Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7672. 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 -0.41667 -0.36111 0. C 1.10957 -0.36111 0. C 0.23906 2.04702 0. C -0.9344 1.07113 0.00078 H -0.78996 -0.90781 -0.9032 H -1.57052 1.25294 0.90428 C 1.59476 0.35621 -1.27166 H 2.71448 0.34924 -1.28504 C 1.06709 1.80329 -1.27707 H 1.92285 2.5254 -1.29174 H -0.14203 3.10127 0.00003 H 1.49064 -1.41536 0. C 1.09099 1.80328 1.24265 H 1.94738 2.52469 1.2555 H 0.47703 1.99404 2.15952 C 1.60818 0.37083 1.24298 H 2.72789 0.36288 1.25689 H 1.25686 -0.168 2.15961 O 1.03249 -0.23413 -2.45546 O 0.26692 1.81142 -2.46717 C -0.06986 0.51751 -2.97441 H 0.2868 -0.4913 -2.97441 H -1.13986 0.51753 -2.97441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5385 estimate D2E/DX2 ! ! R5 R(2,12) 1.121 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,9) 1.5414 estimate D2E/DX2 ! ! R9 R(3,11) 1.121 estimate D2E/DX2 ! ! R10 R(3,13) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.1198 estimate D2E/DX2 ! ! R13 R(7,9) 1.5403 estimate D2E/DX2 ! ! R14 R(7,19) 1.4374 estimate D2E/DX2 ! ! R15 R(9,10) 1.1198 estimate D2E/DX2 ! ! R16 R(9,20) 1.4341 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.1198 estimate D2E/DX2 ! ! R19 R(13,16) 1.523 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 1.4316 estimate D2E/DX2 ! ! R23 R(20,21) 1.43 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.3827 estimate D2E/DX2 ! ! A5 A(1,2,12) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.3458 estimate D2E/DX2 ! ! A8 A(7,2,16) 110.2746 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.2007 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,13) 109.0651 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.3504 estimate D2E/DX2 ! ! A14 A(9,3,13) 110.4542 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2558 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4724 estimate D2E/DX2 ! ! A19 A(2,7,8) 108.8028 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.4443 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.4617 estimate D2E/DX2 ! ! A22 A(8,7,9) 110.3865 estimate D2E/DX2 ! ! A23 A(8,7,19) 112.2558 estimate D2E/DX2 ! ! A24 A(9,7,19) 104.4153 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.2488 estimate D2E/DX2 ! ! A26 A(3,9,10) 108.627 estimate D2E/DX2 ! ! A27 A(3,9,20) 112.7627 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.1254 estimate D2E/DX2 ! ! A29 A(7,9,20) 101.5009 estimate D2E/DX2 ! ! A30 A(10,9,20) 114.3218 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4747 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8738 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2564 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2576 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4741 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2578 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2562 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4643 estimate D2E/DX2 ! ! A43 A(7,19,21) 112.5897 estimate D2E/DX2 ! ! A44 A(9,20,21) 114.8748 estimate D2E/DX2 ! ! A45 A(19,21,20) 99.5053 estimate D2E/DX2 ! ! A46 A(19,21,22) 41.2641 estimate D2E/DX2 ! ! A47 A(19,21,23) 140.356 estimate D2E/DX2 ! ! A48 A(20,21,22) 140.7672 estimate D2E/DX2 ! ! A49 A(20,21,23) 103.6211 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -60.6047 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 60.6125 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -58.8141 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -179.3064 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -120.693 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 118.5613 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -179.3164 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 59.99 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -55.0002 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -59.5588 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 179.7476 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 64.7574 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 61.3583 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.3353 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -174.3255 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 61.6849 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.3737 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.8471 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -179.4072 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 179.9743 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.7535 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -58.8066 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 60.647 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -178.1362 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -58.8127 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 61.6755 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -60.5985 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 179.2495 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 51.4596 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.748 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 59.596 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -68.194 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 58.7168 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -61.4352 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 170.7749 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 59.4837 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.9104 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 179.4724 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.307 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 58.7523 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.973 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.4176 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 119.6453 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -118.8752 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -119.3077 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.08 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 121.3995 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 119.8479 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -120.9244 estimate D2E/DX2 ! ! D61 D(19,7,9,20) 0.5551 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 100.8018 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -136.8484 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -17.2567 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -100.1685 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 16.589 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 135.0974 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0447 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.794 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.7038 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.7007 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0487 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 118.5509 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.7943 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -118.4563 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0458 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 25.8742 estimate D2E/DX2 ! ! D78 D(7,19,21,22) -153.631 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -99.3187 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -26.1923 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -25.6763 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 121.363 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416667 -0.361111 0.000000 2 6 0 1.109566 -0.361111 0.000000 3 6 0 0.239060 2.047020 0.000000 4 6 0 -0.934405 1.071131 0.000781 5 1 0 -0.789959 -0.907808 -0.903203 6 1 0 -1.570516 1.252940 0.904278 7 6 0 1.594762 0.356208 -1.271657 8 1 0 2.714482 0.349238 -1.285043 9 6 0 1.067092 1.803290 -1.277070 10 1 0 1.922850 2.525403 -1.291738 11 1 0 -0.142028 3.101275 0.000032 12 1 0 1.490642 -1.415362 0.000002 13 6 0 1.090991 1.803276 1.242648 14 1 0 1.947384 2.524689 1.255504 15 1 0 0.477029 1.994036 2.159518 16 6 0 1.608182 0.370834 1.242975 17 1 0 2.727892 0.362883 1.256890 18 1 0 1.256859 -0.168004 2.159612 19 8 0 1.032493 -0.234129 -2.455459 20 8 0 0.266922 1.811417 -2.467173 21 6 0 -0.069858 0.517514 -2.974414 22 1 0 0.286797 -0.491296 -2.974414 23 1 0 -1.139858 0.517527 -2.974414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180424 3.256642 2.173211 1.119821 2.923198 7 C 2.485458 1.538530 2.512744 2.920085 2.724039 8 H 3.458326 2.175244 3.265197 3.935587 3.742602 9 C 2.918403 2.513432 1.541411 2.484944 3.307335 10 H 3.933686 3.265268 2.175450 3.456792 4.392861 11 H 3.473261 3.681658 1.121018 2.179300 4.160336 12 H 2.179283 1.121010 3.681650 3.473255 2.504901 13 C 2.915781 2.495815 1.526228 2.486061 3.936067 14 H 3.936098 3.256696 2.173207 3.462928 4.892351 15 H 3.317970 3.257351 2.173236 2.739351 4.405249 16 C 2.486110 1.526220 2.495813 2.915169 3.462959 17 H 3.462974 2.173228 3.257357 3.935968 4.319251 18 H 2.738960 2.173226 3.256712 3.316270 3.757341 19 O 2.854026 2.459948 3.444191 3.406685 2.486900 20 O 3.357695 3.393651 2.478553 2.842887 3.310164 21 C 3.120801 3.318156 3.358862 3.147335 2.615340 22 H 3.059240 3.088857 3.910558 3.575513 2.371244 23 H 3.184674 3.831325 3.617720 3.033228 2.538489 6 7 8 9 10 6 H 0.000000 7 C 3.944338 0.000000 8 H 4.896019 1.119822 0.000000 9 C 3.466718 1.540296 2.197322 0.000000 10 H 4.318014 2.193958 2.315690 1.119814 0.000000 11 H 2.504911 3.488413 4.169505 2.185800 2.502802 12 H 4.160317 2.183213 2.502586 3.488556 4.169535 13 C 2.738792 2.944405 3.337539 2.519831 2.763434 14 H 3.757170 3.348611 3.431531 2.776556 2.547360 15 H 2.513422 3.962924 4.424540 3.492090 3.779406 16 C 3.316165 2.514710 2.759572 2.948785 3.341549 17 H 4.403731 2.770845 2.542005 3.354696 3.438036 18 H 3.404261 3.487490 3.775957 3.966458 4.428295 19 O 4.502761 1.437369 2.130558 2.353906 3.124420 20 O 3.880046 2.304354 3.086413 1.434114 2.152561 21 C 4.223396 2.386705 3.261110 2.413887 3.291489 22 H 4.640713 2.308336 3.074756 2.958878 3.822112 23 H 3.971215 3.225453 4.211678 3.066723 4.030278 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 H 2.504514 4.161119 1.119817 1.805762 0.000000 16 C 3.473248 2.179287 1.522950 2.180437 2.180446 17 H 4.161120 2.504538 2.180454 2.298391 2.922633 18 H 4.160391 2.504890 2.180431 2.923154 2.298380 19 O 4.305096 2.763060 4.222610 4.713740 5.154733 20 O 2.813907 4.242234 3.800253 4.146207 4.635058 21 C 3.940603 3.875348 4.558987 5.098060 5.369959 22 H 4.683779 3.339205 4.867792 5.453982 5.707041 23 H 4.064326 4.416191 4.940997 5.608205 5.581367 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 O 3.791545 4.124601 4.620995 0.000000 20 O 4.199935 4.692896 5.128862 2.184146 0.000000 21 C 4.541333 5.074963 5.346806 1.431593 1.430000 22 H 4.502854 4.959083 5.234860 0.944199 2.358003 23 H 5.035833 5.734748 5.707226 2.356567 1.977492 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429491 0.716758 1.504516 2 6 0 -0.651166 1.293603 0.108989 3 6 0 -0.793864 -1.261757 0.027430 4 6 0 -0.515128 -0.803011 1.456149 5 1 0 0.573732 1.036605 1.885622 6 1 0 -1.331251 -1.167007 2.131018 7 6 0 0.448314 0.751167 -0.820516 8 1 0 0.299621 1.180153 -1.844167 9 6 0 0.368550 -0.786380 -0.866303 10 1 0 0.177973 -1.131269 -1.914499 11 1 0 -0.856369 -2.380461 -0.008280 12 1 0 -0.588693 2.412300 0.144714 13 6 0 -2.111963 -0.653206 -0.443371 14 1 0 -2.329612 -0.995852 -1.487035 15 1 0 -2.945450 -1.016447 0.210345 16 6 0 -2.027313 0.866596 -0.394235 17 1 0 -2.202734 1.297830 -1.412701 18 1 0 -2.817177 1.277131 0.285156 19 8 0 1.759709 1.026113 -0.300247 20 8 0 1.653808 -1.154949 -0.347698 21 6 0 2.345980 -0.110994 0.342197 22 1 0 2.406923 0.956463 0.383694 23 1 0 2.501389 -0.515416 1.320558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0779014 1.1836690 1.0758852 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.8918970298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.261738211647 A.U. after 18 cycles NFock= 17 Conv=0.95D-08 -V/T= 1.0070 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.26082 -1.13729 -1.06515 -0.98995 -0.95885 Alpha occ. eigenvalues -- -0.92924 -0.86153 -0.81814 -0.76280 -0.75549 Alpha occ. eigenvalues -- -0.67853 -0.65218 -0.63012 -0.62469 -0.59323 Alpha occ. eigenvalues -- -0.56985 -0.52571 -0.52257 -0.49380 -0.48933 Alpha occ. eigenvalues -- -0.47857 -0.47497 -0.46676 -0.44415 -0.44189 Alpha occ. eigenvalues -- -0.43054 -0.40651 -0.39092 -0.32730 -0.30715 Alpha virt. eigenvalues -- -0.02012 0.00531 0.07283 0.10719 0.12039 Alpha virt. eigenvalues -- 0.12532 0.12996 0.13606 0.14047 0.14882 Alpha virt. eigenvalues -- 0.15322 0.15942 0.16587 0.18303 0.18497 Alpha virt. eigenvalues -- 0.18616 0.19805 0.19923 0.20326 0.20521 Alpha virt. eigenvalues -- 0.20703 0.21402 0.21511 0.21672 0.22026 Alpha virt. eigenvalues -- 0.22361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152127 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.181083 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.213863 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.078960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861273 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852853 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.037204 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844427 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.841180 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.869839 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848680 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858299 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.262120 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862770 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858548 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.269165 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866839 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854452 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.347302 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.467604 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.982609 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.698049 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.890753 Mulliken charges: 1 1 C -0.152127 2 C -0.181083 3 C -0.213863 4 C -0.078960 5 H 0.138727 6 H 0.147147 7 C -0.037204 8 H 0.155573 9 C 0.158820 10 H 0.130161 11 H 0.151320 12 H 0.141701 13 C -0.262120 14 H 0.137230 15 H 0.141452 16 C -0.269165 17 H 0.133161 18 H 0.145548 19 O -0.347302 20 O -0.467604 21 C 0.017391 22 H 0.301951 23 H 0.109247 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013400 2 C -0.039382 3 C -0.062543 4 C 0.068188 7 C 0.118370 9 C 0.288981 13 C 0.016561 16 C 0.009543 19 O -0.045351 20 O -0.467604 21 C 0.126638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1317 Y= 1.3426 Z= -0.0672 Tot= 3.4080 N-N= 3.908918970298D+02 E-N=-7.046497091246D+02 KE=-3.763453580534D+01 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 -0.018115308 0.109773696 -0.069935346 2 6 -0.013452795 -0.023553234 0.002128815 3 6 -0.030299582 0.009959837 -0.015165208 4 6 0.059165227 -0.096394239 0.076479190 5 1 -0.012148862 -0.014997386 0.036685307 6 1 -0.019205332 0.003608859 -0.035174810 7 6 0.022498261 -0.007806622 0.049374613 8 1 -0.007316971 -0.007769929 -0.014055192 9 6 0.012538019 -0.014593285 0.000867048 10 1 -0.011324938 0.001898780 -0.015223693 11 1 0.000137300 -0.002756811 -0.001506361 12 1 -0.001697477 0.002460872 0.000099366 13 6 0.006796013 0.011451613 0.010827274 14 1 -0.005796410 -0.003004948 0.002337556 15 1 0.005037757 0.000935082 -0.004739315 16 6 0.012866905 -0.006143107 0.010816607 17 1 -0.006515256 -0.001188847 0.002700277 18 1 0.003949281 0.002367744 -0.005035737 19 8 0.148633330 0.015396876 0.098214905 20 8 -0.010705481 0.035295956 -0.027521598 21 6 -0.050269995 0.176545789 -0.009375056 22 1 -0.069375957 -0.179595270 -0.114772351 23 1 -0.015397731 -0.011891429 0.021973708 ------------------------------------------------------------------- Cartesian Forces: Max 0.179595270 RMS 0.048914716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.157024524 RMS 0.026535159 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 --- 0.00459 0.00702 0.00840 0.01458 0.01736 Eigenvalues --- 0.02013 0.02121 0.02943 0.03135 0.03330 Eigenvalues --- 0.03821 0.03914 0.04373 0.04530 0.04572 Eigenvalues --- 0.05083 0.05093 0.05187 0.05317 0.05907 Eigenvalues --- 0.06414 0.06930 0.07492 0.07820 0.07900 Eigenvalues --- 0.07901 0.08007 0.08281 0.08968 0.09755 Eigenvalues --- 0.09919 0.11345 0.12637 0.12812 0.15999 Eigenvalues --- 0.16742 0.18896 0.20185 0.23727 0.25148 Eigenvalues --- 0.26190 0.27420 0.27997 0.28171 0.29330 Eigenvalues --- 0.29836 0.29855 0.31461 0.31462 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31583 0.36175 0.37230 0.37230 Eigenvalues --- 0.37277 0.40125 0.40298 RFO step: Lambda=-2.40273720D-01 EMin= 4.59116401D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.03714484 RMS(Int)= 0.00271311 Iteration 2 RMS(Cart)= 0.00267604 RMS(Int)= 0.00103474 Iteration 3 RMS(Cart)= 0.00002980 RMS(Int)= 0.00103440 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00103440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.00427 0.00000 0.00116 0.00104 2.88521 R2 2.87795 -0.07843 0.00000 -0.07050 -0.07085 2.80710 R3 2.11616 -0.01822 0.00000 -0.01459 -0.01459 2.10156 R4 2.90740 0.00666 0.00000 0.00617 0.00638 2.91377 R5 2.11840 -0.00289 0.00000 -0.00232 -0.00232 2.11608 R6 2.88414 0.00766 0.00000 0.00842 0.00837 2.89251 R7 2.88416 0.00127 0.00000 -0.00064 -0.00077 2.88339 R8 2.91284 0.01016 0.00000 0.00972 0.00983 2.92267 R9 2.11842 -0.00264 0.00000 -0.00212 -0.00212 2.11630 R10 2.88415 0.01139 0.00000 0.00977 0.00974 2.89389 R11 2.11615 -0.01688 0.00000 -0.01352 -0.01352 2.10263 R12 2.11616 -0.00710 0.00000 -0.00569 -0.00569 2.11047 R13 2.91074 0.01021 0.00000 0.00490 0.00463 2.91537 R14 2.71623 0.00563 0.00000 0.00404 0.00397 2.72020 R15 2.11614 -0.00723 0.00000 -0.00579 -0.00579 2.11035 R16 2.71008 0.01559 0.00000 0.00834 0.00809 2.71817 R17 2.11617 -0.00634 0.00000 -0.00508 -0.00508 2.11109 R18 2.11615 -0.00648 0.00000 -0.00519 -0.00519 2.11095 R19 2.87796 0.00356 0.00000 0.00647 0.00635 2.88431 R20 2.11616 -0.00647 0.00000 -0.00518 -0.00518 2.11098 R21 2.11615 -0.00650 0.00000 -0.00521 -0.00521 2.11095 R22 2.70532 0.14677 0.00000 0.10637 0.10689 2.81221 R23 2.70231 0.00514 0.00000 0.00580 0.00637 2.70868 R24 2.02201 0.14620 0.00000 0.10630 0.10630 2.12831 R25 2.02201 0.01540 0.00000 0.01120 0.01120 2.03320 A1 1.91767 0.01227 0.00000 0.01125 0.01118 1.92885 A2 1.91065 0.00772 0.00000 0.01448 0.01418 1.92483 A3 1.92433 0.00546 0.00000 0.01190 0.01153 1.93585 A4 1.89164 -0.00418 0.00000 -0.00181 -0.00159 1.89005 A5 1.91765 0.00595 0.00000 0.00406 0.00392 1.92157 A6 1.90361 -0.00296 0.00000 -0.00114 -0.00114 1.90246 A7 1.90844 -0.00024 0.00000 0.00239 0.00230 1.91074 A8 1.92465 0.00469 0.00000 -0.00188 -0.00191 1.92274 A9 1.91767 -0.00321 0.00000 -0.00160 -0.00156 1.91611 A10 1.88846 0.00243 0.00000 0.00577 0.00588 1.89434 A11 1.91767 0.00763 0.00000 0.00612 0.00598 1.92365 A12 1.90355 -0.00878 0.00000 -0.00854 -0.00842 1.89513 A13 1.90853 -0.00558 0.00000 -0.00500 -0.00505 1.90347 A14 1.92779 0.00613 0.00000 0.00124 0.00120 1.92899 A15 1.91763 -0.00169 0.00000 0.00054 0.00056 1.91819 A16 1.91766 0.01067 0.00000 0.01104 0.01096 1.92861 A17 1.92433 0.00629 0.00000 0.01347 0.01319 1.93752 A18 1.91065 0.00798 0.00000 0.01445 0.01412 1.92477 A19 1.89897 0.00515 0.00000 0.00670 0.00633 1.90530 A20 1.91016 -0.00159 0.00000 0.00032 0.00017 1.91033 A21 1.94537 0.01114 0.00000 0.01453 0.01412 1.95949 A22 1.92661 0.00794 0.00000 0.00911 0.00961 1.93621 A23 1.95923 -0.01069 0.00000 -0.01309 -0.01276 1.94648 A24 1.82239 -0.01228 0.00000 -0.01801 -0.01800 1.80439 A25 1.90675 -0.00938 0.00000 -0.00762 -0.00766 1.89909 A26 1.89590 0.00650 0.00000 0.00517 0.00483 1.90073 A27 1.96808 -0.00844 0.00000 -0.00701 -0.00691 1.96117 A28 1.92205 0.00394 0.00000 0.00713 0.00769 1.92974 A29 1.77152 0.02104 0.00000 0.02037 0.02013 1.79166 A30 1.99529 -0.01310 0.00000 -0.01702 -0.01707 1.97822 A31 1.91065 0.00187 0.00000 0.00283 0.00284 1.91348 A32 1.91069 0.00047 0.00000 0.00015 0.00019 1.91088 A33 1.91766 -0.00298 0.00000 -0.00373 -0.00382 1.91383 A34 1.87565 -0.00197 0.00000 -0.00261 -0.00263 1.87302 A35 1.92434 0.00455 0.00000 0.00496 0.00504 1.92938 A36 1.92436 -0.00189 0.00000 -0.00152 -0.00155 1.92280 A37 1.91767 -0.00600 0.00000 -0.00456 -0.00466 1.91300 A38 1.91068 0.00191 0.00000 0.00213 0.00218 1.91286 A39 1.91069 0.00226 0.00000 0.00133 0.00134 1.91202 A40 1.92436 0.00637 0.00000 0.00573 0.00580 1.93016 A41 1.92433 -0.00205 0.00000 -0.00199 -0.00200 1.92234 A42 1.87561 -0.00235 0.00000 -0.00255 -0.00256 1.87304 A43 1.96506 0.01131 0.00000 0.01872 0.01918 1.98424 A44 2.00494 0.02631 0.00000 0.02174 0.02314 2.02808 A45 1.73670 -0.04441 0.00000 -0.04079 -0.04075 1.69595 A46 0.72019 0.15702 0.00000 0.17345 0.17384 0.89403 A47 2.44967 0.01942 0.00000 0.01597 0.01392 2.46359 A48 2.45685 0.11294 0.00000 0.13319 0.13193 2.58878 A49 1.80853 -0.00006 0.00000 -0.00990 -0.01082 1.79771 A50 1.91063 -0.08344 0.00000 -0.08545 -0.08547 1.82517 D1 -1.05775 -0.00679 0.00000 -0.00651 -0.00657 -1.06432 D2 3.14105 -0.00747 0.00000 -0.01070 -0.01071 3.13034 D3 1.03806 -0.00533 0.00000 -0.01052 -0.01048 1.02758 D4 1.05789 0.01264 0.00000 0.02457 0.02459 1.08248 D5 -1.02650 0.01197 0.00000 0.02037 0.02046 -1.00604 D6 -3.12949 0.01410 0.00000 0.02056 0.02068 -3.10881 D7 0.00091 0.01172 0.00000 0.01651 0.01663 0.01754 D8 -2.10649 -0.00910 0.00000 -0.01720 -0.01725 -2.12374 D9 -2.10650 -0.00928 0.00000 -0.01637 -0.01634 -2.12284 D10 2.06928 -0.03010 0.00000 -0.05008 -0.05022 2.01906 D11 -3.12966 -0.00075 0.00000 0.00050 0.00082 -3.12885 D12 1.04702 -0.01265 0.00000 -0.01492 -0.01499 1.03203 D13 -0.95993 -0.00312 0.00000 -0.00151 -0.00121 -0.96114 D14 -1.03950 0.00382 0.00000 0.00574 0.00596 -1.03354 D15 3.13719 -0.00807 0.00000 -0.00969 -0.00985 3.12733 D16 1.13023 0.00145 0.00000 0.00372 0.00393 1.13416 D17 1.07090 0.00264 0.00000 0.00411 0.00429 1.07520 D18 -1.03560 -0.00925 0.00000 -0.01132 -0.01152 -1.04711 D19 -3.04255 0.00027 0.00000 0.00209 0.00227 -3.04029 D20 -1.03907 0.00930 0.00000 0.00983 0.00976 -1.02931 D21 3.12841 0.00399 0.00000 0.00427 0.00415 3.13256 D22 1.07660 0.00441 0.00000 0.00533 0.00520 1.08180 D23 1.03627 0.00519 0.00000 0.00579 0.00598 1.04225 D24 -1.07944 -0.00012 0.00000 0.00023 0.00037 -1.07907 D25 -3.13125 0.00029 0.00000 0.00129 0.00142 -3.12983 D26 3.14114 0.00582 0.00000 0.00654 0.00662 -3.13542 D27 1.02544 0.00051 0.00000 0.00097 0.00101 1.02645 D28 -1.02637 0.00092 0.00000 0.00204 0.00206 -1.02431 D29 1.05849 -0.00585 0.00000 -0.01308 -0.01324 1.04525 D30 -3.10906 0.01376 0.00000 0.01977 0.01984 -3.08923 D31 3.14108 -0.00672 0.00000 -0.01213 -0.01232 3.12876 D32 -1.02647 0.01288 0.00000 0.02072 0.02076 -1.00571 D33 -1.03919 -0.00958 0.00000 -0.01303 -0.01324 -1.05243 D34 1.07644 0.01002 0.00000 0.01983 0.01984 1.09628 D35 -1.05764 0.00772 0.00000 0.01020 0.01020 -1.04744 D36 3.12849 0.00461 0.00000 0.00296 0.00253 3.13103 D37 0.89814 0.02308 0.00000 0.02659 0.02630 0.92444 D38 3.13719 0.00030 0.00000 0.00229 0.00243 3.13962 D39 1.04015 -0.00282 0.00000 -0.00496 -0.00523 1.03491 D40 -1.19021 0.01566 0.00000 0.01867 0.01853 -1.17168 D41 1.02480 0.00212 0.00000 0.00407 0.00424 1.02905 D42 -1.07225 -0.00100 0.00000 -0.00318 -0.00342 -1.07567 D43 2.98058 0.01748 0.00000 0.02045 0.02034 3.00093 D44 -3.12936 -0.00111 0.00000 -0.00087 -0.00081 -3.13017 D45 -1.07751 -0.00212 0.00000 -0.00229 -0.00222 -1.07974 D46 1.03819 -0.00605 0.00000 -0.00644 -0.00643 1.03175 D47 1.08054 -0.00236 0.00000 -0.00342 -0.00354 1.07701 D48 3.13238 -0.00338 0.00000 -0.00485 -0.00495 3.12744 D49 -1.03510 -0.00730 0.00000 -0.00900 -0.00915 -1.04426 D50 -1.02642 0.00175 0.00000 0.00166 0.00163 -1.02479 D51 1.02542 0.00074 0.00000 0.00024 0.00022 1.02564 D52 3.14112 -0.00318 0.00000 -0.00391 -0.00399 3.13713 D53 0.00729 0.00358 0.00000 0.00515 0.00513 0.01242 D54 2.08820 0.00815 0.00000 0.01112 0.01095 2.09916 D55 -2.07476 0.00643 0.00000 0.00595 0.00603 -2.06873 D56 -2.08231 -0.00669 0.00000 -0.00896 -0.00885 -2.09116 D57 -0.00140 -0.00211 0.00000 -0.00299 -0.00302 -0.00442 D58 2.11882 -0.00384 0.00000 -0.00815 -0.00794 2.11088 D59 2.09174 0.00907 0.00000 0.01240 0.01184 2.10358 D60 -2.11053 0.01364 0.00000 0.01837 0.01766 -2.09287 D61 0.00969 0.01192 0.00000 0.01320 0.01274 0.02243 D62 1.75932 -0.00818 0.00000 -0.01136 -0.00950 1.74982 D63 -2.38846 -0.00106 0.00000 -0.00147 -0.00024 -2.38870 D64 -0.30119 -0.00473 0.00000 -0.00853 -0.00612 -0.30730 D65 -1.74827 0.00423 0.00000 -0.00285 -0.00453 -1.75280 D66 0.28953 0.00159 0.00000 -0.00318 -0.00507 0.28446 D67 2.35789 0.01320 0.00000 0.00997 0.00834 2.36623 D68 0.00078 0.00081 0.00000 0.00134 0.00131 0.00209 D69 2.10825 0.00340 0.00000 0.00472 0.00472 2.11297 D70 -2.10668 0.00318 0.00000 0.00390 0.00391 -2.10277 D71 -2.10662 -0.00251 0.00000 -0.00294 -0.00297 -2.10960 D72 0.00085 0.00008 0.00000 0.00044 0.00043 0.00128 D73 2.06910 -0.00014 0.00000 -0.00039 -0.00038 2.06873 D74 2.10826 -0.00173 0.00000 -0.00185 -0.00189 2.10636 D75 -2.06745 0.00085 0.00000 0.00153 0.00151 -2.06594 D76 0.00080 0.00063 0.00000 0.00071 0.00070 0.00150 D77 0.45159 -0.00380 0.00000 -0.00132 -0.00442 0.44717 D78 -2.68137 -0.04098 0.00000 -0.06217 -0.05329 -2.73466 D79 -1.73344 0.04663 0.00000 0.06557 0.06564 -1.66780 D80 -0.45714 0.01261 0.00000 0.01382 0.01641 -0.44073 D81 -0.44814 -0.02331 0.00000 -0.04639 -0.05235 -0.50048 D82 2.11818 0.00490 0.00000 -0.00239 -0.00059 2.11759 Item Value Threshold Converged? Maximum Force 0.157025 0.000450 NO RMS Force 0.026535 0.000300 NO Maximum Displacement 0.337429 0.001800 NO RMS Displacement 0.038280 0.001200 NO Predicted change in Energy=-9.626385D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407018 -0.350254 0.013706 2 6 0 1.119709 -0.361086 0.021517 3 6 0 0.240489 2.037831 0.002549 4 6 0 -0.917739 1.044639 0.017259 5 1 0 -0.792067 -0.911794 -0.865598 6 1 0 -1.571704 1.227806 0.898622 7 6 0 1.615238 0.351306 -1.253008 8 1 0 2.731882 0.339995 -1.268749 9 6 0 1.078205 1.797394 -1.275116 10 1 0 1.921769 2.528846 -1.297630 11 1 0 -0.149861 3.087441 -0.008195 12 1 0 1.496977 -1.415361 0.030622 13 6 0 1.093324 1.811541 1.254183 14 1 0 1.941228 2.538788 1.267204 15 1 0 0.476294 2.003886 2.165292 16 6 0 1.617010 0.377931 1.266282 17 1 0 2.733856 0.367819 1.286858 18 1 0 1.262732 -0.153278 2.182873 19 8 0 1.064269 -0.227084 -2.450493 20 8 0 0.274848 1.816982 -2.468100 21 6 0 -0.080509 0.539657 -3.012817 22 1 0 0.176912 -0.547787 -3.152973 23 1 0 -1.156126 0.564641 -3.006632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526785 0.000000 3 C 2.474337 2.555032 0.000000 4 C 1.485454 2.475333 1.525825 0.000000 5 H 1.112100 2.178335 3.243477 2.150083 0.000000 6 H 2.151707 3.246166 2.177873 1.112664 2.880659 7 C 2.487221 1.541903 2.512115 2.917235 2.746020 8 H 3.460323 2.180689 3.271985 3.933201 3.761347 9 C 2.911932 2.518336 1.546611 2.494126 3.317428 10 H 3.928368 3.276455 2.181345 3.463324 4.403359 11 H 3.447369 3.674918 1.119897 2.182504 4.140223 12 H 2.181728 1.119782 3.674791 3.447120 2.509286 13 C 2.909153 2.498093 1.531380 2.482438 3.932522 14 H 3.928368 3.261272 2.177801 3.459557 4.891448 15 H 3.309311 3.256201 2.175825 2.734507 4.392747 16 C 2.489154 1.530651 2.499419 2.903362 3.465827 17 H 3.464337 2.176663 3.264240 3.924807 4.324652 18 H 2.744476 2.176028 3.255726 3.298386 3.753762 19 O 2.872653 2.476260 3.438875 3.411074 2.535094 20 O 3.364702 3.414083 2.480738 2.862828 3.339542 21 C 3.171497 3.385122 3.382307 3.183916 2.687671 22 H 3.226121 3.316793 4.080047 3.712742 2.510679 23 H 3.243553 3.899497 3.629875 3.071016 2.626104 6 7 8 9 10 6 H 0.000000 7 C 3.943902 0.000000 8 H 4.899649 1.116812 0.000000 9 C 3.474419 1.542746 2.204246 0.000000 10 H 4.326729 2.199463 2.334135 1.116750 0.000000 11 H 2.510417 3.485910 4.176350 2.185739 2.503263 12 H 4.142048 2.186962 2.508911 3.493154 4.183477 13 C 2.751281 2.947997 3.348956 2.529384 2.777157 14 H 3.767654 3.353031 3.448316 2.785294 2.564927 15 H 2.530029 3.963961 4.432703 3.498763 3.789039 16 C 3.320446 2.519431 2.769614 2.960387 3.360500 17 H 4.407738 2.775337 2.555759 3.368765 3.465415 18 H 3.404515 3.490579 3.783572 3.974527 4.443200 19 O 4.503513 1.439469 2.121092 2.340986 3.107982 20 O 3.884804 2.328369 3.107563 1.438393 2.142218 21 C 4.242236 2.451115 3.315295 2.438058 3.302705 22 H 4.756660 2.546963 3.296412 3.136647 3.994058 23 H 3.982901 3.286513 4.264658 3.083839 4.031405 11 12 13 14 15 11 H 0.000000 12 H 4.794665 0.000000 13 C 2.183353 3.474613 0.000000 14 H 2.510042 4.166748 1.117138 0.000000 15 H 2.508028 4.158108 1.117069 1.799643 0.000000 16 C 3.476718 2.181092 1.526312 2.185045 2.180179 17 H 4.170051 2.507535 2.185576 2.311223 2.923174 18 H 4.159141 2.505975 2.179834 2.923359 2.296117 19 O 4.292435 2.784811 4.228647 4.715969 5.160272 20 O 2.800996 4.264417 3.811211 4.153350 4.641534 21 C 3.940021 3.946275 4.604657 5.138339 5.409881 22 H 4.817810 3.553947 5.082251 5.672541 5.906320 23 H 4.045703 4.492691 4.976880 5.635293 5.611151 16 17 18 19 20 16 C 0.000000 17 H 1.117081 0.000000 18 H 1.117065 1.799608 0.000000 19 O 3.806045 4.136329 4.638202 0.000000 20 O 4.221122 4.716619 5.146785 2.191278 0.000000 21 C 4.606345 5.141730 5.411068 1.488159 1.433372 22 H 4.739268 5.204652 5.459478 1.176321 2.463894 23 H 5.097346 5.796960 5.770376 2.422038 1.976376 21 22 23 21 C 0.000000 22 H 1.126252 0.000000 23 H 1.075924 1.742384 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447225 0.691395 1.506759 2 6 0 -0.678576 1.289905 0.121358 3 6 0 -0.779517 -1.261269 0.023848 4 6 0 -0.520338 -0.791254 1.452152 5 1 0 0.532684 1.025902 1.912529 6 1 0 -1.310008 -1.177149 2.134448 7 6 0 0.428174 0.773515 -0.819870 8 1 0 0.280420 1.213537 -1.835655 9 6 0 0.378861 -0.767489 -0.874120 10 1 0 0.200863 -1.117735 -1.919479 11 1 0 -0.820444 -2.379775 -0.014089 12 1 0 -0.633626 2.407607 0.172664 13 6 0 -2.112748 -0.674452 -0.448661 14 1 0 -2.325900 -1.017742 -1.490157 15 1 0 -2.938067 -1.053399 0.201793 16 6 0 -2.052919 0.849507 -0.388667 17 1 0 -2.236550 1.289941 -1.398700 18 1 0 -2.847199 1.239090 0.293373 19 8 0 1.747237 1.047019 -0.312582 20 8 0 1.668575 -1.142349 -0.359250 21 6 0 2.389313 -0.123223 0.345360 22 1 0 2.602171 0.972968 0.491990 23 1 0 2.539006 -0.560423 1.316988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0761958 1.1671004 1.0642570 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.3441214496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.003542 -0.000342 -0.004253 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.173760313904 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 1.0046 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 -0.012485698 0.096673513 -0.067942577 2 6 -0.011132887 -0.021174353 0.001069248 3 6 -0.026808495 0.010740100 -0.014045312 4 6 0.054072396 -0.082268343 0.072553293 5 1 -0.011827333 -0.017359158 0.033632511 6 1 -0.020454818 0.004950234 -0.032899099 7 6 0.012882358 -0.010675550 0.027617110 8 1 -0.006166068 -0.006467055 -0.011250926 9 6 0.013520518 -0.014612502 0.002322893 10 1 -0.010036559 0.001754040 -0.013949711 11 1 -0.000191475 -0.002830557 -0.001050466 12 1 -0.001725400 0.002427976 -0.000428418 13 6 0.006546562 0.009816871 0.007276825 14 1 -0.004869836 -0.002843015 0.001922979 15 1 0.004154429 0.001084717 -0.004073368 16 6 0.010338644 -0.004896708 0.008099438 17 1 -0.005701362 -0.000753310 0.002174368 18 1 0.003478899 0.001719774 -0.004281330 19 8 0.066090437 0.018930035 0.071869217 20 8 -0.012003196 0.029530604 -0.030567245 21 6 0.007336834 0.071654689 0.032449834 22 1 -0.041791163 -0.079616618 -0.100340337 23 1 -0.013226788 -0.005785383 0.019841074 ------------------------------------------------------------------- Cartesian Forces: Max 0.100340337 RMS 0.032551549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094564171 RMS 0.016665405 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= -8.80D-02 DEPred=-9.63D-02 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9733D-01 Trust test= 9.14D-01 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.00707 0.00817 0.01446 0.01587 Eigenvalues --- 0.01918 0.02114 0.02944 0.03086 0.03190 Eigenvalues --- 0.03801 0.04310 0.04385 0.04540 0.04575 Eigenvalues --- 0.05082 0.05115 0.05172 0.05294 0.05936 Eigenvalues --- 0.06414 0.06970 0.07481 0.07855 0.07867 Eigenvalues --- 0.07878 0.08035 0.08459 0.08969 0.09736 Eigenvalues --- 0.09893 0.11412 0.12350 0.12648 0.16819 Eigenvalues --- 0.18826 0.18939 0.21821 0.24158 0.25082 Eigenvalues --- 0.25743 0.27400 0.27941 0.28343 0.29116 Eigenvalues --- 0.29578 0.29845 0.31431 0.31461 0.31484 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.31584 0.36130 0.37040 0.37263 Eigenvalues --- 0.39537 0.39871 0.59991 RFO step: Lambda=-7.74522757D-02 EMin= 4.59800644D-03 Quartic linear search produced a step of 1.40618. Iteration 1 RMS(Cart)= 0.06729059 RMS(Int)= 0.03422944 Iteration 2 RMS(Cart)= 0.02490985 RMS(Int)= 0.01733698 Iteration 3 RMS(Cart)= 0.00756880 RMS(Int)= 0.01608853 Iteration 4 RMS(Cart)= 0.00042493 RMS(Int)= 0.01608397 Iteration 5 RMS(Cart)= 0.00002627 RMS(Int)= 0.01608395 Iteration 6 RMS(Cart)= 0.00000189 RMS(Int)= 0.01608395 Iteration 7 RMS(Cart)= 0.00000010 RMS(Int)= 0.01608395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88521 0.00244 0.00147 -0.00527 -0.00472 2.88049 R2 2.80710 -0.06573 -0.09963 -0.13578 -0.23814 2.56897 R3 2.10156 -0.01373 -0.02052 -0.01945 -0.03997 2.06159 R4 2.91377 0.00253 0.00896 -0.00691 0.00520 2.91898 R5 2.11608 -0.00287 -0.00326 -0.00695 -0.01022 2.10587 R6 2.89251 0.00611 0.01177 0.01712 0.02808 2.92059 R7 2.88339 0.00133 -0.00108 0.00102 -0.00144 2.88195 R8 2.92267 0.00684 0.01382 0.00821 0.02171 2.94438 R9 2.11630 -0.00258 -0.00298 -0.00610 -0.00908 2.10722 R10 2.89389 0.00812 0.01369 0.00876 0.02221 2.91610 R11 2.10263 -0.01322 -0.01902 -0.02079 -0.03981 2.06283 R12 2.11047 -0.00594 -0.00800 -0.01086 -0.01886 2.09161 R13 2.91537 0.00750 0.00651 0.02126 0.02339 2.93876 R14 2.72020 -0.00910 0.00558 -0.05630 -0.04964 2.67057 R15 2.11035 -0.00615 -0.00814 -0.01162 -0.01976 2.09059 R16 2.71817 0.00726 0.01137 -0.00350 0.00335 2.72152 R17 2.11109 -0.00552 -0.00714 -0.01091 -0.01806 2.09303 R18 2.11095 -0.00543 -0.00730 -0.00995 -0.01725 2.09371 R19 2.88431 0.00353 0.00893 0.01696 0.02427 2.90858 R20 2.11098 -0.00565 -0.00729 -0.01122 -0.01851 2.09247 R21 2.11095 -0.00543 -0.00732 -0.00991 -0.01724 2.09371 R22 2.81221 0.06892 0.15031 -0.06094 0.09613 2.90834 R23 2.70868 -0.00366 0.00896 -0.03112 -0.01629 2.69239 R24 2.12831 0.07981 0.14948 -0.00717 0.14231 2.27062 R25 2.03320 0.01320 0.01574 0.02258 0.03832 2.07153 A1 1.92885 0.01033 0.01572 0.02536 0.03970 1.96855 A2 1.92483 0.00616 0.01994 0.04906 0.05819 1.98303 A3 1.93585 0.00639 0.01621 0.07243 0.07907 2.01492 A4 1.89005 -0.00313 -0.00223 -0.00745 -0.00662 1.88343 A5 1.92157 0.00428 0.00551 0.00679 0.01043 1.93200 A6 1.90246 -0.00169 -0.00161 0.00488 0.00293 1.90539 A7 1.91074 0.00013 0.00324 0.01041 0.01209 1.92283 A8 1.92274 0.00250 -0.00269 -0.01623 -0.01913 1.90361 A9 1.91611 -0.00207 -0.00219 0.00143 -0.00008 1.91603 A10 1.89434 0.00244 0.00827 0.01199 0.02107 1.91541 A11 1.92365 0.00551 0.00841 0.00788 0.01446 1.93810 A12 1.89513 -0.00624 -0.01184 -0.00993 -0.01961 1.87551 A13 1.90347 -0.00441 -0.00711 -0.00821 -0.01523 1.88824 A14 1.92899 0.00338 0.00168 -0.01505 -0.01449 1.91449 A15 1.91819 -0.00053 0.00078 0.01335 0.01402 1.93221 A16 1.92861 0.00869 0.01541 0.02434 0.03748 1.96609 A17 1.93752 0.00729 0.01855 0.07153 0.08122 2.01874 A18 1.92477 0.00688 0.01985 0.05446 0.06326 1.98803 A19 1.90530 0.00367 0.00890 0.01544 0.02023 1.92553 A20 1.91033 -0.00113 0.00024 -0.00248 -0.00521 1.90512 A21 1.95949 0.00791 0.01986 0.02449 0.03894 1.99844 A22 1.93621 0.00698 0.01351 0.01838 0.03797 1.97419 A23 1.94648 -0.00738 -0.01794 -0.02970 -0.04319 1.90329 A24 1.80439 -0.01042 -0.02532 -0.02737 -0.05133 1.75306 A25 1.89909 -0.00732 -0.01077 -0.00599 -0.01630 1.88279 A26 1.90073 0.00416 0.00679 0.01002 0.01177 1.91249 A27 1.96117 -0.00748 -0.00972 -0.05111 -0.05817 1.90299 A28 1.92974 0.00681 0.01082 0.04232 0.05851 1.98825 A29 1.79166 0.01445 0.02831 0.03680 0.06017 1.85182 A30 1.97822 -0.01011 -0.02401 -0.02864 -0.05521 1.92301 A31 1.91348 0.00187 0.00399 0.00965 0.01394 1.92742 A32 1.91088 0.00040 0.00027 -0.00234 -0.00175 1.90913 A33 1.91383 -0.00314 -0.00538 -0.01146 -0.01802 1.89582 A34 1.87302 -0.00175 -0.00369 -0.00601 -0.00984 1.86318 A35 1.92938 0.00424 0.00709 0.01161 0.01951 1.94889 A36 1.92280 -0.00156 -0.00218 -0.00127 -0.00366 1.91915 A37 1.91300 -0.00458 -0.00656 0.00142 -0.00689 1.90611 A38 1.91286 0.00152 0.00306 0.00202 0.00568 1.91855 A39 1.91202 0.00166 0.00188 -0.00106 0.00116 1.91318 A40 1.93016 0.00538 0.00816 0.00830 0.01733 1.94749 A41 1.92234 -0.00198 -0.00281 -0.00545 -0.00813 1.91421 A42 1.87304 -0.00190 -0.00360 -0.00538 -0.00921 1.86383 A43 1.98424 0.00965 0.02696 0.02041 0.05552 2.03976 A44 2.02808 0.00861 0.03254 -0.04473 -0.00084 2.02724 A45 1.69595 -0.01732 -0.05730 0.05705 -0.00990 1.68605 A46 0.89403 0.09456 0.24444 0.05869 0.30166 1.19569 A47 2.46359 -0.00204 0.01957 -0.15458 -0.15855 2.30504 A48 2.58878 0.07531 0.18552 0.09548 0.19349 2.78227 A49 1.79771 -0.00606 -0.01522 -0.03813 -0.07428 1.72342 A50 1.82517 -0.04926 -0.12018 0.04510 -0.04828 1.77689 D1 -1.06432 -0.00607 -0.00924 -0.02732 -0.03860 -1.10292 D2 3.13034 -0.00684 -0.01505 -0.03944 -0.05546 3.07488 D3 1.02758 -0.00586 -0.01474 -0.04844 -0.06373 0.96385 D4 1.08248 0.01332 0.03458 0.11552 0.15018 1.23266 D5 -1.00604 0.01255 0.02877 0.10340 0.13333 -0.87272 D6 -3.10881 0.01353 0.02908 0.09440 0.12505 -2.98375 D7 0.01754 0.01057 0.02338 0.04967 0.07604 0.09359 D8 -2.12374 -0.00930 -0.02426 -0.08610 -0.11172 -2.23547 D9 -2.12284 -0.00884 -0.02298 -0.08029 -0.10375 -2.22659 D10 2.01906 -0.02871 -0.07062 -0.21606 -0.29152 1.72754 D11 -3.12885 0.00021 0.00115 0.00829 0.01315 -3.11570 D12 1.03203 -0.00998 -0.02108 -0.02250 -0.04403 0.98800 D13 -0.96114 -0.00108 -0.00170 -0.00152 0.00021 -0.96094 D14 -1.03354 0.00360 0.00838 0.01816 0.02896 -1.00459 D15 3.12733 -0.00659 -0.01386 -0.01263 -0.02823 3.09911 D16 1.13416 0.00231 0.00553 0.00835 0.01601 1.15018 D17 1.07520 0.00270 0.00604 0.01634 0.02438 1.09958 D18 -1.04711 -0.00749 -0.01620 -0.01445 -0.03280 -1.07991 D19 -3.04029 0.00141 0.00319 0.00653 0.01144 -3.02884 D20 -1.02931 0.00821 0.01372 0.02901 0.04146 -0.98785 D21 3.13256 0.00350 0.00583 0.01655 0.02075 -3.12987 D22 1.08180 0.00393 0.00731 0.02251 0.02791 1.10971 D23 1.04225 0.00486 0.00841 0.01325 0.02401 1.06625 D24 -1.07907 0.00014 0.00052 0.00079 0.00330 -1.07577 D25 -3.12983 0.00058 0.00200 0.00675 0.01046 -3.11937 D26 -3.13542 0.00529 0.00930 0.01676 0.02683 -3.10860 D27 1.02645 0.00058 0.00142 0.00430 0.00611 1.03256 D28 -1.02431 0.00101 0.00289 0.01026 0.01328 -1.01104 D29 1.04525 -0.00674 -0.01862 -0.04982 -0.07162 0.97363 D30 -3.08923 0.01320 0.02789 0.09502 0.12348 -2.96575 D31 3.12876 -0.00737 -0.01732 -0.04784 -0.06828 3.06048 D32 -1.00571 0.01256 0.02919 0.09701 0.12681 -0.87890 D33 -1.05243 -0.00859 -0.01861 -0.03289 -0.05476 -1.10719 D34 1.09628 0.01135 0.02790 0.11196 0.14033 1.23662 D35 -1.04744 0.00792 0.01434 0.03643 0.05059 -0.99686 D36 3.13103 0.00154 0.00356 -0.01737 -0.01817 3.11286 D37 0.92444 0.01701 0.03698 0.04960 0.08243 1.00687 D38 3.13962 0.00240 0.00342 0.02460 0.02960 -3.11396 D39 1.03491 -0.00397 -0.00736 -0.02920 -0.03915 0.99576 D40 -1.17168 0.01150 0.02605 0.03777 0.06145 -1.11024 D41 1.02905 0.00379 0.00597 0.02278 0.03082 1.05987 D42 -1.07567 -0.00259 -0.00481 -0.03101 -0.03793 -1.11360 D43 3.00093 0.01288 0.02860 0.03596 0.06267 3.06359 D44 -3.13017 -0.00123 -0.00114 -0.01043 -0.01081 -3.14098 D45 -1.07974 -0.00202 -0.00313 -0.01345 -0.01565 -1.09539 D46 1.03175 -0.00566 -0.00904 -0.02367 -0.03226 0.99950 D47 1.07701 -0.00236 -0.00497 -0.01008 -0.01621 1.06080 D48 3.12744 -0.00316 -0.00696 -0.01309 -0.02104 3.10639 D49 -1.04426 -0.00680 -0.01287 -0.02331 -0.03765 -1.08191 D50 -1.02479 0.00132 0.00229 0.00114 0.00302 -1.02177 D51 1.02564 0.00052 0.00030 -0.00188 -0.00181 1.02383 D52 3.13713 -0.00312 -0.00561 -0.01210 -0.01842 3.11871 D53 0.01242 0.00200 0.00721 0.00177 0.00852 0.02094 D54 2.09916 0.00665 0.01540 0.03590 0.04907 2.14822 D55 -2.06873 0.00641 0.00849 0.04412 0.05238 -2.01635 D56 -2.09116 -0.00627 -0.01244 -0.02752 -0.03872 -2.12987 D57 -0.00442 -0.00162 -0.00425 0.00661 0.00183 -0.00259 D58 2.11088 -0.00186 -0.01117 0.01483 0.00514 2.11602 D59 2.10358 0.00500 0.01664 0.01419 0.02387 2.12745 D60 -2.09287 0.00964 0.02483 0.04832 0.06442 -2.02845 D61 0.02243 0.00940 0.01791 0.05654 0.06773 0.09016 D62 1.74982 -0.00427 -0.01336 -0.00756 0.00040 1.75023 D63 -2.38870 0.00085 -0.00034 0.00854 0.02238 -2.36631 D64 -0.30730 -0.00064 -0.00860 -0.00039 0.01920 -0.28810 D65 -1.75280 -0.00501 -0.00637 -0.10764 -0.12943 -1.88223 D66 0.28446 -0.00875 -0.00713 -0.11701 -0.14301 0.14145 D67 2.36623 0.00334 0.01172 -0.05777 -0.06480 2.30143 D68 0.00209 0.00077 0.00184 0.00693 0.00851 0.01060 D69 2.11297 0.00313 