Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11472. 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 12-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2 \Endo\hnt14_PRODUCTENDOB3LYPXX.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.33983 1.74095 0. C 0.44213 2.52029 -1.13769 C 0.44213 0.96161 -1.13769 H 2.12136 1.74095 1.07719 H 0.41924 2.97471 -2.14589 H 0.41925 0.50719 -2.1459 H 3.40276 1.74095 -0.27644 O 1.7369 0.58888 -0.61837 O 1.7369 2.89302 -0.61837 C -0.5859 1.07026 1.13463 C -0.70948 0.43857 -0.23612 C -0.70948 3.04332 -0.23611 C -0.5859 2.41163 1.13463 H -0.50776 0.43136 1.9996 H -0.50776 3.05052 1.99961 C -2.02584 0.96769 -0.87144 H -2.14214 0.57556 -1.89553 H -2.8872 0.58509 -0.29569 C -2.02584 2.51421 -0.87144 H -2.14214 2.90635 -1.89552 H -2.88719 2.89681 -0.29568 H -0.69249 4.14938 -0.19045 H -0.6925 -0.66749 -0.19046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 estimate D2E/DX2 ! ! R2 R(1,7) 1.0983 estimate D2E/DX2 ! ! R3 R(1,8) 1.4399 estimate D2E/DX2 ! ! R4 R(1,9) 1.4399 estimate D2E/DX2 ! ! R5 R(2,3) 1.5587 estimate D2E/DX2 ! ! R6 R(2,5) 1.1061 estimate D2E/DX2 ! ! R7 R(2,9) 1.444 estimate D2E/DX2 ! ! R8 R(2,12) 1.5533 estimate D2E/DX2 ! ! R9 R(3,6) 1.1061 estimate D2E/DX2 ! ! R10 R(3,8) 1.444 estimate D2E/DX2 ! ! R11 R(3,11) 1.5533 estimate D2E/DX2 ! ! R12 R(10,11) 1.5143 estimate D2E/DX2 ! ! R13 R(10,13) 1.3414 estimate D2E/DX2 ! ! R14 R(10,14) 1.0782 estimate D2E/DX2 ! ! R15 R(11,16) 1.5545 estimate D2E/DX2 ! ! R16 R(11,23) 1.1071 estimate D2E/DX2 ! ! R17 R(12,13) 1.5143 estimate D2E/DX2 ! ! R18 R(12,19) 1.5545 estimate D2E/DX2 ! ! R19 R(12,22) 1.1071 estimate D2E/DX2 ! ! R20 R(13,15) 1.0782 estimate D2E/DX2 ! ! R21 R(16,17) 1.1027 estimate D2E/DX2 ! ! R22 R(16,18) 1.1044 estimate D2E/DX2 ! ! R23 R(16,19) 1.5465 estimate D2E/DX2 ! ! R24 R(19,20) 1.1027 estimate D2E/DX2 ! ! R25 R(19,21) 1.1044 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.0431 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.7347 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.7349 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.2875 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.2874 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.2851 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.2568 estimate D2E/DX2 ! ! A8 A(3,2,9) 104.9591 estimate D2E/DX2 ! ! A9 A(3,2,12) 109.6781 estimate D2E/DX2 ! ! A10 A(5,2,9) 103.9052 estimate D2E/DX2 ! ! A11 A(5,2,12) 112.0476 estimate D2E/DX2 ! ! A12 A(9,2,12) 111.6622 estimate D2E/DX2 ! ! A13 A(2,3,6) 114.2569 estimate D2E/DX2 ! ! A14 A(2,3,8) 104.9591 estimate D2E/DX2 ! ! A15 A(2,3,11) 109.6781 estimate D2E/DX2 ! ! A16 A(6,3,8) 103.9053 estimate D2E/DX2 ! ! A17 A(6,3,11) 112.0477 estimate D2E/DX2 ! ! A18 A(8,3,11) 111.662 estimate D2E/DX2 ! ! A19 A(1,8,3) 108.8685 estimate D2E/DX2 ! ! A20 A(1,9,2) 108.8685 estimate D2E/DX2 ! ! A21 A(11,10,13) 114.6539 estimate D2E/DX2 ! ! A22 A(11,10,14) 119.0067 estimate D2E/DX2 ! ! A23 A(13,10,14) 126.3394 estimate D2E/DX2 ! ! A24 A(3,11,10) 108.9311 estimate D2E/DX2 ! ! A25 A(3,11,16) 106.0215 estimate D2E/DX2 ! ! A26 A(3,11,23) 110.4247 estimate D2E/DX2 ! ! A27 A(10,11,16) 107.2816 estimate D2E/DX2 ! ! A28 A(10,11,23) 112.2189 estimate D2E/DX2 ! ! A29 A(16,11,23) 111.7092 estimate D2E/DX2 ! ! A30 A(2,12,13) 108.9313 estimate D2E/DX2 ! ! A31 A(2,12,19) 106.0215 estimate D2E/DX2 ! ! A32 A(2,12,22) 110.4248 estimate D2E/DX2 ! ! A33 A(13,12,19) 107.2815 estimate D2E/DX2 ! ! A34 A(13,12,22) 112.2189 estimate D2E/DX2 ! ! A35 A(19,12,22) 111.7092 estimate D2E/DX2 ! ! A36 A(10,13,12) 114.6539 estimate D2E/DX2 ! ! A37 A(10,13,15) 126.3394 estimate D2E/DX2 ! ! A38 A(12,13,15) 119.0067 estimate D2E/DX2 ! ! A39 A(11,16,17) 110.354 estimate D2E/DX2 ! ! A40 A(11,16,18) 109.2361 estimate D2E/DX2 ! ! A41 A(11,16,19) 109.9 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1817 estimate D2E/DX2 ! ! A43 A(17,16,19) 110.8302 estimate D2E/DX2 ! ! A44 A(18,16,19) 110.2681 estimate D2E/DX2 ! ! A45 A(12,19,16) 109.8999 estimate D2E/DX2 ! ! A46 A(12,19,20) 110.354 estimate D2E/DX2 ! ! A47 A(12,19,21) 109.2361 estimate D2E/DX2 ! ! A48 A(16,19,20) 110.8302 estimate D2E/DX2 ! ! A49 A(16,19,21) 110.2681 estimate D2E/DX2 ! ! A50 A(20,19,21) 106.1818 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 94.1877 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -138.931 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -24.402 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -94.1874 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 138.9313 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 24.4022 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0002 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 113.156 estimate D2E/DX2 ! ! D9 D(5,2,3,11) -126.7561 estimate D2E/DX2 ! ! D10 D(9,2,3,6) -113.1554 estimate D2E/DX2 ! ! D11 D(9,2,3,8) 0.0003 estimate D2E/DX2 ! ! D12 D(9,2,3,11) 120.0883 estimate D2E/DX2 ! ! D13 D(12,2,3,6) 126.7565 estimate D2E/DX2 ! ! D14 D(12,2,3,8) -120.0878 estimate D2E/DX2 ! ! D15 D(12,2,3,11) 0.0001 estimate D2E/DX2 ! ! D16 D(3,2,9,1) -14.863 estimate D2E/DX2 ! ! D17 D(5,2,9,1) -135.1429 estimate D2E/DX2 ! ! D18 D(12,2,9,1) 103.8979 estimate D2E/DX2 ! ! D19 D(3,2,12,13) 53.7719 estimate D2E/DX2 ! ! D20 D(3,2,12,19) -61.3937 estimate D2E/DX2 ! ! D21 D(3,2,12,22) 177.4353 estimate D2E/DX2 ! ! D22 D(5,2,12,13) -178.235 estimate D2E/DX2 ! ! D23 D(5,2,12,19) 66.5994 estimate D2E/DX2 ! ! D24 D(5,2,12,22) -54.5716 estimate D2E/DX2 ! ! D25 D(9,2,12,13) -62.1416 estimate D2E/DX2 ! ! D26 D(9,2,12,19) -177.3071 estimate D2E/DX2 ! ! D27 D(9,2,12,22) 61.5219 estimate D2E/DX2 ! ! D28 D(2,3,8,1) 14.8624 estimate D2E/DX2 ! ! D29 D(6,3,8,1) 135.1423 estimate D2E/DX2 ! ! D30 D(11,3,8,1) -103.8984 estimate D2E/DX2 ! ! D31 D(2,3,11,10) -53.7721 estimate D2E/DX2 ! ! D32 D(2,3,11,16) 61.3935 estimate D2E/DX2 ! ! D33 D(2,3,11,23) -177.4355 estimate D2E/DX2 ! ! D34 D(6,3,11,10) 178.2347 estimate D2E/DX2 ! ! D35 D(6,3,11,16) -66.5997 estimate D2E/DX2 ! ! D36 D(6,3,11,23) 54.5714 estimate D2E/DX2 ! ! D37 D(8,3,11,10) 62.1413 estimate D2E/DX2 ! ! D38 D(8,3,11,16) 177.3069 estimate D2E/DX2 ! ! D39 D(8,3,11,23) -61.5221 estimate D2E/DX2 ! ! D40 D(13,10,11,3) 56.6936 estimate D2E/DX2 ! ! D41 D(13,10,11,16) -57.6548 estimate D2E/DX2 ! ! D42 D(13,10,11,23) 179.2837 estimate D2E/DX2 ! ! D43 D(14,10,11,3) -123.2967 estimate D2E/DX2 ! ! D44 D(14,10,11,16) 122.3549 estimate D2E/DX2 ! ! D45 D(14,10,11,23) -0.7066 estimate D2E/DX2 ! ! D46 D(11,10,13,12) -0.0001 estimate D2E/DX2 ! ! D47 D(11,10,13,15) -179.9894 estimate D2E/DX2 ! ! D48 D(14,10,13,12) 179.9893 estimate D2E/DX2 ! ! D49 D(14,10,13,15) 0.0001 estimate D2E/DX2 ! ! D50 D(3,11,16,17) 60.9841 estimate D2E/DX2 ! ! D51 D(3,11,16,18) 177.3609 estimate D2E/DX2 ! ! D52 D(3,11,16,19) -61.5405 estimate D2E/DX2 ! ! D53 D(10,11,16,17) 177.2692 estimate D2E/DX2 ! ! D54 D(10,11,16,18) -66.354 estimate D2E/DX2 ! ! D55 D(10,11,16,19) 54.7446 estimate D2E/DX2 ! ! D56 D(23,11,16,17) -59.3554 estimate D2E/DX2 ! ! D57 D(23,11,16,18) 57.0215 estimate D2E/DX2 ! ! D58 D(23,11,16,19) 178.12 estimate D2E/DX2 ! ! D59 D(2,12,13,10) -56.6933 estimate D2E/DX2 ! ! D60 D(2,12,13,15) 123.2968 estimate D2E/DX2 ! ! D61 D(19,12,13,10) 57.655 estimate D2E/DX2 ! ! D62 D(19,12,13,15) -122.3549 estimate D2E/DX2 ! ! D63 D(22,12,13,10) -179.2836 estimate D2E/DX2 ! ! D64 D(22,12,13,15) 0.7065 estimate D2E/DX2 ! ! D65 D(2,12,19,16) 61.5403 estimate D2E/DX2 ! ! D66 D(2,12,19,20) -60.9843 estimate D2E/DX2 ! ! D67 D(2,12,19,21) -177.3611 estimate D2E/DX2 ! ! D68 D(13,12,19,16) -54.7449 estimate D2E/DX2 ! ! D69 D(13,12,19,20) -177.2694 estimate D2E/DX2 ! ! D70 D(13,12,19,21) 66.3537 estimate D2E/DX2 ! ! D71 D(22,12,19,16) -178.1202 estimate D2E/DX2 ! ! D72 D(22,12,19,20) 59.3553 estimate D2E/DX2 ! ! D73 D(22,12,19,21) -57.0216 estimate D2E/DX2 ! ! D74 D(11,16,19,12) 0.0001 estimate D2E/DX2 ! ! D75 D(11,16,19,20) 122.2426 estimate D2E/DX2 ! ! D76 D(11,16,19,21) -120.4764 estimate D2E/DX2 ! ! D77 D(17,16,19,12) -122.2423 estimate D2E/DX2 ! ! D78 D(17,16,19,20) 0.0001 estimate D2E/DX2 ! ! D79 D(17,16,19,21) 117.2811 estimate D2E/DX2 ! ! D80 D(18,16,19,12) 120.4768 estimate D2E/DX2 ! ! D81 D(18,16,19,20) -117.2808 estimate D2E/DX2 ! ! D82 D(18,16,19,21) 0.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339833 1.740947 0.000000 2 6 0 0.442132 2.520286 -1.137690 3 6 0 0.442132 0.961611 -1.137694 4 1 0 2.121362 1.740947 1.077190 5 1 0 0.419242 2.974713 -2.145892 6 1 0 0.419246 0.507189 -2.145898 7 1 0 3.402756 1.740946 -0.276438 8 8 0 1.736901 0.588877 -0.618372 9 8 0 1.736904 2.893016 -0.618374 10 6 0 -0.585899 1.070256 1.134625 11 6 0 -0.709478 0.438572 -0.236122 12 6 0 -0.709475 3.043321 -0.236113 13 6 0 -0.585899 2.411628 1.134630 14 1 0 -0.507757 0.431357 1.999600 15 1 0 -0.507756 3.050521 1.999609 16 6 0 -2.025838 0.967687 -0.871442 17 1 0 -2.142135 0.575557 -1.895527 18 1 0 -2.887196 0.585089 -0.295691 19 6 0 -2.025838 2.514213 -0.871435 20 1 0 -2.142137 2.906353 -1.895516 21 1 0 -2.887193 2.896806 -0.295678 22 1 0 -0.692491 4.149384 -0.190445 23 1 0 -0.692496 -0.667491 -0.190462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.345842 0.000000 3 C 2.345843 1.558675 0.000000 4 H 1.099121 2.886672 2.886674 0.000000 5 H 3.133002 1.106119 2.251570 3.848071 0.000000 6 H 3.133000 2.251570 1.106119 3.848071 2.467524 7 H 1.098282 3.180318 3.180318 1.863942 3.730737 8 O 1.439853 2.382532 1.443971 2.085667 3.124381 9 O 1.439852 1.443971 2.382531 2.085667 2.018965 10 C 3.208911 2.884935 2.496414 2.789693 3.924163 11 C 3.324189 2.544123 1.553257 3.381512 3.369457 12 C 3.324185 1.553256 2.544123 3.381506 2.219451 13 C 3.208910 2.496416 2.884936 2.789691 3.476952 14 H 3.717821 3.886966 3.320553 3.078658 4.951070 15 H 3.717820 3.320554 3.886966 3.078653 4.248559 16 C 4.518454 2.927854 2.482298 4.646974 3.410395 17 H 5.003918 3.321855 2.720622 5.326592 3.518421 18 H 5.361462 3.941875 3.454730 5.320382 4.479518 19 C 4.518454 2.482298 2.927856 4.646972 2.795482 20 H 5.003919 2.720624 3.321861 5.326591 2.574495 21 H 5.361458 3.454730 3.941875 5.320376 3.789706 22 H 3.877090 2.199682 3.513765 3.914746 2.537632 23 H 3.877095 3.513765 2.199682 3.914756 4.280808 6 7 8 9 10 6 H 0.000000 7 H 3.730733 0.000000 8 O 2.018966 2.054082 0.000000 9 O 3.124376 2.054081 2.304139 0.000000 10 C 3.476952 4.283724 2.949597 3.433784 0.000000 11 C 2.219453 4.313731 2.480620 3.486430 1.514346 12 C 3.369459 4.313728 3.486427 2.480622 2.405656 13 C 3.924165 4.283725 3.433779 2.949605 1.341372 14 H 4.248557 4.710359 3.452112 4.236987 1.078184 15 H 4.951070 4.710359 4.236980 3.452121 2.162349 16 C 2.795484 5.515577 3.790217 4.234284 2.471487 17 H 2.574497 5.892826 4.083898 4.695602 3.442153 18 H 3.789709 6.395301 4.635344 5.178122 2.752664 19 C 3.410401 5.515578 4.234284 3.790219 2.860544 20 H 3.518432 5.892828 4.695607 4.083899 3.869739 21 H 4.479523 6.395298 5.178119 4.635345 3.267722 22 H 4.280811 4.751738 4.331544 2.768311 3.353834 23 H 2.537631 4.751742 2.768309 4.331547 2.187918 11 12 13 14 15 11 C 0.000000 12 C 2.604749 0.000000 13 C 2.405656 1.514346 0.000000 14 H 2.244815 3.444047 2.162349 0.000000 15 H 3.444047 2.244815 1.078183 2.619164 0.000000 16 C 1.554477 2.538644 2.860544 3.291672 3.858200 17 H 2.196565 3.300913 3.869739 4.226582 4.895787 18 H 2.183454 3.284650 3.267726 3.309641 4.124135 19 C 2.538644 1.554478 2.471486 3.858199 3.291670 20 H 3.300916 2.196565 3.442153 4.895787 4.226581 21 H 3.284647 2.183454 2.752659 4.124131 3.309636 22 H 3.711132 1.107136 2.187917 4.319045 2.457227 23 H 1.107135 3.711132 3.353834 2.457228 4.319045 16 17 18 19 20 16 C 0.000000 17 H 1.102742 0.000000 18 H 1.104449 1.764846 0.000000 19 C 1.546526 2.195604 2.189735 0.000000 20 H 2.195604 2.330796 2.915959 1.102743 0.000000 21 H 2.189734 2.915960 2.311717 1.104448 1.764846 22 H 3.516357 4.216754 4.187124 2.217058 2.560052 23 H 2.217057 2.560052 2.529177 3.516357 4.216756 21 22 23 21 H 0.000000 22 H 2.529178 0.000000 23 H 4.187121 4.816875 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 -2.325395 0.000000 0.335080 2 6 0 -0.427694 -0.779339 -0.802610 3 6 0 -0.427694 0.779336 -0.802614 4 1 0 -2.106924 0.000000 1.412270 5 1 0 -0.404804 -1.233766 -1.810812 6 1 0 -0.404808 1.233758 -1.810818 7 1 0 -3.388318 0.000001 0.058642 8 8 0 -1.722463 1.152070 -0.283292 9 8 0 -1.722466 -1.152069 -0.283294 10 6 0 0.600337 0.670691 1.469705 11 6 0 0.723916 1.302375 0.098958 12 6 0 0.723913 -1.302374 0.098967 13 6 0 0.600337 -0.670681 1.469710 14 1 0 0.522195 1.309590 2.334680 15 1 0 0.522194 -1.309574 2.334689 16 6 0 2.040276 0.773260 -0.536362 17 1 0 2.156573 1.165390 -1.560447 18 1 0 2.901634 1.155858 0.039389 19 6 0 2.040276 -0.773266 -0.536355 20 1 0 2.156575 -1.165406 -1.560436 21 1 0 2.901631 -1.155859 0.039402 22 1 0 0.706929 -2.408437 0.144635 23 1 0 0.706934 2.408438 0.144618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270214 1.1691437 1.0616795 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.394359954281 -0.000000602773 0.633209478698 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.394359954281 -0.000000602773 0.633209478698 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.394359954281 -0.000000602773 0.633209478698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.394359954281 -0.000000602773 0.633209478698 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.808224680569 -1.472737630030 -1.516713045424 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.808224680569 -1.472737630030 -1.516713045424 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.808224680569 -1.472737630030 -1.516713045424 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.808224680569 -1.472737630030 -1.516713045424 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.808224883787 1.472731250146 -1.516720604329 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.808224883787 1.472731250146 -1.516720604329 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.808224883787 1.472731250146 -1.516720604329 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.808224883787 1.472731250146 -1.516720604329 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.981509596304 -0.000000574289 2.668803571781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.981509596304 -0.000000574289 2.668803571781 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.764968790139 -2.331480204434 -3.421938712052 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.764968790139 -2.331480204434 -3.421938712052 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.764976670757 2.331464381888 -3.421950050409 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.764976670757 2.331464381888 -3.421950050409 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.402993324627 0.000001148370 0.110817365976 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.402993324627 0.000001148370 0.110817365976 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.254983747734 2.177096261750 -0.535344249547 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.254983747734 2.177096261750 -0.535344249547 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.254983747734 2.177096261750 -0.535344249547 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.254983747734 2.177096261750 -0.535344249547 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.254989116501 -2.177095420351 -0.535348028999 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.254989116501 -2.177095420351 -0.535348028999 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.254989116501 -2.177095420351 -0.535348028999 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.254989116501 -2.177095420351 -0.535348028999 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.134472176494 1.267422088472 2.777339992224 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.134472176494 1.267422088472 2.777339992224 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.134472176494 1.267422088472 2.777339992224 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.134472176494 1.267422088472 2.777339992224 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.368002559912 2.461131867110 0.187003564749 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 1.368002559912 2.461131867110 0.187003564749 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 1.368002559912 2.461131867110 0.187003564749 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.368002559912 2.461131867110 0.187003564749 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 1.367997230338 -2.461130387799 0.187020572284 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 1.367997230338 -2.461130387799 0.187020572284 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 1.367997230338 -2.461130387799 0.187020572284 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 1.367997230338 -2.461130387799 0.187020572284 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 1.134472351381 -1.267403633849 2.777349440854 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 1.134472351381 -1.267403633849 2.777349440854 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 1.134472351381 -1.267403633849 2.777349440854 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 1.134472351381 -1.267403633849 2.777349440854 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 0.986805113719 2.474766214858 4.411905854016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 0.986805113719 2.474766214858 4.411905854016 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 0.986803565477 -2.474736442255 4.411922861552 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 0.986803565477 -2.474736442255 4.411922861552 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 3.855562521183 1.461249595933 -1.013577241996 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 3.855562521183 1.461249595933 -1.013577241996 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 3.855562521183 1.461249595933 -1.013577241996 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 3.855562521183 1.461249595933 -1.013577241996 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 4.075331950133 2.202267919584 -2.948817428792 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 4.075331950133 2.202267919584 -2.948817428792 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 5.483293193670 2.184255147226 0.074434468739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 5.483293193670 2.184255147226 0.074434468739 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 3.855562722817 -1.461261001454 -1.013564013913 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 3.855562722817 -1.461261001454 -1.013564013913 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 3.855562722817 -1.461261001454 -1.013564013913 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 3.855562722817 -1.461261001454 -1.013564013913 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 4.075336033472 -2.202298192041 -2.948796641805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 4.075336033472 -2.202298192041 -2.948796641805 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 5.483287825891 -2.184256879510 0.074459035179 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 5.483287825891 -2.184256879510 0.074459035179 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 1.335902265904 -4.551286545731 0.273320585321 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 1.335902265904 -4.551286545731 0.273320585321 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 1.335911086516 4.551288020613 0.273288459977 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 1.335911086516 4.551288020613 0.273288459977 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4227272540 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580888996 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19460 -10.18919 -10.18900 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49656 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12094 Alpha virt. eigenvalues -- 0.13803 0.13863 0.14090 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23268 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28709 0.30584 0.34319 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53519 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74872 Alpha virt. eigenvalues -- 0.79250 0.80422 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97226 0.98342 1.01667 Alpha virt. eigenvalues -- 1.06259 1.10895 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39413 1.39424 1.47812 1.48991 1.50925 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68478 1.70443 Alpha virt. eigenvalues -- 1.70814 1.71074 1.74901 1.75290 1.76033 Alpha virt. eigenvalues -- 1.80425 1.82724 1.83031 1.86331 1.86757 Alpha virt. eigenvalues -- 1.92184 1.95441 1.96255 1.96589 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03323 2.05964 2.06126 2.10109 Alpha virt. eigenvalues -- 2.10351 2.13538 2.20953 2.22000 2.22766 Alpha virt. eigenvalues -- 2.24046 2.27075 2.29014 2.30067 2.36065 Alpha virt. eigenvalues -- 2.39367 2.40477 2.43591 2.43876 2.46803 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61450 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69378 2.69575 2.70090 2.74811 Alpha virt. eigenvalues -- 2.77599 2.84217 2.86886 2.89216 2.92713 Alpha virt. eigenvalues -- 2.97418 3.13482 4.00082 4.17353 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42966 4.43201 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 1 1 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 2 2S 0.00001 0.00033 0.04861 -0.00070 0.00000 3 2PX 0.00001 0.00017 0.00070 -0.00006 0.00000 4 2PY -0.00041 0.00001 0.00000 0.00000 -0.00018 5 2PZ -0.00001 -0.00021 -0.00055 -0.00008 0.00000 6 3S -0.00009 -0.00294 -0.01442 0.00287 0.00000 7 3PX -0.00002 -0.00057 -0.00115 0.00176 0.00000 8 3PY 0.00111 -0.00004 0.00000 0.00000 -0.00002 9 3PZ 0.00003 0.00079 0.00023 -0.00023 0.00000 10 4XX 0.00000 0.00012 -0.00870 0.00004 0.00000 11 4YY 0.00001 0.00041 -0.00876 -0.00007 0.00000 12 4ZZ 0.00000 0.00013 -0.00873 -0.00012 0.00000 13 4XY -0.00014 0.00000 0.00000 0.00000 -0.00001 14 4XZ 0.00000 -0.00009 0.00003 -0.00019 0.00000 15 4YZ 0.00018 -0.00001 0.00000 0.00000 -0.00002 16 2 C 1S 0.00001 0.00000 -0.00021 0.70244 -0.70238 17 2S 0.00009 0.00013 -0.00042 0.03507 -0.03643 18 2PX -0.00025 -0.00019 0.00001 -0.00037 0.00025 19 2PY -0.00009 -0.00009 -0.00015 0.00010 0.00003 20 2PZ 0.00010 0.00006 -0.00003 0.00039 -0.00046 21 3S -0.00158 -0.00107 0.00127 -0.01065 0.02557 22 3PX 0.00134 0.00067 -0.00063 -0.00022 -0.00001 23 3PY 0.00028 0.00037 0.00049 0.00072 0.00485 24 3PZ -0.00039 -0.00004 0.00088 -0.00159 0.00470 25 4XX 0.00020 0.00013 0.00008 -0.00613 0.00585 26 4YY 0.00010 0.00001 -0.00008 -0.00639 0.00577 27 4ZZ 0.00005 0.00002 -0.00008 -0.00607 0.00569 28 4XY 0.00006 0.00007 -0.00004 0.00005 0.00001 29 4XZ -0.00006 -0.00005 -0.00013 -0.00006 0.00004 30 4YZ -0.00003 -0.00004 0.00001 0.00012 0.00001 31 3 C 1S -0.00001 0.00000 -0.00021 0.70203 0.70280 32 2S -0.00008 0.00014 -0.00042 0.03505 0.03645 33 2PX 0.00023 -0.00020 0.00001 -0.00037 -0.00025 34 2PY -0.00009 0.00010 0.00015 -0.00010 0.00003 35 2PZ -0.00010 0.00007 -0.00003 0.00039 0.00046 36 3S 0.00150 -0.00116 0.00127 -0.01063 -0.02558 37 3PX -0.00130 0.00076 -0.00063 -0.00022 0.00001 38 3PY 0.00026 -0.00039 -0.00049 -0.00072 0.00485 39 3PZ 0.00039 -0.00007 0.00088 -0.00159 -0.00470 40 4XX -0.00019 0.00014 0.00008 -0.00613 -0.00585 41 4YY -0.00010 0.00002 -0.00008 -0.00639 -0.00577 42 4ZZ -0.00005 0.00003 -0.00008 -0.00607 -0.00569 43 4XY 0.00006 -0.00008 0.00004 -0.00005 0.00001 44 4XZ 0.00006 -0.00005 -0.00013 -0.00006 -0.00004 45 4YZ -0.00002 0.00004 -0.00001 -0.00012 0.00001 46 4 H 1S 0.00000 0.00015 -0.00003 -0.00020 0.00000 47 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 48 5 H 1S 0.00008 0.00008 0.00005 -0.00020 -0.00013 49 2S 0.00000 0.00010 0.00024 0.00150 -0.00097 50 6 H 1S -0.00007 0.00008 0.00005 -0.00020 0.00013 51 2S 0.00001 0.00010 0.00024 0.00150 0.00097 52 7 H 1S 0.00001 0.00018 -0.00020 0.00000 0.00000 53 2S 0.00000 0.00011 0.00232 0.00038 0.00000 54 8 O 1S -0.67915 0.72404 -0.00010 -0.00007 -0.00018 55 2S -0.01755 0.01878 -0.00015 -0.00012 -0.00066 56 2PX -0.00023 0.00025 0.00009 -0.00008 -0.00006 57 2PY 0.00055 -0.00056 0.00002 0.00000 0.00002 58 2PZ -0.00007 0.00009 -0.00005 0.00006 -0.00001 59 3S -0.00900 0.00956 0.00201 0.00122 0.00548 60 3PX -0.00035 0.00020 -0.00064 0.00060 0.00151 61 3PY 0.00020 -0.00041 -0.00003 0.00034 -0.00063 62 3PZ 0.00008 -0.00007 0.00033 -0.00035 -0.00001 63 4XX 0.00564 -0.00599 -0.00025 -0.00036 -0.00055 64 4YY 0.00562 -0.00607 -0.00052 -0.00004 -0.00048 65 4ZZ 0.00562 -0.00598 -0.00010 -0.00017 -0.00041 66 4XY 0.00001 0.00001 -0.00015 0.00008 0.00009 67 4XZ 0.00000 0.00004 0.00016 0.00020 0.00026 68 4YZ -0.00003 0.00002 0.00023 0.00000 -0.00009 69 9 O 1S 0.72404 0.67915 -0.00010 -0.00007 0.00018 70 2S 0.01872 0.01762 -0.00015 -0.00012 0.00066 71 2PX 0.00025 0.00023 0.00009 -0.00008 0.00006 72 2PY 0.00059 0.00052 -0.00002 0.00000 0.00002 