00344 1.47555 A21 1.92158 0.00016 -0.00005 -0.00024 -0.00028 1.92129 A22 1.89049 -0.00007 0.00051 0.00007 0.00059 1.89108 A23 1.96030 -0.00015 -0.00019 0.00005 -0.00015 1.96015 A24 1.84350 -0.00003 -0.00018 -0.00014 -0.00032 1.84318 A25 1.93718 -0.00012 -0.00006 0.00017 0.00012 1.93730 A26 1.90646 0.00023 -0.00001 0.00007 0.00006 1.90652 A27 1.95967 -0.00041 0.00028 0.00002 0.00029 1.95996 A28 1.91815 0.00060 0.00146 0.00019 0.00164 1.91979 A29 1.89293 0.00007 -0.00093 -0.00039 -0.00131 1.89162 A30 1.93689 -0.00036 -0.00001 0.00013 0.00013 1.93702 A31 1.90758 0.00036 -0.00045 0.00011 -0.00033 1.90725 A32 1.84452 -0.00023 -0.00044 -0.00009 -0.00053 1.84399 A33 1.76840 -0.00112 -0.00586 -0.00154 -0.00740 1.76100 A34 1.92201 0.00007 0.00141 -0.00051 0.00090 1.92291 A35 1.91136 -0.00014 -0.00065 -0.00021 -0.00086 1.91050 A36 1.91234 -0.00023 -0.00026 0.00034 0.00008 1.91243 A37 1.91876 0.00002 -0.00004 0.00016 0.00013 1.91889 A38 1.92091 0.00009 -0.00018 0.00052 0.00035 1.92126 A39 1.87791 0.00019 -0.00032 -0.00028 -0.00064 1.87728 A40 1.87333 -0.00093 0.00052 0.00008 0.00060 1.87393 A41 1.86966 -0.00048 0.00149 0.00016 0.00165 1.87132 A42 2.15648 -0.00079 -0.00017 0.00013 -0.00005 2.15642 A43 1.89108 0.00040 -0.00055 -0.00016 -0.00072 1.89036 A44 1.99264 -0.00039 -0.00146 0.00038 -0.00107 1.99157 A45 1.86287 0.00194 -0.00084 0.00005 -0.00080 1.86207 A46 1.63239 -0.00038 -0.00020 0.00002 -0.00018 1.63221 A47 1.86747 -0.00100 0.00282 0.00024 0.00307 1.87054 A48 2.16353 -0.00033 -0.00080 -0.00002 -0.00082 2.16272 A49 1.89493 -0.00046 0.00015 0.00001 0.00015 1.89508 A50 1.99638 0.00034 -0.00043 -0.00020 -0.00064 1.99574 A51 0.90949 0.00076 -0.00168 -0.00009 -0.00178 0.90771 A52 1.03627 0.00073 -0.00222 -0.00023 -0.00245 1.03382 A53 1.33034 -0.00249 -0.00026 0.00052 0.00027 1.33061 A54 1.75136 -0.00176 -0.00185 0.00069 -0.00118 1.75018 A55 1.87495 0.00010 -0.00058 -0.00009 -0.00071 1.87424 A56 1.87578 -0.00027 -0.00017 0.00002 -0.00018 1.87560 D1 -3.00963 0.00021 -0.00034 0.00024 -0.00010 -3.00973 D2 -0.08941 0.00007 0.00102 0.00004 0.00106 -0.08836 D3 0.66567 0.00038 -0.00023 0.00032 0.00008 0.66575 D4 -2.69730 0.00024 0.00113 0.00012 0.00124 -2.69606 D5 -1.12511 -0.00002 0.00089 0.00057 0.00147 -1.12365 D6 1.79510 -0.00015 0.00225 0.00037 0.00263 1.79773 D7 -2.80820 -0.00008 0.00495 0.00096 0.00591 -2.80229 D8 1.46717 -0.00009 0.00490 0.00121 0.00611 1.47328 D9 -0.63993 -0.00023 0.00470 0.00104 0.00574 -0.63419 D10 0.85283 0.00011 0.00504 0.00104 0.00608 0.85891 D11 -1.15499 0.00010 0.00499 0.00129 0.00628 -1.14871 D12 3.02110 -0.00004 0.00479 0.00113 0.00591 3.02701 D13 -0.98091 -0.00026 0.00566 0.00098 0.00664 -0.97427 D14 -2.98872 -0.00027 0.00561 0.00123 0.00684 -2.98189 D15 1.18737 -0.00041 0.00540 0.00106 0.00647 1.19383 D16 0.98332 0.00035 -0.00189 -0.00010 -0.00199 0.98133 D17 -3.08183 0.00042 -0.00309 -0.00010 -0.00320 -3.08503 D18 -1.04271 0.00042 -0.00301 -0.00026 -0.00326 -1.04597 D19 3.10592 0.00002 -0.00148 -0.00001 -0.00149 3.10443 D20 -0.95923 0.00009 -0.00269 -0.00001 -0.00270 -0.96193 D21 1.07988 0.00009 -0.00261 -0.00016 -0.00276 1.07713 D22 -1.12432 0.00004 -0.00213 -0.00006 -0.00218 -1.12650 D23 1.09372 0.00012 -0.00333 -0.00006 -0.00339 1.09033 D24 3.13283 0.00012 -0.00325 -0.00021 -0.00345 3.12938 D25 0.00843 -0.00009 -0.00091 -0.00077 -0.00168 0.00675 D26 2.91967 -0.00014 -0.00038 0.00033 -0.00005 2.91963 D27 -2.91127 0.00005 -0.00229 -0.00050 -0.00279 -2.91406 D28 -0.00002 0.00000 -0.00176 0.00060 -0.00116 -0.00119 D29 3.01292 0.00034 -0.00042 0.00054 0.00012 3.01303 D30 -0.67327 -0.00029 -0.00184 -0.00008 -0.00191 -0.67518 D31 1.12565 -0.00031 0.00016 0.00042 0.00057 1.12622 D32 1.15901 -0.00025 0.00100 0.00037 0.00137 1.16039 D33 0.10108 0.00038 -0.00082 -0.00064 -0.00146 0.09962 D34 2.69808 -0.00024 -0.00223 -0.00126 -0.00349 2.69458 D35 -1.78618 -0.00026 -0.00024 -0.00077 -0.00101 -1.78719 D36 -1.75282 -0.00020 0.00061 -0.00081 -0.00021 -1.75303 D37 0.62808 0.00036 0.00619 0.00142 0.00761 0.63569 D38 2.79297 0.00004 0.00745 0.00175 0.00920 2.80217 D39 -1.48166 0.00012 0.00720 0.00153 0.00873 -1.47294 D40 -3.04346 -0.00026 0.00503 0.00074 0.00578 -3.03769 D41 -0.87857 -0.00058 0.00630 0.00106 0.00737 -0.87120 D42 1.12998 -0.00049 0.00605 0.00085 0.00690 1.13687 D43 -1.21186 0.00093 0.00512 0.00137 0.00649 -1.20537 D44 0.95303 0.00061 0.00638 0.00169 0.00808 0.96112 D45 2.96158 0.00069 0.00613 0.00148 0.00761 2.96919 D46 -1.60540 0.00046 0.00489 0.00125 0.00615 -1.59925 D47 0.55949 0.00014 0.00615 0.00158 0.00774 0.56723 D48 2.56804 0.00023 0.00590 0.00136 0.00727 2.57531 D49 -0.98779 -0.00017 -0.00120 -0.00003 -0.00122 -0.98902 D50 1.04002 -0.00040 -0.00083 -0.00010 -0.00093 1.03909 D51 -3.11012 0.00006 -0.00176 0.00010 -0.00166 -3.11178 D52 -1.08230 -0.00017 -0.00140 0.00003 -0.00137 -1.08367 D53 1.12331 0.00009 -0.00213 -0.00027 -0.00240 1.12092 D54 -3.13206 -0.00015 -0.00177 -0.00034 -0.00211 -3.13416 D55 -2.42237 -0.00015 -0.00223 -0.00051 -0.00273 -2.42510 D56 -0.29596 0.00014 -0.00185 -0.00054 -0.00238 -0.29834 D57 0.00975 -0.00006 -0.00702 -0.00178 -0.00879 0.00096 D58 -2.14469 -0.00027 -0.00912 -0.00214 -0.01125 -2.15593 D59 2.11104 0.00001 -0.00831 -0.00218 -0.01048 2.10055 D60 2.16934 -0.00005 -0.00727 -0.00192 -0.00919 2.16016 D61 0.01491 -0.00026 -0.00937 -0.00228 -0.01164 0.00327 D62 -2.01255 0.00001 -0.00856 -0.00232 -0.01088 -2.02343 D63 -2.08812 -0.00002 -0.00752 -0.00195 -0.00947 -2.09759 D64 2.04063 -0.00023 -0.00962 -0.00231 -0.01193 2.02870 D65 0.01317 0.00004 -0.00881 -0.00235 -0.01116 0.00201 D66 -0.60654 0.00035 -0.00330 -0.00087 -0.00417 -0.61070 D67 1.57154 0.00000 -0.00190 -0.00062 -0.00252 1.56902 D68 -2.64563 0.00010 -0.00270 -0.00046 -0.00315 -2.64878 D69 0.42182 -0.00019 0.00228 0.00070 0.00297 0.42480 D70 0.90773 0.00000 0.00317 0.00090 0.00407 0.91180 D71 -0.26309 0.00150 0.00316 0.00084 0.00398 -0.25911 D72 2.20674 0.00016 0.00960 0.00340 0.01300 2.21974 D73 -1.96252 0.00017 0.01090 0.00274 0.01364 -1.94888 D74 0.12936 0.00041 0.01047 0.00328 0.01375 0.14311 D75 -2.20850 0.00000 -0.00776 -0.00296 -0.01072 -2.21921 D76 1.95877 0.00000 -0.00923 -0.00287 -0.01210 1.94667 D77 -0.13175 -0.00019 -0.00889 -0.00319 -0.01207 -0.14382 D78 0.00221 -0.00013 0.00144 0.00002 0.00146 0.00366 D79 -1.85240 -0.00100 0.00278 -0.00003 0.00274 -1.84965 D80 2.00981 -0.00053 0.00436 0.00033 0.00469 2.01451 D81 1.87133 0.00181 0.00317 -0.00072 0.00243 1.87376 D82 0.01672 0.00093 0.00450 -0.00077 0.00372 0.02045 D83 -2.40425 0.00140 0.00608 -0.00041 0.00567 -2.39858 D84 -2.01143 0.00071 -0.00029 -0.00013 -0.00042 -2.01185 D85 2.41716 -0.00016 0.00105 -0.00018 0.00087 2.41802 D86 -0.00382 0.00031 0.00263 0.00018 0.00281 -0.00101 D87 -2.33138 -0.00077 -0.00097 0.00031 -0.00066 -2.33205 D88 -1.37681 -0.00020 -0.00274 -0.00003 -0.00275 -1.37956 D89 1.58895 0.00010 0.00229 -0.00011 0.00218 1.59113 D90 2.54353 0.00068 0.00052 -0.00045 0.00009 2.54362 D91 -1.93179 0.00105 0.00285 0.00177 0.00461 -1.92718 D92 0.08424 -0.00008 0.00394 0.00186 0.00580 0.09004 D93 2.56130 -0.00129 0.00142 0.00230 0.00371 2.56501 D94 1.92655 0.00109 -0.00754 -0.00199 -0.00954 1.91702 D95 -0.07806 -0.00043 -0.00808 -0.00217 -0.01025 -0.08831 D96 -2.57504 0.00026 -0.00647 -0.00192 -0.00839 -2.58343 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.022852 0.001800 NO RMS Displacement 0.004230 0.001200 NO Predicted change in Energy=-2.236095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041944 -1.356514 0.314971 2 6 0 0.723656 -0.707903 1.521949 3 6 0 0.715289 0.682311 1.534537 4 6 0 1.018182 1.353845 0.334813 5 1 0 0.929348 -2.438311 0.262899 6 1 0 0.296857 -1.269762 2.349713 7 1 0 0.280995 1.224131 2.371524 8 1 0 0.895302 2.435432 0.303429 9 6 0 2.120836 -0.764681 -0.573876 10 1 0 2.021410 -1.152161 -1.596469 11 1 0 3.096862 -1.120370 -0.216654 12 6 0 2.107019 0.793329 -0.563340 13 1 0 1.997277 1.192452 -1.580359 14 1 0 3.076910 1.162114 -0.203329 15 6 0 -2.510492 -0.014110 0.206577 16 6 0 -0.678287 0.716639 -0.912565 17 6 0 -0.677239 -0.697497 -0.936231 18 1 0 -3.550715 -0.011919 -0.148174 19 1 0 -0.385438 1.330659 -1.757522 20 1 0 -0.367560 -1.287948 -1.791113 21 1 0 -2.484744 -0.034163 1.303285 22 8 0 -1.834008 -1.151380 -0.315560 23 8 0 -1.840410 1.142399 -0.276132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406699 0.000000 3 C 2.398094 1.390296 0.000000 4 C 2.710535 2.397258 1.407850 0.000000 5 H 1.088887 2.149844 3.376562 3.793878 0.000000 6 H 2.168607 1.087674 2.156429 3.385771 2.473933 7 H 3.386471 2.156498 1.087533 2.169899 4.275529 8 H 3.794798 3.375620 2.149760 1.088998 4.874031 9 C 1.517999 2.519488 2.918005 2.555331 2.218304 10 H 2.157479 3.406768 3.856739 3.319093 2.510783 11 H 2.135667 2.970686 3.462401 3.278226 2.581677 12 C 2.554924 2.918189 2.519986 1.518692 3.537383 13 H 3.316951 3.854579 3.406805 2.156979 4.209574 14 H 3.279208 3.465741 2.971135 2.136520 4.218111 15 C 3.799158 3.559672 3.557267 3.786725 4.208613 16 C 2.960406 3.149861 2.816300 2.199998 3.730941 17 C 2.226073 2.829358 3.153998 2.949239 2.655083 18 H 4.807802 4.641546 4.638132 4.793058 5.111489 19 H 3.681513 4.017556 3.531233 2.519633 4.473913 20 H 2.535151 3.536041 4.014278 3.663183 2.687800 21 H 3.893958 3.285661 3.287404 3.890372 4.303296 22 O 2.951398 3.180370 3.644749 3.851509 3.102731 23 O 3.860302 3.637464 3.165723 2.930786 4.558903 6 7 8 9 10 6 H 0.000000 7 H 2.494039 0.000000 8 H 4.274795 2.474194 0.000000 9 C 3.482725 4.001971 3.537276 0.000000 10 H 4.308163 4.941738 4.212904 1.098054 0.000000 11 H 3.801130 4.486029 4.214390 1.098521 1.749713 12 C 4.002363 3.483301 2.217217 1.558107 2.204453 13 H 4.939574 4.308597 2.511575 2.204234 2.344792 14 H 4.490071 3.801428 2.576346 2.182642 2.900136 15 C 3.748453 3.743346 4.196316 4.756224 5.008420 16 C 3.941973 3.458759 2.628511 3.184982 3.353879 17 C 3.474734 3.943617 3.718184 2.822240 2.815198 18 H 4.756618 4.749600 5.095149 5.737104 5.869096 19 H 4.908879 4.183838 2.666147 3.474604 3.461683 20 H 4.193831 4.904968 4.454827 2.819146 2.400729 21 H 3.218543 3.220831 4.303873 5.026804 5.473931 22 O 3.414422 4.163737 4.549450 3.982091 4.062632 23 O 4.157101 3.393688 3.080900 4.406481 4.682088 11 12 13 14 15 11 H 0.000000 12 C 2.182251 0.000000 13 H 2.901366 1.098031 0.000000 14 H 2.282610 1.098316 1.750069 0.000000 15 C 5.731087 4.750384 4.996890 5.724560 0.000000 16 C 4.255660 2.808161 2.798390 3.847462 2.267918 17 C 3.865288 3.180205 3.337641 4.253109 2.265799 18 H 6.739705 5.729812 5.855073 6.731034 1.099052 19 H 4.528600 2.815517 2.393285 3.798918 3.190916 20 H 3.809097 3.458711 3.433548 4.515333 3.194619 21 H 5.885948 5.025269 5.468866 5.884978 1.097193 22 O 4.931959 4.401702 4.666048 5.429730 1.422547 23 O 5.431419 3.973227 4.053560 4.917898 1.421102 16 17 18 19 20 16 C 0.000000 17 C 1.414335 0.000000 18 H 3.060382 3.057436 0.000000 19 H 1.084773 2.207506 3.796248 0.000000 20 H 2.210603 1.084138 3.802628 2.618883 0.000000 21 H 2.955839 2.953391 1.800978 3.954537 3.953447 22 O 2.276313 1.389013 2.067238 3.215295 2.084797 23 O 1.391707 2.274624 2.067358 2.084923 3.220410 21 22 23 21 H 0.000000 22 O 2.071784 0.000000 23 O 2.072202 2.294126 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060700 -1.356043 0.265658 2 6 0 0.814844 -0.694409 1.482455 3 6 0 0.810225 0.695879 1.481277 4 6 0 1.043980 1.354433 0.259104 5 1 0 0.942922 -2.437997 0.231326 6 1 0 0.435907 -1.246707 2.339431 7 1 0 0.426723 1.247313 2.336598 8 1 0 0.921809 2.435982 0.223876 9 6 0 2.087112 -0.776183 -0.690668 10 1 0 1.927299 -1.173690 -1.701693 11 1 0 3.081566 -1.130930 -0.387412 12 6 0 2.077294 0.781886 -0.695296 13 1 0 1.909202 1.171023 -1.708207 14 1 0 3.067347 1.151619 -0.396313 15 6 0 -2.489101 -0.005037 0.351095 16 6 0 -0.723813 0.709336 -0.880522 17 6 0 -0.727198 -0.704965 -0.889729 18 1 0 -3.548260 -0.003567 0.057671 19 1 0 -0.479488 1.313987 -1.747375 20 1 0 -0.469248 -1.304864 -1.755142 21 1 0 -2.399390 -0.014089 1.444577 22 8 0 -1.846719 -1.149376 -0.197973 23 8 0 -1.845862 1.144693 -0.181724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9368997 1.0052891 0.9387008 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5376618853 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.17D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002708 -0.000290 0.000508 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492892111 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0096 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 -0.011923480 0.004519040 -0.008637726 2 6 -0.000040752 0.000080067 0.000029710 3 6 -0.000142417 -0.000143850 -0.000053483 4 6 -0.011952689 -0.004405359 -0.008809856 5 1 0.000025920 -0.000000627 0.000006189 6 1 0.000022157 -0.000011344 0.000000859 7 1 0.000080776 0.000034434 0.000019805 8 1 0.000032037 0.000021069 0.000040374 9 6 0.000007968 0.000117973 -0.000028206 10 1 -0.000006404 -0.000005655 -0.000009145 11 1 0.000013121 -0.000017260 -0.000001537 12 6 -0.000050848 -0.000114517 0.000003021 13 1 0.000077458 0.000030819 -0.000071845 14 1 0.000008835 0.000014391 0.000016295 15 6 -0.000039906 -0.000240230 0.000057581 16 6 0.011562009 0.004544730 0.008819940 17 6 0.012231012 -0.004572721 0.008641591 18 1 0.000015887 0.000039503 -0.000001503 19 1 0.000139500 -0.000082092 0.000125262 20 1 -0.000089225 -0.000002041 -0.000024690 21 1 0.000034540 0.000043266 0.000000619 22 8 -0.000126706 0.000046386 0.000015229 23 8 0.000121206 0.000104020 -0.000138485 ------------------------------------------------------------------- Cartesian Forces: Max 0.012231012 RMS 0.003719688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014760827 RMS 0.001439257 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -5.90D-06 DEPred=-2.24D-06 R= 2.64D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-02 DXNew= 1.4270D+00 1.9754D-01 Trust test= 2.64D+00 RLast= 6.58D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00561 0.00884 0.01352 0.01910 Eigenvalues --- 0.02136 0.02315 0.02691 0.02801 0.03064 Eigenvalues --- 0.03519 0.03682 0.03865 0.04234 0.04330 Eigenvalues --- 0.05101 0.05224 0.05831 0.06086 0.06235 Eigenvalues --- 0.06954 0.07201 0.07284 0.07876 0.08384 Eigenvalues --- 0.08877 0.09667 0.09928 0.10076 0.10725 Eigenvalues --- 0.11701 0.11893 0.12190 0.13720 0.15359 Eigenvalues --- 0.15663 0.17821 0.19480 0.24432 0.25851 Eigenvalues --- 0.29490 0.29954 0.30555 0.31487 0.32073 Eigenvalues --- 0.32385 0.32531 0.33081 0.33946 0.34703 Eigenvalues --- 0.34843 0.35183 0.35243 0.35264 0.36612 Eigenvalues --- 0.37127 0.40918 0.43217 0.44200 0.44867 Eigenvalues --- 0.479001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.21437030D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76624 -0.90870 -0.40120 0.74911 -0.20545 Iteration 1 RMS(Cart)= 0.00228316 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65828 -0.00023 0.00024 0.00006 0.00030 2.65858 R2 2.05770 0.00000 0.00001 -0.00002 -0.00001 2.05769 R3 2.86860 -0.00014 0.00026 0.00004 0.00030 2.86890 R4 4.20667 -0.01476 0.00000 0.00000 0.00000 4.20667 R5 2.62728 -0.00083 -0.00027 -0.00013 -0.00040 2.62688 R6 2.05541 0.00000 0.00001 0.00000 0.00001 2.05542 R7 2.66045 -0.00044 0.00026 0.00004 0.00030 2.66075 R8 2.05514 0.00000 0.00002 -0.00002 0.00000 2.05514 R9 2.05791 0.00075 0.00002 0.00000 0.00001 2.05792 R10 2.86991 0.00048 0.00013 0.00000 0.00013 2.87004 R11 4.15739 -0.00938 0.00000 0.00000 0.00000 4.15739 R12 4.76142 -0.00354 -0.00082 -0.00063 -0.00145 4.75997 R13 5.03829 -0.00169 -0.00029 0.00006 -0.00023 5.03806 R14 2.07502 0.00001 0.00010 -0.00003 0.00006 2.07509 R15 2.07590 0.00002 0.00007 -0.00002 0.00005 2.07595 R16 2.94440 -0.00049 -0.00033 -0.00004 -0.00037 2.94402 R17 2.07498 -0.00028 0.00018 -0.00006 0.00011 2.07509 R18 2.07552 0.00002 0.00012 -0.00002 0.00010 2.07561 R19 4.52265 -0.00116 0.00861 0.00093 0.00954 4.53220 R20 2.07691 -0.00001 -0.00025 -0.00002 -0.00028 2.07663 R21 2.07339 0.00000 -0.00007 0.00005 -0.00002 2.07338 R22 2.68822 0.00021 -0.00006 -0.00008 -0.00014 2.68809 R23 2.68549 0.00030 0.00049 0.00001 0.00050 2.68599 R24 2.67271 0.00093 0.00050 -0.00004 0.00045 2.67316 R25 2.04992 0.00135 -0.00023 -0.00003 -0.00026 2.04967 R26 2.62995 -0.00030 -0.00057 0.00006 -0.00051 2.62944 R27 2.04872 0.00000 -0.00006 0.00007 0.00000 2.04873 R28 2.62485 0.00009 -0.00008 0.00034 0.00026 2.62512 A1 2.06658 -0.00021 0.00001 -0.00007 -0.00006 2.06651 A2 2.07539 0.00029 0.00021 0.00002 0.00023 2.07562 A3 1.74266 -0.00051 0.00045 0.00009 0.00054 1.74320 A4 2.01843 -0.00015 -0.00017 -0.00007 -0.00025 2.01818 A5 1.75929 0.00013 0.00061 0.00006 0.00067 1.75996 A6 1.67535 0.00052 -0.00116 0.00007 -0.00109 1.67426 A7 2.06030 -0.00009 0.00011 -0.00009 0.00002 2.06032 A8 2.09855 0.00003 -0.00009 -0.00002 -0.00011 2.09844 A9 2.10283 0.00002 0.00026 0.00002 0.00028 2.10311 A10 2.05777 -0.00026 0.00013 0.00000 0.00013 2.05790 A11 2.10314 0.00013 0.00044 0.00003 0.00047 2.10361 A12 2.09916 0.00012 0.00003 -0.00003 -0.00001 2.09915 A13 2.06466 -0.00033 0.00005 -0.00014 -0.00008 2.06457 A14 2.07393 0.00035 -0.00070 -0.00019 -0.00089 2.07305 A15 1.75088 -0.00069 -0.00035 0.00016 -0.00020 1.75068 A16 2.19372 -0.00010 -0.00032 0.00024 -0.00007 2.19364 A17 2.01576 -0.00031 0.00013 -0.00003 0.00010 2.01586 A18 1.75617 0.00101 0.00037 0.00019 0.00056 1.75674 A19 1.68167 0.00025 0.00099 0.00031 0.00129 1.68296 A20 1.47555 -0.00013 0.00117 0.00008 0.00125 1.47680 A21 1.92129 0.00016 -0.00031 0.00008 -0.00024 1.92106 A22 1.89108 -0.00006 0.00020 0.00001 0.00021 1.89129 A23 1.96015 -0.00018 0.00006 -0.00006 0.00000 1.96015 A24 1.84318 -0.00003 -0.00029 0.00008 -0.00021 1.84297 A25 1.93730 -0.00012 0.00012 -0.00001 0.00011 1.93741 A26 1.90652 0.00024 0.00021 -0.00010 0.00011 1.90663 A27 1.95996 -0.00042 0.00019 -0.00004 0.00015 1.96011 A28 1.91979 0.00059 0.00076 0.00016 0.00092 1.92071 A29 1.89162 0.00008 -0.00072 -0.00009 -0.00082 1.89080 A30 1.93702 -0.00036 0.00008 0.00003 0.00011 1.93713 A31 1.90725 0.00036 0.00001 -0.00010 -0.00009 1.90715 A32 1.84399 -0.00021 -0.00039 0.00004 -0.00034 1.84365 A33 1.76100 -0.00109 -0.00328 -0.00067 -0.00395 1.75705 A34 1.92291 0.00002 0.00061 -0.00017 0.00045 1.92336 A35 1.91050 -0.00009 -0.00025 0.00039 0.00014 1.91064 A36 1.91243 -0.00026 -0.00021 -0.00019 -0.00040 1.91202 A37 1.91889 0.00005 0.00022 0.00033 0.00054 1.91944 A38 1.92126 0.00007 -0.00013 -0.00026 -0.00039 1.92087 A39 1.87728 0.00021 -0.00026 -0.00010 -0.00036 1.87691 A40 1.87393 -0.00094 0.00006 -0.00006 0.00000 1.87394 A41 1.87132 -0.00051 0.00057 0.00020 0.00077 1.87209 A42 2.15642 -0.00082 -0.00031 -0.00003 -0.00033 2.15609 A43 1.89036 0.00044 -0.00001 0.00025 0.00024 1.89060 A44 1.99157 -0.00040 0.00020 -0.00008 0.00012 1.99169 A45 1.86207 0.00198 -0.00006 -0.00001 -0.00006 1.86200 A46 1.63221 -0.00039 0.00050 0.00022 0.00072 1.63293 A47 1.87054 -0.00105 0.00105 0.00036 0.00140 1.87194 A48 2.16272 -0.00031 -0.00033 0.00004 -0.00030 2.16242 A49 1.89508 -0.00048 -0.00013 -0.00037 -0.00051 1.89457 A50 1.99574 0.00035 -0.00054 -0.00003 -0.00058 1.99516 A51 0.90771 0.00077 -0.00041 0.00003 -0.00038 0.90733 A52 1.03382 0.00073 -0.00074 -0.00009 -0.00083 1.03299 A53 1.33061 -0.00253 0.00047 0.00013 0.00060 1.33121 A54 1.75018 -0.00179 0.00034 0.00063 0.00096 1.75115 A55 1.87424 0.00010 -0.00033 0.00011 -0.00022 1.87402 A56 1.87560 -0.00030 -0.00026 -0.00020 -0.00047 1.87513 D1 -3.00973 0.00023 -0.00017 0.00001 -0.00016 -3.00989 D2 -0.08836 0.00007 0.00128 -0.00046 0.00082 -0.08754 D3 0.66575 0.00039 -0.00019 0.00027 0.00008 0.66583 D4 -2.69606 0.00023 0.00125 -0.00020 0.00105 -2.69500 D5 -1.12365 0.00000 0.00085 0.00012 0.00097 -1.12268 D6 1.79773 -0.00017 0.00229 -0.00035 0.00194 1.79967 D7 -2.80229 -0.00007 0.00275 0.00027 0.00303 -2.79926 D8 1.47328 -0.00009 0.00316 0.00012 0.00328 1.47656 D9 -0.63419 -0.00023 0.00272 0.00028 0.00299 -0.63119 D10 0.85891 0.00011 0.00268 0.00052 0.00321 0.86211 D11 -1.14871 0.00009 0.00308 0.00038 0.00346 -1.14525 D12 3.02701 -0.00005 0.00265 0.00053 0.00317 3.03019 D13 -0.97427 -0.00028 0.00264 0.00043 0.00307 -0.97120 D14 -2.98189 -0.00029 0.00304 0.00028 0.00332 -2.97856 D15 1.19383 -0.00044 0.00260 0.00043 0.00304 1.19687 D16 0.98133 0.00035 -0.00100 0.00033 -0.00067 0.98066 D17 -3.08503 0.00045 -0.00117 0.00046 -0.00071 -3.08573 D18 -1.04597 0.00044 -0.00133 0.00059 -0.00074 -1.04671 D19 3.10443 0.00000 -0.00065 