0.00663 0.01569 0.02225 2.13522 D70 -2.10277 0.00289 0.00549 0.01078 0.01644 -2.08633 D71 -2.10960 -0.00223 -0.00418 -0.00507 -0.00949 -2.11908 D72 0.00128 0.00013 0.00061 0.00368 0.00426 0.00554 D73 2.06873 -0.00011 -0.00053 -0.00123 -0.00155 2.06717 D74 2.10636 -0.00172 -0.00266 -0.00407 -0.00712 2.09924 D75 -2.06594 0.00064 0.00213 0.00469 0.00663 -2.05931 D76 0.00150 0.00040 0.00099 -0.00022 0.00081 0.00232 D77 0.44717 -0.00577 -0.00622 -0.04169 -0.08785 0.35932 D78 -2.73466 -0.03428 -0.07493 -0.37897 -0.30434 -3.03899 D79 -1.66780 0.03361 0.09230 0.07982 0.14044 -1.52737 D80 -0.44073 0.01610 0.02307 0.10935 0.16017 -0.28056 D81 -0.50048 -0.03812 -0.07361 -0.40399 -0.51680 -1.01728 D82 2.11759 -0.00037 -0.00083 -0.06001 -0.05162 2.06597 Item Value Threshold Converged? Maximum Force 0.094564 0.000450 NO RMS Force 0.016665 0.000300 NO Maximum Displacement 0.933278 0.001800 NO RMS Displacement 0.091905 0.001200 NO Predicted change in Energy=-1.306452D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411266 -0.301870 0.046909 2 6 0 1.111257 -0.372849 0.065445 3 6 0 0.235545 2.011270 0.006648 4 6 0 -0.879451 0.973808 0.085882 5 1 0 -0.869783 -0.946730 -0.704147 6 1 0 -1.622667 1.181281 0.858007 7 6 0 1.634484 0.313450 -1.215645 8 1 0 2.739333 0.260961 -1.256060 9 6 0 1.089975 1.768981 -1.273555 10 1 0 1.879474 2.540749 -1.343865 11 1 0 -0.181455 3.044239 -0.043540 12 1 0 1.455713 -1.432022 0.102015 13 6 0 1.117869 1.839373 1.260926 14 1 0 1.947415 2.573228 1.253673 15 1 0 0.514557 2.048325 2.166402 16 6 0 1.640003 0.392013 1.299952 17 1 0 2.746619 0.358590 1.319100 18 1 0 1.288706 -0.106485 2.224956 19 8 0 1.103707 -0.206616 -2.417705 20 8 0 0.232314 1.828915 -2.428936 21 6 0 -0.038518 0.588289 -3.075015 22 1 0 0.161570 -0.449365 -3.646843 23 1 0 -1.125683 0.562323 -2.936949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524290 0.000000 3 C 2.402208 2.540542 0.000000 4 C 1.359438 2.403502 1.525064 0.000000 5 H 1.090948 2.201393 3.236780 2.076706 0.000000 6 H 2.079690 3.243118 2.206047 1.091600 2.745103 7 C 2.481482 1.544656 2.516669 2.906873 2.849743 8 H 3.455544 2.190598 3.305597 3.924864 3.845627 9 C 2.878502 2.526026 1.558099 2.521706 3.397052 10 H 3.906690 3.326464 2.192427 3.480107 4.486665 11 H 3.355211 3.655061 1.115093 2.188751 4.103417 12 H 2.183092 1.114376 3.654335 3.352800 2.508653 13 C 2.897760 2.514586 1.543132 2.473705 3.946472 14 H 3.909712 3.284877 2.191202 3.451529 4.915259 15 H 3.297396 3.260699 2.178017 2.725144 4.373420 16 C 2.501859 1.545508 2.503424 2.856589 3.479609 17 H 3.467985 2.186564 3.280149 3.879137 4.344624 18 H 2.769832 2.183100 3.242672 3.231652 3.734264 19 O 2.894570 2.488719 3.398560 3.405035 2.716378 20 O 3.329302 3.441256 2.442403 2.879503 3.448727 21 C 3.267680 3.479692 3.405383 3.293488 2.944197 22 H 3.740815 3.832602 4.405473 4.128242 3.157613 23 H 3.187574 3.859122 3.552063 3.060630 2.707052 6 7 8 9 10 6 H 0.000000 7 C 3.957549 0.000000 8 H 4.933894 1.106834 0.000000 9 C 3.499624 1.555125 2.234908 0.000000 10 H 4.354467 2.244398 2.438135 1.106291 0.000000 11 H 2.522001 3.482624 4.212820 2.180769 2.488328 12 H 4.108199 2.194279 2.521555 3.503195 4.248888 13 C 2.847098 2.954443 3.384634 2.535611 2.803017 14 H 3.852214 3.361852 3.503209 2.787274 2.598629 15 H 2.651677 3.962609 4.456181 3.498920 3.798349 16 C 3.385746 2.516830 2.785480 2.970102 3.415287 17 H 4.469909 2.768360 2.577020 3.384602 3.550372 18 H 3.464532 3.483337 3.789038 3.974474 4.482559 19 O 4.482149 1.413203 2.059933 2.283035 3.050076 20 O 3.829409 2.394742 3.181080 1.440167 2.096956 21 C 4.281334 2.516292 3.336495 2.431622 3.238468 22 H 5.112355 2.943142 3.586819 3.378682 4.146768 23 H 3.877085 3.262414 4.225466 3.021927 3.934851 11 12 13 14 15 11 H 0.000000 12 H 4.768482 0.000000 13 C 2.200359 3.487009 0.000000 14 H 2.537065 4.196440 1.107584 0.000000 15 H 2.521928 4.154550 1.107941 1.778111 0.000000 16 C 3.486687 2.190005 1.539154 2.203257 2.181910 17 H 4.200371 2.520719 2.202028 2.355341 2.924932 18 H 4.151447 2.508349 2.178280 2.925432 2.290402 19 O 4.225679 2.823919 4.209346 4.681708 5.142557 20 O 2.708935 4.305360 3.794653 4.130034 4.609222 21 C 3.904095 4.050667 4.658628 5.159597 5.469008 22 H 5.030579 4.085873 5.499002 6.028297 6.336945 23 H 3.927249 4.458287 4.928137 5.572161 5.562624 16 17 18 19 20 16 C 0.000000 17 H 1.107286 0.000000 18 H 1.107945 1.778308 0.000000 19 O 3.803544 4.120963 4.647424 0.000000 20 O 4.236848 4.746721 5.149800 2.214236 0.000000 21 C 4.690021 5.207494 5.507624 1.539028 1.424753 22 H 5.231106 5.656488 5.988825 1.567587 2.584349 23 H 5.062545 5.757620 5.737756 2.414759 1.925224 21 22 23 21 C 0.000000 22 H 1.201561 0.000000 23 H 1.096205 1.784512 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487687 0.592710 1.517405 2 6 0 -0.720823 1.281492 0.177745 3 6 0 -0.745946 -1.252804 0.001495 4 6 0 -0.570595 -0.761670 1.434624 5 1 0 0.375912 0.977054 2.062056 6 1 0 -1.241845 -1.238919 2.151037 7 6 0 0.405122 0.842687 -0.784368 8 1 0 0.289111 1.342267 -1.765206 9 6 0 0.412912 -0.709042 -0.886787 10 1 0 0.299473 -1.091002 -1.918832 11 1 0 -0.727019 -2.366759 -0.045191 12 1 0 -0.713482 2.389340 0.297967 13 6 0 -2.094972 -0.707968 -0.512838 14 1 0 -2.273025 -1.037607 -1.555132 15 1 0 -2.918085 -1.126426 0.099464 16 6 0 -2.081625 0.826742 -0.396724 17 1 0 -2.258270 1.310923 -1.376749 18 1 0 -2.898194 1.157132 0.275288 19 8 0 1.712655 1.074037 -0.300659 20 8 0 1.670772 -1.139564 -0.333145 21 6 0 2.456200 -0.132765 0.298820 22 1 0 3.082162 0.883396 0.437877 23 1 0 2.480330 -0.551475 1.311621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0861046 1.1504837 1.0534990 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.2355118169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.012589 0.003944 -0.006558 Ang= -1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.561922951194E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0015 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 0.012841949 0.012102984 -0.055709551 2 6 -0.002810127 -0.015543459 -0.000513033 3 6 -0.013473459 0.013588942 -0.004786213 4 6 0.020766261 0.000346667 0.057325232 5 1 -0.009891534 -0.021622073 0.025845637 6 1 -0.021886406 0.009165978 -0.025707104 7 6 -0.002207029 0.009284905 0.004871363 8 1 -0.001206133 -0.003016386 -0.006568754 9 6 0.007998901 -0.005234703 0.013481460 10 1 -0.003563195 -0.000272288 -0.008984799 11 1 -0.001067032 -0.002068627 0.000549106 12 1 -0.001176392 0.001269356 -0.000860166 13 6 0.004454809 0.002319409 -0.000389486 14 1 -0.001471985 -0.002019421 0.000631798 15 1 0.001457824 0.001260618 -0.001055502 16 6 0.002510470 -0.000729013 0.000511315 17 1 -0.002282640 0.000653853 0.000793892 18 1 0.001496001 -0.000525309 -0.001495522 19 8 -0.011483716 -0.010344577 0.013686623 20 8 -0.000509526 0.024870076 -0.034353466 21 6 0.027717400 -0.044630091 0.056994156 22 1 -0.001791463 0.040429749 -0.045426527 23 1 -0.004422977 -0.009286590 0.011159539 ------------------------------------------------------------------- Cartesian Forces: Max 0.057325232 RMS 0.018254806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040450264 RMS 0.006028308 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.18D-01 DEPred=-1.31D-01 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 8.4853D-01 3.0973D+00 Trust test= 9.00D-01 RLast= 1.03D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00458 0.00715 0.00732 0.01379 0.01388 Eigenvalues --- 0.01877 0.02124 0.02364 0.02908 0.03175 Eigenvalues --- 0.03697 0.04194 0.04570 0.04572 0.05056 Eigenvalues --- 0.05073 0.05127 0.05197 0.05688 0.06594 Eigenvalues --- 0.06945 0.07403 0.07486 0.07742 0.07825 Eigenvalues --- 0.08060 0.08214 0.09000 0.09489 0.09764 Eigenvalues --- 0.10129 0.10958 0.11968 0.12932 0.16848 Eigenvalues --- 0.17073 0.18934 0.21479 0.24481 0.25066 Eigenvalues --- 0.27093 0.27289 0.27684 0.28393 0.29462 Eigenvalues --- 0.29840 0.31075 0.31318 0.31461 0.31486 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.31674 0.36537 0.37082 0.37851 Eigenvalues --- 0.39695 0.40053 0.66115 RFO step: Lambda=-4.62882271D-02 EMin= 4.57764936D-03 Quartic linear search produced a step of 0.34668. Iteration 1 RMS(Cart)= 0.06068860 RMS(Int)= 0.03262814 Iteration 2 RMS(Cart)= 0.01593301 RMS(Int)= 0.01509730 Iteration 3 RMS(Cart)= 0.00836192 RMS(Int)= 0.00825057 Iteration 4 RMS(Cart)= 0.00057395 RMS(Int)= 0.00823796 Iteration 5 RMS(Cart)= 0.00000980 RMS(Int)= 0.00823795 Iteration 6 RMS(Cart)= 0.00000037 RMS(Int)= 0.00823795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88049 0.00103 -0.00163 0.00310 0.00216 2.88265 R2 2.56897 0.01445 -0.08256 0.11292 0.03219 2.60115 R3 2.06159 -0.00086 -0.01386 0.00787 -0.00599 2.05560 R4 2.91898 0.00166 0.00180 0.00361 0.00719 2.92617 R5 2.10587 -0.00160 -0.00354 -0.00182 -0.00537 2.10050 R6 2.92059 0.00337 0.00973 0.00823 0.01687 2.93746 R7 2.88195 0.00094 -0.00050 0.00332 0.00322 2.88518 R8 2.94438 0.00318 0.00753 0.00757 0.01329 2.95767 R9 2.10722 -0.00154 -0.00315 -0.00202 -0.00517 2.10205 R10 2.91610 0.00117 0.00770 -0.00393 0.00381 2.91991 R11 2.06283 -0.00154 -0.01380 0.00604 -0.00776 2.05507 R12 2.09161 -0.00082 -0.00654 0.00284 -0.00370 2.08791 R13 2.93876 0.00286 0.00811 0.00498 0.01519 2.95395 R14 2.67057 -0.00302 -0.01721 0.01369 -0.00084 2.66973 R15 2.09059 -0.00216 -0.00685 -0.00105 -0.00790 2.08268 R16 2.72152 -0.00226 0.00116 -0.00320 -0.00280 2.71872 R17 2.09303 -0.00244 -0.00626 -0.00236 -0.00862 2.08441 R18 2.09371 -0.00142 -0.00598 0.00050 -0.00548 2.08823 R19 2.90858 0.00415 0.00841 0.01050 0.01732 2.92590 R20 2.09247 -0.00229 -0.00642 -0.00172 -0.00814 2.08433 R21 2.09371 -0.00149 -0.00598 0.00028 -0.00570 2.08802 R22 2.90834 -0.00298 0.03333 -0.00917 0.02238 2.93072 R23 2.69239 0.00093 -0.00565 0.01044 0.00252 2.69492 R24 2.27062 -0.01359 0.04934 -0.05385 -0.00451 2.26611 R25 2.07153 0.00601 0.01329 0.00544 0.01872 2.09025 A1 1.96855 -0.00122 0.01376 -0.01061 0.00201 1.97055 A2 1.98303 0.00241 0.02017 0.04095 0.04414 2.02717 A3 2.01492 0.01032 0.02741 0.08716 0.10268 2.11760 A4 1.88343 0.00198 -0.00229 0.00592 0.00431 1.88774 A5 1.93200 -0.00102 0.00362 0.00137 0.00407 1.93607 A6 1.90539 0.00072 0.00102 -0.00297 -0.00150 1.90389 A7 1.92283 0.00212 0.00419 0.01751 0.02023 1.94306 A8 1.90361 -0.00473 -0.00663 -0.02290 -0.02882 1.87479 A9 1.91603 0.00085 -0.00003 0.00056 0.00072 1.91675 A10 1.91541 0.00244 0.00730 0.00236 0.01046 1.92587 A11 1.93810 -0.00116 0.00501 -0.00374 0.00040 1.93851 A12 1.87551 0.00067 -0.00680 -0.00138 -0.00785 1.86767 A13 1.88824 0.00032 -0.00528 0.00432 -0.00078 1.88746 A14 1.91449 -0.00510 -0.00502 -0.02492 -0.02995 1.88454 A15 1.93221 0.00275 0.00486 0.02280 0.02714 1.95935 A16 1.96609 -0.00038 0.01299 -0.00230 0.00834 1.97443 A17 2.01874 0.01034 0.02816 0.08467 0.10014 2.11888 A18 1.98803 0.00227 0.02193 0.03861 0.04280 2.03083 A19 1.92553 0.00262 0.00701 0.01157 0.01761 1.94313 A20 1.90512 -0.00057 -0.00181 -0.00079 -0.00482 1.90030 A21 1.99844 0.00146 0.01350 0.00864 0.01903 2.01746 A22 1.97419 0.00013 0.01316 -0.00592 0.00955 1.98373 A23 1.90329 -0.00492 -0.01497 -0.03849 -0.05199 1.85130 A24 1.75306 0.00111 -0.01779 0.02548 0.01010 1.76316 A25 1.88279 0.00315 -0.00565 0.02765 0.02197 1.90476 A26 1.91249 -0.00040 0.00408 0.00714 0.00898 1.92148 A27 1.90299 -0.00475 -0.02017 -0.01840 -0.03752 1.86547 A28 1.98825 0.00296 0.02028 0.00168 0.02220 2.01045 A29 1.85182 0.00037 0.02086 -0.01288 0.00753 1.85935 A30 1.92301 -0.00159 -0.01914 -0.00627 -0.02697 1.89604 A31 1.92742 0.00138 0.00483 0.00274 0.00769 1.93511 A32 1.90913 -0.00039 -0.00061 0.00010 -0.00076 1.90837 A33 1.89582 -0.00099 -0.00625 0.00057 -0.00550 1.89032 A34 1.86318 -0.00067 -0.00341 -0.00193 -0.00530 1.85788 A35 1.94889 -0.00035 0.00676 -0.00796 -0.00112 1.94777 A36 1.91915 0.00105 -0.00127 0.00664 0.00517 1.92432 A37 1.90611 0.00315 -0.00239 0.02537 0.02201 1.92812 A38 1.91855 -0.00085 0.00197 -0.00575 -0.00367 1.91488 A39 1.91318 -0.00100 0.00040 -0.00738 -0.00660 1.90658 A40 1.94749 -0.00075 0.00601 -0.01205 -0.00567 1.94182 A41 1.91421 -0.00075 -0.00282 0.00063 -0.00203 1.91218 A42 1.86383 0.00009 -0.00319 -0.00168 -0.00506 1.85878 A43 2.03976 -0.00156 0.01925 -0.03251 -0.02023 2.01953 A44 2.02724 -0.00222 -0.00029 -0.00069 -0.00890 2.01835 A45 1.68605 0.00428 -0.00343 0.02402 0.02805 1.71409 A46 1.19569 0.00783 0.10458 0.03292 0.16798 1.36366 A47 2.30504 -0.01904 -0.05497 -0.07674 -0.13815 2.16689 A48 2.78227 -0.00049 0.06708 -0.07044 -0.06562 2.71665 A49 1.72342 0.00019 -0.02575 0.04887 0.00896 1.73238 A50 1.77689 0.00093 -0.01674 0.02890 0.01461 1.79149 D1 -1.10292 -0.00199 -0.01338 -0.00601 -0.02207 -1.12499 D2 3.07488 -0.00523 -0.01923 -0.03202 -0.05232 3.02256 D3 0.96385 -0.00611 -0.02209 -0.03166 -0.05482 0.90903 D4 1.23266 0.01448 0.05206 0.15345 0.20353 1.43620 D5 -0.87272 0.01124 0.04622 0.12744 0.17329 -0.69943 D6 -2.98375 0.01035 0.04335 0.12780 0.17079 -2.81296 D7 0.09359 0.00460 0.02636 0.01842 0.04827 0.14186 D8 -2.23547 -0.00907 -0.03873 -0.12478 -0.16606 -2.40153 D9 -2.22659 -0.00824 -0.03597 -0.12071 -0.15899 -2.38558 D10 1.72754 -0.02191 -0.10106 -0.26391 -0.37333 1.35422 D11 -3.11570 0.00168 0.00456 0.00414 0.01057 -3.10513 D12 0.98800 0.00013 -0.01527 0.00429 -0.01040 0.97760 D13 -0.96094 -0.00168 0.00007 -0.03138 -0.03053 -0.99146 D14 -1.00459 0.00294 0.01004 0.01995 0.03080 -0.97379 D15 3.09911 0.00139 -0.00979 0.02011 0.00983 3.10894 D16 1.15018 -0.00043 0.00555 -0.01556 -0.01030 1.13988 D17 1.09958 0.00232 0.00845 0.01703 0.02568 1.12526 D18 -1.07991 0.00077 -0.01137 0.01719 0.00471 -1.07520 D19 -3.02884 -0.00104 0.00397 -0.01848 -0.01541 -3.04426 D20 -0.98785 0.00077 0.01437 0.00064 0.01427 -0.97358 D21 -3.12987 0.00019 0.00719 0.00276 0.00923 -3.12065 D22 1.10971 0.00117 0.00968 0.01251 0.02129 1.13100 D23 1.06625 0.00085 0.00832 -0.00708 0.00242 1.06867 D24 -1.07577 0.00027 0.00114 -0.00496 -0.00262 -1.07839 D25 -3.11937 0.00125 0.00363 0.00479 0.00944 -3.10992 D26 -3.10860 0.00103 0.00930 0.00049 0.00974 -3.09886 D27 1.03256 0.00045 0.00212 0.00260 0.00470 1.03726 D28 -1.01104 0.00143 0.00460 0.01235 0.01677 -0.99427 D29 0.97363 -0.00757 -0.02483 -0.03882 -0.06526 0.90837 D30 -2.96575 0.00977 0.04281 0.12437 0.16631 -2.79943 D31 3.06048 -0.00632 -0.02367 -0.03428 -0.05916 3.00132 D32 -0.87890 0.01101 0.04396 0.12892 0.17242 -0.70649 D33 -1.10719 -0.00320 -0.01898 -0.00940 -0.03058 -1.13777 D34 1.23662 0.01413 0.04865 0.15380 0.20100 1.43762 D35 -0.99686 0.00303 0.01754 0.01251 0.02944 -0.96742 D36 3.11286 -0.00243 -0.00630 -0.01218 -0.01970 3.09316 D37 1.00687 0.00269 0.02858 0.00251 0.03006 1.03692 D38 -3.11396 0.00278 0.01026 0.01297 0.02308 -3.09088 D39 0.99576 -0.00269 -0.01357 -0.01172 -0.02606 0.96970 D40 -1.11024 0.00244 0.02130 0.00297 0.02369 -1.08655 D41 1.05987 0.00227 0.01068 -0.00259 0.00839 1.06826 D42 -1.11360 -0.00320 -0.01315 -0.02728 -0.04075 -1.15435 D43 3.06359 0.00193 0.02172 -0.01259 0.00900 3.07259 D44 -3.14098 -0.00022 -0.00375 -0.00686 -0.00963 3.13258 D45 -1.09539 -0.00046 -0.00542 -0.00755 -0.01203 -1.10742 D46 0.99950 -0.00001 -0.01118 0.00091 -0.00950 0.99000 D47 1.06080 -0.00069 -0.00562 0.00509 -0.00136 1.05944 D48 3.10639 -0.00092 -0.00730 0.00440 -0.00376 3.10263 D49 -1.08191 -0.00048 -0.01305 0.01286 -0.00123 -1.08314 D50 -1.02177 0.00044 0.00105 0.00135 0.00225 -1.01952 D51 1.02383 0.00020 -0.00063 0.00066 -0.00015 1.02368 D52 3.11871 0.00065 -0.00638 0.00912 0.00238 3.12109 D53 0.02094 -0.00035 0.00295 -0.00046 0.00256 0.02350 D54 2.14822 0.00336 0.01701 0.02974 0.04655 2.19477 D55 -2.01635 0.00344 0.01816 0.01394 0.03157 -1.98478 D56 -2.12987 -0.00340 -0.01342 -0.01069 -0.02343 -2.15330 D57 -0.00259 0.00031 0.00063 0.01950 0.02056 0.01797 D58 2.11602 0.00038 0.00178 0.00371 0.00558 2.12160 D59 2.12745 0.00165 0.00828 0.02213 0.02747 2.15491 D60 -2.02845 0.00535 0.02233 0.05233 0.07146 -1.95700 D61 0.09016 0.00543 0.02348 0.03653 0.05647 0.14663 D62 1.75023 0.00044 0.00014 0.00214 0.01042 1.76064 D63 -2.36631 0.00109 0.00776 -0.00655 0.00625 -2.36006 D64 -0.28810 -0.00019 0.00666 -0.01608 0.00129 -0.28680 D65 -1.88223 -0.01140 -0.04487 -0.06283 -0.11004 -1.99226 D66 0.14145 -0.00986 -0.04958 -0.04636 -0.09903 0.04242 D67 2.30143 -0.00695 -0.02247 -0.05622 -0.08335 2.21807 D68 0.01060 0.00080 0.00295 0.00401 0.00736 0.01796 D69 2.13522 0.00138 0.00772 0.00616 0.01404 2.14926 D70 -2.08633 0.00054 0.00570 -0.00296 0.00305 -2.08328 D71 -2.11908 -0.00004 -0.00329 0.00533 0.00217 -2.11691 D72 0.00554 0.00055 0.00148 0.00748 0.00885 0.01439 D73 2.06717 -0.00029 -0.00054 -0.00164 -0.00214 2.06503 D74 2.09924 0.00034 -0.00247 0.00843 0.00613 2.10538 D75 -2.05931 0.00092 0.00230 0.01057 0.01281 -2.04650 D76 0.00232 0.00009 0.00028 0.00146 0.00182 0.00414 D77 0.35932 -0.00445 -0.03045 -0.00924 -0.05106 0.30825 D78 -3.03899 -0.01813 -0.10551 -0.17582 -0.22118 3.02302 D79 -1.52737 -0.00101 0.04869 -0.06989 -0.03391 -1.56128 D80 -0.28056 0.00839 0.05553 0.02748 0.08817 -0.19239 D81 -1.01728 -0.04045 -0.17916 -0.38977 -0.55969 -1.57696 D82 2.06597 -0.01031 -0.01790 -0.03060 -0.04627 2.01969 Item Value Threshold Converged? Maximum Force 0.040450 0.000450 NO RMS Force 0.006028 0.000300 NO Maximum Displacement 0.531376 0.001800 NO RMS Displacement 0.075638 0.001200 NO Predicted change in Energy=-5.644566D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422398 -0.311952 0.068011 2 6 0 1.100465 -0.400003 0.076707 3 6 0 0.225047 2.023744 0.025069 4 6 0 -0.884637 0.982193 0.146708 5 1 0 -0.942668 -1.063503 -0.521693 6 1 0 -1.726381 1.245545 0.782912 7 6 0 1.631048 0.289205 -1.204388 8 1 0 2.731972 0.222788 -1.269990 9 6 0 1.086952 1.753805 -1.253169 10 1 0 1.855236 2.536183 -1.363936 11 1 0 -0.196646 3.050188 -0.051912 12 1 0 1.436681 -1.457837 0.135533 13 6 0 1.138557 1.857285 1.260088 14 1 0 1.973052 2.578028 1.231683 15 1 0 0.561520 2.082600 2.175173 16 6 0 1.648640 0.395798 1.294279 17 1 0 2.750928 0.356943 1.298417 18 1 0 1.313958 -0.091066 2.227993 19 8 0 1.134928 -0.223976 -2.423568 20 8 0 0.195482 1.822042 -2.380309 21 6 0 0.001524 0.599599 -3.088645 22 1 0 0.232230 -0.225153 -3.928035 23 1 0 -1.075774 0.447400 -2.889272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525431 0.000000 3 C 2.424151 2.577513 0.000000 4 C 1.376470 2.419917 1.526769 0.000000 5 H 1.087778 2.229957 3.345685 2.152906 0.000000 6 H 2.153428 3.346283 2.233382 1.087494 2.765485 7 C 2.489384 1.548461 2.548927 2.938429 2.986622 8 H 3.467888 2.205284 3.347431 3.957726 3.964528 9 C 2.879411 2.531332 1.565132 2.538150 3.548471 10 H 3.917903 3.356534 2.202145 3.493399 4.636311 11 H 3.371844 3.688205 1.112357 2.188466 4.207102 12 H 2.184900 1.111537 3.688044 3.367847 2.499750 13 C 2.926297 2.548958 1.545147 2.469557 4.004653 14 H 3.929924 3.311200 2.195147 3.448224 4.983624 15 H 3.337979 3.295048 2.177068 2.723405 4.408360 16 C 2.508753 1.554437 2.507533 2.842230 3.484565 17 H 3.468619 2.188509 3.283247 3.864544 4.355815 18 H 2.780152 2.183815 3.242070 3.212079 3.687651 19 O 2.939553 2.506701 3.446150 3.484222 2.939105 20 O 3.306052 3.434153 2.414000 2.873642 3.616105 21 C 3.312871 3.496617 3.431234 3.376265 3.201039 22 H 4.050241 4.101507 4.548035 4.394156 3.699511 23 H 3.122345 3.775068 3.559548 3.088642 2.811757 6 7 8 9 10 6 H 0.000000 7 C 4.016999 0.000000 8 H 5.013717 1.104875 0.000000 9 C 3.509815 1.563162 2.247307 0.000000 10 H 4.370662 2.263764 2.475740 1.102109 0.000000 11 H 2.508736 3.505951 4.249083 2.184319 2.489142 12 H 4.210978 2.210277 2.545148 3.516454 4.286699 13 C 2.968129 2.962274 3.407616 2.515915 2.803575 14 H 3.957615 3.360078 3.518733 2.763875 2.598628 15 H 2.805983 3.972605 4.476484 3.483921 3.795356 16 C 3.517717 2.501002 2.789089 2.940946 3.419069 17 H 4.593653 2.742764 2.571979 3.351213 3.555204 18 H 3.621940 3.467909 3.787500 3.946336 4.483009 19 O 4.541817 1.412760 2.020122 2.298642 3.043048 20 O 3.745914 2.406913 3.197531 1.438687 2.073112 21 C 4.288573 2.510402 3.302248 2.424731 3.187668 22 H 5.309627 3.104755 3.676216 3.435365 4.102893 23 H 3.813825 3.192294 4.143845 3.010135 3.909026 11 12 13 14 15 11 H 0.000000 12 H 4.798456 0.000000 13 C 2.219713 3.513336 0.000000 14 H 2.564788 4.216331 1.103024 0.000000 15 H 2.543805 4.178604 1.105042 1.768628 0.000000 16 C 3.501870 2.196265 1.548321 2.207100 2.191600 17 H 4.214872 2.524474 2.202779 2.354307 2.922345 18 H 4.165017 2.502301 2.182584 2.924227 2.300821 19 O 4.256523 2.857004 4.230955 4.681297 5.176631 20 O 2.661492 4.315975 3.760734 4.096065 4.577585 21 C 3.907225 4.085100 4.667558 5.144545 5.497333 22 H 5.092752 4.413932 5.663443 6.124620 6.533246 23 H 3.949429 4.369417 4.910012 5.551323 5.568053 16 17 18 19 20 16 C 0.000000 17 H 1.102979 0.000000 18 H 1.104930 1.769097 0.000000 19 O 3.803999 4.099036 4.656902 0.000000 20 O 4.201004 4.712732 5.113454 2.251804 0.000000 21 C 4.686635 5.183090 5.519614 1.550873 1.426089 22 H 5.446499 5.830821 6.251783 1.754504 2.566674 23 H 4.992714 5.673497 5.673373 2.356868 1.940303 21 22 23 21 C 0.000000 22 H 1.199173 0.000000 23 H 1.106112 1.800619 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502369 0.562733 1.542120 2 6 0 -0.705632 1.300550 0.222555 3 6 0 -0.765690 -1.263885 -0.029706 4 6 0 -0.639974 -0.801376 1.419882 5 1 0 0.219379 0.999095 2.229092 6 1 0 -1.180221 -1.385116 2.161518 7 6 0 0.422867 0.873519 -0.747942 8 1 0 0.347108 1.407427 -1.712282 9 6 0 0.405931 -0.683107 -0.889728 10 1 0 0.339333 -1.059272 -1.923512 11 1 0 -0.729958 -2.373447 -0.099947 12 1 0 -0.709112 2.400963 0.379383 13 6 0 -2.090291 -0.685129 -0.575558 14 1 0 -2.241183 -0.974864 -1.629098 15 1 0 -2.937392 -1.112523 -0.009101 16 6 0 -2.054720 0.853589 -0.407098 17 1 0 -2.202057 1.365156 -1.373098 18 1 0 -2.885601 1.173380 0.247302 19 8 0 1.740056 1.088196 -0.284459 20 8 0 1.630386 -1.160844 -0.304667 21 6 0 2.469922 -0.162259 0.271297 22 1 0 3.344805 0.657821 0.279317 23 1 0 2.431087 -0.485237 1.328492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0491474 1.1451545 1.0444389 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8244308353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.011314 0.004901 0.005447 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395031587578E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9999 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 0.001495769 0.033697458 -0.037230885 2 6 -0.006397702 -0.005711577 -0.002008991 3 6 -0.008242457 0.003568469 -0.001975906 4 6 0.025192469 -0.023805160 0.035936347 5 1 -0.004703380 -0.008934106 0.023828656 6 1 -0.010638771 0.003131052 -0.023253854 7 6 -0.006807231 0.014814640 -0.000678410 8 1 0.000554621 -0.001445603 -0.002599615 9 6 0.000996386 -0.006052217 0.014310450 10 1 -0.000483749 -0.000913540 -0.005966902 11 1 -0.000270139 -0.001608473 0.001691854 12 1 -0.000620354 0.001333427 -0.001754336 13 6 0.002227550 -0.003285346 -0.002208672 14 1 0.000005679 -0.001003854 0.000077099 15 1 0.000806435 0.000434878 0.000056417 16 6 -0.000791408 0.000778148 -0.000605720 17 1 -0.000327413 0.000784740 0.000407825 18 1 0.000447959 -0.000670599 -0.000405218 19 8 -0.028255531 -0.008012991 -0.004856373 20 8 0.001203805 0.019147137 -0.038427661 21 6 0.030822389 -0.064526680 0.048614733 22 1 0.001445382 0.057736754 -0.010486976 23 1 0.002339689 -0.009456556 0.007536139 ------------------------------------------------------------------- Cartesian Forces: Max 0.064526680 RMS 0.017407594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033759450 RMS 0.007025666 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.01D-02 DEPred=-5.64D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8912D+00 Trust test= 1.07D+00 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00628 0.00711 0.00940 0.01017 Eigenvalues --- 0.01349 0.02097 0.02257 0.02805 0.03208 Eigenvalues --- 0.03643 0.04088 0.04535 0.04569 0.04965 Eigenvalues --- 0.05027 0.05074 0.05180 0.05697 0.06746 Eigenvalues --- 0.07151 0.07573 0.07725 0.07969 0.08035 Eigenvalues --- 0.08163 0.08274 0.08962 0.09425 0.10291 Eigenvalues --- 0.11000 0.11390 0.12250 0.13774 0.16969 Eigenvalues --- 0.18367 0.18827 0.22090 0.24724 0.25159 Eigenvalues --- 0.27005 0.27256 0.27631 0.28414 0.29654 Eigenvalues --- 0.29841 0.31258 0.31461 0.31476 0.31494 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.35707 0.36934 0.37303 0.38657 Eigenvalues --- 0.40142 0.41705 0.76290 RFO step: Lambda=-6.73080966D-02 EMin= 4.61688703D-03 Quartic linear search produced a step of 1.80782. Iteration 1 RMS(Cart)= 0.09507353 RMS(Int)= 0.11184394 Iteration 2 RMS(Cart)= 0.05720873 RMS(Int)= 0.07878355 Iteration 3 RMS(Cart)= 0.02194856 RMS(Int)= 0.06684644 Iteration 4 RMS(Cart)= 0.00980215 RMS(Int)= 0.06167449 Iteration 5 RMS(Cart)= 0.00506075 RMS(Int)= 0.05931978 Iteration 6 RMS(Cart)= 0.00257533 RMS(Int)= 0.05821898 Iteration 7 RMS(Cart)= 0.00129799 RMS(Int)= 0.05769078 Iteration 8 RMS(Cart)= 0.00065114 RMS(Int)= 0.05743276 Iteration 9 RMS(Cart)= 0.00032591 RMS(Int)= 0.05730539 Iteration 10 RMS(Cart)= 0.00017150 RMS(Int)= 0.05724018 Iteration 11 RMS(Cart)= 0.00011191 RMS(Int)= 0.05720214 Iteration 12 RMS(Cart)= 0.00007654 RMS(Int)= 0.05717769 Iteration 13 RMS(Cart)= 0.00005278 RMS(Int)= 0.05716134 Iteration 14 RMS(Cart)= 0.00003642 RMS(Int)= 0.05715021 Iteration 15 RMS(Cart)= 0.00002513 RMS(Int)= 0.05714258 Iteration 16 RMS(Cart)= 0.00001735 RMS(Int)= 0.05713732 Iteration 17 RMS(Cart)= 0.00001197 RMS(Int)= 0.05713370 Iteration 18 RMS(Cart)= 0.00000826 RMS(Int)= 0.05713120 Iteration 19 RMS(Cart)= 0.00000570 RMS(Int)= 0.05712947 Iteration 20 RMS(Cart)= 0.00000394 RMS(Int)= 0.05712828 Iteration 21 RMS(Cart)= 0.00000272 RMS(Int)= 0.05712746 Iteration 22 RMS(Cart)= 0.00000188 RMS(Int)= 0.05712690 Iteration 23 RMS(Cart)= 0.00000129 RMS(Int)= 0.05712651 Iteration 24 RMS(Cart)= 0.00000089 RMS(Int)= 0.05712624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88265 -0.00389 0.00390 -0.02181 -0.01338 2.86927 R2 2.60115 -0.01896 0.05819 -0.12180 -0.05152 2.54964 R3 2.05560 -0.00450 -0.01083 -0.02124 -0.03207 2.02354 R4 2.92617 -0.00325 0.01300 -0.01035 0.01260 2.93877 R5 2.10050 -0.00155 -0.00970 -0.00459 -0.01429 2.08621 R6 2.93746 -0.00083 0.03051 -0.00413 0.01991 2.95737 R7 2.88518 -0.00340 0.00583 -0.02093 -0.01322 2.87196 R8 2.95767 -0.00219 0.02402 -0.00766 0.00434 2.96201 R9 2.10205 -0.00150 -0.00935 -0.00448 -0.01383 2.08822 R10 2.91991 -0.00145 0.00688 -0.00276 0.00606 2.92596 R11 2.05507 -0.00461 -0.01403 -0.02024 -0.03427 2.02080 R12 2.08791 0.00079 -0.00669 0.00322 -0.00348 2.08444 R13 2.95395 -0.00564 0.02746 -0.02390 -0.00002 2.95393 R14 2.66973 -0.00201 -0.00151 0.00639 0.01759 2.68732 R15 2.08268 -0.00039 -0.01429 -0.00008 -0.01436 2.06832 R16 2.71872 -0.00137 -0.00506 0.00229 -0.00428 2.71444 R17 2.08441 -0.00065 -0.01558 -0.00064 -0.01622 2.06819 R18 2.08823 -0.00029 -0.00990 -0.00047 -0.01037 2.07786 R19 2.92590 -0.00388 0.03132 -0.01551 0.00903 2.93493 R20 2.08433 -0.00035 -0.01471 0.00042 -0.01430 2.07003 R21 2.08802 -0.00018 -0.01030 0.00002 -0.01028 2.07773 R22 2.93072 -0.02627 0.04046 -0.03046 0.00534 2.93607 R23 2.69492 -0.00576 0.00456 -0.01040 -0.01154 2.68338 R24 2.26611 -0.03209 -0.00816 -0.05380 -0.06196 2.20415 R25 2.09025 0.00038 0.03385 -0.00284 0.03101 2.12126 A1 1.97055 0.00184 0.00363 0.01318 0.01254 1.98309 A2 2.02717 0.00011 0.07980 0.00482 0.01418 2.04134 A3 2.11760 0.00346 0.18562 -0.00018 0.12724 2.24484 A4 1.88774 -0.00056 0.00780 0.00128 0.01011 1.89785 A5 1.93607 0.00148 0.00736 0.00727 0.01093 1.94700 A6 1.90389 -0.00055 -0.00271 -0.00283 -0.00149 1.90240 A7 1.94306 0.00032 0.03657 -0.00084 0.02956 1.97262 A8 1.87479 0.00018 -0.05210 0.00087 -0.04865 1.82615 A9 1.91675 -0.00093 0.00131 -0.00591 -0.00367 1.91308 A10 1.92587 -0.00107 0.01892 -0.00518 0.01565 1.94152 A11 1.93851 0.00097 0.00073 0.00371 0.00107 1.93957 A12 1.86767 -0.00014 -0.01418 0.00033 -0.01217 1.85550 A13 1.88746 -0.00023 -0.00142 -0.00226 0.00032 1.88778 A14 1.88454 -0.00016 -0.05415 0.00205 -0.05328 1.83126 A15 1.95935 0.00057 0.04907 0.00119 0.04671 2.00606 A16 1.97443 0.00266 0.01507 0.01667 0.02177 1.99620 A17 2.11888 0.00319 0.18104 -0.00060 0.11991 2.23879 A18 2.03083 -0.00040 0.07738 0.00114 0.00742 2.03825 A19 1.94313 0.00236 0.03183 0.00983 0.03956 1.98269 A20 1.90030 -0.00108 -0.00871 -0.00501 -0.02185 1.87845 A21 2.01746 0.00117 0.03440 0.00582 0.02806 2.04553 A22 1.98373 -0.00053 0.01726 -0.00093 0.02510 2.00884 A23 1.85130 -0.00409 -0.09399 -0.02055 -0.10836 1.74294 A24 1.76316 0.00206 0.01826 0.01059 0.03733 1.80049 A25 1.90476 0.00030 0.03972 -0.00606 0.03820 1.94297 A26 1.92148 0.00137 0.01624 0.01247 0.02522 1.94669 A27 1.86547 -0.00268 -0.06783 -0.00704 -0.06689 1.79858 A28 2.01045 0.00171 0.04013 0.00127 0.03008 2.04052 A29 1.85935 -0.00130 0.01361 -0.00344 0.01063 1.86998 A30 1.89604 0.00016 -0.04875 0.00159 -0.05221 1.84383 A31 1.93511 0.00107 0.01390 0.00543 0.01929 1.95440 A32 1.90837 0.00067 -0.00137 0.00396 0.00077 1.90914 A33 1.89032 -0.00192 -0.00994 -0.00847 -0.01535 1.87496 A34 1.85788 -0.00045 -0.00958 -0.00038 -0.00948 1.84840 A35 1.94777 0.00087 -0.00202 0.00324 -0.00011 1.94766 A36 1.92432 -0.00018 0.00935 -0.00352 0.00543 1.92975 A37 1.92812 0.00012 0.03978 -0.00696 0.02729 1.95540 A38 1.91488 0.00033 -0.00663 0.00560 -0.00026 1.91462 A39 1.90658 -0.00030 -0.01193 -0.00139 -0.01094 1.89565 A40 1.94182 0.00033 -0.01026 0.00304 -0.00647 1.93535 A41 1.91218 -0.00042 -0.00368 -0.00131 -0.00264 1.90954 A42 1.85878 -0.00009 -0.00914 0.00127 -0.00891 1.84987 A43 2.01953 -0.00477 -0.03657 -0.02370 -0.08207 1.93746 A44 2.01835 -0.00876 -0.01609 -0.01447 -0.05409 1.96425 A45 1.71409 0.01166 0.05070 0.01834 0.09127 1.80536 A46 1.36366 -0.00086 0.30367 0.04460 0.48226 1.84592 A47 2.16689 -0.01564 -0.24976 -0.04158 -0.30054 1.86634 A48 2.71665 -0.03364 -0.11862 -0.24932 -0.49668 2.21998 A49 1.73238 0.00854 0.01620 0.09761 0.09812 1.83050 A50 1.79149 0.01760 0.02641 0.08928 0.08043 1.87192 D1 -1.12499 -0.00129 -0.03990 0.00460 -0.03937 -1.16437 D2 3.02256 -0.00225 -0.09459 0.00021 -0.09088 2.93168 D3 0.90903 -0.00167 -0.09910 0.00481 -0.09228 0.81675 D4 1.43620 0.00824 0.36795 0.03188 0.37818 1.81437 D5 -0.69943 0.00727 0.31327 0.02749 0.32667 -0.37276 D6 -2.81296 0.00785 0.30876 0.03208 0.32526 -2.48770 D7 0.14186 0.00141 0.08727 -0.00484 0.08914 0.23100 D8 -2.40153 -0.00763 -0.30021 -0.03467 -0.35151 -2.75304 D9 -2.38558 -0.00739 -0.28743 -0.03591 -0.33898 -2.72456 D10 1.35422 -0.01642 -0.67491 -0.06574 -0.77963 0.57459 D11 -3.10513 -0.00086 0.01911 -0.01224 0.01345 -3.09168 D12 0.97760 -0.00105 -0.01880 -0.01433 -0.03138 0.94621 D13 -0.99146 -0.00358 -0.05519 -0.02755 -0.07971 -1.07118 D14 -0.97379 0.00082 0.05568 -0.00286 0.05417 -0.91961 D15 3.10894 0.00063 0.01777 -0.00495 0.00934 3.11828 D16 1.13988 -0.00190 -0.01862 -0.01817 -0.03899 1.10089 D17 1.12526 -0.00002 0.04643 -0.01005 0.03554 1.16080 D18 -1.07520 -0.00021 0.00852 -0.01214 -0.00929 -1.08449 D19 -3.04426 -0.00274 -0.02787 -0.02535 -0.05762 -3.10188 D20 -0.97358 0.00197 0.02579 0.01100 0.03275 -0.94084 D21 -3.12065 0.00124 0.01668 0.00804 0.02249 -3.09816 D22 1.13100 0.00134 0.03849 0.00413 0.03949 1.17050 D23 1.06867 0.00112 0.00437 0.01149 0.01804 1.08671 D24 -1.07839 0.00040 -0.00474 0.00853 0.00778 -1.07061 D25 -3.10992 0.00049 0.01707 0.00462 0.02479 -3.08514 D26 -3.09886 0.00108 0.01761 0.00755 0.02251 -3.07635 D27 1.03726 0.00035 0.00850 0.00459 0.01225 1.04952 D28 -0.99427 0.00045 0.03031 0.00068 0.02925 -0.96502 D29 0.90837 -0.00232 -0.11798 0.00177 -0.11722 0.79115 D30 -2.79943 0.00747 0.30067 0.02901 0.31057 -2.48886 D31 3.00132 -0.00269 -0.10695 -0.00205 -0.10566 2.89566 D32 -0.70649 0.00710 0.31170 0.02518 0.32213 -0.38436 D33 -1.13777 -0.00148 -0.05527 0.00191 -0.05519 -1.19295 D34 1.43762 0.00831 0.36337 0.02914 0.37260 1.81022 D35 -0.96742 0.00320 0.05323 0.01202 0.05990 -0.90751 D36 3.09316 -0.00018 -0.03561 0.00586 -0.03121 3.06195 D37 1.03692 0.00043 0.05434 0.00131 0.05461 1.09154 D38 -3.09088 0.00281 0.04172 0.01207 0.04862 -3.04227 D39 0.96970 -0.00057 -0.04712 0.00591 -0.04249 0.92720 D40 -1.08655 0.00004 0.04283 0.00137 0.04333 -1.04322 D41 1.06826 0.00236 0.01517 0.01076 0.02347 1.09173 D42 -1.15435 -0.00103 -0.07367 0.00459 -0.06763 -1.22199 D43 3.07259 -0.00042 0.01627 0.00005 0.01819 3.09078 D44 3.13258 -0.00174 -0.01740 -0.01159 -0.02516 3.10741 D45 -1.10742 -0.00125 -0.02175 -0.00644 -0.02484 -1.13225 D46 0.99000 -0.00222 -0.01718 -0.01346 -0.02695 0.96305 D47 1.05944 -0.00032 -0.00246 -0.00676 -0.01059 1.04884 D48 3.10263 0.00016 -0.00680 -0.00161 -0.01027 3.09236 D49 -1.08314 -0.00081 -0.00223 -0.00862 -0.01238 -1.09552 D50 -1.01952 -0.00027 0.00407 -0.00601 -0.00273 -1.02224 D51 1.02368 0.00021 -0.00027 -0.00087 -0.00240 1.02127 D52 3.12109 -0.00076 0.00429 -0.00788 -0.00451 3.11658 D53 0.02350 -0.00073 0.00463 0.00081 0.00730 0.03080 D54 2.19477 0.00260 0.08415 0.01346 0.10147 2.29624 D55 -1.98478 0.00292 0.05706 0.01378 0.06137 -1.92341 D56 -2.15330 -0.00259 -0.04235 -0.00752 -0.04616 -2.19946 D57 0.01797 0.00073 0.03717 0.00514 0.04801 0.06598 D58 2.12160 0.00106 0.01009 0.00546 0.00791 2.12951 D59 2.15491 0.00121 0.04966 0.01082 0.04936 2.20428 D60 -1.95700 0.00454 0.12918 0.02347 0.14353 -1.81347 D61 0.14663 0.00487 0.10209 0.02379 0.10343 0.25006 D62 1.76064 -0.00385 0.01883 -0.03317 0.00766 1.76831 D63 -2.36006 -0.00317 0.01130 -0.03239 -0.00617 -2.36623 D64 -0.28680 -0.00442 0.00234 -0.03663 -0.00478 -0.29159 D65 -1.99226 -0.00328 -0.19893 0.01006 -0.17446 -2.16672 D66 0.04242 -0.00486 -0.17902 -0.00201 -0.15794 -0.11553 D67 2.21807 -0.00350 -0.15069 -0.00164 -0.14618 2.07189 D68 0.01796 0.00013 0.01330 -0.00171 0.01398 0.03193 D69 2.14926 0.00087 0.02538 0.00267 0.02831 2.17757 D70 -2.08328 0.00070 0.00551 0.00524 0.01193 -2.07135 D71 -2.11691 -0.00046 0.00393 -0.00485 0.00033 -2.11658 D72 0.01439 0.00028 0.01600 -0.00048 0.01466 0.02906 D73 2.06503 0.00010 -0.00387 0.00210 -0.00172 2.06332 D74 2.10538 -0.00033 0.01109 -0.00415 0.00871 2.11409 D75 -2.04650 0.00040 0.02317 0.00022 0.02304 -2.02346 D76 0.00414 0.00023 0.00330 0.00280 0.00667 0.01081 D77 0.30825 0.00295 -0.09232 0.03612 -0.07608 0.23218 D78 3.02302 -0.03376 -0.39985 -0.22876 -0.42585 2.59717 D79 -1.56128 -0.01099 -0.06131 -0.08583 -0.13357 -1.69485 D80 -0.19239 0.00061 0.15939 -0.02134 0.13482 -0.05758 D81 -1.57696 -0.03226 -1.01181 -0.23815 -0.61236 -2.18933 D82 2.01969 -0.00972 -0.08366 -0.03013 -0.12386 1.89583 Item Value Threshold Converged? Maximum Force 0.033759 0.000450 NO RMS Force 0.007026 0.000300 NO Maximum Displacement 1.342449 0.001800 NO RMS Displacement 0.155305 0.001200 NO Predicted change in Energy=-8.498714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455108 -0.297369 0.098780 2 6 0 1.056698 -0.438218 0.098059 3 6 0 0.205577 2.022518 0.034424 4 6 0 -0.879342 0.976564 0.231016 5 1 0 -1.023947 -1.168257 -0.155406 6 1 0 -1.828111 1.325977 0.579266 7 6 0 1.620630 0.235679 -1.185011 8 1 0 2.713924 0.136007 -1.292069 9 6 0 1.081442 1.702338 -1.225407 10 1 0 1.812456 2.493783 -1.418236 11 1 0 -0.230745 3.029320 -0.096258 12 1 0 1.365848 -1.492779 0.203373 13 6 0 1.170079 1.880070 1.237271 14 1 0 2.013668 2.574098 1.170301 15 1 0 0.638638 2.140275 2.164031 16 6 0 1.647302 0.402681 1.278404 17 1 0 2.741069 0.344963 1.261824 18 1 0 1.334150 -0.056143 2.227242 19 8 0 1.203803 -0.297088 -2.435887 20 8 0 0.136536 1.776463 -2.304740 21 6 0 0.095667 0.584463 -3.075332 22 1 0 0.238026 0.485240 -4.228738 23 1 0 -0.888543 0.109272 -2.819250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518353 0.000000 3 C 2.412990 2.604549 0.000000 4 C 1.349209 2.401569 1.519776 0.000000 5 H 1.070810 2.219524 3.424735 2.184144 0.000000 6 H 2.179737 3.415562 2.217636 1.069359 2.721695 7 C 2.498188 1.555129 2.584993 2.967137 3.166213 8 H 3.487841 2.237988 3.407391 3.992227 4.118833 9 C 2.848383 2.516775 1.567428 2.548057 3.717241 10 H 3.903039 3.386289 2.216838 3.502536 4.801089 11 H 3.339946 3.703929 1.105037 2.177521 4.272273 12 H 2.180785 1.103976 3.705683 3.337558 2.438269 13 C 2.945952 2.585559 1.548353 2.455402 4.005695 14 H 3.935522 3.337595 2.205368 3.435677 4.998982 15 H 3.376929 3.330411 2.176381 2.719382 4.369252 16 C 2.510321 1.564972 2.499985 2.794690 3.414561 17 H 3.461330 2.191991 3.278631 3.816918 4.298107 18 H 2.791055 2.180913 3.225362 3.154512 3.531916 19 O 3.029277 2.542134 3.532628 3.615806 3.304906 20 O 3.229200 3.394842 2.353083 2.846385 3.825929 21 C 3.340055 3.469851 3.427924 3.469340 3.584903 22 H 4.452002 4.499353 4.531979 4.623778 4.573693 23 H 2.977939 3.548859 3.605699 3.171183 2.957444 6 7 8 9 10 6 H 0.000000 7 C 4.024330 0.000000 8 H 5.054503 1.103036 0.000000 9 C 3.444414 1.563152 2.263367 0.000000 10 H 4.313642 2.278207 2.527384 1.094509 0.000000 11 H 2.430902 3.523834 4.297941 2.181215 2.491806 12 H 4.276453 2.231611 2.589710 3.511562 4.326864 13 C 3.119156 2.962173 3.438426 2.470674 2.800180 14 H 4.082449 3.342182 3.535238 2.714485 2.597587 15 H 3.042928 3.975912 4.502058 3.446181 3.786219 16 C 3.663299 2.469213 2.795734 2.877216 3.416409 17 H 4.722889 2.693386 2.562570 3.283770 3.558437 18 H 3.824392 3.436670 3.785003 3.882899 4.474417 19 O 4.573618 1.422067 1.943285 2.340499 3.032331 20 O 3.518560 2.414610 3.218622 1.436419 2.027102 21 C 4.196051 2.453666 3.199439 2.375630 3.055951 22 H 5.300251 3.352335 3.856950 3.348533 3.796314 23 H 3.730022 2.997109 3.912897 2.993164 3.865764 11 12 13 14 15 11 H 0.000000 12 H 4.805025 0.000000 13 C 2.249752 3.533182 0.000000 14 H 2.617019 4.230142 1.094441 0.000000 15 H 2.579756 4.191907 1.099555 1.751116 0.000000 16 C 3.509414 2.197197 1.553097 2.204759 2.195670 17 H 4.228693 2.527616 2.196626 2.346601 2.908150 18 H 4.167449 2.482131 2.180798 2.914968 2.304773 19 O 4.312399 2.902005 4.270040 4.680190 5.236353 20 O 2.565529 4.299975 3.691177 4.029361 4.511583 21 C 3.867655 4.083895 4.629417 5.065844 5.492385 22 H 4.875396 4.982786 5.717651 6.055234 6.615673 23 H 4.046488 4.096961 4.881497 5.514953 5.593777 16 17 18 19 20 16 C 0.000000 17 H 1.095415 0.000000 18 H 1.099490 1.752809 0.000000 19 O 3.805565 4.055673 4.671169 0.000000 20 O 4.124149 4.642538 5.033049 2.335781 0.000000 21 C 4.625541 5.085905 5.482838 1.553701 1.419981 22 H 5.685199 6.035824 6.570713 2.181531 2.319338 23 H 4.827770 5.466699 5.516775 2.165642 2.023619 21 22 23 21 C 0.000000 22 H 1.166387 0.000000 23 H 1.122521 1.843141 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539052 0.482008 1.565935 2 6 0 -0.685668 1.303626 0.297533 3 6 0 -0.780356 -1.272733 -0.072717 4 6 0 -0.753209 -0.837496 1.383151 5 1 0 -0.138864 0.981535 2.424396 6 1 0 -1.031582 -1.570349 2.110450 7 6 0 0.455112 0.913835 -0.684867 8 1 0 0.454242 1.501727 -1.618178 9 6 0 0.404526 -0.636540 -0.877791 10 1 0 0.437187 -1.009110 -1.906419 11 1 0 -0.706176 -2.371706 -0.161383 12 1 0 -0.716341 2.385291 0.516218 13 6 0 -2.058806 -0.652904 -0.688163 14 1 0 -2.152824 -0.882097 -1.754199 15 1 0 -2.944986 -1.090755 -0.206507 16 6 0 -2.001242 0.878455 -0.435700 17 1 0 -2.095896 1.433059 -1.375587 18 1 0 -2.859950 1.179544 0.181426 19 8 0 1.790753 1.143060 -0.253828 20 8 0 1.565612 -1.181735 -0.231306 21 6 0 2.452611 -0.175240 0.234040 22 1 0 3.588288 -0.068663 -0.009548 23 1 0 2.352493 -0.197156 1.351872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0195165 1.1510673 1.0443503 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.5642439398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 -0.016365 0.011345 0.006237 Ang= -2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.815412390100E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9978 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 0.005343537 0.012107248 -0.005244218 2 6 0.001279033 0.005725810 -0.006036629 3 6 0.008063835 -0.001969045 0.006094229 4 6 0.009637135 -0.007182341 0.000297926 5 1 -0.005622793 -0.002697527 0.010527382 6 1 -0.007887851 -0.001365110 -0.008798722 7 6 -0.004923940 0.014006184 -0.006825234 8 1 0.004608897 0.001679306 0.006705893 9 6 -0.010971260 -0.001896216 0.011885944 10 1 0.005759792 0.000064740 -0.000738407 11 1 0.000588203 0.001614838 0.003398178 12 1 0.000806376 -0.000988602 -0.003264455 13 6 -0.002887104 -0.007104014 -0.002213721 14 1 0.002690271 0.001552821 -0.001359857 15 1 -0.000657035 0.000175397 0.002638027 16 6 -0.003218154 -0.000009285 0.000606556 17 1 0.003536883 0.000483158 -0.000395646 18 1 -0.001007180 -0.001461787 0.002277290 19 8 -0.040564545 0.014274789 -0.030554971 20 8 0.002380004 0.003436811 -0.034023917 21 6 0.015741099 -0.052164977 0.017955829 22 1 0.008341783 0.020442610 0.038150684 23 1 0.008963013 0.001275196 -0.001082161 ------------------------------------------------------------------- Cartesian Forces: Max 0.052164977 RMS 0.012549676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051072027 RMS 0.006604074 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.76D-02 DEPred=-8.50D-02 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 1.75D+00 DXNew= 2.4000D+00 5.2553D+00 Trust test= 9.13D-01 RLast= 1.75D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00465 0.00468 0.00698 0.00716 0.01289 Eigenvalues --- 0.01434 0.02099 0.02657 0.03281 0.03412 Eigenvalues --- 0.03690 0.04006 0.04422 0.04605 0.04846 Eigenvalues --- 0.04979 0.05043 0.05269 0.05826 0.07082 Eigenvalues --- 0.07507 0.07589 0.07798 0.07987 0.08301 Eigenvalues --- 0.08455 0.09189 0.09406 0.10452 0.10718 Eigenvalues --- 0.11341 0.12365 0.14708 0.15762 0.16129 Eigenvalues --- 0.16995 0.18489 0.21623 