73 2PZ 0.00007 0.00009 -0.00005 0.00006 0.00001 74 3S 0.00959 0.00897 0.00201 0.00122 -0.00548 75 3PX 0.00037 0.00017 -0.00064 0.00060 -0.00151 76 3PY 0.00022 0.00039 0.00003 -0.00034 -0.00063 77 3PZ -0.00008 -0.00006 0.00033 -0.00035 0.00001 78 4XX -0.00601 -0.00561 -0.00025 -0.00036 0.00055 79 4YY -0.00600 -0.00570 -0.00052 -0.00004 0.00048 80 4ZZ -0.00599 -0.00561 -0.00010 -0.00017 0.00041 81 4XY 0.00001 -0.00001 0.00015 -0.00008 0.00009 82 4XZ 0.00000 0.00004 0.00016 0.00020 -0.00026 83 4YZ -0.00003 -0.00002 -0.00023 0.00000 -0.00009 84 10 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 85 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 86 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00004 87 2PY 0.00000 0.00004 0.00004 0.00007 -0.00006 88 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 89 3S 0.00018 0.00023 0.00100 -0.00005 0.00293 90 3PX -0.00003 -0.00003 -0.00004 0.00002 -0.00005 91 3PY -0.00007 -0.00007 0.00010 -0.00043 -0.00226 92 3PZ -0.00005 -0.00019 -0.00053 -0.00039 -0.00102 93 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 94 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 95 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 96 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 97 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 98 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00008 99 11 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 100 2S -0.00006 0.00007 0.00020 -0.00024 -0.00047 101 2PX 0.00005 -0.00005 0.00003 0.00007 -0.00021 102 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 103 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 104 3S -0.00014 -0.00003 -0.00135 0.00343 0.00608 105 3PX -0.00021 0.00034 0.00021 -0.00181 -0.00276 106 3PY -0.00002 0.00016 0.00075 -0.00048 -0.00163 107 3PZ 0.00007 -0.00025 -0.00046 -0.00055 -0.00020 108 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 109 4YY -0.00003 0.00001 0.00002 -0.00012 -0.00021 110 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 111 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00008 112 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 113 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 114 12 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 115 2S 0.00006 0.00006 0.00020 -0.00024 0.00047 116 2PX -0.00005 -0.00005 0.00003 0.00007 0.00021 117 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 118 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 119 3S 0.00014 -0.00004 -0.00135 0.00344 -0.00608 120 3PX 0.00023 0.00032 0.00021 -0.00181 0.00276 121 3PY -0.00003 -0.00016 -0.00075 0.00049 -0.00163 122 3PZ -0.00009 -0.00024 -0.00046 -0.00055 0.00019 123 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 124 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 125 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 126 4XY 0.00002 0.00003 0.00003 -0.00002 0.00008 127 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 128 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 129 13 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 130 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00058 131 2PX -0.00004 -0.00002 0.00006 0.00001 0.00004 132 2PY -0.00001 -0.00004 -0.00004 -0.00007 -0.00006 133 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 134 3S -0.00016 0.00024 0.00100 -0.00004 -0.00293 135 3PX 0.00003 -0.00003 -0.00004 0.00002 0.00005 136 3PY -0.00007 0.00007 -0.00010 0.00043 -0.00226 137 3PZ 0.00004 -0.00019 -0.00053 -0.00039 0.00102 138 4XX 0.00004 -0.00001 -0.00011 -0.00009 0.00016 139 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 140 4ZZ 0.00003 0.00000 -0.00002 -0.00008 0.00015 141 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 142 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 143 4YZ 0.00000 0.00001 0.00003 0.00003 0.00008 144 14 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 145 2S -0.00001 0.00009 0.00000 0.00027 0.00062 146 15 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 147 2S 0.00001 0.00009 0.00000 0.00027 -0.00062 148 16 C 1S -0.00002 0.00002 -0.00001 -0.00007 -0.00007 149 2S -0.00010 0.00010 -0.00005 -0.00016 -0.00019 150 2PX 0.00003 -0.00003 -0.00001 0.00010 0.00014 151 2PY -0.00001 -0.00002 0.00002 0.00002 -0.00004 152 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 153 3S 0.00065 -0.00050 0.00020 0.00045 0.00042 154 3PX -0.00042 0.00027 -0.00024 -0.00040 -0.00083 155 3PY -0.00008 -0.00007 -0.00011 0.00009 0.00040 156 3PZ -0.00012 0.00002 -0.00002 -0.00040 -0.00080 157 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 158 4YY -0.00003 0.00004 -0.00002 -0.00005 -0.00008 159 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 160 4XY 0.00000 0.00002 0.00001 -0.00002 0.00003 161 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00005 162 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 163 17 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00010 164 2S -0.00004 0.00004 0.00000 -0.00036 -0.00049 165 18 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 166 2S 0.00013 -0.00006 0.00009 0.00041 0.00059 167 19 C 1S 0.00002 0.00002 -0.00001 -0.00007 0.00007 168 2S 0.00011 0.00009 -0.00005 -0.00016 0.00019 169 2PX -0.00003 -0.00003 -0.00001 0.00010 -0.00014 170 2PY -0.00001 0.00002 -0.00002 -0.00002 -0.00004 171 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 172 3S -0.00068 -0.00046 0.00020 0.00045 -0.00042 173 3PX 0.00044 0.00024 -0.00024 -0.00040 0.00083 174 3PY -0.00008 0.00008 0.00011 -0.00009 0.00040 175 3PZ 0.00012 0.00001 -0.00002 -0.00040 0.00080 176 4XX 0.00001 0.00002 0.00003 0.00001 0.00000 177 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 178 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 179 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 180 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 181 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 182 20 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 183 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 184 21 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 185 2S -0.00013 -0.00005 0.00009 0.00041 -0.00059 186 22 H 1S 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0.00002 0.00000 0.00004 185 2S -0.00141 0.00002 -0.00009 0.00017 0.00021 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00003 0.00000 0.00000 0.00000 -0.00001 188 23 H 1S -0.00050 -0.00001 0.00004 0.00000 0.00004 189 2S -0.00138 -0.00032 0.00060 -0.00010 0.00011 161 162 163 164 165 161 4XZ 0.00095 162 4YZ 0.00000 0.00088 163 17 H 1S 0.00016 0.00191 0.21454 164 2S 0.00005 0.00044 0.11470 0.16412 165 18 H 1S 0.00272 0.00054 -0.00048 -0.00776 0.21402 166 2S 0.00059 0.00013 -0.00718 -0.02192 0.11172 167 19 C 1S 0.00000 0.00000 0.00000 0.00014 0.00000 168 2S 0.00000 0.00000 -0.00013 -0.00235 -0.00012 169 2PX 0.00000 0.00000 0.00000 0.00006 -0.00010 170 2PY 0.00000 0.00000 -0.00033 -0.00490 -0.00033 171 2PZ 0.00000 0.00116 -0.00012 -0.00164 -0.00005 172 3S 0.00000 0.00000 -0.00222 -0.00810 -0.00160 173 3PX 0.00000 0.00000 -0.00002 0.00005 -0.00111 174 3PY 0.00000 0.00000 -0.00233 -0.00735 -0.00242 175 3PZ 0.00000 0.00073 -0.00105 -0.00342 -0.00024 176 4XX 0.00000 0.00000 0.00000 0.00020 0.00000 177 4YY 0.00000 0.00000 0.00002 -0.00015 0.00002 178 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00004 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 -0.00015 0.00006 0.00031 0.00002 182 20 H 1S 0.00000 0.00006 -0.00004 -0.00146 0.00000 183 2S 0.00000 0.00031 -0.00146 -0.00598 0.00036 184 21 H 1S 0.00000 0.00002 0.00000 0.00036 -0.00004 185 2S -0.00002 0.00012 0.00038 0.00375 -0.00176 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00014 0.00000 188 23 H 1S 0.00000 0.00001 0.00000 -0.00031 -0.00001 189 2S -0.00002 0.00003 -0.00027 -0.00132 -0.00035 166 167 168 169 170 166 2S 0.15289 167 19 C 1S 0.00012 2.05162 168 2S -0.00212 -0.01180 0.30549 169 2PX -0.00103 0.00000 0.00000 0.39103 170 2PY -0.00468 0.00000 0.00000 0.00000 0.38161 171 2PZ -0.00087 0.00000 0.00000 0.00000 0.00000 172 3S -0.00622 -0.03523 0.23672 0.00000 0.00000 173 3PX -0.00266 0.00000 0.00000 0.10926 0.00000 174 3PY -0.00716 0.00000 0.00000 0.00000 0.09981 175 3PZ -0.00141 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00002 -0.00131 -0.00202 0.00000 0.00000 177 4YY -0.00009 -0.00122 -0.00376 0.00000 0.00000 178 4ZZ 0.00017 -0.00138 -0.00048 0.00000 0.00000 179 4XY 0.00021 0.00000 0.00000 0.00000 0.00000 180 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00012 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00038 -0.00162 0.02677 0.00079 0.01160 183 2S 0.00375 -0.00052 0.00897 0.00055 0.00720 184 21 H 1S -0.00176 -0.00162 0.02742 0.05778 0.01091 185 2S -0.00735 -0.00069 0.01168 0.03815 0.00670 186 22 H 1S 0.00000 0.00000 -0.00009 -0.00014 -0.00023 187 2S -0.00013 0.00010 -0.00158 -0.00234 -0.00377 188 23 H 1S -0.00043 0.00000 0.00000 0.00000 0.00000 189 2S -0.00166 0.00000 0.00006 0.00004 0.00029 171 172 173 174 175 171 2PZ 0.40267 172 3S 0.00000 0.33244 173 3PX 0.00000 0.00000 0.10036 174 3PY 0.00000 0.00000 0.00000 0.08717 175 3PZ 0.10333 0.00000 0.00000 0.00000 0.08588 176 4XX 0.00000 -0.00097 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00295 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.00029 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.08385 0.03228 0.00050 0.00740 0.05365 183 2S 0.05639 0.00389 0.00054 0.00656 0.05410 184 21 H 1S 0.02738 0.03083 0.04036 0.00769 0.01685 185 2S 0.01778 0.00144 0.04210 0.00693 0.01653 186 22 H 1S -0.00004 -0.00331 -0.00183 -0.00074 -0.00050 187 2S -0.00061 -0.01005 -0.00528 -0.00407 -0.00138 188 23 H 1S 0.00000 0.00009 0.00001 0.00024 0.00000 189 2S 0.00001 0.00136 0.00025 0.00279 0.00003 176 177 178 179 180 176 4XX 0.00123 177 4YY -0.00011 0.00127 178 4ZZ -0.00011 -0.00014 0.00142 179 4XY 0.00000 0.00000 0.00000 0.00084 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00095 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S -0.00093 -0.00088 0.00552 0.00003 0.00016 183 2S -0.00262 -0.00150 0.00555 0.00000 0.00005 184 21 H 1S 0.00228 -0.00082 -0.00030 0.00131 0.00272 185 2S 0.00295 -0.00140 -0.00072 0.00028 0.00059 186 22 H 1S -0.00001 0.00004 0.00000 0.00004 0.00000 187 2S -0.00032 0.00060 -0.00010 0.00011 -0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 182 183 184 185 181 4YZ 0.00088 182 20 H 1S 0.00191 0.21454 183 2S 0.00044 0.11470 0.16412 184 21 H 1S 0.00054 -0.00048 -0.00776 0.21402 185 2S 0.00013 -0.00718 -0.02192 0.11172 0.15289 186 22 H 1S 0.00001 0.00000 -0.00031 -0.00001 -0.00043 187 2S 0.00003 -0.00027 -0.00132 -0.00035 -0.00166 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00014 0.00000 -0.00013 186 187 188 189 186 22 H 1S 0.21631 187 2S 0.11427 0.16015 188 23 H 1S 0.00000 0.00000 0.21631 189 2S 0.00000 0.00000 0.11427 0.16015 Gross orbital populations: 1 1 1 C 1S 1.99201 2 2S 0.71261 3 2PX 0.71774 4 2PY 0.52618 5 2PZ 0.72060 6 3S 0.46065 7 3PX 0.23973 8 3PY 0.11446 9 3PZ 0.23546 10 4XX 0.01268 11 4YY 0.00215 12 4ZZ 0.01379 13 4XY 0.01654 14 4XZ 0.00732 15 4YZ 0.01947 16 2 C 1S 1.99266 17 2S 0.69856 18 2PX 0.59776 19 2PY 0.70488 20 2PZ 0.70612 21 3S 0.49685 22 3PX 0.13695 23 3PY 0.23536 24 3PZ 0.25951 25 4XX 0.00475 26 4YY -0.00008 27 4ZZ 0.00621 28 4XY 0.01014 29 4XZ 0.01425 30 4YZ 0.00823 31 3 C 1S 1.99266 32 2S 0.69856 33 2PX 0.59776 34 2PY 0.70488 35 2PZ 0.70612 36 3S 0.49685 37 3PX 0.13695 38 3PY 0.23536 39 3PZ 0.25951 40 4XX 0.00475 41 4YY -0.00008 42 4ZZ 0.00621 43 4XY 0.01014 44 4XZ 0.01425 45 4YZ 0.00823 46 4 H 1S 0.53949 47 2S 0.32557 48 5 H 1S 0.53438 49 2S 0.32836 50 6 H 1S 0.53438 51 2S 0.32836 52 7 H 1S 0.53924 53 2S 0.31528 54 8 O 1S 1.99239 55 2S 0.89555 56 2PX 0.87877 57 2PY 0.95693 58 2PZ 1.06412 59 3S 1.03000 60 3PX 0.48975 61 3PY 0.57314 62 3PZ 0.63221 63 4XX 0.00533 64 4YY -0.00317 65 4ZZ -0.01073 66 4XY 0.00716 67 4XZ 0.00326 68 4YZ 0.00529 69 9 O 1S 1.99239 70 2S 0.89555 71 2PX 0.87877 72 2PY 0.95693 73 2PZ 1.06412 74 3S 1.03000 75 3PX 0.48975 76 3PY 0.57314 77 3PZ 0.63221 78 4XX 0.00533 79 4YY -0.00317 80 4ZZ -0.01073 81 4XY 0.00716 82 4XZ 0.00326 83 4YZ 0.00529 84 10 C 1S 1.99212 85 2S 0.70565 86 2PX 0.57334 87 2PY 0.76831 88 2PZ 0.71968 89 3S 0.52823 90 3PX 0.42019 91 3PY 0.19150 92 3PZ 0.20707 93 4XX -0.02409 94 4YY 0.00406 95 4ZZ 0.00629 96 4XY 0.00568 97 4XZ 0.00255 98 4YZ 0.01465 99 11 C 1S 1.99290 100 2S 0.68082 101 2PX 0.68404 102 2PY 0.71666 103 2PZ 0.69126 104 3S 0.59233 105 3PX 0.22887 106 3PY 0.29885 107 3PZ 0.23427 108 4XX -0.00588 109 4YY 0.01072 110 4ZZ -0.00383 111 4XY 0.00558 112 4XZ 0.01063 113 4YZ 0.00660 114 12 C 1S 1.99290 115 2S 0.68082 116 2PX 0.68404 117 2PY 0.71666 118 2PZ 0.69126 119 3S 0.59233 120 3PX 0.22887 121 3PY 0.29886 122 3PZ 0.23427 123 4XX -0.00588 124 4YY 0.01072 125 4ZZ -0.00383 126 4XY 0.00558 127 4XZ 0.01063 128 4YZ 0.00660 129 13 C 1S 1.99212 130 2S 0.70565 131 2PX 0.57334 132 2PY 0.76831 133 2PZ 0.71968 134 3S 0.52823 135 3PX 0.42019 136 3PY 0.19150 137 3PZ 0.20707 138 4XX -0.02409 139 4YY 0.00406 140 4ZZ 0.00629 141 4XY 0.00568 142 4XZ 0.00255 143 4YZ 0.01465 144 14 H 1S 0.53336 145 2S 0.33320 146 15 H 1S 0.53336 147 2S 0.33320 148 16 C 1S 1.99223 149 2S 0.67954 150 2PX 0.69434 151 2PY 0.68502 152 2PZ 0.71118 153 3S 0.59787 154 3PX 0.29527 155 3PY 0.27088 156 3PZ 0.32296 157 4XX 0.00115 158 4YY -0.00241 159 4ZZ 0.00519 160 4XY 0.00706 161 4XZ 0.00731 162 4YZ 0.00693 163 17 H 1S 0.52933 164 2S 0.33567 165 18 H 1S 0.52800 166 2S 0.32799 167 19 C 1S 1.99223 168 2S 0.67954 169 2PX 0.69434 170 2PY 0.68502 171 2PZ 0.71118 172 3S 0.59787 173 3PX 0.29527 174 3PY 0.27088 175 3PZ 0.32296 176 4XX 0.00115 177 4YY -0.00241 178 4ZZ 0.00519 179 4XY 0.00706 180 4XZ 0.00731 181 4YZ 0.00693 182 20 H 1S 0.52933 183 2S 0.33567 184 21 H 1S 0.52800 185 2S 0.32798 186 22 H 1S 0.52996 187 2S 0.33853 188 23 H 1S 0.52996 189 2S 0.33853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.664993 -0.054767 -0.054767 0.353340 0.006336 0.006336 2 C -0.054767 4.900738 0.324463 0.000780 0.365942 -0.032267 3 C -0.054767 0.324463 4.900739 0.000780 -0.032267 0.365941 4 H 0.353340 0.000780 0.000780 0.656813 -0.000474 -0.000474 5 H 0.006336 0.365942 -0.032267 -0.000474 0.615799 -0.004907 6 H 0.006336 -0.032267 0.365941 -0.000474 -0.004907 0.615799 7 H 0.363675 0.003502 0.003502 -0.058010 0.000139 0.000139 8 O 0.254597 -0.036115 0.239127 -0.049126 0.002222 -0.042977 9 O 0.254598 0.239127 -0.036115 -0.049126 -0.042977 0.002222 10 C -0.000449 -0.027357 -0.026567 0.001987 0.000678 0.005473 11 C -0.000434 -0.047076 0.340646 0.002878 0.002811 -0.057028 12 C -0.000434 0.340646 -0.047076 0.002878 -0.057028 0.002812 13 C -0.000449 -0.026567 -0.027357 0.001987 0.005473 0.000678 14 H -0.000157 0.000100 0.002318 0.000419 0.000017 -0.000168 15 H -0.000157 0.002318 0.000100 0.000419 -0.000168 0.000017 16 C -0.000067 -0.015262 -0.036238 -0.000109 0.000281 0.000328 17 H -0.000004 0.001407 -0.004650 -0.000003 -0.000351 0.005100 18 H 0.000002 0.000212 0.003857 0.000002 0.000020 -0.000217 19 C -0.000067 -0.036238 -0.015262 -0.000109 0.000328 0.000281 20 H -0.000004 -0.004650 0.001407 -0.000003 0.005100 -0.000351 21 H 0.000002 0.003857 0.000212 0.000002 -0.000217 0.000020 22 H -0.000358 -0.035643 0.005011 0.000106 -0.003873 -0.000145 23 H -0.000357 0.005011 -0.035642 0.000106 -0.000145 -0.003873 7 8 9 10 11 12 1 C 0.363675 0.254597 0.254598 -0.000449 -0.000434 -0.000434 2 C 0.003502 -0.036115 0.239127 -0.027357 -0.047076 0.340646 3 C 0.003502 0.239127 -0.036115 -0.026567 0.340646 -0.047076 4 H -0.058010 -0.049126 -0.049126 0.001987 0.002878 0.002878 5 H 0.000139 0.002222 -0.042977 0.000678 0.002811 -0.057028 6 H 0.000139 -0.042977 0.002222 0.005473 -0.057028 0.002812 7 H 0.608282 -0.033404 -0.033404 0.000436 -0.000393 -0.000393 8 O -0.033404 8.276391 -0.048528 0.005852 -0.050858 0.000026 9 O -0.033404 -0.048528 8.276389 -0.001084 0.000026 -0.050857 10 C 0.000436 0.005852 -0.001084 4.947631 0.358595 -0.042522 11 C -0.000393 -0.050858 0.000026 0.358595 5.078236 0.006091 12 C -0.000393 0.000026 -0.050857 -0.042522 0.006091 5.078237 13 C 0.000436 -0.001084 0.005852 0.660054 -0.042522 0.358595 14 H -0.000003 0.000197 -0.000030 0.369106 -0.044144 0.005174 15 H -0.000003 -0.000030 0.000197 -0.046766 0.005173 -0.044144 16 C 0.000013 0.002987 0.000216 -0.031766 0.324317 -0.043305 17 H 0.000000 0.000057 0.000001 0.005332 -0.035456 0.001162 18 H 0.000000 -0.000063 0.000001 -0.004830 -0.025617 0.001584 19 C 0.000013 0.000216 0.002987 -0.031480 -0.043305 0.324316 20 H 0.000000 0.000001 0.000057 0.000989 0.001162 -0.035456 21 H 0.000000 0.000001 -0.000063 0.002186 0.001584 -0.025617 22 H -0.000002 -0.000059 0.000563 0.005950 0.000119 0.369028 23 H -0.000002 0.000563 -0.000059 -0.036216 0.369028 0.000119 13 14 15 16 17 18 1 C -0.000449 -0.000157 -0.000157 -0.000067 -0.000004 0.000002 2 C -0.026567 0.000100 0.002318 -0.015262 0.001407 0.000212 3 C -0.027357 0.002318 0.000100 -0.036238 -0.004650 0.003857 4 H 0.001987 0.000419 0.000419 -0.000109 -0.000003 0.000002 5 H 0.005473 0.000017 -0.000168 0.000281 -0.000351 0.000020 6 H 0.000678 -0.000168 0.000017 0.000328 0.005100 -0.000217 7 H 0.000436 -0.000003 -0.000003 0.000013 0.000000 0.000000 8 O -0.001084 0.000197 -0.000030 0.002987 0.000057 -0.000063 9 O 0.005852 -0.000030 0.000197 0.000216 0.000001 0.000001 10 C 0.660054 0.369106 -0.046766 -0.031766 0.005332 -0.004830 11 C -0.042522 -0.044144 0.005173 0.324317 -0.035456 -0.025617 12 C 0.358595 0.005174 -0.044144 -0.043305 0.001162 0.001584 13 C 4.947631 -0.046766 0.369106 -0.031480 0.000989 0.002185 14 H -0.046766 0.589128 -0.006060 0.003128 -0.000189 0.000595 15 H 0.369106 -0.006060 0.589128 -0.000074 0.000019 -0.000019 16 C -0.031480 0.003128 -0.000074 5.119569 0.360642 0.365772 17 H 0.000989 -0.000189 0.000019 0.360642 0.608066 -0.037342 18 H 0.002185 0.000595 -0.000019 0.365772 -0.037342 0.590344 19 C -0.031766 -0.000074 0.003128 0.350663 -0.033265 -0.031501 20 H 0.005332 0.000019 -0.000189 -0.033265 -0.008949 0.004491 21 H -0.004830 -0.000019 0.000595 -0.031501 0.004491 -0.010915 22 H -0.036216 -0.000128 -0.005898 0.005142 -0.000145 -0.000131 23 H 0.005950 -0.005898 -0.000128 -0.035480 -0.001911 -0.002447 19 20 21 22 23 1 C -0.000067 -0.000004 0.000002 -0.000358 -0.000357 2 C -0.036238 -0.004650 0.003857 -0.035643 0.005011 3 C -0.015262 0.001407 0.000212 0.005011 -0.035642 4 H -0.000109 -0.000003 0.000002 0.000106 0.000106 5 H 0.000328 0.005100 -0.000217 -0.003873 -0.000145 6 H 0.000281 -0.000351 0.000020 -0.000145 -0.003873 7 H 0.000013 0.000000 0.000000 -0.000002 -0.000002 8 O 0.000216 0.000001 0.000001 -0.000059 0.000563 9 O 0.002987 0.000057 -0.000063 0.000563 -0.000059 10 C -0.031480 0.000989 0.002186 0.005950 -0.036216 11 C -0.043305 0.001162 0.001584 0.000119 0.369028 12 C 0.324316 -0.035456 -0.025617 0.369028 0.000119 13 C -0.031766 0.005332 -0.004830 -0.036216 0.005950 14 H -0.000074 0.000019 -0.000019 -0.000128 -0.005898 15 H 0.003128 -0.000189 0.000595 -0.005898 -0.000128 16 C 0.350663 -0.033265 -0.031501 0.005142 -0.035480 17 H -0.033265 -0.008949 0.004491 -0.000145 -0.001911 18 H -0.031501 0.004491 -0.010915 -0.000131 -0.002447 19 C 5.119569 0.360642 0.365772 -0.035480 0.005142 20 H 0.360642 0.608066 -0.037342 -0.001911 -0.000145 21 H 0.365772 -0.037342 0.590344 -0.002447 -0.000131 22 H -0.035480 -0.001911 -0.002447 0.605002 0.000002 23 H 0.005142 -0.000145 -0.000131 0.000002 0.605002 Mulliken charges: 1 1 C 0.208593 2 C 0.127840 3 C 0.127840 4 H 0.134938 5 H 0.137263 6 H 0.137263 7 H 0.145477 8 O -0.519994 9 O -0.519993 10 C -0.115232 11 C -0.143835 12 C -0.143836 13 C -0.115232 14 H 0.133436 15 H 0.133436 16 C -0.274509 17 H 0.134998 18 H 0.144016 19 C -0.274509 20 H 0.134998 21 H 0.144016 22 H 0.131513 23 H 0.131513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.489009 2 C 0.265103 3 C 0.265103 8 O -0.519994 9 O -0.519993 10 C 0.018205 11 C -0.012323 12 C -0.012323 13 C 0.018204 16 C 0.004505 19 C 0.004505 Electronic spatial extent (au): = 1341.4528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7065 Y= 0.0000 Z= 0.1967 Tot= 1.7178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1540 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= -2.0701 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1994 YY= -1.7585 ZZ= 2.9579 XY= 0.0000 XZ= -2.0701 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7800 YYY= 0.0000 ZZZ= -1.9854 XYY= 6.9839 XXY= 0.0000 XXZ= 3.5935 XZZ= -5.4076 YZZ= 0.0000 YYZ= 1.8680 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7436 YYYY= -449.8651 ZZZZ= -349.8620 XXXY= 0.0000 XXXZ= -5.3222 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 2.1404 ZZZY= 0.0000 XXYY= -251.3970 XXZZ= -221.3088 YYZZ= -127.8329 XXYZ= 0.0000 YYXZ= 1.2544 ZZXY= 0.0000 N-N= 6.734227272540D+02 E-N=-2.512064283205D+03 KE= 4.958027174433D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143382 29.026989 2 O -19.143378 29.026827 3 O -10.270607 15.889598 4 O -10.239831 15.887615 5 O -10.239652 15.895894 6 O -10.194623 15.894946 7 O -10.194595 15.886115 8 O -10.189194 15.882903 9 O -10.189003 15.889559 10 O -10.184176 15.875338 11 O -10.183340 15.888554 12 O -1.062297 2.255737 13 O -0.975048 2.721614 14 O -0.862055 1.367305 15 O -0.749316 1.503027 16 O -0.749017 1.588135 17 O -0.740853 1.500476 18 O -0.635643 1.702965 19 O -0.608708 1.633410 20 O -0.593042 1.371600 21 O -0.591995 1.505021 22 O -0.525715 0.966610 23 O -0.496555 1.162361 24 O -0.496076 1.535605 25 O -0.476913 1.404607 26 O -0.461079 1.153634 27 O -0.430347 1.516095 28 O -0.424517 1.176409 29 O -0.412460 1.269271 30 O -0.399823 1.305352 31 O -0.388167 1.491383 32 O -0.380016 1.268804 33 O -0.375241 1.496512 34 O -0.349135 1.575602 35 O -0.341695 1.546141 36 O -0.317050 2.237278 37 O -0.306494 1.454071 38 O -0.304425 1.567183 39 O -0.263321 1.625517 40 O -0.254037 2.189501 41 O -0.232296 1.765794 42 V 0.014651 1.386306 43 V 0.076409 0.914680 44 V 0.090376 1.350050 45 V 0.118448 0.915369 46 V 0.120944 1.817273 47 V 0.138025 1.108842 48 V 0.138627 1.075931 49 V 0.140896 1.175041 50 V 0.159236 1.440244 51 V 0.160339 1.268311 52 V 0.164348 1.640203 53 V 0.181107 1.309788 54 V 0.183458 1.195521 55 V 0.193298 1.293622 56 V 0.203016 1.864239 57 V 0.209771 1.606343 58 V 0.220322 1.616138 59 V 0.225135 1.275024 60 V 0.232675 2.130818 61 V 0.239156 1.404537 62 V 0.253657 1.723518 63 V 0.287095 2.017810 64 V 0.305837 2.090796 65 V 0.343194 1.933150 66 V 0.408033 2.410896 67 V 0.412389 1.917983 68 V 0.482747 1.607611 69 V 0.506958 2.122413 70 V 0.526590 1.946914 71 V 0.533430 1.863236 72 V 0.535194 2.535933 73 V 0.560566 2.158419 74 V 0.565130 2.150312 75 V 0.580683 1.931199 76 V 0.598615 2.466564 77 V 0.604584 2.211988 78 V 0.615488 2.524673 79 V 0.636346 2.137680 80 V 0.642307 2.751906 81 V 0.655597 2.567418 82 V 0.685629 2.595804 83 V 0.686646 2.198737 84 V 0.706733 2.309879 85 V 0.730992 2.093318 86 V 0.748716 2.239181 87 V 0.792504 2.422605 88 V 0.804219 2.459418 89 V 0.819108 2.390628 90 V 0.821389 2.792956 91 V 0.840746 2.596903 92 V 0.842287 2.616832 93 V 0.850296 2.702199 94 V 0.852734 2.619073 95 V 0.859692 2.396055 96 V 0.867689 2.727241 97 V 0.885344 2.435805 98 V 0.891052 2.855559 99 V 0.900763 2.620504 100 V 0.915171 2.574325 101 V 0.933403 2.636555 102 V 0.947345 2.710826 103 V 0.952838 2.742677 104 V 0.972263 2.646006 105 V 0.983416 2.472699 106 V 1.016666 2.588836 107 V 1.062588 2.431427 108 V 1.108945 2.953699 109 V 1.115768 2.582033 110 V 1.144388 2.617849 111 V 1.173012 2.460294 112 V 1.190633 2.700082 113 V 1.213621 2.298723 114 V 1.262721 2.376090 115 V 1.282975 2.652614 116 V 1.303548 2.449383 117 V 1.394134 2.986274 118 V 1.394240 2.855526 119 V 1.478123 2.625446 120 V 1.489912 2.640383 121 V 1.509254 2.693654 122 V 1.585382 2.838668 123 V 1.621982 2.816923 124 V 1.643415 2.805933 125 V 1.684784 2.915506 126 V 1.704434 2.920814 127 V 1.708142 3.022691 128 V 1.710742 3.001697 129 V 1.749012 3.081670 130 V 1.752900 3.012502 131 V 1.760329 3.012245 132 V 1.804247 3.119772 133 V 1.827238 3.129014 134 V 1.830311 3.007383 135 V 1.863307 3.133853 136 V 1.867574 3.529043 137 V 1.921845 3.403059 138 V 1.954410 3.383483 139 V 1.962548 3.270992 140 V 1.965892 3.687140 141 V 1.984669 3.646763 142 V 2.026458 3.626881 143 V 2.033230 3.577920 144 V 2.059638 3.697530 145 V 2.061259 3.435452 146 V 2.101088 3.471451 147 V 2.103513 3.448341 148 V 2.135376 3.676604 149 V 2.209531 3.849399 150 V 2.219996 3.608402 151 V 2.227657 3.693737 152 V 2.240459 3.931106 153 V 2.270751 3.666329 154 V 2.290145 3.603366 155 V 2.300670 3.686048 156 V 2.360649 3.795534 157 V 2.393669 3.832407 158 V 2.404773 3.767026 159 V 2.435907 3.868942 160 V 2.438755 3.878734 161 V 2.468034 3.905491 162 V 2.477892 3.933406 163 V 2.542283 4.019862 164 V 2.594180 4.087619 165 V 2.614501 4.250296 166 V 2.657462 4.208847 167 V 2.663082 4.129363 168 V 2.693780 4.168838 169 V 2.695750 4.199904 170 V 2.700898 4.188378 171 V 2.748109 4.372059 172 V 2.775991 4.305853 173 V 2.842175 4.448656 174 V 2.868865 4.656327 175 V 2.892160 4.605709 176 V 2.927131 4.640477 177 V 2.974185 4.520309 178 V 3.134817 5.056645 179 V 