0.00031 -0.00034 3.10409 D20 -0.96193 0.00010 -0.00082 0.00044 -0.00038 -0.96230 D21 1.07713 0.00010 -0.00098 0.00057 -0.00041 1.07672 D22 -1.12650 0.00002 -0.00101 0.00027 -0.00074 -1.12725 D23 1.09033 0.00012 -0.00118 0.00040 -0.00078 1.08955 D24 3.12938 0.00012 -0.00134 0.00053 -0.00081 3.12857 D25 0.00675 -0.00008 -0.00102 -0.00021 -0.00123 0.00552 D26 2.91963 -0.00015 0.00191 -0.00023 0.00168 2.92130 D27 -2.91406 0.00008 -0.00242 0.00027 -0.00215 -2.91621 D28 -0.00119 0.00002 0.00051 0.00024 0.00075 -0.00044 D29 3.01303 0.00034 0.00091 0.00035 0.00126 3.01429 D30 -0.67518 -0.00030 -0.00006 -0.00033 -0.00040 -0.67558 D31 1.12622 -0.00031 0.00067 0.00007 0.00074 1.12696 D32 1.16039 -0.00025 0.00076 -0.00020 0.00057 1.16096 D33 0.09962 0.00041 -0.00207 0.00037 -0.00170 0.09791 D34 2.69458 -0.00023 -0.00304 -0.00032 -0.00336 2.69123 D35 -1.78719 -0.00025 -0.00231 0.00009 -0.00222 -1.78942 D36 -1.75303 -0.00019 -0.00221 -0.00018 -0.00239 -1.75542 D37 0.63569 0.00036 0.00259 0.00084 0.00343 0.63912 D38 2.80217 0.00003 0.00340 0.00097 0.00437 2.80654 D39 -1.47294 0.00013 0.00294 0.00106 0.00400 -1.46894 D40 -3.03769 -0.00027 0.00164 0.00014 0.00178 -3.03591 D41 -0.87120 -0.00061 0.00245 0.00027 0.00272 -0.86849 D42 1.13687 -0.00050 0.00199 0.00036 0.00235 1.13922 D43 -1.20537 0.00093 0.00260 0.00052 0.00312 -1.20225 D44 0.96112 0.00059 0.00341 0.00065 0.00406 0.96517 D45 2.96919 0.00069 0.00296 0.00074 0.00369 2.97288 D46 -1.59925 0.00046 0.00246 0.00056 0.00301 -1.59624 D47 0.56723 0.00012 0.00327 0.00069 0.00395 0.57118 D48 2.57531 0.00023 0.00281 0.00077 0.00358 2.57889 D49 -0.98902 -0.00018 -0.00069 0.00032 -0.00037 -0.98938 D50 1.03909 -0.00040 -0.00039 0.00069 0.00030 1.03939 D51 -3.11178 0.00007 -0.00075 0.00035 -0.00040 -3.11218 D52 -1.08367 -0.00015 -0.00045 0.00072 0.00027 -1.08340 D53 1.12092 0.00010 -0.00123 0.00025 -0.00098 1.11994 D54 -3.13416 -0.00012 -0.00093 0.00062 -0.00031 -3.13447 D55 -2.42510 -0.00016 -0.00094 -0.00014 -0.00109 -2.42618 D56 -0.29834 0.00015 -0.00102 -0.00023 -0.00126 -0.29960 D57 0.00096 -0.00005 -0.00365 -0.00078 -0.00443 -0.00347 D58 -2.15593 -0.00024 -0.00485 -0.00098 -0.00583 -2.16176 D59 2.10055 0.00002 -0.00443 -0.00099 -0.00542 2.09513 D60 2.16016 -0.00006 -0.00393 -0.00072 -0.00465 2.15551 D61 0.00327 -0.00025 -0.00513 -0.00093 -0.00605 -0.00278 D62 -2.02343 0.00001 -0.00471 -0.00094 -0.00565 -2.02908 D63 -2.09759 -0.00002 -0.00409 -0.00069 -0.00477 -2.10236 D64 2.02870 -0.00021 -0.00528 -0.00089 -0.00617 2.02253 D65 0.00201 0.00005 -0.00487 -0.00090 -0.00577 -0.00376 D66 -0.61070 0.00036 -0.00175 -0.00043 -0.00219 -0.61290 D67 1.56902 -0.00001 -0.00090 -0.00035 -0.00125 1.56777 D68 -2.64878 0.00009 -0.00107 -0.00043 -0.00150 -2.65028 D69 0.42480 -0.00019 0.00125 0.00030 0.00156 0.42635 D70 0.91180 0.00000 0.00162 0.00036 0.00199 0.91379 D71 -0.25911 0.00153 0.00162 0.00069 0.00231 -0.25680 D72 2.21974 0.00016 0.00555 0.00162 0.00717 2.22690 D73 -1.94888 0.00016 0.00629 0.00187 0.00816 -1.94072 D74 0.14311 0.00040 0.00609 0.00168 0.00778 0.15089 D75 -2.21921 -0.00005 -0.00476 -0.00225 -0.00702 -2.22623 D76 1.94667 0.00004 -0.00531 -0.00176 -0.00706 1.93960 D77 -0.14382 -0.00018 -0.00534 -0.00195 -0.00728 -0.15110 D78 0.00366 -0.00013 0.00083 -0.00036 0.00046 0.00412 D79 -1.84965 -0.00103 0.00038 -0.00067 -0.00028 -1.84993 D80 2.01451 -0.00057 0.00195 -0.00013 0.00181 2.01632 D81 1.87376 0.00182 0.00019 -0.00087 -0.00069 1.87308 D82 0.02045 0.00093 -0.00025 -0.00118 -0.00143 0.01902 D83 -2.39858 0.00138 0.00131 -0.00064 0.00067 -2.39791 D84 -2.01185 0.00073 0.00014 -0.00070 -0.00056 -2.01241 D85 2.41802 -0.00016 -0.00030 -0.00100 -0.00130 2.41672 D86 -0.00101 0.00029 0.00126 -0.00047 0.00079 -0.00021 D87 -2.33205 -0.00078 0.00045 0.00023 0.00068 -2.33137 D88 -1.37956 -0.00021 -0.00034 -0.00009 -0.00042 -1.37998 D89 1.59113 0.00007 0.00059 -0.00008 0.00052 1.59165 D90 2.54362 0.00065 -0.00019 -0.00039 -0.00058 2.54304 D91 -1.92718 0.00107 0.00219 0.00133 0.00352 -1.92366 D92 0.09004 -0.00007 0.00254 0.00149 0.00404 0.09408 D93 2.56501 -0.00129 0.00228 0.00166 0.00393 2.56894 D94 1.91702 0.00113 -0.00415 -0.00077 -0.00493 1.91209 D95 -0.08831 -0.00040 -0.00456 -0.00076 -0.00532 -0.09363 D96 -2.58343 0.00026 -0.00324 -0.00033 -0.00358 -2.58700 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.014559 0.001800 NO RMS Displacement 0.002284 0.001200 NO Predicted change in Energy=-8.407127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041177 -1.356257 0.315305 2 6 0 0.722673 -0.707052 1.522093 3 6 0 0.713293 0.682950 1.533836 4 6 0 1.016893 1.354220 0.333955 5 1 0 0.929475 -2.438180 0.264048 6 1 0 0.297329 -1.268983 2.350563 7 1 0 0.280316 1.225407 2.371094 8 1 0 0.894339 2.435844 0.302389 9 6 0 2.119559 -0.764452 -0.574447 10 1 0 2.017905 -1.150546 -1.597382 11 1 0 3.095798 -1.121925 -0.219518 12 6 0 2.107642 0.793360 -0.561777 13 1 0 2.002797 1.194183 -1.578710 14 1 0 3.076649 1.160350 -0.197422 15 6 0 -2.509181 -0.014881 0.207259 16 6 0 -0.678861 0.716173 -0.913966 17 6 0 -0.677249 -0.698205 -0.937444 18 1 0 -3.551161 -0.012363 -0.141834 19 1 0 -0.384931 1.329816 -1.758646 20 1 0 -0.367196 -1.288379 -1.792383 21 1 0 -2.477040 -0.034499 1.303797 22 8 0 -1.835520 -1.151806 -0.319062 23 8 0 -1.841710 1.141818 -0.279376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406858 0.000000 3 C 2.398061 1.390084 0.000000 4 C 2.710650 2.397307 1.408010 0.000000 5 H 1.088881 2.149941 3.376471 3.794052 0.000000 6 H 2.168687 1.087679 2.156412 3.386100 2.473898 7 H 3.386764 2.156590 1.087533 2.170040 4.275853 8 H 3.794965 3.375640 2.149855 1.089003 4.874302 9 C 1.518157 2.519934 2.918461 2.555354 2.218275 10 H 2.157472 3.406675 3.855937 3.317520 2.511494 11 H 2.135982 2.972718 3.465280 3.280164 2.580566 12 C 2.554893 2.917515 2.519523 1.518760 3.537361 13 H 3.319149 3.855955 3.407657 2.157755 4.212106 14 H 3.277094 3.461954 2.968269 2.136011 4.215772 15 C 3.796842 3.557073 3.554028 3.784664 4.207132 16 C 2.960508 3.150278 2.816191 2.199998 3.731543 17 C 2.226073 2.830050 3.154112 2.949410 2.655685 18 H 4.806723 4.638631 4.634317 4.791767 5.111303 19 H 3.681038 4.017321 3.530576 2.518865 4.474008 20 H 2.535837 3.537161 4.014640 3.663379 2.689296 21 H 3.886131 3.276911 3.278090 3.882872 4.296872 22 O 2.952898 3.183081 3.646369 3.852643 3.104830 23 O 3.860708 3.638636 3.166439 2.931365 4.559733 6 7 8 9 10 6 H 0.000000 7 H 2.494533 0.000000 8 H 4.275183 2.474212 0.000000 9 C 3.482924 4.002320 3.537216 0.000000 10 H 4.308210 4.940969 4.211143 1.098088 0.000000 11 H 3.802417 4.488673 4.216223 1.098547 1.749623 12 C 4.001527 3.482459 2.217350 1.557909 2.204383 13 H 4.941153 4.309161 2.511759 2.204184 2.344852 14 H 4.485366 3.797498 2.576660 2.182436 2.901907 15 C 3.747402 3.741896 4.195122 4.753752 5.004095 16 C 3.943468 3.459908 2.629020 3.184129 3.350260 17 C 3.476576 3.945078 3.718781 2.821044 2.811402 18 H 4.754157 4.746271 5.094460 5.736711 5.867586 19 H 4.909667 4.184281 2.666026 3.472859 3.457140 20 H 4.195947 4.906418 4.455264 2.818124 2.397025 21 H 3.211976 3.213953 4.297861 5.018900 5.465064 22 O 3.419016 4.167114 4.550776 3.982200 4.059925 23 O 4.159811 3.396317 3.082031 4.405972 4.678537 11 12 13 14 15 11 H 0.000000 12 C 2.182181 0.000000 13 H 2.899381 1.098091 0.000000 14 H 2.282462 1.098367 1.749931 0.000000 15 C 5.729178 4.749708 5.000946 5.722449 0.000000 16 C 4.255457 2.809732 2.803866 3.848971 2.267523 17 C 3.864045 3.181432 3.342902 4.253658 2.265668 18 H 6.739379 5.731282 5.862321 6.730988 1.098906 19 H 4.527187 2.816593 2.398336 3.801140 3.191462 20 H 3.807091 3.460181 3.438842 4.516662 3.195069 21 H 5.878734 5.018468 5.466941 5.875779 1.097184 22 O 4.932414 4.403534 4.671515 5.430494 1.422474 23 O 5.432045 3.974740 4.058478 4.919077 1.421367 16 17 18 19 20 16 C 0.000000 17 C 1.414574 0.000000 18 H 3.062199 3.059860 0.000000 19 H 1.084636 2.207417 3.800071 0.000000 20 H 2.210652 1.084140 3.806594 2.618472 0.000000 21 H 2.952191 2.950070 1.801131 3.951814 3.950948 22 O 2.276207 1.389152 2.067163 3.214819 2.084539 23 O 1.391437 2.274799 2.067190 2.084656 3.220131 21 22 23 21 H 0.000000 22 O 2.072099 0.000000 23 O 2.072149 2.293976 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060125 -1.355748 0.268170 2 6 0 0.815032 -0.691543 1.483905 3 6 0 0.809930 0.698525 1.479806 4 6 0 1.043944 1.354828 0.256288 5 1 0 0.942816 -2.437823 0.236338 6 1 0 0.437857 -1.242430 2.342572 7 1 0 0.428490 1.252072 2.334685 8 1 0 0.922519 2.436407 0.219262 9 6 0 2.085660 -0.777827 -0.690520 10 1 0 1.922850 -1.175437 -1.701063 11 1 0 3.080215 -1.134335 -0.389576 12 6 0 2.078511 0.780058 -0.695522 13 1 0 1.914890 1.169387 -1.709156 14 1 0 3.068263 1.148093 -0.393277 15 6 0 -2.486968 -0.004156 0.353830 16 6 0 -0.724104 0.707866 -0.881886 17 6 0 -0.727511 -0.706687 -0.888755 18 1 0 -3.547715 -0.002296 0.066769 19 1 0 -0.478937 1.310701 -1.749596 20 1 0 -0.469947 -1.307753 -1.753474 21 1 0 -2.390249 -0.011148 1.446720 22 8 0 -1.848448 -1.149303 -0.197861 23 8 0 -1.846397 1.144635 -0.184902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9364525 1.0052709 0.9388015 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5266541876 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.17D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000827 -0.000106 0.000143 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.492894158 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0096 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 -0.011967172 0.004576188 -0.008751453 2 6 0.000002274 -0.000004098 0.000019688 3 6 0.000008562 -0.000011902 -0.000004277 4 6 -0.012033375 -0.004500153 -0.008816066 5 1 0.000007855 -0.000002712 -0.000002241 6 1 -0.000007754 -0.000000749 -0.000006234 7 1 0.000006616 0.000007854 0.000003142 8 1 0.000021492 0.000011418 0.000029910 9 6 0.000007480 0.000001651 -0.000001164 10 1 -0.000004923 -0.000001448 0.000001427 11 1 -0.000001468 -0.000004155 0.000003393 12 6 -0.000002486 -0.000002602 -0.000010828 13 1 -0.000005466 0.000015395 -0.000022773 14 1 -0.000001388 0.000001155 0.000005680 15 6 0.000048040 -0.000109089 0.000001694 16 6 0.011830776 0.004496200 0.008807517 17 6 0.012146846 -0.004521403 0.008740086 18 1 0.000002537 0.000007153 0.000005722 19 1 0.000109483 -0.000028121 0.000046762 20 1 -0.000067522 -0.000004724 -0.000013515 21 1 0.000003638 -0.000006059 0.000011740 22 8 -0.000120307 0.000016000 0.000058762 23 8 0.000016260 0.000064203 -0.000106974 ------------------------------------------------------------------- Cartesian Forces: Max 0.012146846 RMS 0.003741123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014841509 RMS 0.001446087 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -2.05D-06 DEPred=-8.41D-07 R= 2.43D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 1.4270D+00 1.0159D-01 Trust test= 2.43D+00 RLast= 3.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00606 0.00889 0.01368 0.01537 Eigenvalues --- 0.01957 0.02146 0.02664 0.02859 0.03035 Eigenvalues --- 0.03427 0.03668 0.03797 0.04146 0.04353 Eigenvalues --- 0.04982 0.05183 0.05752 0.06083 0.06250 Eigenvalues --- 0.06970 0.07194 0.07262 0.07790 0.08370 Eigenvalues --- 0.08925 0.09690 0.09793 0.10048 0.10452 Eigenvalues --- 0.11660 0.11861 0.12140 0.13737 0.15347 Eigenvalues --- 0.15595 0.17742 0.19589 0.24458 0.25764 Eigenvalues --- 0.28988 0.29977 0.30536 0.31486 0.32003 Eigenvalues --- 0.32385 0.32534 0.33071 0.33937 0.34638 Eigenvalues --- 0.34835 0.35101 0.35243 0.35265 0.36313 Eigenvalues --- 0.37138 0.39510 0.43316 0.44588 0.44868 Eigenvalues --- 0.478471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.20255687D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46150 -0.37065 -0.35197 0.42036 -0.15924 Iteration 1 RMS(Cart)= 0.00121955 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65858 -0.00025 0.00008 0.00005 0.00013 2.65871 R2 2.05769 0.00000 -0.00001 0.00001 0.00000 2.05769 R3 2.86890 -0.00019 0.00018 -0.00005 0.00014 2.86904 R4 4.20667 -0.01484 0.00000 0.00000 0.00000 4.20667 R5 2.62688 -0.00077 -0.00014 0.00000 -0.00014 2.62674 R6 2.05542 0.00000 0.00000 -0.00001 0.00000 2.05541 R7 2.66075 -0.00047 0.00009 0.00006 0.00015 2.66090 R8 2.05514 0.00000 0.00000 0.00002 0.00002 2.05516 R9 2.05792 0.00075 0.00002 0.00001 0.00003 2.05795 R10 2.87004 0.00047 0.00011 -0.00003 0.00008 2.87012 R11 4.15739 -0.00942 0.00000 0.00000 0.00000 4.15740 R12 4.75997 -0.00353 -0.00072 -0.00036 -0.00107 4.75889 R13 5.03806 -0.00170 0.00054 0.00004 0.00057 5.03863 R14 2.07509 0.00000 0.00002 -0.00001 0.00001 2.07510 R15 2.07595 0.00000 0.00002 -0.00001 0.00001 2.07596 R16 2.94402 -0.00042 -0.00021 0.00012 -0.00010 2.94393 R17 2.07509 -0.00031 0.00005 0.00001 0.00005 2.07515 R18 2.07561 0.00000 0.00002 0.00001 0.00002 2.07563 R19 4.53220 -0.00120 0.00217 -0.00016 0.00201 4.53421 R20 2.07663 0.00000 -0.00007 -0.00004 -0.00011 2.07652 R21 2.07338 0.00001 0.00000 0.00003 0.00004 2.07341 R22 2.68809 0.00020 -0.00024 -0.00013 -0.00037 2.68771 R23 2.68599 0.00025 0.00029 0.00011 0.00040 2.68640 R24 2.67316 0.00090 0.00002 0.00007 0.00009 2.67325 R25 2.04967 0.00139 -0.00012 -0.00003 -0.00014 2.04952 R26 2.62944 -0.00022 -0.00034 -0.00003 -0.00037 2.62907 R27 2.04873 -0.00001 -0.00001 -0.00001 -0.00001 2.04871 R28 2.62512 0.00009 0.00021 0.00017 0.00038 2.62550 A1 2.06651 -0.00021 0.00001 -0.00001 0.00000 2.06652 A2 2.07562 0.00030 0.00008 -0.00001 0.00007 2.07570 A3 1.74320 -0.00051 -0.00001 0.00002 0.00002 1.74322 A4 2.01818 -0.00015 -0.00009 -0.00004 -0.00013 2.01805 A5 1.75996 0.00012 0.00030 0.00003 0.00033 1.76030 A6 1.67426 0.00053 -0.00029 0.00004 -0.00025 1.67402 A7 2.06032 -0.00008 -0.00005 -0.00003 -0.00008 2.06024 A8 2.09844 0.00003 -0.00007 0.00000 -0.00007 2.09837 A9 2.10311 0.00001 0.00019 -0.00004 0.00015 2.10326 A10 2.05790 -0.00028 0.00015 0.00000 0.00015 2.05805 A11 2.10361 0.00011 0.00032 -0.00009 0.00023 2.10383 A12 2.09915 0.00014 -0.00013 0.00002 -0.00010 2.09905 A13 2.06457 -0.00033 -0.00018 0.00000 -0.00018 2.06440 A14 2.07305 0.00036 -0.00023 -0.00017 -0.00040 2.07265 A15 1.75068 -0.00068 -0.00020 0.00026 0.00006 1.75075 A16 2.19364 -0.00008 -0.00013 0.00032 0.00019 2.19383 A17 2.01586 -0.00031 0.00006 -0.00003 0.00003 2.01588 A18 1.75674 0.00101 0.00049 0.00003 0.00053 1.75726 A19 1.68296 0.00024 0.00039 0.00006 0.00045 1.68341 A20 1.47680 -0.00014 0.00024 -0.00016 0.00008 1.47688 A21 1.92106 0.00016 -0.00015 0.00000 -0.00015 1.92091 A22 1.89129 -0.00005 0.00003 -0.00003 0.00001 1.89130 A23 1.96015 -0.00019 0.00005 -0.00001 0.00003 1.96019 A24 1.84297 -0.00003 -0.00011 0.00005 -0.00005 1.84292 A25 1.93741 -0.00012 0.00008 0.00000 0.00008 1.93749 A26 1.90663 0.00024 0.00009 -0.00001 0.00007 1.90670 A27 1.96011 -0.00043 0.00004 -0.00003 0.00002 1.96013 A28 1.92071 0.00058 0.00023 0.00009 0.00032 1.92104 A29 1.89080 0.00008 -0.00029 -0.00004 -0.00034 1.89046 A30 1.93713 -0.00036 0.00006 0.00000 0.00006 1.93719 A31 1.90715 0.00036 0.00005 -0.00003 0.00002 1.90717 A32 1.84365 -0.00021 -0.00011 0.00000 -0.00011 1.84354 A33 1.75705 -0.00106 -0.00113 -0.00033 -0.00147 1.75559 A34 1.92336 0.00000 0.00002 0.00005 0.00008 1.92344 A35 1.91064 -0.00012 0.00015 -0.00011 0.00004 1.91068 A36 1.91202 -0.00023 -0.00016 -0.00009 -0.00025 1.91178 A37 1.91944 0.00001 0.00028 -0.00007 0.00021 1.91965 A38 1.92087 0.00012 -0.00014 0.00014 0.00000 1.92087 A39 1.87691 0.00022 -0.00016 0.00007 -0.00009 1.87683 A40 1.87394 -0.00094 -0.00008 -0.00006 -0.00015 1.87379 A41 1.87209 -0.00051 0.00011 0.00024 0.00035 1.87244 A42 2.15609 -0.00079 -0.00020 0.00013 -0.00007 2.15602 A43 1.89060 0.00041 0.00018 0.00001 0.00019 1.89080 A44 1.99169 -0.00042 0.00028 -0.00011 0.00017 1.99186 A45 1.86200 0.00200 0.00012 0.00004 0.00016 1.86217 A46 1.63293 -0.00041 0.00038 0.00015 0.00053 1.63346 A47 1.87194 -0.00106 0.00023 0.00032 0.00055 1.87249 A48 2.16242 -0.00032 0.00001 -0.00012 -0.00010 2.16232 A49 1.89457 -0.00047 -0.00026 -0.00002 -0.00028 1.89429 A50 1.99516 0.00035 -0.00025 -0.00022 -0.00048 1.99469 A51 0.90733 0.00076 -0.00002 0.00008 0.00007 0.90740 A52 1.03299 0.00072 -0.00019 -0.00001 -0.00020 1.03278 A53 1.33121 -0.00255 0.00019 0.00001 0.00020 1.33141 A54 1.75115 -0.00183 0.00063 0.00054 0.00117 1.75232 A55 1.87402 0.00009 -0.00004 -0.00014 -0.00018 1.87384 A56 1.87513 -0.00031 -0.00021 -0.00017 -0.00038 1.87474 D1 -3.00989 0.00025 0.00000 0.00005 0.00005 -3.00983 D2 -0.08754 0.00006 0.00037 -0.00030 0.00007 -0.08746 D3 0.66583 0.00041 0.00004 0.00016 0.00020 0.66603 D4 -2.69500 0.00022 0.00041 -0.00019 0.00022 -2.69478 D5 -1.12268 0.00000 0.00036 0.00010 0.00046 -1.12222 D6 1.79967 -0.00019 0.00073 -0.00025 0.00048 1.80015 D7 -2.79926 -0.00007 0.00090 0.00026 0.00116 -2.79810 D8 1.47656 -0.00010 0.00109 0.00021 0.00130 1.47786 D9 -0.63119 -0.00025 0.00093 0.00025 0.00118 -0.63001 D10 0.86211 0.00011 0.00091 0.00035 0.00126 0.86338 D11 -1.14525 0.00008 0.00110 0.00031 0.00140 -1.14384 D12 3.03019 -0.00007 0.00094 0.00035 0.00128 3.03147 D13 -0.97120 -0.00027 0.00074 0.00031 0.00105 -0.97015 D14 -2.97856 -0.00030 0.00093 0.00026 0.00119 -2.97737 D15 1.19687 -0.00045 0.00077 0.00030 0.00107 1.19794 D16 0.98066 0.00037 0.00000 0.00055 0.00055 0.98121 D17 -3.08573 0.00046 0.00021 0.00050 0.00071 -3.08502 D18 -1.04671 0.00044 0.00014 0.00039 0.00053 -1.04618 D19 3.10409 0.00001 0.00011 0.00056 0.00067 3.10476 D20 -0.96230 0.00010 0.00032 0.00051 0.00083 -0.96147 D21 1.07672 0.00008 0.00024 0.00040 0.00065 1.07736 D22 -1.12725 0.00003 0.00000 0.00054 0.00054 -1.12671 D23 1.08955 0.00012 0.00021 0.00049 0.00070 1.09025 D24 3.12857 0.00010 0.00013 0.00038 0.00052 3.12908 D25 0.00552 -0.00007 -0.00054 -0.00015 -0.00069 0.00484 D26 2.92130 -0.00018 0.00108 -0.00046 0.00062 2.92192 D27 -2.91621 0.00011 -0.00088 0.00020 -0.00068 -2.91689 D28 -0.00044 0.00001 0.00074 -0.00011 0.00063 0.00019 D29 3.01429 0.00033 0.00081 0.00016 0.00097 3.01526 D30 -0.67558 -0.00032 0.00015 -0.00023 -0.00009 -0.67567 D31 1.12696 -0.00033 0.00041 -0.00005 0.00036 1.12732 D32 1.16096 -0.00026 0.00018 -0.00036 -0.00018 1.16078 D33 0.09791 0.00043 -0.00086 0.00048 -0.00038 0.09753 D34 2.69123 -0.00021 -0.00153 0.00009 -0.00143 2.68979 D35 -1.78942 -0.00023 -0.00126 0.00028 -0.00098 -1.79040 D36 -1.75542 -0.00016 -0.00149 -0.00004 -0.00153 -1.75695 D37 0.63912 0.00038 0.00082 0.00062 0.00144 0.64055 D38 2.80654 0.00004 0.00110 0.00067 0.00178 2.80832 D39 -1.46894 0.00014 0.00093 0.00070 0.00163 -1.46731 D40 -3.03591 -0.00026 0.00011 0.00025 0.00036 -3.03555 D41 -0.86849 -0.00060 0.00039 0.00031 0.00070 -0.86779 D42 1.13922 -0.00050 0.00022 0.00033 0.00055 1.13977 D43 -1.20225 0.00094 0.00088 0.00032 0.00120 -1.20106 D44 0.96517 0.00059 0.00117 0.00037 0.00154 0.96671 D45 2.97288 0.00070 0.00099 0.00040 0.00139 2.97427 D46 -1.59624 0.00046 0.00090 0.00039 0.00129 -1.59496 D47 0.57118 0.00011 0.00118 0.00044 0.00162 0.57281 D48 2.57889 0.00022 0.00101 0.00047 0.00148 2.58037 D49 -0.98938 -0.00016 0.00002 0.00065 0.00067 -0.98871 D50 1.03939 -0.00041 0.00025 0.00075 0.00100 1.04039 D51 -3.11218 0.00009 0.00012 0.00055 0.00067 -3.11151 D52 -1.08340 -0.00017 0.00034 0.00065 0.00100 -1.08240 D53 1.11994 0.00012 -0.00016 0.00056 0.00040 1.12034 D54 -3.13447 -0.00013 0.00007 0.00066 0.00073 -3.13374 D55 -2.42618 -0.00016 -0.00025 0.00003 -0.00022 -2.42640 D56 -0.29960 0.00016 -0.00040 -0.00020 -0.00060 -0.30020 D57 -0.00347 -0.00004 -0.00129 -0.00060 -0.00189 -0.00536 D58 -2.16176 -0.00022 -0.00167 -0.00070 -0.00237 -2.16414 D59 2.09513 0.00003 -0.00160 -0.00069 -0.00229 2.09285 D60 2.15551 -0.00006 -0.00139 -0.00061 -0.00200 2.15351 D61 -0.00278 -0.00024 -0.00177 -0.00071 -0.00248 -0.00527 D62 -2.02908 0.00001 -0.00170 -0.00070 -0.00239 -2.03147 D63 -2.10236 -0.00003 -0.00142 -0.00055 -0.00197 -2.10433 D64 2.02253 -0.00020 -0.00180 -0.00065 -0.00245 2.02008 D65 -0.00376 0.00005 -0.00173 -0.00064 -0.00237 -0.00613 D66 -0.61290 0.00036 -0.00071 -0.00040 -0.00112 -0.61401 D67 1.56777 -0.00003 -0.00044 -0.00037 -0.00081 1.56696 D68 -2.65028 0.00009 -0.00042 -0.00040 -0.00082 -2.65111 D69 0.42635 -0.00019 0.00051 0.00025 0.00076 0.42711 D70 0.91379 0.00000 0.00059 0.00027 0.00086 0.91465 D71 -0.25680 0.00153 0.00090 0.00066 0.00155 -0.25524 D72 2.22690 0.00018 0.00247 0.00107 0.00354 2.23044 D73 -1.94072 0.00011 0.00277 0.00102 0.00379 -1.93693 D74 0.15089 0.00040 0.00266 0.00120 