0.24473 0.25510 Eigenvalues --- 0.26842 0.27172 0.27566 0.28452 0.29591 Eigenvalues --- 0.29842 0.31415 0.31461 0.31483 0.31520 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31587 0.35928 0.36977 0.37252 0.38846 Eigenvalues --- 0.40313 0.41056 0.70603 RFO step: Lambda=-1.98878547D-02 EMin= 4.65011495D-03 Quartic linear search produced a step of 0.15942. Iteration 1 RMS(Cart)= 0.03835625 RMS(Int)= 0.00865785 Iteration 2 RMS(Cart)= 0.00448649 RMS(Int)= 0.00397578 Iteration 3 RMS(Cart)= 0.00005421 RMS(Int)= 0.00397534 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00397534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86927 -0.00230 -0.00213 0.00070 -0.00038 2.86889 R2 2.54964 -0.00947 -0.00821 0.01428 0.00817 2.55781 R3 2.02354 0.00268 -0.00511 0.01459 0.00948 2.03302 R4 2.93877 -0.00648 0.00201 -0.01434 -0.01157 2.92720 R5 2.08621 0.00086 -0.00228 0.00446 0.00219 2.08840 R6 2.95737 -0.00030 0.00317 -0.00407 -0.00156 2.95581 R7 2.87196 -0.00029 -0.00211 0.00229 0.00065 2.87261 R8 2.96201 -0.00101 0.00069 0.00227 0.00155 2.96356 R9 2.08822 0.00084 -0.00221 0.00426 0.00205 2.09027 R10 2.92596 -0.00140 0.00097 0.00233 0.00328 2.92925 R11 2.02080 0.00369 -0.00546 0.01796 0.01250 2.03329 R12 2.08444 0.00377 -0.00055 0.01161 0.01105 2.09549 R13 2.95393 -0.00726 0.00000 -0.01338 -0.01437 2.93956 R14 2.68732 0.00565 0.00280 0.02360 0.02793 2.71525 R15 2.06832 0.00402 -0.00229 0.01313 0.01084 2.07916 R16 2.71444 0.00643 -0.00068 0.02185 0.02064 2.73508 R17 2.06819 0.00314 -0.00259 0.01040 0.00782 2.07601 R18 2.07786 0.00258 -0.00165 0.00863 0.00698 2.08483 R19 2.93493 -0.00298 0.00144 -0.00562 -0.00518 2.92975 R20 2.07003 0.00351 -0.00228 0.01138 0.00910 2.07913 R21 2.07773 0.00286 -0.00164 0.00936 0.00772 2.08545 R22 2.93607 -0.05107 0.00085 -0.08787 -0.08745 2.84862 R23 2.68338 -0.00823 -0.00184 -0.00978 -0.01217 2.67121 R24 2.20415 -0.03845 -0.00988 -0.06539 -0.07527 2.12888 R25 2.12126 -0.00865 0.00494 -0.02343 -0.01849 2.10277 A1 1.98309 0.00077 0.00200 0.00305 0.00377 1.98686 A2 2.04134 0.00310 0.00226 0.02795 0.01883 2.06017 A3 2.24484 -0.00365 0.02029 -0.01802 -0.00900 2.23585 A4 1.89785 -0.00102 0.00161 0.00049 0.00244 1.90029 A5 1.94700 0.00129 0.00174 0.00435 0.00546 1.95246 A6 1.90240 -0.00048 -0.00024 -0.00493 -0.00455 1.89785 A7 1.97262 -0.00084 0.00471 -0.00849 -0.00436 1.96826 A8 1.82615 0.00215 -0.00776 0.01122 0.00367 1.82982 A9 1.91308 -0.00106 -0.00058 -0.00232 -0.00293 1.91016 A10 1.94152 -0.00369 0.00249 -0.02333 -0.02065 1.92087 A11 1.93957 0.00069 0.00017 0.00389 0.00356 1.94313 A12 1.85550 0.00051 -0.00194 0.00528 0.00386 1.85936 A13 1.88778 0.00087 0.00005 0.00618 0.00666 1.89444 A14 1.83126 0.00213 -0.00849 0.01499 0.00627 1.83753 A15 2.00606 -0.00068 0.00745 -0.00797 -0.00100 2.00507 A16 1.99620 0.00095 0.00347 -0.00185 0.00023 1.99643 A17 2.23879 -0.00363 0.01912 -0.01662 -0.00791 2.23088 A18 2.03825 0.00280 0.00118 0.02682 0.01751 2.05575 A19 1.98269 -0.00217 0.00631 -0.02416 -0.01787 1.96482 A20 1.87845 0.00127 -0.00348 0.00829 0.00387 1.88232 A21 2.04553 -0.00254 0.00447 -0.03273 -0.02978 2.01574 A22 2.00884 -0.00108 0.00400 -0.00783 -0.00335 2.00549 A23 1.74294 0.00251 -0.01727 0.04023 0.02348 1.76643 A24 1.80049 0.00223 0.00595 0.01916 0.02629 1.82678 A25 1.94297 -0.00035 0.00609 -0.00176 0.00484 1.94781 A26 1.94669 0.00221 0.00402 0.01090 0.01452 1.96121 A27 1.79858 0.00553 -0.01066 0.05333 0.04444 1.84302 A28 2.04052 -0.00289 0.00479 -0.03586 -0.03248 2.00804 A29 1.86998 -0.00610 0.00169 -0.02186 -0.02112 1.84886 A30 1.84383 0.00243 -0.00832 0.00596 -0.00421 1.83962 A31 1.95440 -0.00043 0.00308 -0.01065 -0.00751 1.94689 A32 1.90914 0.00092 0.00012 0.00630 0.00628 1.91543 A33 1.87496 -0.00041 -0.00245 0.01054 0.00819 1.88315 A34 1.84840 0.00022 -0.00151 0.00203 0.00055 1.84895 A35 1.94766 -0.00016 -0.00002 -0.00785 -0.00803 1.93963 A36 1.92975 -0.00011 0.00087 -0.00041 0.00051 1.93026 A37 1.95540 -0.00085 0.00435 -0.00754 -0.00373 1.95168 A38 1.91462 0.00045 -0.00004 0.00205 0.00209 1.91671 A39 1.89565 0.00005 -0.00174 0.00093 -0.00058 1.89506 A40 1.93535 -0.00049 -0.00103 -0.00344 -0.00445 1.93090 A41 1.90954 0.00083 -0.00042 0.00623 0.00610 1.91564 A42 1.84987 0.00008 -0.00142 0.00245 0.00094 1.85081 A43 1.93746 -0.00397 -0.01308 -0.01347 -0.03026 1.90720 A44 1.96425 -0.01103 -0.00862 -0.00553 -0.01721 1.94705 A45 1.80536 0.01864 0.01455 0.02766 0.04498 1.85034 A46 1.84592 -0.00662 0.07688 -0.02073 0.07550 1.92142 A47 1.86634 -0.00049 -0.04791 0.08135 0.03064 1.89699 A48 2.21998 -0.02411 -0.07918 -0.06961 -0.15946 2.06052 A49 1.83050 0.00430 0.01564 0.01481 0.02717 1.85766 A50 1.87192 0.01087 0.01282 -0.00425 -0.00047 1.87145 D1 -1.16437 0.00090 -0.00628 0.03242 0.02572 -1.13864 D2 2.93168 0.00183 -0.01449 0.03991 0.02572 2.95741 D3 0.81675 0.00265 -0.01471 0.04333 0.02895 0.84570 D4 1.81437 0.00177 0.06029 0.10564 0.16423 1.97860 D5 -0.37276 0.00269 0.05208 0.11313 0.16423 -0.20853 D6 -2.48770 0.00351 0.05185 0.11656 0.16745 -2.32025 D7 0.23100 -0.00312 0.01421 -0.05214 -0.03758 0.19342 D8 -2.75304 -0.00435 -0.05604 -0.12041 -0.17787 -2.93091 D9 -2.72456 -0.00496 -0.05404 -0.14140 -0.19630 -2.92085 D10 0.57459 -0.00618 -0.12429 -0.20966 -0.33659 0.23800 D11 -3.09168 -0.00178 0.00214 -0.02804 -0.02522 -3.11690 D12 0.94621 0.00026 -0.00500 -0.00611 -0.01061 0.93561 D13 -1.07118 -0.00197 -0.01271 -0.01692 -0.02880 -1.09998 D14 -0.91961 -0.00147 0.00864 -0.02802 -0.01941 -0.93902 D15 3.11828 0.00057 0.00149 -0.00609 -0.00479 3.11349 D16 1.10089 -0.00166 -0.00622 -0.01690 -0.02299 1.07790 D17 1.16080 -0.00185 0.00567 -0.02829 -0.02298 1.13783 D18 -1.08449 0.00019 -0.00148 -0.00637 -0.00836 -1.09285 D19 -3.10188 -0.00204 -0.00919 -0.01717 -0.02656 -3.12843 D20 -0.94084 -0.00036 0.00522 -0.00769 -0.00312 -0.94396 D21 -3.09816 0.00054 0.00359 0.00051 0.00368 -3.09447 D22 1.17050 0.00018 0.00630 -0.00405 0.00175 1.17224 D23 1.08671 -0.00066 0.00288 -0.00365 -0.00054 1.08617 D24 -1.07061 0.00024 0.00124 0.00456 0.00627 -1.06434 D25 -3.08514 -0.00013 0.00395 0.00000 0.00433 -3.08081 D26 -3.07635 -0.00097 0.00359 -0.00844 -0.00512 -3.08147 D27 1.04952 -0.00007 0.00195 -0.00024 0.00169 1.05120 D28 -0.96502 -0.00044 0.00466 -0.00480 -0.00025 -0.96526 D29 0.79115 0.00271 -0.01869 0.05052 0.03162 0.82277 D30 -2.48886 0.00318 0.04951 0.10667 0.15463 -2.33424 D31 2.89566 0.00177 -0.01684 0.04519 0.02851 2.92417 D32 -0.38436 0.00225 0.05135 0.10134 0.15152 -0.23283 D33 -1.19295 0.00172 -0.00880 0.04135 0.03223 -1.16073 D34 1.81022 0.00220 0.05940 0.09750 0.15524 1.96546 D35 -0.90751 -0.00108 0.00955 -0.03079 -0.02198 -0.92950 D36 3.06195 0.00130 -0.00498 0.01117 0.00617 3.06813 D37 1.09154 -0.00533 0.00871 -0.02833 -0.02004 1.07150 D38 -3.04227 -0.00018 0.00775 -0.02498 -0.01776 -3.06003 D39 0.92720 0.00220 -0.00677 0.01698 0.01039 0.93760 D40 -1.04322 -0.00444 0.00691 -0.02252 -0.01582 -1.05903 D41 1.09173 -0.00105 0.00374 -0.02735 -0.02379 1.06794 D42 -1.22199 0.00133 -0.01078 0.01461 0.00437 -1.21762 D43 3.09078 -0.00530 0.00290 -0.02489 -0.02184 3.06894 D44 3.10741 -0.00161 -0.00401 -0.00696 -0.01055 3.09686 D45 -1.13225 -0.00101 -0.00396 -0.00687 -0.01045 -1.14270 D46 0.96305 -0.00086 -0.00430 0.00241 -0.00132 0.96173 D47 1.04884 0.00134 -0.00169 0.01007 0.00823 1.05708 D48 3.09236 0.00195 -0.00164 0.01017 0.00834 3.10070 D49 -1.09552 0.00210 -0.00197 0.01944 0.01747 -1.07805 D50 -1.02224 -0.00079 -0.00043 -0.00325 -0.00373 -1.02597 D51 1.02127 -0.00019 -0.00038 -0.00316 -0.00362 1.01765 D52 3.11658 -0.00003 -0.00072 0.00612 0.00551 3.12208 D53 0.03080 0.00040 0.00116 0.01300 0.01443 0.04523 D54 2.29624 0.00058 0.01618 -0.00624 0.01026 2.30650 D55 -1.92341 -0.00263 0.00978 -0.03714 -0.02875 -1.95216 D56 -2.19946 0.00307 -0.00736 0.04450 0.03764 -2.16182 D57 0.06598 0.00326 0.00765 0.02526 0.03347 0.09945 D58 2.12951 0.00005 0.00126 -0.00564 -0.00553 2.12398 D59 2.20428 -0.00071 0.00787 -0.01043 -0.00387 2.20040 D60 -1.81347 -0.00052 0.02288 -0.02968 -0.00804 -1.82151 D61 0.25006 -0.00373 0.01649 -0.06058 -0.04705 0.20302 D62 1.76831 0.00015 0.00122 0.01435 0.01678 1.78509 D63 -2.36623 -0.00211 -0.00098 -0.00434 -0.00474 -2.37096 D64 -0.29159 -0.00163 -0.00076 0.00810 0.01000 -0.28159 D65 -2.16672 0.00675 -0.02781 0.07835 0.05297 -2.11375 D66 -0.11553 0.00637 -0.02518 0.09212 0.07001 -0.04552 D67 2.07189 0.00091 -0.02330 0.04068 0.01838 2.09027 D68 0.03193 -0.00036 0.00223 -0.00668 -0.00428 0.02765 D69 2.17757 -0.00074 0.00451 -0.01193 -0.00746 2.17012 D70 -2.07135 -0.00044 0.00190 -0.00720 -0.00525 -2.07660 D71 -2.11658 0.00055 0.00005 0.00444 0.00465 -2.11194 D72 0.02906 0.00017 0.00234 -0.00082 0.00147 0.03053 D73 2.06332 0.00048 -0.00027 0.00392 0.00368 2.06700 D74 2.11409 0.00045 0.00139 0.00711 0.00867 2.12276 D75 -2.02346 0.00006 0.00367 0.00186 0.00550 -2.01796 D76 0.01081 0.00037 0.00106 0.00659 0.00770 0.01851 D77 0.23218 0.00541 -0.01213 0.04116 0.02938 0.26155 D78 2.59717 -0.01598 -0.06789 -0.03851 -0.08831 2.50886 D79 -1.69485 -0.00689 -0.02129 -0.01665 -0.03451 -1.72936 D80 -0.05758 -0.00797 0.02149 -0.08431 -0.06627 -0.12385 D81 -2.18933 0.00052 -0.09762 -0.03001 -0.09726 -2.28659 D82 1.89583 0.00019 -0.01975 0.02091 -0.00188 1.89395 Item Value Threshold Converged? Maximum Force 0.051072 0.000450 NO RMS Force 0.006604 0.000300 NO Maximum Displacement 0.292952 0.001800 NO RMS Displacement 0.040937 0.001200 NO Predicted change in Energy=-1.778729D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451338 -0.290422 0.093839 2 6 0 1.060296 -0.430231 0.079860 3 6 0 0.207158 2.034597 0.042670 4 6 0 -0.881461 0.987398 0.213115 5 1 0 -1.042756 -1.182835 -0.012115 6 1 0 -1.879088 1.330739 0.424242 7 6 0 1.615316 0.255631 -1.193313 8 1 0 2.717454 0.167740 -1.278135 9 6 0 1.069789 1.712001 -1.226662 10 1 0 1.823755 2.487415 -1.428669 11 1 0 -0.222976 3.047146 -0.072373 12 1 0 1.376958 -1.485176 0.170061 13 6 0 1.171329 1.868309 1.244960 14 1 0 2.021268 2.561262 1.179422 15 1 0 0.646069 2.120910 2.181682 16 6 0 1.652252 0.394639 1.269705 17 1 0 2.751143 0.345028 1.247787 18 1 0 1.344222 -0.082472 2.215938 19 8 0 1.192453 -0.319894 -2.440106 20 8 0 0.152510 1.767148 -2.344855 21 6 0 0.109656 0.538547 -3.042567 22 1 0 0.213644 0.562132 -4.164067 23 1 0 -0.877937 0.080247 -2.812763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518151 0.000000 3 C 2.417012 2.608565 0.000000 4 C 1.353534 2.407873 1.520122 0.000000 5 H 1.075826 2.235554 3.452124 2.187842 0.000000 6 H 2.185360 3.443777 2.234600 1.075973 2.684756 7 C 2.495195 1.549007 2.583658 2.957604 3.244959 8 H 3.483313 2.224385 3.395772 3.980937 4.191185 9 C 2.840290 2.509232 1.568248 2.530886 3.783919 10 H 3.900059 3.372119 2.232324 3.501957 4.867674 11 H 3.349497 3.709733 1.106121 2.181208 4.309107 12 H 2.185387 1.105133 3.711262 3.349020 2.445325 13 C 2.935685 2.579356 1.550090 2.460622 3.973902 14 H 3.927387 3.328894 2.204672 3.440442 4.982596 15 H 3.373116 3.331300 2.185283 2.737418 4.310407 16 C 2.505406 1.564147 2.506666 2.808461 3.375582 17 H 3.462843 2.196371 3.283111 3.831319 4.279648 18 H 2.787577 2.182747 3.240061 3.179558 3.445676 19 O 3.020562 2.525839 3.560703 3.612438 3.411153 20 O 3.247377 3.395850 2.403079 2.867109 3.946231 21 C 3.292256 3.404673 3.430213 3.432673 3.670810 22 H 4.393042 4.439878 4.456998 4.532088 4.675698 23 H 2.961033 3.519176 3.626349 3.158934 3.076714 6 7 8 9 10 6 H 0.000000 7 C 3.997900 0.000000 8 H 5.037743 1.108885 0.000000 9 C 3.400988 1.555547 2.258803 0.000000 10 H 4.299096 2.253819 2.490432 1.100246 0.000000 11 H 2.436264 3.525391 4.288470 2.187747 2.518323 12 H 4.312288 2.223962 2.574166 3.502446 4.305467 13 C 3.204310 2.956862 3.412982 2.478640 2.820859 14 H 4.158998 3.333257 3.500458 2.723196 2.616601 15 H 3.176379 3.976090 4.480607 3.458836 3.815220 16 C 3.749861 2.467214 2.770853 2.882109 3.419115 17 H 4.805091 2.693894 2.532360 3.289144 3.551519 18 H 3.949312 3.436684 3.762568 3.891907 4.485247 19 O 4.512587 1.436848 1.978280 2.369829 3.050005 20 O 3.462043 2.398028 3.205454 1.447341 2.037459 21 C 4.074486 2.401416 3.170384 2.365663 3.056287 22 H 5.101261 3.299092 3.840992 3.268567 3.712354 23 H 3.611680 2.978202 3.910188 2.995325 3.874185 11 12 13 14 15 11 H 0.000000 12 H 4.812536 0.000000 13 C 2.251468 3.527542 0.000000 14 H 2.615283 4.219906 1.098579 0.000000 15 H 2.587259 4.193408 1.103246 1.757728 0.000000 16 C 3.514747 2.195156 1.550356 2.199677 2.196388 17 H 4.229616 2.529728 2.194586 2.334328 2.908136 18 H 4.181744 2.480779 2.185919 2.919262 2.311598 19 O 4.352764 2.864418 4.285836 4.699890 5.255186 20 O 2.635063 4.289719 3.732961 4.067358 4.567086 21 C 3.902021 4.002810 4.612842 5.056761 5.484924 22 H 4.807067 4.932487 5.646311 5.984722 6.548687 23 H 4.091601 4.053681 4.884851 5.522532 5.606369 16 17 18 19 20 16 C 0.000000 17 H 1.100229 0.000000 18 H 1.103574 1.760540 0.000000 19 O 3.805872 4.058594 4.664563 0.000000 20 O 4.147053 4.656436 5.063804 2.333731 0.000000 21 C 4.582140 5.042028 5.437068 1.507426 1.413542 22 H 5.623480 5.981154 6.511389 2.169811 2.182965 23 H 4.813236 5.452375 5.500209 2.141378 2.031353 21 22 23 21 C 0.000000 22 H 1.126557 0.000000 23 H 1.112739 1.802716 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533629 0.484323 1.558291 2 6 0 -0.668913 1.298185 0.283886 3 6 0 -0.798231 -1.283170 -0.068947 4 6 0 -0.738959 -0.842225 1.384609 5 1 0 -0.271217 1.002542 2.463824 6 1 0 -0.875602 -1.593508 2.142645 7 6 0 0.457640 0.885884 -0.696067 8 1 0 0.431307 1.463493 -1.642271 9 6 0 0.396965 -0.658764 -0.869587 10 1 0 0.433655 -1.012419 -1.910799 11 1 0 -0.744100 -2.384377 -0.157924 12 1 0 -0.681747 2.384151 0.488417 13 6 0 -2.073791 -0.641974 -0.672764 14 1 0 -2.173759 -0.872497 -1.742222 15 1 0 -2.969389 -1.064843 -0.186721 16 6 0 -1.995797 0.888166 -0.435710 17 1 0 -2.087978 1.433061 -1.387075 18 1 0 -2.847801 1.213302 0.185782 19 8 0 1.796350 1.149038 -0.245358 20 8 0 1.595965 -1.176074 -0.245418 21 6 0 2.419198 -0.134816 0.240555 22 1 0 3.514135 -0.157890 -0.023474 23 1 0 2.347080 -0.168386 1.350446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0206084 1.1529856 1.0457061 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.7000227723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001825 -0.001053 -0.000065 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100522809395 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9973 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 0.000823116 0.015547327 0.004909528 2 6 -0.000928880 0.002677679 -0.001762547 3 6 0.005363125 -0.004185773 0.001369891 4 6 0.007669510 -0.012257814 -0.007049002 5 1 -0.002073761 0.001062806 0.004805546 6 1 -0.001667336 -0.002194460 -0.004501429 7 6 -0.000085297 0.005504791 -0.006332009 8 1 0.000734204 0.001416090 0.003382281 9 6 -0.010480143 0.000224124 0.004252875 10 1 0.001669604 0.000448337 0.000190006 11 1 0.001355091 0.000771278 0.003340707 12 1 0.000209888 -0.000942644 -0.003269019 13 6 -0.002275856 -0.004346236 -0.002342410 14 1 0.001031676 0.000919145 -0.000945487 15 1 -0.000245629 -0.000214842 0.000390914 16 6 -0.001809850 -0.000924394 0.001935725 17 1 0.001198114 0.000107821 -0.000193920 18 1 -0.000352908 -0.000281813 0.000515008 19 8 -0.027910343 0.016055262 -0.017572736 20 8 0.006598877 0.009580134 -0.013536326 21 6 0.004130123 -0.035643305 0.009633523 22 1 0.011681024 0.008666324 0.020047002 23 1 0.005365651 -0.001989839 0.002731880 ------------------------------------------------------------------- Cartesian Forces: Max 0.035643305 RMS 0.008184521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036914223 RMS 0.004405079 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.90D-02 DEPred=-1.78D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-01 DXNew= 4.0363D+00 2.0098D+00 Trust test= 1.07D+00 RLast= 6.70D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.00462 0.00708 0.00854 0.01288 Eigenvalues --- 0.01615 0.02086 0.02670 0.03246 0.03589 Eigenvalues --- 0.03852 0.04204 0.04396 0.04609 0.04833 Eigenvalues --- 0.04981 0.05030 0.05285 0.05955 0.06842 Eigenvalues --- 0.07525 0.07644 0.07799 0.08041 0.08264 Eigenvalues --- 0.08497 0.08950 0.09303 0.10222 0.10619 Eigenvalues --- 0.11420 0.12318 0.14612 0.15581 0.15995 Eigenvalues --- 0.16735 0.18459 0.21798 0.24555 0.25406 Eigenvalues --- 0.26864 0.27163 0.27531 0.28439 0.29564 Eigenvalues --- 0.29848 0.30696 0.31460 0.31464 0.31522 Eigenvalues --- 0.31579 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31600 0.35133 0.36844 0.37227 0.37496 Eigenvalues --- 0.39870 0.41488 0.48669 RFO step: Lambda=-8.92364129D-03 EMin= 4.32657879D-03 Quartic linear search produced a step of 0.89973. Iteration 1 RMS(Cart)= 0.05777112 RMS(Int)= 0.00882052 Iteration 2 RMS(Cart)= 0.00591764 RMS(Int)= 0.00139298 Iteration 3 RMS(Cart)= 0.00009811 RMS(Int)= 0.00138972 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00138972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86889 -0.00302 -0.00034 -0.00844 -0.00814 2.86075 R2 2.55781 -0.01586 0.00735 -0.05031 -0.04204 2.51577 R3 2.03302 -0.00021 0.00853 -0.00157 0.00696 2.03998 R4 2.92720 -0.00316 -0.01041 0.00829 -0.00295 2.92425 R5 2.08840 0.00069 0.00197 0.00372 0.00569 2.09409 R6 2.95581 -0.00113 -0.00140 -0.00910 -0.01015 2.94566 R7 2.87261 -0.00158 0.00059 -0.00851 -0.00769 2.86492 R8 2.96356 -0.00432 0.00139 -0.02734 -0.02547 2.93808 R9 2.09027 -0.00017 0.00184 -0.00119 0.00066 2.09092 R10 2.92925 -0.00259 0.00295 -0.00368 -0.00136 2.92789 R11 2.03329 -0.00004 0.01124 -0.00227 0.00897 2.04227 R12 2.09549 0.00036 0.00995 -0.00577 0.00418 2.09967 R13 2.93956 -0.00405 -0.01293 -0.00235 -0.01707 2.92249 R14 2.71525 -0.00093 0.02513 -0.00959 0.01533 2.73058 R15 2.07916 0.00143 0.00975 0.00063 0.01038 2.08955 R16 2.73508 -0.00031 0.01857 -0.00760 0.01039 2.74546 R17 2.07601 0.00143 0.00703 0.00246 0.00950 2.08551 R18 2.08483 0.00040 0.00628 -0.00247 0.00380 2.08864 R19 2.92975 -0.00251 -0.00466 -0.00205 -0.00712 2.92262 R20 2.07913 0.00120 0.00819 0.00019 0.00838 2.08751 R21 2.08545 0.00066 0.00694 -0.00163 0.00531 2.09076 R22 2.84862 -0.03691 -0.07868 -0.05615 -0.13340 2.71522 R23 2.67121 0.00313 -0.01095 0.03488 0.02458 2.69579 R24 2.12888 -0.01870 -0.06772 0.00503 -0.06269 2.06619 R25 2.10277 -0.00338 -0.01663 -0.00216 -0.01879 2.08398 A1 1.98686 0.00177 0.00340 0.01578 0.01514 2.00200 A2 2.06017 0.00171 0.01694 0.01045 0.02315 2.08332 A3 2.23585 -0.00350 -0.00810 -0.02748 -0.03930 2.19655 A4 1.90029 -0.00147 0.00219 0.00195 0.00365 1.90394 A5 1.95246 0.00143 0.00491 0.00068 0.00600 1.95846 A6 1.89785 -0.00094 -0.00409 -0.01866 -0.02283 1.87502 A7 1.96826 -0.00056 -0.00392 -0.00922 -0.01292 1.95535 A8 1.82982 0.00203 0.00330 0.00809 0.01175 1.84157 A9 1.91016 -0.00050 -0.00263 0.01700 0.01404 1.92419 A10 1.92087 -0.00239 -0.01858 -0.01513 -0.03411 1.88676 A11 1.94313 0.00139 0.00320 0.00965 0.01346 1.95659 A12 1.85936 -0.00045 0.00347 0.00906 0.01244 1.87180 A13 1.89444 -0.00020 0.00600 0.00554 0.01137 1.90581 A14 1.83753 0.00270 0.00564 0.01218 0.01828 1.85580 A15 2.00507 -0.00113 -0.00090 -0.02189 -0.02285 1.98222 A16 1.99643 0.00197 0.00021 0.01199 0.00829 2.00472 A17 2.23088 -0.00351 -0.00712 -0.02476 -0.03477 2.19610 A18 2.05575 0.00152 0.01575 0.01225 0.02458 2.08033 A19 1.96482 -0.00083 -0.01608 -0.00070 -0.01634 1.94848 A20 1.88232 0.00052 0.00348 0.01747 0.02057 1.90289 A21 2.01574 -0.00167 -0.02680 -0.02116 -0.04820 1.96754 A22 2.00549 -0.00040 -0.00301 -0.00354 -0.00650 1.99899 A23 1.76643 0.00169 0.02113 0.01525 0.03655 1.80298 A24 1.82678 0.00074 0.02365 -0.01007 0.01300 1.83978 A25 1.94781 -0.00128 0.00436 -0.01881 -0.01517 1.93264 A26 1.96121 0.00144 0.01306 0.00350 0.01524 1.97646 A27 1.84302 0.00330 0.03998 0.02101 0.06356 1.90658 A28 2.00804 -0.00078 -0.02923 0.00598 -0.02152 1.98652 A29 1.84886 -0.00292 -0.01900 0.00111 -0.02108 1.82779 A30 1.83962 0.00046 -0.00379 -0.01056 -0.01682 1.82280 A31 1.94689 -0.00087 -0.00676 -0.01156 -0.01768 1.92922 A32 1.91543 0.00043 0.00565 -0.00627 -0.00057 1.91486 A33 1.88315 0.00023 0.00737 0.01758 0.02364 1.90679 A34 1.84895 0.00030 0.00049 0.00129 0.00154 1.85048 A35 1.93963 0.00064 -0.00722 0.00189 -0.00468 1.93495 A36 1.93026 -0.00075 0.00046 -0.00373 -0.00318 1.92708 A37 1.95168 -0.00202 -0.00335 -0.02025 -0.02381 1.92787 A38 1.91671 0.00088 0.00188 0.00533 0.00695 1.92366 A39 1.89506 0.00033 -0.00053 0.00422 0.00403 1.89910 A40 1.93090 0.00036 -0.00401 0.00508 0.00176 1.93266 A41 1.91564 0.00076 0.00549 0.00538 0.01026 1.92590 A42 1.85081 -0.00021 0.00085 0.00147 0.00224 1.85305 A43 1.90720 0.00021 -0.02723 0.02694 -0.00264 1.90456 A44 1.94705 -0.00853 -0.01548 -0.00416 -0.02303 1.92402 A45 1.85034 0.01003 0.04047 -0.01626 0.02116 1.87150 A46 1.92142 -0.00806 0.06793 -0.09066 -0.02407 1.89735 A47 1.89699 -0.00267 0.02757 0.01788 0.04317 1.94016 A48 2.06052 -0.01231 -0.14347 0.03911 -0.10567 1.95485 A49 1.85766 0.00369 0.02444 0.01743 0.03886 1.89652 A50 1.87145 0.00983 -0.00043 0.03568 0.03238 1.90383 D1 -1.13864 0.00171 0.02314 0.08927 0.11255 -1.02609 D2 2.95741 0.00250 0.02314 0.09923 0.12228 3.07969 D3 0.84570 0.00285 0.02605 0.09007 0.11632 0.96202 D4 1.97860 0.00101 0.14776 0.03846 0.18878 2.16738 D5 -0.20853 0.00180 0.14776 0.04842 0.19851 -0.01002 D6 -2.32025 0.00215 0.15066 0.03926 0.19255 -2.12770 D7 0.19342 -0.00266 -0.03381 -0.10722 -0.14201 0.05141 D8 -2.93091 -0.00182 -0.16003 -0.06985 -0.22862 3.12366 D9 -2.92085 -0.00197 -0.17662 -0.05097 -0.22511 3.13722 D10 0.23800 -0.00113 -0.30284 -0.01360 -0.31172 -0.07372 D11 -3.11690 -0.00175 -0.02269 -0.00587 -0.02897 3.13731 D12 0.93561 -0.00103 -0.00954 -0.01429 -0.02433 0.91128 D13 -1.09998 -0.00131 -0.02591 -0.00107 -0.02549 -1.12547 D14 -0.93902 -0.00139 -0.01746 -0.01007 -0.02763 -0.96665 D15 3.11349 -0.00067 -0.00431 -0.01849 -0.02298 3.09051 D16 1.07790 -0.00095 -0.02068 -0.00527 -0.02415 1.05376 D17 1.13783 -0.00103 -0.02067 0.01062 -0.01030 1.12753 D18 -1.09285 -0.00030 -0.00752 0.00220 -0.00565 -1.09850 D19 -3.12843 -0.00058 -0.02389 0.01542 -0.00682 -3.13525 D20 -0.94396 0.00047 -0.00281 -0.01028 -0.01193 -0.95589 D21 -3.09447 0.00077 0.00331 -0.00657 -0.00271 -3.09718 D22 1.17224 0.00035 0.00157 -0.01359 -0.01152 1.16072 D23 1.08617 -0.00063 -0.00048 -0.01256 -0.01248 1.07369 D24 -1.06434 -0.00033 0.00564 -0.00885 -0.00326 -1.06760 D25 -3.08081 -0.00075 0.00390 -0.01587 -0.01207 -3.09288 D26 -3.08147 -0.00039 -0.00461 -0.00993 -0.01345 -3.09492 D27 1.05120 -0.00008 0.00152 -0.00622 -0.00423 1.04697 D28 -0.96526 -0.00051 -0.00022 -0.01324 -0.01305 -0.97831 D29 0.82277 0.00341 0.02845 0.09693 0.12463 0.94740 D30 -2.33424 0.00260 0.13912 0.06317 0.20445 -2.12979 D31 2.92417 0.00247 0.02565 0.10009 0.12470 3.04887 D32 -0.23283 0.00167 0.13633 0.06633 0.20452 -0.02832 D33 -1.16073 0.00164 0.02900 0.08521 0.11354 -1.04719 D34 1.96546 0.00084 0.13967 0.05145 0.19335 2.15881 D35 -0.92950 -0.00019 -0.01978 -0.01411 -0.03225 -0.96175 D36 3.06813 0.00076 0.00555 -0.00882 -0.00228 3.06584 D37 1.07150 -0.00241 -0.01803 -0.01015 -0.02906 1.04243 D38 -3.06003 -0.00029 -0.01598 -0.02012 -0.03466 -3.09469 D39 0.93760 0.00066 0.00935 -0.01483 -0.00470 0.93290 D40 -1.05903 -0.00251 -0.01423 -0.01616 -0.03148 -1.09051 D41 1.06794 -0.00041 -0.02140 -0.00423 -0.02455 1.04339 D42 -1.21762 0.00054 0.00393 0.00106 0.00541 -1.21220 D43 3.06894 -0.00263 -0.01965 -0.00027 -0.02137 3.04757 D44 3.09686 -0.00108 -0.00949 -0.00558 -0.01548 3.08138 D45 -1.14270 -0.00096 -0.00940 -0.01491 -0.02448 -1.16718 D46 0.96173 -0.00148 -0.00119 -0.01243 -0.01409 0.94765 D47 1.05708 0.00057 0.00741 0.00177 0.00903 1.06611 D48 3.10070 0.00069 0.00750 -0.00756 0.00003 3.10073 D49 -1.07805 0.00017 0.01572 -0.00509 0.01042 -1.06763 D50 -1.02597 -0.00038 -0.00335 -0.00090 -0.00419 -1.03017 D51 1.01765 -0.00026 -0.00326 -0.01023 -0.01320 1.00445 D52 3.12208 -0.00078 0.00495 -0.00775 -0.00280 3.11928 D53 0.04523 0.00008 0.01298 -0.00999 0.00336 0.04859 D54 2.30650 0.00024 0.00923 -0.01719 -0.00771 2.29879 D55 -1.95216 -0.00154 -0.02586 -0.02619 -0.05229 -2.00445 D56 -2.16182 0.00106 0.03387 -0.02066 0.01325 -2.14857 D57 0.09945 0.00122 0.03012 -0.02786 0.00218 0.10163 D58 2.12398 -0.00056 -0.00498 -0.03686 -0.04240 2.08158 D59 2.20040 -0.00120 -0.00349 -0.03128 -0.03526 2.16515 D60 -1.82151 -0.00105 -0.00723 -0.03848 -0.04633 -1.86784 D61 0.20302 -0.00283 -0.04233 -0.04749 -0.09091 0.11211 D62 1.78509 -0.00100 0.01510 0.00273 0.01709 1.80218 D63 -2.37096 -0.00176 -0.00426 0.00109 -0.00416 -2.37512 D64 -0.28159 -0.00122 0.00900 -0.00028 0.00986 -0.27173 D65 -2.11375 0.00532 0.04766 0.08409 0.13021 -1.98354 D66 -0.04552 0.00406 0.06299 0.07314 0.13273 0.08721 D67 2.09027 0.00191 0.01654 0.07521 0.09001 2.18028 D68 0.02765 -0.00055 -0.00385 -0.00804 -0.01163 0.01602 D69 2.17012 -0.00058 -0.00671 -0.01180 -0.01807 2.15205 D70 -2.07660 -0.00016 -0.00472 -0.00376 -0.00801 -2.08461 D71 -2.11194 -0.00003 0.00418 -0.00654 -0.00234 -2.11427 D72 0.03053 -0.00005 0.00132 -0.01031 -0.00877 0.02175 D73 2.06700 0.00036 0.00331 -0.00226 0.00129 2.06828 D74 2.12276 -0.00032 0.00780 -0.00697 0.00065 2.12341 D75 -2.01796 -0.00035 0.00495 -0.01074 -0.00579 -2.02375 D76 0.01851 0.00007 0.00693 -0.00270 0.00427 0.02278 D77 0.26155 0.00414 0.02643 0.04232 0.07027 0.33182 D78 2.50886 -0.00962 -0.07946 0.01998 -0.06032 2.44853 D79 -1.72936 -0.00389 -0.03105 0.02200 -0.00948 -1.73885 D80 -0.12385 -0.00559 -0.05963 -0.07058 -0.13292 -0.25677 D81 -2.28659 0.00545 -0.08751 0.03642 -0.05028 -2.33686 D82 1.89395 -0.00227 -0.00170 -0.04975 -0.05205 1.84190 Item Value Threshold Converged? Maximum Force 0.036914 0.000450 NO RMS Force 0.004405 0.000300 NO Maximum Displacement 0.489289 0.001800 NO RMS Displacement 0.060786 0.001200 NO Predicted change in Energy=-1.190017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433641 -0.270252 0.114689 2 6 0 1.072025 -0.417600 0.060041 3 6 0 0.217293 2.040346 0.041985 4 6 0 -0.869028 0.987540 0.141578 5 1 0 -1.050123 -1.154206 0.177268 6 1 0 -1.903803 1.298404 0.165321 7 6 0 1.605028 0.298672 -1.203863 8 1 0 2.710471 0.220277 -1.283767 9 6 0 1.060271 1.745816 -1.230785 10 1 0 1.834026 2.510631 -1.428330 11 1 0 -0.199168 3.063181 -0.026150 12 1 0 1.390984 -1.477994 0.102582 13 6 0 1.166260 1.836906 1.249722 14 1 0 2.015902 2.539243 1.197082 15 1 0 0.631995 2.074095 2.187752 16 6 0 1.662607 0.372234 1.267170 17 1 0 2.766368 0.333083 1.245744 18 1 0 1.354699 -0.127130 2.205207 19 8 0 1.139138 -0.309868 -2.428828 20 8 0 0.197067 1.793779 -2.398395 21 6 0 0.090716 0.498679 -2.986996 22 1 0 0.213125 0.530956 -4.073025 23 1 0 -0.902494 0.083067 -2.748343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513845 0.000000 3 C 2.401638 2.602381 0.000000 4 C 1.331288 2.397656 1.516051 0.000000 5 H 1.079510 2.249410 3.439449 2.149686 0.000000 6 H 2.150494 3.436758 2.250498 1.080722 2.596962 7 C 2.493677 1.547446 2.551739 2.899259 3.326891 8 H 3.475880 2.212965 3.359495 3.928501 4.262147 9 C 2.847210 2.519273 1.554768 2.486072 3.853116 10 H 3.905961 3.372006 2.235356 3.477199 4.932270 11 H 3.344636 3.706642 1.106470 2.187494 4.307187 12 H 2.188160 1.108143 3.709439 3.344852 2.463620 13 C 2.878905 2.550885 1.549372 2.468157 3.874178 14 H 3.881379 3.305554 2.195027 3.441612 4.907352 15 H 3.305924 3.305953 2.185734 2.760526 4.158545 16 C 2.476945 1.558776 2.524403 2.838087 3.298001 17 H 3.447224 2.200049 3.295689 3.855334 4.233116 18 H 2.754798 2.183121 3.266677 3.232031 3.309168 19 O 2.990767 2.492103 3.532452 3.510411 3.506781 20 O 3.312644 3.420476 2.452888 2.870199 4.108545 21 C 3.238311 3.329710 3.401100 3.308787 3.747815 22 H 4.312446 4.326627 4.383102 4.375203 4.743476 23 H 2.922603 3.469353 3.587589 3.028339 3.179912 6 7 8 9 10 6 H 0.000000 7 C 3.896925 0.000000 8 H 4.955174 1.111097 0.000000 9 C 3.306815 1.546516 2.247941 0.000000 10 H 4.240352 2.235081 2.456578 1.105741 0.000000 11 H 2.461073 3.504946 4.257899 2.184670 2.530869 12 H 4.309054 2.215661 2.558737 3.504310 4.295242 13 C 3.300181 2.928951 3.378852 2.484441 2.841087 14 H 4.238904 3.309609 3.466214 2.727141 2.631860 15 H 3.334996 3.949933 4.450634 3.460864 3.835556 16 C 3.845926 2.472797 2.761953 2.913643 3.444974 17 H 4.889750 2.711174 2.532641 3.322616 3.572345 18 H 4.100137 3.444667 3.759222 3.924367 4.515543 19 O 4.309947 1.444962 2.015269 2.380622 3.072308 20 O 3.351372 2.375838 3.167887 1.452837 2.033357 21 C 3.815072 2.347916 3.137135 2.362131 3.084885 22 H 4.799369 3.197412 3.756757 3.204975 3.679788 23 H 3.311964 2.952892 3.900940 2.986664 3.888964 11 12 13 14 15 11 H 0.000000 12 H 4.813256 0.000000 13 C 2.235172 3.514966 0.000000 14 H 2.584056 4.210302 1.103604 0.000000 15 H 2.563296 4.188238 1.105259 1.764366 0.000000 16 C 3.518534 2.203040 1.546586 2.196739 2.192251 17 H 4.226767 2.545289 2.195870 2.330818 2.911022 18 H 4.191843 2.499436 2.192236 2.926270 2.316895 19 O 4.352171 2.799283 4.259237 4.693972 5.220468 20 O 2.719547 4.287753 3.774911 4.097723 4.615245 21 C 3.927762 3.891456 4.571370 5.037535 5.436262 22 H 4.791592 4.781101 5.562877 5.920916 6.461738 23 H 4.097083 3.978031 4.831171 5.487825 5.539304 16 17 18 19 20 16 C 0.000000 17 H 1.104663 0.000000 18 H 1.106384 1.767816 0.000000 19 O 3.794691 4.069858 4.642644 0.000000 20 O 4.195827 4.691981 5.120855 2.305158 0.000000 21 C 4.537043 5.010252 5.380360 1.436833 1.426550 22 H 5.535690 5.903177 6.415019 2.065882 2.097466 23 H 4.773647 5.429161 5.447639 2.103509 2.063500 21 22 23 21 C 0.000000 22 H 1.093382 0.000000 23 H 1.102795 1.788853 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563519 0.540697 1.519144 2 6 0 -0.680813 1.293559 0.211028 3 6 0 -0.778748 -1.297443 -0.011472 4 6 0 -0.649589 -0.783219 1.408847 5 1 0 -0.470507 1.093591 2.441639 6 1 0 -0.574131 -1.491926 2.221250 7 6 0 0.438837 0.821036 -0.746936 8 1 0 0.389369 1.345399 -1.725267 9 6 0 0.402368 -0.722071 -0.842864 10 1 0 0.434171 -1.105932 -1.879350 11 1 0 -0.752136 -2.402605 -0.058192 12 1 0 -0.666809 2.391940 0.357130 13 6 0 -2.070521 -0.683036 -0.606772 14 1 0 -2.185637 -0.974160 -1.665042 15 1 0 -2.953472 -1.089555 -0.080712 16 6 0 -2.017182 0.855785 -0.461472 17 1 0 -2.127765 1.345566 -1.445426 18 1 0 -2.861795 1.213253 0.157342 19 8 0 1.761288 1.144538 -0.262803 20 8 0 1.657919 -1.158292 -0.256316 21 6 0 2.368925 -0.041361 0.274700 22 1 0 3.424455 -0.054600 -0.010195 23 1 0 2.292055 -0.064618 1.374566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0415347 1.1639472 1.0564295 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9125837002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 0.021928 -0.002622 -0.009574 Ang= 2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111509445438 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9970 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 0.003616448 -0.012316801 0.005361111 2 6 0.000560955 -0.002173343 0.003832229 3 6 -0.000527996 -0.000454587 -0.002404724 4 6 -0.006501480 0.012177828 -0.005338679 5 1 0.000893588 -0.000606950 -0.001389116 6 1 0.000906611 0.000905892 0.001486542 7 6 0.004723220 -0.004480854 -0.001145901 8 1 -0.001389410 0.000254568 -0.000204473 9 6 -0.003664511 0.002208921 -0.005292789 10 1 -0.000925444 0.000852014 0.000995534 11 1 0.000349872 0.000562192 0.002688307 12 1 -0.000188961 0.000371142 -0.002543557 13 6 0.000622097 0.000088746 0.000137837 14 1 -0.000258596 -0.000210882 -0.000038860 15 1 -0.000063569 -0.000185055 -0.000602406 16 6 0.000691123 -0.000944654 0.001580660 17 1 -0.001015658 -0.000017333 0.000077244 18 1 0.000287641 0.000777031 -0.000613612 19 8 -0.000578909 0.000020752 0.000428175 20 8 0.003829437 0.009079844 -0.002255500 21 6 -0.009725072 -0.009706317 0.000883469 22 1 0.007319101 0.005404350 -0.001153507 23 1 0.001039513 -0.001606505 0.005512013 ------------------------------------------------------------------- Cartesian Forces: Max 0.012316801 RMS 0.003752889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012810649 RMS 0.001744110 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.10D-02 DEPred=-1.19D-02 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-01 DXNew= 4.0363D+00 2.5195D+00 Trust test= 9.23D-01 RLast= 8.40D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00436 0.00460 0.00705 0.01003 0.01322 Eigenvalues --- 0.01646 0.02085 0.02687 0.03123 0.03589 Eigenvalues --- 0.03849 0.04222 0.04386 0.04580 0.04847 Eigenvalues --- 0.05034 0.05039 0.05282 0.06048 0.06804 Eigenvalues --- 0.07575 0.07758 0.07871 0.08048 0.08131 Eigenvalues --- 0.08574 0.08772 0.09200 0.09882 0.10638 Eigenvalues --- 0.10976 0.12247 0.14417 0.15867 0.15968 Eigenvalues --- 0.16784 0.18542 0.21868 0.24866 0.25520 Eigenvalues --- 0.27008 0.27116 0.27521 0.28420 0.29431 Eigenvalues --- 0.29847 0.31012 0.31462 0.31472 0.31537 Eigenvalues --- 0.31579 0.31582 0.31582 0.31582 0.31586 Eigenvalues --- 0.31614 0.34624 0.37063 0.37209 0.37587 Eigenvalues --- 0.41056 0.42200 0.47749 RFO step: Lambda=-3.15839646D-03 EMin= 4.36285542D-03 Quartic linear search produced a step of 0.07447. Iteration 1 RMS(Cart)= 0.02297323 RMS(Int)= 0.00056576 Iteration 2 RMS(Cart)= 0.00064098 RMS(Int)= 0.00022205 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00022205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86075 0.00005 -0.00061 0.00213 0.00147 2.86222 R2 2.51577 0.01281 -0.00313 0.04640 0.04325 2.55902 R3 2.03998 -0.00009 0.00052 -0.00029 0.00023 2.04021 R4 2.92425 0.00159 -0.00022 0.01114 0.01087 2.93512 R5 2.09409 -0.00051 0.00042 -0.00171 -0.00128 2.09280 R6 2.94566 0.00058 -0.00076 -0.00044 -0.00122 2.94444 R7 2.86492 -0.00003 -0.00057 0.00179 0.00126 2.86618 R8 2.93808 0.00117 -0.00190 -0.00046 -0.00235 2.93574 R9 2.09092 0.00022 0.00005 0.00035 0.00040 2.09133 R10 2.92789 0.00088 -0.00010 0.00653 0.00650 2.93439 R11 2.04227 -0.00057 0.00067 -0.00161 -0.00094 2.04133 R12 2.09967 -0.00139 0.00031 -0.00438 -0.00406 2.09560 R13 2.92249 0.00592 -0.00127 0.01961 0.01806 2.94055 R14 2.73058 -0.00228 0.00114 -0.00154 -0.00037 2.73021 R15 2.08955 -0.00024 0.00077 -0.00045 0.00032 2.08987 R16 2.74546 -0.00193 0.00077 -0.00389 -0.00329 2.74217 R17 2.08551 -0.00033 0.00071 -0.00107 -0.00037 2.08514 R18 2.08864 -0.00052 0.00028 -0.00189 -0.00161 2.08703 R19 2.92262 0.00137 -0.00053 0.00323 0.00276 2.92539 R20 2.08751 -0.00102 0.00062 -0.00331 -0.00269 2.08482 R21 2.09076 -0.00095 0.00040 -0.00318 -0.00278 2.08798 R22 2.71522 -0.00071 -0.00993 -0.00800 -0.01760 2.69762 R23 2.69579 0.00472 0.00183 0.01382 0.01573 2.71151 R24 2.06619 0.00212 -0.00467 0.00360 -0.00107 2.06512 R25 2.08398 0.00086 -0.00140 0.00238 0.00098 2.08496 A1 2.00200 -0.00087 0.00113 -0.00155 -0.00123 2.00077 A2 2.08332 -0.00074 0.00172 -0.00535 -0.00345 2.07987 A3 2.19655 0.00165 -0.00293 0.00828 0.00555 2.20209 A4 1.90394 0.00028 0.00027 0.00226 0.00254 1.90648 A5 1.95846 -0.00048 0.00045 0.00017 0.00074 1.95921 A6 1.87502 0.00022 -0.00170 -0.00651 -0.00845 1.86657 A7 1.95535 -0.00041 -0.00096 -0.01436 -0.01536 1.93998 A8 1.84157 -0.00081 0.00087 -0.00020 0.00072 1.84228 A9 1.92419 0.00121 0.00105 0.01886 0.02001 1.94420 A10 1.88676 0.00106 -0.00254 -0.00016 -0.00292 1.88384 A11 1.95659 -0.00041 0.00100 0.00282 0.00388 1.96047 A12 1.87180 -0.00030 0.00093 0.00334 0.00428 1.87609 A13 1.90581 0.00054 0.00085 0.01646 0.01730 1.92311 A14 1.85580 -0.00055 0.00136 -0.00321 -0.00176 1.85404 A15 1.98222 -0.00029 -0.00170 -0.01911 -0.02079 1.96143 A16 2.00472 -0.00120 0.00062 -0.00360 -0.00388 2.00084 A17 2.19610 0.00182 -0.00259 0.00993 0.00731 2.20341 A18 2.08033 -0.00054 0.00183 -0.00349 -0.00171 2.07862 A19 1.94848 -0.00030 -0.00122 0.00364 0.00224 1.95072 A20 1.90289 0.00112 0.00153 0.01241 0.01391 1.91680 A21 1.96754 -0.00026 -0.00359 -0.01032 -0.01381 1.95373 A22 1.99899 -0.00056 -0.00048 0.00221 0.00175 2.00074 A23 1.80298 0.00045 0.00272 -0.00201 0.00093 1.80391 A24 1.83978 -0.00053 0.00097 -0.00817 -0.00746 1.83232 A25 1.93264 -0.00092 -0.00113 -0.00919 -0.01055 1.92209 A26 1.97646 -0.00001 0.00114 -0.00462 -0.00355 1.97291 A27 1.90658 -0.00017 0.00473 0.00859 0.01386 1.92045 A28 1.98652 -0.00005 -0.00160 0.00689 0.00558 1.99210 A29 1.82779 0.00175 -0.00157 0.01146 0.00937 1.83716 A30 1.82280 -0.00041 -0.00125 -0.01137 -0.01276 1.81004 A31 1.92922 -0.00071 -0.00132 -0.00352 -0.00485 1.92437 A32 1.91486 -0.00057 -0.00004 -0.00545 -0.00544 1.90942 A33 1.90679 0.00180 0.00176 0.01436 0.01601 1.92280 A34 1.85048 0.00038 0.00011 -0.00151 -0.00145 1.84903 A35 1.93495 -0.00056 -0.00035 -0.00224 -0.00241 1.93254 A36 1.92708 -0.00042 -0.00024 -0.00237 -0.00270 1.92438 A37 1.92787 0.00021 -0.00177 -0.00498 -0.00696 1.92091 A38 1.92366 0.00010 0.00052 0.00241 0.00301 1.92667 A39 1.89910 0.00001 0.00030 0.00310 0.00344 1.90254 A40 1.93266 -0.00054 0.00013 0.00030 0.00061 1.93327 A41 1.92590 0.00022 0.00076 0.00024 0.00096 1.92687 A42 1.85305 0.00001 0.00017 -0.00081 -0.00069 1.85236 A43 1.90456 -0.00086 -0.00020 -0.00029 -0.00109 1.90347 A44 1.92402 -0.00391 -0.00172 -0.02064 -0.02334 1.90068 A45 1.87150 0.00297 0.00158 0.00989 0.01093 1.88243 A46 1.89735 -0.00228 -0.00179 0.02147 0.01943 1.91677 A47 1.94016 -0.00266 0.00322 -0.02226 -0.01903 1.92113 A48 1.95485 -0.00603 -0.00787 -0.06402 -0.07186 1.88299 A49 1.89652 0.00076 0.00289 0.00195 0.00500 1.90153 A50 1.90383 0.00701 0.00241 0.05082 0.05322 1.95705 D1 -1.02609 0.00083 0.00838 0.04237 0.05082 -0.97527 D2 3.07969 0.00149 0.00911 0.05910 0.06821 -3.13529 D3 0.96202 0.00014 0.00866 0.03990 0.04854 1.01055 D4 2.16738 0.00001 0.01406 0.01479 0.02905 2.19643 D5 -0.01002 0.00067 0.01478 0.03151 0.04644 0.03642 D6 -2.12770 -0.00068 0.01434 0.01231 0.02677 -2.10093 D7 0.05141 -0.00038 -0.01058 -0.05085 -0.06152 -0.01011 D8 3.12366 0.00099 -0.01703 -0.00249 -0.01946 3.10419 D9 3.13722 0.00041 -0.01676 -0.02168 -0.03831 3.09891 D10 -0.07372 0.00179 -0.02321 0.02668 0.00375 -0.06997 D11 3.13731 0.00030 -0.00216 0.01855 0.01618 -3.12969 D12 0.91128 0.00040 -0.00181 0.00347 0.00133 0.91261 D13 -1.12547 0.00050 -0.00190 0.01177 0.00999 -1.11548 D14 -0.96665 -0.00040 -0.00206 0.01033 0.00828 -0.95837 D15 3.09051 -0.00030 -0.00171 -0.00475 -0.00658 3.08393 D16 1.05376 -0.00020 -0.00180 0.00355 0.00208 1.05584 D17 1.12753 0.00033 -0.00077 0.02512 0.02440 1.15193 D18 -1.09850 0.00043 -0.00042 0.01004 0.00955 -1.08895 D19 -3.13525 0.00053 -0.00051 0.01834 0.01821 -3.11704 D20 -0.95589 -0.00065 -0.00089 -0.00703 -0.00769 -0.96358 D21 -3.09718 -0.00018 -0.00020 -0.00568 -0.00579 -3.10297 D22 1.16072 -0.00025 -0.00086 -0.00784 -0.00865 1.15207 D23 1.07369 -0.00063 -0.00093 -0.00755 -0.00834 1.06535 D24 -1.06760 -0.00015 -0.00024 -0.00620 -0.00644 -1.07404 D25 -3.09288 -0.00023 -0.00090 -0.00837 -0.00930 -3.10218 D26 -3.09492 -0.00094 -0.00100 -0.01455 -0.01535 -3.11028 D27 1.04697 -0.00047 -0.00032 -0.01321 -0.01345 1.03352 D28 -0.97831 -0.00054 -0.00097 -0.01537 -0.01632 -0.99463 D29 0.94740 0.00102 0.00928 0.04251 0.05159 0.99898 D30 -2.12979 -0.00036 0.01523 -0.00298 0.01237 -2.11742 D31 3.04887 0.00214 0.00929 0.06462 0.07365 3.12252 D32 -0.02832 0.00076 0.01523 0.01913 0.03443 0.00612 D33 -1.04719 0.00129 0.00846 0.04464 0.05292 -0.99427 D34 2.15881 -0.00009 0.01440 -0.00085 0.01371 2.17252 D35 -0.96175 -0.00113 -0.00240 -0.00206 -0.00419 -0.96594 D36 3.06584 -0.00026 -0.00017 0.00029 0.00013 3.06597 D37 1.04243 0.00037 -0.00216 0.01160 0.00917 1.05161 D38 -3.09469 -0.00161 -0.00258 -0.01537 -0.01774 -3.11244 D39 0.93290 -0.00074 -0.00035 -0.01302 -0.01342 0.91947 D40 -1.09051 -0.00012 -0.00234 -0.00171 -0.00438 -1.09489 D41 1.04339 -0.00124 -0.00183 0.00013 -0.00150 1.04189 D42 -1.21220 -0.00037 0.00040 0.00248 0.00282 -1.20939 D43 3.04757 0.00025 -0.00159 0.01379 0.01186 3.05943 D44 3.08138 0.00073 -0.00115 0.00280 0.00145 3.08284 D45 -1.16718 0.00044 -0.00182 -0.00437 -0.00634 -1.17353 D46 0.94765 0.00070 -0.00105 -0.00164 -0.00301 0.94464 D47 1.06611 -0.00008 0.00067 0.00296 0.00364 1.06975 D48 3.10073 -0.00037 0.00000 -0.00421 -0.00416 3.09657 D49 -1.06763 -0.00011 0.00078 -0.00148 -0.00082 -1.06845 D50 -1.03017 -0.00021 -0.00031 -0.00401 -0.00437 -1.03453 D51 1.00445 -0.00050 -0.00098 -0.01118 -0.01216 0.99229 D52 3.11928 -0.00024 -0.00021 -0.00845 -0.00883 3.11045 D53 0.04859 0.00013 0.00025 -0.01356 -0.01341 0.03518 D54 2.29879 -0.00073 -0.00057 -0.02216 -0.02280 2.27599 D55 -2.00445 -0.00020 -0.00389 -0.02560 -0.02976 -2.03421 D56 -2.14857 0.00005 0.00099 -0.03018 -0.02930 -2.17786 D57 0.10163 -0.00081 0.00016 -0.03877 -0.03868 0.06295 D58 2.08158 -0.00028 -0.00316 -0.04222 -0.04564 2.03594 D59 2.16515 0.00012 -0.00263 -0.02384 -0.02671 2.13844 D60 -1.86784 -0.00075 -0.00345 -0.03244 -0.03610 -1.90394 D61 0.11211 -0.00021 -0.00677 -0.03589 -0.04306 0.06905 D62 1.80218 0.00022 0.00127 0.01316 0.01437 1.81655 D63 -2.37512 0.00000 -0.00031 0.01088 0.01048 -2.36464 D64 -0.27173 -0.00066 0.00073 0.00887 0.00962 -0.26211 D65 -1.98354 0.00119 0.00970 0.05029 0.05956 -1.92398 D66 0.08721 0.00097 0.00988 0.04999 0.05929 0.14650 D67 2.18028 0.00152 0.00670 0.05776 0.06394 2.24422 D68 0.01602 -0.00010 -0.00087 -0.00460 -0.00554 0.01048 D69 2.15205 -0.00021 -0.00135 -0.00475 -0.00606 2.14598 D70 -2.08461 -0.00039 -0.00060 -0.00541 -0.00594 -2.09055 D71 -2.11427 -0.00005 -0.00017 -0.00834 -0.00862 -2.12290 D72 0.02175 -0.00016 -0.00065 -0.00848 -0.00915 0.01260 D73 2.06828 -0.00034 0.00010 -0.00915 -0.00903 2.05926 D74 2.12341 0.00008 0.00005 -0.00363 -0.00370 2.11971 D75 -2.02375 -0.00002 -0.00043 -0.00377 -0.00423 -2.02798 D76 0.02278 -0.00021 0.00032 -0.00444 -0.00411 0.01868 D77 0.33182 0.00208 0.00523 0.02603 0.03151 0.36333 D78 2.44853 -0.00471 -0.00449 -0.03274 -0.03739 2.41115 D79 -1.73885 0.00086 -0.00071 0.03020 0.02965 -1.70919 D80 -0.25677 -0.00183 -0.00990 -0.04792 -0.05787 -0.31465 D81 -2.33686 0.00258 -0.00374 -0.04332 -0.04734 -2.38421 D82 1.84190 -0.00288 -0.00388 -0.06773 -0.07155 1.77035 Item Value Threshold Converged? Maximum Force 0.012811 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.137049 0.001800 NO RMS Displacement 0.023216 0.001200 NO Predicted change in Energy=-1.764166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425645 -0.288227 0.130962 2 6 0 1.081053 -0.428419 0.065451 3 6 0 0.213649 2.041260 0.023320 4 6 0 -0.875549 0.988700 0.102027 5 1 0 -1.033194 -1.175941 0.222893 6 1 0 -1.909375 1.301862 0.105821 7 6 0 1.607510 0.295101 -1.204114 8 1 0 2.708847 0.207996 -1.300191 9 6 0 1.066390 1.753538 -1.242971 10 1 0 1.843147 2.519429 -1.424900 11 1 0 -0.196427 3.068344 -0.017692 12 1 0 1.405016 -1.487253 0.085283 13 6 0 1.156415 1.829113 1.238807 14 1 0 2.002894 2.535474 1.193622 15 1 0 0.612852 2.066253 2.170482 16 6 0 1.664072 0.367042 1.271725 17 1 0 2.766747 0.335363 1.256169 18 1 0 1.355971 -0.126603 2.210988 19 8 0 1.117167 -0.317702 -2.417119 20 8 0 0.233156 1.820316 -2.429114 21 6 0 0.082811 0.498416 -2.966545 22 1 0 0.197835 0.562060 -4.051426 23 1 0 -0.905627 0.103735 -2.675820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514623 0.000000 3 C 2.418014 2.617915 0.000000 4 C 1.354176 2.416165 1.516717 0.000000 5 H 1.079632 2.248026 3.456130 2.173737 0.000000 6 H 2.174964 3.455164 2.249610 1.080223 2.630762 7 C 2.501283 1.553201 2.549218 2.890097 3.342698 8 H 3.481304 2.218043 3.367276 3.927290 4.270590 9 C 2.877962 2.544232 1.553526 2.482967 3.890869 10 H 3.930783 3.389947 2.231871 3.473606 4.964304 11 H 3.367671 3.723737 1.106682 2.190995 4.332669 12 H 2.188851 1.107463 3.724728 3.366244 2.461853 13 C 2.865896 2.545367 1.552811 2.475366 3.854455 14 H 3.873026 3.302608 2.194368 3.445217 4.892315 15 H 3.283549 3.297538 2.184100 2.766761 4.124851 16 C 2.469338 1.558129 2.542685 2.864319 3.279648 17 H 3.441848 2.200622 3.308823 3.876237 4.217968 18 H 2.743499 2.184034 3.284878 3.266695 3.280510 19 O 2.978901 2.485299 3.512376 3.467520 3.511451 20 O 3.381414 3.463898 2.462444 2.885738 4.196944 21 C 3.236030 3.323930 3.367014 3.251917 3.771134 22 H 4.313245 4.325482 4.334955 4.311072 4.775550 23 H 2.874377 3.427047 3.506015 2.915561 3.171180 6 7 8 9 10 6 H 0.000000 7 C 3.885611 0.000000 8 H 4.949887 1.108946 0.000000 9 C 3.298246 1.556071 2.256023 0.000000 10 H 4.231665 2.247644 2.471379 1.105910 0.000000 11 H 2.463718 3.514635 4.273992 2.196527 2.537991 12 H 4.331832 2.209148 2.548212 3.518757 4.304197 13 C 3.310697 2.919681 3.388890 2.484560 2.836101 14 H 4.243931 3.305258 3.483479 2.724968 2.623439 15 H 3.347946 3.938810 4.460032 3.457622 3.826979 16 C 3.873337 2.477529 2.780576 2.933137 3.454942 17 H 4.911572 2.720008 2.560186 3.338883 3.579289 18 H 4.139411 3.450222 3.777646 3.943174 4.523108 19 O 4.260066 1.444765 2.014282 2.381435 3.092063 20 O 3.359335 2.390765 3.162766 1.451094 2.022196 21 C 3.748836 2.339275 3.123643 2.348077 3.091917 22 H 4.719147 3.188360 3.741635 3.171975 3.665649 23 H 3.190697 2.918629 3.868804 2.943426 3.867316 11 12 13 14 15 11 H 0.000000 12 H 4.829978 0.000000 13 C 2.223660 3.520043 0.000000 14 H 2.566757 4.215235 1.103410 0.000000 15 H 2.539139 4.195591 1.104407 1.762567 0.000000 16 C 3.524356 2.216565 1.548048 2.196133 2.190924 17 H 4.227565 2.558752 2.196534 2.329780 2.910535 18 H 4.193405 2.524361 2.193122 2.922362 2.315704 19 O 4.352940 2.777178 4.239828 4.686424 5.194579 20 O 2.749013 4.316881 3.782344 4.094831 4.621790 21 C 3.921510 3.873598 4.539644 5.014311 5.397047 22 H 4.765282 4.771722 5.523664 5.887540 6.414591 23 H 4.044443 3.936242 4.749026 5.417142 5.444621 16 17 18 19 20 16 C 0.000000 17 H 1.103240 0.000000 18 H 1.104911 1.765044 0.000000 19 O 3.791509 4.079295 4.638202 0.000000 20 O 4.225605 4.712269 5.155750 2.313599 0.000000 21 C 4.525547 5.006138 5.368281 1.427519 1.434872 22 H 5.524836 5.900954 6.405729 2.071259 2.053376 23 H 4.717604 5.385213 5.389692 2.082362 2.074690 21 22 23 21 C 0.000000 22 H 1.092816 0.000000 23 H 1.103315 1.822082 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595878 0.606975 1.499630 2 6 0 -0.709426 1.303035 0.159223 3 6 0 -0.744644 -1.311724 0.035644 4 6 0 -0.606834 -0.745661 1.436005 5 1 0 -0.543925 1.202171 2.398879 6 1 0 -0.504517 -1.425114 2.269526 7 6 0 0.426114 0.802703 -0.774933 8 1 0 0.389633 1.296174 -1.767363 9 6 0 0.422766 -0.752609 -0.823419 10 1 0 0.447788 -1.173272 -1.845894 11 1 0 -0.729865 -2.418267 0.026142 12 1 0 -0.690070 2.406053 0.256444 13 6 0 -2.049321 -0.732556 -0.575585 14 1 0 -2.163840 -1.068729 -1.620280 15 1 0 -2.920669 -1.135900 -0.029890 16 6 0 -2.035629 0.813379 -0.495901 17 1 0 -2.156101 1.257849 -1.498434 18 1 0 -2.889071 1.175649 0.105119 19 8 0 1.733626 1.157983 -0.273404 20 8 0 1.695610 -1.155228 -0.254703 21 6 0 2.345482 0.000076 0.294657 22 1 0 3.399505 -0.040050 0.008872 23 1 0 2.211467 -0.000311 1.389802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0252261 1.1680505 1.0566941 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7174611675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.016887 0.000984 -0.007938 Ang= 2.