4.000823 10.711657 180 V 4.173527 10.585735 181 V 4.180507 10.210332 182 V 4.268645 10.215495 183 V 4.300148 10.339914 184 V 4.429662 10.541508 185 V 4.432005 10.746376 186 V 4.564374 10.571717 187 V 4.566312 10.657348 188 V 4.719087 11.136522 189 V 4.982369 11.915073 Total kinetic energy from orbitals= 4.958027174433D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020028956 -0.000000333 -0.023119645 2 6 0.013407686 0.006354209 0.003681182 3 6 0.013407544 -0.006354436 0.003681854 4 1 0.007758573 0.000000066 -0.001546896 5 1 -0.006648158 -0.005531028 0.005124075 6 1 -0.006648178 0.005530925 0.005123908 7 1 -0.001551202 -0.000000025 0.008276365 8 8 0.002093129 0.012019185 0.005374573 9 8 0.002093020 -0.012018667 0.005374788 10 6 0.000443861 0.003018531 -0.006774536 11 6 -0.001138156 -0.001543232 -0.004366715 12 6 -0.001138868 0.001543659 -0.004366466 13 6 0.000444396 -0.003018772 -0.006774962 14 1 0.000525010 0.000149476 0.007337773 15 1 0.000525013 -0.000149452 0.007337943 16 6 -0.008725347 -0.008364603 -0.000683478 17 1 0.001663646 0.000834418 0.002905504 18 1 0.005076569 0.001275164 -0.003089841 19 6 -0.008724364 0.008364578 -0.000683612 20 1 0.001663603 -0.000834524 0.002905511 21 1 0.005076141 -0.001274957 -0.003089609 22 1 0.000212516 -0.008753132 -0.001313940 23 1 0.000212520 0.008752951 -0.001313775 ------------------------------------------------------------------- Cartesian Forces: Max 0.023119645 RMS 0.006489532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013946348 RMS 0.002958379 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 --- 0.00364 0.00622 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08526 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12318 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20528 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33779 Eigenvalues --- 0.33873 0.35848 0.36050 0.36215 0.36215 Eigenvalues --- 0.39016 0.39106 0.50956 RFO step: Lambda=-7.61180469D-03 EMin= 3.63940302D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204285 RMS(Int)= 0.00079928 Iteration 2 RMS(Cart)= 0.00077151 RMS(Int)= 0.00031591 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R2 2.07545 -0.00358 0.00000 -0.01035 -0.01035 2.06510 R3 2.72093 -0.01395 0.00000 -0.03394 -0.03380 2.68713 R4 2.72093 -0.01395 0.00000 -0.03394 -0.03380 2.68713 R5 2.94547 -0.00408 0.00000 -0.01631 -0.01613 2.92934 R6 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R7 2.72871 -0.00601 0.00000 -0.01529 -0.01533 2.71338 R8 2.93523 -0.00281 0.00000 -0.01013 -0.01002 2.92521 R9 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R10 2.72871 -0.00601 0.00000 -0.01529 -0.01533 2.71338 R11 2.93523 -0.00281 0.00000 -0.01014 -0.01002 2.92521 R12 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R13 2.53483 -0.00474 0.00000 -0.01004 -0.01038 2.52445 R14 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R15 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R16 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R17 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R18 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R19 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R20 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R21 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R22 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R23 2.92251 0.00292 0.00000 0.01426 0.01425 2.93676 R24 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R25 2.08710 -0.00601 0.00000 -0.01770 -0.01770 2.06940 A1 2.02533 -0.00739 0.00000 -0.07087 -0.07085 1.95449 A2 1.91523 0.00088 0.00000 0.00913 0.00885 1.92409 A3 1.91523 0.00088 0.00000 0.00913 0.00885 1.92409 A4 1.87252 0.00105 0.00000 0.01728 0.01661 1.88913 A5 1.87252 0.00105 0.00000 0.01728 0.01661 1.88913 A6 1.85503 0.00453 0.00000 0.02619 0.02587 1.88089 A7 1.99416 -0.00023 0.00000 -0.02972 -0.03104 1.96312 A8 1.83188 -0.00147 0.00000 0.00240 0.00216 1.83404 A9 1.91424 0.00012 0.00000 -0.00346 -0.00357 1.91067 A10 1.81349 0.00193 0.00000 0.04132 0.04211 1.85559 A11 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91442 A12 1.94887 0.00294 0.00000 0.03685 0.03674 1.98562 A13 1.99416 -0.00023 0.00000 -0.02972 -0.03104 1.96312 A14 1.83188 -0.00147 0.00000 0.00240 0.00215 1.83404 A15 1.91424 0.00012 0.00000 -0.00346 -0.00357 1.91067 A16 1.81349 0.00193 0.00000 0.04132 0.04210 1.85559 A17 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91442 A18 1.94887 0.00294 0.00000 0.03685 0.03674 1.98561 A19 1.90011 -0.00070 0.00000 -0.01052 -0.01029 1.88983 A20 1.90011 -0.00070 0.00000 -0.01052 -0.01029 1.88983 A21 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A22 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A23 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A24 1.90121 -0.00118 0.00000 0.00102 0.00108 1.90229 A25 1.85042 0.00147 0.00000 0.00688 0.00677 1.85719 A26 1.92728 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A27 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A28 1.95859 0.00058 0.00000 0.00291 0.00282 1.96141 A29 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A30 1.90121 -0.00118 0.00000 0.00101 0.00108 1.90229 A31 1.85042 0.00147 0.00000 0.00688 0.00677 1.85719 A32 1.92728 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A33 1.87242 0.00144 0.00000 0.01370 0.01370 1.88612 A34 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A35 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A36 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A37 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A38 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A39 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A40 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A41 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A42 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A43 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A44 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A45 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A46 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A47 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A48 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A49 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A50 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 D1 1.64389 0.00379 0.00000 0.04785 0.04801 1.69190 D2 -2.42480 -0.00415 0.00000 -0.02292 -0.02333 -2.44813 D3 -0.42589 -0.00030 0.00000 0.01732 0.01716 -0.40873 D4 -1.64388 -0.00379 0.00000 -0.04785 -0.04801 -1.69189 D5 2.42481 0.00415 0.00000 0.02292 0.02333 2.44814 D6 0.42590 0.00030 0.00000 -0.01733 -0.01716 0.40874 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.97494 0.00132 0.00000 0.03661 0.03639 2.01133 D9 -2.21231 0.00402 0.00000 0.07969 0.07934 -2.13297 D10 -1.97493 -0.00132 0.00000 -0.03661 -0.03639 -2.01133 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 2.09594 0.00270 0.00000 0.04308 0.04295 2.13889 D13 2.21232 -0.00402 0.00000 -0.07969 -0.07934 2.13298 D14 -2.09593 -0.00270 0.00000 -0.04308 -0.04295 -2.13888 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.25941 0.00073 0.00000 0.01460 0.01433 -0.24508 D17 -2.35869 0.00077 0.00000 0.02825 0.02901 -2.32967 D18 1.81336 0.00154 0.00000 0.03116 0.03127 1.84463 D19 0.93850 0.00086 0.00000 0.00919 0.00915 0.94765 D20 -1.07152 -0.00100 0.00000 -0.01072 -0.01087 -1.08239 D21 3.09683 0.00044 0.00000 0.00524 0.00513 3.10196 D22 -3.11079 -0.00161 0.00000 -0.06356 -0.06291 3.10949 D23 1.16238 -0.00346 0.00000 -0.08347 -0.08292 1.07946 D24 -0.95245 -0.00202 0.00000 -0.06751 -0.06693 -1.01938 D25 -1.08457 0.00085 0.00000 -0.01338 -0.01352 -1.09810 D26 -3.09459 -0.00101 0.00000 -0.03329 -0.03354 -3.12813 D27 1.07376 0.00043 0.00000 -0.01733 -0.01754 1.05622 D28 0.25940 -0.00073 0.00000 -0.01460 -0.01433 0.24507 D29 2.35868 -0.00077 0.00000 -0.02825 -0.02901 2.32967 D30 -1.81337 -0.00154 0.00000 -0.03116 -0.03127 -1.84464 D31 -0.93850 -0.00086 0.00000 -0.00919 -0.00915 -0.94765 D32 1.07152 0.00100 0.00000 0.01072 0.01087 1.08239 D33 -3.09683 -0.00044 0.00000 -0.00524 -0.00513 -3.10196 D34 3.11078 0.00161 0.00000 0.06356 0.06291 -3.10950 D35 -1.16238 0.00346 0.00000 0.08347 0.08292 -1.07946 D36 0.95245 0.00202 0.00000 0.06751 0.06693 1.01938 D37 1.08457 -0.00085 0.00000 0.01338 0.01352 1.09809 D38 3.09459 0.00101 0.00000 0.03329 0.03354 3.12813 D39 -1.07376 -0.00043 0.00000 0.01733 0.01754 -1.05622 D40 0.98949 0.00082 0.00000 0.00798 0.00801 0.99750 D41 -1.00627 -0.00105 0.00000 -0.00764 -0.00769 -1.01395 D42 3.12909 -0.00028 0.00000 -0.00531 -0.00538 3.12371 D43 -2.15193 0.00089 0.00000 0.00584 0.00587 -2.14606 D44 2.13550 -0.00098 0.00000 -0.00978 -0.00983 2.12567 D45 -0.01233 -0.00022 0.00000 -0.00745 -0.00752 -0.01986 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.14141 0.00007 0.00000 -0.00233 -0.00225 3.13952 D48 3.14141 -0.00007 0.00000 0.00234 0.00226 -3.13952 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.06437 -0.00033 0.00000 -0.01744 -0.01754 1.04684 D51 3.09553 -0.00048 0.00000 -0.01626 -0.01641 3.07912 D52 -1.07408 0.00014 0.00000 -0.00585 -0.00608 -1.08016 D53 3.09393 -0.00029 0.00000 -0.00642 -0.00624 3.08769 D54 -1.15810 -0.00044 0.00000 -0.00525 -0.00512 -1.16322 D55 0.95547 0.00018 0.00000 0.00517 0.00522 0.96069 D56 -1.03595 0.00034 0.00000 -0.00034 -0.00034 -1.03629 D57 0.99521 0.00019 0.00000 0.00083 0.00078 0.99599 D58 3.10878 0.00081 0.00000 0.01124 0.01112 3.11990 D59 -0.98949 -0.00082 0.00000 -0.00798 -0.00802 -0.99750 D60 2.15193 -0.00089 0.00000 -0.00584 -0.00587 2.14607 D61 1.00627 0.00105 0.00000 0.00763 0.00768 1.01395 D62 -2.13550 0.00098 0.00000 0.00978 0.00983 -2.12567 D63 -3.12909 0.00028 0.00000 0.00531 0.00538 -3.12371 D64 0.01233 0.00022 0.00000 0.00745 0.00753 0.01986 D65 1.07408 -0.00014 0.00000 0.00585 0.00608 1.08016 D66 -1.06438 0.00033 0.00000 0.01744 0.01754 -1.04684 D67 -3.09554 0.00048 0.00000 0.01627 0.01641 -3.07912 D68 -0.95548 -0.00018 0.00000 -0.00516 -0.00521 -0.96069 D69 -3.09394 0.00029 0.00000 0.00642 0.00624 -3.08769 D70 1.15809 0.00044 0.00000 0.00525 0.00512 1.16321 D71 -3.10878 -0.00081 0.00000 -0.01124 -0.01112 -3.11990 D72 1.03594 -0.00034 0.00000 0.00034 0.00034 1.03629 D73 -0.99521 -0.00019 0.00000 -0.00083 -0.00078 -0.99600 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.13354 -0.00110 0.00000 -0.01923 -0.01922 2.11432 D76 -2.10271 -0.00001 0.00000 -0.00347 -0.00341 -2.10612 D77 -2.13353 0.00110 0.00000 0.01923 0.01922 -2.11431 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.04694 0.00109 0.00000 0.01576 0.01581 2.06275 D80 2.10272 0.00001 0.00000 0.00347 0.00341 2.10613 D81 -2.04694 -0.00109 0.00000 -0.01576 -0.01581 -2.06274 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013946 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178864 0.001800 NO RMS Displacement 0.032080 0.001200 NO Predicted change in Energy=-4.146754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.358045 1.740948 -0.045146 2 6 0 0.449560 2.516017 -1.104105 3 6 0 0.449560 0.965879 -1.104109 4 1 0 2.216013 1.740948 1.040035 5 1 0 0.364001 2.934851 -2.112710 6 1 0 0.364005 0.547051 -2.112716 7 1 0 3.415911 1.740947 -0.319265 8 8 0 1.749067 0.592252 -0.621027 9 8 0 1.749069 2.889642 -0.621029 10 6 0 -0.607528 1.073001 1.150360 11 6 0 -0.715072 0.449838 -0.224620 12 6 0 -0.715069 3.032055 -0.224611 13 6 0 -0.607526 2.408882 1.150364 14 1 0 -0.539920 0.450581 2.038382 15 1 0 -0.539916 3.031296 2.038391 16 6 0 -2.027226 0.963918 -0.886434 17 1 0 -2.105457 0.571447 -1.908723 18 1 0 -2.888787 0.571243 -0.336234 19 6 0 -2.027226 2.517982 -0.886427 20 1 0 -2.105459 2.910463 -1.908712 21 1 0 -2.888784 2.910653 -0.336221 22 1 0 -0.694170 4.124595 -0.189282 23 1 0 -0.694176 -0.642702 -0.189299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.316127 0.000000 3 C 2.316128 1.550138 0.000000 4 H 1.094437 2.884168 2.884170 0.000000 5 H 3.110697 1.095457 2.213921 3.846447 0.000000 6 H 3.110696 2.213921 1.095457 3.846448 2.387800 7 H 1.092805 3.164799 3.164799 1.813133 3.735775 8 O 1.421968 2.371278 1.435857 2.072841 3.103433 9 O 1.421968 1.435856 2.371277 2.072841 2.036068 10 C 3.266498 2.877906 2.492295 2.903568 3.880461 11 C 3.338146 2.529617 1.547956 3.443483 3.302207 12 C 3.338142 1.547955 2.529616 3.443476 2.176869 13 C 3.266495 2.492296 2.877905 2.903563 3.445020 14 H 3.795304 3.888486 3.334644 3.202641 4.921406 15 H 3.795300 3.334645 3.888484 3.202633 4.249471 16 C 4.532344 2.931017 2.486334 4.724419 3.332611 17 H 4.976294 3.310117 2.707599 5.360784 3.424253 18 H 5.383511 3.939078 3.448178 5.414915 4.395809 19 C 4.532343 2.486333 2.931019 4.724416 2.719470 20 H 4.976294 2.707600 3.310122 5.360783 2.477991 21 H 5.383507 3.448177 3.939078 5.414909 3.706361 22 H 3.875380 2.175440 3.481739 3.957545 2.496957 23 H 3.875386 3.481740 2.175441 3.957555 4.197396 6 7 8 9 10 6 H 0.000000 7 H 3.735771 0.000000 8 O 2.036068 2.046688 0.000000 9 O 3.103429 2.046687 2.297390 0.000000 10 C 3.445020 4.335206 2.987050 3.462882 0.000000 11 C 2.176870 4.329081 2.499880 3.490240 1.513429 12 C 3.302210 4.329078 3.490237 2.499881 2.395830 13 C 3.880461 4.335204 3.462875 2.987056 1.335881 14 H 4.249470 4.782483 3.511693 4.273284 1.086536 15 H 4.921405 4.782480 4.273275 3.511699 2.151299 16 C 2.719473 5.527495 3.803810 4.247265 2.485150 17 H 2.477994 5.863414 4.063982 4.678628 3.442867 18 H 3.706363 6.412310 4.646637 5.192860 2.768730 19 C 3.332618 5.527495 4.247265 3.803810 2.872632 20 H 3.424264 5.863415 4.678632 4.063982 3.870140 21 H 4.395815 6.412308 5.192857 4.646638 3.284968 22 H 4.197399 4.753046 4.316626 2.771449 3.333822 23 H 2.496956 4.753051 2.771450 4.316630 2.178493 11 12 13 14 15 11 C 0.000000 12 C 2.582217 0.000000 13 C 2.395830 1.513429 0.000000 14 H 2.269770 3.437415 2.151299 0.000000 15 H 3.437415 2.269770 1.086536 2.580715 0.000000 16 C 1.556928 2.537116 2.872632 3.321165 3.878239 17 H 2.187273 3.289985 3.870139 4.247958 4.907288 18 H 2.179962 3.285287 3.284973 3.342235 4.148240 19 C 2.537116 1.556929 2.485150 3.878238 3.321165 20 H 3.289987 2.187273 3.442867 4.907288 4.247957 21 H 3.285284 2.179962 2.768727 4.148235 3.342232 22 H 3.674986 1.093311 2.178493 4.299379 2.486287 23 H 1.093310 3.674986 3.333822 2.486287 4.299378 16 17 18 19 20 16 C 0.000000 17 H 1.097829 0.000000 18 H 1.095080 1.756795 0.000000 19 C 1.554064 2.200047 2.198817 0.000000 20 H 2.200047 2.339015 2.925447 1.097829 0.000000 21 H 2.198817 2.925449 2.339411 1.095080 1.756795 22 H 3.500419 4.192024 4.179025 2.200966 2.534224 23 H 2.200966 2.534224 2.512284 3.500419 4.192026 21 22 23 21 H 0.000000 22 H 2.512285 0.000000 23 H 4.179022 4.767297 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 -2.341254 0.000000 0.301459 2 6 0 -0.439091 -0.775070 -0.768814 3 6 0 -0.439090 0.775067 -0.768818 4 1 0 -2.192781 0.000000 1.385777 5 1 0 -0.359523 -1.193904 -1.777909 6 1 0 -0.359526 1.193896 -1.777915 7 1 0 -3.400730 0.000001 0.033627 8 8 0 -1.735706 1.148695 -0.278028 9 8 0 -1.735709 -1.148695 -0.278030 10 6 0 0.631366 0.667946 1.479334 11 6 0 0.730743 1.291109 0.103740 12 6 0 0.730740 -1.291108 0.103749 13 6 0 0.631363 -0.667935 1.479339 14 1 0 0.569033 1.290366 2.367741 15 1 0 0.569028 -1.290348 2.367751 16 6 0 2.038945 0.777028 -0.565854 17 1 0 2.111104 1.169499 -1.588590 18 1 0 2.903757 1.169703 -0.020780 19 6 0 2.038944 -0.777036 -0.565847 20 1 0 2.111105 -1.169517 -1.588578 21 1 0 2.903754 -1.169707 -0.020766 22 1 0 0.710051 -2.383648 0.139202 23 1 0 0.710057 2.383649 0.139184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391875 1.1590141 1.0566852 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1480999412 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_PRODUCTENDOB3LYPXX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.003121 0.000000 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585294459 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007295980 -0.000000227 -0.008430721 2 6 0.005340152 0.002322774 0.001614242 3 6 0.005340064 -0.002322881 0.001614471 4 1 0.002039596 0.000000031 0.002533240 5 1 -0.001180734 -0.000409297 -0.000775059 6 1 -0.001180756 0.000409268 -0.000775075 7 1 0.002176865 -0.000000012 0.002023241 8 8 -0.003075911 0.005434528 0.001063155 9 8 -0.003075965 -0.005434255 0.001063235 10 6 0.000052200 -0.003884475 -0.001276088 11 6 -0.000114209 -0.000417137 0.000885686 12 6 -0.000114458 0.000417180 0.000885769 13 6 0.000052219 0.003884502 -0.001276141 14 1 0.000087151 0.001079471 0.000857534 15 1 0.000087131 -0.001079465 0.000857542 16 6 -0.000730979 -0.001048725 -0.000625205 17 1 0.000553757 0.000229009 0.000030915 18 1 0.000693019 0.000213427 0.000187245 19 6 -0.000730733 0.001048741 -0.000625110 20 1 0.000553747 -0.000229009 0.000030926 21 1 0.000692951 -0.000213425 0.000187229 22 1 -0.000084558 0.000379983 -0.000025507 23 1 -0.000084568 -0.000380005 -0.000025524 ------------------------------------------------------------------- Cartesian Forces: Max 0.008430721 RMS 0.002241650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005066136 RMS 0.000916425 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3727D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08345 Eigenvalues --- 0.08369 0.08823 0.09278 0.09752 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20625 0.23439 0.24218 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28052 Eigenvalues --- 0.30104 0.32000 0.32905 0.32976 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35909 0.36215 0.36248 Eigenvalues --- 0.38990 0.39050 0.51772 RFO step: Lambda=-5.08765792D-04 EMin= 3.65911830D-03 Quartic linear search produced a step of 0.16918. Iteration 1 RMS(Cart)= 0.00719059 RMS(Int)= 0.00008114 Iteration 2 RMS(Cart)= 0.00004980 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R2 2.06510 0.00160 -0.00175 0.00659 0.00484 2.06994 R3 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R4 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R5 2.92934 0.00011 -0.00273 0.00526 0.00253 2.93187 R6 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R7 2.71338 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 R8 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R9 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R10 2.71338 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 R11 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R12 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R13 2.52445 0.00257 -0.00176 0.00619 0.00438 2.52883 R14 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R15 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R16 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R17 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R18 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R19 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R20 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R21 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R22 2.06940 -0.00053 -0.00300 -0.00001 -0.00300 2.06640 R23 2.93676 0.00115 0.00241 0.00265 0.00506 2.94182 R24 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R25 2.06940 -0.00053 -0.00300 -0.00001 -0.00300 2.06640 A1 1.95449 -0.00240 -0.01199 -0.01947 -0.03143 1.92305 A2 1.92409 0.00046 0.00150 0.00396 0.00537 1.92945 A3 1.92409 0.00046 0.00150 0.00396 0.00536 1.92945 A4 1.88913 0.00061 0.00281 0.00615 0.00878 1.89791 A5 1.88913 0.00061 0.00281 0.00615 0.00878 1.89791 A6 1.88089 0.00036 0.00438 -0.00001 0.00428 1.88517 A7 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A8 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83174 A9 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A10 1.85559 0.00078 0.00712 0.00761 0.01488 1.87048 A11 1.91442 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A12 1.98562 0.00004 0.00622 -0.00610 0.00010 1.98572 A13 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A14 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A15 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A16 1.85559 0.00078 0.00712 0.00761 0.01488 1.87048 A17 1.91442 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A18 1.98561 0.00004 0.00622 -0.00610 0.00010 1.98572 A19 1.88983 0.00050 -0.00174 0.00341 0.00172 1.89155 A20 1.88983 0.00050 -0.00174 0.00341 0.00172 1.89155 A21 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A22 2.10723 0.00143 0.00511 0.00592 0.01102 2.11826 A23 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A24 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A25 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85040 A26 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A27 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A28 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A29 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A30 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A31 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85040 A32 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A33 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A34 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A35 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A36 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A37 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A38 2.10723 0.00143 0.00511 0.00592 0.01102 2.11826 A39 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A40 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A41 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A42 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A43 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A44 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A45 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A46 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A47 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A48 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A49 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A50 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 D1 1.69190 0.00109 0.00812 0.01017 0.01835 1.71025 D2 -2.44813 -0.00119 -0.00395 -0.00743 -0.01150 -2.45963 D3 -0.40873 0.00004 0.00290 0.00303 0.00592 -0.40281 D4 -1.69189 -0.00109 -0.00812 -0.01017 -0.01835 -1.71025 D5 2.44814 0.00119 0.00395 0.00743 0.01149 2.45963 D6 0.40874 -0.00004 -0.00290 -0.00304 -0.00592 0.40281 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.01133 0.00046 0.00616 0.00662 0.01272 2.02406 D9 -2.13297 0.00033 0.01342 -0.00085 0.01250 -2.12047 D10 -2.01133 -0.00046 -0.00616 -0.00662 -0.01273 -2.02405 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13889 -0.00013 0.00727 -0.00747 -0.00023 2.13866 D13 2.13298 -0.00033 -0.01342 0.00085 -0.01250 2.12047 D14 -2.13888 0.00013 -0.00727 0.00747 0.00022 -2.13866 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.24508 0.00013 0.00242 0.00193 0.00430 -0.24078 D17 -2.32967 0.00029 0.00491 0.00170 0.00676 -2.32292 D18 1.84463 0.00018 0.00529 -0.00018 0.00512 1.84975 D19 0.94765 -0.00020 0.00155 -0.00414 -0.00260 0.94505 D20 -1.08239 -0.00008 -0.00184 0.00059 -0.00129 -1.08367 D21 3.10196 0.00000 0.00087 0.00089 0.00173 3.10369 D22 3.10949 -0.00043 -0.01064 -0.00462 -0.01514 3.09435 D23 1.07946 -0.00031 -0.01403 0.00010 -0.01383 1.06563 D24 -1.01938 -0.00024 -0.01132 0.00040 -0.01081 -1.03019 D25 -1.09810 0.00033 -0.00229 0.00127 -0.00103 -1.09913 D26 -3.12813 0.00045 -0.00567 0.00599 0.00028 -3.12785 D27 1.05622 0.00053 -0.00297 0.00629 0.00330 1.05951 D28 0.24507 -0.00013 -0.00242 -0.00192 -0.00430 0.24077 D29 2.32967 -0.00029 -0.00491 -0.00170 -0.00675 2.32291 D30 -1.84464 -0.00018 -0.00529 0.00018 -0.00512 -1.84976 D31 -0.94765 0.00020 -0.00155 0.00414 0.00260 -0.94505 D32 1.08239 0.00008 0.00184 -0.00058 0.00129 1.08367 D33 -3.10196 0.00000 -0.00087 -0.00088 -0.00173 -3.10369 D34 -3.10950 0.00043 0.01064 0.00462 0.01514 -3.09436 D35 -1.07946 0.00031 0.01403 -0.00010 0.01383 -1.06563 D36 1.01938 0.00024 0.01132 -0.00040 0.01081 1.03019 D37 1.09809 -0.00033 0.00229 -0.00127 0.00103 1.09913 D38 3.12813 -0.00045 0.00567 -0.00599 -0.00028 3.12785 D39 -1.05622 -0.00053 0.00297 -0.00629 -0.00329 -1.05951 D40 0.99750 -0.00044 0.00136 -0.00401 -0.00265 0.99485 D41 -1.01395 0.00042 -0.00130 0.00602 0.00472 -1.00924 D42 3.12371 -0.00002 -0.00091 0.00189 0.00096 3.12466 D43 -2.14606 -0.00042 0.00099 -0.00300 -0.00200 -2.14807 D44 2.12567 0.00044 -0.00166 0.00703 0.00537 2.13103 D45 -0.01986 -0.00001 -0.00127 0.00289 0.00161 -0.01825 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.13952 0.00002 -0.00038 0.00108 0.00070 3.14023 D48 -3.13952 -0.00002 0.00038 -0.00108 -0.00070 -3.14023 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.04684 0.00000 -0.00297 -0.00096 -0.00395 1.04289 D51 3.07912 0.00012 -0.00278 0.00178 -0.00102 3.07810 D52 -1.08016 0.00006 -0.00103 0.00017 -0.00090 -1.08106 D53 3.08769 -0.00032 -0.00106 -0.00673 -0.00776 3.07993 D54 -1.16322 -0.00021 -0.00087 -0.00399 -0.00483 -1.16805 D55 0.96069 -0.00027 0.00088 -0.00560 -0.00471 0.95598 D56 -1.03629 -0.00001 -0.00006 -0.00205 -0.00211 -1.03840 D57 0.99599 0.00011 0.00013 0.00069 0.00081 0.99680 D58 3.11990 0.00004 0.00188 -0.00092 