0.00386 0.15475 D75 -2.22623 -0.00004 -0.00266 -0.00139 -0.00405 -2.23028 D76 1.93960 0.00003 -0.00250 -0.00149 -0.00399 1.93562 D77 -0.15110 -0.00019 -0.00266 -0.00153 -0.00419 -0.15530 D78 0.00412 -0.00016 -0.00003 -0.00067 -0.00070 0.00343 D79 -1.84993 -0.00104 -0.00063 -0.00084 -0.00147 -1.85140 D80 2.01632 -0.00060 0.00017 -0.00028 -0.00012 2.01620 D81 1.87308 0.00184 -0.00069 -0.00090 -0.00159 1.87149 D82 0.01902 0.00096 -0.00129 -0.00107 -0.00236 0.01666 D83 -2.39791 0.00140 -0.00049 -0.00051 -0.00101 -2.39892 D84 -2.01241 0.00072 -0.00020 -0.00092 -0.00113 -2.01354 D85 2.41672 -0.00016 -0.00080 -0.00110 -0.00190 2.41482 D86 -0.00021 0.00028 -0.00001 -0.00054 -0.00055 -0.00076 D87 -2.33137 -0.00080 0.00041 0.00005 0.00046 -2.33091 D88 -1.37998 -0.00023 0.00000 -0.00019 -0.00019 -1.38017 D89 1.59165 0.00008 -0.00005 0.00002 -0.00002 1.59162 D90 2.54304 0.00066 -0.00046 -0.00022 -0.00067 2.54236 D91 -1.92366 0.00109 0.00160 0.00121 0.00281 -1.92085 D92 0.09408 -0.00007 0.00165 0.00126 0.00291 0.09699 D93 2.56894 -0.00129 0.00186 0.00135 0.00321 2.57216 D94 1.91209 0.00116 -0.00153 -0.00021 -0.00174 1.91035 D95 -0.09363 -0.00040 -0.00166 -0.00041 -0.00207 -0.09571 D96 -2.58700 0.00026 -0.00107 0.00005 -0.00103 -2.58803 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008089 0.001800 NO RMS Displacement 0.001220 0.001200 NO Predicted change in Energy=-4.160449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041064 -1.356325 0.315215 2 6 0 0.722241 -0.707127 1.522004 3 6 0 0.712013 0.682800 1.533453 4 6 0 1.015918 1.354222 0.333643 5 1 0 0.929994 -2.438321 0.264096 6 1 0 0.297346 -1.269278 2.350554 7 1 0 0.279346 1.225388 2.370797 8 1 0 0.893504 2.435887 0.302395 9 6 0 2.119215 -0.764158 -0.574700 10 1 0 2.016833 -1.149621 -1.597808 11 1 0 3.095534 -1.122233 -0.220584 12 6 0 2.107761 0.793597 -0.560974 13 1 0 2.004951 1.195232 -1.577825 14 1 0 3.076233 1.160052 -0.194629 15 6 0 -2.508264 -0.014625 0.207769 16 6 0 -0.679044 0.715703 -0.915113 17 6 0 -0.677347 -0.698738 -0.937796 18 1 0 -3.551225 -0.012361 -0.138189 19 1 0 -0.383819 1.328774 -1.759657 20 1 0 -0.367910 -1.289272 -1.792701 21 1 0 -2.472759 -0.033108 1.304242 22 8 0 -1.836218 -1.151750 -0.319649 23 8 0 -1.842373 1.141852 -0.282172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406928 0.000000 3 C 2.398002 1.390012 0.000000 4 C 2.710727 2.397417 1.408088 0.000000 5 H 1.088882 2.150006 3.376415 3.794153 0.000000 6 H 2.168708 1.087678 2.156435 3.386300 2.473905 7 H 3.386868 2.156669 1.087542 2.170054 4.276014 8 H 3.795104 3.375694 2.149827 1.089018 4.874495 9 C 1.518229 2.520111 2.918599 2.555364 2.218253 10 H 2.157431 3.406611 3.855531 3.316861 2.511703 11 H 2.136053 2.973456 3.466405 3.280975 2.580032 12 C 2.554940 2.917299 2.519328 1.518802 3.537396 13 H 3.320109 3.856586 3.407980 2.158049 4.213183 14 H 3.276279 3.460414 2.967082 2.135806 4.214861 15 C 3.795976 3.555691 3.551623 3.782782 4.207028 16 C 2.960706 3.150807 2.816309 2.199999 3.731943 17 C 2.226072 2.830112 3.153735 2.949296 2.655982 18 H 4.806344 4.636966 4.631721 4.790509 5.111598 19 H 3.680374 4.017159 3.530256 2.518297 4.473554 20 H 2.536339 3.537597 4.014798 3.663930 2.689848 21 H 3.882787 3.272576 3.272283 3.877837 4.294844 22 O 2.953584 3.183566 3.645963 3.852449 3.106115 23 O 3.861603 3.640195 3.167351 2.931579 4.560928 6 7 8 9 10 6 H 0.000000 7 H 2.494813 0.000000 8 H 4.275348 2.474022 0.000000 9 C 3.483025 4.002420 3.537224 0.000000 10 H 4.308191 4.940582 4.210523 1.098095 0.000000 11 H 3.802923 4.489710 4.216949 1.098551 1.749598 12 C 4.001256 3.482072 2.217418 1.557858 2.204402 13 H 4.941850 4.309320 2.511925 2.204206 2.344968 14 H 4.483504 3.795821 2.576643 2.182412 2.902727 15 C 3.746616 3.739932 4.193565 4.752643 5.002482 16 C 3.944371 3.460563 2.629499 3.183728 3.348620 17 C 3.476893 3.945163 3.719075 2.820794 2.810253 18 H 4.752387 4.743449 5.093491 5.736692 5.867463 19 H 4.909959 4.184630 2.666330 3.471263 3.454240 20 H 4.196370 4.906849 4.456164 2.818698 2.396766 21 H 3.208796 3.208650 4.293176 5.015086 5.461221 22 O 3.419926 4.167121 4.550765 3.982553 4.059519 23 O 4.162114 3.398075 3.082413 4.405976 4.677095 11 12 13 14 15 11 H 0.000000 12 C 2.182193 0.000000 13 H 2.898641 1.098120 0.000000 14 H 2.282515 1.098378 1.749889 0.000000 15 C 5.728248 4.748881 5.002120 5.720873 0.000000 16 C 4.255328 2.810296 2.805880 3.849499 2.267220 17 C 3.863725 3.182120 3.345367 4.254028 2.265520 18 H 6.739288 5.731705 5.865315 6.730597 1.098845 19 H 4.525714 2.816244 2.399400 3.801281 3.191982 20 H 3.807217 3.461856 3.442296 4.518312 3.194952 21 H 5.875132 5.014343 5.464890 5.870397 1.097204 22 O 4.932835 4.404269 4.673960 5.430675 1.422276 23 O 5.432568 3.975245 4.059984 4.919418 1.421581 16 17 18 19 20 16 C 0.000000 17 C 1.414623 0.000000 18 H 3.063187 3.060990 0.000000 19 H 1.084560 2.207356 3.802665 0.000000 20 H 2.210631 1.084133 3.808071 2.618303 0.000000 21 H 2.950198 2.948441 1.801146 3.950427 3.949607 22 O 2.276183 1.389355 2.066975 3.214978 2.084399 23 O 1.391241 2.274841 2.067151 2.084534 3.219643 21 22 23 21 H 0.000000 22 O 2.072093 0.000000 23 O 2.072348 2.293917 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060396 -1.355975 0.267085 2 6 0 0.815261 -0.692767 1.483436 3 6 0 0.809254 0.697229 1.480219 4 6 0 1.043259 1.354679 0.257227 5 1 0 0.943749 -2.438101 0.234507 6 1 0 0.438766 -1.244579 2.341805 7 1 0 0.428322 1.250204 2.335705 8 1 0 0.921952 2.436327 0.221414 9 6 0 2.085439 -0.776889 -0.691542 10 1 0 1.921658 -1.173055 -1.702502 11 1 0 3.080108 -1.134222 -0.391938 12 6 0 2.078769 0.780952 -0.694254 13 1 0 1.916927 1.171903 -1.707581 14 1 0 3.068166 1.148260 -0.389931 15 6 0 -2.485651 -0.004230 0.355238 16 6 0 -0.724308 0.708102 -0.881913 17 6 0 -0.727545 -0.706499 -0.889135 18 1 0 -3.547264 -0.002385 0.071628 19 1 0 -0.478073 1.311072 -1.749130 20 1 0 -0.470788 -1.307216 -1.754328 21 1 0 -2.385309 -0.010979 1.447824 22 8 0 -1.848911 -1.149118 -0.198532 23 8 0 -1.847020 1.144763 -0.185925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9362359 1.0053161 0.9388892 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5276034939 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.17D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000341 -0.000030 -0.000035 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.492894889 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0096 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 -0.011986970 0.004610906 -0.008788805 2 6 0.000003209 -0.000025245 0.000000764 3 6 0.000077271 0.000040958 0.000019083 4 6 -0.012032221 -0.004542386 -0.008791750 5 1 -0.000001597 -0.000000701 -0.000004666 6 1 -0.000012341 0.000005967 -0.000002625 7 1 -0.000023584 -0.000010184 -0.000002108 8 1 0.000003440 -0.000000957 0.000008268 9 6 -0.000004871 -0.000037628 0.000007435 10 1 -0.000001874 0.000003587 0.000000602 11 1 -0.000001540 0.000003598 0.000002025 12 6 0.000000375 0.000031451 -0.000015019 13 1 -0.000031394 0.000003774 -0.000003374 14 1 0.000000103 -0.000008081 0.000001572 15 6 0.000009923 0.000005257 0.000006121 16 6 0.011964403 0.004482070 0.008806604 17 6 0.012076829 -0.004588694 0.008783962 18 1 0.000001204 0.000012089 0.000007967 19 1 0.000072389 -0.000002735 0.000002417 20 1 -0.000028690 -0.000005405 -0.000009580 21 1 0.000002816 -0.000001839 0.000006166 22 8 -0.000012877 0.000003006 0.000003805 23 8 -0.000074001 0.000021191 -0.000038862 ------------------------------------------------------------------- Cartesian Forces: Max 0.012076829 RMS 0.003748966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014883392 RMS 0.001449120 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -7.31D-07 DEPred=-4.16D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.61D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00575 0.00647 0.00891 0.01778 Eigenvalues --- 0.02028 0.02147 0.02593 0.02781 0.03015 Eigenvalues --- 0.03357 0.03682 0.03858 0.04219 0.04353 Eigenvalues --- 0.05036 0.05153 0.05802 0.06085 0.06226 Eigenvalues --- 0.06961 0.07183 0.07320 0.07821 0.08384 Eigenvalues --- 0.08910 0.09728 0.09924 0.10047 0.10470 Eigenvalues --- 0.11659 0.11902 0.12141 0.13833 0.15349 Eigenvalues --- 0.15685 0.17854 0.19592 0.24581 0.25793 Eigenvalues --- 0.29180 0.30021 0.30557 0.31496 0.32041 Eigenvalues --- 0.32385 0.32564 0.33080 0.33931 0.34743 Eigenvalues --- 0.34862 0.35239 0.35262 0.35312 0.36536 Eigenvalues --- 0.37142 0.40645 0.43591 0.44289 0.44908 Eigenvalues --- 0.478371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.20190124D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06387 -1.00068 -0.40854 0.54347 -0.19812 Iteration 1 RMS(Cart)= 0.00137154 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65871 -0.00026 0.00006 0.00002 0.00009 2.65880 R2 2.05769 0.00000 0.00000 0.00000 0.00000 2.05769 R3 2.86904 -0.00021 0.00007 -0.00004 0.00002 2.86906 R4 4.20667 -0.01488 0.00000 0.00000 0.00000 4.20667 R5 2.62674 -0.00076 -0.00009 0.00005 -0.00004 2.62670 R6 2.05541 0.00000 -0.00001 0.00000 0.00000 2.05541 R7 2.66090 -0.00048 0.00007 0.00002 0.00008 2.66098 R8 2.05516 0.00000 0.00002 0.00001 0.00002 2.05518 R9 2.05795 0.00075 0.00003 -0.00001 0.00002 2.05797 R10 2.87012 0.00046 0.00005 -0.00001 0.00004 2.87017 R11 4.15740 -0.00942 0.00000 0.00000 0.00000 4.15740 R12 4.75889 -0.00351 -0.00062 -0.00022 -0.00084 4.75805 R13 5.03863 -0.00171 0.00096 -0.00014 0.00083 5.03946 R14 2.07510 0.00000 -0.00001 0.00000 0.00000 2.07509 R15 2.07596 0.00000 -0.00002 0.00001 -0.00001 2.07595 R16 2.94393 -0.00041 -0.00001 0.00006 0.00005 2.94398 R17 2.07515 -0.00032 0.00000 0.00001 0.00002 2.07516 R18 2.07563 0.00000 -0.00002 0.00001 -0.00001 2.07562 R19 4.53421 -0.00122 0.00005 -0.00095 -0.00091 4.53330 R20 2.07652 0.00000 -0.00003 -0.00006 -0.00009 2.07643 R21 2.07341 0.00001 0.00009 -0.00003 0.00006 2.07347 R22 2.68771 0.00028 -0.00039 0.00018 -0.00021 2.68750 R23 2.68640 0.00017 0.00017 0.00001 0.00019 2.68659 R24 2.67325 0.00091 -0.00011 0.00010 -0.00001 2.67324 R25 2.04952 0.00140 -0.00010 0.00000 -0.00010 2.04942 R26 2.62907 -0.00014 -0.00019 0.00007 -0.00012 2.62894 R27 2.04871 0.00000 -0.00002 0.00003 0.00001 2.04872 R28 2.62550 0.00003 0.00036 -0.00001 0.00035 2.62585 A1 2.06652 -0.00021 0.00000 0.00001 0.00001 2.06653 A2 2.07570 0.00030 0.00004 0.00004 0.00008 2.07577 A3 1.74322 -0.00051 -0.00014 0.00000 -0.00014 1.74308 A4 2.01805 -0.00014 -0.00008 -0.00001 -0.00009 2.01796 A5 1.76030 0.00011 0.00011 0.00002 0.00013 1.76043 A6 1.67402 0.00054 0.00012 -0.00011 0.00000 1.67402 A7 2.06024 -0.00007 -0.00012 0.00003 -0.00009 2.06015 A8 2.09837 0.00004 -0.00005 0.00003 -0.00002 2.09835 A9 2.10326 0.00000 0.00006 -0.00004 0.00002 2.10328 A10 2.05805 -0.00029 0.00009 -0.00002 0.00007 2.05812 A11 2.10383 0.00010 0.00010 -0.00009 0.00002 2.10385 A12 2.09905 0.00016 -0.00012 0.00006 -0.00005 2.09899 A13 2.06440 -0.00033 -0.00022 0.00008 -0.00015 2.06425 A14 2.07265 0.00036 -0.00022 -0.00009 -0.00031 2.07234 A15 1.75075 -0.00067 0.00018 0.00027 0.00045 1.75119 A16 2.19383 -0.00007 0.00026 0.00031 0.00058 2.19441 A17 2.01588 -0.00031 -0.00001 -0.00001 -0.00001 2.01587 A18 1.75726 0.00100 0.00043 -0.00012 0.00031 1.75757 A19 1.68341 0.00023 0.00024 -0.00012 0.00012 1.68353 A20 1.47688 -0.00015 -0.00019 -0.00033 -0.00052 1.47636 A21 1.92091 0.00016 -0.00007 -0.00001 -0.00008 1.92083 A22 1.89130 -0.00004 -0.00003 0.00004 0.00001 1.89131 A23 1.96019 -0.00020 0.00000 0.00000 0.00000 1.96019 A24 1.84292 -0.00003 0.00004 -0.00001 0.00002 1.84294 A25 1.93749 -0.00012 0.00005 -0.00001 0.00004 1.93753 A26 1.90670 0.00024 0.00001 0.00000 0.00001 1.90671 A27 1.96013 -0.00043 -0.00005 0.00002 -0.00004 1.96010 A28 1.92104 0.00058 0.00010 0.00006 0.00016 1.92119 A29 1.89046 0.00009 -0.00014 0.00002 -0.00012 1.89034 A30 1.93719 -0.00036 0.00005 -0.00004 0.00001 1.93720 A31 1.90717 0.00036 0.00000 -0.00003 -0.00002 1.90715 A32 1.84354 -0.00021 0.00004 -0.00003 0.00001 1.84355 A33 1.75559 -0.00105 -0.00060 -0.00008 -0.00069 1.75490 A34 1.92344 0.00000 -0.00016 0.00013 -0.00003 1.92341 A35 1.91068 -0.00011 0.00019 0.00006 0.00024 1.91093 A36 1.91178 -0.00023 -0.00026 -0.00004 -0.00030 1.91147 A37 1.91965 0.00002 0.00020 0.00000 0.00020 1.91985 A38 1.92087 0.00012 0.00000 0.00002 0.00002 1.92088 A39 1.87683 0.00020 0.00004 -0.00017 -0.00014 1.87669 A40 1.87379 -0.00094 -0.00017 -0.00007 -0.00024 1.87354 A41 1.87244 -0.00051 0.00014 0.00019 0.00034 1.87277 A42 2.15602 -0.00078 0.00001 0.00002 0.00003 2.15605 A43 1.89080 0.00041 0.00024 0.00004 0.00027 1.89107 A44 1.99186 -0.00043 0.00002 -0.00005 -0.00004 1.99183 A45 1.86217 0.00200 0.00018 0.00007 0.00025 1.86241 A46 1.63346 -0.00042 0.00032 0.00001 0.00033 1.63379 A47 1.87249 -0.00105 0.00023 0.00032 0.00055 1.87304 A48 2.16232 -0.00031 0.00009 -0.00011 -0.00002 2.16230 A49 1.89429 -0.00048 -0.00026 -0.00013 -0.00040 1.89390 A50 1.99469 0.00036 -0.00034 -0.00001 -0.00035 1.99433 A51 0.90740 0.00075 0.00011 0.00014 0.00025 0.90765 A52 1.03278 0.00072 -0.00009 0.00009 -0.00001 1.03277 A53 1.33141 -0.00256 -0.00006 -0.00004 -0.00010 1.33131 A54 1.75232 -0.00186 0.00101 0.00047 0.00148 1.75380 A55 1.87384 0.00012 -0.00013 0.00011 -0.00003 1.87381 A56 1.87474 -0.00030 -0.00041 -0.00001 -0.00043 1.87432 D1 -3.00983 0.00025 0.00017 0.00003 0.00020 -3.00963 D2 -0.08746 0.00006 -0.00037 0.00008 -0.00029 -0.08775 D3 0.66603 0.00041 0.00028 -0.00007 0.00022 0.66625 D4 -2.69478 0.00022 -0.00025 -0.00002 -0.00027 -2.69505 D5 -1.12222 0.00000 0.00022 0.00006 0.00028 -1.12194 D6 1.80015 -0.00020 -0.00032 0.00011 -0.00021 1.79994 D7 -2.79810 -0.00007 0.00048 0.00034 0.00082 -2.79728 D8 1.47786 -0.00010 0.00049 0.00034 0.00083 1.47869 D9 -0.63001 -0.00025 0.00050 0.00032 0.00082 -0.62919 D10 0.86338 0.00011 0.00057 0.00024 0.00081 0.86419 D11 -1.14384 0.00008 0.00058 0.00024 0.00082 -1.14302 D12 3.03147 -0.00007 0.00059 0.00022 0.00081 3.03228 D13 -0.97015 -0.00027 0.00040 0.00028 0.00068 -0.96947 D14 -2.97737 -0.00030 0.00041 0.00028 0.00069 -2.97668 D15 1.19794 -0.00044 0.00042 0.00026 0.00068 1.19862 D16 0.98121 0.00037 0.00096 0.00041 0.00137 0.98259 D17 -3.08502 0.00046 0.00125 0.00031 0.00157 -3.08345 D18 -1.04618 0.00044 0.00106 0.00038 0.00144 -1.04474 D19 3.10476 0.00001 0.00095 0.00043 0.00138 3.10614 D20 -0.96147 0.00010 0.00124 0.00033 0.00158 -0.95990 D21 1.07736 0.00009 0.00105 0.00040 0.00145 1.07881 D22 -1.12671 0.00003 0.00092 0.00040 0.00132 -1.12539 D23 1.09025 0.00012 0.00121 0.00030 0.00152 1.09176 D24 3.12908 0.00011 0.00102 0.00037 0.00139 3.13047 D25 0.00484 -0.00007 -0.00044 -0.00002 -0.00046 0.00438 D26 2.92192 -0.00019 -0.00005 -0.00024 -0.00029 2.92163 D27 -2.91689 0.00012 0.00011 -0.00008 0.00004 -2.91686 D28 0.00019 0.00000 0.00051 -0.00030 0.00020 0.00039 D29 3.01526 0.00032 0.00074 -0.00006 0.00068 3.01593 D30 -0.67567 -0.00032 -0.00012 -0.00011 -0.00023 -0.67590 D31 1.12732 -0.00034 0.00020 -0.00012 0.00008 1.12740 D32 1.16078 -0.00026 -0.00040 -0.00042 -0.00082 1.15995 D33 0.09753 0.00044 0.00032 0.00018 0.00050 0.09803 D34 2.68979 -0.00020 -0.00055 0.00014 -0.00041 2.68939 D35 -1.79040 -0.00022 -0.00022 0.00013 -0.00009 -1.79050 D36 -1.75695 -0.00014 -0.00082 -0.00018 -0.00100 -1.75795 D37 0.64055 0.00039 0.00087 0.00036 0.00124 0.64179 D38 2.80832 0.00004 0.00097 0.00037 0.00134 2.80965 D39 -1.46731 0.00015 0.00099 0.00037 0.00137 -1.46594 D40 -3.03555 -0.00024 -0.00003 0.00035 0.00031 -3.03524 D41 -0.86779 -0.00059 0.00006 0.00035 0.00042 -0.86737 D42 1.13977 -0.00048 0.00009 0.00036 0.00044 1.14022 D43 -1.20106 0.00094 0.00058 0.00014 0.00072 -1.20033 D44 0.96671 0.00059 0.00068 0.00015 0.00083 0.96753 D45 2.97427 0.00070 0.00070 0.00016 0.00085 2.97512 D46 -1.59496 0.00045 0.00075 0.00022 0.00097 -1.59399 D47 0.57281 0.00011 0.00084 0.00023 0.00108 0.57388 D48 2.58037 0.00021 0.00087 0.00023 0.00110 2.58147 D49 -0.98871 -0.00016 0.00096 0.00054 0.00151 -0.98720 D50 1.04039 -0.00041 0.00122 0.00065 0.00187 1.04227 D51 -3.11151 0.00009 0.00100 0.00041 0.00141 -3.11009 D52 -1.08240 -0.00017 0.00126 0.00052 0.00178 -1.08062 D53 1.12034 0.00012 0.00085 0.00048 0.00133 1.12166 D54 -3.13374 -0.00013 0.00111 0.00059 0.00169 -3.13205 D55 -2.42640 -0.00016 -0.00002 0.00013 0.00011 -2.42629 D56 -0.30020 0.00016 -0.00037 -0.00014 -0.00050 -0.30070 D57 -0.00536 -0.00004 -0.00103 -0.00043 -0.00146 -0.00682 D58 -2.16414 -0.00021 -0.00115 -0.00049 -0.00164 -2.16578 D59 2.09285 0.00004 -0.00123 -0.00042 -0.00165 2.09120 D60 2.15351 -0.00006 -0.00107 -0.00046 -0.00153 2.15198 D61 -0.00527 -0.00023 -0.00120 -0.00052 -0.00172 -0.00698 D62 -2.03147 0.00002 -0.00128 -0.00044 -0.00172 -2.03319 D63 -2.10433 -0.00003 -0.00099 -0.00048 -0.00148 -2.10581 D64 2.02008 -0.00020 -0.00112 -0.00054 -0.00166 2.01842 D65 -0.00613 0.00005 -0.00120 -0.00047 -0.00166 -0.00779 D66 -0.61401 0.00036 -0.00074 -0.00033 -0.00107 -0.61508 D67 1.56696 -0.00003 -0.00070 -0.00030 -0.00099 1.56597 D68 -2.65111 0.00009 -0.00065 -0.00037 -0.00101 -2.65212 D69 0.42711 -0.00019 0.00049 0.00018 0.00066 0.42777 D70 0.91465 0.00000 0.00049 0.00017 0.00066 0.91531 D71 -0.25524 0.00152 0.00134 0.00053 0.00187 -0.25338 D72 2.23044 0.00018 0.00240 0.00069 0.00309 2.23353 D73 -1.93693 0.00012 0.00245 0.00089 0.00334 -1.93359 D74 0.15475 0.00039 0.00259 0.00081 0.00339 0.15815 D75 -2.23028 -0.00003 -0.00330 -0.00099 -0.00429 -2.23457 D76 1.93562 0.00004 -0.00293 -0.00114 -0.00407 1.93155 D77 -0.15530 -0.00017 -0.00319 -0.00105 -0.00424 -0.15954 D78 0.00343 -0.00017 -0.00106 -0.00054 -0.00160 0.00183 D79 -1.85140 -0.00103 -0.00166 -0.00055 -0.00222 -1.85361 D80 2.01620 -0.00060 -0.00082 -0.00020 -0.00102 2.01518 D81 1.87149 0.00185 -0.00161 -0.00074 -0.00235 1.86913 D82 0.01666 0.00099 -0.00222 -0.00075 -0.00297 0.01369 D83 -2.39892 0.00142 -0.00138 -0.00040 -0.00178 -2.40070 D84 -2.01354 0.00071 -0.00125 -0.00075 -0.00201 -2.01554 D85 2.41482 -0.00015 -0.00186 -0.00076 -0.00262 2.41220 D86 -0.00076 0.00028 -0.00102 -0.00041 -0.00143 -0.00219 D87 -2.33091 -0.00081 0.00024 0.00003 0.00028 -2.33063 D88 -1.38017 -0.00023 -0.00032 -0.00009 -0.00041 -1.38058 D89 1.59162 0.00009 -0.00021 0.00001 -0.00021 1.59142 D90 2.54236 0.00066 -0.00078 -0.00012 -0.00089 2.54147 D91 -1.92085 0.00109 0.00259 0.00088 0.00346 -1.91739 D92 0.09699 -0.00007 0.00258 0.00091 0.00349 0.10048 D93 2.57216 -0.00129 0.00288 0.00094 0.00382 2.57598 D94 1.91035 0.00117 -0.00079 -0.00008 -0.00087 1.90948 D95 -0.09571 -0.00039 -0.00099 -0.00025 -0.00124 -0.09695 D96 -2.58803 0.00026 -0.00043 0.00010 -0.00034 -2.58837 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007620 0.001800 NO RMS Displacement 0.001372 0.001200 NO Predicted change in Energy=-2.676546D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041377 -1.356572 0.314934 2 6 0 0.722160 -0.707710 1.521853 3 6 0 0.710902 0.682188 1.533312 4 6 0 1.014748 1.353955 0.333628 5 1 0 0.930954 -2.438627 0.263651 6 1 0 0.297353 -1.270199 2.350216 7 1 0 0.277666 1.224471 2.370575 8 1 0 0.892092 2.435616 0.302770 9 6 0 2.119186 -0.763736 -0.574973 10 1 0 2.016394 -1.148560 -1.598276 11 1 0 3.095650 -1.121991 -0.221462 12 6 0 2.107639 0.794038 -0.560193 13 1 0 2.006119 1.196377 -1.576905 14 1 0 3.075622 1.160262 -0.192346 15 6 0 -2.507396 -0.013576 0.208276 16 6 0 -0.679012 0.714920 -0.916494 17 6 0 -0.677449 -0.699536 -0.937797 18 1 0 -3.551317 -0.011763 -0.134629 19 1 0 -0.382149 1.327133 -1.761018 20 1 0 -0.368987 -1.290914 -1.792476 21 1 0 -2.468727 -0.029976 1.304705 22 8 0 -1.836734 -1.151374 -0.319149 23 8 0 -1.843097 1.142166 -0.285828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406974 0.000000 3 C 2.397957 1.389991 0.000000 4 C 2.710722 2.397488 1.408131 0.000000 5 H 1.088883 2.150056 3.376380 3.794153 0.000000 6 H 2.168733 1.087676 2.156425 3.386364 2.473949 7 H 3.386842 2.156671 1.087554 2.170071 4.276003 8 H 3.795145 3.375728 2.149785 1.089031 4.874555 9 C 1.518242 2.520218 2.918702 2.555377 2.218208 10 H 2.157383 3.406552 3.855229 3.316343 2.511817 11 H 2.136068 2.973925 3.467177 3.281552 2.579685 12 C 2.554972 2.917142 2.519156 1.518826 3.537433 13 H 3.320743 3.856994 3.408141 2.158189 4.213892 14 H 3.275658 3.459275 2.966201 2.135736 4.214206 15 C 3.795894 3.554904 3.549261 3.780391 4.207872 16 C 2.960952 3.151619 2.816821 2.199999 3.732237 17 C 2.226072 2.829992 3.153262 2.949047 2.656102 18 H 4.806606 4.635826 4.629266 