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112932186829 A.U. after 13 cycles NFock= 12 Conv=0.19D-08 -V/T= 0.9970 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 -0.004614752 0.014379082 0.001117614 2 6 -0.001127013 0.002571687 0.002343295 3 6 -0.000312940 -0.004009326 -0.001734555 4 6 0.005010973 -0.013489843 -0.000387364 5 1 0.000543197 0.001324000 -0.001642518 6 1 0.001669420 -0.000769241 0.001155460 7 6 0.001137903 -0.001275141 -0.000213198 8 1 -0.000925098 0.000738893 0.000398194 9 6 -0.001873750 0.001398164 -0.002548786 10 1 -0.000072915 0.000061384 0.001442958 11 1 0.000100785 -0.000045414 0.000946477 12 1 -0.000013154 0.000576745 -0.000999372 13 6 0.000518510 -0.000181174 0.000297510 14 1 -0.000060306 -0.000194808 -0.000141040 15 1 -0.000281096 -0.000213345 -0.000113207 16 6 -0.000474514 -0.000061163 -0.000633110 17 1 -0.000411525 0.000008333 -0.000120596 18 1 -0.000002992 0.000454776 -0.000160936 19 8 0.003711403 -0.001467224 0.000602185 20 8 0.005143009 0.001439135 0.002311078 21 6 -0.013584236 -0.000677995 -0.002061666 22 1 0.005109296 -0.000104370 -0.002462014 23 1 0.000809795 -0.000463154 0.002603593 ------------------------------------------------------------------- Cartesian Forces: Max 0.014379082 RMS 0.003362690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014644480 RMS 0.001543715 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.42D-03 DEPred=-1.76D-03 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 4.2373D+00 8.8125D-01 Trust test= 8.06D-01 RLast= 2.94D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.00464 0.00690 0.01078 0.01271 Eigenvalues --- 0.01706 0.02080 0.02703 0.02975 0.03429 Eigenvalues --- 0.03895 0.04319 0.04470 0.04603 0.04838 Eigenvalues --- 0.04993 0.05013 0.05274 0.06080 0.06869 Eigenvalues --- 0.07630 0.07777 0.07982 0.08011 0.08122 Eigenvalues --- 0.08596 0.08749 0.09130 0.09582 0.10685 Eigenvalues --- 0.11408 0.12250 0.12976 0.15728 0.15993 Eigenvalues --- 0.16839 0.18517 0.21668 0.24305 0.25106 Eigenvalues --- 0.27069 0.27114 0.27549 0.28381 0.29468 Eigenvalues --- 0.29848 0.30855 0.31458 0.31473 0.31549 Eigenvalues --- 0.31579 0.31581 0.31582 0.31582 0.31591 Eigenvalues --- 0.31610 0.34757 0.36989 0.37325 0.37685 Eigenvalues --- 0.40540 0.47504 0.61748 RFO step: Lambda=-1.37237501D-03 EMin= 4.33667337D-03 Quartic linear search produced a step of -0.11156. Iteration 1 RMS(Cart)= 0.01440914 RMS(Int)= 0.00032890 Iteration 2 RMS(Cart)= 0.00034856 RMS(Int)= 0.00010496 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00010496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86222 -0.00058 -0.00016 -0.00084 -0.00105 2.86118 R2 2.55902 -0.01464 -0.00483 -0.01234 -0.01724 2.54178 R3 2.04021 -0.00153 -0.00003 -0.00173 -0.00176 2.03845 R4 2.93512 -0.00134 -0.00121 0.00130 0.00009 2.93522 R5 2.09280 -0.00057 0.00014 -0.00184 -0.00169 2.09111 R6 2.94444 -0.00169 0.00014 -0.00439 -0.00422 2.94022 R7 2.86618 -0.00102 -0.00014 -0.00254 -0.00269 2.86348 R8 2.93574 -0.00083 0.00026 0.00109 0.00135 2.93709 R9 2.09133 -0.00011 -0.00004 0.00077 0.00072 2.09205 R10 2.93439 -0.00086 -0.00072 0.00181 0.00110 2.93549 R11 2.04133 -0.00182 0.00011 -0.00310 -0.00299 2.03833 R12 2.09560 -0.00101 0.00045 -0.00464 -0.00418 2.09142 R13 2.94055 -0.00137 -0.00201 0.00739 0.00524 2.94579 R14 2.73021 0.00046 0.00004 -0.00087 -0.00077 2.72944 R15 2.08987 -0.00025 -0.00004 -0.00015 -0.00019 2.08968 R16 2.74217 -0.00164 0.00037 -0.00566 -0.00543 2.73674 R17 2.08514 -0.00017 0.00004 -0.00030 -0.00026 2.08488 R18 2.08703 0.00000 0.00018 -0.00030 -0.00012 2.08690 R19 2.92539 -0.00281 -0.00031 -0.00350 -0.00373 2.92165 R20 2.08482 -0.00041 0.00030 -0.00217 -0.00187 2.08295 R21 2.08798 -0.00034 0.00031 -0.00198 -0.00167 2.08631 R22 2.69762 0.00341 0.00196 0.00790 0.01001 2.70763 R23 2.71151 0.00255 -0.00175 0.01364 0.01196 2.72347 R24 2.06512 0.00298 0.00012 0.01225 0.01237 2.07750 R25 2.08496 0.00013 -0.00011 0.00020 0.00009 2.08505 A1 2.00077 0.00140 0.00014 0.00068 0.00087 2.00164 A2 2.07987 -0.00043 0.00039 -0.00047 -0.00009 2.07978 A3 2.20209 -0.00097 -0.00062 -0.00019 -0.00082 2.20128 A4 1.90648 -0.00056 -0.00028 -0.00398 -0.00429 1.90219 A5 1.95921 0.00095 -0.00008 -0.00111 -0.00139 1.95781 A6 1.86657 -0.00042 0.00094 0.00423 0.00518 1.87175 A7 1.93998 -0.00115 0.00171 -0.01799 -0.01630 1.92368 A8 1.84228 0.00165 -0.00008 0.00663 0.00651 1.84879 A9 1.94420 -0.00042 -0.00223 0.01333 0.01116 1.95536 A10 1.88384 -0.00023 0.00033 0.00983 0.01019 1.89403 A11 1.96047 0.00076 -0.00043 -0.00011 -0.00077 1.95970 A12 1.87609 -0.00061 -0.00048 -0.00186 -0.00236 1.87373 A13 1.92311 -0.00034 -0.00193 0.01190 0.00997 1.93308 A14 1.85404 0.00150 0.00020 0.00112 0.00123 1.85528 A15 1.96143 -0.00103 0.00232 -0.02003 -0.01767 1.94376 A16 2.00084 0.00130 0.00043 -0.00180 -0.00133 1.99951 A17 2.20341 -0.00094 -0.00082 0.00070 -0.00016 2.20325 A18 2.07862 -0.00035 0.00019 0.00081 0.00096 2.07958 A19 1.95072 0.00047 -0.00025 0.00215 0.00188 1.95260 A20 1.91680 -0.00093 -0.00155 0.00252 0.00097 1.91776 A21 1.95373 -0.00018 0.00154 -0.01031 -0.00867 1.94506 A22 2.00074 0.00024 -0.00020 -0.00232 -0.00249 1.99824 A23 1.80391 -0.00004 -0.00010 0.01193 0.01188 1.81579 A24 1.83232 0.00050 0.00083 -0.00464 -0.00396 1.82835 A25 1.92209 -0.00131 0.00118 -0.01142 -0.01017 1.91192 A26 1.97291 0.00036 0.00040 -0.00907 -0.00879 1.96412 A27 1.92045 0.00038 -0.00155 0.01611 0.01472 1.93516 A28 1.99210 0.00049 -0.00062 0.00147 0.00069 1.99279 A29 1.83716 0.00026 -0.00105 0.00243 0.00119 1.83835 A30 1.81004 -0.00009 0.00142 0.00359 0.00510 1.81515 A31 1.92437 0.00023 0.00054 -0.00044 0.00010 1.92447 A32 1.90942 0.00020 0.00061 -0.00370 -0.00308 1.90634 A33 1.92280 -0.00088 -0.00179 0.00242 0.00061 1.92341 A34 1.84903 0.00001 0.00016 0.00273 0.00289 1.85192 A35 1.93254 0.00076 0.00027 0.00070 0.00097 1.93351 A36 1.92438 -0.00028 0.00030 -0.00181 -0.00151 1.92287 A37 1.92091 -0.00079 0.00078 -0.00692 -0.00614 1.91476 A38 1.92667 0.00018 -0.00034 0.00091 0.00058 1.92725 A39 1.90254 0.00042 -0.00038 0.00511 0.00471 1.90725 A40 1.93327 0.00066 -0.00007 0.00087 0.00079 1.93406 A41 1.92687 -0.00038 -0.00011 -0.00076 -0.00085 1.92601 A42 1.85236 -0.00006 0.00008 0.00121 0.00128 1.85365 A43 1.90347 0.00031 0.00012 0.00495 0.00496 1.90843 A44 1.90068 0.00156 0.00260 -0.00274 -0.00055 1.90013 A45 1.88243 -0.00285 -0.00122 -0.01360 -0.01506 1.86737 A46 1.91677 -0.00271 -0.00217 -0.04191 -0.04414 1.87263 A47 1.92113 -0.00012 0.00212 0.00102 0.00306 1.92419 A48 1.88299 0.00114 0.00802 -0.00072 0.00667 1.88967 A49 1.90153 0.00089 -0.00056 0.00234 0.00169 1.90321 A50 1.95705 0.00348 -0.00594 0.05085 0.04480 2.00185 D1 -0.97527 -0.00109 -0.00567 -0.00934 -0.01496 -0.99023 D2 -3.13529 0.00013 -0.00761 0.01741 0.00984 -3.12544 D3 1.01055 0.00035 -0.00541 -0.00138 -0.00679 1.00376 D4 2.19643 -0.00126 -0.00324 -0.01041 -0.01363 2.18280 D5 0.03642 -0.00003 -0.00518 0.01635 0.01117 0.04759 D6 -2.10093 0.00018 -0.00299 -0.00244 -0.00546 -2.10639 D7 -0.01011 0.00044 0.00686 0.01026 0.01711 0.00701 D8 3.10419 0.00067 0.00217 -0.00245 -0.00032 3.10387 D9 3.09891 0.00063 0.00427 0.01141 0.01570 3.11461 D10 -0.06997 0.00087 -0.00042 -0.00130 -0.00174 -0.07171 D11 -3.12969 -0.00073 -0.00181 0.00828 0.00646 -3.12323 D12 0.91261 -0.00067 -0.00015 0.00770 0.00755 0.92015 D13 -1.11548 -0.00059 -0.00111 0.01804 0.01699 -1.09850 D14 -0.95837 -0.00071 -0.00092 -0.00833 -0.00921 -0.96758 D15 3.08393 -0.00065 0.00073 -0.00891 -0.00812 3.07581 D16 1.05584 -0.00057 -0.00023 0.00142 0.00132 1.05716 D17 1.15193 -0.00083 -0.00272 0.00186 -0.00086 1.15107 D18 -1.08895 -0.00077 -0.00107 0.00128 0.00023 -1.08873 D19 -3.11704 -0.00069 -0.00203 0.01161 0.00967 -3.10738 D20 -0.96358 0.00087 0.00086 -0.00259 -0.00175 -0.96533 D21 -3.10297 0.00045 0.00065 0.00036 0.00099 -3.10198 D22 1.15207 0.00017 0.00096 -0.00460 -0.00366 1.14841 D23 1.06535 0.00082 0.00093 -0.00204 -0.00111 1.06425 D24 -1.07404 0.00040 0.00072 0.00092 0.00164 -1.07240 D25 -3.10218 0.00013 0.00104 -0.00405 -0.00301 -3.10520 D26 -3.11028 0.00023 0.00171 -0.01226 -0.01054 -3.12082 D27 1.03352 -0.00019 0.00150 -0.00930 -0.00780 1.02572 D28 -0.99463 -0.00046 0.00182 -0.01427 -0.01245 -1.00708 D29 0.99898 0.00055 -0.00575 -0.00097 -0.00680 0.99218 D30 -2.11742 0.00034 -0.00138 0.01076 0.00932 -2.10810 D31 3.12252 0.00045 -0.00822 0.02058 0.01232 3.13484 D32 0.00612 0.00024 -0.00384 0.03231 0.02844 0.03456 D33 -0.99427 -0.00078 -0.00590 -0.00618 -0.01208 -1.00634 D34 2.17252 -0.00099 -0.00153 0.00555 0.00404 2.17656 D35 -0.96594 0.00066 0.00047 0.00419 0.00470 -0.96124 D36 3.06597 0.00081 -0.00001 0.01923 0.01916 3.08513 D37 1.05161 0.00045 -0.00102 0.00988 0.00870 1.06031 D38 -3.11244 0.00009 0.00198 -0.00948 -0.00748 -3.11992 D39 0.91947 0.00023 0.00150 0.00556 0.00698 0.92645 D40 -1.09489 -0.00013 0.00049 -0.00380 -0.00348 -1.09837 D41 1.04189 0.00060 0.00017 0.00725 0.00745 1.04934 D42 -1.20939 0.00074 -0.00031 0.02228 0.02191 -1.18748 D43 3.05943 0.00038 -0.00132 0.01293 0.01146 3.07089 D44 3.08284 -0.00021 -0.00016 0.00232 0.00215 3.08499 D45 -1.17353 0.00005 0.00071 0.00321 0.00391 -1.16962 D46 0.94464 -0.00072 0.00034 0.00012 0.00045 0.94509 D47 1.06975 -0.00039 -0.00041 -0.00865 -0.00906 1.06068 D48 3.09657 -0.00013 0.00046 -0.00776 -0.00730 3.08926 D49 -1.06845 -0.00091 0.00009 -0.01085 -0.01076 -1.07922 D50 -1.03453 -0.00036 0.00049 -0.01235 -0.01185 -1.04638 D51 0.99229 -0.00009 0.00136 -0.01146 -0.01008 0.98220 D52 3.11045 -0.00087 0.00098 -0.01455 -0.01355 3.09691 D53 0.03518 -0.00007 0.00150 -0.00877 -0.00729 0.02789 D54 2.27599 -0.00030 0.00254 -0.02983 -0.02731 2.24868 D55 -2.03421 0.00000 0.00332 -0.02335 -0.02012 -2.05433 D56 -2.17786 -0.00011 0.00327 -0.01196 -0.00867 -2.18653 D57 0.06295 -0.00034 0.00432 -0.03302 -0.02869 0.03426 D58 2.03594 -0.00004 0.00509 -0.02653 -0.02150 2.01444 D59 2.13844 -0.00048 0.00298 -0.02235 -0.01931 2.11912 D60 -1.90394 -0.00071 0.00403 -0.04341 -0.03933 -1.94327 D61 0.06905 -0.00041 0.00480 -0.03692 -0.03214 0.03691 D62 1.81655 -0.00113 -0.00160 -0.00128 -0.00283 1.81372 D63 -2.36464 -0.00069 -0.00117 0.00324 0.00212 -2.36252 D64 -0.26211 -0.00022 -0.00107 0.00400 0.00294 -0.25917 D65 -1.92398 0.00224 -0.00664 0.05976 0.05321 -1.87077 D66 0.14650 0.00103 -0.00661 0.05587 0.04941 0.19591 D67 2.24422 0.00166 -0.00713 0.06024 0.05307 2.29729 D68 0.01048 0.00007 0.00062 0.00326 0.00387 0.01436 D69 2.14598 0.00020 0.00068 0.00029 0.00096 2.14695 D70 -2.09055 0.00029 0.00066 0.00186 0.00251 -2.08804 D71 -2.12290 -0.00014 0.00096 0.00171 0.00267 -2.12022 D72 0.01260 0.00000 0.00102 -0.00125 -0.00023 0.01237 D73 2.05926 0.00009 0.00101 0.00031 0.00131 2.06057 D74 2.11971 -0.00043 0.00041 -0.00095 -0.00055 2.11916 D75 -2.02798 -0.00030 0.00047 -0.00392 -0.00345 -2.03143 D76 0.01868 -0.00020 0.00046 -0.00236 -0.00191 0.01677 D77 0.36333 0.00008 -0.00351 0.02927 0.02548 0.38881 D78 2.41115 -0.00168 0.00417 -0.00238 0.00236 2.41350 D79 -1.70919 0.00078 -0.00331 0.03393 0.03062 -1.67857 D80 -0.31465 -0.00063 0.00646 -0.05311 -0.04644 -0.36108 D81 -2.38421 0.00351 0.00528 0.00423 0.00979 -2.37442 D82 1.77035 -0.00193 0.00798 -0.05841 -0.05045 1.71990 Item Value Threshold Converged? Maximum Force 0.014644 0.000450 NO RMS Force 0.001544 0.000300 NO Maximum Displacement 0.084475 0.001800 NO RMS Displacement 0.014443 0.001200 NO Predicted change in Energy=-7.344595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422506 -0.286178 0.121429 2 6 0 1.084381 -0.422721 0.066190 3 6 0 0.213325 2.034287 0.016811 4 6 0 -0.872847 0.981078 0.100989 5 1 0 -1.028260 -1.175116 0.201715 6 1 0 -1.906116 1.290621 0.099510 7 6 0 1.610719 0.296697 -1.205814 8 1 0 2.709718 0.210096 -1.303580 9 6 0 1.071261 1.758568 -1.249515 10 1 0 1.852504 2.525110 -1.407290 11 1 0 -0.198816 3.061554 -0.004515 12 1 0 1.408235 -1.480835 0.068743 13 6 0 1.154881 1.827339 1.234873 14 1 0 1.999746 2.535396 1.189401 15 1 0 0.605924 2.064582 2.163275 16 6 0 1.663740 0.367944 1.274499 17 1 0 2.765480 0.336830 1.261875 18 1 0 1.352395 -0.121892 2.213649 19 8 0 1.102332 -0.319197 -2.409305 20 8 0 0.261216 1.832089 -2.447752 21 6 0 0.062219 0.499141 -2.958347 22 1 0 0.205637 0.522522 -4.048065 23 1 0 -0.925451 0.131945 -2.631118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514069 0.000000 3 C 2.408274 2.607311 0.000000 4 C 1.345050 2.408860 1.515291 0.000000 5 H 1.078701 2.246713 3.446157 2.164133 0.000000 6 H 2.165150 3.446699 2.247645 1.078640 2.619339 7 C 2.497062 1.553250 2.542979 2.888635 3.333404 8 H 3.476747 2.217757 3.362006 3.924538 4.261128 9 C 2.879551 2.547406 1.554239 2.491568 3.888517 10 H 3.926320 3.383913 2.226181 3.476562 4.957759 11 H 3.357559 3.713727 1.107064 2.189482 4.322023 12 H 2.186686 1.106568 3.713031 3.356396 2.459198 13 C 2.862667 2.536447 1.553393 2.472556 3.853344 14 H 3.868998 3.293927 2.194852 3.442723 4.890015 15 H 3.279158 3.288369 2.182283 2.759306 4.124794 16 C 2.471815 1.555898 2.542082 2.861352 3.283103 17 H 3.442675 2.198334 3.308329 3.873001 4.219287 18 H 2.748573 2.184928 3.282178 3.260610 3.290089 19 O 2.954799 2.477723 3.495034 3.448713 3.476988 20 O 3.399297 3.475871 2.473308 2.916574 4.210191 21 C 3.215074 3.323021 3.351280 3.235143 3.738753 22 H 4.293395 4.311934 4.336901 4.311386 4.739737 23 H 2.829186 3.409186 3.453584 2.861503 3.121525 6 7 8 9 10 6 H 0.000000 7 C 3.880707 0.000000 8 H 4.943898 1.106733 0.000000 9 C 3.302063 1.558843 2.255046 0.000000 10 H 4.233395 2.250528 2.470801 1.105812 0.000000 11 H 2.462092 3.515959 4.275272 2.204743 2.542335 12 H 4.320514 2.196614 2.537002 3.513558 4.292277 13 C 3.308598 2.916780 3.387733 2.486746 2.820387 14 H 4.241826 3.301540 3.482245 2.722840 2.600883 15 H 3.341929 3.935199 4.459165 3.457936 3.809854 16 C 3.869859 2.481902 2.786661 2.942025 3.446881 17 H 4.907609 2.724806 2.569188 3.346460 3.570229 18 H 4.133120 3.454660 3.784633 3.950782 4.513084 19 O 4.235142 1.444359 2.021502 2.379745 3.107551 20 O 3.388076 2.391861 3.152008 1.448223 2.023620 21 C 3.721730 2.347384 3.135451 2.350410 3.116962 22 H 4.717187 3.178623 3.728301 3.179465 3.700841 23 H 3.124190 2.913896 3.870777 2.922599 3.865492 11 12 13 14 15 11 H 0.000000 12 H 4.818846 0.000000 13 C 2.211756 3.516826 0.000000 14 H 2.556551 4.211398 1.103272 0.000000 15 H 2.518109 4.195325 1.104341 1.764323 0.000000 16 C 3.515754 2.221962 1.546073 2.194992 2.188031 17 H 4.220772 2.563120 2.194624 2.329226 2.908837 18 H 4.178617 2.539777 2.190095 2.920501 2.310936 19 O 4.348043 2.753852 4.229706 4.680250 5.180474 20 O 2.773557 4.315538 3.789510 4.092189 4.629735 21 C 3.919084 3.859448 4.532231 5.010405 5.383051 22 H 4.791718 4.733687 5.523861 5.890801 6.412404 23 H 4.001205 3.916171 4.706169 5.378635 5.391326 16 17 18 19 20 16 C 0.000000 17 H 1.102251 0.000000 18 H 1.104028 1.764401 0.000000 19 O 3.789162 4.083380 4.633915 0.000000 20 O 4.238626 4.718948 5.170820 2.310192 0.000000 21 C 4.527590 5.014403 5.366543 1.432816 1.441200 22 H 5.520837 5.897689 6.398390 2.048924 2.068588 23 H 4.691849 5.368457 5.359551 2.089170 2.081416 21 22 23 21 C 0.000000 22 H 1.099364 0.000000 23 H 1.103360 1.854630 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589490 0.631827 1.485188 2 6 0 -0.716948 1.299847 0.132447 3 6 0 -0.735117 -1.306486 0.063385 4 6 0 -0.603698 -0.712722 1.451290 5 1 0 -0.527332 1.245018 2.370473 6 1 0 -0.493011 -1.373065 2.296961 7 6 0 0.422141 0.790016 -0.792288 8 1 0 0.385103 1.263839 -1.791777 9 6 0 0.428199 -0.768637 -0.815860 10 1 0 0.429201 -1.206251 -1.831396 11 1 0 -0.735930 -2.413443 0.078741 12 1 0 -0.684081 2.403421 0.206867 13 6 0 -2.044996 -0.748060 -0.557428 14 1 0 -2.158954 -1.105767 -1.594861 15 1 0 -2.910617 -1.146345 0.000818 16 6 0 -2.043303 0.797191 -0.507035 17 1 0 -2.168933 1.222112 -1.516301 18 1 0 -2.897158 1.162842 0.089715 19 8 0 1.722027 1.155264 -0.279390 20 8 0 1.711378 -1.154869 -0.266653 21 6 0 2.338377 0.005782 0.313708 22 1 0 3.396361 0.011567 0.014980 23 1 0 2.167121 0.000366 1.403683 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0280654 1.1683387 1.0591172 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8746123906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008182 -0.000473 -0.001721 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113758493569 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9970 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 -0.001718391 0.004297499 0.002717952 2 6 -0.000177567 0.000829746 0.000412651 3 6 -0.000294107 -0.000909549 -0.000080589 4 6 0.001674433 -0.004037270 -0.003013334 5 1 0.000316844 0.000227083 -0.001294364 6 1 0.000505282 0.000021899 0.001500826 7 6 -0.001111519 0.000658418 -0.000883690 8 1 -0.000454580 0.000276966 -0.000326975 9 6 -0.001340391 0.000117351 -0.000336877 10 1 -0.000286058 -0.000000342 0.000472786 11 1 -0.000073298 -0.000087767 -0.000617470 12 1 0.000212421 -0.000167985 0.000476074 13 6 0.000645144 0.000390004 0.000580857 14 1 -0.000062258 -0.000108999 -0.000018148 15 1 -0.000147557 0.000068073 0.000104802 16 6 -0.000453838 -0.000465438 -0.001228392 17 1 0.000171295 -0.000127023 -0.000055215 18 1 -0.000088253 -0.000077542 0.000069187 19 8 0.002581337 -0.001577012 0.000889526 20 8 0.002947987 -0.001466507 0.000385506 21 6 -0.005525522 0.000719022 -0.000899463 22 1 0.000861386 0.001295657 0.000556496 23 1 0.001817210 0.000123717 0.000587851 ------------------------------------------------------------------- Cartesian Forces: Max 0.005525522 RMS 0.001378101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004039454 RMS 0.000561658 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 Update second derivatives using D2CorX and points 7 8 9 DE= -8.26D-04 DEPred=-7.34D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 4.2373D+00 5.3971D-01 Trust test= 1.13D+00 RLast= 1.80D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00435 0.00445 0.00674 0.01100 0.01168 Eigenvalues --- 0.01803 0.02092 0.02690 0.02967 0.03491 Eigenvalues --- 0.03917 0.04390 0.04570 0.04882 0.04917 Eigenvalues --- 0.04999 0.05108 0.05303 0.06097 0.06847 Eigenvalues --- 0.07604 0.07739 0.07943 0.07966 0.08043 Eigenvalues --- 0.08475 0.08679 0.08995 0.09305 0.10616 Eigenvalues --- 0.11375 0.12143 0.12512 0.15667 0.15986 Eigenvalues --- 0.16887 0.18537 0.21478 0.24436 0.25223 Eigenvalues --- 0.27083 0.27163 0.27605 0.28383 0.29467 Eigenvalues --- 0.29856 0.30752 0.31457 0.31494 0.31540 Eigenvalues --- 0.31581 0.31582 0.31582 0.31591 0.31605 Eigenvalues --- 0.31621 0.34681 0.36928 0.37460 0.38226 Eigenvalues --- 0.41316 0.47911 0.57476 RFO step: Lambda=-4.21570386D-04 EMin= 4.35465909D-03 Quartic linear search produced a step of 0.18389. Iteration 1 RMS(Cart)= 0.01326524 RMS(Int)= 0.00021943 Iteration 2 RMS(Cart)= 0.00023712 RMS(Int)= 0.00008469 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86118 0.00003 -0.00019 0.00059 0.00035 2.86153 R2 2.54178 -0.00404 -0.00317 -0.00768 -0.01083 2.53095 R3 2.03845 -0.00046 -0.00032 -0.00162 -0.00194 2.03651 R4 2.93522 0.00015 0.00002 0.00294 0.00290 2.93812 R5 2.09111 0.00022 -0.00031 0.00006 -0.00025 2.09086 R6 2.94022 -0.00122 -0.00078 -0.00335 -0.00409 2.93613 R7 2.86348 -0.00039 -0.00050 -0.00081 -0.00125 2.86224 R8 2.93709 -0.00107 0.00025 -0.00295 -0.00269 2.93439 R9 2.09205 -0.00004 0.00013 -0.00030 -0.00017 2.09188 R10 2.93549 0.00027 0.00020 0.00358 0.00378 2.93927 R11 2.03833 -0.00048 -0.00055 -0.00209 -0.00264 2.03570 R12 2.09142 -0.00044 -0.00077 -0.00289 -0.00366 2.08776 R13 2.94579 -0.00089 0.00096 -0.00050 0.00030 2.94609 R14 2.72944 -0.00030 -0.00014 -0.00076 -0.00087 2.72857 R15 2.08968 -0.00027 -0.00003 -0.00149 -0.00153 2.08815 R16 2.73674 -0.00200 -0.00100 -0.00723 -0.00831 2.72844 R17 2.08488 -0.00012 -0.00005 -0.00120 -0.00125 2.08364 R18 2.08690 0.00018 -0.00002 0.00011 0.00009 2.08699 R19 2.92165 -0.00041 -0.00069 0.00181 0.00116 2.92281 R20 2.08295 0.00018 -0.00034 -0.00052 -0.00086 2.08209 R21 2.08631 0.00012 -0.00031 -0.00049 -0.00080 2.08552 R22 2.70763 0.00196 0.00184 0.00620 0.00816 2.71579 R23 2.72347 -0.00125 0.00220 -0.00002 0.00222 2.72569 R24 2.07750 -0.00041 0.00228 -0.00087 0.00141 2.07890 R25 2.08505 -0.00149 0.00002 -0.00319 -0.00318 2.08187 A1 2.00164 0.00026 0.00016 0.00018 0.00034 2.00198 A2 2.07978 -0.00028 -0.00002 -0.00362 -0.00374 2.07604 A3 2.20128 0.00004 -0.00015 0.00407 0.00382 2.20510 A4 1.90219 -0.00020 -0.00079 0.00189 0.00108 1.90327 A5 1.95781 0.00032 -0.00026 0.00108 0.00079 1.95860 A6 1.87175 -0.00006 0.00095 -0.00156 -0.00061 1.87114 A7 1.92368 0.00003 -0.00300 -0.00037 -0.00334 1.92034 A8 1.84879 0.00036 0.00120 -0.00020 0.00097 1.84977 A9 1.95536 -0.00045 0.00205 -0.00087 0.00120 1.95656 A10 1.89403 -0.00013 0.00187 0.00302 0.00493 1.89896 A11 1.95970 0.00019 -0.00014 -0.00075 -0.00097 1.95872 A12 1.87373 0.00000 -0.00043 0.00309 0.00269 1.87641 A13 1.93308 -0.00030 0.00183 -0.00095 0.00088 1.93397 A14 1.85528 0.00027 0.00023 -0.00556 -0.00541 1.84986 A15 1.94376 -0.00002 -0.00325 0.00106 -0.00215 1.94161 A16 1.99951 0.00047 -0.00024 0.00171 0.00128 2.00079 A17 2.20325 -0.00012 -0.00003 0.00352 0.00306 2.20632 A18 2.07958 -0.00033 0.00018 -0.00326 -0.00351 2.07607 A19 1.95260 0.00034 0.00035 0.00298 0.00333 1.95593 A20 1.91776 -0.00050 0.00018 -0.00061 -0.00051 1.91726 A21 1.94506 0.00021 -0.00160 0.00182 0.00036 1.94542 A22 1.99824 -0.00005 -0.00046 -0.00303 -0.00345 1.99479 A23 1.81579 -0.00045 0.00218 -0.00495 -0.00275 1.81304 A24 1.82835 0.00049 -0.00073 0.00378 0.00293 1.83129 A25 1.91192 0.00011 -0.00187 -0.00001 -0.00192 1.91000 A26 1.96412 -0.00014 -0.00162 -0.00306 -0.00470 1.95942 A27 1.93516 -0.00006 0.00271 0.00462 0.00748 1.94265 A28 1.99279 0.00017 0.00013 0.00332 0.00347 1.99626 A29 1.83835 -0.00014 0.00022 -0.00167 -0.00163 1.83672 A30 1.81515 0.00004 0.00094 -0.00300 -0.00201 1.81313 A31 1.92447 0.00020 0.00002 -0.00005 0.00000 1.92447 A32 1.90634 0.00017 -0.00057 0.00014 -0.00042 1.90592 A33 1.92341 -0.00066 0.00011 -0.00236 -0.00231 1.92110 A34 1.85192 -0.00009 0.00053 0.00064 0.00116 1.85309 A35 1.93351 0.00030 0.00018 -0.00045 -0.00027 1.93324 A36 1.92287 0.00012 -0.00028 0.00223 0.00198 1.92485 A37 1.91476 0.00010 -0.00113 0.00062 -0.00054 1.91423 A38 1.92725 -0.00009 0.00011 0.00015 0.00024 1.92749 A39 1.90725 -0.00008 0.00087 -0.00127 -0.00039 1.90687 A40 1.93406 0.00016 0.00015 0.00179 0.00195 1.93601 A41 1.92601 -0.00013 -0.00016 -0.00082 -0.00098 1.92503 A42 1.85365 0.00003 0.00024 -0.00054 -0.00031 1.85334 A43 1.90843 -0.00091 0.00091 -0.00655 -0.00580 1.90264 A44 1.90013 0.00107 -0.00010 -0.00128 -0.00183 1.89829 A45 1.86737 -0.00070 -0.00277 -0.00198 -0.00494 1.86243 A46 1.87263 0.00031 -0.00812 0.01734 0.00919 1.88182 A47 1.92419 -0.00034 0.00056 -0.02042 -0.01990 1.90430 A48 1.88967 -0.00107 0.00123 -0.01825 -0.01706 1.87261 A49 1.90321 0.00047 0.00031 -0.00010 0.00006 1.90328 A50 2.00185 0.00119 0.00824 0.02207 0.03034 2.03219 D1 -0.99023 0.00010 -0.00275 0.01575 0.01305 -0.97718 D2 -3.12544 -0.00002 0.00181 0.01417 0.01601 -3.10943 D3 1.00376 0.00039 -0.00125 0.01565 0.01441 1.01817 D4 2.18280 -0.00040 -0.00251 -0.00486 -0.00728 2.17552 D5 0.04759 -0.00052 0.00205 -0.00644 -0.00432 0.04326 D6 -2.10639 -0.00011 -0.00100 -0.00496 -0.00592 -2.11231 D7 0.00701 -0.00029 0.00315 -0.02276 -0.01963 -0.01262 D8 3.10387 0.00036 -0.00006 0.02965 0.02965 3.13352 D9 3.11461 0.00024 0.00289 -0.00065 0.00229 3.11690 D10 -0.07171 0.00089 -0.00032 0.05176 0.05157 -0.02014 D11 -3.12323 -0.00033 0.00119 0.00721 0.00837 -3.11486 D12 0.92015 -0.00013 0.00139 0.00940 0.01077 0.93092 D13 -1.09850 -0.00055 0.00312 0.00407 0.00727 -1.09122 D14 -0.96758 -0.00004 -0.00169 0.00958 0.00789 -0.95969 D15 3.07581 0.00016 -0.00149 0.01177 0.01029 3.08610 D16 1.05716 -0.00025 0.00024 0.00644 0.00679 1.06395 D17 1.15107 -0.00035 -0.00016 0.00822 0.00806 1.15913 D18 -1.08873 -0.00015 0.00004 0.01041 0.01046 -1.07827 D19 -3.10738 -0.00056 0.00178 0.00508 0.00696 -3.10041 D20 -0.96533 0.00024 -0.00032 0.00387 0.00357 -0.96176 D21 -3.10198 0.00003 0.00018 0.00112 0.00132 -3.10066 D22 1.14841 0.00009 -0.00067 0.00244 0.00178 1.15020 D23 1.06425 0.00016 -0.00020 0.00521 0.00500 1.06925 D24 -1.07240 -0.00005 0.00030 0.00246 0.00275 -1.06965 D25 -3.10520 0.00001 -0.00055 0.00378 0.00321 -3.10198 D26 -3.12082 0.00017 -0.00194 0.00414 0.00222 -3.11859 D27 1.02572 -0.00004 -0.00143 0.00139 -0.00002 1.02570 D28 -1.00708 0.00002 -0.00229 0.00272 0.00044 -1.00664 D29 0.99218 0.00035 -0.00125 0.01216 0.01083 1.00302 D30 -2.10810 -0.00025 0.00171 -0.03642 -0.03466 -2.14276 D31 3.13484 0.00001 0.00227 0.01258 0.01479 -3.13356 D32 0.03456 -0.00059 0.00523 -0.03600 -0.03071 0.00385 D33 -1.00634 0.00010 -0.00222 0.01556 0.01332 -0.99303 D34 2.17656 -0.00050 0.00074 -0.03302 -0.03218 2.14438 D35 -0.96124 0.00029 0.00086 0.01419 0.01510 -0.94614 D36 3.08513 0.00008 0.00352 0.01215 0.01566 3.10079 D37 1.06031 0.00016 0.00160 0.01483 0.01630 1.07661 D38 -3.11992 0.00034 -0.00138 0.01370 0.01237 -3.10755 D39 0.92645 0.00013 0.00128 0.01166 0.01294 0.93939 D40 -1.09837 0.00020 -0.00064 0.01434 0.01358 -1.08479 D41 1.04934 0.00036 0.00137 0.01640 0.01781 1.06715 D42 -1.18748 0.00015 0.00403 0.01436 0.01838 -1.16910 D43 3.07089 0.00023 0.00211 0.01704 0.01902 3.08991 D44 3.08499 -0.00020 0.00039 -0.00031 0.00009 3.08508 D45 -1.16962 -0.00010 0.00072 0.00052 0.00125 -1.16836 D46 0.94509 -0.00026 0.00008 0.00188 0.00199 0.94707 D47 1.06068 -0.00018 -0.00167 -0.00254 -0.00420 1.05648 D48 3.08926 -0.00007 -0.00134 -0.00171 -0.00304 3.08622 D49 -1.07922 -0.00024 -0.00198 -0.00035 -0.00231 -1.08153 D50 -1.04638 0.00002 -0.00218 0.00151 -0.00067 -1.04705 D51 0.98220 0.00013 -0.00185 0.00234 0.00049 0.98269 D52 3.09691 -0.00004 -0.00249 0.00370 0.00122 3.09813 D53 0.02789 -0.00021 -0.00134 -0.01999 -0.02134 0.00655 D54 2.24868 -0.00018 -0.00502 -0.02151 -0.02655 2.22213 D55 -2.05433 -0.00012 -0.00370 -0.02449 -0.02825 -2.08258 D56 -2.18653 -0.00021 -0.00159 -0.02111 -0.02269 -2.20922 D57 0.03426 -0.00018 -0.00528 -0.02263 -0.02791 0.00635 D58 2.01444 -0.00012 -0.00395 -0.02561 -0.02961 1.98483 D59 2.11912 0.00006 -0.00355 -0.01601 -0.01951 2.09961 D60 -1.94327 0.00009 -0.00723 -0.01753 -0.02473 -1.96800 D61 0.03691 0.00015 -0.00591 -0.02051 -0.02643 0.01048 D62 1.81372 -0.00040 -0.00052 0.00820 0.00758 1.82130 D63 -2.36252 -0.00015 0.00039 0.00971 0.01009 -2.35244 D64 -0.25917 -0.00020 0.00054 0.00575 0.00626 -0.25291 D65 -1.87077 0.00038 0.00979 0.02789 0.03773 -1.83304 D66 0.19591 0.00040 0.00909 0.02930 0.03837 0.23428 D67 2.29729 0.00055 0.00976 0.03091 0.04063 2.33792 D68 0.01436 -0.00003 0.00071 -0.00818 -0.00745 0.00691 D69 2.14695 0.00003 0.00018 -0.00639 -0.00621 2.14074 D70 -2.08804 0.00008 0.00046 -0.00648 -0.00600 -2.09404 D71 -2.12022 -0.00003 0.00049 -0.00620 -0.00569 -2.12591 D72 0.01237 0.00003 -0.00004 -0.00442 -0.00445 0.00792 D73 2.06057 0.00008 0.00024 -0.00450 -0.00425 2.05632 D74 2.11916 -0.00018 -0.00010 -0.00809 -0.00818 2.11098 D75 -2.03143 -0.00011 -0.00063 -0.00631 -0.00694 -2.03837 D76 0.01677 -0.00006 -0.00035 -0.00639 -0.00674 0.01003 D77 0.38881 0.00016 0.00469 0.01159 0.01618 0.40499 D78 2.41350 -0.00127 0.00043 -0.00198 -0.00152 2.41199 D79 -1.67857 0.00020 0.00563 0.02405 0.02953 -1.64905 D80 -0.36108 -0.00046 -0.00854 -0.02713 -0.03562 -0.39670 D81 -2.37442 0.00007 0.00180 -0.03726 -0.03549 -2.40991 D82 1.71990 -0.00101 -0.00928 -0.05260 -0.06190 1.65801 Item Value Threshold Converged? Maximum Force 0.004039 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.081036 0.001800 NO RMS Displacement 0.013318 0.001200 NO Predicted change in Energy=-2.367271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422274 -0.289743 0.127277 2 6 0 1.084891 -0.424142 0.069277 3 6 0 0.208600 2.026791 0.005513 4 6 0 -0.873907 0.970442 0.085582 5 1 0 -1.022773 -1.181080 0.206636 6 1 0 -1.905118 1.281204 0.107656 7 6 0 1.609230 0.289804 -1.208498 8 1 0 2.705128 0.198702 -1.314733 9 6 0 1.080430 1.755781 -1.250549 10 1 0 1.866341 2.520361 -1.387637 11 1 0 -0.207877 3.052146 -0.018651 12 1 0 1.411156 -1.481370 0.073507 13 6 0 1.147462 1.828488 1.229630 14 1 0 1.988460 2.540174 1.185128 15 1 0 0.592830 2.065131 2.154866 16 6 0 1.663932 0.371193 1.271874 17 1 0 2.765278 0.343439 1.256997 18 1 0 1.356538 -0.116765 2.212807 19 8 0 1.092568 -0.326442 -2.407724 20 8 0 0.297957 1.842328 -2.460871 21 6 0 0.058934 0.508557 -2.955204 22 1 0 0.191178 0.535870 -4.046992 23 1 0 -0.919246 0.158993 -2.588235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514257 0.000000 3 C 2.403988 2.603656 0.000000 4 C 1.339320 2.404584 1.514630 0.000000 5 H 1.077673 2.243674 3.441971 2.160061 0.000000 6 H 2.160344 3.442359 2.243688 1.077245 2.617475 7 C 2.499435 1.554786 2.540219 2.881646 3.330698 8 H 3.478306 2.220042 3.364166 3.919944 4.256244 9 C 2.888025 2.548337 1.552813 2.494281 3.895126 10 H 3.928028 3.376886 2.220942 3.475857 4.958765 11 H 3.351937 3.709927 1.106973 2.188139 4.316829 12 H 2.187311 1.106435 3.709172 3.351573 2.455994 13 C 2.857649 2.534694 1.555393 2.476090 3.848888 14 H 3.865115 3.293740 2.196122 3.444735 4.885970 15 H 3.269096 3.284552 2.183763 2.762535 4.116268 16 C 2.469655 1.553732 2.542177 2.864789 3.280651 17 H 3.440592 2.196260 3.307036 3.874147 4.216248 18 H 2.746549 2.182428 3.284013 3.268331 3.289165 19 O 2.953357 2.478939 3.484655 3.430088 3.469863 20 O 3.429718 3.486804 2.474887 2.935622 4.242749 21 C 3.220330 3.327161 3.330657 3.214017 3.744622 22 H 4.299125 4.320188 4.318095 4.289689 4.744992 23 H 2.796846 3.379199 3.389430 2.794603 3.101261 6 7 8 9 10 6 H 0.000000 7 C 3.881466 0.000000 8 H 4.944631 1.104797 0.000000 9 C 3.314128 1.559002 2.251279 0.000000 10 H 4.242088 2.252461 2.469611 1.105003 0.000000 11 H 2.456179 3.513993 4.278735 2.204058 2.541515 12 H 4.316325 2.195411 2.534604 3.513069 4.284389 13 C 3.297968 2.919803 3.399458 2.482150 2.800993 14 H 4.231536 3.307177 3.499344 2.715200 2.575738 15 H 3.323456 3.936632 4.470289 3.454027 3.791885 16 C 3.862854 2.482309 2.793632 2.936013 3.425331 17 H 4.900305 2.723599 2.576503 3.334848 3.541351 18 H 4.126061 3.454631 3.789690 3.946834 4.491941 19 O 4.230577 1.443898 2.017611 2.382195 3.121472 20 O 3.430122 2.387092 3.132030 1.443826 2.017768 21 C 3.719623 2.345688 3.128817 2.346245 3.125914 22 H 4.712863 3.182526 3.728118 3.177899 3.717061 23 H 3.082066 2.883397 3.841806 2.887531 3.844084 11 12 13 14 15 11 H 0.000000 12 H 4.814824 0.000000 13 C 2.211897 3.515867 0.000000 14 H 2.556383 4.212101 1.102612 0.000000 15 H 2.517838 4.192778 1.104390 1.764607 0.000000 16 C 3.515200 2.220804 1.546685 2.194839 2.190059 17 H 4.219481 2.562074 2.196235 2.331149 2.913747 18 H 4.179569 2.538057 2.189603 2.918009 2.312418 19 O 4.337474 2.755334 4.228130 4.682808 5.175576 20 O 2.771997 4.325419 3.787037 4.078982 4.630510 21 C 3.894146 3.867997 4.521056 4.999288 5.368499 22 H 4.766385 4.747222 5.516166 5.884091 6.400235 23 H 3.934354 3.899543 4.651300 5.325696 5.330736 16 17 18 19 20 16 C 0.000000 17 H 1.101796 0.000000 18 H 1.103608 1.763493 0.000000 19 O 3.788481 4.083733 4.632812 0.000000 20 O 4.238338 4.707110 5.177056 2.310367 0.000000 21 C 4.523613 5.009411 5.364992 1.437135 1.442373 22 H 5.521454 5.898756 6.400709 2.059924 2.057672 23 H 4.649546 5.328748 5.320267 2.077409 2.081206 21 22 23 21 C 0.000000 22 H 1.100107 0.000000 23 H 1.101679 1.871643 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606518 0.662368 1.472677 2 6 0 -0.727567 1.299851 0.104490 3 6 0 -0.720878 -1.303776 0.094142 4 6 0 -0.594125 -0.676883 1.467111 5 1 0 -0.550180 1.297960 2.341140 6 1 0 -0.508643 -1.319150 2.327717 7 6 0 0.423894 0.779516 -0.801461 8 1 0 0.398846 1.235449 -1.807481 9 6 0 0.432348 -0.779461 -0.803850 10 1 0 0.418644 -1.234081 -1.810908 11 1 0 -0.714360 -2.409913 0.136659 12 1 0 -0.700975 2.404862 0.153918 13 6 0 -2.036103 -0.771979 -0.543530 14 1 0 -2.144743 -1.156160 -1.571322 15 1 0 -2.898983 -1.163226 0.023955 16 6 0 -2.043799 0.774647 -0.532519 17 1 0 -2.164240 1.174827 -1.551982 18 1 0 -2.904062 1.149055 0.048614 19 8 0 1.716936 1.157618 -0.281920 20 8 0 1.722001 -1.152725 -0.272718 21 6 0 2.331144 0.009455 0.326215 22 1 0 3.393638 0.005378 0.041036 23 1 0 2.113188 0.013432 1.406112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268150 1.1693895 1.0612169 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0274197647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.009140 0.001406 -0.002216 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113950491064 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9970 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 0.000849904 -0.002241003 0.000329401 2 6 0.000439149 0.000420454 -0.001003583 3 6 0.000475746 0.000267866 0.000589505 4 6 -0.000161801 0.002462874 0.000793969 5 1 -0.000231016 -0.000387819 -0.000665873 6 1 -0.000551102 0.000172467 0.000102420 7 6 -0.000932903 0.000299304 -0.000123406 8 1 0.000600086 0.000023723 0.000132223 9 6 -0.000713130 -0.000037134 0.000527137 10 1 0.000461756 0.000197675 0.000254863 11 1 -0.000104891 0.000028976 -0.000706502 12 1 0.000137028 -0.000325335 0.000613673 13 6 -0.000125647 -0.000112680 0.000180908 14 1 0.000054230 0.000100666 0.000015145 15 1 -0.000011355 -0.000086203 0.000009548 16 6 -0.000563196 0.000221817 -0.000480362 17 1 0.000411903 0.000073069 -0.000038124 18 1 -0.000089331 -0.000175787 0.000413104 19 8 0.001469335 -0.000049557 -0.000685719 20 8 0.001193493 -0.001863566 -0.000911817 21 6 -0.002929368 0.001168755 0.000623766 22 1 0.000089332 -0.000378990 0.001386593 23 1 0.000231779 0.000220429 -0.001356870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002929368 RMS 0.000787942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002357574 RMS 0.000376701 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 7 8 9 10 DE= -1.92D-04 DEPred=-2.37D-04 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 4.2373D+00 5.3849D-01 Trust test= 8.11D-01 RLast= 1.79D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00411 0.00483 0.00622 0.00927 0.01229 Eigenvalues --- 0.01908 0.02096 0.02655 0.02975 0.03493 Eigenvalues --- 0.03939 0.04426 0.04584 0.04881 0.04925 Eigenvalues --- 0.05007 0.05183 0.05583 0.06378 0.07097 Eigenvalues --- 0.07589 0.07659 0.07908 0.07953 0.07998 Eigenvalues --- 0.08381 0.08782 0.09172 0.09397 0.10645 Eigenvalues --- 0.11437 0.12028 0.12413 0.15670 0.15999 Eigenvalues --- 0.16889 0.18557 0.21720 0.25150 0.25367 Eigenvalues --- 0.27077 0.27178 0.27547 0.28405 0.29536 Eigenvalues --- 0.29862 0.30833 0.31463 0.31491 0.31551 Eigenvalues --- 0.31581 0.31582 0.31591 0.31592 0.31611 Eigenvalues --- 0.31696 0.34458 0.36771 0.37240 0.38013 Eigenvalues --- 0.41879 0.47915 0.61111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.10644726D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84983 0.15017 Iteration 1 RMS(Cart)= 0.00810827 RMS(Int)= 0.00009687 Iteration 2 RMS(Cart)= 0.00009652 RMS(Int)= 0.00002042 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86153 0.00001 -0.00005 0.00034 0.00031 2.86184 R2 2.53095 0.00236 0.00163 0.00385 0.00549 2.53644 R3 2.03651 0.00040 0.00029 0.00087 0.00116 2.03766 R4 2.93812 -0.00011 -0.00044 -0.00080 -0.00123 2.93689 R5 2.09086 0.00035 0.00004 0.00112 0.00115 2.09201 R6 2.93613 0.00010 0.00061 -0.00110 -0.00049 2.93564 R7 2.86224 -0.00017 0.00019 -0.00091 -0.00073 2.86150 R8 2.93439 0.00005 0.00040 -0.00033 0.00007 2.93446 R9 2.09188 0.00008 0.00003 0.00050 0.00052 2.09240 R10 2.93927 0.00002 -0.00057 0.00035 -0.00022 2.93905 R11 2.03570 0.00058 0.00040 0.00103 0.00142 2.03712 R12 2.08776 0.00058 0.00055 -0.00011 0.00044 2.08821 R13 2.94609 -0.00034 -0.00004 -0.00085 -0.00090 2.94518 R14 2.72857 0.00042 0.00013 0.00036 0.00050 2.72908 R15 2.08815 0.00043 0.00023 0.00093 0.00116 2.08931 R16 2.72844 0.00030 0.00125 -0.00336 -0.00212 2.72631 R17 2.08364 0.00011 0.00019 0.00022 0.00040 2.08404 R18 2.08699 0.00000 -0.00001 0.00029 0.00028 2.08728 R19 2.92281 0.00016 -0.00017 0.00047 0.00028 2.92310 R20 2.08209 0.00041 0.00013 0.00103 0.00116 2.08325 R21 2.08552 0.00045 0.00012 0.00105 0.00117 2.08669 R22 2.71579 0.00101 -0.00123 0.00339 0.00216 2.71795 R23 