0.00094 3.12083 D59 -0.99750 0.00044 -0.00136 0.00401 0.00265 -0.99485 D60 2.14607 0.00042 -0.00099 0.00300 0.00200 2.14807 D61 1.01395 -0.00042 0.00130 -0.00602 -0.00471 1.00924 D62 -2.12567 -0.00044 0.00166 -0.00703 -0.00537 -2.13103 D63 -3.12371 0.00003 0.00091 -0.00188 -0.00095 -3.12466 D64 0.01986 0.00001 0.00127 -0.00289 -0.00161 0.01825 D65 1.08016 -0.00006 0.00103 -0.00017 0.00090 1.08106 D66 -1.04684 0.00000 0.00297 0.00096 0.00395 -1.04289 D67 -3.07912 -0.00012 0.00278 -0.00178 0.00102 -3.07810 D68 -0.96069 0.00027 -0.00088 0.00560 0.00471 -0.95598 D69 -3.08769 0.00032 0.00106 0.00673 0.00776 -3.07993 D70 1.16321 0.00021 0.00087 0.00399 0.00483 1.16805 D71 -3.11990 -0.00004 -0.00188 0.00092 -0.00094 -3.12083 D72 1.03629 0.00001 0.00006 0.00205 0.00211 1.03840 D73 -0.99600 -0.00011 -0.00013 -0.00069 -0.00081 -0.99681 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.11432 -0.00015 -0.00325 -0.00143 -0.00468 2.10963 D76 -2.10612 0.00021 -0.00058 0.00320 0.00263 -2.10349 D77 -2.11431 0.00015 0.00325 0.00143 0.00468 -2.10963 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.06275 0.00036 0.00267 0.00463 0.00731 2.07006 D80 2.10613 -0.00021 0.00058 -0.00320 -0.00263 2.10349 D81 -2.06274 -0.00036 -0.00267 -0.00463 -0.00732 -2.07006 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005066 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029411 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.565586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.348788 1.740947 -0.054696 2 6 0 0.447909 2.516687 -1.101018 3 6 0 0.447909 0.965210 -1.101022 4 1 0 2.227847 1.740946 1.036872 5 1 0 0.348439 2.928283 -2.111894 6 1 0 0.348441 0.553619 -2.111901 7 1 0 3.412259 1.740946 -0.317102 8 8 0 1.741005 0.596917 -0.621403 9 8 0 1.741007 2.884978 -0.621402 10 6 0 -0.607309 1.071843 1.151602 11 6 0 -0.714713 0.446645 -0.221301 12 6 0 -0.714711 3.035248 -0.221292 13 6 0 -0.607308 2.410041 1.151607 14 1 0 -0.538413 0.460498 2.048027 15 1 0 -0.538411 3.021380 2.048035 16 6 0 -2.022550 0.962579 -0.889854 17 1 0 -2.090443 0.571513 -1.912784 18 1 0 -2.884000 0.569278 -0.343099 19 6 0 -2.022550 2.519321 -0.889847 20 1 0 -2.090444 2.910396 -1.912774 21 1 0 -2.883998 2.912617 -0.343087 22 1 0 -0.694918 4.127670 -0.187393 23 1 0 -0.694922 -0.645776 -0.187409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304322 0.000000 3 C 2.304323 1.551477 0.000000 4 H 1.098247 2.887997 2.887998 0.000000 5 H 3.105354 1.095982 2.210297 3.854435 0.000000 6 H 3.105353 2.210297 1.095982 3.854436 2.374664 7 H 1.095367 3.162858 3.162858 1.798910 3.744068 8 O 1.413988 2.363820 1.427505 2.072606 3.097753 9 O 1.413988 1.427505 2.363820 2.072606 2.040266 10 C 3.262110 2.876692 2.489813 2.915300 3.874304 11 C 3.329866 2.531929 1.547420 3.452082 3.295931 12 C 3.329864 1.547420 2.531929 3.452078 2.171660 13 C 3.262109 2.489814 2.876691 2.915297 3.439835 14 H 3.794327 3.888087 3.338273 3.211569 4.917460 15 H 3.794325 3.338274 3.888087 3.211564 4.254431 16 C 4.517957 2.926262 2.479469 4.731173 3.313452 17 H 4.952457 3.299378 2.693916 5.358700 3.397375 18 H 5.370107 3.932996 3.439888 5.422924 4.375180 19 C 4.517957 2.479469 2.926264 4.731172 2.698562 20 H 4.952458 2.693917 3.299382 5.358699 2.447064 21 H 5.370105 3.439887 3.932997 5.422920 3.684776 22 H 3.870168 2.176242 3.484526 3.967093 2.496162 23 H 3.870171 3.484526 2.176242 3.967100 4.191199 6 7 8 9 10 6 H 0.000000 7 H 3.744066 0.000000 8 O 2.040267 2.048046 0.000000 9 O 3.097750 2.048046 2.288061 0.000000 10 C 3.439835 4.331480 2.980551 3.456239 0.000000 11 C 2.171660 4.326233 2.492632 3.483692 1.512373 12 C 3.295933 4.326232 3.483689 2.492633 2.398194 13 C 3.874305 4.331479 3.456235 2.980555 1.338198 14 H 4.254430 4.779245 3.512864 4.266111 1.087228 15 H 4.917460 4.779244 4.266106 3.512868 2.146866 16 C 2.698564 5.520059 3.790794 4.234625 2.486441 17 H 2.447065 5.847521 4.043303 4.658304 3.440999 18 H 3.684777 6.404402 4.633453 5.179827 2.769480 19 C 3.313457 5.520059 4.234624 3.790794 2.874998 20 H 3.397383 5.847523 4.658307 4.043303 3.869156 21 H 4.375184 6.404400 5.179824 4.633454 3.287227 22 H 4.191201 4.752071 4.311415 2.768822 3.337463 23 H 2.496162 4.752073 2.768822 4.311418 2.179643 11 12 13 14 15 11 C 0.000000 12 C 2.588603 0.000000 13 C 2.398194 1.512373 0.000000 14 H 2.276208 3.436601 2.146866 0.000000 15 H 3.436601 2.276208 1.087228 2.560881 0.000000 16 C 1.556788 2.540350 2.874999 3.329548 3.882335 17 H 2.183881 3.289950 3.869155 4.255483 4.909046 18 H 2.176161 3.286588 3.287229 3.351282 4.151158 19 C 2.540350 1.556788 2.486440 3.882334 3.329547 20 H 3.289952 2.183881 3.440999 4.909046 4.255483 21 H 3.286586 2.176161 2.769478 4.151154 3.351280 22 H 3.681234 1.093126 2.179643 4.297644 2.499102 23 H 1.093126 3.681234 3.337463 2.499102 4.297644 16 17 18 19 20 16 C 0.000000 17 H 1.097236 0.000000 18 H 1.093491 1.758877 0.000000 19 C 1.556743 2.201128 2.200840 0.000000 20 H 2.201128 2.338883 2.928215 1.097236 0.000000 21 H 2.200840 2.928216 2.343339 1.093491 1.758877 22 H 3.503407 4.191743 4.180726 2.200643 2.531045 23 H 2.200643 2.531045 2.508518 3.503407 4.191745 21 22 23 21 H 0.000000 22 H 2.508518 0.000000 23 H 4.180724 4.773446 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 -2.333543 0.000000 0.292085 2 6 0 -0.438952 -0.775739 -0.765581 3 6 0 -0.438952 0.775738 -0.765583 4 1 0 -2.206080 0.000000 1.382910 5 1 0 -0.345526 -1.187334 -1.777034 6 1 0 -0.345529 1.187330 -1.777038 7 1 0 -3.398564 0.000001 0.036040 8 8 0 -1.729158 1.144031 -0.278244 9 8 0 -1.729160 -1.144031 -0.278245 10 6 0 0.629711 0.669103 1.480693 11 6 0 0.728907 1.294302 0.107173 12 6 0 0.728905 -1.294301 0.107179 13 6 0 0.629710 -0.669096 1.480696 14 1 0 0.566174 1.280446 2.377514 15 1 0 0.566172 -1.280435 2.377520 16 6 0 2.032725 0.778369 -0.569185 17 1 0 2.094502 1.169436 -1.592502 18 1 0 2.897427 1.171669 -0.027588 19 6 0 2.032724 -0.778374 -0.569181 20 1 0 2.094504 -1.169447 -1.592495 21 1 0 2.897425 -1.171670 -0.027579 22 1 0 0.709315 -2.386723 0.141195 23 1 0 0.709319 2.386723 0.141184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387967 1.1642226 1.0614587 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1335580931 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_PRODUCTENDOB3LYPXX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000138 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670303 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269918 -0.000000104 -0.000765272 2 6 0.001285268 0.001192379 0.000418017 3 6 0.001285238 -0.001192401 0.000418080 4 1 0.000104477 0.000000021 0.000759357 5 1 0.000100928 0.000153448 -0.000575653 6 1 0.000100926 -0.000153450 -0.000575635 7 1 0.000711124 0.000000001 -0.000119222 8 8 -0.001059112 0.001003845 -0.000147654 9 8 -0.001059193 -0.001003746 -0.000147595 10 6 -0.000160851 -0.001030016 -0.000226046 11 6 -0.000287388 0.000623973 0.000754621 12 6 -0.000287453 -0.000623994 0.000754620 13 6 -0.000160761 0.001030016 -0.000226042 14 1 0.000027294 0.000409674 -0.000182520 15 1 0.000027296 -0.000409682 -0.000182531 16 6 0.000020410 0.000312567 -0.000024965 17 1 -0.000016215 0.000056623 -0.000164577 18 1 -0.000461657 0.000083644 0.000175172 19 6 0.000020402 -0.000312543 -0.000024928 20 1 -0.000016219 -0.000056618 -0.000164592 21 1 -0.000461640 -0.000083652 0.000175135 22 1 0.000008607 0.000485961 0.000036116 23 1 0.000008602 -0.000485947 0.000036115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285268 RMS 0.000528781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845420 RMS 0.000256503 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5720D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02915 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08822 0.09071 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14940 0.16000 Eigenvalues --- 0.16846 0.18518 0.20518 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27656 0.28067 Eigenvalues --- 0.30092 0.32585 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33835 Eigenvalues --- 0.34083 0.35495 0.35902 0.36215 0.36487 Eigenvalues --- 0.37867 0.39061 0.51518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24267828D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07039 -0.07039 Iteration 1 RMS(Cart)= 0.00577422 RMS(Int)= 0.00002400 Iteration 2 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07539 0.00075 0.00051 0.00221 0.00272 2.07810 R2 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R3 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R4 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R5 2.93187 0.00063 0.00018 0.00268 0.00285 2.93472 R6 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R7 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R8 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R9 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R10 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R11 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R12 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R13 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R14 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R15 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R16 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R17 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R18 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R19 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R20 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R21 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R22 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R23 2.94182 -0.00027 0.00036 -0.00129 -0.00093 2.94089 R24 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R25 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 A1 1.92305 -0.00013 -0.00221 -0.00172 -0.00393 1.91913 A2 1.92945 0.00011 0.00038 0.00007 0.00046 1.92991 A3 1.92945 0.00011 0.00038 0.00007 0.00045 1.92991 A4 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A5 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A6 1.88517 -0.00064 0.00030 -0.00121 -0.00094 1.88423 A7 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A8 1.83174 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A9 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A10 1.87048 -0.00010 0.00105 -0.00091 0.00014 1.87062 A11 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A12 1.98572 0.00045 0.00001 0.00326 0.00328 1.98900 A13 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A14 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A15 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A16 1.87048 -0.00010 0.00105 -0.00091 0.00014 1.87062 A17 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A18 1.98572 0.00045 0.00001 0.00326 0.00328 1.98900 A19 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A20 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A21 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A22 2.11826 0.00021 0.00078 0.00184 0.00262 2.12088 A23 2.16795 -0.00028 -0.00090 -0.00194 -0.00285 2.16511 A24 1.90095 0.00010 -0.00009 0.00045 0.00035 1.90131 A25 1.85040 0.00011 -0.00048 0.00114 0.00066 1.85106 A26 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A27 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A28 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A29 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A30 1.90095 0.00010 -0.00009 0.00044 0.00035 1.90131 A31 1.85040 0.00011 -0.00048 0.00114 0.00066 1.85106 A32 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A33 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A34 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A35 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A36 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A37 2.16795 -0.00028 -0.00090 -0.00194 -0.00285 2.16511 A38 2.11826 0.00021 0.00078 0.00184 0.00262 2.12088 A39 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A40 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A41 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A42 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A43 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A44 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A45 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A46 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A47 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A48 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A49 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A50 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 D1 1.71025 0.00008 0.00129 0.01241 0.01370 1.72395 D2 -2.45963 0.00016 -0.00081 0.01125 0.01043 -2.44920 D3 -0.40281 0.00028 0.00042 0.01305 0.01346 -0.38935 D4 -1.71025 -0.00008 -0.00129 -0.01241 -0.01370 -1.72394 D5 2.45963 -0.00016 0.00081 -0.01125 -0.01044 2.44920 D6 0.40281 -0.00028 -0.00042 -0.01305 -0.01346 0.38935 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02406 -0.00024 0.00090 -0.00199 -0.00110 2.02296 D9 -2.12047 0.00005 0.00088 0.00089 0.00177 -2.11869 D10 -2.02405 0.00024 -0.00090 0.00199 0.00109 -2.02296 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13866 0.00029 -0.00002 0.00288 0.00287 2.14153 D13 2.12047 -0.00005 -0.00088 -0.00090 -0.00178 2.11870 D14 -2.13866 -0.00029 0.00002 -0.00289 -0.00287 -2.14153 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.24078 0.00007 0.00030 0.00737 0.00768 -0.23310 D17 -2.32292 0.00017 0.00048 0.00923 0.00972 -2.31320 D18 1.84975 -0.00005 0.00036 0.00748 0.00785 1.85760 D19 0.94505 -0.00005 -0.00018 0.00021 0.00003 0.94507 D20 -1.08367 0.00004 -0.00009 0.00011 0.00001 -1.08366 D21 3.10369 -0.00004 0.00012 -0.00015 -0.00003 3.10366 D22 3.09435 -0.00007 -0.00107 -0.00132 -0.00238 3.09197 D23 1.06563 0.00003 -0.00097 -0.00142 -0.00239 1.06324 D24 -1.03019 -0.00005 -0.00076 -0.00168 -0.00244 -1.03263 D25 -1.09913 0.00010 -0.00007 -0.00014 -0.00021 -1.09934 D26 -3.12785 0.00020 0.00002 -0.00025 -0.00022 -3.12807 D27 1.05951 0.00012 0.00023 -0.00050 -0.00026 1.05925 D28 0.24077 -0.00007 -0.00030 -0.00737 -0.00768 0.23309 D29 2.32291 -0.00017 -0.00048 -0.00923 -0.00971 2.31320 D30 -1.84976 0.00005 -0.00036 -0.00748 -0.00785 -1.85760 D31 -0.94505 0.00005 0.00018 -0.00021 -0.00003 -0.94508 D32 1.08367 -0.00004 0.00009 -0.00011 -0.00001 1.08366 D33 -3.10369 0.00004 -0.00012 0.00015 0.00003 -3.10366 D34 -3.09436 0.00007 0.00107 0.00132 0.00238 -3.09197 D35 -1.06563 -0.00003 0.00097 0.00142 0.00239 -1.06324 D36 1.03019 0.00005 0.00076 0.00168 0.00244 1.03263 D37 1.09913 -0.00010 0.00007 0.00014 0.00021 1.09933 D38 3.12785 -0.00020 -0.00002 0.00025 0.00022 3.12807 D39 -1.05951 -0.00012 -0.00023 0.00050 0.00026 -1.05925 D40 0.99485 0.00008 -0.00019 0.00083 0.00064 0.99548 D41 -1.00924 -0.00001 0.00033 -0.00042 -0.00009 -1.00933 D42 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D43 -2.14807 0.00007 -0.00014 0.00219 0.00205 -2.14602 D44 2.13103 -0.00002 0.00038 0.00094 0.00132 2.13236 D45 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14150 D48 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14150 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.04289 -0.00010 -0.00028 -0.00143 -0.00171 1.04118 D51 3.07810 0.00004 -0.00007 0.00062 0.00054 3.07864 D52 -1.08106 -0.00010 -0.00006 -0.00051 -0.00057 -1.08163 D53 3.07993 -0.00001 -0.00055 -0.00063 -0.00117 3.07876 D54 -1.16805 0.00013 -0.00034 0.00142 0.00108 -1.16697 D55 0.95598 -0.00001 -0.00033 0.00030 -0.00004 0.95594 D56 -1.03840 -0.00008 -0.00015 -0.00162 -0.00177 -1.04017 D57 0.99680 0.00006 0.00006 0.00043 0.00049 0.99729 D58 3.12083 -0.00008 0.00007 -0.00069 -0.00063 3.12020 D59 -0.99485 -0.00008 0.00019 -0.00083 -0.00064 -0.99548 D60 2.14807 -0.00007 0.00014 -0.00219 -0.00205 2.14602 D61 1.00924 0.00001 -0.00033 0.00042 0.00009 1.00933 D62 -2.13103 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D63 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D64 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D65 1.08106 0.00010 0.00006 0.00051 0.00057 1.08163 D66 -1.04289 0.00010 0.00028 0.00143 0.00171 -1.04118 D67 -3.07810 -0.00004 0.00007 -0.00062 -0.00054 -3.07864 D68 -0.95598 0.00001 0.00033 -0.00030 0.00004 -0.95594 D69 -3.07993 0.00001 0.00055 0.00063 0.00117 -3.07876 D70 1.16805 -0.00013 0.00034 -0.00142 -0.00108 1.16697 D71 -3.12083 0.00008 -0.00007 0.00069 0.00063 -3.12020 D72 1.03840 0.00008 0.00015 0.00162 0.00177 1.04017 D73 -0.99681 -0.00006 -0.00006 -0.00043 -0.00049 -0.99729 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.10963 0.00002 -0.00033 -0.00010 -0.00043 2.10920 D76 -2.10349 -0.00009 0.00019 -0.00133 -0.00114 -2.10463 D77 -2.10963 -0.00002 0.00033 0.00010 0.00043 -2.10920 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.07006 -0.00011 0.00051 -0.00123 -0.00072 2.06935 D80 2.10349 0.00009 -0.00019 0.00133 0.00114 2.10464 D81 -2.07006 0.00011 -0.00051 0.00123 0.00071 -2.06935 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000845 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045465 0.001800 NO RMS Displacement 0.005773 0.001200 NO Predicted change in Energy=-3.115054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357173 1.740946 -0.059833 2 6 0 0.449451 2.517442 -1.096961 3 6 0 0.449451 0.964456 -1.096965 4 1 0 2.251906 1.740945 1.034801 5 1 0 0.350797 2.927960 -2.109324 6 1 0 0.350799 0.553943 -2.109331 7 1 0 3.419074 1.740946 -0.333763 8 8 0 1.741446 0.597975 -0.617982 9 8 0 1.741447 2.883920 -0.617978 10 6 0 -0.613578 1.071625 1.152976 11 6 0 -0.717177 0.446515 -0.219186 12 6 0 -0.717175 3.035378 -0.219177 13 6 0 -0.613576 2.410259 1.152980 14 1 0 -0.545702 0.463090 2.050851 15 1 0 -0.545700 3.018788 2.050859 16 6 0 -2.024139 0.962825 -0.891177 17 1 0 -2.089220 0.572768 -1.914814 18 1 0 -2.888508 0.571263 -0.346799 19 6 0 -2.024139 2.519075 -0.891171 20 1 0 -2.089220 2.909140 -1.914805 21 1 0 -2.888507 2.910633 -0.346789 22 1 0 -0.697993 4.128451 -0.184766 23 1 0 -0.697996 -0.646558 -0.184782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306075 0.000000 3 C 2.306076 1.552987 0.000000 4 H 1.099685 2.897621 2.897621 0.000000 5 H 3.104023 1.096876 2.211324 3.861185 0.000000 6 H 3.104022 2.211324 1.096876 3.861185 2.374017 7 H 1.096663 3.162922 3.162922 1.798680 3.738441 8 O 1.413165 2.362843 1.425828 2.073317 3.096262 9 O 1.413164 1.425828 2.362843 2.073317 2.039598 10 C 3.277844 2.877957 2.490733 2.944987 3.875384 11 C 3.339547 2.533821 1.549122 3.473253 3.297084 12 C 3.339546 1.549122 2.533821 3.473250 2.173651 13 C 3.277842 2.490733 2.877956 2.944985 3.441027 14 H 3.809802 3.888369 3.339228 3.239117 4.917963 15 H 3.809800 3.339228 3.888368 3.239114 4.256652 16 C 4.526865 2.928794 2.482136 4.753886 3.314508 17 H 4.957419 3.300832 2.695764 5.376824 3.396829 18 H 5.382163 3.936029 3.443736 5.449847 4.376484 19 C 4.526864 2.482136 2.928795 4.753884 2.700260 20 H 4.957420 2.695765 3.300835 5.376824 2.447831 21 H 5.382162 3.443736 3.936030 5.449845 3.687807 22 H 3.879411 2.178090 3.487062 3.986156 2.499013 23 H 3.879414 3.487062 2.178090 3.986161 4.192972 6 7 8 9 10 6 H 0.000000 7 H 3.738440 0.000000 8 O 2.039598 2.049781 0.000000 9 O 3.096260 2.049780 2.285946 0.000000 10 C 3.441027 4.349789 2.984421 3.459311 0.000000 11 C 2.173651 4.335580 2.495356 3.484941 1.511398 12 C 3.297085 4.335579 3.484939 2.495357 2.397887 13 C 3.875384 4.349788 3.459308 2.984424 1.338634 14 H 4.256651 4.799870 3.517372 4.267800 1.086785 15 H 4.917963 4.799868 4.267796 3.517375 2.145285 16 C 2.700262 5.526731 3.793070 4.236141 2.485977 17 H 2.447832 5.848561 4.044305 4.658027 3.440598 18 H 3.687808 6.415132 4.637966 5.182510 2.770378 19 C 3.314511 5.526731 4.236140 3.793070 2.874601 20 H 3.396834 5.848562 4.658029 4.044305 3.868496 21 H 4.376487 6.415131 5.182508 4.637966 3.287331 22 H 4.192973 4.761578 4.313097 2.772616 3.337794 23 H 2.499012 4.761579 2.772616 4.313099 2.179192 11 12 13 14 15 11 C 0.000000 12 C 2.588863 0.000000 13 C 2.397887 1.511398 0.000000 14 H 2.276565 3.434982 2.145285 0.000000 15 H 3.434982 2.276565 1.086785 2.555699 0.000000 16 C 1.557657 2.540712 2.874601 3.330321 3.881797 17 H 2.184855 3.289702 3.868496 4.256874 4.908364 18 H 2.178652 3.286767 3.287333 3.353978 4.150650 19 C 2.540712 1.557657 2.485977 3.881796 3.330321 20 H 3.289703 2.184856 3.440598 4.908364 4.256873 21 H 3.286766 2.178652 2.770377 4.150648 3.353977 22 H 3.682147 1.093783 2.179192 4.296051 2.500513 23 H 1.093783 3.682147 3.337793 2.500513 4.296051 16 17 18 19 20 16 C 0.000000 17 H 1.097366 0.000000 18 H 1.093984 1.759981 0.000000 19 C 1.556251 2.200044 2.199419 0.000000 20 H 2.200044 2.336372 2.926290 1.097366 0.000000 21 H 2.199419 2.926290 2.339369 1.093984 1.759981 22 H 3.504122 4.191833 4.180693 2.201763 2.532838 23 H 2.201763 2.532838 2.511510 3.504122 4.191834 21 22 23 21 H 0.000000 22 H 2.511510 0.000000 23 H 4.180692 4.775009 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 -2.342204 0.000000 0.287971 2 6 0 -0.441611 -0.776494 -0.762166 3 6 0 -0.441611 0.776493 -0.762167 4 1 0 -2.229462 0.000000 1.381861 5 1 0 -0.349875 -1.187010 -1.775180 6 1 0 -0.349877 1.187007 -1.775183 7 1 0 -3.405952 0.000001 0.021301 8 8 0 -1.730304 1.142973 -0.274368 9 8 0 -1.730305 -1.142973 -0.274369 10 6 0 0.636762 0.669319 1.480460 11 6 0 0.730986 1.294432 0.107623 12 6 0 0.730984 -1.294431 0.107627 13 6 0 0.636761 -0.669314 1.480462 14 1 0 0.575021 1.277854 2.378778 15 1 0 0.575019 -1.277845 2.378783 16 6 0 2.033327 0.778124 -0.573280 17 1 0 2.091413 1.168182 -1.597338 18 1 0 2.901394 1.169684 -0.034819 19 6 0 2.033326 -0.778127 -0.573277 20 1 0 2.091414 -1.168190 -1.597332 21 1 0 2.901393 -1.169686 -0.034813 22 1 0 0.712037 -2.387504 0.142167 23 1 0 0.712040 2.387505 0.142159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401202 1.1612030 1.0588844 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8119173321 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_PRODUCTENDOB3LYPXX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000690 0.000000 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700996 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236534 -0.000000041 0.000267486 2 6 0.000250511 0.000267718 -0.000239619 3 6 0.000250491 -0.000267729 -0.000239613 4 1 -0.000110162 0.000000009 0.000057613 5 1 0.000015759 0.000036008 -0.000066657 6 1 0.000015752 -0.000036022 -0.000066643 7 1 -0.000063152 -0.000000005 -0.000272931 8 8 -0.000521159 -0.000199900 0.000155977 9 8 -0.000521204 0.000199945 0.000156013 10 6 0.000130983 -0.000139823 -0.000073747 11 6 -0.000091308 -0.000002573 0.000342727 12 6 -0.000091308 0.000002570 0.000342713 13 6 0.000130954 0.000139833 -0.000073737 14 1 -0.000003245 0.000024534 -0.000076615 15 1 -0.000003246 -0.000024535 -0.000076620 16 6 0.000250291 0.000136883 -0.000058903 17 1 -0.000038982 -0.000046477 -0.000024525 18 1 -0.000019208 -0.000070099 0.000044323 19 6 0.000250279 -0.000136876 -0.000058872 20 1 -0.000038971 0.000046481 -0.000024526 21 1 -0.000019209 0.000070096 0.000044312 22 1 -0.000005201 0.000089892 -0.000029074 23 1 -0.000005199 -0.000089889 -0.000029080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521204 RMS 0.000163674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389105 RMS 0.000088600 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-05 DEPred=-3.12D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2486D-01 Trust test= 9.85D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01053 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07811 0.08233 Eigenvalues --- 0.08376 0.08836 0.09662 0.10132 0.10201 Eigenvalues --- 0.11744 0.12148 0.12403 0.15061 0.16000 Eigenvalues --- 0.16866 0.18519 0.21746 0.23609 0.24235 Eigenvalues --- 0.25347 0.25538 0.27289 0.28069 0.28749 Eigenvalues --- 0.29837 0.32514 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33348 0.33381 0.33759 Eigenvalues --- 0.33925 0.34909 0.35921 0.36215 0.36249 Eigenvalues --- 0.37301 0.39088 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00424376D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98082 0.03824 -0.01905 Iteration 1 RMS(Cart)= 0.00124979 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07810 0.00007 0.00009 0.00042 0.00050 2.07861 R2 2.07239 0.00001 0.00005 0.00025 0.00029 2.07269 R3 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R4 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67065 R5 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93650 R6 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R7 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R8 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R9 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R10 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R11 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R12 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R13 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R14 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R15 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R16 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R17 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R18 