4.788883 5.112636 19 H 3.679440 4.017130 3.530343 2.517853 4.472636 20 H 2.536654 3.537726 4.014991 3.664747 2.689749 21 H 3.880765 3.269287 3.266417 3.872061 4.294557 22 O 2.954267 3.183406 3.644724 3.851460 3.107535 23 O 3.863263 3.642842 3.169189 2.931870 4.562825 6 7 8 9 10 6 H 0.000000 7 H 2.494830 0.000000 8 H 4.275373 2.473906 0.000000 9 C 3.483146 4.002551 3.537237 0.000000 10 H 4.308188 4.940266 4.210030 1.098092 0.000000 11 H 3.803414 4.490610 4.217471 1.098544 1.749605 12 C 4.001086 3.481878 2.217440 1.557887 2.204457 13 H 4.942282 4.309401 2.511961 2.204245 2.345057 14 H 4.482247 3.794898 2.576718 2.182416 2.903319 15 C 3.746148 3.736960 4.190942 4.751997 5.001649 16 C 3.945298 3.461170 2.629784 3.183233 3.347028 17 C 3.476626 3.944537 3.719092 2.820803 2.809741 18 H 4.750828 4.739771 5.091646 5.737069 5.868047 19 H 4.910203 4.185206 2.666766 3.469166 3.450876 20 H 4.195990 4.906762 4.457286 2.819793 2.397502 21 H 3.206624 3.201935 4.286971 5.012039 5.458465 22 O 3.419643 4.165326 4.549701 3.983091 4.059898 23 O 4.165304 3.400130 3.082323 4.406331 4.676069 11 12 13 14 15 11 H 0.000000 12 C 2.182217 0.000000 13 H 2.898126 1.098128 0.000000 14 H 2.282526 1.098373 1.749898 0.000000 15 C 5.727773 4.747772 5.002267 5.719134 0.000000 16 C 4.255043 2.810451 2.806755 3.849675 2.266893 17 C 3.863662 3.182776 3.347310 4.254420 2.265553 18 H 6.739608 5.731858 5.867270 6.730029 1.098798 19 H 4.523663 2.815176 2.398920 3.800626 3.192538 20 H 3.807930 3.463989 3.445898 4.520399 3.194901 21 H 5.872306 5.009987 5.461855 5.864950 1.097234 22 O 4.933440 4.404635 4.675619 5.430560 1.422163 23 O 5.433395 3.975523 4.060331 4.919641 1.421680 16 17 18 19 20 16 C 0.000000 17 C 1.414617 0.000000 18 H 3.064232 3.062225 0.000000 19 H 1.084506 2.207324 3.805445 0.000000 20 H 2.210618 1.084137 3.809450 2.618269 0.000000 21 H 2.948165 2.947168 1.801115 3.948951 3.948595 22 O 2.276005 1.389541 2.067016 3.215245 2.084334 23 O 1.391177 2.275009 2.066985 2.084411 3.219141 21 22 23 21 H 0.000000 22 O 2.072161 0.000000 23 O 2.072469 2.293791 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061410 -1.356377 0.264157 2 6 0 0.815949 -0.696011 1.482041 3 6 0 0.808454 0.693960 1.481668 4 6 0 1.041911 1.354272 0.260063 5 1 0 0.945750 -2.438537 0.229246 6 1 0 0.439907 -1.249998 2.339204 7 1 0 0.426961 1.244798 2.338298 8 1 0 0.920020 2.435950 0.226839 9 6 0 2.085704 -0.774371 -0.693523 10 1 0 1.921403 -1.167936 -1.705412 11 1 0 3.080668 -1.132158 -0.395472 12 6 0 2.078488 0.783498 -0.692071 13 1 0 1.917583 1.177118 -1.704523 14 1 0 3.067434 1.150310 -0.385710 15 6 0 -2.484459 -0.004682 0.356556 16 6 0 -0.724585 0.708853 -0.881392 17 6 0 -0.727408 -0.705735 -0.890049 18 1 0 -3.546915 -0.003044 0.076301 19 1 0 -0.477112 1.312769 -1.747529 20 1 0 -0.471612 -1.305480 -1.756206 21 1 0 -2.380703 -0.011504 1.448852 22 8 0 -1.848852 -1.148922 -0.199560 23 8 0 -1.848169 1.144832 -0.186514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9360420 1.0053334 0.9389639 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5270753974 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.17D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000911 -0.000031 -0.000170 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.492895521 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0096 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 -0.012011175 0.004618409 -0.008784914 2 6 -0.000006831 -0.000023714 -0.000020258 3 6 0.000071944 0.000044052 0.000017798 4 6 -0.011991913 -0.004541684 -0.008771551 5 1 -0.000005796 0.000000630 -0.000002900 6 1 -0.000002648 0.000004860 0.000002021 7 1 -0.000020158 -0.000013782 -0.000000896 8 1 -0.000014381 -0.000010230 -0.000010652 9 6 -0.000018009 -0.000026063 0.000006882 10 1 0.000000848 0.000003075 -0.000003052 11 1 0.000002105 0.000003362 -0.000001173 12 6 -0.000005533 0.000020573 -0.000019331 13 1 -0.000037466 -0.000002224 0.000005201 14 1 0.000002960 -0.000007714 0.000001861 15 6 -0.000009765 0.000093762 0.000016182 16 6 0.012034153 0.004532683 0.008813560 17 6 0.011978583 -0.004637527 0.008829456 18 1 0.000008655 -0.000005097 -0.000001042 19 1 0.000036653 0.000008637 -0.000026199 20 1 0.000007418 -0.000001492 -0.000000528 21 1 0.000006824 -0.000014750 -0.000002148 22 8 0.000046808 -0.000031892 -0.000039298 23 8 -0.000073275 -0.000013875 -0.000009018 ------------------------------------------------------------------- Cartesian Forces: Max 0.012034153 RMS 0.003749740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014909438 RMS 0.001451073 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -6.32D-07 DEPred=-2.68D-07 R= 2.36D+00 Trust test= 2.36D+00 RLast= 1.61D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00355 0.00567 0.00897 0.01766 Eigenvalues --- 0.01956 0.02154 0.02487 0.02727 0.03060 Eigenvalues --- 0.03373 0.03689 0.03862 0.04321 0.04341 Eigenvalues --- 0.05066 0.05228 0.05763 0.06075 0.06230 Eigenvalues --- 0.06958 0.07170 0.07392 0.07873 0.08391 Eigenvalues --- 0.08887 0.09691 0.09974 0.10105 0.10585 Eigenvalues --- 0.11721 0.12077 0.12222 0.13804 0.15367 Eigenvalues --- 0.15691 0.17824 0.19680 0.24502 0.25815 Eigenvalues --- 0.29278 0.29966 0.30541 0.31484 0.32097 Eigenvalues --- 0.32384 0.32559 0.33077 0.33923 0.34640 Eigenvalues --- 0.34838 0.35171 0.35242 0.35264 0.36978 Eigenvalues --- 0.37153 0.41750 0.43491 0.44667 0.45108 Eigenvalues --- 0.481971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.20390111D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.04669 -1.24097 -0.06963 0.36346 -0.09955 Iteration 1 RMS(Cart)= 0.00124813 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65880 -0.00027 0.00004 -0.00002 0.00001 2.65881 R2 2.05769 0.00000 0.00001 -0.00001 0.00000 2.05769 R3 2.86906 -0.00021 -0.00007 0.00001 -0.00006 2.86900 R4 4.20667 -0.01491 0.00000 0.00000 0.00000 4.20667 R5 2.62670 -0.00077 0.00006 -0.00006 0.00001 2.62671 R6 2.05541 0.00000 0.00000 0.00000 -0.00001 2.05540 R7 2.66098 -0.00048 0.00003 -0.00001 0.00002 2.66100 R8 2.05518 0.00000 0.00002 0.00000 0.00002 2.05520 R9 2.05797 0.00074 0.00001 -0.00001 0.00000 2.05797 R10 2.87017 0.00046 -0.00001 0.00001 0.00000 2.87017 R11 4.15740 -0.00943 0.00000 0.00000 0.00000 4.15739 R12 4.75805 -0.00350 -0.00022 0.00002 -0.00020 4.75786 R13 5.03946 -0.00171 0.00064 0.00006 0.00071 5.04017 R14 2.07509 0.00000 -0.00001 0.00002 0.00001 2.07510 R15 2.07595 0.00000 -0.00002 0.00002 -0.00001 2.07594 R16 2.94398 -0.00042 0.00017 -0.00008 0.00009 2.94407 R17 2.07516 -0.00032 -0.00002 0.00000 -0.00001 2.07515 R18 2.07562 0.00000 -0.00002 0.00001 -0.00001 2.07561 R19 4.53330 -0.00123 -0.00148 -0.00114 -0.00262 4.53068 R20 2.07643 -0.00001 -0.00005 -0.00004 -0.00010 2.07633 R21 2.07347 0.00000 0.00005 -0.00002 0.00003 2.07350 R22 2.68750 0.00032 -0.00006 0.00011 0.00005 2.68755 R23 2.68659 0.00015 0.00002 -0.00004 -0.00002 2.68656 R24 2.67324 0.00094 -0.00004 0.00009 0.00006 2.67330 R25 2.04942 0.00140 -0.00003 0.00000 -0.00002 2.04939 R26 2.62894 -0.00015 0.00009 -0.00003 0.00006 2.62900 R27 2.04872 0.00000 0.00001 0.00001 0.00002 2.04874 R28 2.62585 -0.00003 0.00019 -0.00012 0.00008 2.62593 A1 2.06653 -0.00021 0.00001 -0.00001 0.00000 2.06653 A2 2.07577 0.00029 0.00004 0.00006 0.00010 2.07588 A3 1.74308 -0.00050 -0.00013 0.00000 -0.00012 1.74296 A4 2.01796 -0.00014 -0.00002 0.00000 -0.00002 2.01794 A5 1.76043 0.00011 -0.00005 0.00004 -0.00001 1.76042 A6 1.67402 0.00054 0.00013 -0.00015 -0.00003 1.67399 A7 2.06015 -0.00007 -0.00005 0.00002 -0.00002 2.06012 A8 2.09835 0.00003 -0.00001 0.00002 0.00001 2.09836 A9 2.10328 0.00000 -0.00007 0.00000 -0.00007 2.10320 A10 2.05812 -0.00029 -0.00002 0.00000 -0.00002 2.05810 A11 2.10385 0.00010 -0.00013 -0.00001 -0.00015 2.10370 A12 2.09899 0.00017 0.00001 0.00004 0.00006 2.09905 A13 2.06425 -0.00033 -0.00004 0.00005 0.00001 2.06426 A14 2.07234 0.00036 -0.00019 -0.00001 -0.00020 2.07214 A15 1.75119 -0.00066 0.00051 0.00019 0.00070 1.75189 A16 2.19441 -0.00007 0.00058 0.00020 0.00077 2.19518 A17 2.01587 -0.00031 -0.00003 0.00002 -0.00001 2.01586 A18 1.75757 0.00100 0.00002 -0.00012 -0.00011 1.75747 A19 1.68353 0.00022 -0.00005 -0.00020 -0.00025 1.68328 A20 1.47636 -0.00015 -0.00055 -0.00035 -0.00090 1.47546 A21 1.92083 0.00016 -0.00002 0.00002 0.00000 1.92083 A22 1.89131 -0.00004 0.00001 0.00004 0.00005 1.89136 A23 1.96019 -0.00019 -0.00003 0.00001 -0.00002 1.96017 A24 1.84294 -0.00003 0.00006 -0.00003 0.00002 1.84297 A25 1.93753 -0.00012 0.00001 -0.00001 0.00000 1.93753 A26 1.90671 0.00023 -0.00003 -0.00003 -0.00006 1.90665 A27 1.96010 -0.00043 -0.00005 0.00002 -0.00004 1.96006 A28 1.92119 0.00058 0.00002 0.00001 0.00003 1.92122 A29 1.89034 0.00009 0.00003 0.00001 0.00003 1.89038 A30 1.93720 -0.00036 -0.00002 -0.00003 -0.00005 1.93715 A31 1.90715 0.00036 -0.00004 -0.00002 -0.00006 1.90709 A32 1.84355 -0.00021 0.00007 0.00002 0.00009 1.84364 A33 1.75490 -0.00104 -0.00013 0.00010 -0.00003 1.75487 A34 1.92341 0.00001 -0.00007 0.00012 0.00005 1.92346 A35 1.91093 -0.00013 0.00012 -0.00009 0.00004 1.91097 A36 1.91147 -0.00022 -0.00015 -0.00001 -0.00016 1.91131 A37 1.91985 0.00000 0.00004 -0.00010 -0.00006 1.91979 A38 1.92088 0.00013 0.00015 0.00004 0.00020 1.92108 A39 1.87669 0.00021 -0.00009 0.00003 -0.00007 1.87663 A40 1.87354 -0.00094 -0.00017 -0.00005 -0.00022 1.87333 A41 1.87277 -0.00051 0.00025 0.00009 0.00034 1.87311 A42 2.15605 -0.00077 0.00013 -0.00002 0.00011 2.15617 A43 1.89107 0.00040 0.00011 -0.00002 0.00009 1.89117 A44 1.99183 -0.00044 -0.00021 0.00001 -0.00020 1.99162 A45 1.86241 0.00200 0.00016 0.00003 0.00018 1.86260 A46 1.63379 -0.00043 0.00003 -0.00012 -0.00009 1.63370 A47 1.87304 -0.00105 0.00041 0.00020 0.00061 1.87365 A48 2.16230 -0.00032 0.00000 -0.00010 -0.00011 2.16219 A49 1.89390 -0.00047 -0.00021 0.00004 -0.00017 1.89373 A50 1.99433 0.00036 -0.00019 0.00000 -0.00019 1.99414 A51 0.90765 0.00075 0.00017 0.00011 0.00028 0.90792 A52 1.03277 0.00072 0.00001 0.00008 0.00009 1.03286 A53 1.33131 -0.00256 -0.00027 -0.00014 -0.00041 1.33090 A54 1.75380 -0.00187 0.00095 0.00029 0.00123 1.75503 A55 1.87381 0.00012 -0.00001 -0.00010 -0.00011 1.87369 A56 1.87432 -0.00030 -0.00027 -0.00007 -0.00034 1.87397 D1 -3.00963 0.00025 0.00023 0.00000 0.00023 -3.00940 D2 -0.08775 0.00007 -0.00043 0.00023 -0.00019 -0.08795 D3 0.66625 0.00041 0.00018 -0.00011 0.00006 0.66632 D4 -2.69505 0.00023 -0.00048 0.00012 -0.00036 -2.69541 D5 -1.12194 -0.00001 0.00009 0.00005 0.00014 -1.12181 D6 1.79994 -0.00019 -0.00057 0.00028 -0.00029 1.79965 D7 -2.79728 -0.00007 0.00043 0.00028 0.00070 -2.79658 D8 1.47869 -0.00010 0.00036 0.00028 0.00065 1.47934 D9 -0.62919 -0.00024 0.00041 0.00028 0.00069 -0.62850 D10 0.86419 0.00011 0.00037 0.00017 0.00054 0.86473 D11 -1.14302 0.00008 0.00030 0.00018 0.00048 -1.14254 D12 3.03228 -0.00007 0.00035 0.00018 0.00052 3.03280 D13 -0.96947 -0.00026 0.00036 0.00021 0.00057 -0.96890 D14 -2.97668 -0.00029 0.00030 0.00021 0.00051 -2.97617 D15 1.19862 -0.00044 0.00034 0.00021 0.00056 1.19918 D16 0.98259 0.00037 0.00131 0.00032 0.00163 0.98421 D17 -3.08345 0.00045 0.00137 0.00016 0.00153 -3.08192 D18 -1.04474 0.00043 0.00127 0.00016 0.00143 -1.04331 D19 3.10614 0.00002 0.00126 0.00033 0.00159 3.10773 D20 -0.95990 0.00010 0.00132 0.00017 0.00149 -0.95841 D21 1.07881 0.00008 0.00122 0.00017 0.00139 1.08021 D22 -1.12539 0.00003 0.00126 0.00030 0.00156 -1.12383 D23 1.09176 0.00011 0.00132 0.00014 0.00146 1.09322 D24 3.13047 0.00010 0.00122 0.00014 0.00136 3.13184 D25 0.00438 -0.00007 -0.00019 -0.00005 -0.00024 0.00413 D26 2.92163 -0.00019 -0.00087 0.00011 -0.00076 2.92087 D27 -2.91686 0.00011 0.00046 -0.00029 0.00017 -2.91669 D28 0.00039 -0.00001 -0.00022 -0.00012 -0.00035 0.00005 D29 3.01593 0.00031 0.00020 -0.00007 0.00013 3.01606 D30 -0.67590 -0.00032 -0.00031 0.00006 -0.00025 -0.67615 D31 1.12740 -0.00034 -0.00012 -0.00006 -0.00019 1.12722 D32 1.15995 -0.00026 -0.00084 -0.00031 -0.00115 1.15881 D33 0.09803 0.00043 0.00090 -0.00023 0.00067 0.09871 D34 2.68939 -0.00020 0.00039 -0.00010 0.00029 2.68968 D35 -1.79050 -0.00022 0.00058 -0.00022 0.00036 -1.79014 D36 -1.75795 -0.00014 -0.00014 -0.00046 -0.00060 -1.75855 D37 0.64179 0.00039 0.00087 0.00012 0.00099 0.64277 D38 2.80965 0.00004 0.00082 0.00009 0.00091 2.81057 D39 -1.46594 0.00015 0.00093 0.00013 0.00106 -1.46488 D40 -3.03524 -0.00024 0.00036 0.00026 0.00062 -3.03462 D41 -0.86737 -0.00059 0.00032 0.00023 0.00055 -0.86682 D42 1.14022 -0.00048 0.00042 0.00027 0.00070 1.14091 D43 -1.20033 0.00093 0.00035 0.00002 0.00037 -1.19996 D44 0.96753 0.00059 0.00030 0.00000 0.00030 0.96783 D45 2.97512 0.00069 0.00041 0.00003 0.00044 2.97557 D46 -1.59399 0.00045 0.00059 0.00011 0.00069 -1.59329 D47 0.57388 0.00010 0.00054 0.00008 0.00062 0.57450 D48 2.58147 0.00021 0.00065 0.00012 0.00077 2.58224 D49 -0.98720 -0.00015 0.00142 0.00044 0.00186 -0.98534 D50 1.04227 -0.00042 0.00160 0.00044 0.00203 1.04430 D51 -3.11009 0.00009 0.00129 0.00036 0.00165 -3.10845 D52 -1.08062 -0.00018 0.00146 0.00036 0.00182 -1.07881 D53 1.12166 0.00013 0.00133 0.00042 0.00175 1.12341 D54 -3.13205 -0.00014 0.00150 0.00042 0.00192 -3.13013 D55 -2.42629 -0.00016 0.00017 0.00013 0.00030 -2.42599 D56 -0.30070 0.00016 -0.00032 -0.00009 -0.00041 -0.30111 D57 -0.00682 -0.00004 -0.00087 -0.00027 -0.00113 -0.00795 D58 -2.16578 -0.00022 -0.00084 -0.00026 -0.00110 -2.16688 D59 2.09120 0.00004 -0.00089 -0.00026 -0.00115 2.09005 D60 2.15198 -0.00006 -0.00090 -0.00024 -0.00114 2.15084 D61 -0.00698 -0.00023 -0.00088 -0.00024 -0.00111 -0.00810 D62 -2.03319 0.00002 -0.00093 -0.00024 -0.00116 -2.03435 D63 -2.10581 -0.00003 -0.00085 -0.00031 -0.00115 -2.10696 D64 2.01842 -0.00020 -0.00082 -0.00030 -0.00112 2.01730 D65 -0.00779 0.00005 -0.00087 -0.00030 -0.00117 -0.00896 D66 -0.61508 0.00036 -0.00074 -0.00026 -0.00099 -0.61607 D67 1.56597 -0.00003 -0.00080 -0.00026 -0.00106 1.56491 D68 -2.65212 0.00009 -0.00082 -0.00029 -0.00110 -2.65322 D69 0.42777 -0.00019 0.00043 0.00013 0.00056 0.42833 D70 0.91531 0.00000 0.00041 0.00009 0.00050 0.91581 D71 -0.25338 0.00152 0.00144 0.00044 0.00187 -0.25151 D72 2.23353 0.00018 0.00195 0.00047 0.00242 2.23595 D73 -1.93359 0.00011 0.00197 0.00050 0.00247 -1.93112 D74 0.15815 0.00039 0.00212 0.00051 0.00263 0.16078 D75 -2.23457 -0.00002 -0.00292 -0.00056 -0.00348 -2.23805 D76 1.93155 0.00003 -0.00283 -0.00074 -0.00357 1.92798 D77 -0.15954 -0.00017 -0.00291 -0.00066 -0.00356 -0.16310 D78 0.00183 -0.00017 -0.00152 -0.00043 -0.00194 -0.00012 D79 -1.85361 -0.00102 -0.00169 -0.00023 -0.00192 -1.85553 D80 2.01518 -0.00060 -0.00106 -0.00016 -0.00122 2.01396 D81 1.86913 0.00186 -0.00173 -0.00046 -0.00219 1.86694 D82 0.01369 0.00101 -0.00190 -0.00026 -0.00216 0.01153 D83 -2.40070 0.00143 -0.00128 -0.00019 -0.00147 -2.40217 D84 -2.01554 0.00071 -0.00177 -0.00050 -0.00227 -2.01782 D85 2.41220 -0.00013 -0.00194 -0.00030 -0.00225 2.40995 D86 -0.00219 0.00029 -0.00132 -0.00023 -0.00155 -0.00374 D87 -2.33063 -0.00081 -0.00005 -0.00005 -0.00010 -2.33073 D88 -1.38058 -0.00024 -0.00056 -0.00014 -0.00070 -1.38127 D89 1.59142 0.00009 -0.00013 0.00000 -0.00013 1.59129 D90 2.54147 0.00067 -0.00064 -0.00009 -0.00073 2.54074 D91 -1.91739 0.00109 0.00261 0.00057 0.00318 -1.91421 D92 0.10048 -0.00007 0.00260 0.00055 0.00315 0.10363 D93 2.57598 -0.00130 0.00271 0.00050 0.00321 2.57918 D94 1.90948 0.00117 -0.00022 -0.00002 -0.00024 1.90924 D95 -0.09695 -0.00039 -0.00051 -0.00017 -0.00068 -0.09763 D96 -2.58837 0.00026 -0.00004 -0.00006 -0.00010 -2.58847 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006704 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-1.835390D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041833 -1.356844 0.314734 2 6 0 0.722390 -0.708401 1.521827 3 6 0 0.710235 0.681491 1.533499 4 6 0 1.013745 1.353624 0.333926 5 1 0 0.931900 -2.438937 0.263206 6 1 0 0.297719 -1.271223 2.350029 7 1 0 0.276112 1.223231 2.370668 8 1 0 0.890520 2.435223 0.303233 9 6 0 2.119123 -0.763321 -0.575288 10 1 0 2.015908 -1.147523 -1.598787 11 1 0 3.095828 -1.121581 -0.222464 12 6 0 2.107336 0.794490 -0.559530 13 1 0 2.006408 1.197405 -1.576065 14 1 0 3.075026 1.160563 -0.190777 15 6 0 -2.506737 -0.012226 0.208488 16 6 0 -0.678740 0.714186 -0.917715 17 6 0 -0.677573 -0.700323 -0.937473 18 1 0 -3.551344 -0.011060 -0.132158 19 1 0 -0.380442 1.325479 -1.762382 20 1 0 -0.369804 -1.292627 -1.791772 21 1 0 -2.465652 -0.026685 1.304875 22 8 0 -1.837110 -1.150951 -0.318325 23 8 0 -1.843689 1.142606 -0.289376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406981 0.000000 3 C 2.397948 1.389994 0.000000 4 C 2.710681 2.397486 1.408140 0.000000 5 H 1.088883 2.150064 3.376367 3.794103 0.000000 6 H 2.168746 1.087673 2.156382 3.386323 2.473979 7 H 3.386736 2.156594 1.087564 2.170120 4.275854 8 H 3.795102 3.375738 2.149798 1.089029 4.874500 9 C 1.518211 2.520271 2.918806 2.555383 2.218166 10 H 2.157359 3.406500 3.855034 3.315938 2.511940 11 H 2.136077 2.974302 3.467784 3.281962 2.579513 12 C 2.554970 2.916984 2.519014 1.518827 3.537456 13 H 3.321101 3.857166 3.408170 2.158205 4.214317 14 H 3.275173 3.458458 2.965616 2.135758 4.213727 15 C 3.796266 3.554825 3.547648 3.778237 4.209055 16 C 2.961160 3.152504 2.817583 2.199998 3.732415 17 C 2.226073 2.829862 3.152955 2.948849 2.656090 18 H 4.807090 4.635381 4.627645 4.787446 5.113743 19 H 3.678605 4.017329 3.530883 2.517749 4.471697 20 H 2.536575 3.537534 4.015104 3.665439 2.689125 21 H 3.879710 3.267326 3.261908 3.867066 4.295043 22 O 2.954906 3.183245 3.643634 3.850416 3.108778 23 O 3.865028 3.645743 3.171440 2.932229 4.564723 6 7 8 9 10 6 H 0.000000 7 H 2.494633 0.000000 8 H 4.275339 2.474006 0.000000 9 C 3.483239 4.002715 3.537223 0.000000 10 H 4.308203 4.940034 4.209542 1.098095 0.000000 11 H 3.803882 4.491466 4.217890 1.098539 1.749618 12 C 4.000926 3.481847 2.217433 1.557935 2.204502 13 H 4.942464 4.309442 2.511804 2.204246 2.345057 14 H 4.481374 3.794581 2.576989 2.182414 2.903702 15 C 3.746497 3.734384 4.188119 4.751529 5.000946 16 C 3.946323 3.461839 2.629688 3.182502 3.345287 17 C 3.476318 3.943776 3.718859 2.820754 2.809299 18 H 4.750216 4.736775 5.089599 5.737286 5.868291 19 H 4.910671 4.186123 2.667142 3.467001 3.447462 20 H 4.195302 4.906389 4.458063 2.820417 2.397899 21 H 3.205845 3.196166 4.281141 5.009771 5.456364 22 O 3.419367 4.163308 4.548290 3.983474 4.060214 23 O 4.168771 3.402336 3.081874 4.406607 4.675012 11 12 13 14 15 11 H 0.000000 12 C 2.182213 0.000000 13 H 2.897717 1.098121 0.000000 14 H 2.282459 1.098368 1.749950 0.000000 15 C 5.727575 4.746611 5.001631 5.717598 0.000000 16 C 4.254501 2.810154 2.806590 3.849474 2.266623 17 C 3.863580 3.183241 3.348570 4.254697 2.265513 18 H 6.739904 5.731685 5.868037 6.729407 1.098747 19 H 4.521493 2.813866 2.397534 3.799658 3.192948 20 H 3.808226 3.465646 3.448647 4.521966 3.194832 21 H 5.870402 5.006251 5.458711 5.860516 1.097251 22 O 4.933956 4.404722 4.676464 5.430327 1.422191 23 O 5.434137 3.975522 4.059781 4.919737 1.421667 16 17 18 19 20 16 C 0.000000 17 C 1.414647 0.000000 18 H 3.065116 3.063034 0.000000 19 H 1.084492 2.207404 3.807701 0.000000 20 H 2.210592 1.084146 3.810371 2.618292 0.000000 21 H 2.946498 2.946038 1.801121 3.947723 3.947710 22 O 2.275923 1.389582 2.067029 3.215569 2.084252 23 O 1.391209 2.275136 2.066820 2.084295 3.218679 21 22 23 21 H 0.000000 22 O 2.072153 0.000000 23 O 2.072610 2.293749 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062608 -1.356790 0.260880 2 6 0 0.817000 -0.699625 1.480473 3 6 0 0.808055 0.690337 1.483432 4 6 0 1.040577 1.353801 0.263347 5 1 0 0.947854 -2.438958 0.223343 6 1 0 0.441547 -1.255988 2.336352 7 1 0 0.425684 1.238589 2.341340 8 1 0 0.917677 2.435440 0.232739 9 6 0 2.085876 -0.771570 -0.695888 10 1 0 1.921023 -1.162350 -1.708769 11 1 0 3.081268 -1.129615 -0.399599 12 6 0 2.077844 0.786333 -0.690010 13 1 0 1.917101 1.182692 -1.701411 14 1 0 3.066487 1.152729 -0.382193 15 6 0 -2.483555 -0.005126 0.357625 16 6 0 -0.724792 0.709760 -0.880628 17 6 0 -0.727342 -0.704848 -0.890835 18 1 0 -3.546640 -0.003935 0.079967 19 1 0 -0.476383 1.314760 -1.745724 20 1 0 -0.472213 -1.303500 -1.757955 21 1 0 -2.377082 -0.012375 1.449674 22 8 0 -1.848633 -1.148799 -0.200508 23 8 0 -1.849360 1.144909 -0.186760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9358044 1.0053287 0.9390231 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5247057390 