2.72569 -0.00091 -0.00033 -0.00009 -0.00042 2.72527 R24 2.07890 -0.00137 -0.00021 -0.00248 -0.00269 2.07621 R25 2.08187 -0.00073 0.00048 -0.00403 -0.00355 2.07832 A1 2.00198 -0.00036 -0.00005 -0.00090 -0.00102 2.00096 A2 2.07604 0.00015 0.00056 0.00014 0.00063 2.07667 A3 2.20510 0.00021 -0.00057 0.00104 0.00040 2.20550 A4 1.90327 0.00014 -0.00016 -0.00307 -0.00324 1.90003 A5 1.95860 -0.00009 -0.00012 0.00051 0.00040 1.95900 A6 1.87114 -0.00006 0.00009 0.00135 0.00145 1.87259 A7 1.92034 0.00020 0.00050 0.00018 0.00068 1.92102 A8 1.84977 -0.00014 -0.00015 0.00197 0.00183 1.85160 A9 1.95656 -0.00004 -0.00018 -0.00093 -0.00111 1.95545 A10 1.89896 0.00000 -0.00074 0.00502 0.00427 1.90324 A11 1.95872 -0.00013 0.00015 -0.00036 -0.00020 1.95852 A12 1.87641 0.00000 -0.00040 -0.00346 -0.00387 1.87254 A13 1.93397 -0.00002 -0.00013 -0.00197 -0.00210 1.93186 A14 1.84986 -0.00016 0.00081 -0.00118 -0.00035 1.84951 A15 1.94161 0.00030 0.00032 0.00195 0.00227 1.94388 A16 2.00079 -0.00015 -0.00019 -0.00016 -0.00039 2.00040 A17 2.20632 0.00008 -0.00046 0.00022 -0.00025 2.20607 A18 2.07607 0.00007 0.00053 -0.00001 0.00051 2.07658 A19 1.95593 -0.00009 -0.00050 0.00093 0.00043 1.95636 A20 1.91726 0.00009 0.00008 -0.00072 -0.00065 1.91661 A21 1.94542 0.00014 -0.00005 -0.00083 -0.00087 1.94455 A22 1.99479 -0.00018 0.00052 -0.00237 -0.00184 1.99295 A23 1.81304 0.00002 0.00041 0.00274 0.00314 1.81619 A24 1.83129 0.00003 -0.00044 0.00038 -0.00008 1.83120 A25 1.91000 0.00038 0.00029 0.00139 0.00169 1.91169 A26 1.95942 -0.00022 0.00071 -0.00520 -0.00451 1.95491 A27 1.94265 0.00040 -0.00112 0.00934 0.00822 1.95087 A28 1.99626 -0.00025 -0.00052 -0.00184 -0.00236 1.99390 A29 1.83672 -0.00052 0.00024 -0.00391 -0.00371 1.83300 A30 1.81313 0.00021 0.00030 0.00089 0.00121 1.81434 A31 1.92447 0.00003 0.00000 0.00034 0.00034 1.92481 A32 1.90592 -0.00001 0.00006 -0.00049 -0.00043 1.90549 A33 1.92110 -0.00001 0.00035 -0.00194 -0.00160 1.91950 A34 1.85309 0.00001 -0.00017 0.00120 0.00103 1.85412 A35 1.93324 -0.00015 0.00004 0.00073 0.00078 1.93402 A36 1.92485 0.00014 -0.00030 0.00026 -0.00005 1.92480 A37 1.91423 0.00028 0.00008 0.00206 0.00214 1.91636 A38 1.92749 -0.00010 -0.00004 -0.00097 -0.00100 1.92649 A39 1.90687 -0.00002 0.00006 0.00061 0.00066 1.90753 A40 1.93601 -0.00024 -0.00029 -0.00097 -0.00125 1.93476 A41 1.92503 0.00002 0.00015 -0.00042 -0.00027 1.92476 A42 1.85334 0.00005 0.00005 -0.00039 -0.00034 1.85299 A43 1.90264 0.00012 0.00087 -0.00150 -0.00066 1.90198 A44 1.89829 0.00100 0.00028 0.00138 0.00158 1.89987 A45 1.86243 -0.00093 0.00074 -0.00853 -0.00786 1.85457 A46 1.88182 -0.00066 -0.00138 -0.01370 -0.01512 1.86671 A47 1.90430 0.00113 0.00299 0.00763 0.01064 1.91493 A48 1.87261 0.00015 0.00256 -0.00458 -0.00211 1.87050 A49 1.90328 0.00075 -0.00001 0.00566 0.00567 1.90895 A50 2.03219 -0.00054 -0.00456 0.01148 0.00693 2.03911 D1 -0.97718 -0.00003 -0.00196 -0.01291 -0.01487 -0.99205 D2 -3.10943 -0.00032 -0.00240 -0.01133 -0.01373 -3.12317 D3 1.01817 -0.00017 -0.00216 -0.01144 -0.01360 1.00458 D4 2.17552 -0.00016 0.00109 -0.03780 -0.03672 2.13880 D5 0.04326 -0.00045 0.00065 -0.03622 -0.03558 0.00769 D6 -2.11231 -0.00030 0.00089 -0.03632 -0.03544 -2.14775 D7 -0.01262 0.00016 0.00295 0.01644 0.01938 0.00676 D8 3.13352 -0.00013 -0.00445 0.00143 -0.00303 3.13049 D9 3.11690 0.00030 -0.00034 0.04346 0.04311 -3.12317 D10 -0.02014 0.00001 -0.00774 0.02846 0.02070 0.00056 D11 -3.11486 -0.00010 -0.00126 0.00343 0.00217 -3.11269 D12 0.93092 0.00014 -0.00162 0.00644 0.00481 0.93573 D13 -1.09122 -0.00004 -0.00109 0.00691 0.00582 -1.08540 D14 -0.95969 0.00001 -0.00118 0.00214 0.00096 -0.95873 D15 3.08610 0.00025 -0.00154 0.00515 0.00360 3.08969 D16 1.06395 0.00007 -0.00102 0.00562 0.00461 1.06856 D17 1.15913 -0.00001 -0.00121 0.00231 0.00110 1.16024 D18 -1.07827 0.00022 -0.00157 0.00532 0.00374 -1.07453 D19 -3.10041 0.00005 -0.00105 0.00580 0.00476 -3.09566 D20 -0.96176 -0.00027 -0.00054 0.00005 -0.00048 -0.96224 D21 -3.10066 -0.00010 -0.00020 0.00053 0.00033 -3.10033 D22 1.15020 -0.00009 -0.00027 0.00120 0.00094 1.15113 D23 1.06925 -0.00022 -0.00075 -0.00188 -0.00263 1.06662 D24 -1.06965 -0.00004 -0.00041 -0.00141 -0.00182 -1.07147 D25 -3.10198 -0.00003 -0.00048 -0.00073 -0.00121 -3.10319 D26 -3.11859 -0.00008 -0.00033 -0.00094 -0.00127 -3.11986 D27 1.02570 0.00009 0.00000 -0.00046 -0.00046 1.02524 D28 -1.00664 0.00010 -0.00007 0.00021 0.00014 -1.00649 D29 1.00302 -0.00039 -0.00163 -0.01432 -0.01594 0.98707 D30 -2.14276 -0.00012 0.00520 -0.00051 0.00468 -2.13808 D31 -3.13356 -0.00050 -0.00222 -0.01351 -0.01572 3.13391 D32 0.00385 -0.00024 0.00461 0.00030 0.00490 0.00875 D33 -0.99303 -0.00021 -0.00200 -0.01366 -0.01566 -1.00869 D34 2.14438 0.00006 0.00483 0.00014 0.00496 2.14934 D35 -0.94614 -0.00009 -0.00227 0.00658 0.00433 -0.94181 D36 3.10079 0.00011 -0.00235 0.01192 0.00958 3.11037 D37 1.07661 -0.00027 -0.00245 0.00808 0.00563 1.08224 D38 -3.10755 0.00008 -0.00186 0.00490 0.00306 -3.10449 D39 0.93939 0.00029 -0.00194 0.01024 0.00830 0.94769 D40 -1.08479 -0.00009 -0.00204 0.00640 0.00435 -1.08044 D41 1.06715 -0.00017 -0.00268 0.00437 0.00170 1.06886 D42 -1.16910 0.00003 -0.00276 0.00971 0.00695 -1.16215 D43 3.08991 -0.00034 -0.00286 0.00587 0.00300 3.09291 D44 3.08508 0.00006 -0.00001 0.00280 0.00278 3.08786 D45 -1.16836 0.00008 -0.00019 0.00416 0.00397 -1.16440 D46 0.94707 0.00024 -0.00030 0.00295 0.00263 0.94971 D47 1.05648 0.00014 0.00063 -0.00076 -0.00013 1.05635 D48 3.08622 0.00015 0.00046 0.00060 0.00106 3.08728 D49 -1.08153 0.00031 0.00035 -0.00061 -0.00027 -1.08180 D50 -1.04705 0.00009 0.00010 0.00126 0.00136 -1.04569 D51 0.98269 0.00011 -0.00007 0.00262 0.00255 0.98524 D52 3.09813 0.00026 -0.00018 0.00141 0.00121 3.09934 D53 0.00655 0.00006 0.00320 -0.00547 -0.00226 0.00429 D54 2.22213 -0.00012 0.00399 -0.01276 -0.00877 2.21336 D55 -2.08258 -0.00031 0.00424 -0.01499 -0.01073 -2.09331 D56 -2.20922 0.00025 0.00341 -0.00425 -0.00084 -2.21006 D57 0.00635 0.00007 0.00419 -0.01154 -0.00735 -0.00099 D58 1.98483 -0.00013 0.00445 -0.01377 -0.00932 1.97552 D59 2.09961 0.00030 0.00293 -0.00661 -0.00367 2.09594 D60 -1.96800 0.00012 0.00371 -0.01390 -0.01018 -1.97817 D61 0.01048 -0.00008 0.00397 -0.01613 -0.01214 -0.00166 D62 1.82130 -0.00009 -0.00114 -0.00389 -0.00501 1.81628 D63 -2.35244 -0.00011 -0.00151 -0.00156 -0.00305 -2.35549 D64 -0.25291 -0.00029 -0.00094 -0.00282 -0.00374 -0.25665 D65 -1.83304 0.00030 -0.00567 0.02575 0.02011 -1.81293 D66 0.23428 0.00066 -0.00576 0.02997 0.02422 0.25850 D67 2.33792 0.00024 -0.00610 0.02654 0.02045 2.35837 D68 0.00691 0.00006 0.00112 0.00124 0.00236 0.00927 D69 2.14074 -0.00003 0.00093 0.00077 0.00171 2.14245 D70 -2.09404 -0.00010 0.00090 -0.00056 0.00035 -2.09370 D71 -2.12591 0.00013 0.00085 0.00163 0.00249 -2.12343 D72 0.00792 0.00004 0.00067 0.00117 0.00183 0.00975 D73 2.05632 -0.00003 0.00064 -0.00017 0.00047 2.05679 D74 2.11098 0.00013 0.00123 -0.00045 0.00077 2.11175 D75 -2.03837 0.00004 0.00104 -0.00092 0.00012 -2.03825 D76 0.01003 -0.00004 0.00101 -0.00226 -0.00124 0.00878 D77 0.40499 0.00046 -0.00243 0.01971 0.01720 0.42219 D78 2.41199 -0.00014 0.00023 0.00361 0.00393 2.41591 D79 -1.64905 -0.00050 -0.00443 0.01375 0.00932 -1.63972 D80 -0.39670 -0.00069 0.00535 -0.03170 -0.02632 -0.42302 D81 -2.40991 0.00045 0.00533 -0.00957 -0.00424 -2.41414 D82 1.65801 0.00052 0.00929 -0.02444 -0.01515 1.64285 Item Value Threshold Converged? Maximum Force 0.002358 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.074746 0.001800 NO RMS Displacement 0.008108 0.001200 NO Predicted change in Energy=-9.325530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420206 -0.291948 0.122136 2 6 0 1.087544 -0.423731 0.069315 3 6 0 0.208753 2.027182 0.005443 4 6 0 -0.872992 0.971286 0.094012 5 1 0 -1.021578 -1.185834 0.167083 6 1 0 -1.905257 1.281384 0.112621 7 6 0 1.609773 0.289191 -1.209105 8 1 0 2.705983 0.200060 -1.316226 9 6 0 1.081246 1.754794 -1.249907 10 1 0 1.870169 2.518416 -1.379784 11 1 0 -0.208357 3.052467 -0.023064 12 1 0 1.416283 -1.480821 0.075857 13 6 0 1.147548 1.830947 1.229796 14 1 0 1.988597 2.542861 1.184652 15 1 0 0.591964 2.067643 2.154624 16 6 0 1.663127 0.373181 1.272194 17 1 0 2.765121 0.346124 1.258605 18 1 0 1.355159 -0.114482 2.213821 19 8 0 1.088951 -0.327377 -2.406686 20 8 0 0.310368 1.840611 -2.466366 21 6 0 0.049551 0.506496 -2.947933 22 1 0 0.186630 0.522498 -4.037915 23 1 0 -0.928661 0.168910 -2.575517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514420 0.000000 3 C 2.405737 2.604483 0.000000 4 C 1.342225 2.406322 1.514243 0.000000 5 H 1.078286 2.244717 3.444316 2.163466 0.000000 6 H 2.163525 3.444729 2.244268 1.077997 2.621263 7 C 2.496145 1.554135 2.541378 2.885739 3.315659 8 H 3.476208 2.219951 3.364721 3.923344 4.244481 9 C 2.885483 2.546833 1.552850 2.497808 3.882913 10 H 3.924248 3.371738 2.218213 3.477156 4.947369 11 H 3.354263 3.711045 1.107250 2.187867 4.319801 12 H 2.188208 1.107046 3.710684 3.354689 2.457336 13 C 2.862071 2.536512 1.555276 2.472166 3.864639 14 H 3.868775 3.294927 2.196430 3.442097 4.898956 15 H 3.274625 3.286497 2.183453 2.755760 4.139921 16 C 2.470892 1.553474 2.540783 2.859675 3.295366 17 H 3.441658 2.195758 3.306265 3.870784 4.228168 18 H 2.749284 2.183153 3.282972 3.261463 3.314485 19 O 2.945123 2.477875 3.483829 3.433546 3.437378 20 O 3.432475 3.487252 2.480922 2.951542 4.227115 21 C 3.206791 3.323633 3.325697 3.212560 3.703326 22 H 4.282242 4.310027 4.314315 4.289176 4.696826 23 H 2.783567 3.378083 3.377609 2.788062 3.060362 6 7 8 9 10 6 H 0.000000 7 C 3.884179 0.000000 8 H 4.947161 1.105032 0.000000 9 C 3.316594 1.558524 2.249748 0.000000 10 H 4.243979 2.250863 2.465238 1.105616 0.000000 11 H 2.456545 3.513970 4.278069 2.202766 2.538930 12 H 4.320157 2.195793 2.535071 3.512706 4.280046 13 C 3.296925 2.922140 3.401579 2.481758 2.793689 14 H 4.231155 3.309472 3.501106 2.715035 2.567285 15 H 3.320255 3.938718 4.472554 3.453709 3.785372 16 C 3.860415 2.483293 2.795968 2.934013 3.417291 17 H 4.899022 2.725373 2.579648 3.333529 3.532829 18 H 4.122353 3.456038 3.792742 3.945457 4.484571 19 O 4.230875 1.444164 2.020417 2.381938 3.124638 20 O 3.445708 2.382449 3.123012 1.442702 2.018182 21 C 3.713316 2.346282 3.132571 2.346472 3.133937 22 H 4.709443 3.175206 3.722727 3.176772 3.726077 23 H 3.068782 2.885342 3.846742 2.883053 3.844919 11 12 13 14 15 11 H 0.000000 12 H 4.816632 0.000000 13 C 2.213650 3.517329 0.000000 14 H 2.558297 4.212717 1.102825 0.000000 15 H 2.520460 4.194326 1.104538 1.765577 0.000000 16 C 3.515497 2.220243 1.546836 2.195701 2.190268 17 H 4.220017 2.560466 2.195922 2.331118 2.913604 18 H 4.180647 2.538012 2.190001 2.919230 2.312496 19 O 4.334513 2.756918 4.229160 4.684584 5.175776 20 O 2.776219 4.326414 3.789799 4.079159 4.635125 21 C 3.886302 3.867905 4.518095 4.998493 5.363532 22 H 4.761910 4.737980 5.512185 5.882530 6.395257 23 H 3.917749 3.905145 4.642566 5.318356 5.318996 16 17 18 19 20 16 C 0.000000 17 H 1.102410 0.000000 18 H 1.104229 1.764253 0.000000 19 O 3.788748 4.086258 4.633063 0.000000 20 O 4.237940 4.704754 5.178622 2.304327 0.000000 21 C 4.520052 5.009491 5.360403 1.438279 1.442149 22 H 5.513583 5.893458 6.391823 2.048751 2.054872 23 H 4.643702 5.326905 5.313558 2.084602 2.083673 21 22 23 21 C 0.000000 22 H 1.098685 0.000000 23 H 1.099799 1.872834 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598054 0.673714 1.468332 2 6 0 -0.724829 1.301987 0.096227 3 6 0 -0.723062 -1.302489 0.102109 4 6 0 -0.601909 -0.668500 1.471894 5 1 0 -0.505022 1.315095 2.330118 6 1 0 -0.513097 -1.306148 2.336530 7 6 0 0.425444 0.774699 -0.806090 8 1 0 0.400816 1.223529 -1.815566 9 6 0 0.429460 -0.783809 -0.800115 10 1 0 0.406164 -1.241685 -1.806193 11 1 0 -0.714374 -2.408646 0.150529 12 1 0 -0.698523 2.407943 0.137689 13 6 0 -2.038332 -0.773371 -0.537408 14 1 0 -2.148385 -1.163024 -1.563216 15 1 0 -2.900808 -1.160188 0.034005 16 6 0 -2.042858 0.773454 -0.533643 17 1 0 -2.165113 1.168021 -1.555738 18 1 0 -2.902287 1.152271 0.047046 19 8 0 1.718796 1.151862 -0.285901 20 8 0 1.723663 -1.152452 -0.279991 21 6 0 2.326017 0.004984 0.334261 22 1 0 3.386554 0.009520 0.047295 23 1 0 2.103148 0.004016 1.411240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269578 1.1695430 1.0619552 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0595088441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002337 -0.000424 0.000872 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114009046888 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9970 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 -0.000432467 0.000881026 -0.000406973 2 6 -0.000056715 0.000119532 -0.000703910 3 6 0.000038992 0.000266864 0.001483326 4 6 0.000544567 -0.001039654 -0.001298626 5 1 0.000012689 0.000139224 0.000510758 6 1 -0.000047564 -0.000075507 0.000482399 7 6 -0.000636271 -0.000079792 0.000135813 8 1 0.000370854 -0.000203630 -0.000119219 9 6 0.000001496 -0.000108990 0.000668801 10 1 0.000194338 0.000211311 -0.000079320 11 1 -0.000032806 -0.000067412 -0.000522361 12 1 -0.000000367 -0.000063725 0.000596970 13 6 -0.000022298 -0.000081719 0.000057603 14 1 -0.000027598 -0.000033719 0.000100435 15 1 0.000103906 -0.000055208 -0.000024659 16 6 -0.000042616 0.000229544 -0.000164855 17 1 0.000168039 0.000045022 -0.000000213 18 1 -0.000061776 -0.000064851 0.000087913 19 8 0.000954448 -0.000663339 0.000267652 20 8 -0.000357944 -0.000604006 -0.000775922 21 6 0.000093857 0.001371193 0.000479836 22 1 -0.000965413 -0.000017089 0.000138932 23 1 0.000200647 -0.000105075 -0.000914379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483326 RMS 0.000480790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001100966 RMS 0.000217498 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 7 8 9 10 11 DE= -5.86D-05 DEPred=-9.33D-05 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 4.2373D+00 3.3713D-01 Trust test= 6.28D-01 RLast= 1.12D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00388 0.00498 0.00718 0.01053 0.01200 Eigenvalues --- 0.01919 0.02094 0.02729 0.03043 0.03575 Eigenvalues --- 0.03953 0.04455 0.04592 0.04881 0.04882 Eigenvalues --- 0.05034 0.05226 0.05672 0.06363 0.07308 Eigenvalues --- 0.07564 0.07690 0.07945 0.07978 0.08015 Eigenvalues --- 0.08352 0.08896 0.09196 0.09792 0.10498 Eigenvalues --- 0.11284 0.11916 0.12369 0.15668 0.15996 Eigenvalues --- 0.16762 0.18471 0.21691 0.25112 0.25233 Eigenvalues --- 0.27069 0.27211 0.27518 0.28390 0.29606 Eigenvalues --- 0.29869 0.30811 0.31463 0.31474 0.31548 Eigenvalues --- 0.31572 0.31582 0.31586 0.31591 0.31608 Eigenvalues --- 0.31719 0.34038 0.36348 0.37100 0.37962 Eigenvalues --- 0.40942 0.48074 0.63754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.94068184D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72588 0.27213 0.00199 Iteration 1 RMS(Cart)= 0.00497655 RMS(Int)= 0.00005032 Iteration 2 RMS(Cart)= 0.00004218 RMS(Int)= 0.00002054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86184 0.00003 -0.00009 0.00014 0.00005 2.86189 R2 2.53644 -0.00100 -0.00148 0.00039 -0.00107 2.53536 R3 2.03766 -0.00010 -0.00031 0.00031 -0.00001 2.03766 R4 2.93689 0.00001 0.00033 -0.00093 -0.00060 2.93629 R5 2.09201 0.00006 -0.00032 0.00062 0.00030 2.09231 R6 2.93564 0.00006 0.00014 0.00046 0.00059 2.93623 R7 2.86150 0.00002 0.00020 -0.00018 0.00004 2.86155 R8 2.93446 0.00004 -0.00001 0.00076 0.00075 2.93521 R9 2.09240 -0.00004 -0.00014 0.00008 -0.00006 2.09234 R10 2.93905 -0.00001 0.00005 -0.00068 -0.00063 2.93842 R11 2.03712 0.00003 -0.00038 0.00072 0.00034 2.03746 R12 2.08821 0.00040 -0.00011 0.00123 0.00111 2.08932 R13 2.94518 0.00017 0.00025 0.00010 0.00034 2.94553 R14 2.72908 0.00013 -0.00014 0.00013 -0.00001 2.72906 R15 2.08931 0.00029 -0.00031 0.00101 0.00070 2.09001 R16 2.72631 0.00063 0.00060 0.00037 0.00097 2.72729 R17 2.08404 -0.00005 -0.00011 -0.00002 -0.00013 2.08391 R18 2.08728 -0.00008 -0.00008 -0.00014 -0.00022 2.08706 R19 2.92310 -0.00027 -0.00008 -0.00051 -0.00060 2.92250 R20 2.08325 0.00017 -0.00032 0.00081 0.00050 2.08375 R21 2.08669 0.00012 -0.00032 0.00079 0.00047 2.08716 R22 2.71795 0.00110 -0.00061 0.00339 0.00278 2.72073 R23 2.72527 -0.00064 0.00011 -0.00195 -0.00184 2.72343 R24 2.07621 -0.00026 0.00073 -0.00163 -0.00090 2.07532 R25 2.07832 -0.00046 0.00098 -0.00180 -0.00082 2.07750 A1 2.00096 0.00008 0.00028 -0.00039 -0.00009 2.00087 A2 2.07667 0.00004 -0.00016 0.00036 0.00011 2.07678 A3 2.20550 -0.00011 -0.00012 0.00019 -0.00001 2.20549 A4 1.90003 0.00000 0.00089 -0.00067 0.00022 1.90025 A5 1.95900 0.00004 -0.00011 0.00003 -0.00009 1.95891 A6 1.87259 -0.00007 -0.00040 0.00032 -0.00008 1.87252 A7 1.92102 0.00017 -0.00018 0.00425 0.00407 1.92508 A8 1.85160 0.00009 -0.00050 0.00031 -0.00019 1.85141 A9 1.95545 -0.00023 0.00030 -0.00427 -0.00396 1.95149 A10 1.90324 -0.00022 -0.00118 -0.00010 -0.00127 1.90197 A11 1.95852 0.00007 0.00006 -0.00032 -0.00028 1.95824 A12 1.87254 0.00010 0.00106 -0.00053 0.00054 1.87308 A13 1.93186 -0.00014 0.00057 -0.00324 -0.00267 1.92919 A14 1.84951 0.00009 0.00011 0.00003 0.00014 1.84965 A15 1.94388 0.00010 -0.00062 0.00421 0.00359 1.94747 A16 2.00040 0.00017 0.00010 0.00045 0.00055 2.00094 A17 2.20607 -0.00020 0.00006 -0.00040 -0.00048 2.20559 A18 2.07658 0.00003 -0.00013 0.00029 0.00001 2.07659 A19 1.95636 0.00004 -0.00012 -0.00043 -0.00055 1.95581 A20 1.91661 -0.00023 0.00018 -0.00171 -0.00153 1.91508 A21 1.94455 0.00025 0.00024 0.00248 0.00271 1.94725 A22 1.99295 0.00010 0.00051 -0.00014 0.00036 1.99331 A23 1.81619 -0.00019 -0.00086 -0.00042 -0.00128 1.81491 A24 1.83120 0.00005 0.00002 0.00054 0.00057 1.83177 A25 1.91169 0.00004 -0.00046 0.00190 0.00144 1.91313 A26 1.95491 -0.00007 0.00125 -0.00153 -0.00028 1.95462 A27 1.95087 0.00005 -0.00227 0.00134 -0.00094 1.94993 A28 1.99390 0.00007 0.00064 -0.00066 -0.00002 1.99387 A29 1.83300 -0.00007 0.00102 -0.00194 -0.00089 1.83211 A30 1.81434 -0.00001 -0.00033 0.00086 0.00053 1.81487 A31 1.92481 0.00010 -0.00009 0.00067 0.00058 1.92539 A32 1.90549 0.00007 0.00012 0.00072 0.00084 1.90633 A33 1.91950 -0.00013 0.00044 -0.00169 -0.00124 1.91826 A34 1.85412 -0.00005 -0.00028 0.00015 -0.00013 1.85398 A35 1.93402 0.00004 -0.00021 0.00026 0.00004 1.93406 A36 1.92480 -0.00003 0.00001 -0.00003 -0.00002 1.92479 A37 1.91636 0.00010 -0.00058 0.00211 0.00152 1.91789 A38 1.92649 -0.00001 0.00027 -0.00005 0.00022 1.92671 A39 1.90753 -0.00004 -0.00018 -0.00061 -0.00079 1.90674 A40 1.93476 0.00006 0.00034 -0.00058 -0.00024 1.93452 A41 1.92476 -0.00014 0.00008 -0.00085 -0.00076 1.92399 A42 1.85299 0.00003 0.00009 -0.00013 -0.00004 1.85296 A43 1.90198 -0.00013 0.00019 -0.00055 -0.00035 1.90163 A44 1.89987 0.00021 -0.00043 0.00187 0.00147 1.90134 A45 1.85457 -0.00004 0.00217 -0.00281 -0.00062 1.85395 A46 1.86671 0.00056 0.00413 -0.00431 -0.00018 1.86653 A47 1.91493 0.00006 -0.00288 0.00441 0.00153 1.91646 A48 1.87050 0.00001 0.00061 0.00268 0.00331 1.87382 A49 1.90895 0.00033 -0.00155 0.00432 0.00276 1.91171 A50 2.03911 -0.00085 -0.00196 -0.00446 -0.00642 2.03269 D1 -0.99205 -0.00001 0.00405 -0.00353 0.00051 -0.99154 D2 -3.12317 -0.00026 0.00373 -0.00846 -0.00473 -3.12790 D3 1.00458 0.00005 0.00370 -0.00334 0.00036 1.00494 D4 2.13880 0.00018 0.01008 0.01099 0.02107 2.15987 D5 0.00769 -0.00007 0.00976 0.00606 0.01582 0.02351 D6 -2.14775 0.00024 0.00973 0.01119 0.02092 -2.12684 D7 0.00676 -0.00026 -0.00527 0.00207 -0.00321 0.00355 D8 3.13049 0.00015 0.00077 0.02544 0.02621 -3.12649 D9 -3.12317 -0.00047 -0.01182 -0.01371 -0.02553 3.13448 D10 0.00056 -0.00006 -0.00578 0.00966 0.00388 0.00444 D11 -3.11269 -0.00001 -0.00061 0.00175 0.00114 -3.11155 D12 0.93573 0.00000 -0.00134 0.00363 0.00230 0.93803 D13 -1.08540 -0.00006 -0.00161 0.00255 0.00093 -1.08447 D14 -0.95873 0.00015 -0.00028 0.00410 0.00383 -0.95490 D15 3.08969 0.00017 -0.00101 0.00599 0.00498 3.09468 D16 1.06856 0.00010 -0.00128 0.00490 0.00362 1.07218 D17 1.16024 0.00002 -0.00032 0.00154 0.00122 1.16145 D18 -1.07453 0.00004 -0.00105 0.00342 0.00238 -1.07215 D19 -3.09566 -0.00003 -0.00132 0.00234 0.00101 -3.09465 D20 -0.96224 0.00013 0.00012 0.00288 0.00300 -0.95924 D21 -3.10033 0.00000 -0.00009 0.00223 0.00213 -3.09820 D22 1.15113 0.00000 -0.00026 0.00277 0.00251 1.15364 D23 1.06662 0.00014 0.00071 0.00241 0.00312 1.06974 D24 -1.07147 0.00001 0.00049 0.00176 0.00225 -1.06921 D25 -3.10319 0.00001 0.00033 0.00231 0.00263 -3.10056 D26 -3.11986 0.00028 0.00034 0.00537 0.00570 -3.11416 D27 1.02524 0.00015 0.00013 0.00471 0.00484 1.03007 D28 -1.00649 0.00014 -0.00004 0.00526 0.00522 -1.00128 D29 0.98707 0.00023 0.00435 -0.00322 0.00113 0.98821 D30 -2.13808 -0.00014 -0.00121 -0.02472 -0.02593 -2.16401 D31 3.13391 -0.00005 0.00428 -0.00764 -0.00335 3.13055 D32 0.00875 -0.00042 -0.00128 -0.02914 -0.03042 -0.02167 D33 -1.00869 0.00019 0.00427 -0.00294 0.00133 -1.00736 D34 2.14934 -0.00018 -0.00130 -0.02444 -0.02574 2.12360 D35 -0.94181 0.00003 -0.00122 0.00330 0.00206 -0.93974 D36 3.11037 -0.00004 -0.00266 0.00385 0.00118 3.11155 D37 1.08224 -0.00001 -0.00158 0.00288 0.00130 1.08354 D38 -3.10449 0.00018 -0.00086 0.00594 0.00506 -3.09943 D39 0.94769 0.00011 -0.00230 0.00648 0.00418 0.95187 D40 -1.08044 0.00014 -0.00122 0.00552 0.00430 -1.07614 D41 1.06886 0.00008 -0.00050 0.00266 0.00215 1.07101 D42 -1.16215 0.00001 -0.00194 0.00320 0.00127 -1.16088 D43 3.09291 0.00004 -0.00086 0.00224 0.00139 3.09430 D44 3.08786 -0.00014 -0.00076 0.00234 0.00159 3.08944 D45 -1.16440 -0.00010 -0.00109 0.00333 0.00225 -1.16215 D46 0.94971 -0.00017 -0.00073 0.00270 0.00199 0.95169 D47 1.05635 0.00003 0.00004 0.00268 0.00272 1.05907 D48 3.08728 0.00007 -0.00028 0.00367 0.00338 3.09067 D49 -1.08180 0.00000 0.00008 0.00304 0.00312 -1.07868 D50 -1.04569 0.00008 -0.00037 0.00423 0.00386 -1.04183 D51 0.98524 0.00012 -0.00070 0.00522 0.00452 0.98976 D52 3.09934 0.00005 -0.00034 0.00459 0.00426 3.10360 D53 0.00429 -0.00001 0.00066 -0.00352 -0.00286 0.00143 D54 2.21336 -0.00003 0.00246 -0.00453 -0.00207 2.21129 D55 -2.09331 -0.00005 0.00300 -0.00498 -0.00199 -2.09530 D56 -2.21006 0.00004 0.00028 -0.00141 -0.00113 -2.21119 D57 -0.00099 0.00003 0.00207 -0.00242 -0.00035 -0.00134 D58 1.97552 0.00001 0.00261 -0.00287 -0.00026 1.97526 D59 2.09594 0.00019 0.00104 -0.00116 -0.00012 2.09582 D60 -1.97817 0.00018 0.00284 -0.00217 0.00066 -1.97751 D61 -0.00166 0.00015 0.00338 -0.00262 0.00075 -0.00091 D62 1.81628 -0.00013 0.00136 -0.00160 -0.00024 1.81604 D63 -2.35549 -0.00006 0.00082 -0.00106 -0.00025 -2.35574 D64 -0.25665 -0.00001 0.00101 -0.00118 -0.00017 -0.25681 D65 -1.81293 -0.00007 -0.00559 0.00445 -0.00115 -1.81408 D66 0.25850 -0.00005 -0.00671 0.00625 -0.00046 0.25804 D67 2.35837 -0.00001 -0.00569 0.00504 -0.00064 2.35773 D68 0.00927 -0.00002 -0.00063 -0.00310 -0.00373 0.00554 D69 2.14245 0.00007 -0.00046 -0.00212 -0.00257 2.13987 D70 -2.09370 0.00005 -0.00008 -0.00315 -0.00324 -2.09694 D71 -2.12343 -0.00009 -0.00067 -0.00297 -0.00364 -2.12707 D72 0.00975 0.00000 -0.00049 -0.00199 -0.00249 0.00726 D73 2.05679 -0.00001 -0.00012 -0.00303 -0.00315 2.05364 D74 2.11175 -0.00003 -0.00020 -0.00330 -0.00349 2.10826 D75 -2.03825 0.00006 -0.00002 -0.00232 -0.00234 -2.04059 D76 0.00878 0.00004 0.00035 -0.00336 -0.00300 0.00578 D77 0.42219 -0.00001 -0.00475 0.00439 -0.00033 0.42186 D78 2.41591 0.00024 -0.00107 0.00418 0.00308 2.41900 D79 -1.63972 -0.00040 -0.00261 -0.00145 -0.00406 -1.64378 D80 -0.42302 0.00008 0.00729 -0.00677 0.00050 -0.42252 D81 -2.41414 -0.00054 0.00123 -0.00176 -0.00052 -2.41467 D82 1.64285 0.00030 0.00428 -0.00087 0.00341 1.64626 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.034775 0.001800 NO RMS Displacement 0.004977 0.001200 NO Predicted change in Energy=-3.972185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420728 -0.292260 0.120000 2 6 0 1.087048 -0.424222 0.067600 3 6 0 0.208433 2.026847 0.004519 4 6 0 -0.873119 0.970469 0.090015 5 1 0 -1.021527 -1.185257 0.185485 6 1 0 -1.904751 1.281174 0.130757 7 6 0 1.609809 0.287259 -1.211017 8 1 0 2.706511 0.196453 -1.317774 9 6 0 1.083119 1.753776 -1.249647 10 1 0 1.873399 2.516859 -1.377560 11 1 0 -0.209448 3.051630 -0.029051 12 1 0 1.415840 -1.481403 0.080546 13 6 0 1.144838 1.830887 1.230323 14 1 0 1.984788 2.544188 1.188398 15 1 0 0.587479 2.064455 2.154741 16 6 0 1.662477 0.374111 1.270016 17 1 0 2.764771 0.348955 1.255704 18 1 0 1.355922 -0.114730 2.211787 19 8 0 1.090317 -0.326958 -2.410374 20 8 0 0.313245 1.841502 -2.467216 21 6 0 0.051444 0.509819 -2.952061 22 1 0 0.188187 0.524971 -4.041618 23 1 0 -0.928337 0.171335 -2.585916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514447 0.000000 3 C 2.405709 2.604550 0.000000 4 C 1.341656 2.405810 1.514265 0.000000 5 H 1.078282 2.244807 3.444294 2.162937 0.000000 6 H 2.162899 3.444303 2.244440 1.078175 2.620374 7 C 2.496103 1.553817 2.543138 2.885202 3.323018 8 H 3.476443 2.219720 3.367372 3.923610 4.250550 9 C 2.885091 2.545354 1.553247 2.497024 3.889351 10 H 3.923882 3.369984 2.218641 3.476846 4.952713 11 H 3.353871 3.711036 1.107218 2.187662 4.319341 12 H 2.188286 1.107205 3.710987 3.354265 2.457533 13 C 2.862091 2.537869 1.554943 2.472402 3.857712 14 H 3.869550 3.297511 2.196508 3.442480 4.894131 15 H 3.272729 3.286219 2.183699 2.755584 4.126439 16 C 2.471099 1.553788 2.539146 2.859597 3.288117 17 H 3.442148 2.196394 3.303884 3.870317 4.223177 18 H 2.750196 2.183030 3.282547 3.263158 3.302150 19 O 2.947414 2.479884 3.485660 3.433706 3.454713 20 O 3.432978 3.486770 2.480890 2.950523 4.240248 21 C 3.209958 3.326148 3.326768 3.212668 3.724076 22 H 4.284590 4.312145 4.315932 4.288966 4.717700 23 H 2.791875 3.384909 3.383123 2.793254 3.087019 6 7 8 9 10 6 H 0.000000 7 C 3.891061 0.000000 8 H 4.953644 1.105621 0.000000 9 C 3.325091 1.558706 2.250621 0.000000 10 H 4.251629 2.251295 2.466157 1.105984 0.000000 11 H 2.456441 3.514041 4.279679 2.201138 2.538249 12 H 4.319799 2.198619 2.536993 3.513758 4.280365 13 C 3.288042 2.925598 3.406316 2.481936 2.793279 14 H 4.224017 3.315347 3.509079 2.716951 2.568519 15 H 3.304732 3.941054 4.476391 3.454278 3.786212 16 C 3.853023 2.483112 2.796109 2.930501 3.412553 17 H 4.892746 2.724419 2.578651 3.328402 3.525398 18 H 4.112325 3.455668 3.791929 3.943001 4.480675 19 O 4.244274 1.444158 2.019856 2.382602 3.125255 20 O 3.461637 2.382181 3.123319 1.443218 2.019292 21 C 3.731681 2.347183 3.133445 2.347338 3.134770 22 H 4.728736 3.176448 3.724139 3.178989 3.728910 23 H 3.092803 2.888940 3.849797 2.887159 3.848550 11 12 13 14 15 11 H 0.000000 12 H 4.816841 0.000000 13 C 2.215926 3.516630 0.000000 14 H 2.560147 4.213836 1.102757 0.000000 15 H 2.525580 4.190653 1.104423 1.765342 0.000000 16 C 3.515792 2.217791 1.546520 2.195400 2.189891 17 H 4.219126 2.559457 2.195666 2.330654 2.914070 18 H 4.183010 2.532503 2.189350 2.917643 2.311408 19 O 4.333006 2.764668 4.232486 4.689852 5.178028 20 O 2.771690 4.329954 3.789915 4.080605 4.635450 21 C 3.882377 3.875983 4.520294 5.001987 5.365039 22 H 4.758447 4.746041 5.514885 5.887112 6.397211 23 H 3.917965 3.916213 4.649284 5.325615 5.324981 16 17 18 19 20 16 C 0.000000 17 H 1.102673 0.000000 18 H 1.104479 1.764640 0.000000 19 O 3.790005 4.086659 4.634648 0.000000 20 O 4.235631 4.700831 5.177556 2.304190 0.000000 21 C 4.521037 5.009322 5.362560 1.439749 1.441177 22 H 5.514504 5.893335 6.393583 2.049532 2.056121 23 H 4.649908 5.331851 5.321431 2.086642 2.084483 21 22 23 21 C 0.000000 22 H 1.098210 0.000000 23 H 1.099366 1.868356 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599615 0.673164 1.468403 2 6 0 -0.724192 1.302374 0.096498 3 6 0 -0.723920 -1.302173 0.100913 4 6 0 -0.601993 -0.668488 1.470794 5 1 0 -0.528418 1.313925 2.332722 6 1 0 -0.536915 -1.306431 2.337544 7 6 0 0.427781 0.776792 -0.804095 8 1 0 0.404762 1.227909 -1.813234 9 6 0 0.428946 -0.781910 -0.800643 10 1 0 0.405251 -1.238242 -1.807818 11 1 0 -0.710460 -2.408266 0.148950 12 1 0 -0.704016 2.408561 0.139458 13 6 0 -2.039074 -0.773407 -0.538325 14 1 0 -2.150548 -1.164092 -1.563513 15 1 0 -2.901824 -1.157962 0.033979 16 6 0 -2.040854 0.773111 -0.536384 17 1 0 -2.160641 1.166537 -1.559495 18 1 0 -2.901454 1.153432 0.042060 19 8 0 1.721733 1.151540 -0.283667 20 8 0 1.722969 -1.152646 -0.280128 21 6 0 2.327721 0.001613 0.335463 22 1 0 3.388449 0.006723 0.051042 23 1 0 2.109397 0.000304 1.412931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270445 1.1687671 1.0613666 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0061105516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000314 0.000559 0.000217 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114038469064 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9970 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 -0.000111143 0.000304805 0.000743798 2 6 -0.000057293 -0.000028049 -0.000918713 3 6 0.000030916 0.000140284 0.000139216 4 6 0.000210863 -0.000325508 0.000635084 5 1 -0.000006040 0.000080697 -0.000297243 6 1 -0.000021557 -0.000086055 -0.000470810 7 6 -0.000293176 -0.000085279 0.000130324 8 1 0.000142700 -0.000112427 -0.000082756 9 6 0.000032622 -0.000201987 0.000362114 10 1 0.000013892 0.000050010 -0.000136803 11 1 0.000024239 -0.000036253 -0.000211687 12 1 -0.000029806 0.000021159 0.000179888 13 6 -0.000142887 -0.000059735 -0.000103361 14 1 -0.000026635 0.000021295 0.000055818 15 1 0.000040824 -0.000004098 -0.000006427 16 6 0.000018218 0.000099044 0.000157572 17 1 0.000029062 0.000002350 -0.000046650 18 1 0.000012307 -0.000049980 0.000020200 19 8 0.000235761 -0.000200263 0.000274972 20 8 -0.000260396 -0.000165839 -0.000677776 21 6 0.000578587 0.000498243 0.000702338 22 1 -0.000616212 0.000239098 -0.000046893 23 1 0.000195153 -0.000101509 -0.000402205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918713 RMS 0.000279308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529353 RMS 0.000120456 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 7 8 9 10 11 12 DE= -2.94D-05 DEPred=-3.97D-05 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 4.2373D+00 2.2177D-01 Trust test= 7.41D-01 RLast= 7.39D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00355 0.00685 0.00904 0.01228 0.01255 Eigenvalues --- 0.01996 0.02091 0.02727 0.02928 0.03410 Eigenvalues --- 0.03947 0.04311 0.04602 0.04729 0.04967 Eigenvalues --- 0.05016 0.05221 0.05763 0.06534 0.07469 Eigenvalues --- 0.07494 0.07850 0.07959 0.07970 0.08066 Eigenvalues --- 0.08600 0.08999 0.09225 0.09427 0.10469 Eigenvalues --- 0.10980 0.12036 0.12352 0.15684 0.15993 Eigenvalues --- 0.16846 0.18418 0.21622 0.25164 0.25693 Eigenvalues --- 0.27121 0.27211 0.27554 0.28462 0.29655 Eigenvalues --- 0.29876 0.30797 0.31173 0.31465 0.31510 Eigenvalues --- 0.31552 0.31582 0.31587 0.31591 0.31604 Eigenvalues --- 0.31653 0.32945 0.36011 0.37331 0.38113 Eigenvalues --- 0.39510 0.48229 0.63476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-7.58717244D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77531 0.20006 0.03158 -0.00694 Iteration 1 RMS(Cart)= 0.00335840 RMS(Int)= 0.00001347 Iteration 2 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86189 -0.00001 -0.00002 0.00006 0.00005 2.86194 R2 2.53536 -0.00037 0.00003 -0.00134 -0.00131 2.53406 R3 2.03766 -0.00008 -0.00004 -0.00024 -0.00029 2.03737 R4 2.93629 -0.00013 0.00019 -0.00091 -0.00073 2.93556 R5 2.09231 -0.00003 -0.00010 0.00014 0.00005 2.09236 R6 2.93623 0.00013 -0.00015 0.00102 0.00088 2.93711 R7 2.86155 0.00003 0.00000 0.00006 0.00005 2.86160 R8 2.93521 -0.00001 -0.00019 0.00069 0.00050 2.93572 R9 2.09234 -0.00004 0.00000 -0.00017 -0.00017 2.09216 R10 2.93842 -0.00008 0.00017 -0.00065 -0.00047 2.93794 R11 2.03746 -0.00002 -0.00013 0.00014 0.00001 2.03747 R12 2.08932 0.00016 -0.00029 0.00121 0.00093 2.09025 R13 2.94553 0.00005 -0.00005 0.00038 0.00033 2.94586 R14 2.72906 -0.00018 -0.00002 -0.00022 -0.00024 2.72883 R15 2.09001 0.00006 -0.00020 0.00067 0.00048 2.09049 R16 2.72729 0.00026 -0.00022 0.00113 0.00091 2.72819 R17 2.08391 -0.00001 0.00001 -0.00022 -0.00021 2.08370 R18 2.08706 -0.00003 0.00004 -0.00031 -0.00027 2.08679 R19 2.92250 0.00002 0.00014 -0.00018 -0.00004 2.92246 R20 2.08375 0.00003 -0.00015 0.00040 0.00026 2.08401 R21 2.08716 0.00004 -0.00014 0.00044 0.00030 2.08746 R22 2.72073 0.00024 -0.00062 0.00262 0.00201 2.72274 R23 2.72343 -0.00053 0.00044 -0.00233 -0.00189 2.72154 R24 2.07532 -0.00003 0.00028 -0.00120 -0.00092 2.07440 R25 2.07750 -0.00028 0.00025 -0.00102 -0.00077 2.07673 A1 2.00087 0.00004 0.00005 0.00003 0.00006 2.00093 A2 2.07678 0.00003 -0.00007 -0.00007 -0.00017 2.07660 A3 2.20549 -0.00007 0.00002 0.00016 0.00014 2.20563 A4 1.90025 0.00011 0.00004 0.00130 0.00134 1.90159 A5 1.95891 0.00001 0.00002 -0.00011 -0.00010 1.95881 A6 1.87252 -0.00014 -0.00002 -0.00098 -0.00101 1.87151 A7 1.92508 0.00000 -0.00095 0.00377 0.00281 1.92789 A8 1.85141 0.00004 0.00000 -0.00042 -0.00042 1.85099 A9 1.95149 -0.00002 0.00093 -0.00360 -0.00267 1.94882 A10 1.90197 0.00001 0.00021 -0.00083 -0.00062 1.90136 A11 1.95824 0.00005 0.00006 -0.00014 -0.00008 1.95817 A12 1.87308 -0.00007 -0.00001 -0.00008 -0.00008 1.87299 A13 1.92919 -0.00011 0.00066 -0.00351 -0.00286 1.92634 A14 1.84965 0.00005 -0.00006 0.00011 0.00005 1.84970 A15 1.94747 0.00008 -0.00088 0.00447 0.00360 1.95106 A16 2.00094 0.00006 -0.00010 0.00062 0.00053 2.00147 A17 2.20559 -0.00009 0.00014 -0.00043 -0.00028 2.20531 A18 2.07659 0.00004 -0.00004 -0.00016 -0.00019 2.07640 A19 1.95581 0.00003 0.00014 -0.00036 -0.00022 1.95559 A20 1.91508 -0.00004 0.00036 -0.00160 -0.00125 1.91383 A21 1.94725 0.00005 -0.00058 0.00278 0.00219 1.94945 A22 1.99331 0.00006 -0.00006 0.00075 0.00069 1.99400 A23 1.81491 -0.00008 0.00019 -0.00199 -0.00180 1.81311 A24 1.83177 -0.00001 -0.00011 0.00068 0.00057 1.83235 A25 1.91313 0.00000 -0.00038 0.00163 0.00125 1.91438 A26 1.95462 0.00002 0.00014 0.00001 0.00015 1.95477 A27 1.94993 -0.00007 0.00006 -0.00125 -0.00118 1.94875 A28 1.99387 0.00005 0.00009 0.00023 0.00032 1.99420 A29 1.83211 0.00005 0.00028 -0.00055 -0.00027 1.83184 A30 1.81487 -0.00005 -0.00016 -0.00031 -0.00048 1.81440 A31 1.92539 0.00001 -0.00014 0.00054 0.00040 1.92579 A32 1.90633 0.00002 -0.00018 0.00094 0.00076 1.90710 A33 1.91826 -0.00002 0.00030 -0.00123 -0.00093 1.91733 A34 1.85398 -0.00003 0.00001 -0.00035 -0.00034 1.85365 A35 1.93406 -0.00001 -0.00003 0.00010 0.00007 1.93413 A36 1.92479 0.00002 0.00002 0.00006 0.00008 1.92487 A37 1.91789 -0.00003 -0.00040 0.00140 0.00100 1.91888 A38 1.92671 -0.00001 -0.00002 0.00009 0.00006 1.92677 A39 1.90674 0.00000 0.00016 -0.00080 -0.00064 1.90610 A40 1.93452 0.00003 0.00010 -0.00020 -0.00010 1.93442 A41 1.92399 0.00002 0.00017 -0.00055 -0.00038 1.92361 A42 1.85296 0.00000 0.00001 -0.00001 0.00000 1.85296 A43 1.90163 -0.00013 0.00005 -0.00129 -0.00123 1.90040 A44 1.90134 -0.00016 -0.00038 0.00016 -0.00023 1.90111 A45 1.85395 0.00025 0.00030 0.00044 0.00074 1.85469 A46 1.86653 0.00049 0.00048 0.00392 0.00440 1.87093 A47 1.91646 -0.00014 -0.00074 -0.00082 -0.00156 1.91490 A48 1.87382 -0.00029 -0.00081 -0.00007 -0.00089 1.87293 A49 1.91171 0.00016 -0.00076 0.00381 0.00305 1.91476 A50 2.03269 -0.00041 0.00148 -0.00673 -0.00525 2.02745 D1 -0.99154 0.00010 0.00034 0.00281 0.00315 -0.98838 D2 -3.12790 0.00001 0.00151 -0.00281 -0.00129 -3.12919 D3 1.00494 0.00013 0.00035 0.00246 0.00281 1.00775 D4 2.15987 -0.00013 -0.00388 -0.00906 -0.01293 2.14694 D5 0.02351 -0.00021 -0.00271 -0.01467 -0.01738 0.00613 D6 -2.12684 -0.00010 -0.00387 -0.00941 -0.01327 -2.14011 D7 0.00355 -0.00010 0.00011 -0.00575 -0.00564 -0.00209 D8 -3.12649 -0.00031 -0.00561 -0.00916 -0.01476 -3.14126 D9 3.13448 0.00014 0.00469 0.00714 0.01183 -3.13687 D10 0.00444 -0.00007 -0.00102 0.00373 0.00271 0.00715 D11 -3.11155 -0.00002 -0.00025 0.00156 0.00131 -3.11024 D12 0.93803 -0.00009 -0.00056 0.00211 0.00156 0.93959 D13 -1.08447 -0.00008 -0.00030 0.00062 0.00032 -1.08414 D14 -0.95490 0.00007 -0.00083 0.00476 0.00393 -0.95097 D15 3.09468 0.00000 -0.00114 0.00532 0.00418 3.09886 D16 1.07218 0.00001 -0.00088 0.00383 0.00295 1.07513 D17 1.16145 0.00006 -0.00025 0.00229 0.00205 1.16350 D18 -1.07215 0.00000 -0.00055 0.00285 0.00229 -1.06986 D19 -3.09465 0.00001 -0.00030 0.00136 0.00106 -3.09358 D20 -0.95924 -0.00004 -0.00064 0.00353 0.00289 -0.95635 D21 -3.09820 -0.00004 -0.00048 0.00278 0.00230 -3.09590 D22 1.15364 -0.00003 -0.00057 0.00321 0.00264 1.15627 D23 1.06974 0.00004 -0.00060 0.00435 0.00375 1.07349 D24 -1.06921 0.00004 -0.00044 0.00360 0.00316 -1.06605 D25 -3.10056 0.00005 -0.00054 0.00404 0.00350 -3.09706 D26 -3.11416 0.00006 -0.00124 0.00663 0.00540 -3.10876 D27 1.03007 0.00005 -0.00108 0.00588 0.00481 1.03488 D28 -1.00128 0.00006 -0.00117 0.00632 0.00515 -0.99613 D29 0.98821 -0.00001 0.00021 0.00196 0.00217 0.99038 D30 -2.16401 0.00019 0.00547 0.00509 0.01057 -2.15344 D31 3.13055 -0.00011 0.00124 -0.00318 -0.00194 3.12861 D32 -0.02167 0.00008 0.00650 -0.00005 0.00645 -0.01522 D33 -1.00736 -0.00004 0.00018 0.00228 0.00246 -1.00490 D34 2.12360 0.00016 0.00544 0.00542 0.01086 2.13446 D35 -0.93974 0.00008 -0.00047 0.00326 0.00280 -0.93694 D36 3.11155 0.00001 -0.00039 0.00166 0.00127 3.11282 D37 1.08354 0.00011 -0.00032 0.00285 0.00254 1.08608 D38 -3.09943 0.00009 -0.00113 0.00633 0.00520 -3.09422 D39 0.95187 0.00002 -0.00105 0.00473 0.00367 0.95554 D40 -1.07614 0.00012 -0.00098 0.00592 0.00494 -1.07120 D41 1.07101 0.00003 -0.00040 0.00284 0.00243 1.07344 D42 -1.16088 -0.00004 -0.00033 0.00123 0.00090 -1.15998 D43 3.09430 0.00006 -0.00025 0.00243 0.00217 3.09647 D44 3.08944 0.00001 -0.00042 0.00301 0.00258 3.09203 D45 -1.16215 0.00000 -0.00059 0.00345 0.00285 -1.15929 D46 0.95169 0.00002 -0.00050 0.00335 0.00285 0.95454 D47 1.05907 0.00001 -0.00064 0.00394 0.00331 1.06238 D48 3.09067 -0.00001 -0.00081 0.00438 0.00358 3.09424 D49 -1.07868 0.00002 -0.00071 0.00429 0.00358 -1.07510 D50 -1.04183 0.00007 -0.00091 0.00562 0.00471 -1.03712 D51 0.98976 0.00005 -0.00108 0.00606 0.00498 0.99475 D52 3.10360 0.00008 -0.00098 0.00596 0.00498 3.10859 D53 0.00143 0.00001 0.00055 -0.00395 -0.00340 -0.00197 D54 2.21129 0.00007 0.00050 -0.00241 -0.00191 2.20937 D55 -2.09530 0.00006 0.00051 -0.00301 -0.00249 -2.09779 D56 -2.21119 -0.00004 0.00012 -0.00273 -0.00261 -2.21380 D57 -0.00134 0.00002 0.00007 -0.00119 -0.00112 -0.00246 D58 1.97526 0.00001 0.00008 -0.00178 -0.00170 1.97356 D59 2.09582 0.00004 -0.00002 -0.00111 -0.00113 2.09470 D60 -1.97751 0.00010 -0.00007 0.00043 0.00036 -1.97715 D61 -0.00091 0.00009 -0.00005 -0.00017 -0.00022 -0.00113 D62 1.81604 -0.00003 0.00023 -0.00023 0.00000 1.81605 D63 -2.35574 -0.00003 0.00020 -0.00040 -0.00020 -2.35594 D64 -0.25681 0.00000 0.00017 -0.00017 0.00001 -0.25681 D65 -1.81408 -0.00007 0.00003 0.00009 0.00011 -1.81397 D66 0.25804 -0.00007 -0.00023 0.00105 0.00083 0.25886 D67 2.35773 -0.00002 -0.00008 0.00093 0.00085 2.35858 D68 0.00554 -0.00001 0.00073 -0.00542 -0.00469 0.00085 D69 2.13987 -0.00003 0.00049 -0.00449 -0.00400 2.13588 D70 -2.09694 0.00000 0.00068 -0.00496 -0.00429 -2.10122 D71 -2.12707 -0.00001 0.00072 -0.00533 -0.00461 -2.13168 D72 0.00726 -0.00003 0.00048 -0.00440 -0.00392 0.00335 D73 2.05364 0.00000 0.00067 -0.00488 -0.00421 2.04943 D74 2.10826 0.00002 0.00071 -0.00499 -0.00429 2.10398 D75 -2.04059 0.00000 0.00047 -0.00407 -0.00359 -2.04419 D76 0.00578 0.00003 0.00066 -0.00454 -0.00389 0.00190 D77 0.42186 0.00006 -0.00024 0.00098 0.00075 0.42261 D78 2.41900 0.00008 -0.00080 0.00290 0.00210 2.42110 D79 -1.64378 -0.00020 0.00089 -0.00336 -0.00247 -1.64625 D80 -0.42252 0.00003 0.00029 -0.00135 -0.00106 -0.42358 D81 -2.41467 -0.00051 -0.00002 -0.00601 -0.00604 -2.42071 D82 1.64626 0.00010 -0.00082 -0.00007 -0.00089 1.64537 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.020755 0.001800 NO RMS Displacement 0.003358 0.001200 NO Predicted change in Energy=-1.801323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420377 -0.292185 0.124498 2 6 0 1.087259 -0.424647 0.068703 3 6 0 0.208762 2.026603 0.005383 4 6 0 -0.872465 0.969814 0.090407 5 1 0 -1.021536 -1.185425 0.180157 6 1 0 -1.904658 1.279964 0.119774 7 6 0 1.609051 0.284619 -1.211071 8 1 0 2.705866 0.191310 -1.319573 9 6 0 1.084617 1.752172 -1.248000 10 1 0 1.875982 2.514556 -1.375568 11 1 0 -0.209684 3.050864 -0.033620 12 1 0 1.415849 -1.481844 0.086566 13 6 0 1.143856 1.831593 1.232020 14 1 0 1.982227 2.546711 1.192362 15 1 0 0.585391 2.062354 2.156306 16 6 0 1.664488 0.375845 1.269418 17 1 0 2.766925 0.352999 1.252166 18 1 0 1.361419 -0.113819 2.212073 19 8 0 1.088820 -0.328107 -2.410720 20 8 0 0.314775 1.842204 -2.465989 21 6 0 0.050515 0.512136 -2.950953 22 1 0 0.181437 0.529783 -4.040697 23 1 0 -0.928801 0.172358 -2.585984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514472 0.000000 3 C 2.405573 2.604688 0.000000 4 C 1.340965 2.405310 1.514294 0.000000 5 H 1.078131 2.244598 3.444024 2.162251 0.000000 6 H 2.162121 3.443818 2.244348 1.078183 2.619484 7 C 2.497004 1.553431 2.544618 2.884659 3.319116 8 H 3.477428 2.219595 3.370362 3.924101 4.247130 9 C 2.885854 2.544063 1.553514 2.496715 3.886513 10 H 3.924444 3.368519 2.219177 3.476963 4.950328 11 H 3.353411 3.711025 1.107126 2.187563 4.318674 12 H 2.188254 1.107229 3.711180 3.353658 2.457126 13 C 2.860745 2.539120 1.554692 2.472144 3.859758 14 H 3.869389 3.300386 2.196499 3.442409 4.896528 15 H 3.268587 3.285594 2.183940 2.754438 4.127401 16 C 2.470580 1.554251 2.538095 2.859895 3.292229 17 H 3.441917 2.196951 3.301457 3.869794 4.227101 18 H 2.750379 2.183074 3.283216 3.265880 3.309909 19 O 2.950644 2.481303 3.486649 3.433202 3.449817 20 O 3.436087 3.487121 2.480509 2.950553 