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R19 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R20 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R21 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R22 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R23 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R24 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R25 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 A1 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92002 A2 1.92991 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A3 1.92991 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A4 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A5 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A6 1.88423 0.00010 0.00010 0.00054 0.00063 1.88486 A7 1.95439 -0.00002 -0.00011 0.00062 0.00050 1.95490 A8 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A9 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A10 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A11 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A12 1.98900 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A13 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A14 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A15 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A16 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A17 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A18 1.98900 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A19 1.89611 -0.00013 -0.00005 0.00092 0.00086 1.89697 A20 1.89611 -0.00013 -0.00005 0.00092 0.00086 1.89697 A21 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A22 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A23 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A24 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A25 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A26 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A27 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A28 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A29 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A30 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A31 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A32 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A33 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A34 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A35 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A36 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A37 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A38 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A39 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A40 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A41 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A42 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A43 1.93419 0.00003 0.00000 0.00021 0.00020 1.93440 A44 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A45 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A46 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A47 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A48 1.93419 0.00003 0.00000 0.00021 0.00020 1.93440 A49 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A50 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 D1 1.72395 0.00001 0.00009 0.00563 0.00571 1.72966 D2 -2.44920 0.00016 -0.00042 0.00674 0.00632 -2.44287 D3 -0.38935 0.00005 -0.00015 0.00551 0.00536 -0.38399 D4 -1.72394 -0.00001 -0.00009 -0.00563 -0.00571 -1.72966 D5 2.44920 -0.00016 0.00042 -0.00674 -0.00632 2.44287 D6 0.38935 -0.00005 0.00015 -0.00551 -0.00536 0.38399 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02296 0.00013 0.00026 0.00108 0.00134 2.02430 D9 -2.11869 -0.00011 0.00020 -0.00141 -0.00121 -2.11990 D10 -2.02296 -0.00013 -0.00026 -0.00108 -0.00134 -2.02430 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.14153 -0.00023 -0.00006 -0.00249 -0.00255 2.13898 D13 2.11870 0.00011 -0.00020 0.00141 0.00121 2.11990 D14 -2.14153 0.00023 0.00006 0.00249 0.00255 -2.13898 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.23310 0.00004 -0.00007 0.00327 0.00321 -0.22989 D17 -2.31320 -0.00002 -0.00006 0.00223 0.00218 -2.31103 D18 1.85760 -0.00004 -0.00005 0.00190 0.00184 1.85944 D19 0.94507 0.00001 -0.00005 0.00048 0.00043 0.94550 D20 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D21 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D22 3.09197 0.00004 -0.00024 0.00169 0.00145 3.09342 D23 1.06324 0.00004 -0.00022 0.00131 0.00109 1.06433 D24 -1.03263 0.00003 -0.00016 0.00142 0.00126 -1.03137 D25 -1.09934 0.00005 -0.00002 0.00182 0.00180 -1.09753 D26 -3.12807 0.00005 0.00001 0.00144 0.00145 -3.12662 D27 1.05925 0.00004 0.00007 0.00155 0.00162 1.06087 D28 0.23309 -0.00004 0.00007 -0.00327 -0.00320 0.22989 D29 2.31320 0.00002 0.00006 -0.00223 -0.00217 2.31102 D30 -1.85760 0.00004 0.00005 -0.00189 -0.00184 -1.85944 D31 -0.94508 -0.00001 0.00005 -0.00048 -0.00043 -0.94550 D32 1.08366 -0.00001 0.00002 -0.00010 -0.00007 1.08359 D33 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D34 -3.09197 -0.00004 0.00024 -0.00169 -0.00145 -3.09342 D35 -1.06324 -0.00004 0.00022 -0.00131 -0.00109 -1.06433 D36 1.03263 -0.00003 0.00016 -0.00142 -0.00126 1.03137 D37 1.09933 -0.00005 0.00002 -0.00182 -0.00180 1.09753 D38 3.12807 -0.00005 -0.00001 -0.00144 -0.00145 3.12662 D39 -1.05925 -0.00004 -0.00007 -0.00155 -0.00162 -1.06087 D40 0.99548 0.00003 -0.00006 0.00079 0.00073 0.99622 D41 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D42 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D43 -2.14602 0.00000 -0.00008 0.00077 0.00070 -2.14532 D44 2.13236 0.00006 0.00008 0.00090 0.00097 2.13333 D45 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.14150 -0.00004 -0.00001 -0.00002 -0.00004 -3.14153 D48 3.14150 0.00004 0.00001 0.00002 0.00004 3.14153 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.04118 0.00004 -0.00004 0.00034 0.00030 1.04148 D51 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D52 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D53 3.07876 -0.00003 -0.00013 -0.00030 -0.00042 3.07833 D54 -1.16697 -0.00008 -0.00011 -0.00064 -0.00075 -1.16772 D55 0.95594 -0.00009 -0.00009 -0.00084 -0.00093 0.95502 D56 -1.04017 0.00004 -0.00001 0.00050 0.00050 -1.03967 D57 0.99729 0.00000 0.00001 0.00016 0.00017 0.99746 D58 3.12020 -0.00002 0.00003 -0.00004 -0.00001 3.12020 D59 -0.99548 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D60 2.14602 0.00000 0.00008 -0.00077 -0.00070 2.14532 D61 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D62 -2.13236 -0.00006 -0.00008 -0.00090 -0.00097 -2.13333 D63 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D64 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D65 1.08163 0.00002 0.00001 0.00020 0.00021 1.08184 D66 -1.04118 -0.00004 0.00004 -0.00034 -0.00030 -1.04148 D67 -3.07864 0.00000 0.00003 0.00000 0.00003 -3.07861 D68 -0.95594 0.00009 0.00009 0.00084 0.00093 -0.95502 D69 -3.07876 0.00003 0.00013 0.00030 0.00042 -3.07833 D70 1.16697 0.00008 0.00011 0.00064 0.00075 1.16772 D71 -3.12020 0.00002 -0.00003 0.00004 0.00001 -3.12020 D72 1.04017 -0.00004 0.00001 -0.00050 -0.00050 1.03967 D73 -0.99729 0.00000 -0.00001 -0.00016 -0.00016 -0.99746 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.10920 0.00004 -0.00008 0.00057 0.00049 2.10969 D76 -2.10463 0.00005 0.00007 0.00030 0.00037 -2.10426 D77 -2.10920 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.06935 0.00001 0.00015 -0.00027 -0.00012 2.06923 D80 2.10464 -0.00005 -0.00007 -0.00030 -0.00037 2.10427 D81 -2.06935 -0.00001 -0.00015 0.00027 0.00012 -2.06923 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005763 0.001800 NO RMS Displacement 0.001250 0.001200 NO Predicted change in Energy=-4.998375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356329 1.740946 -0.058712 2 6 0 0.449245 2.517913 -1.097094 3 6 0 0.449245 0.963986 -1.097098 4 1 0 2.254317 1.740944 1.036499 5 1 0 0.351897 2.929015 -2.109551 6 1 0 0.351898 0.552889 -2.109558 7 1 0 3.417305 1.740946 -0.336813 8 8 0 1.739312 0.597644 -0.614971 9 8 0 1.739313 2.884251 -0.614967 10 6 0 -0.612651 1.071558 1.152309 11 6 0 -0.717606 0.446282 -0.219299 12 6 0 -0.717604 3.035612 -0.219291 13 6 0 -0.612650 2.410327 1.152314 14 1 0 -0.543888 0.463478 2.050259 15 1 0 -0.543887 3.018401 2.050267 16 6 0 -2.024141 0.962886 -0.891550 17 1 0 -2.089423 0.572598 -1.915155 18 1 0 -2.888589 0.571341 -0.347026 19 6 0 -2.024141 2.519013 -0.891544 20 1 0 -2.089423 2.909309 -1.915147 21 1 0 -2.888588 2.910555 -0.347017 22 1 0 -0.698677 4.128863 -0.184987 23 1 0 -0.698679 -0.646969 -0.185003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306271 0.000000 3 C 2.306271 1.553927 0.000000 4 H 1.099951 2.900721 2.900722 0.000000 5 H 3.104061 1.097065 2.212663 3.863721 0.000000 6 H 3.104061 2.212663 1.097065 3.863721 2.376126 7 H 1.096818 3.160868 3.160868 1.799591 3.735081 8 O 1.413250 2.363080 1.425106 2.073576 3.097415 9 O 1.413250 1.425106 2.363080 2.073576 2.039781 10 C 3.275591 2.877391 2.489785 2.946353 3.875595 11 C 3.339314 2.534505 1.549222 3.476421 3.298613 12 C 3.339313 1.549222 2.534505 3.476419 2.174461 13 C 3.275590 2.489785 2.877391 2.946352 3.440807 14 H 3.806697 3.887524 3.338065 3.238762 4.917858 15 H 3.806696 3.338065 3.887524 3.238760 4.256114 16 C 4.526314 2.928821 2.481912 4.756884 3.315833 17 H 4.957432 3.301259 2.695781 5.380090 3.398608 18 H 5.381475 3.936099 3.443532 5.452668 4.377885 19 C 4.526314 2.481912 2.928822 4.756883 2.701333 20 H 4.957432 2.695781 3.301260 5.380090 2.449128 21 H 5.381474 3.443532 3.936100 5.452667 3.688850 22 H 3.879582 2.178261 3.487996 3.989280 2.499457 23 H 3.879583 3.487996 2.178261 3.989283 4.194670 6 7 8 9 10 6 H 0.000000 7 H 3.735080 0.000000 8 O 2.039781 2.049433 0.000000 9 O 3.097413 2.049432 2.286607 0.000000 10 C 3.440807 4.348116 2.979867 3.455554 0.000000 11 C 2.174461 4.334450 2.493173 3.483776 1.511058 12 C 3.298614 4.334449 3.483775 2.493173 2.397876 13 C 3.875595 4.348116 3.455552 2.979868 1.338769 14 H 4.256114 4.798030 3.512044 4.263400 1.086648 15 H 4.917858 4.798029 4.263397 3.512046 2.145053 16 C 2.701334 5.524712 3.791237 4.234587 2.486257 17 H 2.449128 5.846388 4.043552 4.657623 3.440807 18 H 3.688850 6.413453 4.635726 5.180620 2.770941 19 C 3.315835 5.524712 4.234587 3.791237 2.874851 20 H 3.398611 5.846389 4.657624 4.043552 3.868782 21 H 4.377886 6.413453 5.180619 4.635726 3.287823 22 H 4.194671 4.760935 4.312561 2.770873 3.338095 23 H 2.499457 4.760936 2.770873 4.312562 2.179252 11 12 13 14 15 11 C 0.000000 12 C 2.589330 0.000000 13 C 2.397876 1.511058 0.000000 14 H 2.276262 3.434662 2.145053 0.000000 15 H 3.434662 2.276262 1.086648 2.554923 0.000000 16 C 1.557509 2.540701 2.874851 3.330885 3.882085 17 H 2.184895 3.290027 3.868782 4.257358 4.908687 18 H 2.178330 3.286658 3.287824 3.355031 4.151234 19 C 2.540701 1.557509 2.486257 3.882084 3.330885 20 H 3.290028 2.184895 3.440807 4.908687 4.257357 21 H 3.286658 2.178330 2.770941 4.151233 3.355030 22 H 3.682789 1.093953 2.179252 4.295967 2.500690 23 H 1.093953 3.682789 3.338095 2.500690 4.295967 16 17 18 19 20 16 C 0.000000 17 H 1.097431 0.000000 18 H 1.094113 1.760028 0.000000 19 C 1.556127 2.200131 2.199364 0.000000 20 H 2.200131 2.336711 2.926391 1.097431 0.000000 21 H 2.199364 2.926392 2.339215 1.094113 1.760028 22 H 3.504211 4.192216 4.180662 2.201747 2.532773 23 H 2.201747 2.532773 2.511222 3.504211 4.192217 21 22 23 21 H 0.000000 22 H 2.511222 0.000000 23 H 4.180661 4.775832 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 -2.342070 0.000000 0.285945 2 6 0 -0.440904 -0.776964 -0.763236 3 6 0 -0.440903 0.776963 -0.763237 4 1 0 -2.233849 0.000000 1.380559 5 1 0 -0.349298 -1.188064 -1.776229 6 1 0 -0.349299 1.188062 -1.776231 7 1 0 -3.404606 0.000000 0.013863 8 8 0 -1.728216 1.143303 -0.273802 9 8 0 -1.728217 -1.143303 -0.273803 10 6 0 0.633729 0.669386 1.480114 11 6 0 0.730905 1.294665 0.107933 12 6 0 0.730904 -1.294665 0.107936 13 6 0 0.633729 -0.669383 1.480115 14 1 0 0.570059 1.277464 2.378440 15 1 0 0.570057 -1.277459 2.378443 16 6 0 2.033608 0.778063 -0.571715 17 1 0 2.093085 1.168353 -1.595674 18 1 0 2.901129 1.169607 -0.032101 19 6 0 2.033608 -0.778065 -0.571713 20 1 0 2.093085 -1.168358 -1.595670 21 1 0 2.901128 -1.169608 -0.032097 22 1 0 0.712171 -2.387916 0.142344 23 1 0 0.712173 2.387916 0.142339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400975 1.1621975 1.0594353 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9015528898 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_PRODUCTENDOB3LYPXX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000430 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707269 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412919 -0.000000017 0.000182290 2 6 -0.000019796 -0.000047942 -0.000167199 3 6 -0.000019800 0.000047940 -0.000167192 4 1 -0.000073018 0.000000006 -0.000133183 5 1 0.000001165 -0.000042426 0.000021600 6 1 0.000001163 0.000042416 0.000021610 7 1 -0.000081042 -0.000000005 -0.000077830 8 8 -0.000131281 -0.000128588 0.000146683 9 8 -0.000131310 0.000128608 0.000146714 10 6 0.000024659 0.000093183 0.000003191 11 6 -0.000076817 -0.000025903 0.000001920 12 6 -0.000076818 0.000025909 0.000001916 13 6 0.000024670 -0.000093178 0.000003191 14 1 0.000011789 -0.000043634 -0.000011549 15 1 0.000011790 0.000043632 -0.000011551 16 6 0.000059547 0.000033973 0.000039021 17 1 -0.000010015 -0.000025442 0.000013943 18 1 0.000006978 -0.000023190 -0.000016008 19 6 0.000059543 -0.000033971 0.000039031 20 1 -0.000010009 0.000025443 0.000013943 21 1 0.000006974 0.000023190 -0.000016013 22 1 0.000004353 -0.000022049 -0.000017263 23 1 0.000004354 0.000022047 -0.000017264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412919 RMS 0.000082495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132238 RMS 0.000032230 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.27D-06 DEPred=-5.00D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4110D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00729 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05467 0.06536 0.06683 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10340 Eigenvalues --- 0.11747 0.12151 0.12550 0.15288 0.16000 Eigenvalues --- 0.16853 0.18523 0.21837 0.23932 0.24232 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28821 Eigenvalues --- 0.29994 0.32706 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33198 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35550 0.35933 0.36215 0.37137 Eigenvalues --- 0.39099 0.39457 0.52142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.33775802D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39874 -0.35946 -0.06189 0.02261 Iteration 1 RMS(Cart)= 0.00120282 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R2 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R3 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R4 2.67065 0.00013 0.00034 0.00009 0.00043 2.67108 R5 2.93650 -0.00006 0.00076 -0.00055 0.00022 2.93671 R6 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R7 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R8 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R9 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R10 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R11 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R12 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R13 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R14 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R15 2.94327 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R16 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R17 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R18 2.94327 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R19 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R20 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R21 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R22 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R23 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R24 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R25 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 A1 1.92002 0.00009 0.00091 0.00018 0.00109 1.92111 A2 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A3 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A4 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A5 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A6 1.88486 -0.00005 0.00012 0.00010 0.00020 1.88506 A7 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A8 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A9 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A10 1.87153 0.00003 0.00003 0.00059 0.00063 1.87215 A11 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A12 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A13 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A14 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A15 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A16 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A17 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A18 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A19 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A20 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A21 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A22 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A23 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A24 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A25 1.85086 0.00002 0.00010 0.00016 0.00027 1.85113 A26 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A27 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A28 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A29 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A30 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A31 1.85086 0.00002 0.00010 0.00016 0.00027 1.85113 A32 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A33 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A34 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A35 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A36 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A37 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A38 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A39 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A40 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A41 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A42 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A43 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A44 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A45 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A46 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A47 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A48 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A49 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A50 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 D1 1.72966 -0.00003 0.00240 0.00256 0.00496 1.73462 D2 -2.44287 0.00007 0.00319 0.00272 0.00591 -2.43696 D3 -0.38399 0.00007 0.00253 0.00361 0.00615 -0.37784 D4 -1.72966 0.00003 -0.00240 -0.00256 -0.00496 -1.73462 D5 2.44287 -0.00007 -0.00319 -0.00272 -0.00591 2.43697 D6 0.38399 -0.00007 -0.00253 -0.00361 -0.00615 0.37784 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02430 0.00004 0.00020 0.00061 0.00081 2.02511 D9 -2.11990 -0.00002 -0.00069 0.00017 -0.00053 -2.12043 D10 -2.02430 -0.00004 -0.00020 -0.00061 -0.00081 -2.02511 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13898 -0.00006 -0.00090 -0.00044 -0.00134 2.13764 D13 2.11990 0.00002 0.00069 -0.00017 0.00053 2.12043 D14 -2.13898 0.00006 0.00090 0.00044 0.00134 -2.13764 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22989 0.00003 0.00148 0.00210 0.00358 -0.22631 D17 -2.31103 0.00003 0.00110 0.00218 0.00327 -2.30775 D18 1.85944 0.00002 0.00093 0.00202 0.00295 1.86239 D19 0.94550 0.00002 0.00023 0.00023 0.00046 0.94596 D20 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D21 3.10390 0.00001 0.00006 0.00012 0.00018 3.10408 D22 3.09342 0.00001 0.00083 -0.00018 0.00065 3.09407 D23 1.06433 0.00000 0.00065 -0.00029 0.00037 1.06470 D24 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03100 D25 -1.09753 0.00002 0.00073 0.00029 0.00102 -1.09651 D26 -3.12662 0.00001 0.00056 0.00018 0.00074 -3.12588 D27 1.06087 0.00000 0.00056 0.00017 0.00074 1.06160 D28 0.22989 -0.00003 -0.00148 -0.00210 -0.00358 0.22630 D29 2.31102 -0.00003 -0.00110 -0.00218 -0.00327 2.30775 D30 -1.85944 -0.00002 -0.00093 -0.00202 -0.00295 -1.86239 D31 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D32 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D33 -3.10390 -0.00001 -0.00005 -0.00012 -0.00018 -3.10408 D34 -3.09342 -0.00001 -0.00083 0.00018 -0.00065 -3.09407 D35 -1.06433 0.00000 -0.00065 0.00029 -0.00037 -1.06470 D36 1.03137 0.00000 -0.00065 0.00029 -0.00036 1.03100 D37 1.09753 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D38 3.12662 -0.00001 -0.00056 -0.00018 -0.00074 3.12588 D39 -1.06087 0.00000 -0.00056 -0.00017 -0.00073 -1.06160 D40 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D41 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D42 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D43 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D44 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D45 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D48 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.04148 0.00002 0.00014 0.00021 0.00036 1.04183 D51 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D52 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D53 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D54 -1.16772 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D55 0.95502 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D56 -1.03967 0.00002 0.00018 0.00028 0.00045 -1.03922 D57 0.99746 -0.00001 0.00007 -0.00006 0.00001 0.99747 D58 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D59 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D60 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D61 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D62 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D63 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D64 0.01604 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D65 1.08184 -0.00001 0.00008 -0.00017 -0.00009 1.08175 D66 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D67 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D68 -0.95502 0.00001 0.00026 0.00004 0.00030 -0.95472 D69 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D70 1.16772 0.00002 0.00015 0.00032 0.00047 1.16820 D71 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D72 1.03967 -0.00002 -0.00018 -0.00028 -0.00045 1.03922 D73 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.10969 0.00000 0.00028 -0.00021 0.00007 2.10976 D76 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D77 -2.10969 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06913 D80 2.10427 0.00000 -0.00004 0.00007 0.00003 2.10429 D81 -2.06923 0.00000 0.00024 -0.00014 0.00010 -2.06913 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008164 0.001800 NO RMS Displacement 0.001202 0.001200 NO Predicted change in Energy=-1.506740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357454 1.740946 -0.058443 2 6 0 0.449127 2.517970 -1.096598 3 6 0 0.449127 0.963928 -1.096603 4 1 0 2.258637 1.740943 1.036935 5 1 0 0.352878 2.929008 -2.109204 6 1 0 0.352877 0.552897 -2.109211 7 1 0 3.417295 1.740946 -0.340780 8 8 0 1.738078 0.597376 -0.612101 9 8 0 1.738079 2.884519 -0.612095 10 6 0 -0.612975 1.071544 1.152100 11 6 0 -0.718324 0.446304 -0.219377 12 6 0 -0.718323 3.035589 -0.219369 13 6 0 -0.612974 2.410341 1.152105 14 1 0 -0.543421 0.463335 2.049871 15 1 0 -0.543420 3.018544 2.049880 16 6 0 -2.024504 0.962937 -0.891860 17 1 0 -2.089595 0.572401 -1.915402 18 1 0 -2.889085 0.571219 -0.347588 19 6 0 -2.024504 2.518962 -0.891855 20 1 0 -2.089595 2.909505 -1.915394 21 1 0 -2.889084 2.910678 -0.347580 22 1 0 -0.699416 4.128880 -0.185275 23 1 0 -0.699418 -0.646986 -0.185291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307216 0.000000 3 C 2.307216 1.554042 0.000000 4 H 1.099826 2.903457 2.903457 0.000000 5 H 3.104100 1.097081 2.212727 3.865438 0.000000 6 H 3.104100 2.212727 1.097081 3.865438 2.376111 7 H 1.096803 3.159912 3.159912 1.800163 3.732220 8 O 1.413477 2.363221 1.424955 2.073173 3.097839 9 O 1.413477 1.424955 2.363221 2.073173 2.040122 10 C 3.276730 2.876953 2.489239 2.950850 3.875455 11 C 3.341019 2.534612 1.549323 3.480906 3.298899 12 C 3.341018 1.549323 2.534612 3.480905 2.174927 13 C 3.276730 2.489239 2.876952 2.950849 3.440642 14 H 3.806882 3.886766 3.337072 3.241890 4.917398 15 H 3.806882 3.337072 3.886766 3.241889 4.255507 16 C 4.527851 2.928976 2.482090 4.761391 3.316520 17 H 4.958834 3.301634 2.696078 5.384134 3.399533 18 H 5.383125 3.936308 3.443676 5.457491 4.378674 