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.17D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001019 -0.000066 -0.000195 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.492895953 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0096 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 -0.012038874 0.004603797 -0.008772252 2 6 -0.000009496 -0.000010681 -0.000019637 3 6 0.000020831 0.000020508 0.000003864 4 6 -0.011958699 -0.004519364 -0.008787483 5 1 -0.000003396 0.000000210 0.000000050 6 1 0.000005313 -0.000001660 0.000002755 7 1 0.000002596 -0.000002647 0.000002680 8 1 -0.000018930 -0.000009185 -0.000011868 9 6 -0.000012734 0.000002438 0.000000494 10 1 0.000000947 -0.000000838 -0.000001769 11 1 0.000002273 -0.000001727 -0.000003245 12 6 -0.000001019 -0.000003163 -0.000021018 13 1 -0.000029026 -0.000000831 0.000007104 14 1 0.000001729 -0.000002154 0.000002181 15 6 -0.000028285 0.000094328 0.000022946 16 6 0.012029048 0.004546195 0.008841220 17 6 0.011959838 -0.004646142 0.008806835 18 1 0.000006218 -0.000005940 -0.000001606 19 1 0.000015893 -0.000000209 -0.000030285 20 1 0.000030446 -0.000000083 0.000007744 21 1 0.000005204 -0.000007789 -0.000005036 22 8 0.000064253 -0.000020204 -0.000056866 23 8 -0.000044129 -0.000034860 0.000013190 ------------------------------------------------------------------- Cartesian Forces: Max 0.012038874 RMS 0.003748395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014917581 RMS 0.001451822 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -4.32D-07 DEPred=-1.84D-07 R= 2.36D+00 Trust test= 2.36D+00 RLast= 1.44D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00297 0.00574 0.00895 0.01555 Eigenvalues --- 0.01934 0.02136 0.02450 0.02711 0.03149 Eigenvalues --- 0.03380 0.03689 0.03801 0.04244 0.04351 Eigenvalues --- 0.04952 0.05240 0.05742 0.06081 0.06270 Eigenvalues --- 0.06909 0.07136 0.07256 0.07755 0.08378 Eigenvalues --- 0.08849 0.09649 0.09815 0.10057 0.10485 Eigenvalues --- 0.11695 0.11978 0.12202 0.13753 0.15344 Eigenvalues --- 0.15576 0.17708 0.19927 0.24490 0.25771 Eigenvalues --- 0.29006 0.29975 0.30531 0.31480 0.32196 Eigenvalues --- 0.32383 0.32591 0.33075 0.33922 0.34530 Eigenvalues --- 0.34829 0.35092 0.35241 0.35265 0.36994 Eigenvalues --- 0.37158 0.40677 0.43214 0.44802 0.45186 Eigenvalues --- 0.480851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.20339941D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09404 -1.58134 0.22312 0.41168 -0.14751 Iteration 1 RMS(Cart)= 0.00073052 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65881 -0.00027 -0.00002 0.00000 -0.00002 2.65878 R2 2.05769 0.00000 0.00000 0.00000 0.00000 2.05769 R3 2.86900 -0.00019 -0.00007 0.00002 -0.00005 2.86896 R4 4.20667 -0.01492 0.00000 0.00000 0.00000 4.20667 R5 2.62671 -0.00077 0.00000 0.00004 0.00005 2.62675 R6 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R7 2.66100 -0.00048 -0.00002 -0.00001 -0.00003 2.66097 R8 2.05520 0.00000 0.00000 0.00000 0.00001 2.05521 R9 2.05797 0.00074 -0.00002 0.00000 -0.00002 2.05795 R10 2.87017 0.00046 -0.00002 0.00003 0.00001 2.87017 R11 4.15739 -0.00944 0.00000 0.00000 0.00000 4.15739 R12 4.75786 -0.00350 0.00026 -0.00002 0.00025 4.75810 R13 5.04017 -0.00171 0.00019 0.00015 0.00035 5.04051 R14 2.07510 0.00000 0.00002 0.00000 0.00001 2.07511 R15 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 R16 2.94407 -0.00042 0.00004 0.00001 0.00006 2.94413 R17 2.07515 -0.00032 -0.00002 -0.00001 -0.00003 2.07512 R18 2.07561 0.00000 0.00000 0.00000 0.00000 2.07562 R19 4.53068 -0.00122 -0.00155 -0.00103 -0.00258 4.52811 R20 2.07633 -0.00001 -0.00007 0.00000 -0.00007 2.07626 R21 2.07350 0.00000 0.00000 0.00000 0.00000 2.07350 R22 2.68755 0.00033 0.00024 0.00004 0.00028 2.68783 R23 2.68656 0.00015 -0.00015 -0.00003 -0.00018 2.68639 R24 2.67330 0.00094 0.00011 -0.00002 0.00009 2.67339 R25 2.04939 0.00140 0.00002 0.00001 0.00003 2.04942 R26 2.62900 -0.00016 0.00015 0.00000 0.00015 2.62916 R27 2.04874 0.00000 0.00002 0.00000 0.00002 2.04876 R28 2.62593 -0.00004 -0.00015 -0.00002 -0.00017 2.62576 A1 2.06653 -0.00021 -0.00001 0.00001 0.00000 2.06653 A2 2.07588 0.00029 0.00009 -0.00002 0.00007 2.07595 A3 1.74296 -0.00050 0.00001 0.00003 0.00003 1.74299 A4 2.01794 -0.00014 0.00002 0.00000 0.00002 2.01797 A5 1.76042 0.00011 -0.00007 0.00004 -0.00003 1.76039 A6 1.67399 0.00053 -0.00012 -0.00007 -0.00019 1.67380 A7 2.06012 -0.00007 0.00004 0.00001 0.00005 2.06018 A8 2.09836 0.00003 0.00003 -0.00004 -0.00001 2.09835 A9 2.10320 0.00000 -0.00009 0.00005 -0.00004 2.10316 A10 2.05810 -0.00029 -0.00007 0.00002 -0.00005 2.05805 A11 2.10370 0.00011 -0.00016 0.00008 -0.00008 2.10363 A12 2.09905 0.00016 0.00011 -0.00004 0.00007 2.09912 A13 2.06426 -0.00033 0.00012 -0.00001 0.00011 2.06438 A14 2.07214 0.00036 -0.00009 0.00001 -0.00008 2.07205 A15 1.75189 -0.00067 0.00050 0.00006 0.00057 1.75246 A16 2.19518 -0.00008 0.00051 0.00008 0.00058 2.19577 A17 2.01586 -0.00031 0.00000 0.00004 0.00005 2.01591 A18 1.75747 0.00100 -0.00032 0.00000 -0.00033 1.75714 A19 1.68328 0.00022 -0.00026 -0.00015 -0.00042 1.68287 A20 1.47546 -0.00015 -0.00057 -0.00025 -0.00082 1.47464 A21 1.92083 0.00016 0.00005 -0.00006 -0.00001 1.92082 A22 1.89136 -0.00004 0.00008 -0.00003 0.00006 1.89142 A23 1.96017 -0.00019 -0.00003 0.00003 0.00000 1.96017 A24 1.84297 -0.00003 0.00000 -0.00003 -0.00004 1.84293 A25 1.93753 -0.00012 -0.00003 0.00003 0.00001 1.93754 A26 1.90665 0.00023 -0.00007 0.00006 -0.00001 1.90664 A27 1.96006 -0.00043 -0.00001 0.00000 -0.00001 1.96005 A28 1.92122 0.00058 0.00000 -0.00008 -0.00007 1.92115 A29 1.89038 0.00009 0.00006 -0.00002 0.00005 1.89043 A30 1.93715 -0.00036 -0.00006 0.00003 -0.00003 1.93713 A31 1.90709 0.00036 -0.00007 0.00005 -0.00002 1.90708 A32 1.84364 -0.00021 0.00008 0.00001 0.00009 1.84373 A33 1.75487 -0.00104 0.00011 0.00019 0.00030 1.75517 A34 1.92346 0.00001 0.00012 -0.00001 0.00010 1.92356 A35 1.91097 -0.00012 -0.00007 0.00000 -0.00006 1.91090 A36 1.91131 -0.00021 -0.00002 0.00003 0.00000 1.91131 A37 1.91979 0.00001 -0.00014 0.00001 -0.00013 1.91966 A38 1.92108 0.00012 0.00015 0.00005 0.00020 1.92127 A39 1.87663 0.00019 -0.00004 -0.00007 -0.00011 1.87652 A40 1.87333 -0.00094 -0.00008 0.00003 -0.00005 1.87328 A41 1.87311 -0.00051 0.00023 0.00001 0.00024 1.87335 A42 2.15617 -0.00078 0.00007 -0.00009 -0.00002 2.15615 A43 1.89117 0.00040 -0.00005 -0.00001 -0.00006 1.89111 A44 1.99162 -0.00043 -0.00023 0.00008 -0.00015 1.99148 A45 1.86260 0.00200 0.00003 0.00000 0.00003 1.86262 A46 1.63370 -0.00043 -0.00029 -0.00016 -0.00045 1.63326 A47 1.87365 -0.00105 0.00046 0.00009 0.00055 1.87420 A48 2.16219 -0.00032 -0.00012 0.00001 -0.00011 2.16208 A49 1.89373 -0.00047 0.00001 -0.00002 -0.00002 1.89371 A50 1.99414 0.00037 0.00001 0.00007 0.00008 1.99422 A51 0.90792 0.00075 0.00011 0.00008 0.00019 0.90811 A52 1.03286 0.00072 0.00003 0.00007 0.00010 1.03297 A53 1.33090 -0.00256 -0.00036 -0.00008 -0.00044 1.33046 A54 1.75503 -0.00187 0.00046 0.00018 0.00065 1.75568 A55 1.87369 0.00012 -0.00009 0.00004 -0.00006 1.87363 A56 1.87397 -0.00029 -0.00013 0.00003 -0.00011 1.87387 D1 -3.00940 0.00025 0.00012 -0.00002 0.00010 -3.00930 D2 -0.08795 0.00007 0.00003 0.00009 0.00011 -0.08783 D3 0.66632 0.00041 -0.00008 -0.00001 -0.00009 0.66623 D4 -2.69541 0.00023 -0.00017 0.00009 -0.00008 -2.69549 D5 -1.12181 -0.00001 0.00004 0.00006 0.00009 -1.12171 D6 1.79965 -0.00019 -0.00005 0.00016 0.00011 1.79976 D7 -2.79658 -0.00007 0.00051 0.00001 0.00052 -2.79606 D8 1.47934 -0.00010 0.00044 0.00009 0.00053 1.47987 D9 -0.62850 -0.00024 0.00049 0.00002 0.00051 -0.62799 D10 0.86473 0.00011 0.00033 0.00001 0.00034 0.86507 D11 -1.14254 0.00008 0.00026 0.00009 0.00035 -1.14219 D12 3.03280 -0.00006 0.00031 0.00002 0.00033 3.03314 D13 -0.96890 -0.00026 0.00047 -0.00001 0.00046 -0.96844 D14 -2.97617 -0.00029 0.00040 0.00008 0.00048 -2.97569 D15 1.19918 -0.00043 0.00045 0.00001 0.00046 1.19963 D16 0.98421 0.00037 0.00087 0.00010 0.00096 0.98517 D17 -3.08192 0.00045 0.00062 0.00004 0.00066 -3.08126 D18 -1.04331 0.00043 0.00062 0.00008 0.00070 -1.04261 D19 3.10773 0.00001 0.00083 0.00013 0.00096 3.10869 D20 -0.95841 0.00009 0.00059 0.00008 0.00066 -0.95775 D21 1.08021 0.00008 0.00059 0.00011 0.00070 1.08091 D22 -1.12383 0.00003 0.00081 0.00012 0.00093 -1.12290 D23 1.09322 0.00011 0.00056 0.00007 0.00063 1.09385 D24 3.13184 0.00010 0.00056 0.00011 0.00067 3.13250 D25 0.00413 -0.00008 -0.00004 -0.00004 -0.00009 0.00405 D26 2.92087 -0.00018 -0.00061 0.00024 -0.00037 2.92050 D27 -2.91669 0.00010 0.00003 -0.00014 -0.00010 -2.91679 D28 0.00005 0.00000 -0.00053 0.00015 -0.00039 -0.00034 D29 3.01606 0.00031 -0.00026 -0.00003 -0.00028 3.01578 D30 -0.67615 -0.00032 -0.00020 0.00008 -0.00012 -0.67627 D31 1.12722 -0.00034 -0.00023 -0.00006 -0.00029 1.12692 D32 1.15881 -0.00026 -0.00072 -0.00021 -0.00093 1.15787 D33 0.09871 0.00042 0.00034 -0.00032 0.00002 0.09873 D34 2.68968 -0.00020 0.00040 -0.00022 0.00019 2.68987 D35 -1.79014 -0.00023 0.00037 -0.00036 0.00001 -1.79013 D36 -1.75855 -0.00015 -0.00012 -0.00050 -0.00063 -1.75918 D37 0.64277 0.00038 0.00060 -0.00007 0.00054 0.64331 D38 2.81057 0.00004 0.00052 -0.00008 0.00044 2.81101 D39 -1.46488 0.00014 0.00065 -0.00012 0.00053 -1.46435 D40 -3.03462 -0.00024 0.00070 0.00002 0.00072 -3.03390 D41 -0.86682 -0.00059 0.00062 0.00000 0.00062 -0.86620 D42 1.14091 -0.00048 0.00075 -0.00003 0.00071 1.14162 D43 -1.19996 0.00094 0.00020 -0.00005 0.00014 -1.19982 D44 0.96783 0.00059 0.00012 -0.00007 0.00005 0.96788 D45 2.97557 0.00070 0.00024 -0.00011 0.00014 2.97570 D46 -1.59329 0.00045 0.00039 -0.00001 0.00038 -1.59291 D47 0.57450 0.00011 0.00031 -0.00003 0.00028 0.57479 D48 2.58224 0.00021 0.00044 -0.00006 0.00037 2.58261 D49 -0.98534 -0.00016 0.00107 0.00019 0.00126 -0.98409 D50 1.04430 -0.00043 0.00109 0.00020 0.00129 1.04558 D51 -3.10845 0.00008 0.00088 0.00018 0.00105 -3.10739 D52 -1.07881 -0.00018 0.00090 0.00019 0.00108 -1.07772 D53 1.12341 0.00012 0.00102 0.00017 0.00119 1.12460 D54 -3.13013 -0.00015 0.00104 0.00018 0.00122 -3.12891 D55 -2.42599 -0.00016 0.00018 0.00010 0.00028 -2.42570 D56 -0.30111 0.00016 -0.00023 -0.00005 -0.00027 -0.30138 D57 -0.00795 -0.00004 -0.00068 0.00002 -0.00066 -0.00861 D58 -2.16688 -0.00022 -0.00064 0.00010 -0.00054 -2.16742 D59 2.09005 0.00004 -0.00066 0.00003 -0.00062 2.08943 D60 2.15084 -0.00006 -0.00066 -0.00002 -0.00068 2.15016 D61 -0.00810 -0.00023 -0.00062 0.00006 -0.00056 -0.00865 D62 -2.03435 0.00002 -0.00064 0.00000 -0.00064 -2.03499 D63 -2.10696 -0.00003 -0.00072 0.00000 -0.00073 -2.10769 D64 2.01730 -0.00020 -0.00068 0.00007 -0.00060 2.01669 D65 -0.00896 0.00005 -0.00070 0.00001 -0.00068 -0.00965 D66 -0.61607 0.00036 -0.00060 -0.00014 -0.00073 -0.61681 D67 1.56491 -0.00003 -0.00065 -0.00017 -0.00082 1.56409 D68 -2.65322 0.00009 -0.00071 -0.00009 -0.00080 -2.65402 D69 0.42833 -0.00019 0.00032 0.00008 0.00040 0.42873 D70 0.91581 0.00000 0.00029 0.00004 0.00034 0.91615 D71 -0.25151 0.00151 0.00107 0.00024 0.00131 -0.25020 D72 2.23595 0.00018 0.00126 0.00018 0.00144 2.23739 D73 -1.93112 0.00012 0.00127 0.00017 0.00144 -1.92968 D74 0.16078 0.00039 0.00135 0.00018 0.00153 0.16231 D75 -2.23805 -0.00001 -0.00168 -0.00022 -0.00190 -2.23995 D76 1.92798 0.00004 -0.00191 -0.00025 -0.00215 1.92583 D77 -0.16310 -0.00016 -0.00180 -0.00024 -0.00204 -0.16514 D78 -0.00012 -0.00017 -0.00109 -0.00016 -0.00125 -0.00137 D79 -1.85553 -0.00101 -0.00067 0.00004 -0.00063 -1.85616 D80 2.01396 -0.00059 -0.00054 -0.00007 -0.00061 2.01335 D81 1.86694 0.00186 -0.00093 -0.00019 -0.00113 1.86582 D82 0.01153 0.00102 -0.00051 0.00000 -0.00051 0.01102 D83 -2.40217 0.00143 -0.00038 -0.00010 -0.00048 -2.40265 D84 -2.01782 0.00072 -0.00129 -0.00018 -0.00148 -2.01929 D85 2.40995 -0.00012 -0.00087 0.00002 -0.00086 2.40909 D86 -0.00374 0.00029 -0.00074 -0.00009 -0.00083 -0.00458 D87 -2.33073 -0.00082 -0.00026 -0.00007 -0.00033 -2.33105 D88 -1.38127 -0.00024 -0.00057 -0.00010 -0.00067 -1.38195 D89 1.59129 0.00009 0.00004 -0.00004 0.00001 1.59130 D90 2.54074 0.00067 -0.00027 -0.00007 -0.00034 2.54041 D91 -1.91421 0.00108 0.00157 0.00017 0.00174 -1.91247 D92 0.10363 -0.00008 0.00157 0.00021 0.00178 0.10541 D93 2.57918 -0.00131 0.00138 0.00014 0.00152 2.58070 D94 1.90924 0.00116 -0.00010 -0.00003 -0.00013 1.90911 D95 -0.09763 -0.00039 -0.00038 -0.00006 -0.00044 -0.09807 D96 -2.58847 0.00025 -0.00020 -0.00013 -0.00033 -2.58880 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004016 0.001800 NO RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-6.946601D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042106 -1.357019 0.314746 2 6 0 0.722682 -0.708809 1.521954 3 6 0 0.710052 0.681101 1.533843 4 6 0 1.013213 1.353448 0.334319 5 1 0 0.932426 -2.439133 0.263100 6 1 0 0.298365 -1.271867 2.350177 7 1 0 0.275575 1.222490 2.371059 8 1 0 0.889410 2.434968 0.303551 9 6 0 2.118916 -0.763076 -0.575536 10 1 0 2.015232 -1.146890 -1.599140 11 1 0 3.095841 -1.121389 -0.223373 12 6 0 2.107021 0.794758 -0.559155 13 1 0 2.006136 1.198042 -1.575533 14 1 0 3.074637 1.160732 -0.190109 15 6 0 -2.506500 -0.011305 0.208372 16 6 0 -0.678412 0.713756 -0.918355 17 6 0 -0.677620 -0.700813 -0.937188 18 1 0 -3.551419 -0.010543 -0.131190 19 1 0 -0.379328 1.324406 -1.763229 20 1 0 -0.369799 -1.293663 -1.791101 21 1 0 -2.464176 -0.024787 1.304723 22 8 0 -1.837357 -1.150675 -0.318063 23 8 0 -1.844006 1.142862 -0.291501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406968 0.000000 3 C 2.397997 1.390018 0.000000 4 C 2.710692 2.397454 1.408124 0.000000 5 H 1.088883 2.150053 3.376403 3.794110 0.000000 6 H 2.168729 1.087673 2.156380 3.386292 2.473951 7 H 3.386719 2.156572 1.087568 2.170154 4.275796 8 H 3.795077 3.375743 2.149846 1.089018 4.874459 9 C 1.518186 2.520293 2.918907 2.555404 2.218160 10 H 2.157333 3.406439 3.854948 3.315720 2.512030 11 H 2.136100 2.974605 3.468252 3.282253 2.579432 12 C 2.554974 2.916868 2.518944 1.518831 3.537488 13 H 3.321271 3.857170 3.408119 2.158144 4.214554 14 H 3.274925 3.458039 2.965352 2.135799 4.213489 15 C 3.796691 3.555225 3.547183 3.777141 4.209936 16 C 2.961221 3.153072 2.818186 2.199998 3.732472 17 C 2.226073 2.829892 3.152985 2.948836 2.656068 18 H 4.807528 4.635558 4.627185 4.786756 5.114527 19 H 3.678110 4.017563 3.531469 2.517880 4.471122 20 H 2.536155 3.537217 4.015100 3.665697 2.688427 21 H 3.879293 3.266671 3.259832 3.864382 4.295457 22 O 2.955390 3.183506 3.643385 3.849933 3.109594 23 O 3.866080 3.647628 3.173061 2.932523 4.565834 6 7 8 9 10 6 H 0.000000 7 H 2.494549 0.000000 8 H 4.275353 2.474164 0.000000 9 C 3.483256 4.002849 3.537226 0.000000 10 H 4.308173 4.939924 4.209206 1.098102 0.000000 11 H 3.804166 4.492077 4.218254 1.098540 1.749600 12 C 4.000798 3.481854 2.217460 1.557966 2.204539 13 H 4.942482 4.309412 2.511577 2.204245 2.345068 14 H 4.480879 3.794489 2.577324 2.182429 2.903933 15 C 3.747481 3.733551 4.186349 4.751225 5.000271 16 C 3.947163 3.462535 2.629389 3.181761 3.343829 17 C 3.476409 3.943625 3.718620 2.820510 2.808667 18 H 4.750680 4.735769 5.088269 5.737285 5.868029 19 H 4.911213 4.187078 2.667324 3.465461 3.445018 20 H 4.194891 4.906233 4.458236 2.820075 2.397241 21 H 3.206216 3.193589 4.277766 5.008510 5.454963 22 O 3.419869 4.162664 4.547362 3.983544 4.060002 23 O 4.171227 3.404143 3.081426 4.406588 4.674034 11 12 13 14 15 11 H 0.000000 12 C 2.182232 0.000000 13 H 2.897508 1.098108 0.000000 14 H 2.282462 1.098368 1.749997 0.000000 15 C 5.727558 4.745884 5.000872 5.716778 0.000000 16 C 4.253910 2.809666 2.805925 3.849092 2.266525 17 C 3.863344 3.183373 3.348982 4.254751 2.265510 18 H 6.740070 5.731457 5.867982 6.729040 1.098708 19 H 4.519942 2.812873 2.396171 3.798864 3.193149 20 H 3.807639 3.466098 3.449656 4.522320 3.194969 21 H 5.869533 5.004152 5.456636 5.858194 1.097250 22 O 4.934194 4.404651 4.676552 5.430162 1.422339 23 O 5.434479 3.975352 4.058987 4.919720 1.421574 16 17 18 19 20 16 C 0.000000 17 C 1.414695 0.000000 18 H 3.065682 3.063467 0.000000 19 H 1.084508 2.207450 3.808911 0.000000 20 H 2.210579 1.084155 3.811090 2.618235 0.000000 21 H 2.945585 2.945328 1.801151 3.947055 3.947225 22 O 2.275875 1.389490 2.067082 3.215646 2.084230 23 O 1.391289 2.275193 2.066713 2.084280 3.218499 21 22 23 21 H 0.000000 22 O 2.072187 0.000000 23 O 2.072666 2.293700 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063355 -1.356997 0.259193 2 6 0 0.817937 -0.701493 1.479703 3 6 0 0.808186 0.688482 1.484465 4 6 0 1.039867 1.353586 0.265131 5 1 0 0.949106 -2.439173 0.220342 6 1 0 0.443209 -1.259145 2.335061 7 1 0 0.425558 1.235329 2.343162 8 1 0 0.916109 2.435149 0.235727 9 6 0 2.085724 -0.770032 -0.697427 10 1 0 1.920221 -1.159330 -1.710780 11 1 0 3.081465 -1.128219 -0.402482 12 6 0 2.077235 0.787888 -0.689175 13 1 0 1.916173 1.185709 -1.699936 14 1 0 3.065814 1.154088 -0.380915 15 6 0 -2.483161 -0.005232 0.358276 16 6 0 -0.724853 0.710125 -0.880170 17 6 0 -0.727373 -0.704526 -0.891014 18 1 0 -3.546569 -0.004392 0.082009 19 1 0 -0.476057 1.315510 -1.744905 20 1 0 -0.472255 -1.302687 -1.758488 21 1 0 -2.375156 -0.012704 1.450172 22 8 0 -1.848567 -1.148763 -0.200898 23 8 0 -1.850073 1.144894 -0.186960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9355695 1.0053007 0.9390544 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5194241135 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.17D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000518 -0.000083 -0.000113 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.492896158 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0096 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 -0.012054719 0.004598317 -0.008763700 2 6 -0.000000903 0.000007451 -0.000002602 3 6 -0.000013713 -0.000012717 -0.000004443 4 6 -0.011954086 -0.004512771 -0.008830483 5 1 0.000001267 0.000000311 0.000001590 6 1 0.000002792 -0.000002810 0.000000648 7 1 0.000013439 0.000003622 0.000003563 8 1 -0.000007509 -0.000002560 -0.000001431 9 6 -0.000000603 0.000014756 -0.000004138 10 1 0.000001513 -0.000000142 -0.000001728 11 1 0.000000261 -0.000000509 -0.000001277 12 6 0.000006352 -0.000011642 -0.000013918 13 1 -0.000015423 -0.000000129 0.000002563 14 1 0.000000117 -0.000000952 0.000001230 15 6 0.000002670 0.000029939 -0.000001127 16 6 0.011988571 0.004528681 0.008867467 17 6 0.011989581 -0.004602355 0.008770291 18 1 0.000000614 -0.000003771 0.000000295 19 1 0.000006968 -0.000006500 -0.000014510 20 1 0.000022045 -0.000002212 0.000012231 21 1 0.000000835 -0.000002035 -0.000001200 22 8 0.000016798 -0.000006698 -0.000027557 23 8 -0.000006866 -0.000015278 0.000008235 ------------------------------------------------------------------- Cartesian Forces: Max 0.012054719 RMS 0.003747902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014911589 RMS 0.001451612 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.05D-07 DEPred=-6.95D-08 R= 2.96D+00 Trust test= 2.96D+00 RLast= 8.60D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00304 0.00576 0.00894 0.01477 Eigenvalues --- 0.01921 0.02072 0.02265 0.02623 0.02920 Eigenvalues --- 0.03362 0.03519 0.03747 0.03970 0.04373 Eigenvalues --- 0.04758 0.05137 0.05750 0.06078 0.06133 Eigenvalues --- 0.06735 0.07072 0.07234 0.07726 0.08378 Eigenvalues --- 0.08785 0.09541 0.09681 0.10050 0.10444 Eigenvalues --- 0.11601 0.11939 0.12185 0.13845 0.15334 Eigenvalues --- 0.15612 0.17688 0.19755 0.24432 0.25749 Eigenvalues --- 0.28879 0.30048 0.30547 0.31486 0.32187 Eigenvalues --- 0.32384 0.32561 0.33077 0.33919 0.34559 Eigenvalues --- 0.34804 0.34900 0.35242 0.35265 0.35751 Eigenvalues --- 0.37151 0.39055 0.43403 0.44244 0.44831 Eigenvalues --- 0.477841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.19962361D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80464 -1.05987 0.09560 0.32146 -0.16184 Iteration 1 RMS(Cart)= 0.00028074 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65878 -0.00026 -0.00001 0.00000 -0.00002 2.65877 R2 2.05769 0.00000 0.00000 0.00000 0.00000 2.05769 R3 2.86896 -0.00018 0.00000 0.00003 0.00003 2.86898 R4 4.20667 -0.01491 0.00000 0.00000 0.00000 4.20667 R5 2.62675 -0.00079 0.00002 -0.00004 -0.00002 2.62673 R6 2.05540 0.00000 0.00000 0.00000 0.00000 2.05541 R7 2.66097 -0.00047 -0.00002 0.00000 -0.00002 2.66095 R8 2.05521 0.00000 0.00000 0.00000 0.00000 2.05520 R9 2.05795 0.00075 -0.00002 0.00000 -0.00001 2.05793 R10 2.87017 0.00046 0.00001 0.00001 0.00002 2.87020 R11 