4.237258 21 C 3.213576 3.327270 3.325444 3.211110 3.719523 22 H 4.287967 4.314930 4.314161 4.286066 4.712185 23 H 2.796607 3.386485 3.383409 2.793238 3.082809 6 7 8 9 10 6 H 0.000000 7 C 3.886903 0.000000 8 H 4.951144 1.106112 0.000000 9 C 3.321077 1.558879 2.251635 0.000000 10 H 4.248941 2.251872 2.467654 1.106238 0.000000 11 H 2.456125 3.513730 4.281490 2.199212 2.537411 12 H 4.319081 2.200360 2.537876 3.514205 4.280277 13 C 3.291629 2.928861 3.411895 2.481999 2.793200 14 H 4.226460 3.321567 3.518719 2.718890 2.570328 15 H 3.310580 3.943025 4.480954 3.454669 3.787380 16 C 3.857190 2.482785 2.796676 2.927101 3.408044 17 H 4.895433 2.722661 2.577540 3.322450 3.517257 18 H 4.121603 3.455140 3.791196 3.940895 4.477086 19 O 4.236768 1.444033 2.018722 2.383169 3.126004 20 O 3.453718 2.382445 3.123626 1.443697 2.019515 21 C 3.720434 2.346910 3.132925 2.346722 3.134303 22 H 4.714243 3.178831 3.727174 3.179485 3.730110 23 H 3.082242 2.888543 3.849021 2.887882 3.849390 11 12 13 14 15 11 H 0.000000 12 H 4.816871 0.000000 13 C 2.218228 3.516377 0.000000 14 H 2.561577 4.215783 1.102648 0.000000 15 H 2.530824 4.187460 1.104281 1.764919 0.000000 16 C 3.516554 2.216296 1.546498 2.195348 2.189824 17 H 4.218047 2.559429 2.195677 2.330601 2.915210 18 H 4.186493 2.528287 2.189170 2.916099 2.311073 19 O 4.330608 2.770288 4.235197 4.695206 5.179331 20 O 2.766286 4.333267 3.789824 4.081698 4.635441 21 C 3.876039 3.881574 4.520357 5.003805 5.364081 22 H 4.750315 4.754442 5.515660 5.890310 6.396468 23 H 3.913756 3.921262 4.650390 5.327995 5.324864 16 17 18 19 20 16 C 0.000000 17 H 1.102809 0.000000 18 H 1.104636 1.764876 0.000000 19 O 3.790826 4.086157 4.635779 0.000000 20 O 4.233817 4.696323 5.177428 2.304876 0.000000 21 C 4.520510 5.007036 5.363500 1.440811 1.440176 22 H 5.515475 5.893250 6.395602 2.053325 2.054248 23 H 4.650879 5.331268 5.324318 2.086139 2.085489 21 22 23 21 C 0.000000 22 H 1.097723 0.000000 23 H 1.098959 1.864556 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602759 0.673388 1.468847 2 6 0 -0.724732 1.302619 0.096689 3 6 0 -0.723786 -1.302064 0.101468 4 6 0 -0.600819 -0.667574 1.470916 5 1 0 -0.521448 1.314220 2.332033 6 1 0 -0.523820 -1.305258 2.336888 7 6 0 0.428296 0.778778 -0.802903 8 1 0 0.406570 1.232024 -1.811654 9 6 0 0.427704 -0.780101 -0.801322 10 1 0 0.403151 -1.235627 -1.809120 11 1 0 -0.704623 -2.407973 0.149679 12 1 0 -0.709571 2.408886 0.140279 13 6 0 -2.040088 -0.774984 -0.536188 14 1 0 -2.154189 -1.168098 -1.560040 15 1 0 -2.902016 -1.157297 0.038577 16 6 0 -2.040310 0.771514 -0.538037 17 1 0 -2.157954 1.162498 -1.562477 18 1 0 -2.901933 1.153776 0.037900 19 8 0 1.722722 1.152209 -0.283056 20 8 0 1.722308 -1.152666 -0.282233 21 6 0 2.327479 -0.000514 0.334548 22 1 0 3.388792 0.000415 0.054176 23 1 0 2.110900 -0.000281 1.411954 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268811 1.1686248 1.0611954 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9972000238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000149 -0.000057 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114053344176 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9970 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 0.000213455 -0.000477950 -0.000603623 2 6 0.000019516 -0.000020541 0.000054122 3 6 0.000149676 0.000017567 -0.000071951 4 6 -0.000191731 0.000452820 0.000301897 5 1 -0.000041540 -0.000005617 0.000208291 6 1 -0.000042911 -0.000024503 -0.000067582 7 6 -0.000027309 0.000033303 0.000107555 8 1 -0.000016222 0.000007032 0.000043445 9 6 0.000043897 -0.000181431 0.000124458 10 1 -0.000072957 -0.000078485 -0.000083487 11 1 0.000050152 0.000019131 0.000121063 12 1 -0.000033490 0.000040482 -0.000095157 13 6 -0.000128614 -0.000012845 -0.000292035 14 1 0.000018231 0.000059150 0.000032049 15 1 -0.000039973 0.000012542 0.000021415 16 6 0.000107456 0.000007912 0.000281532 17 1 -0.000051233 -0.000002278 -0.000056495 18 1 0.000047281 -0.000020950 -0.000029723 19 8 -0.000334041 0.000307855 -0.000032823 20 8 -0.000065872 -0.000034801 -0.000282276 21 6 0.000531055 -0.000124605 0.000605472 22 1 -0.000144466 0.000048306 -0.000213486 23 1 0.000009640 -0.000022093 -0.000072660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605472 RMS 0.000186874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397028 RMS 0.000072645 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 7 8 9 10 11 12 13 DE= -1.49D-05 DEPred=-1.80D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 4.2373D+00 1.3876D-01 Trust test= 8.26D-01 RLast= 4.63D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00392 0.00674 0.00843 0.01250 0.01440 Eigenvalues --- 0.02033 0.02108 0.02728 0.03085 0.03554 Eigenvalues --- 0.03973 0.04347 0.04594 0.04749 0.04967 Eigenvalues --- 0.05010 0.05209 0.05735 0.06576 0.07484 Eigenvalues --- 0.07509 0.07829 0.07934 0.08006 0.08140 Eigenvalues --- 0.08464 0.08613 0.09050 0.09315 0.10495 Eigenvalues --- 0.10920 0.12075 0.12341 0.15694 0.15997 Eigenvalues --- 0.16969 0.18476 0.21743 0.25252 0.25882 Eigenvalues --- 0.27116 0.27231 0.27725 0.28440 0.29656 Eigenvalues --- 0.29871 0.30820 0.31430 0.31491 0.31508 Eigenvalues --- 0.31574 0.31583 0.31591 0.31591 0.31620 Eigenvalues --- 0.31750 0.33428 0.36287 0.37347 0.37956 Eigenvalues --- 0.39728 0.48477 0.63199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.91999223D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84325 0.12021 -0.00734 -0.00067 0.04455 Iteration 1 RMS(Cart)= 0.00131477 RMS(Int)= 0.00000629 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86194 -0.00005 -0.00004 -0.00007 -0.00011 2.86183 R2 2.53406 0.00040 0.00049 0.00000 0.00048 2.53454 R3 2.03737 0.00004 0.00008 -0.00004 0.00004 2.03741 R4 2.93556 -0.00015 0.00006 -0.00073 -0.00067 2.93489 R5 2.09236 -0.00005 -0.00006 -0.00009 -0.00014 2.09222 R6 2.93711 0.00012 0.00004 0.00036 0.00040 2.93751 R7 2.86160 0.00003 0.00008 -0.00003 0.00004 2.86164 R8 2.93572 -0.00001 0.00001 -0.00017 -0.00015 2.93556 R9 2.09216 -0.00001 0.00001 -0.00008 -0.00006 2.09210 R10 2.93794 -0.00016 -0.00006 -0.00062 -0.00068 2.93727 R11 2.03747 0.00003 0.00004 0.00001 0.00005 2.03752 R12 2.09025 -0.00002 -0.00004 0.00011 0.00007 2.09032 R13 2.94586 -0.00013 -0.00004 -0.00045 -0.00048 2.94537 R14 2.72883 -0.00012 0.00005 -0.00018 -0.00013 2.72869 R15 2.09049 -0.00010 -0.00008 -0.00013 -0.00021 2.09027 R16 2.72819 0.00007 0.00029 0.00017 0.00046 2.72865 R17 2.08370 0.00005 0.00007 0.00010 0.00017 2.08387 R18 2.08679 0.00004 0.00003 0.00007 0.00011 2.08690 R19 2.92246 0.00010 -0.00004 0.00009 0.00006 2.92251 R20 2.08401 -0.00005 -0.00007 -0.00002 -0.00009 2.08391 R21 2.08746 -0.00003 -0.00008 0.00003 -0.00005 2.08741 R22 2.72274 -0.00039 -0.00087 -0.00090 -0.00179 2.72095 R23 2.72154 -0.00016 0.00028 -0.00082 -0.00054 2.72100 R24 2.07440 0.00020 0.00023 -0.00033 -0.00010 2.07429 R25 2.07673 -0.00003 0.00045 -0.00050 -0.00005 2.07668 A1 2.00093 -0.00004 0.00002 0.00006 0.00008 2.00101 A2 2.07660 0.00005 0.00016 0.00015 0.00033 2.07693 A3 2.20563 -0.00001 -0.00021 -0.00019 -0.00039 2.20525 A4 1.90159 -0.00004 -0.00012 -0.00048 -0.00060 1.90099 A5 1.95881 -0.00004 -0.00003 -0.00005 -0.00008 1.95872 A6 1.87151 0.00008 0.00012 0.00068 0.00080 1.87231 A7 1.92789 0.00001 -0.00047 0.00022 -0.00025 1.92764 A8 1.85099 -0.00005 -0.00005 -0.00021 -0.00025 1.85074 A9 1.94882 0.00004 0.00056 -0.00017 0.00038 1.94920 A10 1.90136 -0.00001 -0.00026 0.00009 -0.00018 1.90118 A11 1.95817 -0.00001 0.00007 0.00033 0.00040 1.95857 A12 1.87299 0.00004 0.00004 -0.00055 -0.00051 1.87248 A13 1.92634 0.00007 0.00060 -0.00014 0.00046 1.92679 A14 1.84970 -0.00003 0.00024 0.00026 0.00051 1.85021 A15 1.95106 -0.00005 -0.00070 0.00001 -0.00069 1.95037 A16 2.00147 -0.00007 -0.00014 -0.00006 -0.00020 2.00127 A17 2.20531 0.00000 -0.00006 -0.00019 -0.00024 2.20507 A18 2.07640 0.00007 0.00016 0.00026 0.00044 2.07684 A19 1.95559 -0.00004 -0.00011 0.00020 0.00009 1.95568 A20 1.91383 0.00011 0.00030 -0.00015 0.00016 1.91399 A21 1.94945 -0.00005 -0.00042 -0.00028 -0.00072 1.94873 A22 1.99400 -0.00003 0.00011 0.00016 0.00027 1.99427 A23 1.81311 0.00006 0.00031 0.00003 0.00035 1.81346 A24 1.83235 -0.00006 -0.00024 0.00001 -0.00022 1.83213 A25 1.91438 -0.00001 -0.00024 0.00040 0.00017 1.91454 A26 1.95477 0.00003 0.00039 0.00025 0.00064 1.95541 A27 1.94875 0.00000 -0.00047 0.00032 -0.00016 1.94859 A28 1.99420 -0.00004 -0.00010 -0.00017 -0.00027 1.99393 A29 1.83184 0.00003 0.00031 -0.00012 0.00021 1.83204 A30 1.81440 -0.00002 0.00009 -0.00075 -0.00066 1.81373 A31 1.92579 -0.00003 -0.00010 0.00021 0.00011 1.92590 A32 1.90710 -0.00004 -0.00011 -0.00026 -0.00037 1.90673 A33 1.91733 0.00010 0.00036 0.00006 0.00043 1.91776 A34 1.85365 0.00001 -0.00004 -0.00022 -0.00026 1.85339 A35 1.93413 -0.00003 -0.00003 0.00031 0.00027 1.93441 A36 1.92487 -0.00001 -0.00010 -0.00012 -0.00022 1.92465 A37 1.91888 -0.00009 -0.00028 -0.00009 -0.00037 1.91851 A38 1.92677 0.00000 0.00002 -0.00054 -0.00052 1.92625 A39 1.90610 0.00001 0.00012 0.00012 0.00023 1.90633 A40 1.93442 0.00001 -0.00001 -0.00016 -0.00017 1.93425 A41 1.92361 0.00008 0.00014 0.00059 0.00073 1.92434 A42 1.85296 -0.00001 0.00003 0.00010 0.00013 1.85309 A43 1.90040 0.00005 0.00049 -0.00082 -0.00031 1.90009 A44 1.90111 -0.00016 -0.00001 -0.00095 -0.00091 1.90021 A45 1.85469 0.00013 0.00047 0.00039 0.00088 1.85557 A46 1.87093 0.00009 -0.00043 0.00228 0.00186 1.87279 A47 1.91490 -0.00003 0.00061 -0.00079 -0.00019 1.91472 A48 1.87293 -0.00009 0.00087 -0.00240 -0.00153 1.87140 A49 1.91476 0.00003 -0.00083 0.00156 0.00074 1.91550 A50 2.02745 -0.00010 -0.00060 -0.00096 -0.00156 2.02589 D1 -0.98838 -0.00005 -0.00044 -0.00228 -0.00273 -0.99111 D2 -3.12919 0.00000 0.00026 -0.00219 -0.00193 -3.13111 D3 1.00775 -0.00008 -0.00050 -0.00241 -0.00291 1.00485 D4 2.14694 0.00007 0.00319 0.00059 0.00378 2.15071 D5 0.00613 0.00012 0.00390 0.00068 0.00458 0.01071 D6 -2.14011 0.00004 0.00314 0.00046 0.00360 -2.13651 D7 -0.00209 0.00009 0.00103 0.00297 0.00400 0.00191 D8 -3.14126 0.00003 0.00017 0.00177 0.00194 -3.13932 D9 -3.13687 -0.00003 -0.00292 -0.00014 -0.00306 -3.13993 D10 0.00715 -0.00010 -0.00377 -0.00135 -0.00513 0.00202 D11 -3.11024 0.00006 -0.00071 0.00027 -0.00044 -3.11069 D12 0.93959 0.00004 -0.00102 0.00001 -0.00100 0.93858 D13 -1.08414 0.00008 -0.00066 0.00026 -0.00041 -1.08455 D14 -0.95097 -0.00001 -0.00115 0.00003 -0.00112 -0.95209 D15 3.09886 -0.00003 -0.00145 -0.00023 -0.00168 3.09718 D16 1.07513 0.00001 -0.00110 0.00002 -0.00109 1.07404 D17 1.16350 0.00001 -0.00077 -0.00018 -0.00096 1.16254 D18 -1.06986 -0.00001 -0.00108 -0.00044 -0.00152 -1.07137 D19 -3.09358 0.00003 -0.00072 -0.00019 -0.00092 -3.09451 D20 -0.95635 -0.00002 -0.00070 0.00087 0.00017 -0.95618 D21 -3.09590 0.00002 -0.00051 0.00150 0.00098 -3.09491 D22 1.15627 0.00003 -0.00063 0.00162 0.00099 1.15727 D23 1.07349 -0.00005 -0.00081 0.00055 -0.00026 1.07323 D24 -1.06605 -0.00001 -0.00062 0.00117 0.00055 -1.06550 D25 -3.09706 0.00000 -0.00073 0.00129 0.00056 -3.09651 D26 -3.10876 -0.00005 -0.00110 0.00059 -0.00051 -3.10927 D27 1.03488 -0.00001 -0.00091 0.00121 0.00030 1.03518 D28 -0.99613 0.00000 -0.00102 0.00133 0.00031 -0.99582 D29 0.99038 -0.00007 -0.00017 -0.00230 -0.00246 0.98792 D30 -2.15344 -0.00001 0.00063 -0.00119 -0.00056 -2.15400 D31 3.12861 0.00000 0.00046 -0.00219 -0.00173 3.12688 D32 -0.01522 0.00006 0.00125 -0.00108 0.00017 -0.01505 D33 -1.00490 -0.00005 -0.00034 -0.00236 -0.00270 -1.00760 D34 2.13446 0.00001 0.00045 -0.00125 -0.00080 2.13366 D35 -0.93694 -0.00006 -0.00138 -0.00010 -0.00148 -0.93842 D36 3.11282 -0.00003 -0.00136 -0.00038 -0.00174 3.11108 D37 1.08608 -0.00002 -0.00142 0.00019 -0.00122 1.08486 D38 -3.09422 -0.00007 -0.00169 -0.00048 -0.00217 -3.09639 D39 0.95554 -0.00004 -0.00167 -0.00076 -0.00243 0.95311 D40 -1.07120 -0.00004 -0.00173 -0.00019 -0.00191 -1.07311 D41 1.07344 -0.00004 -0.00133 -0.00057 -0.00190 1.07155 D42 -1.15998 -0.00001 -0.00131 -0.00085 -0.00216 -1.16214 D43 3.09647 0.00000 -0.00137 -0.00028 -0.00164 3.09483 D44 3.09203 0.00003 -0.00059 0.00139 0.00080 3.09283 D45 -1.15929 0.00000 -0.00076 0.00109 0.00033 -1.15896 D46 0.95454 0.00002 -0.00072 0.00082 0.00010 0.95464 D47 1.06238 0.00005 -0.00042 0.00143 0.00100 1.06338 D48 3.09424 0.00001 -0.00060 0.00113 0.00053 3.09478 D49 -1.07510 0.00004 -0.00056 0.00086 0.00029 -1.07481 D50 -1.03712 0.00001 -0.00091 0.00143 0.00052 -1.03660 D51 0.99475 -0.00003 -0.00108 0.00113 0.00005 0.99479 D52 3.10859 0.00000 -0.00104 0.00085 -0.00019 3.10839 D53 -0.00197 0.00003 0.00169 0.00066 0.00235 0.00038 D54 2.20937 0.00005 0.00194 0.00120 0.00314 2.21251 D55 -2.09779 0.00002 0.00219 0.00014 0.00234 -2.09545 D56 -2.21380 0.00002 0.00150 0.00038 0.00188 -2.21192 D57 -0.00246 0.00003 0.00175 0.00092 0.00267 0.00021 D58 1.97356 0.00000 0.00200 -0.00013 0.00187 1.97543 D59 2.09470 0.00000 0.00121 0.00026 0.00146 2.09616 D60 -1.97715 0.00001 0.00147 0.00079 0.00225 -1.97490 D61 -0.00113 -0.00002 0.00172 -0.00026 0.00145 0.00032 D62 1.81605 0.00006 -0.00011 -0.00181 -0.00191 1.81413 D63 -2.35594 0.00003 -0.00027 -0.00169 -0.00197 -2.35791 D64 -0.25681 -0.00001 -0.00011 -0.00149 -0.00160 -0.25841 D65 -1.81397 -0.00001 -0.00254 0.00133 -0.00122 -1.81519 D66 0.25886 0.00000 -0.00288 0.00190 -0.00098 0.25788 D67 2.35858 -0.00004 -0.00282 0.00132 -0.00150 2.35709 D68 0.00085 0.00001 0.00110 -0.00054 0.00056 0.00142 D69 2.13588 -0.00004 0.00092 -0.00138 -0.00046 2.13542 D70 -2.10122 0.00000 0.00104 -0.00100 0.00005 -2.10118 D71 -2.13168 0.00000 0.00100 -0.00105 -0.00005 -2.13173 D72 0.00335 -0.00005 0.00082 -0.00190 -0.00108 0.00227 D73 2.04943 -0.00001 0.00094 -0.00151 -0.00057 2.04886 D74 2.10398 0.00001 0.00113 -0.00089 0.00024 2.10421 D75 -2.04419 -0.00003 0.00095 -0.00174 -0.00079 -2.04497 D76 0.00190 0.00000 0.00107 -0.00135 -0.00028 0.00162 D77 0.42261 0.00007 -0.00158 0.00294 0.00137 0.42398 D78 2.42110 0.00007 -0.00055 0.00144 0.00090 2.42200 D79 -1.64625 -0.00002 -0.00119 0.00128 0.00010 -1.64615 D80 -0.42358 -0.00003 0.00289 -0.00309 -0.00021 -0.42379 D81 -2.42071 -0.00016 0.00273 -0.00479 -0.00205 -2.42275 D82 1.64537 0.00002 0.00344 -0.00298 0.00046 1.64583 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.006992 0.001800 NO RMS Displacement 0.001315 0.001200 NO Predicted change in Energy=-3.273942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420614 -0.291584 0.121534 2 6 0 1.087010 -0.424385 0.067846 3 6 0 0.209265 2.027233 0.005450 4 6 0 -0.872397 0.970879 0.090750 5 1 0 -1.022239 -1.184394 0.179434 6 1 0 -1.904590 1.281040 0.121081 7 6 0 1.609827 0.285476 -1.210750 8 1 0 2.706837 0.192730 -1.318139 9 6 0 1.084345 1.752367 -1.248278 10 1 0 1.875081 2.514916 -1.377773 11 1 0 -0.208311 3.051850 -0.032559 12 1 0 1.415174 -1.481649 0.084828 13 6 0 1.143861 1.831336 1.231872 14 1 0 1.982391 2.546451 1.193015 15 1 0 0.584981 2.062025 2.155992 16 6 0 1.663953 0.375369 1.269466 17 1 0 2.766332 0.352287 1.252009 18 1 0 1.360809 -0.114821 2.211790 19 8 0 1.090684 -0.327600 -2.410607 20 8 0 0.313312 1.841283 -2.465883 21 6 0 0.051360 0.510593 -2.949542 22 1 0 0.179744 0.529798 -4.039508 23 1 0 -0.927099 0.168658 -2.584372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514414 0.000000 3 C 2.405647 2.604757 0.000000 4 C 1.341219 2.405528 1.514316 0.000000 5 H 1.078153 2.244771 3.444041 2.162295 0.000000 6 H 2.162251 3.443977 2.244673 1.078212 2.619219 7 C 2.496131 1.553077 2.544491 2.885328 3.319774 8 H 3.476804 2.219375 3.369740 3.924462 4.247964 9 C 2.884272 2.543706 1.553432 2.496510 3.885952 10 H 3.923593 3.369030 2.219478 3.476960 4.950177 11 H 3.353709 3.711084 1.107093 2.187843 4.318933 12 H 2.188085 1.107152 3.711168 3.353790 2.457293 13 C 2.861332 2.538988 1.554334 2.471405 3.859305 14 H 3.870006 3.300542 2.196332 3.441981 4.896361 15 H 3.269513 3.285517 2.183393 2.753139 4.126642 16 C 2.471436 1.554464 2.538210 2.859559 3.291908 17 H 3.442262 2.196721 3.301204 3.869306 4.226710 18 H 2.752069 2.183413 3.283654 3.265696 3.309588 19 O 2.949077 2.480345 3.487043 3.434606 3.450630 20 O 3.432564 3.485921 2.480502 2.949557 4.235105 21 C 3.209011 3.324363 3.325223 3.210695 3.716999 22 H 4.283616 4.313230 4.313336 4.284925 4.709849 23 H 2.791106 3.382691 3.384199 2.793354 3.078704 6 7 8 9 10 6 H 0.000000 7 C 3.887936 0.000000 8 H 4.951871 1.106148 0.000000 9 C 3.321299 1.558624 2.251627 0.000000 10 H 4.249109 2.251368 2.467371 1.106125 0.000000 11 H 2.456977 3.513771 4.280814 2.199452 2.537405 12 H 4.319096 2.199805 2.537766 3.513613 4.280567 13 C 3.290856 2.928004 3.410348 2.482120 2.795034 14 H 4.225982 3.320978 3.517203 2.719736 2.573220 15 H 3.308891 3.942257 4.479523 3.454606 3.789059 16 C 3.856621 2.482435 2.795830 2.927645 3.410295 17 H 4.894802 2.721608 2.575783 3.322761 3.519524 18 H 4.120961 3.454856 3.790354 3.941433 4.479393 19 O 4.238965 1.443963 2.018955 2.382711 3.124407 20 O 3.453309 2.382613 3.124740 1.443940 2.019130 21 C 3.721296 2.345825 3.132742 2.345924 3.132687 22 H 4.713736 3.179104 3.729029 3.178670 3.728229 23 H 3.084210 2.887296 3.848300 2.887766 3.848769 11 12 13 14 15 11 H 0.000000 12 H 4.816855 0.000000 13 C 2.217388 3.516417 0.000000 14 H 2.560593 4.216089 1.102739 0.000000 15 H 2.529589 4.187669 1.104338 1.764865 0.000000 16 C 3.516276 2.216703 1.546528 2.195642 2.189730 17 H 4.217376 2.559543 2.195542 2.330751 2.915250 18 H 4.186532 2.528862 2.189711 2.916614 2.311641 19 O 4.331648 2.768451 4.234558 4.694827 5.178790 20 O 2.767423 4.331524 3.789895 4.082967 4.635112 21 C 3.877396 3.877682 4.519086 5.003436 5.362664 22 H 4.750470 4.752089 5.514613 5.890307 6.395010 23 H 3.916784 3.915914 4.649418 5.328009 5.323746 16 17 18 19 20 16 C 0.000000 17 H 1.102759 0.000000 18 H 1.104608 1.764898 0.000000 19 O 3.790217 4.084703 4.635170 0.000000 20 O 4.233907 4.696503 5.177280 2.304650 0.000000 21 C 4.518714 5.004914 5.361450 1.439866 1.439889 22 H 5.514701 5.892546 6.394464 2.053840 2.052834 23 H 4.648478 5.328506 5.321471 2.085165 2.085745 21 22 23 21 C 0.000000 22 H 1.097669 0.000000 23 H 1.098931 1.863584 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599472 0.670672 1.469677 2 6 0 -0.723242 1.302525 0.098950 3 6 0 -0.724759 -1.302232 0.098878 4 6 0 -0.601613 -0.670546 1.469631 5 1 0 -0.519950 1.309574 2.334486 6 1 0 -0.525867 -1.309638 2.334711 7 6 0 0.428110 0.779302 -0.802534 8 1 0 0.405410 1.233731 -1.810771 9 6 0 0.427431 -0.779322 -0.802328 10 1 0 0.404544 -1.233640 -1.810586 11 1 0 -0.707315 -2.408245 0.144534 12 1 0 -0.706541 2.408610 0.144601 13 6 0 -2.040472 -0.772752 -0.537128 14 1 0 -2.155661 -1.164093 -1.561636 15 1 0 -2.902355 -1.155586 0.037465 16 6 0 -2.039958 0.773776 -0.535906 17 1 0 -2.157222 1.166656 -1.559611 18 1 0 -2.900963 1.156052 0.040890 19 8 0 1.722869 1.151883 -0.283098 20 8 0 1.721708 -1.152767 -0.282376 21 6 0 2.326013 -0.000538 0.334441 22 1 0 3.387734 -0.002071 0.055829 23 1 0 2.109344 0.000419 1.411800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270943 1.1691370 1.0615868 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0293110873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000739 -0.000080 0.000242 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056269889 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9970 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 0.000077159 -0.000169916 0.000098610 2 6 -0.000015645 -0.000036954 0.000070576 3 6 0.000046117 -0.000017601 -0.000088109 4 6 -0.000132592 0.000154645 0.000001853 5 1 -0.000016369 -0.000008435 0.000024172 6 1 -0.000004464 -0.000011093 -0.000057760 7 6 0.000114574 -0.000004225 0.000043550 8 1 -0.000031919 0.000017947 0.000006799 9 6 0.000026171 0.000096980 0.000067118 10 1 -0.000025876 -0.000010260 -0.000007480 11 1 0.000004238 0.000024281 0.000048894 12 1 -0.000013823 -0.000001701 -0.000035790 13 6 0.000001787 -0.000021117 -0.000045332 14 1 0.000010611 0.000002868 0.000021735 15 1 -0.000020026 0.000012859 0.000044814 16 6 0.000032515 -0.000030643 0.000118330 17 1 -0.000015176 -0.000009258 -0.000022712 18 1 0.000020610 0.000022388 -0.000050854 19 8 0.000068711 0.000031254 -0.000048122 20 8 0.000046362 0.000018604 0.000027062 21 6 -0.000068382 0.000019978 0.000087526 22 1 -0.000034764 -0.000096417 -0.000300072 23 1 -0.000069820 0.000015816 -0.000004808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300072 RMS 0.000065856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292214 RMS 0.000042478 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 7 8 9 10 11 12 13 14 DE= -2.93D-06 DEPred=-3.27D-06 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 4.2373D+00 5.0222D-02 Trust test= 8.94D-01 RLast= 1.67D-02 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00402 0.00614 0.00991 0.01210 0.01467 Eigenvalues --- 0.02090 0.02308 0.02734 0.03098 0.03543 Eigenvalues --- 0.03970 0.04327 0.04600 0.04794 0.04959 Eigenvalues --- 0.04970 0.05217 0.05743 0.06708 0.07477 Eigenvalues --- 0.07549 0.07595 0.07922 0.08081 0.08112 Eigenvalues --- 0.08416 0.08612 0.09058 0.09291 0.10508 Eigenvalues --- 0.11107 0.12310 0.12420 0.15634 0.15997 Eigenvalues --- 0.16862 0.18452 0.22078 0.25343 0.25553 Eigenvalues --- 0.27149 0.27314 0.27582 0.28725 0.29833 Eigenvalues --- 0.29943 0.30822 0.31457 0.31474 0.31514 Eigenvalues --- 0.31568 0.31580 0.31584 0.31591 0.31680 Eigenvalues --- 0.31760 0.33531 0.36026 0.36658 0.37344 Eigenvalues --- 0.39777 0.52918 0.64018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.34805904D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84346 0.13196 -0.00100 0.00406 0.02153 Iteration 1 RMS(Cart)= 0.00075104 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86183 0.00001 0.00001 0.00002 0.00002 2.86185 R2 2.53454 0.00017 -0.00013 0.00055 0.00041 2.53495 R3 2.03741 0.00002 -0.00002 0.00007 0.00005 2.03746 R4 2.93489 0.00011 0.00016 0.00006 0.00022 2.93512 R5 2.09222 0.00000 -0.00001 -0.00002 -0.00003 2.09218 R6 2.93751 0.00003 -0.00009 0.00009 0.00001 2.93752 R7 2.86164 0.00005 0.00001 0.00014 0.00014 2.86179 R8 2.93556 0.00003 -0.00001 -0.00010 -0.00011 2.93545 R9 2.09210 0.00002 0.00000 0.00004 0.00005 2.09215 R10 2.93727 0.00005 0.00014 -0.00007 0.00007 2.93734 R11 2.03752 0.00000 -0.00005 0.00005 0.00000 2.03753 R12 2.09032 -0.00003 -0.00007 0.00000 -0.00007 2.09024 R13 2.94537 0.00003 0.00008 -0.00017 -0.00009 2.94528 R14 2.72869 0.00011 0.00002 0.00002 0.00004 2.72873 R15 2.09027 -0.00002 -0.00002 -0.00011 -0.00014 2.09014 R16 2.72865 0.00010 -0.00007 0.00033 0.00025 2.72890 R17 2.08387 0.00001 -0.00003 0.00009 0.00006 2.08394 R18 2.08690 0.00005 -0.00001 0.00017 0.00016 2.08706 R19 2.92251 0.00003 0.00000 0.00008 0.00008 2.92259 R20 2.08391 -0.00001 -0.00003 -0.00002 -0.00005 2.08386 R21 2.08741 -0.00006 -0.00004 -0.00012 -0.00016 2.08725 R22 2.72095 0.00011 0.00011 -0.00012 0.00000 2.72095 R23 2.72100 0.00011 0.00019 -0.00029 -0.00010 2.72090 R24 2.07429 0.00029 0.00012 0.00061 0.00073 2.07503 R25 2.07668 0.00006 0.00012 -0.00004 0.00009 2.07677 A1 2.00101 -0.00001 0.00001 -0.00002 -0.00001 2.00100 A2 2.07693 0.00001 -0.00006 0.00020 0.00014 2.07707 A3 2.20525 0.00000 0.00005 -0.00019 -0.00013 2.20511 A4 1.90099 0.00002 0.00013 0.00022 0.00034 1.90134 A5 1.95872 -0.00002 0.00001 -0.00013 -0.00012 1.95860 A6 1.87231 0.00000 -0.00013 0.00003 -0.00010 1.87221 A7 1.92764 0.00000 -0.00015 -0.00001 -0.00016 1.92748 A8 1.85074 -0.00002 0.00002 -0.00015 -0.00014 1.85060 A9 1.94920 0.00001 0.00013 0.00005 0.00018 1.94938 A10 1.90118 0.00003 -0.00002 -0.00020 -0.00022 1.90096 A11 1.95857 -0.00001 -0.00005 0.00012 0.00007 1.95864 A12 1.87248 -0.00001 0.00015 -0.00006 0.00009 1.87257 A13 1.92679 0.00000 0.00011 0.00005 0.00016 1.92696 A14 1.85021 -0.00001 -0.00008 0.00035 0.00028 1.85048 A15 1.95037 0.00000 -0.00012 -0.00026 -0.00038 1.94999 A16 2.00127 -0.00003 0.00001 -0.00020 -0.00019 2.00109 A17 2.20507 0.00000 0.00006 -0.00011 -0.00005 2.20502 A18 2.07684 0.00002 -0.00008 0.00031 0.00024 2.07708 A19 1.95568 -0.00001 0.00000 -0.00016 -0.00017 1.95552 A20 1.91399 0.00001 0.00006 0.00015 0.00021 1.91420 A21 1.94873 0.00003 0.00001 0.00026 0.00027 1.94900 A22 1.99427 0.00000 -0.00003 -0.00019 -0.00022 1.99405 A23 1.81346 0.00000 -0.00005 0.00017 0.00012 1.81358 A24 1.83213 -0.00003 0.00001 -0.00021 -0.00021 1.83192 A25 1.91454 0.00000 -0.00013 -0.00007 -0.00020 1.91434 A26 1.95541 0.00000 0.00000 0.00026 0.00026 1.95567 A27 1.94859 0.00003 -0.00010 0.00008 -0.00002 1.94857 A28 1.99393 0.00000 0.00009 -0.00001 0.00007 1.99400 A29 1.83204 -0.00002 0.00008 -0.00015 -0.00007 1.83197 A30 1.81373 -0.00001 0.00008 -0.00013 -0.00005 1.81368 A31 1.92590 0.00000 -0.00005 0.00007 0.00002 1.92592 A32 1.90673 0.00001 0.00003 -0.00003 -0.00001 1.90672 A33 1.91776 0.00002 0.00002 0.00029 0.00031 1.91807 A34 1.85339 0.00000 0.00003 -0.00022 -0.00019 1.85320 A35 1.93441 -0.00001 -0.00006 -0.00003 -0.00009 1.93431 A36 1.92465 -0.00001 0.00003 -0.00010 -0.00006 1.92458 A37 1.91851 -0.00001 -0.00005 -0.00031 -0.00036 1.91816 A38 1.92625 0.00000 0.00010 -0.00027 -0.00018 1.92608 A39 1.90633 -0.00001 -0.00001 0.00006 0.00004 1.90637 A40 1.93425 0.00000 0.00006 0.00007 0.00013 1.93438 A41 1.92434 0.00001 -0.00008 0.00031 0.00023 1.92458 A42 1.85309 0.00000 -0.00001 0.00016 0.00015 1.85323 A43 1.90009 0.00009 0.00010 0.00017 0.00028 1.90036 A44 1.90021 0.00009 0.00008 0.00008 0.00016 1.90037 A45 1.85557 -0.00013 0.00003 -0.00044 -0.00041 1.85516 A46 1.87279 0.00001 -0.00007 -0.00038 -0.00045 1.87234 A47 1.91472 0.00005 -0.00020 0.00063 0.00043 1.91515 A48 1.87140 0.00013 0.00022 0.00092 0.00114 1.87254 A49 1.91550 -0.00001 -0.00038 0.00036 -0.00003 1.91547 A50 2.02589 -0.00006 0.00039 -0.00107 -0.00068 2.02521 D1 -0.99111 0.00004 0.00066 0.00116 0.00182 -0.98929 D2 -3.13111 0.00004 0.00075 0.00111 0.00186 -3.12925 D3 1.00485 0.00003 0.00067 0.00111 0.00178 1.00663 D4 2.15071 0.00002 -0.00002 0.00116 0.00114 2.15186 D5 0.01071 0.00002 0.00007 0.00111 0.00118 0.01189 D6 -2.13651 0.00001 -0.00001 0.00111 0.00110 -2.13541 D7 0.00191 -0.00002 -0.00082 -0.00151 -0.00233 -0.00042 D8 -3.13932 -0.00002 -0.00055 -0.00189 -0.00243 3.14143 D9 -3.13993 0.00000 -0.00009 -0.00151 -0.00160 -3.14153 D10 0.00202 0.00000 0.00019 -0.00189 -0.00170 0.00033 D11 -3.11069 -0.00001 -0.00004 -0.00035 -0.00039 -3.11108 D12 0.93858 0.00000 -0.00004 -0.00009 -0.00014 0.93845 D13 -1.08455 0.00001 -0.00009 -0.00008 -0.00017 -1.08472 D14 -0.95209 -0.00001 -0.00004 -0.00038 -0.00042 -0.95251 D15 3.09718 -0.00001 -0.00004 -0.00012 -0.00016 3.09702 D16 1.07404 0.00001 -0.00009 -0.00010 -0.00020 1.07385 D17 1.16254 -0.00001 0.00004 -0.00041 -0.00037 1.16217 D18 -1.07137 0.00000 0.00004 -0.00016 -0.00012 -1.07149 D19 -3.09451 0.00001 -0.00001 -0.00014 -0.00015 -3.09466 D20 -0.95618 -0.00002 -0.00016 0.00053 0.00036 -0.95582 D21 -3.09491 -0.00001 -0.00027 0.00083 0.00055 -3.09436 D22 1.15727 -0.00001 -0.00030 0.00076 0.00045 1.15772 D23 1.07323 -0.00001 -0.00007 0.00072 0.00065 1.07388 D24 -1.06550 0.00000 -0.00018 0.00102 0.00084 -1.06467 D25 -3.09651 0.00000 -0.00021 0.00095 0.00074 -3.09577 D26 -3.10927 -0.00001 -0.00017 0.00064 0.00047 -3.10880 D27 1.03518 0.00000 -0.00028 0.00094 0.00066 1.03584 D28 -0.99582 0.00000 -0.00031 0.00087 0.00056 -0.99526 D29 0.98792 0.00002 0.00065 0.00120 0.00185 0.98977 D30 -2.15400 0.00002 0.00039 0.00155 0.00194 -2.15206 D31 3.12688 0.00003 0.00074 0.00121 0.00195 3.12884 D32 -0.01505 0.00004 0.00049 0.00156 0.00205 -0.01300 D33 -1.00760 0.00002 0.00066 0.00092 0.00159 -1.00601 D34 2.13366 0.00002 0.00041 0.00127 0.00168 2.13534 D35 -0.93842 0.00000 0.00002 -0.00031 -0.00029 -0.93871 D36 3.11108 0.00000 0.00001 -0.00043 -0.00043 3.11065 D37 1.08486 0.00000 -0.00003 -0.00049 -0.00052 1.08435 D38 -3.09639 -0.00001 0.00002 -0.00036 -0.00034 -3.09674 D39 0.95311 -0.00001 0.00000 -0.00049 -0.00048 0.95262 D40 -1.07311 -0.00002 -0.00003 -0.00054 -0.00057 -1.07368 D41 1.07155 -0.00001 0.00015 -0.00029 -0.00014 1.07140 D42 -1.16214 0.00000 0.00013 -0.00042 -0.00028 -1.16242 D43 3.09483 -0.00001 0.00010 -0.00047 -0.00037 3.09446 D44 3.09283 0.00002 -0.00029 0.00104 0.00075 3.09358 D45 -1.15896 0.00001 -0.00027 0.00079 0.00053 -1.15843 D46 0.95464 0.00002 -0.00019 0.00083 0.00064 0.95528 D47 1.06338 -0.00001 -0.00030 0.00112 0.00082 1.06420 D48 3.09478 -0.00001 -0.00028 0.00088 0.00060 3.09537 D49 -1.07481 0.00000 -0.00021 0.00092 0.00071 -1.07410 D50 -1.03660 0.00000 -0.00032 0.00099 0.00066 -1.03594 D51 0.99479 -0.00001 -0.00030 0.00074 0.00044 0.99523 D52 3.10839 0.00000 -0.00023 0.00078 0.00055 3.10895 D53 0.00038 -0.00001 -0.00016 -0.00007 -0.00023 0.00015 D54 2.21251 -0.00001 -0.00020 0.00021 0.00001 2.21252 D55 -2.09545 -0.00004 -0.00002 -0.00004 -0.00007 -2.09552 D56 -2.21192 0.00001 -0.00018 0.00017 -0.00001 -2.21193 D57 0.00021 0.00000 -0.00022 0.00045 0.00023 0.00044 D58 1.97543 -0.00002 -0.00004 0.00020 0.00016 1.97558 D59 2.09616 0.00002 -0.00012 0.00019 0.00007 2.09623 D60 -1.97490 0.00002 -0.00016 0.00047 0.00031 -1.97459 D61 0.00032 -0.00001 0.00002 0.00022 0.00024 0.00056 D62 1.81413 0.00001 0.00041 -0.00069 -0.00028 1.81385 D63 -2.35791 0.00001 0.00039 -0.00065 -0.00026 -2.35817 D64 -0.25841 0.00000 0.00033 -0.00088 -0.00054 -0.25895 D65 -1.81519 0.00001 -0.00022 0.00066 0.00044 -1.81475 D66 0.25788 0.00002 -0.00038 0.00052 0.00015 0.25803 D67 2.35709 0.00001 -0.00021 0.00038 0.00017 2.35726 D68 0.00142 -0.00001 0.00007 -0.00119 -0.00112 0.00029 D69 2.13542 -0.00002 0.00020 -0.00170 -0.00150 2.13392 D70 -2.10118 -0.00001 0.00017 -0.00127 -0.00110 -2.10227 D71 -2.13173 -0.00001 0.00016 -0.00146 -0.00130 -2.13303 D72 0.00227 -0.00002 0.00029 -0.00197 -0.00168 0.00059 D73 2.04886 -0.00001 0.00026 -0.00154 -0.00127 2.04759 D74 2.10421 0.00000 0.00014 -0.00111 -0.00097 2.10324 D75 -2.04497 -0.00001 0.00027 -0.00162 -0.00135 -2.04632 D76 0.00162 0.00001 0.00024 -0.00119 -0.00095 0.00067 D77 0.42398 -0.00002 -0.00060 0.00118 0.00059 0.42457 D78 2.42200 0.00008 -0.00036 0.00185 0.00149 2.42349 D79 -1.64615 0.00004 -0.00005 0.00067 0.00062 -1.64553 D80 -0.42379 0.00001 0.00061 -0.00099 -0.00038 -0.42417 D81 -2.42275 0.00000 0.00057 -0.00077 -0.00020 -2.42295 D82 1.64583 0.00000 0.00019 -0.00030 -0.00011 1.64572 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005354 0.001800 NO RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-8.053350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420590 -0.291549 0.122465 2 6 0 1.087017 -0.424385 0.068037 3 6 0 0.209454 2.027276 0.005350 4 6 0 -0.872504 0.971054 0.089879 5 1 0 -1.022310 -1.184243 0.181587 6 1 0 -1.904788 1.281100 0.118248 7 6 0 1.609786 0.285588 -1.210661 8 1 0 2.706775 0.192876 -1.317896 9 6 0 1.084606 1.752535 -1.248284 10 1 0 1.875375 2.514927 -1.377886 11 1 0 -0.207830 3.052054 -0.032212 12 1 0 1.415020 -1.481687 0.084656 13 6 0 1.143549 1.830987 1.232139 14 1 0 1.981812 2.546516 1.194190 15 1 0 0.584120 2.061058 2.156185 16 6 0 1.664416 0.375247 1.269523 17 1 0 2.766760 0.352567 1.251143 18 1 0 1.362100 -0.115259 2.211852 19 8 0 1.090662 -0.327122 -2.410738 20 8 0 0.313546 1.841429 -2.466033 21 6 0 0.051120 0.510851 -2.949588 22 1 0 0.179083 0.528772 -4.040017 23 1 0 -0.927462 0.169266 -2.584283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514426 0.000000 3 C 2.405747 2.604743 0.000000 4 C 1.341437 2.405712 1.514392 0.000000 5 H 1.078177 2.244892 3.444148 2.162442 0.000000 6 H 2.162426 3.444140 2.244893 1.078213 2.619292 7 C 2.496545 1.553196 2.544227 2.884966 3.320646 8 H 3.477027 2.219332 3.369364 3.924108 4.248644 9 C 2.884935 2.543952 1.553374 2.496332 3.886939 10 H 3.924133 3.369237 2.219559 3.476884 4.951000 11 H 3.353933 3.711106 1.107117 2.187980 4.319178 12 H 2.187995 1.107136 3.711131 3.353912 2.457325 13 C 2.860606 2.538707 1.554372 2.471581 3.858266 14 H 3.869721 3.300777 2.196406 3.442194 4.895781 15 H 3.268059 3.284919 2.183484 2.753085 4.124515 16 C 2.471358 1.554467 2.538552 2.860508 3.291521 17 H 3.442093 2.196572 3.300979 3.869794 4.226439 18 H 2.752199 2.183385 3.284463 3.267461 3.309096 19 O 2.949961 2.480686 3.486718 3.434002 3.452457 20 O 3.433493 3.486213 2.480547 2.949060 4.236637 21 C 3.209964 3.324728 3.325098 3.209865 3.718851 22 H 4.284716 4.313811 4.314097 4.284564 4.711656 23 H 2.792088 3.383098 3.383930 2.792316 3.080750 6 7 8 9 10 6 H 0.000000 7 C 3.887065 0.000000 8 H 4.951086 1.106110 0.000000 9 C 3.320562 1.558578 2.251403 0.000000 10 H 4.248574 2.251323 2.467134 1.106054 0.000000 11 H 2.457353 3.513659 4.280514 2.199539 2.537536 12 H 4.319171 2.199782 2.537704 3.513701 4.280640 13 C 3.291730 2.927953 3.410243 2.482364 2.795635 14 H 4.226652 3.321673 3.517921 2.720490 2.574471 15 H 3.310012 3.942072 4.479398 3.454863 3.789854 16 C 3.858137 2.482406 2.795444 2.927876 3.410501 17 H 4.895813 2.720948 2.574696 3.322152 3.518830 18 H 4.123779 3.454797 3.789751 3.941853 4.479682 19 O 4.237319 1.443984 2.019040 2.382501 3.124069 20 O 3.451591 2.382612 3.124659 1.444073 2.019152 21 C 3.718935 2.346072 3.133055 2.346126 3.132806 22 H 4.711653 3.179827 3.729879 3.179833 3.729498 23 H 3.081397 2.887559 3.848633 2.887915 3.848820 11 12 13 14 15 11 H 0.000000 12 H 4.816856 0.000000 13 C 2.217163 3.516279 0.000000 14 H 2.560109 4.216484 1.102772 0.000000 15 H 2.529493 4.187202 1.104425 1.764836 0.000000 16 C 3.516407 2.216824 1.546571 2.195638 2.189787 17 H 4.216920 2.559762 2.195655 2.330837 2.915812 18 H 4.187168 2.528811 2.189858 2.916286 2.311863 19 O 4.331547 2.768613 4.234476 4.695472 5.178492 20 O 2.767839 4.331554 3.790184 4.083809 4.635337 21 C 3.877609 3.877766 4.519182 5.004238 5.362476 22 H 4.751753 4.752095 5.515577 5.892202 6.395691 23 H 3.916810 3.916133 4.649245 5.328419 5.323137 16 17 18 19 20 16 C 0.000000 17 H 1.102731 0.000000 18 H 1.104524 1.764906 0.000000 19 O 3.790362 4.084197 4.635397 0.000000 20 O 4.234256 4.695996 5.177905 2.304253 0.000000 21 C 4.519073 5.004588 5.362010 1.439864 1.439837 22 H 5.515524 5.892665 6.395324 2.053796 2.053916 23 H 4.648880 5.328356 5.322214 2.085508 2.085716 21 22 23 21 C 0.000000 22 H 1.098057 0.000000 23 H 1.098978 1.863558 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600588 0.670313 1.469933 2 6 0 -0.723832 1.302342 0.099226 3 6 0 -0.724253 -1.302400 0.098537 4 6 0 -0.600509 -0.671124 1.469507 5 1 0 -0.522469 1.308999 2.335059 6 1 0 -0.522591 -1.310294 2.334339 7 6 0 0.427781 0.779499 -0.802351 8 1 0 0.404775 1.234039 -1.810490 9 6 0 0.427654 -0.779078 -0.802694 10 1 0 0.405016 -1.233095 -1.811015 11 1 0 -0.706945 -2.408458 0.143762 12 1 0 -0.707102 2.408398 0.145155 13 6 0 -2.040414 -0.773037 -0.536733 14 1 0 -2.156380 -1.164719 -1.561059 15 1 0 -2.901986 -1.155838 0.038516 16 6 0 -2.040298 0.773533 -0.536105 17 1 0 -2.156805 1.166118 -1.559979 18 1 0 -2.901506 1.156024 0.040086 19 8 0 1.722614 1.152074 -0.283039 20 8 0 1.722200 -1.152178 -0.282795 21 6 0 2.326090 -0.000112 0.334610 22 1 0 3.388408 -0.000208 0.056744 23 1 0 2.109285 0.000246 1.411989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270939 1.1690039 1.0615275 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0213696495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 -0.000013 -0.000146 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057119683 A.U. after 9 cycles NFock= 8 Conv=0.35D-08 -V/T= 0.9970 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 -0.000006269 0.000084615 -0.000042087 2 6 -0.000046122 -0.000027527 0.000082807 3 6 -0.000008079 -0.000031631 -0.000088656 4 6 0.000013817 -0.000074115 0.000078302 5 1 0.000001623 0.000008295 0.000002861 6 1 0.000020231 -0.000006308 -0.000010029 7 6 0.000055704 -0.000016191 0.000037154 8 1 -0.000015926 -0.000007787 -0.000010023 9 6 -0.000035412 0.000053440 0.000035953 10 1 -0.000014499 0.000011611 -0.000006659 11 1 -0.000005230 0.000008738 0.000029497 12 1 -0.000003460 -0.000006178 -0.000027419 13 6 0.000030631 -0.000010239 -0.000000165 14 1 -0.000002974 -0.000007966 0.000007580 15 1 -0.000011278 -0.000001182 0.000004819 16 6 -0.000012676 0.000002993 0.000028139 17 1 -0.000000476 0.000004551 -0.000001655 18 1 0.000012420 0.000024139 -0.000019634 19 8 0.000069491 -0.000056090 -0.000016829 20 8 0.000043817 0.000075343 -0.000010286 21 6 -0.000026657 -0.000039386 0.000005298 22 1 -0.000028207 -0.000001472 -0.000092518 23 1 -0.000030469 0.000012348 0.000013547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092518 RMS 0.000035122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088564 RMS 0.000018265 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 7 8 9 10 11 12 13 14 15 DE= -8.50D-07 DEPred=-8.05D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.15D-03 DXMaxT set to 2.52D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00371 0.00606 0.01002 0.01116 0.01463 Eigenvalues --- 0.02089 0.02322 0.02747 0.03136 0.03634 Eigenvalues --- 0.03960 0.04422 0.04605 0.04745 0.04948 Eigenvalues --- 0.04972 0.05217 0.05722 0.06714 0.07487 Eigenvalues --- 0.07564 0.07605 0.07918 0.08054 0.08096 Eigenvalues --- 0.08373 0.08619 0.09101 0.09330 0.10368 Eigenvalues --- 0.11016 0.12301 0.12451 0.15687 0.15999 Eigenvalues --- 0.16815 0.18434 0.21777 0.25378 0.26567 Eigenvalues --- 0.27205 0.27313 0.27628 0.28808 0.29814 Eigenvalues --- 0.29918 0.30572 0.31367 0.31478 0.31498 Eigenvalues --- 0.31537 0.31582 0.31584 0.31596 0.31652 Eigenvalues --- 0.31798 0.33528 0.35822 0.36788 0.37470 Eigenvalues --- 0.39651 0.49233 0.66999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.02446784D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05227 -0.03911 -0.02100 -0.00243 0.01027 Iteration 1 RMS(Cart)= 0.00029573 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86185 -0.00002 0.00000 -0.00006 -0.00006 2.86179 R2 2.53495 -0.00007 0.00005 -0.00013 -0.00008 2.53487 R3 2.03746 -0.00001 0.00001 -0.00002 -0.00001 2.03745 R4 2.93512 0.00004 0.00001 0.00017 0.00018 2.93530 R5 2.09218 0.00000 -0.00001 0.00001 0.00001 2.09219 R6 2.93752 0.00001 -0.00001 0.00006 0.00006 2.93757 R7 2.86179 0.00000 0.00001 -0.00001 0.00000 2.86178 R8 2.93545 0.00000 -0.00002 -0.00002 -0.00004 2.93542 R9 2.09215 0.00001 0.00000 0.00003 0.00004 2.09218 R10 2.93734 0.00001 0.00001 0.00005 0.00005 2.93739 R11 2.03753 -0.00002 0.00000 -0.00006 -0.00006 2.03746 R12 2.09024 -0.00001 -0.00002 -0.00003 -0.00005 2.09020 R13 2.94528 0.00006 -0.00002 0.00025 0.00023 2.94552 R14 2.72873 0.00006 0.00000 0.00010 0.00011 2.72884 R15 2.09014 0.00000 -0.00002 -0.00001 -0.00003 2.09011 R16 2.72890 0.00003 0.00000 0.00009 0.00009 2.72899 R17 2.08394 -0.00001 0.00001 -0.00002 -0.00001 2.08392 R18 2.08706 0.00001 0.00001 0.00005 0.00007 2.08713 R19 2.92259 -0.00003 0.00001 -0.00006 -0.00004 2.92255 R20 2.08386 0.00000 -0.00001 0.00000 -0.00001 2.08385 R21 2.08725 -0.00003 -0.00002 -0.00011 -0.00013 2.08712 R22 2.72095 0.00008 -0.00007 0.00021 0.00015 2.72109 R23 2.72090 0.00007 0.00002 0.00006 0.00008 2.72098 R24 2.07503 0.00009 0.00005 0.00021 0.00026 2.07529 R25 2.07677 0.00003 0.00002 0.00001 0.00003 2.07680 A1 2.00100 0.00002 0.00000 0.00006 0.00007 2.00107 A2 2.07707 0.00000 0.00001 -0.00003 -0.00002 2.07706 A3 2.20511 -0.00001 -0.00001 -0.00004 -0.00005 2.20506 A4 1.90134 0.00000 0.00000 0.00000 0.00000 1.90134 A5 1.95860 0.00001 -0.00001 -0.00004 -0.00005 1.95855 A6 1.87221 -0.00001 0.00001 0.00008 0.00010 1.87231 A7 1.92748 -0.00001 -0.00008 -0.00009 -0.00017 1.92732 A8 1.85060 0.00000 -0.00001 -0.00012 -0.00013 1.85047 A9 1.94938 0.00001 0.00008 0.00017 0.00024 1.94963 A10 1.90096 0.00002 0.00000 0.00025 0.00025 1.90122 A11 1.95864 0.00001 0.00001 -0.00001 0.00001 1.95865 A12 1.87257 -0.00002 -0.00001 -0.00021 -0.00022 1.87235 A13 1.92696 0.00000 0.00006 0.00015 0.00021 1.92717 A14 1.85048 0.00001 0.00002 0.00001 0.00002 1.85051 A15 1.94999 -0.00001 -0.00009 -0.00018 -0.00027 1.94971 A16 2.00109 0.00001 -0.00002 0.00000 -0.00002 2.00107 A17 2.20502 0.00000 0.00000 0.00000 0.00000 2.20502 A18 2.07708 -0.00001 0.00002 0.00000 0.00002 2.07709 A19 1.95552 0.00000 0.00000 0.00001 0.00001 1.95552 A20 1.91420 -0.00001 0.00004 -0.00003 0.00001 1.91421 A21 1.94900 0.00001 -0.00004 0.00014 0.00010 1.94910 A22 1.99405 0.00001 -0.00002 0.00003 0.00001 1.99407 A23 1.81358 -0.00001 0.00004 -0.00013 -0.00009 1.81349 A24 1.83192 0.00000 -0.00002 -0.00002 -0.00004 1.83188 A25 1.91434 -0.00002 -0.00003 -0.00007 -0.00011 1.91423 A26 1.95567 0.00000 0.00002 -0.00008 -0.00005 1.95562 A27 1.94857 0.00002 0.00002 0.00034 0.00036 1.94892 A28 1.99400 0.00001 0.00000 0.00012 0.00012 1.99412 A29 1.83197 0.00000 0.00001 -0.00009 -0.00008 1.83189 A30 1.81368 -0.00002 -0.00001 -0.00020 -0.00021 1.81347 A31 1.92592 0.00000 -0.00001 0.00014 0.00013 1.92605 A32 1.90672 0.00000 -0.00002 -0.00009 -0.00011 1.90661 A33 1.91807 0.00001 0.00004 0.00005 0.00009 1.91816 A34 1.85320 0.00000 -0.00001 -0.00003 -0.00004 1.85316 A35 1.93431 0.00000 0.00000 0.00001 0.00000 1.93432 A36 1.92458 -0.00001 -0.00001 -0.00008 -0.00008 1.92450 A37 1.91816 0.00000 -0.00005 -0.00004 -0.00008 1.91807 A38 1.92608 0.00001 -0.00002 -0.00005 -0.00007 1.92600 A39 1.90637 0.00001 0.00002 0.00013 0.00014 1.90652 A40 1.93438 0.00000 0.00001 -0.00005 -0.00004 1.93434 A41 1.92458 -0.00001 0.00003 -0.00002 0.00001 1.92459 A42 1.85323 0.00000 0.00001 0.00003 0.00004 1.85328 A43 1.90036 0.00000 0.00002 -0.00016 -0.00014 1.90022 A44 1.90037 0.00001 -0.00002 -0.00013 -0.00015 1.90022 A45 1.85516 -0.00002 -0.00001 -0.00013 -0.00014 1.85503 A46 1.87234 0.00003 -0.00003 0.00013 0.00010 1.87244 A47 1.91515 0.00002 0.00002 -0.00001 0.00001 1.91516 A48 1.87254 0.00001 0.00001 -0.00006 -0.00005 1.87249 A49 1.91547 -0.00002 -0.00004 0.00011 0.00007 1.91554 A50 2.02521 -0.00002 0.00005 -0.00005 0.00000 2.02521 D1 -0.98929 -0.00001 0.00003 -0.00012 -0.00009 -0.98938 D2 -3.12925 0.00000 0.00013 0.00003 0.00016 -3.12910 D3 1.00663 -0.00001 0.00003 -0.00021 -0.00018 1.00645 D4 2.15186 0.00000 -0.00001 0.00015 0.00015 2.15200 D5 0.01189 0.00001 0.00010 0.00030 0.00039 0.01229 D6 -2.13541 0.00000 -0.00001 0.00006 0.00005 -2.13536 D7 -0.00042 0.00002 0.00001 0.00025 0.00026 -0.00016 D8 3.14143 0.00001 -0.00026 0.00014 -0.00011 3.14132 D9 -3.14153 0.00001 0.00005 -0.00004 0.00001 -3.14153 D10 0.00033 0.00000 -0.00022 -0.00015 -0.00037 -0.00004 D11 -3.11108 0.00000 -0.00005 0.00007 0.00003 -3.11105 D12 0.93845 -0.00001 -0.00006 0.00005 0.00000 0.93844 D13 -1.08472 -0.00001 -0.00003 0.00001 -0.00002 -1.08474 D14 -0.95251 0.00000 -0.00011 -0.00004 -0.00015 -0.95265 D15 3.09702 -0.00001 -0.00011 -0.00006 -0.00017 3.09684 D16 1.07385 -0.00001 -0.00008 -0.00010 -0.00019 1.07366 D17 1.16217 0.00000 -0.00006 0.00004 -0.00002 1.16215 D18 -1.07149 -0.00001 -0.00007 0.00002 -0.00005 -1.07154 D19 -3.09466 -0.00001 -0.00004 -0.00003 -0.00007 -3.09472 D20 -0.95582 0.00001 -0.00003 0.00032 0.00029 -0.95553 D21 -3.09436 0.00001 0.00000 0.00044 0.00045 -3.09391 D22 1.15772 0.00000 -0.00001 0.00036 0.00035 1.15807 D23 1.07388 0.00001 -0.00003 0.00031 0.00028 1.07415 D24 -1.06467 0.00001 0.00000 0.00043 0.00043 -1.06424 D25 -3.09577 0.00000 -0.00001 0.00034 0.00033 -3.09544 D26 -3.10880 0.00000 -0.00008 0.00022 0.00013 -3.10867 D27 1.03584 0.00000 -0.00005 0.00033 0.00029 1.03613 D28 -0.99526 -0.00001 -0.00006 0.00025 0.00019 -0.99507 D29 0.98977 -0.00001 0.00004 -0.00023 -0.00019 0.98958 D30 -2.15206 0.00001 0.00028 -0.00013 0.00015 -2.15191 D31 3.12884 0.00001 0.00013 0.00013 0.00026 3.12910 D32 -0.01300 0.00002 0.00037 0.00023 0.00061 -0.01240 D33 -1.00601 -0.00001 0.00001 -0.00025 -0.00023 -1.00624 D34 2.13534 0.00000 0.00026 -0.00014 0.00011 2.13545 D35 -0.93871 0.00001 -0.00008 0.00025 0.00017 -0.93854 D36 3.11065 0.00001 -0.00007 0.00021 0.00014 3.11079 D37 1.08435 0.00002 -0.00008 0.00029 0.00021 1.08456 D38 -3.09674 0.00000 -0.00014 -0.00001 -0.00015 -3.09689 D39 0.95262 -0.00001 -0.00013 -0.00005 -0.00018 0.95244 D40 -1.07368 0.00000 -0.00014 0.00003 -0.00011 -1.07378 D41 1.07140 0.00000 -0.00007 0.00012 0.00005 1.07145 D42 -1.16242 0.00000 -0.00006 0.00008 0.00002 -1.16241 D43 3.09446 0.00001 -0.00007 0.00016 0.00009 3.09455 D44 3.09358 0.00001 0.00001 0.00045 0.00047 3.09404 D45 -1.15843 0.00001 -0.00001 0.00044 0.00043 -1.15801 D46 0.95528 0.00000 -0.00001 0.00032 0.00031 0.95559 D47 1.06420 -0.00001 0.00000 0.00026 0.00027 1.06446 D48 3.09537 -0.00001 -0.00002 0.00025 0.00023 3.09560 D49 -1.07410 -0.00002 -0.00002 0.00013 0.00011 -1.07399 D50 -1.03594 -0.00001 -0.00004 0.00018 0.00015 -1.03579 D51 0.99523 -0.00001 -0.00006 0.00017 0.00011 0.99534 D52 3.10895 -0.00002 -0.00006 0.00005 -0.00001 3.10894 D53 0.00015 0.00000 0.00007 -0.00018 -0.00010 0.00005 D54 2.21252 0.00000 0.00008 -0.00025 -0.00017 2.21235 D55 -2.09552 -0.00001 0.00007 -0.00049 -0.00042 -2.09594 D56 -2.21193 0.00000 0.00006 -0.00019 -0.00013 -2.21206 D57 0.00044 0.00000 0.00006 -0.00026 -0.00020 0.00024 D58 1.97558 -0.00001 0.00005 -0.00050 -0.00045 1.97514 D59 2.09623 0.00001 0.00003 -0.00004 0.00000 2.09623 D60 -1.97459 0.00001 0.00004 -0.00011 -0.00007 -1.97466 D61 0.00056 -0.00001 0.00003 -0.00035 -0.00032 0.00024 D62 1.81385 0.00000 -0.00004 -0.00030 -0.00034 1.81351 D63 -2.35817 0.00000 -0.00004 -0.00030 -0.00033 -2.35851 D64 -0.25895 0.00000 -0.00005 -0.00033 -0.00038 -0.25933 D65 -1.81475 0.00002 0.00002 0.00089 0.00091 -1.81384 D66 0.25803 0.00001 -0.00001 0.00093 0.00092 0.25895 D67 2.35726 0.00002 -0.00001 0.00093 0.00092 2.35818 D68 0.00029 0.00000 0.00002 -0.00039 -0.00036 -0.00007 D69 2.13392 0.00000 -0.00003 -0.00051 -0.00054 2.13338 D70 -2.10227 0.00000 0.00001 -0.00051 -0.00050 -2.10277 D71 -2.13303 -0.00001 0.00000 -0.00060 -0.00059 -2.13362 D72 0.00059 0.00000 -0.00005 -0.00072 -0.00077 -0.00018 D73 2.04759 -0.00001 -0.00001 -0.00072 -0.00073 2.04686 D74 2.10324 -0.00001 0.00002 -0.00051 -0.00049 2.10275 D75 -2.04632 0.00000 -0.00003 -0.00064 -0.00067 -2.04699 D76 0.00067 -0.00001 0.00001 -0.00064 -0.00063 0.00004 D77 0.42457 -0.00001 0.00005 0.00092 0.00096 0.42553 D78 2.42349 0.00001 0.00004 0.00085 0.00089 2.42437 D79 -1.64553 0.00002 0.00009 0.00086 0.00096 -1.64457 D80 -0.42417 0.00000 -0.00002 -0.00117 -0.00119 -0.42536 D81 -2.42295 -0.00003 0.00002 -0.00123 -0.00121 -2.42417 D82 1.64572 0.00000 -0.00003 -0.00120 -0.00122 1.64449 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001668 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.572975D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3414 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5532 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5534 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5544 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1061 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5586 -DE/DX = 0.0001 ! ! R14 R(7,19) 1.444 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.1061 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4441 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1028 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1044 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5466 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1027 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1045 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4399 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4398 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.0981 -DE/DX = 0.0001 ! ! R25 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6489 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0075 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.3436 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.9386 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.2194 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.2699 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4367 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0316 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.6914 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.9172 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.2219 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.2905 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.4065 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0249 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.7262 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6538 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.3385 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0078 -DE/DX = 0.0 ! ! A19 A(2,7,8) 112.0429 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6754 -DE/DX = 0.0 ! ! A21 A(2,7,19) 111.6693 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.2509 -DE/DX = 0.0 ! ! A23 A(8,7,19) 103.9105 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9616 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6837 -DE/DX = 0.0 ! ! A26 A(3,9,10) 112.0518 -DE/DX = 0.0 ! ! A27 A(3,9,20) 111.6446 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.2479 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9641 -DE/DX = 0.0 ! ! A30 A(10,9,20) 103.9162 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.3471 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2469 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.8973 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.1805 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.828 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.2705 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.9022 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.356 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2271 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8318 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.2702 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.1825 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.8828 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.883 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2929 -DE/DX = 0.0 ! ! A46 A(19,21,22) 107.2774 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.73 -DE/DX = 0.0 ! ! A48 A(20,21,22) 107.2886 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.7486 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0361 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -56.6821 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.293 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.6756 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 123.2923 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.6814 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.35 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0243 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9909 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9965 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0187 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -178.2517 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 53.769 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.15 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -54.5747 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.4459 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 61.5269 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 66.5876 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.3917 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -177.3107 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7644 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -177.2938 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.3325 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.5286 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.0009 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -177.3745 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.1211 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.3494 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.0242 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 56.7099 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -123.3041 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.2691 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.745 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.6401 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.3459 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -53.7842 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 178.227 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.1285 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.4299 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 54.5813 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -61.5172 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.3869 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -66.6019 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 177.2995 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 177.249 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.3733 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7335 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 60.974 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 177.3518 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.5415 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.355 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.0227 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.1295 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0086 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 126.7681 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -120.0644 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -126.7343 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0251 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 113.1926 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 120.1051 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -113.1355 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0321 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 103.926 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -135.1135 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -14.8368 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -103.9774 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 14.7839 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 135.061 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0169 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 122.2644 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.4514 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -122.2136 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0339 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.3181 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5068 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.2457 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0385 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 24.326 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 138.8555 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -94.2819 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -24.3031 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -138.8249 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 94.2926 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420590 -0.291549 0.122465 2 6 0 1.087017 -0.424385 0.068037 3 6 0 0.209454 2.027276 0.005350 4 6 0 -0.872504 0.971054 0.089879 5 1 0 -1.022310 -1.184243 0.181587 6 1 0 -1.904788 1.281100 0.118248 7 6 0 1.609786 0.285588 -1.210661 8 1 0 2.706775 0.192876 -1.317896 9 6 0 1.084606 1.752535 -1.248284 10 1 0 1.875375 2.514927 -1.377886 11 1 0 -0.207830 3.052054 -0.032212 12 1 0 1.415020 -1.481687 0.084656 13 6 0 1.143549 1.830987 1.232139 14 1 0 1.981812 2.546516 1.194190 15 1 0 0.584120 2.061058 2.156185 16 6 0 1.664416 0.375247 1.269523 17 1 0 2.766760 0.352567 1.251143 18 1 0 1.362100 -0.115259 2.211852 19 8 0 1.090662 -0.327122 -2.410738 20 8 0 0.313546 1.841429 -2.466033 21 6 0 0.051120 0.510851 -2.949588 22 1 0 0.179083 0.528772 -4.040017 23 1 0 -0.927462 0.169266 -2.584283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514426 0.000000 3 C 2.405747 2.604743 0.000000 4 C 1.341437 2.405712 1.514392 0.000000 5 H 1.078177 2.244892 3.444148 2.162442 0.000000 6 H 2.162426 3.444140 2.244893 1.078213 2.619292 7 C 2.496545 1.553196 2.544227 2.884966 3.320646 8 H 3.477027 2.219332 3.369364 3.924108 4.248644 9 C 2.884935 2.543952 1.553374 2.496332 3.886939 10 H 3.924133 3.369237 2.219559 3.476884 4.951000 11 H 3.353933 3.711106 1.107117 2.187980 4.319178 12 H 2.187995 1.107136 3.711131 3.353912 2.457325 13 C 2.860606 2.538707 1.554372 2.471581 3.858266 14 H 3.869721 3.300777 2.196406 3.442194 4.895781 15 H 3.268059 3.284919 2.183484 2.753085 4.124515 16 C 2.471358 1.554467 2.538552 2.860508 3.291521 17 H 3.442093 2.196572 3.300979 3.869794 4.226439 18 H 2.752199 2.183385 3.284463 3.267461 3.309096 19 O 2.949961 2.480686 3.486718 3.434002 3.452457 20 O 3.433493 3.486213 2.480547 2.949060 4.236637 21 C 3.209964 3.324728 3.325098 3.209865 3.718851 22 H 4.284716 4.313811 4.314097 4.284564 4.711656 23 H 2.792088 3.383098 3.383930 2.792316 3.080750 6 7 8 9 10 6 H 0.000000 7 C 3.887065 0.000000 8 H 4.951086 1.106110 0.000000 9 C 3.320562 1.558578 2.251403 0.000000 10 H 4.248574 2.251323 2.467134 1.106054 0.000000 11 H 2.457353 3.513659 4.280514 2.199539 2.537536 12 H 4.319171 2.199782 2.537704 3.513701 4.280640 13 C 3.291730 2.927953 3.410243 2.482364 2.795635 14 H 4.226652 3.321673 3.517921 2.720490 2.574471 15 H 3.310012 3.942072 4.479398 3.454863 3.789854 16 C 3.858137 2.482406 2.795444 2.927876 3.410501 17 H 4.895813 2.720948 2.574696 3.322152 3.518830 18 H 4.123779 3.454797 3.789751 3.941853 4.479682 19 O 4.237319 1.443984 2.019040 2.382501 3.124069 20 O 3.451591 2.382612 3.124659 1.444073 2.019152 21 C 3.718935 2.346072 3.133055 2.346126 3.132806 22 H 4.711653 3.179827 3.729879 3.179833 3.729498 23 H 3.081397 2.887559 3.848633 2.887915 3.848820 11 12 13 14 15 11 H 0.000000 12 H 4.816856 0.000000 13 C 2.217163 3.516279 0.000000 14 H 2.560109 4.216484 1.102772 0.000000 15 H 2.529493 4.187202 1.104425 1.764836 0.000000 16 C 3.516407 2.216824 1.546571 2.195638 2.189787 17 H 4.216920 2.559762 2.195655 2.330837 2.915812 18 H 4.187168 2.528811 2.189858 2.916286 2.311863 19 O 4.331547 2.768613 4.234476 4.695472 5.178492 20 O 2.767839 4.331554 3.790184 4.083809 4.635337 21 C 3.877609 3.877766 4.519182 5.004238 5.362476 22 H 4.751753 4.752095 5.515577 5.892202 6.395691 23 H 3.916810 3.916133 4.649245 5.328419 5.323137 16 17 18 19 20 16 C 0.000000 17 H 1.102731 0.000000 18 H 1.104524 1.764906 0.000000 19 O 3.790362 4.084197 4.635397 0.000000 20 O 4.234256 4.695996 5.177905 2.304253 0.000000 21 C 4.519073 5.004588 5.362010 1.439864 1.439837 22 H 5.515524 5.892665 6.395324 2.053796 2.053916 23 H 4.648880 5.328356 5.322214 2.085508 2.085716 21 22 23 21 C 0.000000 22 H 1.098057 0.000000 23 H 1.098978 1.863558 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600588 0.670313 1.469933 2 6 0 -0.723832 1.302342 0.099226 3 6 0 -0.724253 -1.302400 0.098537 4 6 0 -0.600509 -0.671124 1.469507 5 1 0 -0.522469 1.308999 2.335059 6 1 0 -0.522591 -1.310294 2.334339 7 6 0 0.427781 0.779499 -0.802351 8 1 0 0.404775 1.234039 -1.810490 9 6 0 0.427654 -0.779078 -0.802694 10 1 0 0.405016 -1.233095 -1.811015 11 1 0 -0.706945 -2.408458 0.143762 12 1 0 -0.707102 2.408398 0.145155 13 6 0 -2.040414 -0.773037 -0.536733 14 1 0 -2.156380 -1.164719 -1.561059 15 1 0 -2.901986 -1.155838 0.038516 16 6 0 -2.040298 0.773533 -0.536105 17 1 0 -2.156805 1.166118 -1.559979 18 1 0 -2.901506 1.156024 0.040086 19 8 0 1.722614 1.152074 -0.283039 20 8 0 1.722200 -1.152178 -0.282795 21 6 0 2.326090 -0.000112 0.334610 22 1 0 3.388408 -0.000208 0.056744 23 1 0 2.109285 0.000246 1.411989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270939 1.1690039 1.0615275 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16108 -1.10573 -1.04415 -0.96522 -0.96062 Alpha occ. eigenvalues -- -0.95222 -0.85740 -0.80251 -0.77612 -0.76450 Alpha occ. eigenvalues -- -0.66415 -0.63922 -0.63770 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55838 -0.53883 -0.51919 -0.51500 -0.50931 Alpha occ. eigenvalues -- -0.48822 -0.48547 -0.47211 -0.46958 -0.44224 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38062 -0.37893 -0.35035 Alpha virt. eigenvalues -- 0.03702 0.06157 0.08179 0.11363 0.12287 Alpha virt. eigenvalues -- 0.12601 0.13298 0.13586 0.14173 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16503 0.17156 0.19036 0.19122 Alpha virt. eigenvalues -- 0.19570 0.20032 0.20332 0.20882 0.20983 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22495 0.22706 0.22743 Alpha virt. eigenvalues -- 0.23014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122449 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159051 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854594 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854594 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899105 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862675 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899131 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862708 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858970 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858977 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271151 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867848 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858612 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271162 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867856 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858606 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483886 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483903 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773145 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865891 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884042 Mulliken charges: 1 1 C -0.159123 2 C -0.122522 3 C -0.122449 4 C -0.159051 5 H 0.145406 6 H 0.145406 7 C 0.100895 8 H 0.137325 9 C 0.100869 10 H 0.137292 11 H 0.141030 12 H 0.141023 13 C -0.271151 14 H 0.132152 15 H 0.141388 16 C -0.271162 17 H 0.132144 18 H 0.141394 19 O -0.483886 20 O -0.483903 21 C 0.226855 22 H 0.134109 23 H 0.115958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013717 2 C 0.018501 3 C 0.018581 4 C -0.013645 7 C 0.238220 9 C 0.238161 13 C 0.002390 16 C 0.002376 19 O -0.483886 20 O -0.483903 21 C 0.476922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2754 Y= 0.0007 Z= -0.0438 Tot= 2.2758 N-N= 3.880213696495D+02 E-N=-6.996400481576D+02 KE=-3.767634097431D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C9H12O2|ZH3615|16-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.4205899868,-0.2915486194,0.1224654144|C,1.08701 72709,-0.4243847302,0.0680373494|C,0.2094543267,2.0272757191,0.0053503 782|C,-0.8725036387,0.9710540019,0.0898793848|H,-1.022310296,-1.184242 5813,0.1815872993|H,-1.9047878629,1.2811001098,0.1182476308|C,1.609785 8326,0.2855879825,-1.2106611496|H,2.7067746152,0.1928757708,-1.3178956 534|C,1.0846055791,1.7525353383,-1.2482843936|H,1.8753750611,2.5149273 757,-1.3778864678|H,-0.2078298425,3.0520538887,-0.0322120557|H,1.41501 99166,-1.4816865679,0.084656082|C,1.1435492375,1.8309871444,1.23213899 36|H,1.9818118195,2.5465162914,1.1941898855|H,0.5841196301,2.061057956 5,2.1561845856|C,1.6644161161,0.3752466123,1.2695233125|H,2.766760328, 0.3525670425,1.2511433922|H,1.3621003589,-0.1152590241,2.2118520146|O, 1.0906619676,-0.3271224095,-2.410738479|O,0.3135455399,1.8414286847,-2 .4660332187|C,0.0511196045,0.5108512369,-2.9495882753|H,0.1790828908,0 .5287718685,-4.0400167791|H,-0.9274624584,0.1692658181,-2.5842826207|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140571|RMSD=3.517e-009|RMSF= 3.512e-005|Dipole=0.1268307,0.0678798,0.883746|PG=C01 [X(C9H12O2)]||@ NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 20:37:15 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4205899868,-0.2915486194,0.1224654144 C,0,1.0870172709,-0.4243847302,0.0680373494 C,0,0.2094543267,2.0272757191,0.0053503782 C,0,-0.8725036387,0.9710540019,0.0898793848 H,0,-1.022310296,-1.1842425813,0.1815872993 H,0,-1.9047878629,1.2811001098,0.1182476308 C,0,1.6097858326,0.2855879825,-1.2106611496 H,0,2.7067746152,0.1928757708,-1.3178956534 C,0,1.0846055791,1.7525353383,-1.2482843936 H,0,1.8753750611,2.5149273757,-1.3778864678 H,0,-0.2078298425,3.0520538887,-0.0322120557 H,0,1.4150199166,-1.4816865679,0.084656082 C,0,1.1435492375,1.8309871444,1.2321389936 H,0,1.9818118195,2.5465162914,1.1941898855 H,0,0.5841196301,2.0610579565,2.1561845856 C,0,1.6644161161,0.3752466123,1.2695233125 H,0,2.766760328,0.3525670425,1.2511433922 H,0,1.3621003589,-0.1152590241,2.2118520146 O,0,1.0906619676,-0.3271224095,-2.410738479 O,0,0.3135455399,1.8414286847,-2.4660332187 C,0,0.0511196045,0.5108512369,-2.9495882753 H,0,0.1790828908,0.5287718685,-4.0400167791 H,0,-0.9274624584,0.1692658181,-2.5842826207 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5532 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5545 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5534 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5544 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1061 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5586 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.444 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1061 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4441 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1028 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1044 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5466 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1027 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1045 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4399 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4398 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0981 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6489 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0075 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.3436 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.9386 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.2194 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.2699 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.4367 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0316 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.6914 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.9172 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.2219 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.2905 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.4065 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0249 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.7262 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.6538 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.3385 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0078 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 112.0429 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6754 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 111.6693 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 114.2509 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 103.9105 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9616 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.6837 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 112.0518 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 111.6446 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 114.2479 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9641 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 103.9162 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.3471 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2469 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.8973 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.1805 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.828 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.2705 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.9022 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.356 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2271 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8318 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.2702 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.1825 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.8828 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.883 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.2929 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 107.2774 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.73 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 107.2886 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.7486 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0361 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.6821 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.293 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.6756 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 123.2923 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.6814 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.35 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0243 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9909 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9965 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0187 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -178.2517 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 53.769 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.15 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -54.5747 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.4459 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 61.5269 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 66.5876 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -61.3917 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -177.3107 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7644 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -177.2938 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.3325 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.5286 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.0009 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -177.3745 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.1211 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.3494 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.0242 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 56.7099 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -123.3041 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.2691 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.745 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.6401 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.3459 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -53.7842 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 178.227 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.1285 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.4299 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 54.5813 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -61.5172 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 61.3869 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -66.6019 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 177.2995 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 177.249 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.3733 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7335 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 60.974 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 177.3518 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.5415 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.355 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.0227 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.1295 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0086 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 126.7681 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -120.0644 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -126.7343 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0251 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 113.1926 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 120.1051 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -113.1355 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0321 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 103.926 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -135.1135 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -14.8368 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -103.9774 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 14.7839 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 135.061 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0169 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 122.2644 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.4514 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -122.2136 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0339 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.3181 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.5068 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -117.2457 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0385 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 24.326 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 138.8555 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -94.2819 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -24.3031 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -138.8249 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 94.2926 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420590 -0.291549 0.122465 2 6 0 1.087017 -0.424385 0.068037 3 6 0 0.209454 2.027276 0.005350 4 6 0 -0.872504 0.971054 0.089879 5 1 0 -1.022310 -1.184243 0.181587 6 1 0 -1.904788 1.281100 0.118248 7 6 0 1.609786 0.285588 -1.210661 8 1 0 2.706775 0.192876 -1.317896 9 6 0 1.084606 1.752535 -1.248284 10 1 0 1.875375 2.514927 -1.377886 11 1 0 -0.207830 3.052054 -0.032212 12 1 0 1.415020 -1.481687 0.084656 13 6 0 1.143549 1.830987 1.232139 14 1 0 1.981812 2.546516 1.194190 15 1 0 0.584120 2.061058 2.156185 16 6 0 1.664416 0.375247 1.269523 17 1 0 2.766760 0.352567 1.251143 18 1 0 1.362100 -0.115259 2.211852 19 8 0 1.090662 -0.327122 -2.410738 20 8 0 0.313546 1.841429 -2.466033 21 6 0 0.051120 0.510851 -2.949588 22 1 0 0.179083 0.528772 -4.040017 23 1 0 -0.927462 0.169266 -2.584283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514426 0.000000 3 C 2.405747 2.604743 0.000000 4 C 1.341437 2.405712 1.514392 0.000000 5 H 1.078177 2.244892 3.444148 2.162442 0.000000 6 H 2.162426 3.444140 2.244893 1.078213 2.619292 7 C 2.496545 1.553196 2.544227 2.884966 3.320646 8 H 3.477027 2.219332 3.369364 3.924108 4.248644 9 C 2.884935 2.543952 1.553374 2.496332 3.886939 10 H 3.924133 3.369237 2.219559 3.476884 4.951000 11 H 3.353933 3.711106 1.107117 2.187980 4.319178 12 H 2.187995 1.107136 3.711131 3.353912 2.457325 13 C 2.860606 2.538707 1.554372 2.471581 3.858266 14 H 3.869721 3.300777 2.196406 3.442194 4.895781 15 H 3.268059 3.284919 2.183484 2.753085 4.124515 16 C 2.471358 1.554467 2.538552 2.860508 3.291521 17 H 3.442093 2.196572 3.300979 3.869794 4.226439 18 H 2.752199 2.183385 3.284463 3.267461 3.309096 19 O 2.949961 2.480686 3.486718 3.434002 3.452457 20 O 3.433493 3.486213 2.480547 2.949060 4.236637 21 C 3.209964 3.324728 3.325098 3.209865 3.718851 22 H 4.284716 4.313811 4.314097 4.284564 4.711656 23 H 2.792088 3.383098 3.383930 2.792316 3.080750 6 7 8 9 10 6 H 0.000000 7 C 3.887065 0.000000 8 H 4.951086 1.106110 0.000000 9 C 3.320562 1.558578 2.251403 0.000000 10 H 4.248574 2.251323 2.467134 1.106054 0.000000 11 H 2.457353 3.513659 4.280514 2.199539 2.537536 12 H 4.319171 2.199782 2.537704 3.513701 4.280640 13 C 3.291730 2.927953 3.410243 2.482364 2.795635 14 H 4.226652 3.321673 3.517921 2.720490 2.574471 15 H 3.310012 3.942072 4.479398 3.454863 3.789854 16 C 3.858137 2.482406 2.795444 2.927876 3.410501 17 H 4.895813 2.720948 2.574696 3.322152 3.518830 18 H 4.123779 3.454797 3.789751 3.941853 4.479682 19 O 4.237319 1.443984 2.019040 2.382501 3.124069 20 O 3.451591 2.382612 3.124659 1.444073 2.019152 21 C 3.718935 2.346072 3.133055 2.346126 3.132806 22 H 4.711653 3.179827 3.729879 3.179833 3.729498 23 H 3.081397 2.887559 3.848633 2.887915 3.848820 11 12 13 14 15 11 H 0.000000 12 H 4.816856 0.000000 13 C 2.217163 3.516279 0.000000 14 H 2.560109 4.216484 1.102772 0.000000 15 H 2.529493 4.187202 1.104425 1.764836 0.000000 16 C 3.516407 2.216824 1.546571 2.195638 2.189787 17 H 4.216920 2.559762 2.195655 2.330837 2.915812 18 H 4.187168 2.528811 2.189858 2.916286 2.311863 19 O 4.331547 2.768613 4.234476 4.695472 5.178492 20 O 2.767839 4.331554 3.790184 4.083809 4.635337 21 C 3.877609 3.877766 4.519182 5.004238 5.362476 22 H 4.751753 4.752095 5.515577 5.892202 6.395691 23 H 3.916810 3.916133 4.649245 5.328419 5.323137 16 17 18 19 20 16 C 0.000000 17 H 1.102731 0.000000 18 H 1.104524 1.764906 0.000000 19 O 3.790362 4.084197 4.635397 0.000000 20 O 4.234256 4.695996 5.177905 2.304253 0.000000 21 C 4.519073 5.004588 5.362010 1.439864 1.439837 22 H 5.515524 5.892665 6.395324 2.053796 2.053916 23 H 4.648880 5.328356 5.322214 2.085508 2.085716 21 22 23 21 C 0.000000 22 H 1.098057 0.000000 23 H 1.098978 1.863558 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600588 0.670313 1.469933 2 6 0 -0.723832 1.302342 0.099226 3 6 0 -0.724253 -1.302400 0.098537 4 6 0 -0.600509 -0.671124 1.469507 5 1 0 -0.522469 1.308999 2.335059 6 1 0 -0.522591 -1.310294 2.334339 7 6 0 0.427781 0.779499 -0.802351 8 1 0 0.404775 1.234039 -1.810490 9 6 0 0.427654 -0.779078 -0.802694 10 1 0 0.405016 -1.233095 -1.811015 11 1 0 -0.706945 -2.408458 0.143762 12 1 0 -0.707102 2.408398 0.145155 13 6 0 -2.040414 -0.773037 -0.536733 14 1 0 -2.156380 -1.164719 -1.561059 15 1 0 -2.901986 -1.155838 0.038516 16 6 0 -2.040298 0.773533 -0.536105 17 1 0 -2.156805 1.166118 -1.559979 18 1 0 -2.901506 1.156024 0.040086 19 8 0 1.722614 1.152074 -0.283039 20 8 0 1.722200 -1.152178 -0.282795 21 6 0 2.326090 -0.000112 0.334610 22 1 0 3.388408 -0.000208 0.056744 23 1 0 2.109285 0.000246 1.411989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270939 1.1690039 1.0615275 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0213696495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057119683 A.U. after 2 cycles NFock= 1 Conv=0.52D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.18D-09 Max=4.