19 C 4.527851 2.482090 2.928976 4.761391 2.702225 20 H 4.958834 2.696078 3.301635 5.384134 2.450227 21 H 5.383125 3.443676 3.936308 5.457490 3.689711 22 H 3.881078 2.178231 3.488064 3.993259 2.499703 23 H 3.881079 3.488064 2.178231 3.993261 4.194819 6 7 8 9 10 6 H 0.000000 7 H 3.732219 0.000000 8 O 2.040122 2.049668 0.000000 9 O 3.097839 2.049668 2.287144 0.000000 10 C 3.440642 4.349697 2.977363 3.453508 0.000000 11 C 2.174927 4.335225 2.492181 3.483251 1.510951 12 C 3.298900 4.335225 3.483250 2.492181 2.397811 13 C 3.875455 4.349697 3.453507 2.977364 1.338797 14 H 4.255507 4.799456 3.508461 4.260685 1.086623 15 H 4.917398 4.799455 4.260684 3.508462 2.145147 16 C 2.702225 5.524687 3.790636 4.234121 2.486360 17 H 2.450227 5.845576 4.043550 4.657852 3.440802 18 H 3.689712 6.413948 4.634791 5.179958 2.771294 19 C 3.316521 5.524687 4.234121 3.790637 2.874924 20 H 3.399535 5.845577 4.657853 4.043550 3.868853 21 H 4.378674 6.413948 5.179958 4.634791 3.288180 22 H 4.194819 4.761692 4.312201 2.769835 3.338165 23 H 2.499703 4.761693 2.769835 4.312202 2.179320 11 12 13 14 15 11 C 0.000000 12 C 2.589285 0.000000 13 C 2.397811 1.510951 0.000000 14 H 2.276042 3.434609 2.145147 0.000000 15 H 3.434609 2.276042 1.086623 2.555210 0.000000 16 C 1.557321 2.540520 2.874924 3.331215 3.882392 17 H 2.184670 3.290017 3.868853 4.257457 4.908944 18 H 2.178129 3.286605 3.288180 3.355829 4.152036 19 C 2.540520 1.557321 2.486360 3.882392 3.331215 20 H 3.290017 2.184670 3.440802 4.908944 4.257457 21 H 3.286605 2.178129 2.771293 4.152035 3.355829 22 H 3.682782 1.093985 2.179320 4.296095 2.500619 23 H 1.093985 3.682782 3.338165 2.500619 4.296095 16 17 18 19 20 16 C 0.000000 17 H 1.097448 0.000000 18 H 1.094155 1.759893 0.000000 19 C 1.556025 2.200224 2.199416 0.000000 20 H 2.200224 2.337104 2.926565 1.097448 0.000000 21 H 2.199416 2.926565 2.339459 1.094155 1.759893 22 H 3.504043 4.192192 4.180664 2.201579 2.532347 23 H 2.201579 2.532347 2.510977 3.504043 4.192193 21 22 23 21 H 0.000000 22 H 2.510977 0.000000 23 H 4.180664 4.775866 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 -2.343748 0.000000 0.283881 2 6 0 -0.440513 -0.777021 -0.763581 3 6 0 -0.440513 0.777021 -0.763581 4 1 0 -2.239585 0.000000 1.378763 5 1 0 -0.349207 -1.188056 -1.776645 6 1 0 -0.349208 1.188055 -1.776646 7 1 0 -3.404955 0.000000 0.006722 8 8 0 -1.727083 1.143572 -0.272791 9 8 0 -1.727083 -1.143572 -0.272791 10 6 0 0.632555 0.669399 1.479910 11 6 0 0.731207 1.294643 0.107936 12 6 0 0.731207 -1.294643 0.107937 13 6 0 0.632555 -0.669398 1.479910 14 1 0 0.567385 1.277606 2.378011 15 1 0 0.567385 -1.277604 2.378012 16 6 0 2.034089 0.778012 -0.570918 17 1 0 2.094182 1.168551 -1.594763 18 1 0 2.901316 1.169729 -0.030872 19 6 0 2.034089 -0.778013 -0.570917 20 1 0 2.094182 -1.168553 -1.594762 21 1 0 2.901316 -1.169730 -0.030870 22 1 0 0.712467 -2.387933 0.142120 23 1 0 0.712467 2.387933 0.142117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404758 1.1623321 1.0593505 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9093337249 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_PRODUCTENDOB3LYPXX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000237 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709200 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024497 -0.000000003 -0.000003572 2 6 -0.000043730 -0.000164966 -0.000032668 3 6 -0.000043727 0.000164962 -0.000032657 4 1 0.000027552 0.000000004 -0.000056224 5 1 -0.000001658 -0.000025188 0.000025600 6 1 -0.000001660 0.000025184 0.000025604 7 1 -0.000043966 -0.000000002 -0.000007437 8 8 0.000064231 -0.000090996 0.000070528 9 8 0.000064225 0.000091001 0.000070548 10 6 0.000013823 0.000120230 0.000036171 11 6 -0.000011624 -0.000040335 -0.000100539 12 6 -0.000011624 0.000040341 -0.000100542 13 6 0.000013825 -0.000120235 0.000036170 14 1 0.000004273 -0.000033252 0.000014015 15 1 0.000004274 0.000033253 0.000014017 16 6 -0.000019778 -0.000026174 0.000028279 17 1 -0.000002794 0.000002510 0.000007379 18 1 0.000014646 0.000007308 -0.000019046 19 6 -0.000019776 0.000026175 0.000028279 20 1 -0.000002792 -0.000002509 0.000007379 21 1 0.000014644 -0.000007307 -0.000019046 22 1 0.000003067 -0.000042754 0.000003880 23 1 0.000003068 0.000042754 0.000003881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164966 RMS 0.000049841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110206 RMS 0.000021042 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.93D-06 DEPred=-1.51D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1134D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06888 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09269 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12699 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21797 0.24125 0.24231 Eigenvalues --- 0.25538 0.25942 0.27386 0.28070 0.28667 Eigenvalues --- 0.30316 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34231 0.35729 0.35945 0.36215 0.37021 Eigenvalues --- 0.39111 0.39615 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53716031D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34796 -0.40178 0.04205 0.01167 0.00010 Iteration 1 RMS(Cart)= 0.00072556 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R2 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R3 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R4 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R5 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R6 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R7 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R10 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R12 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R13 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R14 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R15 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R16 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R17 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R18 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R19 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R20 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R21 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R22 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R23 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R24 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R25 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 A1 1.92111 0.00000 0.00038 -0.00026 0.00012 1.92123 A2 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A3 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A4 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A5 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A6 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A7 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A8 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A9 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A10 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A11 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A12 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A13 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A14 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A15 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A16 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A17 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A18 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A19 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A20 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A21 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A22 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A23 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A24 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A25 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A26 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A27 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A28 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A29 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A30 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A31 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A32 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A33 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A34 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A35 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A36 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A37 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A38 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A39 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A40 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A41 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A44 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A45 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A46 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A47 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A48 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A49 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A50 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 D1 1.73462 0.00003 0.00126 0.00187 0.00313 1.73775 D2 -2.43696 0.00001 0.00159 0.00148 0.00307 -2.43389 D3 -0.37784 0.00001 0.00169 0.00129 0.00298 -0.37487 D4 -1.73462 -0.00003 -0.00126 -0.00187 -0.00313 -1.73775 D5 2.43697 -0.00001 -0.00159 -0.00148 -0.00307 2.43389 D6 0.37784 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D9 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D10 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13764 -0.00001 -0.00036 0.00003 -0.00034 2.13731 D13 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D14 -2.13764 0.00001 0.00036 -0.00003 0.00034 -2.13731 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22631 0.00001 0.00098 0.00081 0.00179 -0.22452 D17 -2.30775 0.00001 0.00091 0.00082 0.00173 -2.30602 D18 1.86239 0.00002 0.00083 0.00092 0.00176 1.86415 D19 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D20 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D21 3.10408 0.00000 0.00005 -0.00006 -0.00002 3.10406 D22 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D23 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D24 -1.03100 -0.00001 0.00009 -0.00017 -0.00008 -1.03108 D25 -1.09651 0.00000 0.00026 -0.00006 0.00021 -1.09630 D26 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D27 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D28 0.22630 -0.00001 -0.00098 -0.00081 -0.00179 0.22452 D29 2.30775 -0.00001 -0.00091 -0.00082 -0.00173 2.30602 D30 -1.86239 -0.00002 -0.00083 -0.00092 -0.00175 -1.86415 D31 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D32 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D33 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D34 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D35 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D36 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D37 1.09651 0.00000 -0.00026 0.00006 -0.00021 1.09630 D38 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D39 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D40 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D41 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D42 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D43 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D44 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D45 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D48 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D51 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D52 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D53 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D54 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D55 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D56 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D57 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D58 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D59 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D60 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D61 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D62 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D63 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D64 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D65 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D66 -1.04184 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D67 -3.07852 -0.00001 0.00003 -0.00011 -0.00008 -3.07860 D68 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D69 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07828 D70 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D71 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D72 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D73 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D76 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D77 -2.10976 0.00001 0.00000 0.00002 0.00001 -2.10975 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.06913 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D80 2.10429 0.00001 0.00002 0.00009 0.00011 2.10440 D81 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.111744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357999 1.740946 -0.058506 2 6 0 0.449137 2.517853 -1.096138 3 6 0 0.449136 0.964046 -1.096143 4 1 0 2.261604 1.740942 1.037005 5 1 0 0.353402 2.928759 -2.108820 6 1 0 0.353402 0.553146 -2.108828 7 1 0 3.417138 1.740946 -0.343290 8 8 0 1.737635 0.597123 -0.610679 9 8 0 1.737635 2.884772 -0.610671 10 6 0 -0.613295 1.071568 1.152147 11 6 0 -0.718682 0.446391 -0.219433 12 6 0 -0.718681 3.035503 -0.219425 13 6 0 -0.613295 2.410317 1.152152 14 1 0 -0.543531 0.463176 2.049811 15 1 0 -0.543530 3.018703 2.049819 16 6 0 -2.024746 0.962960 -0.892070 17 1 0 -2.089692 0.572423 -1.915622 18 1 0 -2.889428 0.571211 -0.348017 19 6 0 -2.024746 2.518939 -0.892065 20 1 0 -2.089692 2.909483 -1.915614 21 1 0 -2.889428 2.910685 -0.348010 22 1 0 -0.699713 4.128751 -0.185361 23 1 0 -0.699714 -0.646857 -0.185377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307384 0.000000 3 C 2.307384 1.553808 0.000000 4 H 1.099744 2.904983 2.904984 0.000000 5 H 3.103723 1.097056 2.212415 3.866311 0.000000 6 H 3.103723 2.212415 1.097056 3.866311 2.375613 7 H 1.096758 3.159019 3.159019 1.800132 3.730211 8 O 1.413533 2.363282 1.424969 2.073096 3.097911 9 O 1.413533 1.424969 2.363282 2.073096 2.040217 10 C 3.277550 2.876680 2.489002 2.954042 3.875251 11 C 3.341816 2.534436 1.549318 3.483763 3.298681 12 C 3.341816 1.549318 2.534436 3.483763 2.174988 13 C 3.277550 2.489002 2.876680 2.954041 3.440526 14 H 3.807436 3.886397 3.336658 3.244571 4.917093 15 H 3.807436 3.336658 3.886397 3.244571 4.255215 16 C 4.528636 2.929067 2.482285 4.764387 3.316691 17 H 4.959464 3.301803 2.696398 5.386763 3.399758 18 H 5.384012 3.936384 3.443839 5.460741 4.378859 19 C 4.528636 2.482285 2.929067 4.764387 2.702597 20 H 4.959464 2.696398 3.301803 5.386763 2.450798 21 H 5.384012 3.443839 3.936384 5.460741 3.690085 22 H 3.881663 2.178155 3.487798 3.995648 2.499745 23 H 3.881663 3.487798 2.178155 3.995649 4.194487 6 7 8 9 10 6 H 0.000000 7 H 3.730211 0.000000 8 O 2.040217 2.049527 0.000000 9 O 3.097911 2.049527 2.287649 0.000000 10 C 3.440526 4.350723 2.976495 3.452841 0.000000 11 C 2.174988 4.335461 2.491844 3.483140 1.511021 12 C 3.298682 4.335461 3.483140 2.491844 2.397781 13 C 3.875251 4.350723 3.452841 2.976496 1.338749 14 H 4.255215 4.800680 3.507116 4.259814 1.086650 15 H 4.917093 4.800680 4.259814 3.507116 2.145231 16 C 2.702598 5.524539 3.790584 4.234155 2.486527 17 H 2.450798 5.844900 4.043751 4.658143 3.440945 18 H 3.690085 6.414132 4.634585 5.179891 2.771576 19 C 3.316691 5.524539 4.234154 3.790584 2.875045 20 H 3.399759 5.844900 4.658143 4.043751 3.868958 21 H 4.378860 6.414132 5.179891 4.634585 3.288404 22 H 4.194487 4.761829 4.312071 2.769303 3.338078 23 H 2.499745 4.761829 2.769303 4.312071 2.179317 11 12 13 14 15 11 C 0.000000 12 C 2.589111 0.000000 13 C 2.397781 1.511021 0.000000 14 H 2.276055 3.434672 2.145231 0.000000 15 H 3.434672 2.276055 1.086650 2.555527 0.000000 16 C 1.557269 2.540412 2.875045 3.331433 3.882627 17 H 2.184630 3.289911 3.868958 4.257605 4.909137 18 H 2.178130 3.286550 3.288404 3.356261 4.152478 19 C 2.540412 1.557269 2.486527 3.882627 3.331433 20 H 3.289911 2.184630 3.440945 4.909137 4.257605 21 H 3.286550 2.178130 2.771576 4.152478 3.356261 22 H 3.682566 1.093943 2.179317 4.296141 2.500526 23 H 1.093943 3.682566 3.338078 2.500526 4.296141 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 C 1.555979 2.200184 2.199388 0.000000 20 H 2.200184 2.337060 2.926509 1.097449 0.000000 21 H 2.199388 2.926509 2.339474 1.094137 1.759819 22 H 3.503910 4.192053 4.180598 2.201508 2.532278 23 H 2.201508 2.532278 2.510974 3.503910 4.192053 21 22 23 21 H 0.000000 22 H 2.510974 0.000000 23 H 4.180598 4.775608 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 -2.344544 0.000000 0.282762 2 6 0 -0.440417 -0.776904 -0.763537 3 6 0 -0.440417 0.776904 -0.763537 4 1 0 -2.243170 0.000000 1.377824 5 1 0 -0.349286 -1.187807 -1.776645 6 1 0 -0.349286 1.187806 -1.776645 7 1 0 -3.404966 0.000000 0.002795 8 8 0 -1.726696 1.143825 -0.272220 9 8 0 -1.726696 -1.143825 -0.272221 10 6 0 0.632222 0.669375 1.479901 11 6 0 0.731374 1.294556 0.107858 12 6 0 0.731374 -1.294556 0.107858 13 6 0 0.632222 -0.669374 1.479901 14 1 0 0.566538 1.277764 2.377874 15 1 0 0.566538 -1.277763 2.377875 16 6 0 2.034368 0.777990 -0.570710 17 1 0 2.094661 1.168530 -1.594545 18 1 0 2.901513 1.169737 -0.030591 19 6 0 2.034368 -0.777990 -0.570710 20 1 0 2.094661 -1.168530 -1.594544 21 1 0 2.901513 -1.169737 -0.030591 22 1 0 0.712561 -2.387804 0.142004 23 1 0 0.712561 2.387804 0.142003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406861 1.1622975 1.0592410 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066104657 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_PRODUCTENDOB3LYPXX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004420 0.000000003 -0.000061558 2 6 -0.000055738 -0.000082373 -0.000014512 3 6 -0.000055733 0.000082372 -0.000014507 4 1 0.000010290 -0.000000001 -0.000002764 5 1 -0.000008487 -0.000007021 0.000005089 6 1 -0.000008487 0.000007019 0.000005090 7 1 0.000015837 -0.000000002 0.000024753 8 8 0.000045116 0.000011826 0.000043945 9 8 0.000045115 -0.000011825 0.000043952 10 6 0.000001417 0.000043772 0.000021319 11 6 0.000002111 -0.000024195 -0.000058765 12 6 0.000002110 0.000024198 -0.000058765 13 6 0.000001423 -0.000043773 0.000021318 14 1 0.000001153 -0.000010995 0.000005534 15 1 0.000001153 0.000010995 0.000005534 16 6 -0.000011653 -0.000031751 0.000011112 17 1 0.000003077 0.000002702 0.000004404 18 1 0.000009780 0.000003286 -0.000003651 19 6 -0.000011652 0.000031750 0.000011114 20 1 0.000003077 -0.000002703 0.000004404 21 1 0.000009779 -0.000003286 -0.000003651 22 1 0.000002366 -0.000015243 0.000005302 23 1 0.000002366 0.000015243 0.000005302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082373 RMS 0.000026923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067053 RMS 0.000011628 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.02D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07567 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09659 0.10147 0.10440 Eigenvalues --- 0.11750 0.12153 0.12470 0.14624 0.16000 Eigenvalues --- 0.16845 0.18528 0.20215 0.24231 0.24794 Eigenvalues --- 0.25538 0.25839 0.27423 0.28070 0.28583 Eigenvalues --- 0.30140 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34491 0.35087 0.35953 0.36215 0.36339 Eigenvalues --- 0.39116 0.39443 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.20062815D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13200 -0.03206 -0.19063 0.08479 0.00590 Iteration 1 RMS(Cart)= 0.00014795 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R2 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R3 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R4 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R5 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R6 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R7 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R10 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R13 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R14 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R15 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R16 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R17 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R18 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R19 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R20 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R21 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R22 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R23 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R24 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R25 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 A1 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A2 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A3 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A4 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A5 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A6 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A7 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A8 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A9 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A10 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A11 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A12 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A13 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A14 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A15 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A16 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A17 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A18 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A19 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A20 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A21 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A22 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A23 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A24 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A25 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A26 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A27 1.88949 0.00000 0.00000 0.00001 0.00000 1.88949 A28 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A29 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A30 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A31 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A32 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A33 1.88949 0.00000 0.00000 0.00001 0.00000 1.88949 A34 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A35 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A36 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A37 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A38 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A39 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A40 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A41 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A44 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A45 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A46 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A47 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A48 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A49 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A50 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 D1 1.73775 0.00000 0.00031 0.00028 0.00059 1.73834 D2 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D3 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D4 -1.73775 0.00000 -0.00031 -0.00028 -0.00059 -1.73834 D5 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D6 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D9 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D10 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D13 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D14 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D17 -2.30602 0.00001 0.00030 0.00010 0.00040 -2.30562 D18 1.86415 0.00001 0.00031 0.00014 0.00046 1.86461 D19 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D20 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D21 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D22 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D23 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06475 D24 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D25 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D26 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D27 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D28 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D29 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 