4.15739 -0.00944 0.00000 0.00000 0.00000 4.15739 R12 4.75810 -0.00351 0.00021 -0.00006 0.00015 4.75825 R13 5.04051 -0.00171 0.00006 0.00007 0.00013 5.04064 R14 2.07511 0.00000 0.00001 0.00000 0.00001 2.07513 R15 2.07594 0.00000 0.00001 0.00000 0.00000 2.07594 R16 2.94413 -0.00044 0.00000 -0.00004 -0.00004 2.94409 R17 2.07512 -0.00032 -0.00001 0.00000 -0.00001 2.07511 R18 2.07562 0.00000 0.00001 0.00000 0.00000 2.07562 R19 4.52811 -0.00121 -0.00093 -0.00062 -0.00155 4.52656 R20 2.07626 0.00000 -0.00004 0.00001 -0.00003 2.07623 R21 2.07350 0.00000 -0.00001 0.00001 0.00000 2.07350 R22 2.68783 0.00028 0.00019 -0.00003 0.00015 2.68799 R23 2.68639 0.00017 -0.00010 -0.00001 -0.00011 2.68627 R24 2.67339 0.00092 0.00008 -0.00004 0.00004 2.67342 R25 2.04942 0.00140 0.00002 0.00000 0.00002 2.04944 R26 2.62916 -0.00019 0.00007 -0.00001 0.00006 2.62921 R27 2.04876 0.00000 0.00001 -0.00001 -0.00001 2.04875 R28 2.62576 -0.00001 -0.00015 0.00000 -0.00015 2.62560 A1 2.06653 -0.00021 0.00000 -0.00001 -0.00002 2.06651 A2 2.07595 0.00029 0.00003 0.00000 0.00003 2.07598 A3 1.74299 -0.00050 0.00008 0.00005 0.00014 1.74313 A4 2.01797 -0.00014 0.00002 -0.00002 0.00000 2.01796 A5 1.76039 0.00011 0.00002 0.00001 0.00003 1.76042 A6 1.67380 0.00053 -0.00019 0.00001 -0.00018 1.67362 A7 2.06018 -0.00008 0.00005 -0.00003 0.00003 2.06020 A8 2.09835 0.00003 -0.00002 0.00001 -0.00001 2.09834 A9 2.10316 0.00001 0.00001 0.00001 0.00002 2.10318 A10 2.05805 -0.00028 -0.00003 0.00001 -0.00002 2.05803 A11 2.10363 0.00011 0.00001 0.00002 0.00003 2.10366 A12 2.09912 0.00015 0.00004 -0.00001 0.00003 2.09915 A13 2.06438 -0.00033 0.00008 -0.00003 0.00005 2.06443 A14 2.07205 0.00036 -0.00003 0.00004 0.00001 2.07206 A15 1.75246 -0.00068 0.00022 0.00003 0.00025 1.75271 A16 2.19577 -0.00009 0.00021 0.00004 0.00025 2.19601 A17 2.01591 -0.00031 0.00005 -0.00001 0.00004 2.01595 A18 1.75714 0.00101 -0.00020 0.00004 -0.00016 1.75698 A19 1.68287 0.00023 -0.00022 -0.00008 -0.00029 1.68257 A20 1.47464 -0.00014 -0.00033 -0.00012 -0.00045 1.47419 A21 1.92082 0.00016 -0.00002 0.00004 0.00001 1.92083 A22 1.89142 -0.00004 0.00003 -0.00001 0.00003 1.89145 A23 1.96017 -0.00019 0.00001 0.00000 0.00001 1.96018 A24 1.84293 -0.00003 -0.00005 0.00001 -0.00004 1.84289 A25 1.93754 -0.00012 0.00001 -0.00002 0.00000 1.93753 A26 1.90664 0.00023 0.00001 -0.00003 -0.00001 1.90663 A27 1.96005 -0.00043 0.00001 -0.00003 -0.00001 1.96003 A28 1.92115 0.00058 -0.00004 -0.00002 -0.00006 1.92108 A29 1.89043 0.00009 -0.00001 0.00004 0.00003 1.89046 A30 1.93713 -0.00036 0.00000 0.00000 0.00000 1.93713 A31 1.90708 0.00036 0.00001 -0.00001 0.00000 1.90707 A32 1.84373 -0.00021 0.00003 0.00003 0.00006 1.84378 A33 1.75517 -0.00105 0.00012 0.00012 0.00024 1.75541 A34 1.92356 0.00000 0.00009 -0.00004 0.00005 1.92361 A35 1.91090 -0.00012 -0.00009 0.00002 -0.00007 1.91083 A36 1.91131 -0.00021 0.00005 0.00000 0.00005 1.91137 A37 1.91966 0.00001 -0.00009 0.00001 -0.00008 1.91958 A38 1.92127 0.00012 0.00010 -0.00003 0.00008 1.92135 A39 1.87652 0.00020 -0.00007 0.00004 -0.00003 1.87649 A40 1.87328 -0.00093 0.00003 0.00004 0.00008 1.87336 A41 1.87335 -0.00052 0.00011 0.00000 0.00011 1.87346 A42 2.15615 -0.00078 -0.00006 -0.00004 -0.00010 2.15604 A43 1.89111 0.00040 -0.00008 0.00001 -0.00007 1.89104 A44 1.99148 -0.00043 -0.00003 0.00002 -0.00001 1.99146 A45 1.86262 0.00199 -0.00004 -0.00005 -0.00009 1.86253 A46 1.63326 -0.00043 -0.00030 -0.00010 -0.00040 1.63285 A47 1.87420 -0.00105 0.00029 0.00004 0.00033 1.87453 A48 2.16208 -0.00031 -0.00008 0.00007 -0.00001 2.16207 A49 1.89371 -0.00047 0.00005 0.00002 0.00007 1.89378 A50 1.99422 0.00036 0.00009 0.00000 0.00009 1.99431 A51 0.90811 0.00075 0.00005 0.00006 0.00011 0.90822 A52 1.03297 0.00072 0.00003 0.00006 0.00009 1.03306 A53 1.33046 -0.00256 -0.00020 0.00000 -0.00020 1.33026 A54 1.75568 -0.00187 0.00016 0.00009 0.00025 1.75593 A55 1.87363 0.00011 -0.00004 -0.00004 -0.00008 1.87355 A56 1.87387 -0.00030 0.00001 -0.00004 -0.00003 1.87384 D1 -3.00930 0.00025 0.00000 -0.00005 -0.00005 -3.00935 D2 -0.08783 0.00007 0.00020 -0.00008 0.00012 -0.08771 D3 0.66623 0.00041 -0.00009 0.00003 -0.00007 0.66616 D4 -2.69549 0.00023 0.00011 0.00000 0.00011 -2.69538 D5 -1.12171 -0.00001 0.00007 -0.00001 0.00006 -1.12166 D6 1.79976 -0.00019 0.00027 -0.00004 0.00023 1.79999 D7 -2.79606 -0.00007 0.00029 -0.00011 0.00018 -2.79588 D8 1.47987 -0.00010 0.00034 -0.00014 0.00021 1.48008 D9 -0.62799 -0.00025 0.00030 -0.00010 0.00020 -0.62779 D10 0.86507 0.00011 0.00021 -0.00003 0.00017 0.86524 D11 -1.14219 0.00008 0.00026 -0.00006 0.00020 -1.14199 D12 3.03314 -0.00006 0.00021 -0.00003 0.00019 3.03332 D13 -0.96844 -0.00026 0.00028 -0.00004 0.00024 -0.96820 D14 -2.97569 -0.00029 0.00034 -0.00007 0.00026 -2.97543 D15 1.19963 -0.00044 0.00029 -0.00004 0.00025 1.19989 D16 0.98517 0.00037 0.00023 0.00003 0.00026 0.98543 D17 -3.08126 0.00045 0.00001 0.00004 0.00005 -3.08121 D18 -1.04261 0.00043 0.00005 0.00001 0.00006 -1.04254 D19 3.10869 0.00001 0.00026 0.00003 0.00029 3.10898 D20 -0.95775 0.00010 0.00003 0.00005 0.00008 -0.95766 D21 1.08091 0.00008 0.00008 0.00002 0.00010 1.08100 D22 -1.12290 0.00003 0.00023 0.00002 0.00024 -1.12266 D23 1.09385 0.00011 0.00000 0.00003 0.00003 1.09388 D24 3.13250 0.00010 0.00005 0.00000 0.00005 3.13255 D25 0.00405 -0.00008 -0.00004 0.00000 -0.00004 0.00401 D26 2.92050 -0.00018 0.00004 0.00011 0.00016 2.92065 D27 -2.91679 0.00010 -0.00024 0.00003 -0.00021 -2.91700 D28 -0.00034 0.00000 -0.00015 0.00014 -0.00001 -0.00035 D29 3.01578 0.00031 -0.00021 0.00001 -0.00021 3.01557 D30 -0.67627 -0.00031 -0.00001 0.00001 0.00001 -0.67626 D31 1.12692 -0.00034 -0.00014 -0.00005 -0.00019 1.12674 D32 1.15787 -0.00026 -0.00035 -0.00009 -0.00045 1.15743 D33 0.09873 0.00042 -0.00030 -0.00011 -0.00041 0.09832 D34 2.68987 -0.00021 -0.00009 -0.00010 -0.00019 2.68968 D35 -1.79013 -0.00024 -0.00022 -0.00016 -0.00038 -1.79051 D36 -1.75918 -0.00015 -0.00044 -0.00021 -0.00064 -1.75982 D37 0.64331 0.00038 0.00021 -0.00009 0.00012 0.64343 D38 2.81101 0.00003 0.00019 -0.00013 0.00007 2.81107 D39 -1.46435 0.00014 0.00020 -0.00009 0.00012 -1.46424 D40 -3.03390 -0.00025 0.00043 -0.00009 0.00034 -3.03356 D41 -0.86620 -0.00059 0.00041 -0.00012 0.00028 -0.86592 D42 1.14162 -0.00049 0.00041 -0.00008 0.00033 1.14196 D43 -1.19982 0.00094 0.00010 -0.00009 0.00001 -1.19981 D44 0.96788 0.00059 0.00008 -0.00012 -0.00005 0.96783 D45 2.97570 0.00070 0.00009 -0.00008 0.00000 2.97571 D46 -1.59291 0.00046 0.00018 -0.00007 0.00011 -1.59280 D47 0.57479 0.00011 0.00016 -0.00011 0.00005 0.57484 D48 2.58261 0.00022 0.00017 -0.00007 0.00010 2.58271 D49 -0.98409 -0.00017 0.00040 0.00004 0.00045 -0.98364 D50 1.04558 -0.00043 0.00038 0.00008 0.00046 1.04604 D51 -3.10739 0.00008 0.00031 0.00005 0.00036 -3.10703 D52 -1.07772 -0.00018 0.00029 0.00008 0.00037 -1.07735 D53 1.12460 0.00011 0.00036 0.00007 0.00043 1.12504 D54 -3.12891 -0.00015 0.00034 0.00010 0.00044 -3.12847 D55 -2.42570 -0.00016 0.00010 0.00005 0.00015 -2.42555 D56 -0.30138 0.00016 -0.00013 0.00002 -0.00011 -0.30149 D57 -0.00861 -0.00004 -0.00032 0.00012 -0.00020 -0.00881 D58 -2.16742 -0.00021 -0.00028 0.00017 -0.00011 -2.16753 D59 2.08943 0.00003 -0.00031 0.00014 -0.00017 2.08925 D60 2.15016 -0.00006 -0.00033 0.00016 -0.00018 2.14998 D61 -0.00865 -0.00023 -0.00029 0.00021 -0.00009 -0.00874 D62 -2.03499 0.00002 -0.00033 0.00018 -0.00015 -2.03514 D63 -2.10769 -0.00003 -0.00038 0.00014 -0.00023 -2.10792 D64 2.01669 -0.00020 -0.00033 0.00019 -0.00014 2.01655 D65 -0.00965 0.00005 -0.00037 0.00017 -0.00020 -0.00985 D66 -0.61681 0.00036 -0.00035 0.00002 -0.00032 -0.61713 D67 1.56409 -0.00003 -0.00036 -0.00002 -0.00039 1.56370 D68 -2.65402 0.00009 -0.00034 -0.00002 -0.00036 -2.65438 D69 0.42873 -0.00019 0.00019 -0.00003 0.00017 0.42890 D70 0.91615 0.00000 0.00018 -0.00005 0.00012 0.91627 D71 -0.25020 0.00151 0.00053 -0.00001 0.00052 -0.24968 D72 2.23739 0.00018 0.00062 0.00006 0.00068 2.23807 D73 -1.92968 0.00011 0.00061 0.00003 0.00064 -1.92904 D74 0.16231 0.00039 0.00065 0.00003 0.00067 0.16299 D75 -2.23995 -0.00002 -0.00061 -0.00009 -0.00070 -2.24065 D76 1.92583 0.00004 -0.00082 -0.00002 -0.00084 1.92499 D77 -0.16514 -0.00016 -0.00073 -0.00004 -0.00077 -0.16591 D78 -0.00137 -0.00016 -0.00037 -0.00003 -0.00039 -0.00176 D79 -1.85616 -0.00101 0.00010 0.00011 0.00021 -1.85595 D80 2.01335 -0.00059 -0.00003 0.00001 -0.00002 2.01333 D81 1.86582 0.00186 -0.00023 -0.00005 -0.00028 1.86553 D82 0.01102 0.00102 0.00024 0.00008 0.00032 0.01134 D83 -2.40265 0.00143 0.00011 -0.00002 0.00009 -2.40256 D84 -2.01929 0.00072 -0.00047 -0.00005 -0.00052 -2.01982 D85 2.40909 -0.00012 -0.00001 0.00009 0.00008 2.40918 D86 -0.00458 0.00029 -0.00013 -0.00002 -0.00015 -0.00473 D87 -2.33105 -0.00082 -0.00021 -0.00003 -0.00024 -2.33130 D88 -1.38195 -0.00024 -0.00033 -0.00001 -0.00033 -1.38228 D89 1.59130 0.00009 0.00007 -0.00003 0.00004 1.59133 D90 2.54041 0.00066 -0.00005 0.00000 -0.00006 2.54035 D91 -1.91247 0.00108 0.00049 -0.00002 0.00047 -1.91200 D92 0.10541 -0.00008 0.00054 0.00003 0.00058 0.10599 D93 2.58070 -0.00131 0.00032 0.00000 0.00032 2.58102 D94 1.90911 0.00116 -0.00019 -0.00003 -0.00022 1.90888 D95 -0.09807 -0.00039 -0.00032 0.00000 -0.00032 -0.09839 D96 -2.58880 0.00025 -0.00036 -0.00013 -0.00048 -2.58928 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001355 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-2.266704D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.407 -DE/DX = -0.0003 ! ! R2 R(1,5) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5182 -DE/DX = -0.0002 ! ! R4 R(1,17) 2.2261 -DE/DX = -0.0149 ! ! R5 R(2,3) 1.39 -DE/DX = -0.0008 ! ! R6 R(2,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4081 -DE/DX = -0.0005 ! ! R8 R(3,7) 1.0876 -DE/DX = 0.0 ! ! R9 R(4,8) 1.089 -DE/DX = 0.0007 ! ! R10 R(4,12) 1.5188 -DE/DX = 0.0005 ! ! R11 R(4,16) 2.2 -DE/DX = -0.0094 ! ! R12 R(4,19) 2.5179 -DE/DX = -0.0035 ! ! R13 R(8,19) 2.6673 -DE/DX = -0.0017 ! ! R14 R(9,10) 1.0981 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0985 -DE/DX = 0.0 ! ! R16 R(9,12) 1.558 -DE/DX = -0.0004 ! ! R17 R(12,13) 1.0981 -DE/DX = -0.0003 ! ! R18 R(12,14) 1.0984 -DE/DX = 0.0 ! ! R19 R(13,19) 2.3962 -DE/DX = -0.0012 ! ! R20 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,21) 1.0972 -DE/DX = 0.0 ! ! R22 R(15,22) 1.4223 -DE/DX = 0.0003 ! ! R23 R(15,23) 1.4216 -DE/DX = 0.0002 ! ! R24 R(16,17) 1.4147 -DE/DX = 0.0009 ! ! R25 R(16,19) 1.0845 -DE/DX = 0.0014 ! ! R26 R(16,23) 1.3913 -DE/DX = -0.0002 ! ! R27 R(17,20) 1.0842 -DE/DX = 0.0 ! ! R28 R(17,22) 1.3895 -DE/DX = 0.0 ! ! A1 A(2,1,5) 118.4035 -DE/DX = -0.0002 ! ! A2 A(2,1,9) 118.943 -DE/DX = 0.0003 ! ! A3 A(2,1,17) 99.8662 -DE/DX = -0.0005 ! ! A4 A(5,1,9) 115.621 -DE/DX = -0.0001 ! ! A5 A(5,1,17) 100.8629 -DE/DX = 0.0001 ! ! A6 A(9,1,17) 95.9017 -DE/DX = 0.0005 ! ! A7 A(1,2,3) 118.0395 -DE/DX = -0.0001 ! ! A8 A(1,2,6) 120.2265 -DE/DX = 0.0 ! ! A9 A(3,2,6) 120.5024 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.9174 -DE/DX = -0.0003 ! ! A11 A(2,3,7) 120.5289 -DE/DX = 0.0001 ! ! A12 A(4,3,7) 120.2708 -DE/DX = 0.0001 ! ! A13 A(3,4,8) 118.2801 -DE/DX = -0.0003 ! ! A14 A(3,4,12) 118.72 -DE/DX = 0.0004 ! ! A15 A(3,4,16) 100.4086 -DE/DX = -0.0007 ! ! A16 A(3,4,19) 125.8082 -DE/DX = -0.0001 ! ! A17 A(8,4,12) 115.5031 -DE/DX = -0.0003 ! ! A18 A(8,4,16) 100.6767 -DE/DX = 0.001 ! ! A19 A(12,4,16) 96.4212 -DE/DX = 0.0002 ! ! A20 A(12,4,19) 84.4907 -DE/DX = -0.0001 ! ! A21 A(1,9,10) 110.0547 -DE/DX = 0.0002 ! ! A22 A(1,9,11) 108.3705 -DE/DX = 0.0 ! ! A23 A(1,9,12) 112.3092 -DE/DX = -0.0002 ! ! A24 A(10,9,11) 105.5921 -DE/DX = 0.0 ! ! A25 A(10,9,12) 111.0128 -DE/DX = -0.0001 ! ! A26 A(11,9,12) 109.2423 -DE/DX = 0.0002 ! ! A27 A(4,12,9) 112.3024 -DE/DX = -0.0004 ! ! A28 A(4,12,13) 110.0736 -DE/DX = 0.0006 ! ! A29 A(4,12,14) 108.3136 -DE/DX = 0.0001 ! ! A30 A(9,12,13) 110.9892 -DE/DX = -0.0004 ! ! A31 A(9,12,14) 109.2673 -DE/DX = 0.0004 ! ! A32 A(13,12,14) 105.6378 -DE/DX = -0.0002 ! ! A33 A(12,13,19) 100.5638 -DE/DX = -0.0011 ! ! A34 A(18,15,21) 110.2121 -DE/DX = 0.0 ! ! A35 A(18,15,22) 109.4867 -DE/DX = -0.0001 ! ! A36 A(18,15,23) 109.5102 -DE/DX = -0.0002 ! ! A37 A(21,15,22) 109.9882 -DE/DX = 0.0 ! ! A38 A(21,15,23) 110.0808 -DE/DX = 0.0001 ! ! A39 A(22,15,23) 107.5164 -DE/DX = 0.0002 ! ! A40 A(4,16,17) 107.3311 -DE/DX = -0.0009 ! ! A41 A(4,16,23) 107.3352 -DE/DX = -0.0005 ! ! A42 A(17,16,19) 123.5381 -DE/DX = -0.0008 ! ! A43 A(17,16,23) 108.3525 -DE/DX = 0.0004 ! ! A44 A(19,16,23) 114.1031 -DE/DX = -0.0004 ! ! A45 A(1,17,16) 106.7204 -DE/DX = 0.002 ! ! A46 A(1,17,20) 93.5787 -DE/DX = -0.0004 ! ! A47 A(1,17,22) 107.3837 -DE/DX = -0.0011 ! ! A48 A(16,17,20) 123.878 -DE/DX = -0.0003 ! ! A49 A(16,17,22) 108.5017 -DE/DX = -0.0005 ! ! A50 A(20,17,22) 114.2606 -DE/DX = 0.0004 ! ! A51 A(4,19,13) 52.0309 -DE/DX = 0.0008 ! ! A52 A(8,19,13) 59.1847 -DE/DX = 0.0007 ! ! A53 A(8,19,16) 76.23 -DE/DX = -0.0026 ! ! A54 A(13,19,16) 100.5929 -DE/DX = -0.0019 ! ! A55 A(15,22,17) 107.3514 -DE/DX = 0.0001 ! ! A56 A(15,23,16) 107.3647 -DE/DX = -0.0003 ! ! D1 D(5,1,2,3) -172.4203 -DE/DX = 0.0002 ! ! D2 D(5,1,2,6) -5.0325 -DE/DX = 0.0001 ! ! D3 D(9,1,2,3) 38.1719 -DE/DX = 0.0004 ! ! D4 D(9,1,2,6) -154.4403 -DE/DX = 0.0002 ! ! D5 D(17,1,2,3) -64.2694 -DE/DX = 0.0 ! ! D6 D(17,1,2,6) 103.1184 -DE/DX = -0.0002 ! ! D7 D(2,1,9,10) -160.2025 -DE/DX = -0.0001 ! ! D8 D(2,1,9,11) 84.7904 -DE/DX = -0.0001 ! ! D9 D(2,1,9,12) -35.9811 -DE/DX = -0.0002 ! ! D10 D(5,1,9,10) 49.5646 -DE/DX = 0.0001 ! ! D11 D(5,1,9,11) -65.4424 -DE/DX = 0.0001 ! ! D12 D(5,1,9,12) 173.786 -DE/DX = -0.0001 ! ! D13 D(17,1,9,10) -55.4875 -DE/DX = -0.0003 ! ! D14 D(17,1,9,11) -170.4946 -DE/DX = -0.0003 ! ! D15 D(17,1,9,12) 68.7339 -DE/DX = -0.0004 ! ! D16 D(2,1,17,16) 56.4464 -DE/DX = 0.0004 ! ! D17 D(2,1,17,20) -176.5432 -DE/DX = 0.0004 ! ! D18 D(2,1,17,22) -59.7371 -DE/DX = 0.0004 ! ! D19 D(5,1,17,16) 178.1148 -DE/DX = 0.0 ! ! D20 D(5,1,17,20) -54.8748 -DE/DX = 0.0001 ! ! D21 D(5,1,17,22) 61.9314 -DE/DX = 0.0001 ! ! D22 D(9,1,17,16) -64.3374 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) 62.673 -DE/DX = 0.0001 ! ! D24 D(9,1,17,22) 179.4792 -DE/DX = 0.0001 ! ! D25 D(1,2,3,4) 0.232 -DE/DX = -0.0001 ! ! D26 D(1,2,3,7) 167.3321 -DE/DX = -0.0002 ! ! D27 D(6,2,3,4) -167.1196 -DE/DX = 0.0001 ! ! D28 D(6,2,3,7) -0.0195 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) 172.7913 -DE/DX = 0.0003 ! ! D30 D(2,3,4,12) -38.7472 -DE/DX = -0.0003 ! ! D31 D(2,3,4,16) 64.568 -DE/DX = -0.0003 ! ! D32 D(2,3,4,19) 66.3413 -DE/DX = -0.0003 ! ! D33 D(7,3,4,8) 5.6566 -DE/DX = 0.0004 ! ! D34 D(7,3,4,12) 154.118 -DE/DX = -0.0002 ! ! D35 D(7,3,4,16) -102.5667 -DE/DX = -0.0002 ! ! D36 D(7,3,4,19) -100.7934 -DE/DX = -0.0002 ! ! D37 D(3,4,12,9) 36.8588 -DE/DX = 0.0004 ! ! D38 D(3,4,12,13) 161.0588 -DE/DX = 0.0 ! ! D39 D(3,4,12,14) -83.9014 -DE/DX = 0.0001 ! ! D40 D(8,4,12,9) -173.8295 -DE/DX = -0.0002 ! ! D41 D(8,4,12,13) -49.6296 -DE/DX = -0.0006 ! ! D42 D(8,4,12,14) 65.4103 -DE/DX = -0.0005 ! ! D43 D(16,4,12,9) -68.7446 -DE/DX = 0.0009 ! ! D44 D(16,4,12,13) 55.4553 -DE/DX = 0.0006 ! ! D45 D(16,4,12,14) 170.4952 -DE/DX = 0.0007 ! ! D46 D(19,4,12,9) -91.2671 -DE/DX = 0.0005 ! ! D47 D(19,4,12,13) 32.9329 -DE/DX = 0.0001 ! ! D48 D(19,4,12,14) 147.9727 -DE/DX = 0.0002 ! ! D49 D(3,4,16,17) -56.3839 -DE/DX = -0.0002 ! ! D50 D(3,4,16,23) 59.9076 -DE/DX = -0.0004 ! ! D51 D(8,4,16,17) -178.0405 -DE/DX = 0.0001 ! ! D52 D(8,4,16,23) -61.749 -DE/DX = -0.0002 ! ! D53 D(12,4,16,17) 64.4349 -DE/DX = 0.0001 ! ! D54 D(12,4,16,23) -179.2735 -DE/DX = -0.0001 ! ! D55 D(3,4,19,13) -138.9826 -DE/DX = -0.0002 ! ! D56 D(12,4,19,13) -17.2677 -DE/DX = 0.0002 ! ! D57 D(1,9,12,4) -0.4936 -DE/DX = 0.0 ! ! D58 D(1,9,12,13) -124.1841 -DE/DX = -0.0002 ! ! D59 D(1,9,12,14) 119.7153 -DE/DX = 0.0 ! ! D60 D(10,9,12,4) 123.1948 -DE/DX = -0.0001 ! ! D61 D(10,9,12,13) -0.4957 -DE/DX = -0.0002 ! ! D62 D(10,9,12,14) -116.5962 -DE/DX = 0.0 ! ! D63 D(11,9,12,4) -120.7616 -DE/DX = 0.0 ! ! D64 D(11,9,12,13) 115.5479 -DE/DX = -0.0002 ! ! D65 D(11,9,12,14) -0.5527 -DE/DX = 0.0001 ! ! D66 D(4,12,13,19) -35.3405 -DE/DX = 0.0004 ! ! D67 D(9,12,13,19) 89.6155 -DE/DX = 0.0 ! ! D68 D(14,12,13,19) -152.0641 -DE/DX = 0.0001 ! ! D69 D(12,13,19,4) 24.5643 -DE/DX = -0.0002 ! ! D70 D(12,13,19,8) 52.4915 -DE/DX = 0.0 ! ! D71 D(12,13,19,16) -14.3354 -DE/DX = 0.0015 ! ! D72 D(18,15,22,17) 128.1929 -DE/DX = 0.0002 ! ! D73 D(21,15,22,17) -110.5625 -DE/DX = 0.0001 ! ! D74 D(23,15,22,17) 9.2999 -DE/DX = 0.0004 ! ! D75 D(18,15,23,16) -128.3396 -DE/DX = 0.0 ! ! D76 D(21,15,23,16) 110.3419 -DE/DX = 0.0 ! ! D77 D(22,15,23,16) -9.4616 -DE/DX = -0.0002 ! ! D78 D(4,16,17,1) -0.0783 -DE/DX = -0.0002 ! ! D79 D(4,16,17,20) -106.3504 -DE/DX = -0.001 ! ! D80 D(4,16,17,22) 115.3566 -DE/DX = -0.0006 ! ! D81 D(19,16,17,1) 106.9035 -DE/DX = 0.0019 ! ! D82 D(19,16,17,20) 0.6315 -DE/DX = 0.001 ! ! D83 D(19,16,17,22) -137.6616 -DE/DX = 0.0014 ! ! D84 D(23,16,17,1) -115.697 -DE/DX = 0.0007 ! ! D85 D(23,16,17,20) 138.031 -DE/DX = -0.0001 ! ! D86 D(23,16,17,22) -0.2621 -DE/DX = 0.0003 ! ! D87 D(17,16,19,8) -133.5596 -DE/DX = -0.0008 ! ! D88 D(17,16,19,13) -79.1796 -DE/DX = -0.0002 ! ! D89 D(23,16,19,8) 91.1746 -DE/DX = 0.0001 ! ! D90 D(23,16,19,13) 145.5546 -DE/DX = 0.0007 ! ! D91 D(4,16,23,15) -109.5763 -DE/DX = 0.0011 ! ! D92 D(17,16,23,15) 6.0397 -DE/DX = -0.0001 ! ! D93 D(19,16,23,15) 147.8634 -DE/DX = -0.0013 ! ! D94 D(1,17,22,15) 109.3838 -DE/DX = 0.0012 ! ! D95 D(16,17,22,15) -5.619 -DE/DX = -0.0004 ! ! D96 D(20,17,22,15) -148.3273 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042106 -1.357019 0.314746 2 6 0 0.722682 -0.708809 1.521954 3 6 0 0.710052 0.681101 1.533843 4 6 0 1.013213 1.353448 0.334319 5 1 0 0.932426 -2.439133 0.263100 6 1 0 0.298365 -1.271867 2.350177 7 1 0 0.275575 1.222490 2.371059 8 1 0 0.889410 2.434968 0.303551 9 6 0 2.118916 -0.763076 -0.575536 10 1 0 2.015232 -1.146890 -1.599140 11 1 0 3.095841 -1.121389 -0.223373 12 6 0 2.107021 0.794758 -0.559155 13 1 0 2.006136 1.198042 -1.575533 14 1 0 3.074637 1.160732 -0.190109 15 6 0 -2.506500 -0.011305 0.208372 16 6 0 -0.678412 0.713756 -0.918355 17 6 0 -0.677620 -0.700813 -0.937188 18 1 0 -3.551419 -0.010543 -0.131190 19 1 0 -0.379328 1.324406 -1.763229 20 1 0 -0.369799 -1.293663 -1.791101 21 1 0 -2.464176 -0.024787 1.304723 22 8 0 -1.837357 -1.150675 -0.318063 23 8 0 -1.844006 1.142862 -0.291501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406968 0.000000 3 C 2.397997 1.390018 0.000000 4 C 2.710692 2.397454 1.408124 0.000000 5 H 1.088883 2.150053 3.376403 3.794110 0.000000 6 H 2.168729 1.087673 2.156380 3.386292 2.473951 7 H 3.386719 2.156572 1.087568 2.170154 4.275796 8 H 3.795077 3.375743 2.149846 1.089018 4.874459 9 C 1.518186 2.520293 2.918907 2.555404 2.218160 10 H 2.157333 3.406439 3.854948 3.315720 2.512030 11 H 2.136100 2.974605 3.468252 3.282253 2.579432 12 C 2.554974 2.916868 2.518944 1.518831 3.537488 13 H 3.321271 3.857170 3.408119 2.158144 4.214554 14 H 3.274925 3.458039 2.965352 2.135799 4.213489 15 C 3.796691 3.555225 3.547183 3.777141 4.209936 16 C 2.961221 3.153072 2.818186 2.199998 3.732472 17 C 2.226073 2.829892 3.152985 2.948836 2.656068 18 H 4.807528 4.635558 4.627185 4.786756 5.114527 19 H 3.678110 4.017563 3.531469 2.517880 4.471122 20 H 2.536155 3.537217 4.015100 3.665697 2.688427 21 H 3.879293 3.266671 3.259832 3.864382 4.295457 22 O 2.955390 3.183506 3.643385 3.849933 3.109594 23 O 3.866080 3.647628 3.173061 2.932523 4.565834 6 7 8 9 10 6 H 0.000000 7 H 2.494549 0.000000 8 H 4.275353 2.474164 0.000000 9 C 3.483256 4.002849 3.537226 0.000000 10 H 4.308173 4.939924 4.209206 1.098102 0.000000 11 H 3.804166 4.492077 4.218254 1.098540 1.749600 12 C 4.000798 3.481854 2.217460 1.557966 2.204539 13 H 4.942482 4.309412 2.511577 2.204245 2.345068 14 H 4.480879 3.794489 2.577324 2.182429 2.903933 15 C 3.747481 3.733551 4.186349 4.751225 5.000271 16 C 3.947163 3.462535 2.629389 3.181761 3.343829 17 C 3.476409 3.943625 3.718620 2.820510 2.808667 18 H 4.750680 4.735769 5.088269 5.737285 5.868029 19 H 4.911213 4.187078 2.667324 3.465461 3.445018 20 H 4.194891 4.906233 4.458236 2.820075 2.397241 21 H 3.206216 3.193589 4.277766 5.008510 5.454963 22 O 3.419869 4.162664 4.547362 3.983544 4.060002 23 O 4.171227 3.404143 3.081426 4.406588 4.674034 11 12 13 14 15 11 H 0.000000 12 C 2.182232 0.000000 13 H 2.897508 1.098108 0.000000 14 H 2.282462 