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.90 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16108 -1.10573 -1.04415 -0.96522 -0.96062 Alpha occ. eigenvalues -- -0.95222 -0.85740 -0.80251 -0.77612 -0.76450 Alpha occ. eigenvalues -- -0.66415 -0.63922 -0.63770 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55838 -0.53883 -0.51919 -0.51500 -0.50931 Alpha occ. eigenvalues -- -0.48822 -0.48547 -0.47211 -0.46958 -0.44224 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38062 -0.37893 -0.35035 Alpha virt. eigenvalues -- 0.03702 0.06157 0.08179 0.11363 0.12287 Alpha virt. eigenvalues -- 0.12601 0.13298 0.13586 0.14173 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16503 0.17156 0.19036 0.19122 Alpha virt. eigenvalues -- 0.19570 0.20032 0.20332 0.20882 0.20983 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22495 0.22706 0.22743 Alpha virt. eigenvalues -- 0.23014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122449 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159051 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854594 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854594 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899105 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862675 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899131 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862708 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858970 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858977 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271151 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867848 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858612 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271162 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867856 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858606 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483886 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483903 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773145 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865891 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884042 Mulliken charges: 1 1 C -0.159123 2 C -0.122522 3 C -0.122449 4 C -0.159051 5 H 0.145406 6 H 0.145406 7 C 0.100895 8 H 0.137325 9 C 0.100869 10 H 0.137292 11 H 0.141030 12 H 0.141023 13 C -0.271151 14 H 0.132152 15 H 0.141388 16 C -0.271162 17 H 0.132144 18 H 0.141394 19 O -0.483886 20 O -0.483903 21 C 0.226855 22 H 0.134109 23 H 0.115958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013717 2 C 0.018501 3 C 0.018581 4 C -0.013645 7 C 0.238220 9 C 0.238161 13 C 0.002390 16 C 0.002376 19 O -0.483886 20 O -0.483903 21 C 0.476922 APT charges: 1 1 C -0.180157 2 C -0.121323 3 C -0.121144 4 C -0.180070 5 H 0.162877 6 H 0.162870 7 C 0.267628 8 H 0.093273 9 C 0.267528 10 H 0.093205 11 H 0.125639 12 H 0.125631 13 C -0.278433 14 H 0.128528 15 H 0.137306 16 C -0.278366 17 H 0.128513 18 H 0.137285 19 O -0.648293 20 O -0.648311 21 C 0.472399 22 H 0.108687 23 H 0.044702 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017280 2 C 0.004309 3 C 0.004495 4 C -0.017200 7 C 0.360901 9 C 0.360733 13 C -0.012599 16 C -0.012568 19 O -0.648293 20 O -0.648311 21 C 0.625787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2754 Y= 0.0007 Z= -0.0438 Tot= 2.2758 N-N= 3.880213696495D+02 E-N=-6.996400481572D+02 KE=-3.767634097467D+01 Exact polarizability: 67.197 -0.005 75.386 4.158 0.003 58.119 Approx polarizability: 46.580 -0.003 61.815 5.057 0.002 43.055 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.7155 -3.5866 -3.3120 -0.0031 0.0394 0.1622 Low frequencies --- 101.1824 183.8979 224.1461 Diagonal vibrational polarizability: 11.8574611 6.1554366 12.5393101 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 101.1821 183.8978 224.1461 Red. masses -- 4.5802 2.5825 1.8992 Frc consts -- 0.0276 0.0515 0.0562 IR Inten -- 0.3313 7.4563 0.0608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.11 0.00 -0.04 0.02 0.08 -0.01 2 6 -0.07 0.03 -0.07 0.02 0.00 -0.04 -0.01 0.02 -0.03 3 6 0.07 0.03 0.07 0.02 0.00 -0.04 0.01 0.02 0.03 4 6 0.06 0.12 0.03 0.11 0.00 -0.04 -0.02 0.08 0.01 5 1 -0.11 0.17 -0.06 0.17 0.00 -0.05 0.05 0.10 -0.03 6 1 0.11 0.17 0.06 0.17 0.00 -0.05 -0.05 0.10 0.03 7 6 0.03 0.05 0.05 0.00 0.00 -0.07 -0.01 -0.04 -0.01 8 1 0.18 0.11 0.07 0.02 0.02 -0.06 0.01 -0.06 -0.02 9 6 -0.03 0.05 -0.05 0.00 0.00 -0.07 0.01 -0.04 0.01 10 1 -0.18 0.11 -0.07 0.02 -0.02 -0.06 -0.01 -0.06 0.02 11 1 0.14 0.04 0.13 0.02 0.00 -0.04 -0.01 0.02 0.10 12 1 -0.14 0.04 -0.13 0.02 0.00 -0.04 0.01 0.02 -0.10 13 6 0.00 -0.08 0.11 -0.02 0.00 0.06 0.08 -0.01 -0.14 14 1 -0.09 -0.22 0.17 -0.09 0.00 0.06 0.35 0.17 -0.24 15 1 0.06 0.00 0.24 0.02 0.00 0.12 -0.01 -0.21 -0.41 16 6 0.00 -0.08 -0.11 -0.02 0.00 0.06 -0.08 -0.01 0.14 17 1 0.09 -0.22 -0.17 -0.09 0.00 0.06 -0.35 0.17 0.24 18 1 -0.06 0.00 -0.24 0.02 0.00 0.12 0.01 -0.21 0.41 19 8 -0.03 -0.03 0.27 0.00 -0.02 -0.04 -0.04 -0.02 0.04 20 8 0.03 -0.03 -0.27 0.00 0.02 -0.04 0.04 -0.02 -0.04 21 6 0.00 -0.16 0.00 -0.21 0.00 0.22 0.00 -0.03 0.00 22 1 0.00 -0.07 0.00 -0.11 0.00 0.60 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 -0.58 0.00 0.14 0.00 -0.08 0.00 4 5 6 A A A Frequencies -- 238.3195 317.4457 352.4628 Red. masses -- 4.0846 4.6086 2.7531 Frc consts -- 0.1367 0.2736 0.2015 IR Inten -- 13.4632 0.7794 1.9277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 0.11 -0.05 0.06 0.03 0.13 0.00 0.07 2 6 0.03 0.00 0.10 -0.07 0.04 0.03 -0.03 0.00 0.09 3 6 0.03 0.00 0.10 0.07 0.04 -0.03 -0.03 0.00 0.09 4 6 -0.17 0.00 0.11 0.05 0.06 -0.03 0.13 0.00 0.07 5 1 -0.36 0.00 0.13 -0.12 0.04 0.04 0.33 0.00 0.05 6 1 -0.36 0.00 0.13 0.12 0.04 -0.04 0.33 0.00 0.05 7 6 0.00 0.00 0.05 0.05 0.19 0.06 -0.08 0.01 0.03 8 1 -0.13 -0.01 0.04 0.03 0.31 0.11 -0.12 0.00 0.03 9 6 0.00 0.00 0.05 -0.05 0.19 -0.06 -0.08 -0.01 0.03 10 1 -0.13 0.01 0.04 -0.03 0.31 -0.11 -0.12 0.00 0.03 11 1 0.04 0.00 0.11 0.26 0.04 -0.02 -0.06 0.00 0.13 12 1 0.04 0.00 0.11 -0.26 0.04 0.02 -0.06 0.00 0.13 13 6 0.07 0.00 -0.02 0.04 -0.15 -0.04 0.09 0.00 -0.14 14 1 0.17 0.00 -0.04 0.12 -0.12 -0.07 0.33 0.01 -0.18 15 1 0.02 0.00 -0.11 0.05 -0.26 -0.11 -0.04 -0.01 -0.36 16 6 0.07 0.00 -0.02 -0.04 -0.15 0.04 0.09 0.00 -0.14 17 1 0.17 0.00 -0.04 -0.12 -0.12 0.07 0.33 -0.01 -0.18 18 1 0.02 0.00 -0.11 -0.05 -0.26 0.11 -0.04 0.01 -0.36 19 8 0.11 -0.03 -0.21 0.20 -0.05 -0.12 -0.08 0.00 -0.01 20 8 0.11 0.03 -0.21 -0.20 -0.05 0.12 -0.08 0.00 -0.01 21 6 -0.06 0.00 0.03 0.00 -0.11 0.00 -0.08 0.00 -0.02 22 1 0.02 0.00 0.37 0.00 -0.31 0.00 -0.09 0.00 -0.03 23 1 -0.42 0.00 -0.04 0.00 0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 376.0456 457.2159 527.7252 Red. masses -- 3.3039 4.1002 3.5171 Frc consts -- 0.2753 0.5050 0.5771 IR Inten -- 0.3344 3.0631 0.1484 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 -0.04 -0.07 0.00 0.03 0.13 0.12 0.10 2 6 0.09 -0.03 -0.04 0.17 0.02 0.01 -0.08 0.06 0.13 3 6 -0.09 -0.03 0.04 0.17 -0.02 0.01 0.08 0.06 -0.13 4 6 -0.23 -0.02 0.04 -0.07 0.00 0.03 -0.13 0.12 -0.10 5 1 0.58 0.00 -0.09 -0.43 0.00 0.06 0.41 0.02 0.14 6 1 -0.58 0.00 0.09 -0.43 0.00 0.06 -0.41 0.02 -0.14 7 6 0.07 0.06 -0.04 -0.01 0.00 -0.15 -0.11 -0.02 0.07 8 1 0.13 0.04 -0.04 -0.01 0.03 -0.13 -0.23 0.04 0.10 9 6 -0.07 0.06 0.04 -0.01 0.00 -0.15 0.11 -0.02 -0.07 10 1 -0.13 0.04 0.04 -0.01 -0.03 -0.13 0.23 0.04 -0.10 11 1 0.03 -0.03 0.03 0.27 -0.02 0.03 0.13 0.06 -0.05 12 1 -0.03 -0.03 -0.03 0.27 0.02 0.03 -0.13 0.06 0.05 13 6 -0.06 -0.11 -0.01 0.18 -0.01 0.07 0.00 -0.03 0.00 14 1 -0.05 -0.11 -0.01 0.12 0.00 0.07 -0.21 -0.08 0.05 15 1 -0.10 -0.07 -0.04 0.19 0.01 0.10 0.12 -0.03 0.20 16 6 0.06 -0.11 0.01 0.18 0.01 0.07 0.00 -0.03 0.00 17 1 0.05 -0.11 0.01 0.12 0.00 0.07 0.21 -0.08 -0.05 18 1 0.10 -0.08 0.04 0.19 -0.01 0.10 -0.12 -0.03 -0.20 19 8 0.05 0.08 0.05 -0.15 0.04 0.06 -0.10 -0.09 -0.04 20 8 -0.05 0.08 -0.05 -0.15 -0.04 0.06 0.10 -0.09 0.04 21 6 0.00 0.03 0.00 -0.12 0.00 -0.06 0.00 -0.02 0.00 22 1 0.00 -0.03 0.00 -0.15 0.00 -0.18 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 589.2347 621.6408 689.9647 Red. masses -- 4.2527 6.6802 6.8034 Frc consts -- 0.8699 1.5210 1.9082 IR Inten -- 0.1704 2.2243 0.1005 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 -0.14 -0.02 0.01 -0.24 0.00 0.00 0.00 2 6 -0.15 0.01 -0.09 -0.01 0.36 0.00 -0.01 -0.03 -0.01 3 6 0.15 0.01 0.09 -0.01 -0.36 0.00 -0.01 0.03 -0.01 4 6 -0.08 -0.14 0.14 -0.02 -0.01 -0.24 0.00 0.00 0.00 5 1 0.36 -0.06 -0.21 0.05 -0.19 -0.08 0.08 0.01 -0.02 6 1 -0.36 -0.06 0.21 0.05 0.19 -0.08 0.08 -0.01 -0.02 7 6 -0.05 0.09 -0.04 -0.09 0.05 0.19 0.13 0.07 0.10 8 1 0.00 0.11 -0.03 -0.09 -0.19 0.07 -0.06 -0.16 0.00 9 6 0.05 0.09 0.04 -0.09 -0.05 0.19 0.13 -0.07 0.10 10 1 0.00 0.11 0.03 -0.09 0.19 0.07 -0.06 0.16 0.00 11 1 0.17 0.01 -0.08 -0.04 -0.34 0.01 -0.08 0.02 -0.02 12 1 -0.17 0.01 0.08 -0.04 0.34 0.01 -0.08 -0.02 -0.02 13 6 0.17 0.13 0.08 0.13 -0.04 0.07 -0.03 0.01 -0.01 14 1 0.24 0.06 0.10 0.02 0.06 0.05 -0.09 -0.03 0.01 15 1 0.21 0.06 0.11 0.08 0.09 0.08 0.01 0.02 0.06 16 6 -0.17 0.13 -0.08 0.13 0.04 0.07 -0.03 -0.01 -0.01 17 1 -0.24 0.06 -0.10 0.02 -0.06 0.05 -0.09 0.03 0.01 18 1 -0.21 0.06 -0.11 0.08 -0.09 0.08 0.01 -0.02 0.06 19 8 -0.01 -0.06 -0.03 -0.01 -0.01 -0.02 0.05 0.37 0.01 20 8 0.01 -0.06 0.03 -0.01 0.01 -0.02 0.05 -0.37 0.02 21 6 0.00 -0.07 0.00 -0.02 0.00 -0.01 -0.22 0.00 -0.20 22 1 0.00 -0.01 0.00 -0.02 0.00 -0.01 -0.17 0.00 0.10 23 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 -0.59 0.00 -0.25 13 14 15 A A A Frequencies -- 753.8038 787.0849 834.9026 Red. masses -- 5.4744 1.2791 1.4771 Frc consts -- 1.8328 0.4669 0.6066 IR Inten -- 0.6053 21.4432 55.5446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 2 6 0.09 0.12 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 3 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.01 4 6 0.02 -0.06 0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 5 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 6 1 0.27 -0.07 0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 7 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 0.02 0.00 -0.06 8 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 9 6 0.05 0.20 0.19 0.01 -0.01 -0.03 0.02 0.00 -0.06 10 1 0.04 0.16 0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 11 1 0.04 0.11 -0.15 0.00 -0.01 -0.01 0.06 -0.01 0.01 12 1 -0.04 0.11 0.15 0.00 0.02 -0.01 0.06 0.01 0.01 13 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 0.03 -0.01 0.04 14 1 -0.08 -0.07 -0.05 0.36 0.29 -0.11 0.08 0.09 0.00 15 1 -0.21 -0.04 -0.14 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 16 6 0.14 -0.08 0.04 -0.05 0.00 0.08 0.03 0.01 0.04 17 1 0.08 -0.07 0.05 0.36 -0.29 -0.11 0.08 -0.09 0.00 18 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 19 8 -0.17 -0.12 -0.03 0.01 0.01 0.01 0.01 0.00 0.01 20 8 0.17 -0.12 0.03 0.01 -0.01 0.01 0.01 0.00 0.01 21 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.32 0.00 0.01 0.00 0.01 0.01 0.00 0.02 23 1 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 893.6121 912.4720 924.7030 Red. masses -- 2.9548 2.4803 3.1980 Frc consts -- 1.3902 1.2167 1.6111 IR Inten -- 30.9010 17.3613 12.7749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.13 -0.02 0.00 -0.03 -0.01 -0.09 -0.08 2 6 0.03 0.03 -0.03 0.07 -0.10 -0.07 -0.01 0.26 0.02 3 6 -0.03 0.03 0.03 0.07 0.10 -0.07 0.01 0.26 -0.02 4 6 0.02 -0.03 0.13 -0.02 0.00 -0.03 0.01 -0.09 0.08 5 1 0.07 0.12 -0.24 0.13 0.09 -0.12 0.01 -0.21 0.03 6 1 -0.07 0.12 0.24 0.13 -0.10 -0.12 -0.01 -0.21 -0.03 7 6 -0.03 -0.03 0.21 -0.01 -0.13 0.15 -0.01 -0.10 0.02 8 1 -0.06 0.24 0.29 -0.11 -0.39 0.00 -0.01 -0.41 -0.11 9 6 0.03 -0.03 -0.21 -0.01 0.13 0.15 0.01 -0.10 -0.02 10 1 0.07 0.24 -0.29 -0.11 0.39 0.00 0.01 -0.41 0.11 11 1 0.00 0.05 0.04 0.27 0.09 -0.25 -0.04 0.22 -0.03 12 1 0.00 0.05 -0.04 0.27 -0.09 -0.25 0.04 0.22 0.03 13 6 -0.09 -0.01 0.02 0.01 0.00 0.03 0.00 -0.06 -0.03 14 1 0.13 0.01 -0.02 0.08 0.15 -0.05 -0.08 -0.16 0.02 15 1 -0.25 0.04 -0.22 0.08 -0.22 -0.03 0.12 -0.18 0.08 16 6 0.09 -0.01 -0.02 0.01 -0.01 0.03 0.00 -0.06 0.03 17 1 -0.13 0.01 0.02 0.08 -0.15 -0.05 0.08 -0.16 -0.02 18 1 0.25 0.03 0.22 0.08 0.21 -0.03 -0.12 -0.18 -0.08 19 8 -0.02 -0.05 -0.02 -0.06 -0.02 -0.03 0.04 0.04 0.02 20 8 0.02 -0.05 0.02 -0.06 0.02 -0.03 -0.04 0.04 -0.02 21 6 0.00 0.11 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 22 1 0.00 0.32 0.00 -0.05 0.00 -0.07 0.00 -0.28 0.00 23 1 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 954.6900 965.7102 966.2347 Red. masses -- 1.5863 2.2632 1.8348 Frc consts -- 0.8518 1.2435 1.0093 IR Inten -- 5.5787 1.0070 0.4150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.07 -0.01 0.00 -0.02 0.10 -0.01 0.08 2 6 0.00 0.02 -0.01 -0.06 -0.08 -0.04 0.03 0.04 -0.02 3 6 0.00 0.02 0.01 -0.06 0.08 -0.04 -0.03 0.05 0.02 4 6 0.12 0.00 -0.07 0.00 0.00 -0.02 -0.10 -0.01 -0.08 5 1 0.57 -0.10 0.07 -0.05 0.09 -0.09 -0.33 -0.19 0.24 6 1 -0.57 -0.10 -0.07 -0.07 -0.08 -0.08 0.33 -0.19 -0.24 7 6 0.00 0.00 -0.02 0.03 0.06 0.03 0.01 0.00 0.01 8 1 -0.02 -0.06 -0.05 0.05 0.11 0.05 0.09 -0.01 0.00 9 6 0.00 0.00 0.02 0.03 -0.06 0.03 -0.01 -0.01 -0.01 10 1 0.02 -0.06 0.05 0.05 -0.11 0.05 -0.09 -0.01 0.00 11 1 -0.02 0.01 -0.01 -0.54 0.06 -0.13 -0.02 0.03 0.00 12 1 0.02 0.01 0.01 -0.54 -0.06 -0.13 0.00 0.03 -0.01 13 6 -0.03 0.00 0.07 0.11 0.14 0.06 0.04 0.00 0.12 14 1 0.26 -0.03 0.03 0.07 0.19 0.02 0.41 -0.10 0.08 15 1 -0.16 -0.01 -0.17 0.08 0.11 0.04 -0.11 -0.04 -0.16 16 6 0.03 0.00 -0.07 0.11 -0.14 0.07 -0.03 0.00 -0.12 17 1 -0.26 -0.03 -0.02 0.08 -0.18 0.02 -0.41 -0.11 -0.08 18 1 0.16 -0.01 0.17 0.08 -0.11 0.04 0.12 -0.04 0.16 19 8 -0.01 0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.03 0.01 20 8 0.01 0.01 0.00 -0.01 0.03 -0.02 -0.01 -0.03 -0.01 21 6 0.00 -0.03 0.00 -0.05 0.00 0.02 0.00 0.07 0.00 22 1 0.00 -0.06 0.00 -0.10 0.00 -0.22 0.00 0.19 0.00 23 1 0.00 0.03 0.00 0.15 0.00 0.04 0.00 -0.07 0.00 22 23 24 A A A Frequencies -- 988.7365 999.9634 1034.7402 Red. masses -- 1.8830 1.7064 2.0060 Frc consts -- 1.0846 1.0053 1.2654 IR Inten -- 41.9999 14.2448 3.5500 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.02 0.01 0.00 0.00 0.01 0.02 0.15 2 6 0.00 -0.03 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 3 6 0.00 -0.03 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 4 6 -0.05 0.01 0.02 0.01 0.00 0.00 0.01 -0.02 0.15 5 1 -0.19 0.07 -0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 6 1 0.19 0.07 0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 7 6 -0.07 0.01 0.03 -0.05 -0.05 -0.02 0.00 -0.02 -0.04 8 1 -0.35 -0.05 0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 9 6 0.07 0.01 -0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 10 1 0.35 -0.05 -0.01 -0.04 0.02 -0.01 0.14 0.40 -0.22 11 1 0.04 -0.02 -0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 12 1 -0.04 -0.02 0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 13 6 -0.04 0.00 0.05 0.05 0.04 0.02 0.00 0.02 -0.01 14 1 0.16 0.02 0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 15 1 -0.17 0.05 -0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 16 6 0.04 0.00 -0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 17 1 -0.16 0.02 -0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 18 1 0.17 0.05 0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 19 8 -0.03 0.08 -0.01 -0.02 0.01 0.04 0.01 0.02 -0.01 20 8 0.03 0.08 0.01 -0.02 -0.01 0.04 0.01 -0.02 -0.01 21 6 0.00 -0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 22 1 0.00 -0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 23 1 0.00 0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 25 26 27 A A A Frequencies -- 1049.7374 1062.0316 1067.6907 Red. masses -- 2.2931 1.6324 1.3056 Frc consts -- 1.4888 1.0848 0.8769 IR Inten -- 2.1939 2.6969 4.8478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.01 0.00 0.00 0.01 -0.01 0.01 2 6 0.06 0.02 -0.04 0.08 0.01 0.00 -0.05 0.01 -0.01 3 6 0.06 -0.02 -0.04 -0.08 0.01 0.00 0.05 0.01 0.01 4 6 0.00 0.00 0.05 0.01 0.00 0.00 -0.01 -0.01 -0.01 5 1 0.04 0.09 -0.02 0.05 -0.02 0.01 -0.02 -0.05 0.05 6 1 0.04 -0.09 -0.02 -0.05 -0.02 -0.01 0.02 -0.06 -0.05 7 6 0.03 0.09 0.06 0.06 0.02 0.04 0.05 -0.01 0.00 8 1 0.28 0.25 0.12 0.01 0.24 0.12 0.25 0.03 0.01 9 6 0.03 -0.09 0.06 -0.06 0.02 -0.04 -0.05 -0.01 0.00 10 1 0.28 -0.25 0.12 -0.01 0.24 -0.12 -0.25 0.03 -0.01 11 1 -0.03 -0.02 0.04 -0.43 0.00 0.04 0.29 0.01 0.06 12 1 -0.03 0.02 0.04 0.43 0.00 -0.04 -0.29 0.01 -0.05 13 6 -0.03 -0.03 -0.03 0.09 -0.02 0.00 -0.04 0.01 -0.01 14 1 -0.16 0.20 -0.10 0.02 -0.18 0.06 -0.04 0.11 -0.04 15 1 0.16 -0.30 0.06 0.16 -0.07 0.10 -0.05 0.02 -0.03 16 6 -0.03 0.03 -0.03 -0.09 -0.02 0.00 0.04 0.01 0.01 17 1 -0.16 -0.20 -0.10 -0.02 -0.18 -0.06 0.04 0.10 0.04 18 1 0.16 0.30 0.06 -0.15 -0.07 -0.10 0.05 0.02 0.03 19 8 -0.01 -0.10 0.03 -0.06 0.00 -0.01 -0.03 -0.04 0.02 20 8 -0.01 0.10 0.03 0.07 0.00 0.01 0.03 -0.04 -0.02 21 6 -0.08 0.00 -0.18 0.00 -0.03 0.00 0.00 0.07 0.00 22 1 -0.01 0.00 0.12 0.00 -0.21 0.00 0.00 -0.41 0.00 23 1 -0.35 0.00 -0.18 0.00 0.47 0.00 0.00 0.67 0.00 28 29 30 A A A Frequencies -- 1081.6705 1086.5211 1108.8861 Red. masses -- 3.0034 1.5267 1.5119 Frc consts -- 2.0704 1.0619 1.0953 IR Inten -- 14.2376 14.3178 40.3151 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.02 0.01 0.03 2 6 -0.03 0.01 -0.02 -0.02 0.02 0.02 -0.07 0.01 -0.03 3 6 0.03 0.01 0.02 -0.02 -0.02 0.02 -0.07 -0.01 -0.03 4 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 5 1 -0.02 -0.12 0.09 0.01 -0.12 0.10 -0.08 0.22 -0.12 6 1 0.02 -0.12 -0.09 0.01 0.12 0.09 -0.08 -0.22 -0.12 7 6 0.19 0.01 0.10 0.09 -0.04 0.01 -0.05 -0.05 0.01 8 1 0.06 -0.25 -0.05 0.24 -0.16 -0.06 0.04 0.38 0.20 9 6 -0.20 0.01 -0.10 0.09 0.04 0.01 -0.05 0.05 0.01 10 1 -0.07 -0.25 0.05 0.24 0.16 -0.06 0.04 -0.38 0.20 11 1 0.29 0.01 0.23 0.01 -0.02 -0.19 0.30 -0.02 -0.30 12 1 -0.29 0.01 -0.22 0.01 0.02 -0.19 0.30 0.02 -0.30 13 6 0.00 0.02 -0.01 -0.02 0.02 0.02 0.04 -0.04 0.02 14 1 -0.05 0.09 -0.03 0.20 -0.29 0.11 0.00 0.01 0.00 15 1 0.03 0.00 0.02 -0.24 0.32 -0.11 -0.08 0.14 -0.04 16 6 0.00 0.02 0.01 -0.02 -0.02 0.02 0.04 0.04 0.02 17 1 0.04 0.08 0.03 0.20 0.29 0.11 0.00 -0.02 0.00 18 1 -0.02 0.01 -0.02 -0.24 -0.32 -0.11 -0.08 -0.14 -0.04 19 8 -0.09 0.06 -0.08 -0.02 -0.06 0.01 0.05 0.01 0.01 20 8 0.09 0.06 0.08 -0.02 0.06 0.01 0.05 -0.01 0.01 21 6 0.00 -0.19 0.00 -0.07 0.00 -0.09 -0.07 0.00 -0.02 22 1 0.00 0.56 0.00 -0.06 0.00 -0.05 -0.07 0.00 -0.12 23 1 0.00 -0.18 0.00 -0.15 0.00 -0.08 0.06 0.00 0.00 31 32 33 A A A Frequencies -- 1115.2639 1115.5704 1144.4196 Red. masses -- 1.3595 1.3126 1.1289 Frc consts -- 0.9963 0.9625 0.8711 IR Inten -- 0.6926 0.9138 0.3528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 0.02 -0.01 2 6 -0.05 -0.02 -0.05 0.00 -0.01 0.05 0.01 -0.01 0.03 3 6 -0.05 0.03 -0.04 -0.01 0.00 -0.06 -0.01 -0.01 -0.03 4 6 0.00 0.01 0.00 0.00 0.02 0.03 0.00 0.02 0.01 5 1 -0.05 0.34 -0.26 -0.02 0.19 -0.14 -0.01 0.17 -0.12 6 1 -0.05 -0.36 -0.27 0.01 0.14 0.10 0.01 0.17 0.12 7 6 -0.01 0.04 0.01 0.04 0.00 -0.01 0.03 0.00 0.01 8 1 0.16 -0.24 -0.12 0.04 -0.10 -0.05 0.04 -0.19 -0.07 9 6 0.00 -0.04 0.00 -0.05 -0.01 0.01 -0.04 0.00 -0.01 10 1 0.16 0.26 -0.13 -0.02 -0.07 0.03 -0.04 -0.19 0.07 11 1 0.01 0.03 0.42 -0.04 -0.02 -0.35 0.11 -0.02 -0.42 12 1 0.00 -0.03 0.36 0.04 -0.02 0.40 -0.11 -0.02 0.42 13 6 0.04 -0.08 0.03 -0.01 -0.01 0.09 0.03 0.00 -0.03 14 1 0.09 -0.13 0.04 0.01 0.31 -0.06 0.12 -0.32 0.08 15 1 -0.08 0.10 -0.03 0.11 -0.40 -0.01 -0.10 0.27 -0.04 16 6 0.04 0.08 0.04 0.01 0.00 -0.08 -0.03 0.00 0.03 17 1 0.09 0.08 0.03 0.00 0.33 0.07 -0.12 -0.32 -0.08 18 1 -0.06 -0.04 -0.03 -0.12 -0.41 0.01 0.10 0.27 0.04 19 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 20 8 0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.02 0.00 0.06 0.00 0.00 0.05 0.00 23 1 -0.02 0.00 -0.01 0.00 0.06 0.00 0.00 0.10 0.00 34 35 36 A A A Frequencies -- 1145.4622 1156.0811 1183.9886 Red. masses -- 4.0738 1.7006 1.4852 Frc consts -- 3.1493 1.3391 1.2266 IR Inten -- 155.5397 6.1624 2.3206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.12 0.02 0.00 0.05 0.03 0.01 3 6 0.03 0.04 0.02 0.12 -0.02 0.00 0.05 -0.03 0.01 4 6 -0.01 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 5 1 0.03 -0.23 0.12 0.08 0.31 -0.22 0.01 0.20 -0.15 6 1 0.03 0.23 0.12 0.08 -0.31 -0.22 0.01 -0.20 -0.15 7 6 -0.19 -0.08 -0.05 -0.08 0.06 0.01 0.02 0.02 0.01 8 1 0.15 -0.35 -0.16 -0.09 0.03 0.00 -0.08 0.03 0.02 9 6 -0.18 0.08 -0.05 -0.08 -0.06 0.01 0.02 -0.02 0.01 10 1 0.15 0.36 -0.16 -0.09 -0.03 -0.01 -0.08 -0.03 0.02 11 1 -0.02 0.05 0.30 -0.19 -0.04 -0.24 0.30 0.00 0.24 12 1 -0.01 -0.05 0.28 -0.19 0.04 -0.24 0.30 0.00 0.24 13 6 0.00 0.10 -0.01 -0.06 0.04 0.00 -0.04 0.13 -0.01 14 1 -0.03 0.11 -0.02 0.27 -0.35 0.10 -0.15 0.26 -0.06 15 1 0.07 -0.03 0.03 -0.04 -0.02 -0.03 -0.21 0.33 -0.11 16 6 0.00 -0.10 -0.01 -0.06 -0.04 0.00 -0.04 -0.13 -0.01 17 1 -0.03 -0.10 -0.02 0.27 0.35 0.10 -0.15 -0.26 -0.06 18 1 0.07 0.02 0.03 -0.04 0.02 -0.03 -0.21 -0.34 -0.11 19 8 0.18 -0.03 0.09 0.02 0.01 0.01 -0.02 0.00 0.00 20 8 0.18 0.03 0.09 0.02 -0.01 0.01 -0.02 0.00 0.00 21 6 -0.19 0.00 -0.12 0.01 0.00 0.01 0.01 0.00 0.00 22 1 -0.13 0.00 -0.13 0.03 0.00 0.05 0.01 0.00 0.00 23 1 0.13 0.00 -0.03 0.06 0.00 0.02 -0.03 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9698 1214.1094 1216.4598 Red. masses -- 1.8932 1.6053 1.6128 Frc consts -- 1.5928 1.3942 1.4062 IR Inten -- 0.7921 9.9774 0.6446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.04 2 6 0.16 -0.01 0.01 0.02 -0.03 -0.06 0.02 0.03 0.05 3 6 -0.16 -0.01 -0.01 0.02 0.03 -0.06 -0.02 0.03 -0.04 4 6 0.03 -0.01 0.01 0.00 0.01 0.02 0.01 0.01 0.04 5 1 0.04 0.00 -0.01 0.04 -0.24 0.18 0.00 -0.05 0.02 6 1 -0.04 0.00 0.01 0.05 0.24 0.18 0.00 -0.06 -0.03 7 6 -0.02 0.03 0.02 -0.08 0.05 0.04 0.06 -0.10 -0.08 8 1 -0.32 -0.17 -0.06 0.56 0.09 0.02 -0.12 0.50 0.21 9 6 0.02 0.03 -0.02 -0.09 -0.05 0.04 -0.06 -0.10 0.08 10 1 0.32 -0.17 0.06 0.57 -0.07 0.02 0.10 0.51 -0.21 11 1 0.50 0.01 0.18 0.16 0.03 0.04 0.31 0.02 -0.09 12 1 -0.51 0.01 -0.18 0.15 -0.02 0.04 -0.31 0.02 0.09 13 6 0.08 0.00 0.03 0.00 0.02 0.01 0.01 0.01 0.01 14 1 -0.07 0.11 -0.01 0.09 -0.03 0.01 0.06 -0.06 0.02 15 1 0.08 -0.02 0.05 -0.05 0.10 -0.01 -0.01 0.03 -0.02 16 6 -0.08 0.00 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.01 17 1 0.08 0.11 0.01 0.09 0.03 0.01 -0.06 -0.06 -0.02 18 1 -0.08 -0.02 -0.05 -0.05 -0.10 -0.01 0.01 0.03 0.02 19 8 0.01 -0.03 0.03 -0.03 0.05 -0.04 -0.01 0.03 -0.01 20 8 -0.01 -0.03 -0.03 -0.03 -0.05 -0.04 0.01 0.03 0.01 21 6 0.00 0.04 0.00 0.06 0.00 0.05 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.04 0.00 0.05 0.00 -0.10 0.00 23 1 0.00 0.14 0.00 0.05 0.00 0.03 0.00 -0.28 0.00 40 41 42 A A A Frequencies -- 1232.2073 1234.3773 1265.9791 Red. masses -- 1.6122 1.8944 1.4282 Frc consts -- 1.4423 1.7006 1.3487 IR Inten -- 3.7010 3.2967 0.0063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 -0.05 0.02 2 6 0.07 0.00 -0.07 -0.01 -0.05 -0.06 0.00 0.01 0.12 3 6 -0.07 0.00 0.07 -0.01 0.05 -0.06 0.00 0.01 -0.12 4 6 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 -0.05 -0.02 5 1 0.02 -0.03 0.04 0.02 -0.22 0.17 -0.03 0.34 -0.27 6 1 -0.02 -0.03 -0.04 0.02 0.22 0.17 0.03 0.34 0.27 7 6 -0.08 -0.01 0.05 -0.02 0.16 0.01 0.00 0.01 -0.02 8 1 0.51 0.05 0.03 -0.41 -0.17 -0.10 0.26 -0.04 -0.04 9 6 0.08 0.00 -0.05 -0.02 -0.16 0.01 0.00 0.01 0.02 10 1 -0.50 0.05 -0.03 -0.42 0.17 -0.10 -0.26 -0.04 0.04 11 1 0.16 0.00 -0.23 0.21 0.03 -0.21 -0.01 0.02 0.39 12 1 -0.16 -0.01 0.23 0.21 -0.03 -0.21 0.00 0.03 -0.39 13 6 0.03 0.00 0.00 0.02 -0.05 0.02 0.02 0.01 0.03 14 1 -0.12 0.04 0.00 -0.03 0.06 -0.01 0.01 -0.08 0.05 15 1 0.04 -0.05 0.01 -0.15 0.18 -0.10 -0.08 -0.01 -0.13 16 6 -0.03 0.00 0.00 0.02 0.05 0.02 -0.02 0.01 -0.03 17 1 0.12 0.04 0.00 -0.03 -0.06 -0.01 -0.02 -0.08 -0.05 18 1 -0.04 -0.05 -0.01 -0.15 -0.18 -0.10 0.07 -0.01 0.12 19 8 -0.04 0.03 -0.05 0.02 -0.03 0.03 -0.02 0.01 -0.02 20 8 0.04 0.03 0.05 0.02 0.03 0.03 0.02 0.01 0.02 21 6 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 22 1 0.00 -0.31 0.00 0.04 0.00 0.13 0.00 -0.18 0.00 23 1 0.00 -0.36 0.00 0.07 0.00 0.00 0.00 -0.20 0.00 43 44 45 A A A Frequencies -- 1269.8751 1284.4883 1290.4542 Red. masses -- 1.6493 1.1252 1.1231 Frc consts -- 1.5670 1.0938 1.1019 IR Inten -- 9.2962 19.2335 3.4303 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.02 -0.02 0.00 0.00 0.01 2 6 -0.10 0.01 0.07 -0.02 -0.01 0.00 0.00 0.00 -0.02 3 6 -0.10 -0.01 0.06 0.02 -0.01 0.00 0.00 0.00 -0.02 4 6 0.01 -0.01 -0.02 0.00 0.02 0.02 0.00 0.00 0.01 5 1 -0.05 0.10 -0.08 0.00 -0.10 0.07 0.01 -0.03 0.03 6 1 -0.05 -0.09 -0.07 0.00 -0.10 -0.07 0.01 0.03 0.03 7 6 0.02 0.07 -0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.00 8 1 0.10 -0.14 -0.10 0.01 0.01 0.00 -0.06 -0.01 -0.01 9 6 0.02 -0.07 -0.02 0.01 -0.01 0.01 -0.02 -0.01 0.00 10 1 0.10 0.14 -0.10 -0.01 0.01 0.00 -0.06 0.01 -0.01 11 1 0.43 -0.01 -0.14 -0.01 -0.01 -0.02 0.02 0.00 0.02 12 1 0.43 0.01 -0.15 0.01 -0.01 0.02 0.02 0.00 0.02 13 6 0.00 0.09 -0.02 0.04 0.03 0.02 0.01 0.01 0.01 14 1 0.09 -0.17 0.06 -0.42 -0.16 0.14 -0.05 -0.08 0.04 15 1 0.25 -0.30 0.13 -0.18 -0.17 -0.42 -0.02 -0.06 -0.08 16 6 0.00 -0.09 -0.02 -0.04 0.03 -0.02 0.01 -0.01 0.01 17 1 0.08 0.17 0.06 0.42 -0.16 -0.14 -0.05 0.08 0.04 18 1 0.25 0.30 0.13 0.18 -0.16 0.42 -0.02 0.06 -0.08 19 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 20 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 21 6 0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.05 22 1 0.02 0.00 0.04 0.00 0.15 0.00 -0.12 0.00 -0.65 23 1 0.02 0.00 0.00 0.00 0.14 0.00 -0.70 0.00 -0.10 46 47 48 A A A Frequencies -- 1293.3298 1293.8427 1296.3084 Red. masses -- 1.6075 1.1340 1.6169 Frc consts -- 1.5843 1.1184 1.6009 IR Inten -- 6.3697 23.0985 0.2547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.08 0.00 0.00 -0.01 0.01 -0.03 0.07 2 6 -0.02 -0.02 0.04 0.00 -0.01 0.03 -0.01 0.00 -0.07 3 6 0.02 -0.02 -0.04 0.00 0.01 0.03 0.01 0.00 0.07 4 6 0.00 0.05 0.08 0.00 0.00 -0.01 -0.01 -0.03 -0.07 5 1 0.01 -0.26 0.17 -0.01 0.03 -0.03 -0.01 0.15 -0.08 6 1 -0.01 -0.26 -0.17 -0.01 -0.03 -0.03 0.01 0.15 0.08 7 6 0.06 0.04 0.02 -0.01 0.01 -0.01 0.06 0.02 0.02 8 1 -0.07 -0.15 -0.07 0.03 -0.05 -0.03 -0.29 -0.04 -0.01 9 6 -0.06 0.04 -0.02 -0.01 -0.01 -0.01 -0.06 0.02 -0.02 10 1 0.07 -0.15 0.07 0.03 0.05 -0.03 0.29 -0.04 0.01 11 1 -0.14 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 -0.04 12 1 0.14 -0.02 0.00 0.00 0.00 -0.09 -0.04 -0.01 0.04 13 6 0.04 -0.03 0.02 -0.04 -0.04 -0.02 -0.04 0.07 -0.03 14 1 -0.08 0.13 -0.04 0.33 0.29 -0.17 -0.05 -0.28 0.11 15 1 -0.12 0.18 -0.07 0.12 0.26 0.39 0.13 -0.34 -0.04 16 6 -0.03 -0.04 -0.02 -0.04 0.04 -0.02 0.04 0.07 0.03 17 1 0.07 0.14 0.04 0.34 -0.28 -0.17 0.05 -0.28 -0.11 18 1 0.12 0.18 0.07 0.13 -0.26 0.39 -0.13 -0.34 0.04 19 8 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 20 8 0.04 -0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 21 6 0.00 0.11 0.00 0.02 0.00 0.01 0.00 0.09 0.00 22 1 0.00 -0.52 0.00 -0.03 0.00 -0.15 0.00 -0.38 0.00 23 1 0.00 -0.47 0.00 -0.16 0.00 -0.02 0.00 -0.34 0.00 49 50 51 A A A Frequencies -- 1312.0309 1332.4994 1745.7107 Red. masses -- 1.7597 1.7869 8.3652 Frc consts -- 1.7847 1.8693 15.0200 IR Inten -- 19.8798 16.7265 0.0080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 0.57 -0.05 2 6 0.03 -0.05 0.14 0.02 -0.06 0.08 0.00 -0.04 0.00 3 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 0.04 0.00 4 6 -0.01 0.00 -0.06 0.01 0.05 0.10 0.00 -0.57 -0.05 5 1 0.00 0.11 -0.13 0.02 -0.26 0.15 0.03 0.15 0.29 6 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 0.03 -0.15 0.29 7 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 8 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 0.01 -0.01 -0.01 9 6 -0.03 -0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 10 1 0.27 0.12 -0.08 -0.18 -0.08 0.04 0.01 0.01 -0.01 11 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 0.02 -0.01 0.24 12 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 0.02 0.01 0.24 13 6 0.02 -0.06 -0.01 -0.07 0.07 -0.02 0.00 -0.01 0.00 14 1 -0.39 0.16 -0.03 0.27 -0.33 0.09 -0.01 0.01 0.00 15 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 0.01 0.00 16 6 0.03 0.06 -0.01 0.07 0.07 0.02 0.00 0.01 0.00 17 1 -0.39 -0.16 -0.03 -0.27 -0.33 -0.09 -0.01 -0.01 0.00 18 1 -0.13 -0.04 -0.18 -0.18 -0.28 -0.10 0.00 -0.01 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 23 1 -0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2660.8634 2666.5566 2688.6028 Red. masses -- 1.0895 1.0812 1.0921 Frc consts -- 4.5450 4.5297 4.6512 IR Inten -- 22.4204 0.1333 66.8084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.03 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.03 0.06 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.02 0.00 -0.05 -0.03 0.00 0.06 14 1 0.00 0.00 0.00 0.07 0.18 0.46 -0.08 -0.19 -0.46 15 1 0.00 0.00 0.00 -0.40 -0.18 0.24 0.39 0.18 -0.23 16 6 0.00 0.00 0.00 -0.02 0.00 0.05 -0.03 0.00 0.06 17 1 0.00 0.00 0.00 -0.08 0.19 -0.46 -0.07 0.19 -0.46 18 1 0.00 0.00 0.00 0.40 -0.18 -0.24 0.39 -0.18 -0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.47 0.00 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 2695.6621 2702.4279 2705.7047 Red. masses -- 1.0673 1.0631 1.0479 Frc consts -- 4.5696 4.5743 4.5201 IR Inten -- 17.4339 71.8798 39.1193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.03 -0.05 0.00 0.02 -0.04 0.00 -0.01 0.02 8 1 0.03 -0.29 0.65 0.02 -0.26 0.58 -0.01 0.10 -0.23 9 6 0.00 0.02 0.04 0.00 -0.02 -0.04 0.00 0.01 0.02 10 1 -0.02 -0.28 -0.64 0.02 0.26 0.59 -0.01 -0.11 -0.23 11 1 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 12 1 0.00 0.04 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.01 0.01 0.03 0.00 0.00 -0.01 15 1 0.02 0.01 -0.01 -0.04 -0.02 0.03 0.02 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 18 1 -0.02 0.01 0.01 -0.04 0.02 0.03 0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.02 22 1 0.00 0.00 0.00 0.31 0.00 -0.07 0.78 0.00 -0.19 23 1 0.00 0.00 0.00 -0.04 0.00 0.20 -0.10 0.00 0.44 58 59 60 A A A Frequencies -- 2717.5658 2719.0202 2748.0130 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6449 4.6532 4.6801 IR Inten -- 97.7344 1.2684 27.5429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 6 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.02 -0.04 0.00 -0.04 0.08 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.04 0.00 0.04 0.09 0.00 0.00 0.00 11 1 -0.01 0.69 -0.03 -0.01 0.70 -0.03 0.00 -0.03 0.00 12 1 0.01 0.71 0.03 -0.01 -0.68 -0.03 0.00 -0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 14 1 0.00 -0.01 -0.03 0.00 -0.02 -0.05 -0.04 -0.16 -0.42 15 1 -0.02 -0.01 0.01 -0.03 -0.02 0.02 -0.35 -0.15 0.24 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 17 1 0.00 -0.01 0.03 0.00 0.02 -0.04 0.05 -0.19 0.51 18 1 0.02 -0.01 -0.01 -0.03 0.02 0.02 0.42 -0.18 -0.29 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.6701 2765.9062 2778.5205 Red. masses -- 1.0452 1.0715 1.0846 Frc consts -- 4.6524 4.8297 4.9335 IR Inten -- 55.7325 93.8104 73.7175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.04 5 1 0.00 0.02 0.03 0.05 0.42 0.56 0.05 0.42 0.56 6 1 0.00 -0.02 0.03 -0.05 0.42 -0.56 0.05 -0.42 0.56 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 12 1 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.07 0.00 13 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 0.18 0.50 0.00 0.00 0.00 0.00 -0.01 -0.02 15 1 0.42 0.18 -0.29 0.00 0.00 0.00 -0.02 -0.01 0.01 16 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 -0.15 0.42 0.00 0.00 0.00 0.00 0.01 -0.02 18 1 0.35 -0.15 -0.24 0.00 0.00 0.00 -0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.309641543.828251700.13611 X 0.99970 -0.00002 0.02437 Y 0.00002 1.00000 0.00003 Z -0.02437 -0.00003 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09729 0.05610 0.05095 Rotational constants (GHZ): 2.02709 1.16900 1.06153 Zero-point vibrational energy 485010.4 (Joules/Mol) 115.92028 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.58 264.59 322.50 342.89 456.73 (Kelvin) 507.11 541.05 657.83 759.28 847.78 894.40 992.70 1084.55 1132.44 1201.24 1285.71 1312.84 1330.44 1373.58 1389.44 1390.19 1422.57 1438.72 1488.76 1510.34 1528.02 1536.17 1556.28 1563.26 1595.44 1604.61 1605.06 1646.56 1648.06 1663.34 1703.49 1719.29 1746.83 1750.21 1772.87 1775.99 1821.46 1827.06 1848.09 1856.67 1860.81 1861.55 1865.10 1887.72 1917.17 2511.69 3828.38 3836.58 3868.29 3878.45 3888.19 3892.90 3909.97 3912.06 3953.77 3954.72 3979.52 3997.67 Zero-point correction= 0.184731 (Hartree/Particle) Thermal correction to Energy= 0.193004 Thermal correction to Enthalpy= 0.193948 Thermal correction to Gibbs Free Energy= 0.151854 Sum of electronic and zero-point Energies= 0.070674 Sum of electronic and thermal Energies= 0.078946 Sum of electronic and thermal Enthalpies= 0.079891 Sum of electronic and thermal Free Energies= 0.037797 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.112 34.990 88.594 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.334 29.029 18.389 Vibration 1 0.604 1.948 3.431 Vibration 2 0.631 1.862 2.288 Vibration 3 0.649 1.804 1.925 Vibration 4 0.656 1.782 1.815 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.947 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.141965D-69 -69.847819 -160.830546 Total V=0 0.132505D+16 15.122232 34.820226 Vib (Bot) 0.351920D-83 -83.453556 -192.158915 Vib (Bot) 1 0.202783D+01 0.307033 0.706969 Vib (Bot) 2 0.109070D+01 0.037707 0.086823 Vib (Bot) 3 0.880931D+00 -0.055058 -0.126776 Vib (Bot) 4 0.823393D+00 -0.084393 -0.194322 Vib (Bot) 5 0.593074D+00 -0.226891 -0.522437 Vib (Bot) 6 0.522620D+00 -0.281814 -0.648901 Vib (Bot) 7 0.482133D+00 -0.316834 -0.729536 Vib (Bot) 8 0.372864D+00 -0.428450 -0.986543 Vib (Bot) 9 0.303695D+00 -0.517562 -1.191731 Vib (Bot) 10 0.256215D+00 -0.591396 -1.361740 Vib (V=0) 0.328469D+02 1.516494 3.491857 Vib (V=0) 1 0.258857D+01 0.413059 0.951105 Vib (V=0) 2 0.169985D+01 0.230410 0.530539 Vib (V=0) 3 0.151294D+01 0.179821 0.414052 Vib (V=0) 4 0.146331D+01 0.165338 0.380704 Vib (V=0) 5 0.127572D+01 0.105754 0.243508 Vib (V=0) 6 0.122328D+01 0.087525 0.201534 Vib (V=0) 7 0.119459D+01 0.077218 0.177801 Vib (V=0) 8 0.112372D+01 0.050658 0.116645 Vib (V=0) 9 0.108500D+01 0.035432 0.081585 Vib (V=0) 10 0.106182D+01 0.026052 0.059988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547215D+06 5.738158 13.212598 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006269 0.000084615 -0.000042087 2 6 -0.000046122 -0.000027527 0.000082807 3 6 -0.000008079 -0.000031630 -0.000088655 4 6 0.000013818 -0.000074114 0.000078303 5 1 0.000001623 0.000008295 0.000002861 6 1 0.000020231 -0.000006308 -0.000010029 7 6 0.000055705 -0.000016191 0.000037154 8 1 -0.000015926 -0.000007787 -0.000010023 9 6 -0.000035412 0.000053440 0.000035953 10 1 -0.000014499 0.000011611 -0.000006659 11 1 -0.000005230 0.000008738 0.000029497 12 1 -0.000003460 -0.000006178 -0.000027418 13 6 0.000030631 -0.000010239 -0.000000165 14 1 -0.000002974 -0.000007966 0.000007580 15 1 -0.000011278 -0.000001182 0.000004819 16 6 -0.000012676 0.000002992 0.000028139 17 1 -0.000000476 0.000004551 -0.000001655 18 1 0.000012420 0.000024139 -0.000019633 19 8 0.000069491 -0.000056089 -0.000016829 20 8 0.000043817 0.000075343 -0.000010286 21 6 -0.000026657 -0.000039387 0.000005298 22 1 -0.000028207 -0.000001472 -0.000092518 23 1 -0.000030469 0.000012348 0.000013546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092518 RMS 0.000035122 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088564 RMS 0.000018265 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00424 0.00582 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04088 0.04771 0.04967 0.05628 Eigenvalues --- 0.05808 0.06162 0.06204 0.06533 0.07040 Eigenvalues --- 0.07177 0.07187 0.07641 0.07918 0.08497 Eigenvalues --- 0.09006 0.09540 0.09739 0.09752 0.10040 Eigenvalues --- 0.14218 0.16119 0.18078 0.22179 0.23165 Eigenvalues --- 0.23590 0.24647 0.25109 0.25219 0.25388 Eigenvalues --- 0.25392 0.25539 0.25608 0.25892 0.26696 Eigenvalues --- 0.27422 0.28023 0.29418 0.30041 0.30077 Eigenvalues --- 0.30581 0.31566 0.33298 0.33944 0.34242 Eigenvalues --- 0.42129 0.46284 0.64187 Angle between quadratic step and forces= 71.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052691 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86185 -0.00002 0.00000 -0.00010 -0.00010 2.86175 R2 2.53495 -0.00007 0.00000 -0.00013 -0.00013 2.53482 R3 2.03746 -0.00001 0.00000 0.00001 0.00001 2.03747 R4 2.93512 0.00004 0.00000 0.00018 0.00018 2.93529 R5 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R6 2.93752 0.00001 0.00000 0.00000 0.00000 2.93752 R7 2.86179 0.00000 0.00000 -0.00003 -0.00003 2.86175 R8 2.93545 0.00000 0.00000 -0.00016 -0.00016 2.93529 R9 2.09215 0.00001 0.00000 0.00004 0.00004 2.09219 R10 2.93734 0.00001 0.00000 0.00018 0.00018 2.93752 R11 2.03753 -0.00002 0.00000 -0.00006 -0.00006 2.03747 R12 2.09024 -0.00001 0.00000 -0.00009 -0.00009 2.09015 R13 2.94528 0.00006 0.00000 0.00026 0.00026 2.94554 R14 2.72873 0.00006 0.00000 0.00019 0.00019 2.72893 R15 2.09014 0.00000 0.00000 0.00001 0.00001 2.09015 R16 2.72890 0.00003 0.00000 0.00002 0.00002 2.72893 R17 2.08394 -0.00001 0.00000 -0.00006 -0.00006 2.08388 R18 2.08706 0.00001 0.00000 0.00005 0.00005 2.08711 R19 2.92259 -0.00003 0.00000 -0.00004 -0.00004 2.92255 R20 2.08386 0.00000 0.00000 0.00002 0.00002 2.08388 R21 2.08725 -0.00003 0.00000 -0.00013 -0.00013 2.08711 R22 2.72095 0.00008 0.00000 0.00017 0.00017 2.72112 R23 2.72090 0.00007 0.00000 0.00022 0.00022 2.72112 R24 2.07503 0.00009 0.00000 0.00023 0.00023 2.07526 R25 2.07677 0.00003 0.00000 0.00009 0.00009 2.07685 A1 2.00100 0.00002 0.00000 0.00008 0.00008 2.00108 A2 2.07707 0.00000 0.00000 -0.00002 -0.00002 2.07706 A3 2.20511 -0.00001 0.00000 -0.00006 -0.00006 2.20505 A4 1.90134 0.00000 0.00000 0.00003 0.00003 1.90137 A5 1.95860 0.00001 0.00000 0.00000 0.00000 1.95860 A6 1.87221 -0.00001 0.00000 0.00009 0.00009 1.87230 A7 1.92748 -0.00001 0.00000 -0.00024 -0.00024 1.92724 A8 1.85060 0.00000 0.00000 -0.00019 -0.00019 1.85041 A9 1.94938 0.00001 0.00000 0.00030 0.00030 1.94969 A10 1.90096 0.00002 0.00000 0.00041 0.00041 1.90137 A11 1.95864 0.00001 0.00000 -0.00004 -0.00004 1.95860 A12 1.87257 -0.00002 0.00000 -0.00027 -0.00027 1.87230 A13 1.92696 0.00000 0.00000 0.00028 0.00028 1.92724 A14 1.85048 0.00001 0.00000 -0.00008 -0.00008 1.85041 A15 1.94999 -0.00001 0.00000 -0.00030 -0.00030 1.94969 A16 2.00109 0.00001 0.00000 0.00000 0.00000 2.00108 A17 2.20502 0.00000 0.00000 0.00003 0.00003 2.20505 A18 2.07708 -0.00001 0.00000 -0.00002 -0.00002 2.07706 A19 1.95552 0.00000 0.00000 0.00004 0.00004 1.95555 A20 1.91420 -0.00001 0.00000 0.00003 0.00003 1.91422 A21 1.94900 0.00001 0.00000 0.00016 0.00016 1.94916 A22 1.99405 0.00001 0.00000 0.00007 0.00007 1.99413 A23 1.81358 -0.00001 0.00000 -0.00022 -0.00022 1.81336 A24 1.83192 0.00000 0.00000 -0.00009 -0.00009 1.83183 A25 1.91434 -0.00002 0.00000 -0.00012 -0.00012 1.91422 A26 1.95567 0.00000 0.00000 -0.00012 -0.00012 1.95555 A27 1.94857 0.00002 0.00000 0.00059 0.00059 1.94916 A28 1.99400 0.00001 0.00000 0.00012 0.00012 1.99413 A29 1.83197 0.00000 0.00000 -0.00014 -0.00014 1.83183 A30 1.81368 -0.00002 0.00000 -0.00032 -0.00032 1.81336 A31 1.92592 0.00000 0.00000 0.00011 0.00011 1.92603 A32 1.90672 0.00000 0.00000 -0.00017 -0.00017 1.90655 A33 1.91807 0.00001 0.00000 0.00004 0.00004 1.91811 A34 1.85320 0.00000 0.00000 0.00003 0.00003 1.85323 A35 1.93431 0.00000 0.00000 0.00002 0.00002 1.93433 A36 1.92458 -0.00001 0.00000 -0.00004 -0.00004 1.92455 A37 1.91816 0.00000 0.00000 -0.00004 -0.00004 1.91811 A38 1.92608 0.00001 0.00000 -0.00004 -0.00004 1.92603 A39 1.90637 0.00001 0.00000 0.00018 0.00018 1.90655 A40 1.93438 0.00000 0.00000 -0.00005 -0.00005 1.93433 A41 1.92458 -0.00001 0.00000 -0.00003 -0.00003 1.92455 A42 1.85323 0.00000 0.00000 -0.00001 -0.00001 1.85323 A43 1.90036 0.00000 0.00000 -0.00021 -0.00021 1.90015 A44 1.90037 0.00001 0.00000 -0.00022 -0.00022 1.90015 A45 1.85516 -0.00002 0.00000 -0.00038 -0.00038 1.85478 A46 1.87234 0.00003 0.00000 0.00031 0.00031 1.87265 A47 1.91515 0.00002 0.00000 0.00021 0.00021 1.91536 A48 1.87254 0.00001 0.00000 0.00011 0.00011 1.87265 A49 1.91547 -0.00002 0.00000 -0.00011 -0.00011 1.91537 A50 2.02521 -0.00002 0.00000 -0.00017 -0.00017 2.02505 D1 -0.98929 -0.00001 0.00000 -0.00010 -0.00010 -0.98939 D2 -3.12925 0.00000 0.00000 0.00018 0.00018 -3.12907 D3 1.00663 -0.00001 0.00000 -0.00026 -0.00026 1.00636 D4 2.15186 0.00000 0.00000 0.00023 0.00023 2.15208 D5 0.01189 0.00001 0.00000 0.00051 0.00051 0.01240 D6 -2.13541 0.00000 0.00000 0.00006 0.00006 -2.13535 D7 -0.00042 0.00002 0.00000 0.00042 0.00042 0.00000 D8 3.14143 0.00001 0.00000 0.00003 0.00003 3.14146 D9 -3.14153 0.00001 0.00000 0.00007 0.00007 -3.14146 D10 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D11 -3.11108 0.00000 0.00000 0.00011 0.00011 -3.11097 D12 0.93845 -0.00001 0.00000 -0.00004 -0.00004 0.93841 D13 -1.08472 -0.00001 0.00000 -0.00003 -0.00003 -1.08476 D14 -0.95251 0.00000 0.00000 -0.00002 -0.00002 -0.95253 D15 3.09702 -0.00001 0.00000 -0.00017 -0.00017 3.09684 D16 1.07385 -0.00001 0.00000 -0.00017 -0.00017 1.07368 D17 1.16217 0.00000 0.00000 0.00009 0.00009 1.16226 D18 -1.07149 -0.00001 0.00000 -0.00006 -0.00006 -1.07155 D19 -3.09466 -0.00001 0.00000 -0.00005 -0.00005 -3.09471 D20 -0.95582 0.00001 0.00000 0.00025 0.00025 -0.95556 D21 -3.09436 0.00001 0.00000 0.00038 0.00038 -3.09398 D22 1.15772 0.00000 0.00000 0.00030 0.00030 1.15803 D23 1.07388 0.00001 0.00000 0.00024 0.00024 1.07412 D24 -1.06467 0.00001 0.00000 0.00036 0.00036 -1.06430 D25 -3.09577 0.00000 0.00000 0.00029 0.00029 -3.09548 D26 -3.10880 0.00000 0.00000 0.00000 0.00000 -3.10880 D27 1.03584 0.00000 0.00000 0.00012 0.00012 1.03596 D28 -0.99526 -0.00001 0.00000 0.00005 0.00005 -0.99521 D29 0.98977 -0.00001 0.00000 -0.00038 -0.00038 0.98939 D30 -2.15206 0.00001 0.00000 -0.00002 -0.00002 -2.15208 D31 3.12884 0.00001 0.00000 0.00024 0.00024 3.12907 D32 -0.01300 0.00002 0.00000 0.00060 0.00060 -0.01240 D33 -1.00601 -0.00001 0.00000 -0.00035 -0.00035 -1.00636 D34 2.13534 0.00000 0.00000 0.00001 0.00001 2.13535 D35 -0.93871 0.00001 0.00000 0.00030 0.00030 -0.93841 D36 3.11065 0.00001 0.00000 0.00032 0.00032 3.11097 D37 1.08435 0.00002 0.00000 0.00041 0.00041 1.08476 D38 -3.09674 0.00000 0.00000 -0.00011 -0.00011 -3.09684 D39 0.95262 -0.00001 0.00000 -0.00009 -0.00009 0.95253 D40 -1.07368 0.00000 0.00000 0.00000 0.00000 -1.07368 D41 1.07140 0.00000 0.00000 0.00014 0.00014 1.07155 D42 -1.16242 0.00000 0.00000 0.00016 0.00016 -1.16226 D43 3.09446 0.00001 0.00000 0.00025 0.00025 3.09471 D44 3.09358 0.00001 0.00000 0.00041 0.00041 3.09399 D45 -1.15843 0.00001 0.00000 0.00041 0.00041 -1.15802 D46 0.95528 0.00000 0.00000 0.00028 0.00028 0.95556 D47 1.06420 -0.00001 0.00000 0.00011 0.00011 1.06430 D48 3.09537 -0.00001 0.00000 0.00011 0.00011 3.09548 D49 -1.07410 -0.00002 0.00000 -0.00002 -0.00002 -1.07412 D50 -1.03594 -0.00001 0.00000 -0.00002 -0.00002 -1.03596 D51 0.99523 -0.00001 0.00000 -0.00002 -0.00002 0.99521 D52 3.10895 -0.00002 0.00000 -0.00014 -0.00014 3.10880 D53 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D54 2.21252 0.00000 0.00000 -0.00031 -0.00031 2.21221 D55 -2.09552 -0.00001 0.00000 -0.00071 -0.00071 -2.09623 D56 -2.21193 0.00000 0.00000 -0.00028 -0.00028 -2.21221 D57 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D58 1.97558 -0.00001 0.00000 -0.00084 -0.00084 1.97474 D59 2.09623 0.00001 0.00000 0.00000 0.00000 2.09623 D60 -1.97459 0.00001 0.00000 -0.00016 -0.00016 -1.97475 D61 0.00056 -0.00001 0.00000 -0.00056 -0.00056 0.00000 D62 1.81385 0.00000 0.00000 -0.00074 -0.00074 1.81311 D63 -2.35817 0.00000 0.00000 -0.00074 -0.00074 -2.35892 D64 -0.25895 0.00000 0.00000 -0.00080 -0.00080 -0.25975 D65 -1.81475 0.00002 0.00000 0.00164 0.00164 -1.81311 D66 0.25803 0.00001 0.00000 0.00173 0.00173 0.25976 D67 2.35726 0.00002 0.00000 0.00166 0.00166 2.35892 D68 0.00029 0.00000 0.00000 -0.00030 -0.00030 0.00000 D69 2.13392 0.00000 0.00000 -0.00041 -0.00041 2.13351 D70 -2.10227 0.00000 0.00000 -0.00047 -0.00047 -2.10274 D71 -2.13303 -0.00001 0.00000 -0.00048 -0.00048 -2.13351 D72 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D73 2.04759 -0.00001 0.00000 -0.00065 -0.00065 2.04694 D74 2.10324 -0.00001 0.00000 -0.00050 -0.00050 2.10274 D75 -2.04632 0.00000 0.00000 -0.00061 -0.00061 -2.04694 D76 0.00067 -0.00001 0.00000 -0.00067 -0.00067 0.00000 D77 0.42457 -0.00001 0.00000 0.00186 0.00186 0.42643 D78 2.42349 0.00001 0.00000 0.00195 0.00195 2.42544 D79 -1.64553 0.00002 0.00000 0.00209 0.00209 -1.64344 D80 -0.42417 0.00000 0.00000 -0.00226 -0.00226 -0.42643 D81 -2.42295 -0.00003 0.00000 -0.00249 -0.00249 -2.42544 D82 1.64572 0.00000 0.00000 -0.00228 -0.00228 1.64344 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003466 0.001800 NO RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-2.548953D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C9H12O2|ZH3615|16-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.4205899868,-0.2915486194,0.1224654144|C,1. 0870172709,-0.4243847302,0.0680373494|C,0.2094543267,2.0272757191,0.00 53503782|C,-0.8725036387,0.9710540019,0.0898793848|H,-1.022310296,-1.1 842425813,0.1815872993|H,-1.9047878629,1.2811001098,0.1182476308|C,1.6 097858326,0.2855879825,-1.2106611496|H,2.7067746152,0.1928757708,-1.31 78956534|C,1.0846055791,1.7525353383,-1.2482843936|H,1.8753750611,2.51 49273757,-1.3778864678|H,-0.2078298425,3.0520538887,-0.0322120557|H,1. 4150199166,-1.4816865679,0.084656082|C,1.1435492375,1.8309871444,1.232 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 20:37:18 2017.