D30 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D31 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D32 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D33 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D34 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D35 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D36 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D37 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D38 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D39 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D40 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D41 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D42 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D43 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D44 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D45 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D48 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D51 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D52 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D53 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D54 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D55 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D56 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D57 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D58 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D59 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D60 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D61 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D62 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D63 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D64 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D65 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D66 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D67 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D68 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D69 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D70 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D71 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D72 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D73 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D76 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D77 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D80 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D81 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001222 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.010988D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4135 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5538 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,9) 1.425 -DE/DX = 0.0001 ! ! R8 R(2,12) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,8) 1.425 -DE/DX = 0.0001 ! ! R11 R(3,11) 1.5493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.511 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3387 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0866 -DE/DX = 0.0 ! ! R15 R(11,16) 1.5573 -DE/DX = 0.0 ! ! R16 R(11,23) 1.0939 -DE/DX = 0.0 ! ! R17 R(12,13) 1.511 -DE/DX = 0.0 ! ! R18 R(12,19) 1.5573 -DE/DX = 0.0 ! ! R19 R(12,22) 1.0939 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0866 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R23 R(16,19) 1.556 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0974 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0941 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0784 -DE/DX = 0.0 ! ! A2 A(4,1,8) 110.5276 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.5276 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.8075 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.8075 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.0348 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9965 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9214 -DE/DX = 0.0 ! ! A9 A(3,2,12) 109.5188 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.2743 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.3555 -DE/DX = 0.0 ! ! A12 A(9,2,12) 113.7507 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9965 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9214 -DE/DX = 0.0 ! ! A15 A(2,3,11) 109.5188 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.2743 -DE/DX = 0.0 ! ! A17 A(6,3,11) 109.3555 -DE/DX = 0.0 ! ! A18 A(8,3,11) 113.7507 -DE/DX = 0.0 ! ! A19 A(1,8,3) 108.7574 -DE/DX = 0.0 ! ! A20 A(1,9,2) 108.7574 -DE/DX = 0.0 ! ! A21 A(11,10,13) 114.4405 -DE/DX = 0.0 ! ! A22 A(11,10,14) 121.5123 -DE/DX = 0.0 ! ! A23 A(13,10,14) 124.0472 -DE/DX = 0.0 ! ! A24 A(3,11,10) 108.8346 -DE/DX = 0.0 ! ! A25 A(3,11,16) 106.0766 -DE/DX = 0.0 ! ! A26 A(3,11,23) 109.7826 -DE/DX = 0.0 ! ! A27 A(10,11,16) 108.2597 -DE/DX = 0.0 ! ! A28 A(10,11,23) 112.5825 -DE/DX = 0.0 ! ! A29 A(16,11,23) 111.069 -DE/DX = 0.0 ! ! A30 A(2,12,13) 108.8346 -DE/DX = 0.0 ! ! A31 A(2,12,19) 106.0766 -DE/DX = 0.0 ! ! A32 A(2,12,22) 109.7826 -DE/DX = 0.0 ! ! A33 A(13,12,19) 108.2597 -DE/DX = 0.0 ! ! A34 A(13,12,22) 112.5825 -DE/DX = 0.0 ! ! A35 A(19,12,22) 111.069 -DE/DX = 0.0 ! ! A36 A(10,13,12) 114.4405 -DE/DX = 0.0 ! ! A37 A(10,13,15) 124.0472 -DE/DX = 0.0 ! ! A38 A(12,13,15) 121.5123 -DE/DX = 0.0 ! ! A39 A(11,16,17) 109.5384 -DE/DX = 0.0 ! ! A40 A(11,16,18) 109.2239 -DE/DX = 0.0 ! ! A41 A(11,16,19) 109.3728 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(17,16,19) 110.8463 -DE/DX = 0.0 ! ! A44 A(18,16,19) 110.98 -DE/DX = 0.0 ! ! A45 A(12,19,16) 109.3728 -DE/DX = 0.0 ! ! A46 A(12,19,20) 109.5384 -DE/DX = 0.0 ! ! A47 A(12,19,21) 109.2239 -DE/DX = 0.0 ! ! A48 A(16,19,20) 110.8463 -DE/DX = 0.0 ! ! A49 A(16,19,21) 110.98 -DE/DX = 0.0 ! ! A50 A(20,19,21) 106.8328 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 99.5655 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -139.4516 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -21.4783 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -99.5655 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 139.4516 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 21.4783 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 116.0453 -DE/DX = 0.0 ! ! D9 D(5,2,3,11) -121.4961 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -116.0452 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,11) 122.4587 -DE/DX = 0.0 ! ! D13 D(12,2,3,6) 121.4961 -DE/DX = 0.0 ! ! D14 D(12,2,3,8) -122.4586 -DE/DX = 0.0 ! ! D15 D(12,2,3,11) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -12.8638 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -132.1255 -DE/DX = 0.0 ! ! D18 D(12,2,9,1) 106.8078 -DE/DX = 0.0 ! ! D19 D(3,2,12,13) 54.2164 -DE/DX = 0.0 ! ! D20 D(3,2,12,19) -62.068 -DE/DX = 0.0 ! ! D21 D(3,2,12,22) 177.8495 -DE/DX = 0.0 ! ! D22 D(5,2,12,13) 177.2902 -DE/DX = 0.0 ! ! D23 D(5,2,12,19) 61.0057 -DE/DX = 0.0 ! ! D24 D(5,2,12,22) -59.0767 -DE/DX = 0.0 ! ! D25 D(9,2,12,13) -62.8136 -DE/DX = 0.0 ! ! D26 D(9,2,12,19) -179.098 -DE/DX = 0.0 ! ! D27 D(9,2,12,22) 60.8196 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 12.8638 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 132.1254 -DE/DX = 0.0 ! ! D30 D(11,3,8,1) -106.8078 -DE/DX = 0.0 ! ! D31 D(2,3,11,10) -54.2164 -DE/DX = 0.0 ! ! D32 D(2,3,11,16) 62.068 -DE/DX = 0.0 ! ! D33 D(2,3,11,23) -177.8495 -DE/DX = 0.0 ! ! D34 D(6,3,11,10) -177.2902 -DE/DX = 0.0 ! ! D35 D(6,3,11,16) -61.0058 -DE/DX = 0.0 ! ! D36 D(6,3,11,23) 59.0767 -DE/DX = 0.0 ! ! D37 D(8,3,11,10) 62.8136 -DE/DX = 0.0 ! ! D38 D(8,3,11,16) 179.098 -DE/DX = 0.0 ! ! D39 D(8,3,11,23) -60.8196 -DE/DX = 0.0 ! ! D40 D(13,10,11,3) 57.1264 -DE/DX = 0.0 ! ! D41 D(13,10,11,16) -57.749 -DE/DX = 0.0 ! ! D42 D(13,10,11,23) 179.0752 -DE/DX = 0.0 ! ! D43 D(14,10,11,3) -122.8248 -DE/DX = 0.0 ! ! D44 D(14,10,11,16) 122.2998 -DE/DX = 0.0 ! ! D45 D(14,10,11,23) -0.8761 -DE/DX = 0.0 ! ! D46 D(11,10,13,12) 0.0 -DE/DX = 0.0 ! ! D47 D(11,10,13,15) -179.9498 -DE/DX = 0.0 ! ! D48 D(14,10,13,12) 179.9498 -DE/DX = 0.0 ! ! D49 D(14,10,13,15) 0.0 -DE/DX = 0.0 ! ! D50 D(3,11,16,17) 59.7006 -DE/DX = 0.0 ! ! D51 D(3,11,16,18) 176.3907 -DE/DX = 0.0 ! ! D52 D(3,11,16,19) -61.971 -DE/DX = 0.0 ! ! D53 D(10,11,16,17) 176.3722 -DE/DX = 0.0 ! ! D54 D(10,11,16,18) -66.9376 -DE/DX = 0.0 ! ! D55 D(10,11,16,19) 54.7007 -DE/DX = 0.0 ! ! D56 D(23,11,16,17) -59.5406 -DE/DX = 0.0 ! ! D57 D(23,11,16,18) 57.1495 -DE/DX = 0.0 ! ! D58 D(23,11,16,19) 178.7878 -DE/DX = 0.0 ! ! D59 D(2,12,13,10) -57.1264 -DE/DX = 0.0 ! ! D60 D(2,12,13,15) 122.8248 -DE/DX = 0.0 ! ! D61 D(19,12,13,10) 57.749 -DE/DX = 0.0 ! ! D62 D(19,12,13,15) -122.2998 -DE/DX = 0.0 ! ! D63 D(22,12,13,10) -179.0752 -DE/DX = 0.0 ! ! D64 D(22,12,13,15) 0.8761 -DE/DX = 0.0 ! ! D65 D(2,12,19,16) 61.971 -DE/DX = 0.0 ! ! D66 D(2,12,19,20) -59.7006 -DE/DX = 0.0 ! ! D67 D(2,12,19,21) -176.3907 -DE/DX = 0.0 ! ! D68 D(13,12,19,16) -54.7007 -DE/DX = 0.0 ! ! D69 D(13,12,19,20) -176.3723 -DE/DX = 0.0 ! ! D70 D(13,12,19,21) 66.9376 -DE/DX = 0.0 ! ! D71 D(22,12,19,16) -178.7878 -DE/DX = 0.0 ! ! D72 D(22,12,19,20) 59.5406 -DE/DX = 0.0 ! ! D73 D(22,12,19,21) -57.1495 -DE/DX = 0.0 ! ! D74 D(11,16,19,12) 0.0 -DE/DX = 0.0 ! ! D75 D(11,16,19,20) 120.8797 -DE/DX = 0.0 ! ! D76 D(11,16,19,21) -120.573 -DE/DX = 0.0 ! ! D77 D(17,16,19,12) -120.8797 -DE/DX = 0.0 ! ! D78 D(17,16,19,20) 0.0 -DE/DX = 0.0 ! ! D79 D(17,16,19,21) 118.5473 -DE/DX = 0.0 ! ! D80 D(18,16,19,12) 120.5731 -DE/DX = 0.0 ! ! D81 D(18,16,19,20) -118.5473 -DE/DX = 0.0 ! ! D82 D(18,16,19,21) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357999 1.740946 -0.058506 2 6 0 0.449137 2.517853 -1.096138 3 6 0 0.449136 0.964046 -1.096143 4 1 0 2.261604 1.740942 1.037005 5 1 0 0.353402 2.928759 -2.108820 6 1 0 0.353402 0.553146 -2.108828 7 1 0 3.417138 1.740946 -0.343290 8 8 0 1.737635 0.597123 -0.610679 9 8 0 1.737635 2.884772 -0.610671 10 6 0 -0.613295 1.071568 1.152147 11 6 0 -0.718682 0.446391 -0.219433 12 6 0 -0.718681 3.035503 -0.219425 13 6 0 -0.613295 2.410317 1.152152 14 1 0 -0.543531 0.463176 2.049811 15 1 0 -0.543530 3.018703 2.049819 16 6 0 -2.024746 0.962960 -0.892070 17 1 0 -2.089692 0.572423 -1.915622 18 1 0 -2.889428 0.571211 -0.348017 19 6 0 -2.024746 2.518939 -0.892065 20 1 0 -2.089692 2.909483 -1.915614 21 1 0 -2.889428 2.910685 -0.348010 22 1 0 -0.699713 4.128751 -0.185361 23 1 0 -0.699714 -0.646857 -0.185377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307384 0.000000 3 C 2.307384 1.553808 0.000000 4 H 1.099744 2.904983 2.904984 0.000000 5 H 3.103723 1.097056 2.212415 3.866311 0.000000 6 H 3.103723 2.212415 1.097056 3.866311 2.375613 7 H 1.096758 3.159019 3.159019 1.800132 3.730211 8 O 1.413533 2.363282 1.424969 2.073096 3.097911 9 O 1.413533 1.424969 2.363282 2.073096 2.040217 10 C 3.277550 2.876680 2.489002 2.954042 3.875251 11 C 3.341816 2.534436 1.549318 3.483763 3.298681 12 C 3.341816 1.549318 2.534436 3.483763 2.174988 13 C 3.277550 2.489002 2.876680 2.954041 3.440526 14 H 3.807436 3.886397 3.336658 3.244571 4.917093 15 H 3.807436 3.336658 3.886397 3.244571 4.255215 16 C 4.528636 2.929067 2.482285 4.764387 3.316691 17 H 4.959464 3.301803 2.696398 5.386763 3.399758 18 H 5.384012 3.936384 3.443839 5.460741 4.378859 19 C 4.528636 2.482285 2.929067 4.764387 2.702597 20 H 4.959464 2.696398 3.301803 5.386763 2.450798 21 H 5.384012 3.443839 3.936384 5.460741 3.690085 22 H 3.881663 2.178155 3.487798 3.995648 2.499745 23 H 3.881663 3.487798 2.178155 3.995649 4.194487 6 7 8 9 10 6 H 0.000000 7 H 3.730211 0.000000 8 O 2.040217 2.049527 0.000000 9 O 3.097911 2.049527 2.287649 0.000000 10 C 3.440526 4.350723 2.976495 3.452841 0.000000 11 C 2.174988 4.335461 2.491844 3.483140 1.511021 12 C 3.298682 4.335461 3.483140 2.491844 2.397781 13 C 3.875251 4.350723 3.452841 2.976496 1.338749 14 H 4.255215 4.800680 3.507116 4.259814 1.086650 15 H 4.917093 4.800680 4.259814 3.507116 2.145231 16 C 2.702598 5.524539 3.790584 4.234155 2.486527 17 H 2.450798 5.844900 4.043751 4.658143 3.440945 18 H 3.690085 6.414132 4.634585 5.179891 2.771576 19 C 3.316691 5.524539 4.234154 3.790584 2.875045 20 H 3.399759 5.844900 4.658143 4.043751 3.868958 21 H 4.378860 6.414132 5.179891 4.634585 3.288404 22 H 4.194487 4.761829 4.312071 2.769303 3.338078 23 H 2.499745 4.761829 2.769303 4.312071 2.179317 11 12 13 14 15 11 C 0.000000 12 C 2.589111 0.000000 13 C 2.397781 1.511021 0.000000 14 H 2.276055 3.434672 2.145231 0.000000 15 H 3.434672 2.276055 1.086650 2.555527 0.000000 16 C 1.557269 2.540412 2.875045 3.331433 3.882627 17 H 2.184630 3.289911 3.868958 4.257605 4.909137 18 H 2.178130 3.286550 3.288404 3.356261 4.152478 19 C 2.540412 1.557269 2.486527 3.882627 3.331433 20 H 3.289911 2.184630 3.440945 4.909137 4.257605 21 H 3.286550 2.178130 2.771576 4.152478 3.356261 22 H 3.682566 1.093943 2.179317 4.296141 2.500526 23 H 1.093943 3.682566 3.338078 2.500526 4.296141 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 C 1.555979 2.200184 2.199388 0.000000 20 H 2.200184 2.337060 2.926509 1.097449 0.000000 21 H 2.199388 2.926509 2.339474 1.094137 1.759819 22 H 3.503910 4.192053 4.180598 2.201508 2.532278 23 H 2.201508 2.532278 2.510974 3.503910 4.192053 21 22 23 21 H 0.000000 22 H 2.510974 0.000000 23 H 4.180598 4.775608 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 -2.344544 0.000000 0.282762 2 6 0 -0.440417 -0.776904 -0.763537 3 6 0 -0.440417 0.776904 -0.763537 4 1 0 -2.243170 0.000000 1.377824 5 1 0 -0.349286 -1.187807 -1.776645 6 1 0 -0.349286 1.187806 -1.776645 7 1 0 -3.404966 0.000000 0.002795 8 8 0 -1.726696 1.143825 -0.272220 9 8 0 -1.726696 -1.143825 -0.272221 10 6 0 0.632222 0.669375 1.479901 11 6 0 0.731374 1.294556 0.107858 12 6 0 0.731374 -1.294556 0.107858 13 6 0 0.632222 -0.669374 1.479901 14 1 0 0.566538 1.277764 2.377874 15 1 0 0.566538 -1.277763 2.377875 16 6 0 2.034368 0.777990 -0.570710 17 1 0 2.094661 1.168530 -1.594545 18 1 0 2.901513 1.169737 -0.030591 19 6 0 2.034368 -0.777990 -0.570710 20 1 0 2.094661 -1.168530 -1.594544 21 1 0 2.901513 -1.169737 -0.030591 22 1 0 0.712561 -2.387804 0.142004 23 1 0 0.712561 2.387804 0.142003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406861 1.1622975 1.0592410 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 2 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 3 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 4 2PY -0.00044 0.00000 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 6 3S 0.00000 -0.00295 -0.01382 0.00293 0.00000 7 3PX 0.00000 -0.00061 -0.00078 0.00182 0.00000 8 3PY 0.00122 0.00000 0.00000 0.00000 0.00006 9 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 10 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 11 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 12 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 13 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 15 4YZ 0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S 0.00001 -0.00001 -0.00018 0.70222 0.70256 17 2S 0.00011 0.00017 -0.00039 0.03513 0.03645 18 2PX -0.00026 -0.00020 -0.00002 -0.00041 -0.00029 19 2PY -0.00009 -0.00010 -0.00016 0.00008 -0.00005 20 2PZ 0.00011 0.00007 -0.00002 0.00038 0.00042 21 3S -0.00157 -0.00120 0.00121 -0.01053 -0.02515 22 3PX 0.00142 0.00074 -0.00080 -0.00035 -0.00035 23 3PY 0.00030 0.00041 0.00052 0.00067 -0.00479 24 3PZ -0.00047 -0.00007 0.00087 -0.00144 -0.00404 25 4XX 0.00018 0.00011 0.00012 -0.00611 -0.00583 26 4YY 0.00010 0.00000 -0.00007 -0.00643 -0.00583 27 4ZZ 0.00004 0.00001 -0.00007 -0.00609 -0.00574 28 4XY 0.00006 0.00007 -0.00004 0.00006 -0.00001 29 4XZ -0.00005 -0.00004 -0.00014 -0.00009 -0.00008 30 4YZ -0.00002 -0.00004 0.00001 0.00010 -0.00002 31 3 C 1S -0.00001 -0.00001 -0.00018 0.70222 -0.70256 32 2S -0.00011 0.00017 -0.00039 0.03513 -0.03645 33 2PX 0.00026 -0.00020 -0.00002 -0.00041 0.00029 34 2PY -0.00009 0.00010 0.00016 -0.00008 -0.00005 35 2PZ -0.00011 0.00007 -0.00002 0.00038 -0.00042 36 3S 0.00157 -0.00120 0.00121 -0.01053 0.02515 37 3PX -0.00142 0.00074 -0.00080 -0.00035 0.00035 38 3PY 0.00030 -0.00041 -0.00052 -0.00067 -0.00479 39 3PZ 0.00047 -0.00007 0.00087 -0.00144 0.00404 40 4XX -0.00018 0.00011 0.00012 -0.00611 0.00583 41 4YY -0.00010 0.00000 -0.00007 -0.00643 0.00583 42 4ZZ -0.00004 0.00001 -0.00007 -0.00609 0.00574 43 4XY 0.00006 -0.00007 0.00004 -0.00006 -0.00001 44 4XZ 0.00005 -0.00004 -0.00014 -0.00009 0.00008 45 4YZ -0.00002 0.00004 -0.00001 -0.00010 -0.00002 46 4 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 47 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 48 5 H 1S 0.00005 0.00008 0.00006 -0.00019 0.00019 49 2S -0.00002 0.00010 0.00025 0.00155 0.00120 50 6 H 1S -0.00005 0.00008 0.00006 -0.00019 -0.00019 51 2S 0.00002 0.00010 0.00025 0.00155 -0.00120 52 7 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 53 2S 0.00000 0.00010 0.00232 0.00039 0.00000 54 8 O 1S -0.70167 0.70221 -0.00008 -0.00006 0.00017 55 2S -0.01813 0.01822 -0.00003 -0.00006 0.00059 56 2PX -0.00024 0.00023 0.00010 -0.00009 0.00006 57 2PY 0.00059 -0.00056 0.00002 -0.00001 -0.00003 58 2PZ -0.00005 0.00008 -0.00005 0.00006 0.00001 59 3S -0.00954 0.00942 0.00131 0.00086 -0.00504 60 3PX -0.00036 0.00022 -0.00064 0.00051 -0.00128 61 3PY 0.00022 -0.00040 0.00028 0.00047 0.00055 62 3PZ 0.00006 -0.00009 0.00027 -0.00028 -0.00009 63 4XX 0.00585 -0.00583 -0.00019 -0.00036 0.00057 64 4YY 0.00584 -0.00592 -0.00050 -0.00002 0.00045 65 4ZZ 0.00583 -0.00582 0.00001 -0.00012 0.00035 66 4XY 0.00001 0.00000 -0.00017 0.00009 -0.00012 67 4XZ 0.00000 0.00004 0.00016 0.00021 -0.00028 68 4YZ -0.00002 0.00002 0.00022 0.00000 0.00009 69 9 O 1S 0.70220 0.70168 -0.00008 -0.00006 -0.00017 70 2S 0.01814 0.01820 -0.00003 -0.00006 -0.00059 71 2PX 0.00024 0.00023 0.00010 -0.00009 -0.00006 72 2PY 0.00060 0.00056 -0.00002 0.00001 -0.00003 73 2PZ 0.00005 0.00008 -0.00005 0.00006 -0.00001 74 3S 0.00955 0.00941 0.00131 0.00086 0.00504 75 3PX 0.00036 0.00022 -0.00064 0.00051 0.00128 76 3PY 0.00022 0.00040 -0.00028 -0.00047 0.00055 77 3PZ -0.00006 -0.00009 0.00027 -0.00028 0.00009 78 4XX -0.00586 -0.00583 -0.00019 -0.00036 -0.00057 79 4YY -0.00584 -0.00592 -0.00050 -0.00002 -0.00045 80 4ZZ -0.00584 -0.00582 0.00001 -0.00012 -0.00035 81 4XY 0.00001 0.00000 0.00017 -0.00009 -0.00012 82 4XZ 0.00000 0.00004 0.00016 0.00021 0.00028 83 4YZ -0.00002 -0.00002 -0.00022 0.00000 0.00009 84 10 C 1S -0.00001 -0.00001 -0.00005 -0.00012 0.00020 85 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 86 2PX 0.00003 -0.00002 0.00006 0.00001 0.00003 87 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 88 2PZ 0.00002 0.00000 0.00000 0.00016 -0.00023 89 3S 0.00009 0.00025 0.00091 0.00003 -0.00294 90 3PX -0.00003 -0.00003 -0.00005 0.00001 0.00009 91 3PY -0.00002 -0.00005 0.00012 -0.00040 0.00207 92 3PZ -0.00001 -0.00019 -0.00044 -0.00041 0.00107 93 4XX -0.00004 -0.00001 -0.00010 -0.00009 0.00016 94 4YY -0.00003 0.00000 -0.00004 -0.00009 0.00020 95 4ZZ -0.00002 0.00000 -0.00002 -0.00008 0.00014 96 4XY 0.00002 0.00000 -0.00001 0.00006 -0.00009 97 4XZ -0.00001 0.00002 -0.00001 0.00008 -0.00011 98 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 99 11 C 1S -0.00001 0.00001 0.00004 0.00138 -0.00137 100 2S -0.00005 0.00006 0.00017 -0.00022 0.00041 101 2PX 0.00004 -0.00005 0.00002 0.00008 0.00020 102 2PY 0.00002 -0.00001 -0.00003 0.00004 -0.00002 103 2PZ -0.00001 0.00001 0.00001 -0.00002 0.00029 104 3S -0.00011 -0.00001 -0.00110 0.00326 -0.00560 105 3PX -0.00018 0.00030 0.00020 -0.00182 0.00267 106 3PY -0.00005 0.00017 0.00067 -0.00046 0.00144 107 3PZ 0.00006 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0.01428 144 14 H 1S 0.53063 145 2S 0.33829 146 15 H 1S 0.53063 147 2S 0.33829 148 16 C 1S 1.99223 149 2S 0.68010 150 2PX 0.69711 151 2PY 0.68298 152 2PZ 0.71298 153 3S 0.59657 154 3PX 0.29641 155 3PY 0.27492 156 3PZ 0.31778 157 4XX 0.00155 158 4YY -0.00242 159 4ZZ 0.00533 160 4XY 0.00710 161 4XZ 0.00687 162 4YZ 0.00696 163 17 H 1S 0.53121 164 2S 0.33292 165 18 H 1S 0.53091 166 2S 0.32221 167 19 C 1S 1.99223 168 2S 0.68010 169 2PX 0.69711 170 2PY 0.68298 171 2PZ 0.71298 172 3S 0.59657 173 3PX 0.29641 174 3PY 0.27492 175 3PZ 0.31778 176 4XX 0.00155 177 4YY -0.00242 178 4ZZ 0.00533 179 4XY 0.00710 180 4XZ 0.00687 181 4YZ 0.00696 182 20 H 1S 0.53121 183 2S 0.33292 184 21 H 1S 0.53091 185 2S 0.32221 186 22 H 1S 0.53453 187 2S 0.33361 188 23 H 1S 0.53453 189 2S 0.33361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.639607 -0.059602 -0.059602 0.358832 0.006309 0.006309 2 C -0.059602 4.892630 0.331143 0.001235 0.365726 -0.034798 3 C -0.059602 0.331143 4.892630 0.001235 -0.034798 0.365726 4 H 0.358832 0.001235 0.001235 0.673620 -0.000527 -0.000527 5 H 0.006309 0.365726 -0.034798 -0.000527 0.627299 -0.005568 6 H 0.006309 -0.034798 0.365726 -0.000527 -0.005568 0.627299 7 H 0.364983 0.003252 0.003252 -0.069857 0.000260 0.000260 8 O 0.264797 -0.036361 0.246287 -0.049626 0.002296 -0.041649 9 O 0.264797 0.246287 -0.036361 -0.049626 -0.041649 0.002296 10 C 0.001171 -0.028431 -0.026687 0.001422 0.000872 0.005960 11 C 0.000408 -0.048107 0.343218 0.002649 0.002838 -0.064674 12 C 0.000408 0.343218 -0.048107 0.002649 -0.064674 0.002838 13 C 0.001171 -0.026687 -0.028431 0.001422 0.005960 0.000872 14 H -0.000082 0.000063 0.002309 0.000313 0.000019 -0.000173 15 H -0.000082 0.002309 0.000063 0.000313 -0.000173 0.000019 16 C -0.000047 -0.016249 -0.033795 -0.000086 0.000491 0.000160 17 H -0.000008 0.001435 -0.005205 -0.000003 -0.000441 0.006535 18 H 0.000002 0.000220 0.003783 0.000001 0.000020 -0.000230 19 C -0.000047 -0.033795 -0.016249 -0.000086 0.000160 0.000491 20 H -0.000008 -0.005205 0.001435 -0.000003 0.006535 -0.000441 21 H 0.000002 0.003783 0.000220 0.000001 -0.000230 0.000020 22 H -0.000365 -0.037270 0.005480 0.000090 -0.003932 -0.000193 23 H -0.000365 0.005480 -0.037270 0.000090 -0.000193 -0.003932 7 8 9 10 11 12 1 C 0.364983 0.264797 0.264797 0.001171 0.000408 0.000408 2 C 0.003252 -0.036361 0.246287 -0.028431 -0.048107 0.343218 3 C 0.003252 0.246287 -0.036361 -0.026687 0.343218 -0.048107 4 H -0.069857 -0.049626 -0.049626 0.001422 0.002649 0.002649 5 H 0.000260 0.002296 -0.041649 0.000872 0.002838 -0.064674 6 H 0.000260 -0.041649 0.002296 0.005960 -0.064674 0.002838 7 H 0.627350 -0.034084 -0.034084 0.000368 -0.000444 -0.000444 8 O -0.034084 8.247638 -0.048662 0.005344 -0.049861 0.000024 9 O -0.034084 -0.048662 8.247638 -0.000935 0.000024 -0.049861 10 C 0.000368 0.005344 -0.000935 4.941697 0.360505 -0.045469 11 C -0.000444 -0.049861 0.000024 0.360505 5.082385 0.008008 12 C -0.000444 0.000024 -0.049861 -0.045469 0.008008 5.082385 13 C 0.000368 -0.000935 0.005344 0.664726 -0.045469 0.360505 14 H -0.000003 0.000132 -0.000027 0.367828 -0.042708 0.005446 15 H -0.000003 -0.000027 0.000132 -0.047095 0.005446 -0.042708 16 C 0.000014 0.002811 0.000215 -0.029883 0.327552 -0.043913 17 H 0.000000 0.000069 0.000001 0.005205 -0.036319 0.001133 18 H 0.000000 -0.000061 0.000001 -0.004543 -0.025572 0.001518 19 C 0.000014 0.000215 0.002811 -0.030771 -0.043913 0.327552 20 H 0.000000 0.000001 0.000069 0.000968 0.001133 -0.036319 21 H 0.000000 0.000001 -0.000061 0.002201 0.001518 -0.025572 22 H -0.000004 -0.000065 0.000432 0.006232 0.000148 0.369219 23 H -0.000004 0.000432 -0.000065 -0.036686 0.369219 0.000148 13 14 15 16 17 18 1 C 0.001171 -0.000082 -0.000082 -0.000047 -0.000008 0.000002 2 C -0.026687 0.000063 0.002309 -0.016249 0.001435 0.000220 3 C -0.028431 0.002309 0.000063 -0.033795 -0.005205 0.003783 4 H 0.001422 0.000313 0.000313 -0.000086 -0.000003 0.000001 5 H 0.005960 0.000019 -0.000173 0.000491 -0.000441 0.000020 6 H 0.000872 -0.000173 0.000019 0.000160 0.006535 -0.000230 7 H 0.000368 -0.000003 -0.000003 0.000014 0.000000 0.000000 8 O -0.000935 0.000132 -0.000027 0.002811 0.000069 -0.000061 9 O 0.005344 -0.000027 0.000132 0.000215 0.000001 0.000001 10 C 0.664726 0.367828 -0.047095 -0.029883 0.005205 -0.004543 11 C -0.045469 -0.042708 0.005446 0.327552 -0.036319 -0.025572 12 C 0.360505 0.005446 -0.042708 -0.043913 0.001133 0.001518 13 C 4.941697 -0.047095 0.367828 -0.030771 0.000968 0.002201 14 H -0.047095 0.592201 -0.006758 0.003026 -0.000170 0.000506 15 H 0.367828 -0.006758 0.592201 -0.000116 0.000018 -0.000009 16 C -0.030771 0.003026 -0.000116 5.111681 0.360620 0.367222 17 H 0.000968 -0.000170 0.000018 0.360620 0.605967 -0.036783 18 H 0.002201 0.000506 -0.000009 0.367222 -0.036783 0.583397 19 C -0.029883 -0.000116 0.003026 0.351543 -0.032473 -0.030269 20 H 0.005205 0.000018 -0.000170 -0.032473 -0.008683 0.004279 21 H -0.004543 -0.000009 0.000506 -0.030269 0.004279 -0.009863 22 H -0.036686 -0.000137 -0.005661 0.005288 -0.000157 -0.000133 23 H 0.006232 -0.005661 -0.000137 -0.036562 -0.001858 -0.002562 19 20 21 22 23 1 C -0.000047 -0.000008 0.000002 -0.000365 -0.000365 2 C -0.033795 -0.005205 0.003783 -0.037270 0.005480 3 C -0.016249 0.001435 0.000220 0.005480 -0.037270 4 H -0.000086 -0.000003 0.000001 0.000090 0.000090 5 H 0.000160 0.006535 -0.000230 -0.003932 -0.000193 6 H 0.000491 -0.000441 0.000020 -0.000193 -0.003932 7 H 0.000014 0.000000 0.000000 -0.000004 -0.000004 8 O 0.000215 0.000001 0.000001 -0.000065 0.000432 9 O 0.002811 0.000069 -0.000061 