1.098368 1.749997 0.000000 15 C 5.727558 4.745884 5.000872 5.716778 0.000000 16 C 4.253910 2.809666 2.805925 3.849092 2.266525 17 C 3.863344 3.183373 3.348982 4.254751 2.265510 18 H 6.740070 5.731457 5.867982 6.729040 1.098708 19 H 4.519942 2.812873 2.396171 3.798864 3.193149 20 H 3.807639 3.466098 3.449656 4.522320 3.194969 21 H 5.869533 5.004152 5.456636 5.858194 1.097250 22 O 4.934194 4.404651 4.676552 5.430162 1.422339 23 O 5.434479 3.975352 4.058987 4.919720 1.421574 16 17 18 19 20 16 C 0.000000 17 C 1.414695 0.000000 18 H 3.065682 3.063467 0.000000 19 H 1.084508 2.207450 3.808911 0.000000 20 H 2.210579 1.084155 3.811090 2.618235 0.000000 21 H 2.945585 2.945328 1.801151 3.947055 3.947225 22 O 2.275875 1.389490 2.067082 3.215646 2.084230 23 O 1.391289 2.275193 2.066713 2.084280 3.218499 21 22 23 21 H 0.000000 22 O 2.072187 0.000000 23 O 2.072666 2.293700 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063355 -1.356997 0.259193 2 6 0 0.817937 -0.701493 1.479703 3 6 0 0.808186 0.688482 1.484465 4 6 0 1.039867 1.353586 0.265131 5 1 0 0.949106 -2.439173 0.220342 6 1 0 0.443209 -1.259145 2.335061 7 1 0 0.425558 1.235329 2.343162 8 1 0 0.916109 2.435149 0.235727 9 6 0 2.085724 -0.770032 -0.697427 10 1 0 1.920221 -1.159330 -1.710780 11 1 0 3.081465 -1.128219 -0.402482 12 6 0 2.077235 0.787888 -0.689175 13 1 0 1.916173 1.185709 -1.699936 14 1 0 3.065814 1.154088 -0.380915 15 6 0 -2.483161 -0.005232 0.358276 16 6 0 -0.724853 0.710125 -0.880170 17 6 0 -0.727373 -0.704526 -0.891014 18 1 0 -3.546569 -0.004392 0.082009 19 1 0 -0.476057 1.315510 -1.744905 20 1 0 -0.472255 -1.302687 -1.758488 21 1 0 -2.375156 -0.012704 1.450172 22 8 0 -1.848567 -1.148763 -0.200898 23 8 0 -1.850073 1.144894 -0.186960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9355695 1.0053007 0.9390544 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17040 -19.16968 -10.28639 -10.24347 -10.24298 Alpha occ. eigenvalues -- -10.18967 -10.18939 -10.18536 -10.18517 -10.17031 Alpha occ. eigenvalues -- -10.16963 -1.10234 -1.00872 -0.83156 -0.76250 Alpha occ. eigenvalues -- -0.73661 -0.72807 -0.64005 -0.61150 -0.60341 Alpha occ. eigenvalues -- -0.58753 -0.52892 -0.50078 -0.49406 -0.47361 Alpha occ. eigenvalues -- -0.45708 -0.44718 -0.43125 -0.40666 -0.39395 Alpha occ. eigenvalues -- -0.39220 -0.38454 -0.36456 -0.34977 -0.34460 Alpha occ. eigenvalues -- -0.33724 -0.32098 -0.31773 -0.27936 -0.20104 Alpha occ. eigenvalues -- -0.18749 Alpha virt. eigenvalues -- 0.00133 0.01046 0.08103 0.10983 0.11060 Alpha virt. eigenvalues -- 0.11747 0.13053 0.13689 0.14062 0.15319 Alpha virt. eigenvalues -- 0.16908 0.17036 0.17944 0.18218 0.19850 Alpha virt. eigenvalues -- 0.20064 0.20722 0.23790 0.24479 0.24823 Alpha virt. eigenvalues -- 0.30065 0.30975 0.32470 0.36006 0.42856 Alpha virt. eigenvalues -- 0.46508 0.47669 0.49049 0.50531 0.52363 Alpha virt. eigenvalues -- 0.53429 0.54001 0.56629 0.57758 0.58045 Alpha virt. eigenvalues -- 0.58122 0.60428 0.61319 0.64543 0.65007 Alpha virt. eigenvalues -- 0.67939 0.70442 0.72741 0.73603 0.75851 Alpha virt. eigenvalues -- 0.78393 0.80298 0.80966 0.83056 0.84152 Alpha virt. eigenvalues -- 0.84437 0.84778 0.85098 0.86277 0.87226 Alpha virt. eigenvalues -- 0.88395 0.88751 0.88802 0.89915 0.92640 Alpha virt. eigenvalues -- 0.94799 0.96052 0.96487 1.00402 1.02553 Alpha virt. eigenvalues -- 1.03931 1.05885 1.11790 1.12148 1.15139 Alpha virt. eigenvalues -- 1.15234 1.20344 1.21160 1.24457 1.24617 Alpha virt. eigenvalues -- 1.29793 1.36137 1.41847 1.44168 1.45629 Alpha virt. eigenvalues -- 1.46231 1.47874 1.53641 1.53870 1.60369 Alpha virt. eigenvalues -- 1.61850 1.68236 1.70309 1.73438 1.75952 Alpha virt. eigenvalues -- 1.76544 1.77558 1.85476 1.86851 1.87120 Alpha virt. eigenvalues -- 1.90669 1.94518 1.96484 1.98316 1.98356 Alpha virt. eigenvalues -- 2.00381 2.00426 2.02234 2.05704 2.07612 Alpha virt. eigenvalues -- 2.12206 2.12508 2.17458 2.18739 2.25320 Alpha virt. eigenvalues -- 2.25360 2.28499 2.28781 2.29840 2.32345 Alpha virt. eigenvalues -- 2.36167 2.40009 2.43138 2.45508 2.46460 Alpha virt. eigenvalues -- 2.48556 2.51237 2.55233 2.57828 2.61265 Alpha virt. eigenvalues -- 2.62907 2.67014 2.68161 2.69040 2.73701 Alpha virt. eigenvalues -- 2.78215 2.78344 2.85033 2.89059 2.93013 Alpha virt. eigenvalues -- 3.09596 3.11250 4.01514 4.11705 4.12822 Alpha virt. eigenvalues -- 4.25158 4.27819 4.36762 4.37700 4.45341 Alpha virt. eigenvalues -- 4.51958 4.61914 4.87738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015289 0.518877 -0.042719 -0.021680 0.361603 -0.049778 2 C 0.518877 4.881356 0.555018 -0.042385 -0.038672 0.367621 3 C -0.042719 0.555018 4.887580 0.516126 0.007182 -0.050953 4 C -0.021680 -0.042385 0.516126 5.018874 0.000224 0.005888 5 H 0.361603 -0.038672 0.007182 0.000224 0.610200 -0.007408 6 H -0.049778 0.367621 -0.050953 0.005888 -0.007408 0.614000 7 H 0.005875 -0.050688 0.367732 -0.049674 -0.000141 -0.007463 8 H 0.000243 0.007207 -0.038655 0.361447 -0.000008 -0.000140 9 C 0.367066 -0.026898 -0.029377 -0.037493 -0.050128 0.005194 10 H -0.038103 0.003943 0.000795 0.001697 -0.001107 -0.000181 11 H -0.034023 -0.005501 0.002097 0.002337 -0.001050 -0.000004 12 C -0.037821 -0.029258 -0.026746 0.365196 0.005341 -0.000147 13 H 0.001796 0.000786 0.004013 -0.038192 -0.000164 0.000016 14 H 0.002192 0.002165 -0.005593 -0.033582 -0.000113 -0.000001 15 C 0.000987 0.000516 0.000541 0.000987 -0.000090 0.000028 16 C -0.009256 -0.028942 -0.014477 0.163761 0.001123 0.000201 17 C 0.160431 -0.012588 -0.029760 -0.009954 -0.012147 0.000848 18 H -0.000112 0.000222 0.000235 -0.000116 0.000001 -0.000003 19 H 0.001890 0.001122 0.000284 -0.029675 -0.000056 0.000011 20 H -0.028447 0.000172 0.001149 0.001910 0.000276 -0.000104 21 H 0.000977 -0.000555 -0.000651 0.001025 -0.000001 0.000452 22 O -0.022160 0.002167 0.002147 -0.000225 0.000856 -0.000019 23 O -0.000173 0.001962 0.002316 -0.023160 -0.000013 -0.000018 7 8 9 10 11 12 1 C 0.005875 0.000243 0.367066 -0.038103 -0.034023 -0.037821 2 C -0.050688 0.007207 -0.026898 0.003943 -0.005501 -0.029258 3 C 0.367732 -0.038655 -0.029377 0.000795 0.002097 -0.026746 4 C -0.049674 0.361447 -0.037493 0.001697 0.002337 0.365196 5 H -0.000141 -0.000008 -0.050128 -0.001107 -0.001050 0.005341 6 H -0.007463 -0.000140 0.005194 -0.000181 -0.000004 -0.000147 7 H 0.613520 -0.007387 -0.000137 0.000016 0.000000 0.005176 8 H -0.007387 0.610361 0.005346 -0.000166 -0.000111 -0.049940 9 C -0.000137 0.005346 5.074495 0.358467 0.366854 0.334305 10 H 0.000016 -0.000166 0.358467 0.623102 -0.042883 -0.029195 11 H 0.000000 -0.000111 0.366854 -0.042883 0.604148 -0.035764 12 C 0.005176 -0.049940 0.334305 -0.029195 -0.035764 5.077779 13 H -0.000180 -0.001106 -0.029340 -0.011265 0.004734 0.358318 14 H -0.000004 -0.001095 -0.035462 0.004754 -0.010390 0.366647 15 C 0.000031 -0.000099 -0.000034 -0.000009 0.000002 -0.000039 16 C 0.000803 -0.012875 -0.010438 0.001011 0.000340 -0.020323 17 C 0.000185 0.001223 -0.018593 -0.005974 0.002404 -0.010678 18 H -0.000002 0.000001 0.000003 0.000000 0.000000 0.000004 19 H -0.000106 0.000207 0.000333 -0.000563 0.000019 -0.001584 20 H 0.000011 -0.000059 -0.001611 0.007401 -0.000283 0.000394 21 H 0.000452 0.000000 -0.000024 -0.000002 0.000001 -0.000027 22 O -0.000017 -0.000014 0.000483 0.000129 -0.000024 0.000175 23 O 0.000022 0.000911 0.000165 -0.000004 0.000000 0.000551 13 14 15 16 17 18 1 C 0.001796 0.002192 0.000987 -0.009256 0.160431 -0.000112 2 C 0.000786 0.002165 0.000516 -0.028942 -0.012588 0.000222 3 C 0.004013 -0.005593 0.000541 -0.014477 -0.029760 0.000235 4 C -0.038192 -0.033582 0.000987 0.163761 -0.009954 -0.000116 5 H -0.000164 -0.000113 -0.000090 0.001123 -0.012147 0.000001 6 H 0.000016 -0.000001 0.000028 0.000201 0.000848 -0.000003 7 H -0.000180 -0.000004 0.000031 0.000803 0.000185 -0.000002 8 H -0.001106 -0.001095 -0.000099 -0.012875 0.001223 0.000001 9 C -0.029340 -0.035462 -0.000034 -0.010438 -0.018593 0.000003 10 H -0.011265 0.004754 -0.000009 0.001011 -0.005974 0.000000 11 H 0.004734 -0.010390 0.000002 0.000340 0.002404 0.000000 12 C 0.358318 0.366647 -0.000039 -0.020323 -0.010678 0.000004 13 H 0.622988 -0.042587 -0.000009 -0.005818 0.001010 0.000000 14 H -0.042587 0.603300 0.000002 0.002485 0.000331 0.000000 15 C -0.000009 0.000002 4.655627 -0.061288 -0.061408 0.355321 16 C -0.005818 0.002485 -0.061288 4.918923 0.459845 0.004585 17 C 0.001010 0.000331 -0.061408 0.459845 4.916931 0.004556 18 H 0.000000 0.000000 0.355321 0.004585 0.004556 0.639355 19 H 0.007470 -0.000286 0.005429 0.361341 -0.042508 0.000212 20 H -0.000552 0.000018 0.005450 -0.042662 0.361327 0.000205 21 H -0.000002 0.000001 0.366095 0.003328 0.003377 -0.071339 22 O -0.000003 0.000000 0.261641 -0.040643 0.247230 -0.037668 23 O 0.000130 -0.000025 0.262637 0.246041 -0.040648 -0.037823 19 20 21 22 23 1 C 0.001890 -0.028447 0.000977 -0.022160 -0.000173 2 C 0.001122 0.000172 -0.000555 0.002167 0.001962 3 C 0.000284 0.001149 -0.000651 0.002147 0.002316 4 C -0.029675 0.001910 0.001025 -0.000225 -0.023160 5 H -0.000056 0.000276 -0.000001 0.000856 -0.000013 6 H 0.000011 -0.000104 0.000452 -0.000019 -0.000018 7 H -0.000106 0.000011 0.000452 -0.000017 0.000022 8 H 0.000207 -0.000059 0.000000 -0.000014 0.000911 9 C 0.000333 -0.001611 -0.000024 0.000483 0.000165 10 H -0.000563 0.007401 -0.000002 0.000129 -0.000004 11 H 0.000019 -0.000283 0.000001 -0.000024 0.000000 12 C -0.001584 0.000394 -0.000027 0.000175 0.000551 13 H 0.007470 -0.000552 -0.000002 -0.000003 0.000130 14 H -0.000286 0.000018 0.000001 0.000000 -0.000025 15 C 0.005429 0.005450 0.366095 0.261641 0.262637 16 C 0.361341 -0.042662 0.003328 -0.040643 0.246041 17 C -0.042508 0.361327 0.003377 0.247230 -0.040648 18 H 0.000212 0.000205 -0.071339 -0.037668 -0.037823 19 H 0.573355 -0.001494 -0.000415 0.002097 -0.035395 20 H -0.001494 0.572178 -0.000408 -0.035418 0.002094 21 H -0.000415 -0.000408 0.641904 -0.044472 -0.044499 22 O 0.002097 -0.035418 -0.044472 8.183960 -0.043494 23 O -0.035395 0.002094 -0.044499 -0.043494 8.186407 Mulliken charges: 1 1 C -0.152954 2 C -0.107646 3 C -0.108282 4 C -0.153334 5 H 0.124293 6 H 0.121961 7 H 0.121980 8 H 0.124711 9 C -0.273177 10 H 0.128137 11 H 0.147099 12 C -0.272362 13 H 0.127958 14 H 0.147243 15 C 0.207682 16 C 0.082933 17 C 0.084561 18 H 0.142363 19 H 0.158313 20 H 0.158454 21 H 0.144784 22 O -0.476730 23 O -0.477984 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028661 2 C 0.014315 3 C 0.013698 4 C -0.028624 9 C 0.002059 12 C 0.002838 15 C 0.494828 16 C 0.241246 17 C 0.243015 22 O -0.476730 23 O -0.477984 Electronic spatial extent (au): = 1476.9541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3010 Y= 0.0004 Z= -0.7159 Tot= 0.7766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5471 YY= -66.6459 ZZ= -61.9632 XY= 0.0164 XZ= -3.2180 YZ= -0.0343 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1617 YY= -2.2605 ZZ= 2.4222 XY= 0.0164 XZ= -3.2180 YZ= -0.0343 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.3568 YYY= 0.0074 ZZZ= -2.9374 XYY= 4.4423 XXY= -0.0932 XXZ= 1.8000 XZZ= -10.6288 YZZ= -0.0798 YYZ= -1.8524 XYZ= 0.0568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.8197 YYYY= -453.2102 ZZZZ= -381.3104 XXXY= 0.3636 XXXZ= -17.5601 YYYX= -0.1577 YYYZ= -0.0517 ZZZX= -6.0019 ZZZY= 0.0543 XXYY= -277.7118 XXZZ= -254.7577 YYZZ= -135.1869 XXYZ= -0.0519 YYXZ= -0.8162 ZZXY= -0.0253 N-N= 6.495194241135D+02 E-N=-2.463961132597D+03 KE= 4.957501903086D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d)|C9H12O2|RS5215|14- Nov-2017|0||# opt=modredundant freq b3lyp/6-31g(d) geom=connectivity i ntegral=grid=ultrafine||Title Card Required||0,1|C,1.0421058013,-1.357 0191006,0.3147455136|C,0.7226821602,-0.7088089542,1.5219539698|C,0.710 0523614,0.6811009106,1.5338427906|C,1.0132125376,1.3534479868,0.334319 217|H,0.9324264337,-2.4391327822,0.2631002749|H,0.2983653324,-1.271867 1197,2.3501774242|H,0.2755745804,1.2224901201,2.3710594583|H,0.8894097 395,2.434968229,0.303550551|C,2.1189155482,-0.7630761424,-0.5755358184 |H,2.0152316611,-1.1468902703,-1.5991395418|H,3.0958414199,-1.12138947 33,-0.223373476|C,2.1070208994,0.7947579485,-0.5591545153|H,2.00613583 33,1.1980415304,-1.5755330593|H,3.0746371699,1.160731719,-0.1901085523 |C,-2.5065001308,-0.0113053852,0.2083723842|C,-0.6784120729,0.71375621 05,-0.9183547455|C,-0.6776196496,-0.7008131984,-0.9371879875|H,-3.5514 18914,-0.0105428049,-0.131190437|H,-0.3793277578,1.3244062172,-1.76322 87727|H,-0.3697993938,-1.2936629654,-1.791101466|H,-2.4641764269,-0.02 47874345,1.3047225214|O,-1.8373573762,-1.1506747909,-0.3180631278|O,-1 .8440057562,1.14286155,-0.2915006056||Version=EM64W-G09RevD.01|State=1 -A|HF=-500.4928962|RMSD=3.545e-009|RMSF=3.748e-003|Dipole=0.135106,0.0 019472,-0.274021|Quadrupole=0.1731841,-1.680158,1.5069739,0.0310351,-2 .4901005,-0.0471078|PG=C01 [X(C9H12O2)]||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 24 minutes 48.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:14:03 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0421058013,-1.3570191006,0.3147455136 C,0,0.7226821602,-0.7088089542,1.5219539698 C,0,0.7100523614,0.6811009106,1.5338427906 C,0,1.0132125376,1.3534479868,0.334319217 H,0,0.9324264337,-2.4391327822,0.2631002749 H,0,0.2983653324,-1.2718671197,2.3501774242 H,0,0.2755745804,1.2224901201,2.3710594583 H,0,0.8894097395,2.434968229,0.303550551 C,0,2.1189155482,-0.7630761424,-0.5755358184 H,0,2.0152316611,-1.1468902703,-1.5991395418 H,0,3.0958414199,-1.1213894733,-0.223373476 C,0,2.1070208994,0.7947579485,-0.5591545153 H,0,2.0061358333,1.1980415304,-1.5755330593 H,0,3.0746371699,1.160731719,-0.1901085523 C,0,-2.5065001308,-0.0113053852,0.2083723842 C,0,-0.6784120729,0.7137562105,-0.9183547455 C,0,-0.6776196496,-0.7008131984,-0.9371879875 H,0,-3.551418914,-0.0105428049,-0.131190437 H,0,-0.3793277578,1.3244062172,-1.7632287727 H,0,-0.3697993938,-1.2936629654,-1.791101466 H,0,-2.4641764269,-0.0247874345,1.3047225214 O,0,-1.8373573762,-1.1506747909,-0.3180631278 O,0,-1.8440057562,1.14286155,-0.2915006056 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.407 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5182 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.2261 frozen, calculate D2E/DX2 analyt! ! R5 R(2,3) 1.39 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0877 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4081 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0876 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.089 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.5188 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.2 frozen, calculate D2E/DX2 analyt! ! R12 R(4,19) 2.5179 calculate D2E/DX2 analytically ! ! R13 R(8,19) 2.6673 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0981 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0985 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.558 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0981 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0984 calculate D2E/DX2 analytically ! ! R19 R(13,19) 2.3962 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4223 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.4216 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.4147 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.0845 calculate D2E/DX2 analytically ! ! R26 R(16,23) 1.3913 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0842 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.3895 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 118.4035 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.943 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 99.8662 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 115.621 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 100.8629 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 95.9017 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.0395 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.2265 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 120.5024 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.9174 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 120.5289 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.2708 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 118.2801 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 118.72 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 100.4086 calculate D2E/DX2 analytically ! ! A16 A(3,4,19) 125.8082 calculate D2E/DX2 analytically ! ! A17 A(8,4,12) 115.5031 calculate D2E/DX2 analytically ! ! A18 A(8,4,16) 100.6767 calculate D2E/DX2 analytically ! ! A19 A(12,4,16) 96.4212 calculate D2E/DX2 analytically ! ! A20 A(12,4,19) 84.4907 calculate D2E/DX2 analytically ! ! A21 A(1,9,10) 110.0547 calculate D2E/DX2 analytically ! ! A22 A(1,9,11) 108.3705 calculate D2E/DX2 analytically ! ! A23 A(1,9,12) 112.3092 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 105.5921 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 111.0128 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 109.2423 calculate D2E/DX2 analytically ! ! A27 A(4,12,9) 112.3024 calculate D2E/DX2 analytically ! ! A28 A(4,12,13) 110.0736 calculate D2E/DX2 analytically ! ! A29 A(4,12,14) 108.3136 calculate D2E/DX2 analytically ! ! A30 A(9,12,13) 110.9892 calculate D2E/DX2 analytically ! ! A31 A(9,12,14) 109.2673 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 105.6378 calculate D2E/DX2 analytically ! ! A33 A(12,13,19) 100.5638 calculate D2E/DX2 analytically ! ! A34 A(18,15,21) 110.2121 calculate D2E/DX2 analytically ! ! A35 A(18,15,22) 109.4867 calculate D2E/DX2 analytically ! ! A36 A(18,15,23) 109.5102 calculate D2E/DX2 analytically ! ! A37 A(21,15,22) 109.9882 calculate D2E/DX2 analytically ! ! A38 A(21,15,23) 110.0808 calculate D2E/DX2 analytically ! ! A39 A(22,15,23) 107.5164 calculate D2E/DX2 analytically ! ! A40 A(4,16,17) 107.3311 calculate D2E/DX2 analytically ! ! A41 A(4,16,23) 107.3352 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 123.5381 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.3525 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.1031 calculate D2E/DX2 analytically ! ! A45 A(1,17,16) 106.7204 calculate D2E/DX2 analytically ! ! A46 A(1,17,20) 93.5787 calculate D2E/DX2 analytically ! ! A47 A(1,17,22) 107.3837 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 123.878 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.5017 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 114.2606 calculate D2E/DX2 analytically ! ! A51 A(4,19,13) 52.0309 calculate D2E/DX2 analytically ! ! A52 A(8,19,13) 59.1847 calculate D2E/DX2 analytically ! ! A53 A(8,19,16) 76.23 calculate D2E/DX2 analytically ! ! A54 A(13,19,16) 100.5929 calculate D2E/DX2 analytically ! ! A55 A(15,22,17) 107.3514 calculate D2E/DX2 analytically ! ! A56 A(15,23,16) 107.3647 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -172.4203 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -5.0325 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 38.1719 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) -154.4403 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -64.2694 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,6) 103.1184 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -160.2025 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 84.7904 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -35.9811 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 49.5646 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -65.4424 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 173.786 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) -55.4875 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) -170.4946 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) 68.7339 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 56.4464 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) -176.5432 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) -59.7371 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) 178.1148 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,20) -54.8748 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,22) 61.9314 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,16) -64.3374 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,20) 62.673 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,22) 179.4792 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.232 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) 167.3321 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) -167.1196 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) -0.0195 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) 172.7913 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -38.7472 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) 64.568 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,19) 66.3413 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,8) 5.6566 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,12) 154.118 calculate D2E/DX2 analytically ! ! D35 D(7,3,4,16) -102.5667 calculate D2E/DX2 analytically ! ! D36 D(7,3,4,19) -100.7934 calculate D2E/DX2 analytically ! ! D37 D(3,4,12,9) 36.8588 calculate D2E/DX2 analytically ! ! D38 D(3,4,12,13) 161.0588 calculate D2E/DX2 analytically ! ! D39 D(3,4,12,14) -83.9014 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,9) -173.8295 calculate D2E/DX2 analytically ! ! D41 D(8,4,12,13) -49.6296 calculate D2E/DX2 analytically ! ! D42 D(8,4,12,14) 65.4103 calculate D2E/DX2 analytically ! ! D43 D(16,4,12,9) -68.7446 calculate D2E/DX2 analytically ! ! D44 D(16,4,12,13) 55.4553 calculate D2E/DX2 analytically ! ! D45 D(16,4,12,14) 170.4952 calculate D2E/DX2 analytically ! ! D46 D(19,4,12,9) -91.2671 calculate D2E/DX2 analytically ! ! D47 D(19,4,12,13) 32.9329 calculate D2E/DX2 analytically ! ! D48 D(19,4,12,14) 147.9727 calculate D2E/DX2 analytically ! ! D49 D(3,4,16,17) -56.3839 calculate D2E/DX2 analytically ! ! D50 D(3,4,16,23) 59.9076 calculate D2E/DX2 analytically ! ! D51 D(8,4,16,17) -178.0405 calculate D2E/DX2 analytically ! ! D52 D(8,4,16,23) -61.749 calculate D2E/DX2 analytically ! ! D53 D(12,4,16,17) 64.4349 calculate D2E/DX2 analytically ! ! D54 D(12,4,16,23) -179.2735 calculate D2E/DX2 analytically ! ! D55 D(3,4,19,13) -138.9826 calculate D2E/DX2 analytically ! ! D56 D(12,4,19,13) -17.2677 calculate D2E/DX2 analytically ! ! D57 D(1,9,12,4) -0.4936 calculate D2E/DX2 analytically ! ! D58 D(1,9,12,13) -124.1841 calculate D2E/DX2 analytically ! ! D59 D(1,9,12,14) 119.7153 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,4) 123.1948 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,13) -0.4957 calculate D2E/DX2 analytically ! ! D62 D(10,9,12,14) -116.5962 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,4) -120.7616 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,13) 115.5479 calculate D2E/DX2 analytically ! ! D65 D(11,9,12,14) -0.5527 calculate D2E/DX2 analytically ! ! D66 D(4,12,13,19) -35.3405 calculate D2E/DX2 analytically ! ! D67 D(9,12,13,19) 89.6155 calculate D2E/DX2 analytically ! ! D68 D(14,12,13,19) -152.0641 calculate D2E/DX2 analytically ! ! D69 D(12,13,19,4) 24.5643 calculate D2E/DX2 analytically ! ! D70 D(12,13,19,8) 52.4915 calculate D2E/DX2 analytically ! ! D71 D(12,13,19,16) -14.3354 calculate D2E/DX2 analytically ! ! D72 D(18,15,22,17) 128.1929 calculate D2E/DX2 analytically ! ! D73 D(21,15,22,17) -110.5625 calculate D2E/DX2 analytically ! ! D74 D(23,15,22,17) 9.2999 calculate D2E/DX2 analytically ! ! D75 D(18,15,23,16) -128.3396 calculate D2E/DX2 analytically ! ! D76 D(21,15,23,16) 110.3419 calculate D2E/DX2 analytically ! ! D77 D(22,15,23,16) -9.4616 calculate D2E/DX2 analytically ! ! D78 D(4,16,17,1) -0.0783 calculate D2E/DX2 analytically ! ! D79 D(4,16,17,20) -106.3504 calculate D2E/DX2 analytically ! ! D80 D(4,16,17,22) 115.3566 calculate D2E/DX2 analytically ! ! D81 D(19,16,17,1) 106.9035 calculate D2E/DX2 analytically ! ! D82 D(19,16,17,20) 0.6315 calculate D2E/DX2 analytically ! ! D83 D(19,16,17,22) -137.6616 calculate D2E/DX2 analytically ! ! D84 D(23,16,17,1) -115.697 calculate D2E/DX2 analytically ! ! D85 D(23,16,17,20) 138.031 calculate D2E/DX2 analytically ! ! D86 D(23,16,17,22) -0.2621 calculate D2E/DX2 analytically ! ! D87 D(17,16,19,8) -133.5596 calculate D2E/DX2 analytically ! ! D88 D(17,16,19,13) -79.1796 calculate D2E/DX2 analytically ! ! D89 D(23,16,19,8) 91.1746 calculate D2E/DX2 analytically ! ! D90 D(23,16,19,13) 145.5546 calculate D2E/DX2 analytically ! ! D91 D(4,16,23,15) -109.5763 calculate D2E/DX2 analytically ! ! D92 D(17,16,23,15) 6.0397 calculate D2E/DX2 analytically ! ! D93 D(19,16,23,15) 147.8634 calculate D2E/DX2 analytically ! ! D94 D(1,17,22,15) 109.3838 calculate D2E/DX2 analytically ! ! D95 D(16,17,22,15) -5.619 calculate D2E/DX2 analytically ! ! D96 D(20,17,22,15) -148.3273 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042106 -1.357019 0.314746 2 6 0 0.722682 -0.708809 1.521954 3 6 0 0.710052 0.681101 1.533843 4 6 0 1.013213 1.353448 0.334319 5 1 0 0.932426 -2.439133 0.263100 6 1 0 0.298365 -1.271867 2.350177 7 1 0 0.275575 1.222490 2.371059 8 1 0 0.889410 2.434968 0.303551 9 6 0 2.118916 -0.763076 -0.575536 10 1 0 2.015232 -1.146890 -1.599140 11 1 0 3.095841 -1.121389 -0.223373 12 6 0 2.107021 0.794758 -0.559155 13 1 0 2.006136 1.198042 -1.575533 14 1 0 3.074637 1.160732 -0.190109 15 6 0 -2.506500 -0.011305 0.208372 16 6 0 -0.678412 0.713756 -0.918355 17 6 0 -0.677620 -0.700813 -0.937188 18 1 0 -3.551419 -0.010543 -0.131190 19 1 0 -0.379328 1.324406 -1.763229 20 1 0 -0.369799 -1.293663 -1.791101 21 1 0 -2.464176 -0.024787 1.304723 22 8 0 -1.837357 -1.150675 -0.318063 23 8 0 -1.844006 1.142862 -0.291501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406968 0.000000 3 C 2.397997 1.390018 0.000000 4 C 2.710692 2.397454 1.408124 0.000000 5 H 1.088883 2.150053 3.376403 3.794110 0.000000 6 H 2.168729 1.087673 2.156380 3.386292 2.473951 7 H 3.386719 2.156572 1.087568 2.170154 4.275796 8 H 3.795077 3.375743 2.149846 1.089018 4.874459 9 C 1.518186 2.520293 2.918907 2.555404 2.218160 10 H 2.157333 3.406439 3.854948 3.315720 2.512030 11 H 2.136100 2.974605 3.468252 3.282253 2.579432 12 C 2.554974 2.916868 2.518944 1.518831 3.537488 13 H 3.321271 3.857170 3.408119 2.158144 4.214554 14 H 3.274925 3.458039 2.965352 2.135799 4.213489 15 C 3.796691 3.555225 3.547183 3.777141 4.209936 16 C 2.961221 3.153072 2.818186 2.199998 3.732472 17 C 2.226073 2.829892 3.152985 2.948836 2.656068 18 H 4.807528 4.635558 4.627185 4.786756 5.114527 19 H 3.678110 4.017563 3.531469 2.517880 4.471122 20 H 2.536155 3.537217 4.015100 3.665697 2.688427 21 H 3.879293 3.266671 3.259832 3.864382 4.295457 22 O 2.955390 3.183506 3.643385 3.849933 3.109594 23 O 3.866080 3.647628 3.173061 2.932523 4.565834 6 7 8 9 10 6 H 0.000000 7 H 2.494549 0.000000 8 H 4.275353 2.474164 0.000000 9 C 3.483256 4.002849 3.537226 0.000000 10 H 4.308173 4.939924 4.209206 1.098102 0.000000 11 H 3.804166 4.492077 4.218254 1.098540 1.749600 12 C 4.000798 3.481854 2.217460 1.557966 2.204539 13 H 4.942482 4.309412 2.511577 2.204245 2.345068 14 H 4.480879 3.794489 2.577324 2.182429 2.903933 15 C 3.747481 3.733551 4.186349 4.751225 5.000271 16 C 3.947163 3.462535 2.629389 3.181761 3.343829 17 C 3.476409 3.943625 3.718620 2.820510 2.808667 18 H 4.750680 4.735769 5.088269 5.737285 5.868029 19 H 4.911213 4.187078 2.667324 3.465461 3.445018 20 H 4.194891 4.906233 4.458236 2.820075 2.397241 21 H 3.206216 3.193589 4.277766 5.008510 5.454963 22 O 3.419869 4.162664 4.547362 3.983544 4.060002 23 O 4.171227 3.404143 3.081426 4.406588 4.674034 11 12 13 14 15 11 H 0.000000 12 C 2.182232 0.000000 13 H 2.897508 1.098108 0.000000 14 H 2.282462 1.098368 1.749997 0.000000 15 C 5.727558 4.745884 5.000872 5.716778 0.000000 16 C 4.253910 2.809666 2.805925 3.849092 2.266525 17 C 3.863344 3.183373 3.348982 4.254751 2.265510 18 H 6.740070 5.731457 5.867982 6.729040 1.098708 19 H 4.519942 2.812873 2.396171 3.798864 3.193149 20 H 3.807639 3.466098 3.449656 4.522320 3.194969 21 H 5.869533 5.004152 5.456636 5.858194 1.097250 22 O 4.934194 4.404651 4.676552 5.430162 1.422339 23 O 5.434479 3.975352 4.058987 4.919720 1.421574 16 17 18 19 20 16 C 0.000000 17 C 1.414695 0.000000 18 H 3.065682 3.063467 0.000000 19 H 1.084508 2.207450 3.808911 0.000000 20 H 2.210579 1.084155 3.811090 2.618235 0.000000 21 H 2.945585 2.945328 1.801151 3.947055 3.947225 22 O 2.275875 1.389490 2.067082 3.215646 2.084230 23 O 1.391289 2.275193 2.066713 2.084280 3.218499 21 22 23 21 H 0.000000 22 O 2.072187 0.000000 23 O 2.072666 2.293700 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063355 -1.356997 0.259193 2 6 0 0.817937 -0.701493 1.479703 3 6 0 0.808186 0.688482 1.484465 4 6 0 1.039867 1.353586 0.265131 5 1 0 0.949106 -2.439173 0.220342 6 1 0 0.443209 -1.259145 2.335061 7 1 0 0.425558 1.235329 2.343162 8 1 0 0.916109 2.435149 0.235727 9 6 0 2.085724 -0.770032 -0.697427 10 1 0 1.920221 -1.159330 -1.710780 11 1 0 3.081465 -1.128219 -0.402482 12 6 0 2.077235 0.787888 -0.689175 13 1 0 1.916173 1.185709 -1.699936 14 1 0 3.065814 1.154088 -0.380915 15 6 0 -2.483161 -0.005232 0.358276 16 6 0 -0.724853 0.710125 -0.880170 17 6 0 -0.727373 -0.704526 -0.891014 18 1 0 -3.546569 -0.004392 0.082009 19 1 0 -0.476057 1.315510 -1.744905 20 1 0 -0.472255 -1.302687 -1.758488 21 1 0 -2.375156 -0.012704 1.450172 22 8 0 -1.848567 -1.148763 -0.200898 23 8 0 -1.850073 1.144894 -0.186960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9355695 1.0053007 0.9390544 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5194241135 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.17D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexadiene dioxole opt b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.492896158 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.98D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.28D+01 8.29D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.24D-01 9.99D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-03 4.67D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-06 1.38D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.42D-10 3.51D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.11D-13 9.83D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.09D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17040 -19.16968 -10.28639 -10.24347 -10.24298 Alpha occ. eigenvalues -- -10.18967 -10.18939 -10.18536 -10.18517 -10.17031 Alpha occ. eigenvalues -- -10.16963 -1.10234 -1.00872 -0.83156 -0.76250 Alpha occ. eigenvalues -- -0.73661 -0.72807 -0.64005 -0.61150 -0.60341 Alpha occ. eigenvalues -- -0.58753 -0.52892 -0.50078 -0.49406 -0.47361 Alpha occ. eigenvalues -- -0.45708 -0.44718 -0.43125 -0.40666 -0.39395 Alpha occ. eigenvalues -- -0.39220 -0.38454 -0.36456 -0.34977 -0.34460 Alpha occ. eigenvalues -- -0.33724 -0.32098 -0.31773 -0.27936 -0.20104 Alpha occ. eigenvalues -- -0.18749 Alpha virt. eigenvalues -- 0.00133 0.01046 0.08103 0.10983 0.11060 Alpha virt. eigenvalues -- 0.11747 0.13053 0.13689 0.14062 0.15319 Alpha virt. eigenvalues -- 0.16908 0.17036 0.17944 0.18218 0.19850 Alpha virt. eigenvalues -- 0.20064 0.20722 0.23790 0.24479 0.24823 Alpha virt. eigenvalues -- 0.30065 0.30975 0.32470 0.36006 0.42856 Alpha virt. eigenvalues -- 0.46508 0.47669 0.49049 0.50531 0.52363 Alpha virt. eigenvalues -- 0.53429 0.54001 0.56629 0.57758 0.58045 Alpha virt. eigenvalues -- 0.58122 0.60428 0.61319 0.64543 0.65007 Alpha virt. eigenvalues -- 0.67939 0.70442 0.72741 0.73603 0.75851 Alpha virt. eigenvalues -- 0.78393 0.80298 0.80966 0.83056 0.84152 Alpha virt. eigenvalues -- 0.84437 0.84778 0.85098 0.86277 0.87226 Alpha virt. eigenvalues -- 0.88395 0.88751 0.88802 0.89915 0.92640 Alpha virt. eigenvalues -- 0.94799 0.96052 0.96487 1.00402 1.02553 Alpha virt. eigenvalues -- 1.03931 1.05885 1.11790 1.12148 1.15139 Alpha virt. eigenvalues -- 1.15234 1.20344 1.21160 1.24457 1.24617 Alpha virt. eigenvalues -- 1.29793 1.36138 1.41847 1.44168 1.45629 Alpha virt. eigenvalues -- 1.46231 1.47874 1.53641 1.53870 1.60369 Alpha virt. eigenvalues -- 1.61850 1.68236 1.70309 1.73438 1.75952 Alpha virt. eigenvalues -- 1.76544 1.77558 1.85476 1.86851 1.87120 Alpha virt. eigenvalues -- 1.90669 1.94518 1.96484 1.98316 1.98356 Alpha virt. eigenvalues -- 2.00381 2.00426 2.02234 2.05704 2.07612 Alpha virt. eigenvalues -- 2.12206 2.12508 2.17458 2.18739 2.25320 Alpha virt. eigenvalues -- 2.25360 2.28499 2.28781 2.29840 2.32345 Alpha virt. eigenvalues -- 2.36167 2.40009 2.43138 2.45508 2.46460 Alpha virt. eigenvalues -- 2.48556 2.51237 2.55233 2.57828 2.61265 Alpha virt. eigenvalues -- 2.62907 2.67014 2.68161 2.69040 2.73701 Alpha virt. eigenvalues -- 2.78215 2.78344 2.85033 2.89059 2.93013 Alpha virt. eigenvalues -- 3.09596 3.11250 4.01514 4.11705 4.12822 Alpha virt. eigenvalues -- 4.25158 4.27819 4.36762 4.37700 4.45341 Alpha virt. eigenvalues -- 4.51958 4.61914 4.87738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015290 0.518877 -0.042719 -0.021680 0.361603 -0.049778 2 C 0.518877 4.881356 0.555018 -0.042385 -0.038672 0.367621 3 C -0.042719 0.555018 4.887580 0.516126 0.007182 -0.050953 4 C -0.021680 -0.042385 0.516126 5.018873 0.000224 0.005888 5 H 0.361603 -0.038672 0.007182 0.000224 0.610200 -0.007408 6 H -0.049778 0.367621 -0.050953 0.005888 -0.007408 0.614000 7 H 0.005875 -0.050688 0.367732 -0.049674 -0.000141 -0.007463 8 H 0.000243 0.007207 -0.038655 0.361447 -0.000008 -0.000140 9 C 0.367066 -0.026898 -0.029377 -0.037493 -0.050128 0.005194 10 H -0.038103 0.003943 0.000795 0.001697 -0.001107 -0.000181 11 H -0.034023 -0.005501 0.002097 0.002337 -0.001050 -0.000004 12 C -0.037821 -0.029258 -0.026746 0.365196 0.005341 -0.000147 13 H 0.001796 0.000786 0.004013 -0.038192 -0.000164 0.000016 14 H 0.002192 0.002165 -0.005593 -0.033582 -0.000113 -0.000001 15 C 0.000987 0.000516 0.000541 0.000987 -0.000090 0.000028 16 C -0.009256 -0.028942 -0.014477 0.163761 0.001123 0.000201 17 C 0.160431 -0.012588 -0.029760 -0.009954 -0.012147 0.000848 18 H -0.000112 0.000222 0.000235 -0.000116 0.000001 -0.000003 19 H 0.001890 0.001122 0.000284 -0.029675 -0.000056 0.000011 20 H -0.028447 0.000172 0.001149 0.001910 0.000276 -0.000104 21 H 0.000977 -0.000555 -0.000651 0.001025 -0.000001 0.000452 22 O -0.022160 0.002167 0.002147 -0.000225 0.000856 -0.000019 23 O -0.000173 0.001962 0.002316 -0.023160 -0.000013 -0.000018 7 8 9 10 11 12 1 C 0.005875 0.000243 0.367066 -0.038103 -0.034023 -0.037821 2 C -0.050688 0.007207 -0.026898 0.003943 -0.005501 -0.029258 3 C 0.367732 -0.038655 -0.029377 0.000795 0.002097 -0.026746 4 C -0.049674 0.361447 -0.037493 0.001697 0.002337 0.365196 5 H -0.000141 -0.000008 -0.050128 -0.001107 -0.001050 0.005341 6 H -0.007463 -0.000140 0.005194 -0.000181 -0.000004 -0.000147 7 H 0.613520 -0.007387 -0.000137 0.000016 0.000000 0.005176 8 H -0.007387 0.610361 0.005346 -0.000166 -0.000111 -0.049940 9 C -0.000137 0.005346 5.074496 0.358467 0.366854 0.334305 10 H 0.000016 -0.000166 0.358467 0.623102 -0.042883 -0.029195 11 H 0.000000 -0.000111 0.366854 -0.042883 0.604148 -0.035764 12 C 0.005176 -0.049940 0.334305 -0.029195 -0.035764 5.077778 13 H -0.000180 -0.001106 -0.029340 -0.011265 0.004734 0.358318 14 H -0.000004 -0.001095 -0.035462 0.004754 -0.010390 0.366647 15 C 0.000031 -0.000099 -0.000034 -0.000009 0.000002 -0.000039 16 C 0.000803 -0.012875 -0.010438 0.001011 0.000340 -0.020323 17 C 0.000185 0.001223 -0.018593 -0.005974 0.002404 -0.010678 18 H -0.000002 0.000001 0.000003 0.000000 0.000000 0.000004 19 H -0.000106 0.000207 0.000333 -0.000563 0.000019 -0.001584 20 H 0.000011 -0.000059 -0.001611 0.007401 -0.000283 0.000394 21 H 0.000452 0.000000 -0.000024 -0.000002 0.000001 -0.000027 22 O -0.000017 -0.000014 0.000483 0.000129 -0.000024 0.000175 23 O 0.000022 0.000911 0.000165 -0.000004 0.000000 0.000551 13 14 15 16 17 18 1 C 0.001796 0.002192 0.000987 -0.009256 0.160431 -0.000112 2 C 0.000786 0.002165 0.000516 -0.028942 -0.012588 0.000222 3 C 0.004013 -0.005593 0.000541 -0.014477 -0.029760 0.000235 4 C -0.038192 -0.033582 0.000987 0.163761 -0.009954 -0.000116 5 H -0.000164 -0.000113 -0.000090 0.001123 -0.012147 0.000001 6 H 0.000016 -0.000001 0.000028 0.000201 0.000848 -0.000003 7 H -0.000180 -0.000004 0.000031 0.000803 0.000185 -0.000002 8 H -0.001106 -0.001095 -0.000099 -0.012875 0.001223 0.000001 9 C -0.029340 -0.035462 -0.000034 -0.010438 -0.018593 0.000003 10 H -0.011265 0.004754 -0.000009 0.001011 -0.005974 0.000000 11 H 0.004734 -0.010390 0.000002 0.000340 0.002404 0.000000 12 C 0.358318 0.366647 -0.000039 -0.020323 -0.010678 0.000004 13 H 0.622988 -0.042587 -0.000009 -0.005818 0.001010 0.000000 14 H -0.042587 0.603300 0.000002 0.002485 0.000331 0.000000 15 C -0.000009 0.000002 4.655627 -0.061288 -0.061408 0.355321 16 C -0.005818 0.002485 -0.061288 4.918922 0.459845 0.004585 17 C 0.001010 0.000331 -0.061408 0.459845 4.916930 0.004556 18 H 0.000000 0.000000 0.355321 0.004585 0.004556 0.639355 19 H 0.007470 -0.000286 0.005429 0.361341 -0.042508 0.000212 20 H -0.000552 0.000018 0.005450 -0.042662 0.361327 0.000205 21 H -0.000002 0.000001 0.366095 0.003328 0.003377 -0.071339 22 O -0.000003 0.000000 0.261641 -0.040643 0.247230 -0.037668 23 O 0.000130 -0.000025 0.262637 0.246041 -0.040648 -0.037823 19 20 21 22 23 1 C 0.001890 -0.028447 0.000977 -0.022160 -0.000173 2 C 0.001122 0.000172 -0.000555 0.002167 0.001962 3 C 0.000284 0.001149 -0.000651 0.002147 0.002316 4 C -0.029675 0.001910 0.001025 -0.000225 -0.023160 5 H -0.000056 0.000276 -0.000001 0.000856 -0.000013 6 H 0.000011 -0.000104 0.000452 -0.000019 -0.000018 7 H -0.000106 0.000011 0.000452 -0.000017 0.000022 8 H 0.000207 -0.000059 0.000000 -0.000014 0.000911 9 C 0.000333 -0.001611 -0.000024 0.000483 0.000165 10 H -0.000563 0.007401 -0.000002 0.000129 -0.000004 11 H 0.000019 -0.000283 0.000001 -0.000024 0.000000 12 C -0.001584 0.000394 -0.000027 0.000175 0.000551 13 H 0.007470 -0.000552 -0.000002 -0.000003 0.000130 14 H -0.000286 0.000018 0.000001 0.000000 -0.000025 15 C 0.005429 0.005450 0.366095 0.261641 0.262637 16 C 0.361341 -0.042662 0.003328 -0.040643 0.246041 17 C -0.042508 0.361327 0.003377 0.247230 -0.040648 18 H 0.000212 0.000205 -0.071339 -0.037668 -0.037823 19 H 0.573355 -0.001494 -0.000415 0.002097 -0.035395 20 H -0.001494 0.572178 -0.000408 -0.035418 0.002094 21 H -0.000415 -0.000408 0.641905 -0.044472 -0.044499 22 O 0.002097 -0.035418 -0.044472 8.183960 -0.043494 23 O -0.035395 0.002094 -0.044499 -0.043494 8.186407 Mulliken charges: 1 1 C -0.152954 2 C -0.107646 3 C -0.108282 4 C -0.153333 5 H 0.124293 6 H 0.121961 7 H 0.121980 8 H 0.124711 9 C -0.273177 10 H 0.128137 11 H 0.147099 12 C -0.272362 13 H 0.127958 14 H 0.147243 15 C 0.207682 16 C 0.082934 17 C 0.084561 18 H 0.142363 19 H 0.158313 20 H 0.158454 21 H 0.144784 22 O -0.476730 23 O -0.477984 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028662 2 C 0.014314 3 C 0.013697 4 C -0.028623 9 C 0.002059 12 C 0.002838 15 C 0.494828 16 C 0.241247 17 C 0.243015 22 O -0.476730 23 O -0.477984 APT charges: 1 1 C 0.102902 2 C -0.069230 3 C -0.078175 4 C 0.107716 5 H -0.033456 6 H 0.006916 7 H 0.007251 8 H -0.033037 9 C 0.094175 10 H -0.045528 11 H -0.055320 12 C 0.093689 13 H -0.045685 14 H -0.054811 15 C 0.793820 16 C 0.379771 17 C 0.389163 18 H -0.090604 19 H -0.011886 20 H -0.013145 21 H -0.065768 22 O -0.691445 23 O -0.687314 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069447 2 C -0.062314 3 C -0.070924 4 C 0.074679 9 C -0.006673 12 C -0.006807 15 C 0.637448 16 C 0.367885 17 C 0.376018 22 O -0.691445 23 O -0.687314 Electronic spatial extent (au): = 1476.9541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3010 Y= 0.0004 Z= -0.7159 Tot= 0.7766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5471 YY= -66.6459 ZZ= -61.9632 XY= 0.0164 XZ= -3.2180 YZ= -0.0343 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1617 YY= -2.2605 ZZ= 2.4222 XY= 0.0164 XZ= -3.2180 YZ= -0.0343 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.3568 YYY= 0.0074 ZZZ= -2.9374 XYY= 4.4423 XXY= -0.0932 XXZ= 1.8000 XZZ= -10.6288 YZZ= -0.0798 YYZ= -1.8524 XYZ= 0.0568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.8198 YYYY= -453.2102 ZZZZ= -381.3104 XXXY= 0.3636 XXXZ= -17.5601 YYYX= -0.1577 YYYZ= -0.0517 ZZZX= -6.0019 ZZZY= 0.0543 XXYY= -277.7118 XXZZ= -254.7577 YYZZ= -135.1869 XXYZ= -0.0519 YYXZ= -0.8162 ZZXY= -0.0253 N-N= 6.495194241135D+02 E-N=-2.463961127766D+03 KE= 4.957501887822D+02 Exact polarizability: 114.472 -0.088 95.799 2.808 0.036 95.588 Approx polarizability: 172.512 -0.165 172.928 24.932 0.465 166.756 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.