0.000432 -0.000065 10 C -0.030771 0.000968 0.002201 0.006232 -0.036686 11 C -0.043913 0.001133 0.001518 0.000148 0.369219 12 C 0.327552 -0.036319 -0.025572 0.369219 0.000148 13 C -0.029883 0.005205 -0.004543 -0.036686 0.006232 14 H -0.000116 0.000018 -0.000009 -0.000137 -0.005661 15 H 0.003026 -0.000170 0.000506 -0.005661 -0.000137 16 C 0.351543 -0.032473 -0.030269 0.005288 -0.036562 17 H -0.032473 -0.008683 0.004279 -0.000157 -0.001858 18 H -0.030269 0.004279 -0.009863 -0.000133 -0.002562 19 C 5.111681 0.360620 0.367222 -0.036562 0.005288 20 H 0.360620 0.605967 -0.036783 -0.001858 -0.000157 21 H 0.367222 -0.036783 0.583397 -0.002562 -0.000133 22 H -0.036562 -0.001858 -0.002562 0.606830 0.000001 23 H 0.005288 -0.000157 -0.000133 0.000001 0.606830 Mulliken charges: 1 1 C 0.211411 2 C 0.129724 3 C 0.129724 4 H 0.126467 5 H 0.133402 6 H 0.133402 7 H 0.138806 8 O -0.508716 9 O -0.508716 10 C -0.113998 11 C -0.147984 12 C -0.147984 13 C -0.113998 14 H 0.131078 15 H 0.131078 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 C -0.276459 20 H 0.135870 21 H 0.146875 22 H 0.131865 23 H 0.131865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476685 2 C 0.263126 3 C 0.263126 8 O -0.508716 9 O -0.508716 10 C 0.017080 11 C -0.016118 12 C -0.016118 13 C 0.017080 16 C 0.006286 19 C 0.006286 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= -5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3191 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066104657D+02 E-N=-2.515053750048D+03 KE= 4.960199762876D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149503 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410118 1.247952 30 O -0.400081 1.349452 31 O -0.392427 1.552670 32 O -0.380534 1.272573 33 O -0.377141 1.418582 34 O -0.348714 1.567187 35 O -0.344940 1.574101 36 O -0.325571 2.237077 37 O -0.309059 1.459703 38 O -0.302317 1.580024 39 O -0.261941 1.612209 40 O -0.257652 2.138171 41 O -0.232180 1.732964 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647517 47 V 0.139419 1.036993 48 V 0.145294 1.227537 49 V 0.145501 1.326064 50 V 0.161939 1.279273 51 V 0.163583 1.437120 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720955 57 V 0.211609 1.642391 58 V 0.224739 1.678883 59 V 0.228396 1.345011 60 V 0.238406 2.262717 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134019 65 V 0.344926 1.940994 66 V 0.412314 2.084207 67 V 0.414580 2.306769 68 V 0.482693 1.591793 69 V 0.507010 2.120540 70 V 0.527165 1.955132 71 V 0.535601 1.884555 72 V 0.540798 2.627000 73 V 0.559943 2.117025 74 V 0.564685 2.336914 75 V 0.581442 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488712 79 V 0.637085 2.072867 80 V 0.639006 2.727388 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258093 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356042 90 V 0.825673 2.815878 91 V 0.838850 2.570431 92 V 0.841881 2.706107 93 V 0.854249 2.520544 94 V 0.856024 2.398332 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818867 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792775 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597611 106 V 1.008642 2.595914 107 V 1.070070 2.655764 108 V 1.107316 2.604108 109 V 1.108403 2.749575 110 V 1.147202 2.600385 111 V 1.178598 2.470607 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272004 2.385670 115 V 1.284793 2.421370 116 V 1.300878 2.671131 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447028 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043209 3.410269 144 V 2.045765 3.629253 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626207 149 V 2.218585 3.817098 150 V 2.222344 3.630895 151 V 2.245368 3.718292 152 V 2.250939 3.954371 153 V 2.282066 3.635575 154 V 2.285167 3.656076 155 V 2.310645 3.676163 156 V 2.364173 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906938 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107259 165 V 2.630359 4.334965 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380073 172 V 2.819703 4.336328 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204139 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691726 185 V 4.422059 10.511251 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199762876D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d)|C9H12O2|HNT14|12-M ar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,2.357998754,1.74 09455317,-0.058506198|C,0.4491366111,2.5178531984,-1.0961383373|C,0.44 91361188,0.9640456446,-1.0961433169|H,2.2616036819,1.7409421831,1.0370 052224|H,0.3534023935,2.9287592235,-2.1088199798|H,0.353401822,0.55314 61774,-2.1088276142|H,3.4171383052,1.74094606,-0.3432897091|O,1.737634 6498,0.5971227127,-0.6106785444|O,1.737635468,2.884772197,-0.610671496 4|C,-0.6132950221,1.0715680623,1.1521473696|C,-0.7186823295,0.44639129 82,-0.2194330758|C,-0.7186814113,3.0355026547,-0.2194246316|C,-0.61329 45502,2.4103168699,1.1521517356|H,-0.5435313104,0.463176077,2.04981088 48|H,-0.5435304122,3.0187029472,2.049819221|C,-2.0247463043,0.96295991 25,-0.8920703529|H,-2.0896924312,0.5724231498,-1.9156216694|H,-2.88942 8388,0.5712111977,-0.3480174576|C,-2.0247457813,2.5189393584,-0.892065 2286|H,-2.0896917312,2.9094829141,-1.9156139643|H,-2.8894275486,2.9106 850661,-0.3480096688|H,-0.6997127777,4.1287506563,-0.1853613111|H,-0.6 997144761,-0.6468569377,-0.1853768773||Version=EM64W-G09RevD.01|State= 1-A|HF=-500.5857096|RMSD=4.117e-009|RMSF=2.692e-005|Dipole=-0.6590059, 0.0000001,0.0376769|Quadrupole=-0.6949779,-1.3340667,2.0290445,-0.0000 049,1.4612865,-0.0000108|PG=C01 [X(C9H12O2)]||@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 25 minutes 28.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 17:33:55 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_PRODUCTENDOB3LYPXX.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.357998754,1.7409455317,-0.058506198 C,0,0.4491366111,2.5178531984,-1.0961383373 C,0,0.4491361188,0.9640456446,-1.0961433169 H,0,2.2616036819,1.7409421831,1.0370052224 H,0,0.3534023935,2.9287592235,-2.1088199798 H,0,0.353401822,0.5531461774,-2.1088276142 H,0,3.4171383052,1.74094606,-0.3432897091 O,0,1.7376346498,0.5971227127,-0.6106785444 O,0,1.737635468,2.884772197,-0.6106714964 C,0,-0.6132950221,1.0715680623,1.1521473696 C,0,-0.7186823295,0.4463912982,-0.2194330758 C,0,-0.7186814113,3.0355026547,-0.2194246316 C,0,-0.6132945502,2.4103168699,1.1521517356 H,0,-0.5435313104,0.463176077,2.0498108848 H,0,-0.5435304122,3.0187029472,2.049819221 C,0,-2.0247463043,0.9629599125,-0.8920703529 H,0,-2.0896924312,0.5724231498,-1.9156216694 H,0,-2.889428388,0.5712111977,-0.3480174576 C,0,-2.0247457813,2.5189393584,-0.8920652286 H,0,-2.0896917312,2.9094829141,-1.9156139643 H,0,-2.8894275486,2.9106850661,-0.3480096688 H,0,-0.6997127777,4.1287506563,-0.1853613111 H,0,-0.6997144761,-0.6468569377,-0.1853768773 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0968 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4135 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4135 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5538 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0971 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.425 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.425 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.511 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3387 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.5573 calculate D2E/DX2 analytically ! ! R16 R(11,23) 1.0939 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.511 calculate D2E/DX2 analytically ! ! R18 R(12,19) 1.5573 calculate D2E/DX2 analytically ! ! R19 R(12,22) 1.0939 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0866 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0974 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0941 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.556 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0974 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0784 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.5276 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.5276 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.8075 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.8075 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.0348 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.9965 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 104.9214 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 109.5188 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 107.2743 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 109.3555 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 113.7507 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 111.9965 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 104.9214 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 109.5188 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 107.2743 calculate D2E/DX2 analytically ! ! A17 A(6,3,11) 109.3555 calculate D2E/DX2 analytically ! ! A18 A(8,3,11) 113.7507 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 108.7574 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 108.7574 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 114.4405 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 121.5123 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 124.0472 calculate D2E/DX2 analytically ! ! A24 A(3,11,10) 108.8346 calculate D2E/DX2 analytically ! ! A25 A(3,11,16) 106.0766 calculate D2E/DX2 analytically ! ! A26 A(3,11,23) 109.7826 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 108.2597 calculate D2E/DX2 analytically ! ! A28 A(10,11,23) 112.5825 calculate D2E/DX2 analytically ! ! A29 A(16,11,23) 111.069 calculate D2E/DX2 analytically ! ! A30 A(2,12,13) 108.8346 calculate D2E/DX2 analytically ! ! A31 A(2,12,19) 106.0766 calculate D2E/DX2 analytically ! ! A32 A(2,12,22) 109.7826 calculate D2E/DX2 analytically ! ! A33 A(13,12,19) 108.2597 calculate D2E/DX2 analytically ! ! A34 A(13,12,22) 112.5825 calculate D2E/DX2 analytically ! ! A35 A(19,12,22) 111.069 calculate D2E/DX2 analytically ! ! A36 A(10,13,12) 114.4405 calculate D2E/DX2 analytically ! ! A37 A(10,13,15) 124.0472 calculate D2E/DX2 analytically ! ! A38 A(12,13,15) 121.5123 calculate D2E/DX2 analytically ! ! A39 A(11,16,17) 109.5384 calculate D2E/DX2 analytically ! ! A40 A(11,16,18) 109.2239 calculate D2E/DX2 analytically ! ! A41 A(11,16,19) 109.3728 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(17,16,19) 110.8463 calculate D2E/DX2 analytically ! ! A44 A(18,16,19) 110.98 calculate D2E/DX2 analytically ! ! A45 A(12,19,16) 109.3728 calculate D2E/DX2 analytically ! ! A46 A(12,19,20) 109.5384 calculate D2E/DX2 analytically ! ! A47 A(12,19,21) 109.2239 calculate D2E/DX2 analytically ! ! A48 A(16,19,20) 110.8463 calculate D2E/DX2 analytically ! ! A49 A(16,19,21) 110.98 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 106.8328 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 99.5655 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -139.4516 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -21.4783 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -99.5655 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 139.4516 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 21.4783 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 116.0453 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,11) -121.4961 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -116.0452 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,11) 122.4587 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,6) 121.4961 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,8) -122.4586 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,11) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -12.8638 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -132.1255 calculate D2E/DX2 analytically ! ! D18 D(12,2,9,1) 106.8078 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,13) 54.2164 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,19) -62.068 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,22) 177.8495 calculate D2E/DX2 analytically ! ! D22 D(5,2,12,13) 177.2902 calculate D2E/DX2 analytically ! ! D23 D(5,2,12,19) 61.0057 calculate D2E/DX2 analytically ! ! D24 D(5,2,12,22) -59.0767 calculate D2E/DX2 analytically ! ! D25 D(9,2,12,13) -62.8136 calculate D2E/DX2 analytically ! ! D26 D(9,2,12,19) -179.098 calculate D2E/DX2 analytically ! ! D27 D(9,2,12,22) 60.8196 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 12.8638 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 132.1254 calculate D2E/DX2 analytically ! ! D30 D(11,3,8,1) -106.8078 calculate D2E/DX2 analytically ! ! D31 D(2,3,11,10) -54.2164 calculate D2E/DX2 analytically ! ! D32 D(2,3,11,16) 62.068 calculate D2E/DX2 analytically ! ! D33 D(2,3,11,23) -177.8495 calculate D2E/DX2 analytically ! ! D34 D(6,3,11,10) -177.2902 calculate D2E/DX2 analytically ! ! D35 D(6,3,11,16) -61.0058 calculate D2E/DX2 analytically ! ! D36 D(6,3,11,23) 59.0767 calculate D2E/DX2 analytically ! ! D37 D(8,3,11,10) 62.8136 calculate D2E/DX2 analytically ! ! D38 D(8,3,11,16) 179.098 calculate D2E/DX2 analytically ! ! D39 D(8,3,11,23) -60.8196 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,3) 57.1264 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,16) -57.749 calculate D2E/DX2 analytically ! ! D42 D(13,10,11,23) 179.0752 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,3) -122.8248 calculate D2E/DX2 analytically ! ! D44 D(14,10,11,16) 122.2998 calculate D2E/DX2 analytically ! ! D45 D(14,10,11,23) -0.8761 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,12) 0.0 calculate D2E/DX2 analytically ! ! D47 D(11,10,13,15) -179.9498 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,12) 179.9498 calculate D2E/DX2 analytically ! ! D49 D(14,10,13,15) 0.0 calculate D2E/DX2 analytically ! ! D50 D(3,11,16,17) 59.7006 calculate D2E/DX2 analytically ! ! D51 D(3,11,16,18) 176.3907 calculate D2E/DX2 analytically ! ! D52 D(3,11,16,19) -61.971 calculate D2E/DX2 analytically ! ! D53 D(10,11,16,17) 176.3722 calculate D2E/DX2 analytically ! ! D54 D(10,11,16,18) -66.9376 calculate D2E/DX2 analytically ! ! D55 D(10,11,16,19) 54.7007 calculate D2E/DX2 analytically ! ! D56 D(23,11,16,17) -59.5406 calculate D2E/DX2 analytically ! ! D57 D(23,11,16,18) 57.1495 calculate D2E/DX2 analytically ! ! D58 D(23,11,16,19) 178.7878 calculate D2E/DX2 analytically ! ! D59 D(2,12,13,10) -57.1264 calculate D2E/DX2 analytically ! ! D60 D(2,12,13,15) 122.8248 calculate D2E/DX2 analytically ! ! D61 D(19,12,13,10) 57.749 calculate D2E/DX2 analytically ! ! D62 D(19,12,13,15) -122.2998 calculate D2E/DX2 analytically ! ! D63 D(22,12,13,10) -179.0752 calculate D2E/DX2 analytically ! ! D64 D(22,12,13,15) 0.8761 calculate D2E/DX2 analytically ! ! D65 D(2,12,19,16) 61.971 calculate D2E/DX2 analytically ! ! D66 D(2,12,19,20) -59.7006 calculate D2E/DX2 analytically ! ! D67 D(2,12,19,21) -176.3907 calculate D2E/DX2 analytically ! ! D68 D(13,12,19,16) -54.7007 calculate D2E/DX2 analytically ! ! D69 D(13,12,19,20) -176.3723 calculate D2E/DX2 analytically ! ! D70 D(13,12,19,21) 66.9376 calculate D2E/DX2 analytically ! ! D71 D(22,12,19,16) -178.7878 calculate D2E/DX2 analytically ! ! D72 D(22,12,19,20) 59.5406 calculate D2E/DX2 analytically ! ! D73 D(22,12,19,21) -57.1495 calculate D2E/DX2 analytically ! ! D74 D(11,16,19,12) 0.0 calculate D2E/DX2 analytically ! ! D75 D(11,16,19,20) 120.8797 calculate D2E/DX2 analytically ! ! D76 D(11,16,19,21) -120.573 calculate D2E/DX2 analytically ! ! D77 D(17,16,19,12) -120.8797 calculate D2E/DX2 analytically ! ! D78 D(17,16,19,20) 0.0 calculate D2E/DX2 analytically ! ! D79 D(17,16,19,21) 118.5473 calculate D2E/DX2 analytically ! ! D80 D(18,16,19,12) 120.5731 calculate D2E/DX2 analytically ! ! D81 D(18,16,19,20) -118.5473 calculate D2E/DX2 analytically ! ! D82 D(18,16,19,21) 0.0 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 2.357999 1.740946 -0.058506 2 6 0 0.449137 2.517853 -1.096138 3 6 0 0.449136 0.964046 -1.096143 4 1 0 2.261604 1.740942 1.037005 5 1 0 0.353402 2.928759 -2.108820 6 1 0 0.353402 0.553146 -2.108828 7 1 0 3.417138 1.740946 -0.343290 8 8 0 1.737635 0.597123 -0.610679 9 8 0 1.737635 2.884772 -0.610671 10 6 0 -0.613295 1.071568 1.152147 11 6 0 -0.718682 0.446391 -0.219433 12 6 0 -0.718681 3.035503 -0.219425 13 6 0 -0.613295 2.410317 1.152152 14 1 0 -0.543531 0.463176 2.049811 15 1 0 -0.543530 3.018703 2.049819 16 6 0 -2.024746 0.962960 -0.892070 17 1 0 -2.089692 0.572423 -1.915622 18 1 0 -2.889428 0.571211 -0.348017 19 6 0 -2.024746 2.518939 -0.892065 20 1 0 -2.089692 2.909483 -1.915614 21 1 0 -2.889428 2.910685 -0.348010 22 1 0 -0.699713 4.128751 -0.185361 23 1 0 -0.699714 -0.646857 -0.185377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307384 0.000000 3 C 2.307384 1.553808 0.000000 4 H 1.099744 2.904983 2.904984 0.000000 5 H 3.103723 1.097056 2.212415 3.866311 0.000000 6 H 3.103723 2.212415 1.097056 3.866311 2.375613 7 H 1.096758 3.159019 3.159019 1.800132 3.730211 8 O 1.413533 2.363282 1.424969 2.073096 3.097911 9 O 1.413533 1.424969 2.363282 2.073096 2.040217 10 C 3.277550 2.876680 2.489002 2.954042 3.875251 11 C 3.341816 2.534436 1.549318 3.483763 3.298681 12 C 3.341816 1.549318 2.534436 3.483763 2.174988 13 C 3.277550 2.489002 2.876680 2.954041 3.440526 14 H 3.807436 3.886397 3.336658 3.244571 4.917093 15 H 3.807436 3.336658 3.886397 3.244571 4.255215 16 C 4.528636 2.929067 2.482285 4.764387 3.316691 17 H 4.959464 3.301803 2.696398 5.386763 3.399758 18 H 5.384012 3.936384 3.443839 5.460741 4.378859 19 C 4.528636 2.482285 2.929067 4.764387 2.702597 20 H 4.959464 2.696398 3.301803 5.386763 2.450798 21 H 5.384012 3.443839 3.936384 5.460741 3.690085 22 H 3.881663 2.178155 3.487798 3.995648 2.499745 23 H 3.881663 3.487798 2.178155 3.995649 4.194487 6 7 8 9 10 6 H 0.000000 7 H 3.730211 0.000000 8 O 2.040217 2.049527 0.000000 9 O 3.097911 2.049527 2.287649 0.000000 10 C 3.440526 4.350723 2.976495 3.452841 0.000000 11 C 2.174988 4.335461 2.491844 3.483140 1.511021 12 C 3.298682 4.335461 3.483140 2.491844 2.397781 13 C 3.875251 4.350723 3.452841 2.976496 1.338749 14 H 4.255215 4.800680 3.507116 4.259814 1.086650 15 H 4.917093 4.800680 4.259814 3.507116 2.145231 16 C 2.702598 5.524539 3.790584 4.234155 2.486527 17 H 2.450798 5.844900 4.043751 4.658143 3.440945 18 H 3.690085 6.414132 4.634585 5.179891 2.771576 19 C 3.316691 5.524539 4.234154 3.790584 2.875045 20 H 3.399759 5.844900 4.658143 4.043751 3.868958 21 H 4.378860 6.414132 5.179891 4.634585 3.288404 22 H 4.194487 4.761829 4.312071 2.769303 3.338078 23 H 2.499745 4.761829 2.769303 4.312071 2.179317 11 12 13 14 15 11 C 0.000000 12 C 2.589111 0.000000 13 C 2.397781 1.511021 0.000000 14 H 2.276055 3.434672 2.145231 0.000000 15 H 3.434672 2.276055 1.086650 2.555527 0.000000 16 C 1.557269 2.540412 2.875045 3.331433 3.882627 17 H 2.184630 3.289911 3.868958 4.257605 4.909137 18 H 2.178130 3.286550 3.288404 3.356261 4.152478 19 C 2.540412 1.557269 2.486527 3.882627 3.331433 20 H 3.289911 2.184630 3.440945 4.909137 4.257605 21 H 3.286550 2.178130 2.771576 4.152478 3.356261 22 H 3.682566 1.093943 2.179317 4.296141 2.500526 23 H 1.093943 3.682566 3.338078 2.500526 4.296141 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 C 1.555979 2.200184 2.199388 0.000000 20 H 2.200184 2.337060 2.926509 1.097449 0.000000 21 H 2.199388 2.926509 2.339474 1.094137 1.759819 22 H 3.503910 4.192053 4.180598 2.201508 2.532278 23 H 2.201508 2.532278 2.510974 3.503910 4.192053 21 22 23 21 H 0.000000 22 H 2.510974 0.000000 23 H 4.180598 4.775608 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 -2.344544 0.000000 0.282762 2 6 0 -0.440417 -0.776904 -0.763537 3 6 0 -0.440417 0.776904 -0.763537 4 1 0 -2.243170 0.000000 1.377824 5 1 0 -0.349286 -1.187807 -1.776645 6 1 0 -0.349286 1.187806 -1.776645 7 1 0 -3.404966 0.000000 0.002795 8 8 0 -1.726696 1.143825 -0.272220 9 8 0 -1.726696 -1.143825 -0.272221 10 6 0 0.632222 0.669375 1.479901 11 6 0 0.731374 1.294556 0.107858 12 6 0 0.731374 -1.294556 0.107858 13 6 0 0.632222 -0.669374 1.479901 14 1 0 0.566538 1.277764 2.377874 15 1 0 0.566538 -1.277763 2.377875 16 6 0 2.034368 0.777990 -0.570710 17 1 0 2.094661 1.168530 -1.594545 18 1 0 2.901513 1.169737 -0.030591 19 6 0 2.034368 -0.777990 -0.570710 20 1 0 2.094661 -1.168530 -1.594544 21 1 0 2.901513 -1.169737 -0.030591 22 1 0 0.712561 -2.387804 0.142004 23 1 0 0.712561 2.387804 0.142003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406861 1.1622975 1.0592410 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.430545166463 0.000000031962 0.534342927749 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.430545166463 0.000000031962 0.534342927749 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.430545166463 0.000000031962 0.534342927749 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.430545166463 0.000000031962 0.534342927749 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.832267107509 -1.468135504437 -1.442876365428 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.832267107509 -1.468135504437 -1.442876365428 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.832267107509 -1.468135504437 -1.442876365428 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.832267107509 -1.468135504437 -1.442876365428 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.832267079734 1.468135235365 -1.442876675627 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.832267079734 1.468135235365 -1.442876675627 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.832267079734 1.468135235365 -1.442876675627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.832267079734 1.468135235365 -1.442876675627 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.238977869160 0.000000000000 2.603710209309 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.238977869160 0.000000000000 2.603710209309 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.660054796984 -2.244629371889 -3.357372193800 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.660054796984 -2.244629371889 -3.357372193800 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.660055097199 2.244628682962 -3.357372706421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.660055097199 2.244628682962 -3.357372706421 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.434454070462 0.000000087328 0.005282151736 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.434454070462 0.000000087328 0.005282151736 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.262982026100 2.161515498164 -0.514422155685 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.262982026100 2.161515498164 -0.514422155685 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.262982026100 2.161515498164 -0.514422155685 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.262982026100 2.161515498164 -0.514422155685 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.262982245939 -2.161515515209 -0.514422233682 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.262982245939 -2.161515515209 -0.514422233682 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.262982245939 -2.161515515209 -0.514422233682 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.262982245939 -2.161515515209 -0.514422233682 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.194725768910 1.264934761763 2.796607699720 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.194725768910 1.264934761763 2.796607699720 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.194725768910 1.264934761763 2.796607699720 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.194725768910 1.264934761763 2.796607699720 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.382096581142 2.446355724437 0.203821593149 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 1.382096581142 2.446355724437 0.203821593149 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 1.382096581142 2.446355724437 0.203821593149 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.382096581142 2.446355724437 0.203821593149 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 1.382096351278 -2.446355666953 0.203822388213 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 1.382096351278 -2.446355666953 0.203822388213 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 1.382096351278 -2.446355666953 0.203822388213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 1.382096351278 -2.446355666953 0.203822388213 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 1.194725655477 -1.264933845390 2.796608110243 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 1.194725655477 -1.264933845390 2.796608110243 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 1.194725655477 -1.264933845390 2.796608110243 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 1.194725655477 -1.264933845390 2.796608110243 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 1.070602143215 2.414623697782 4.493531119179 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 1.070602143215 2.414623697782 4.493531119179 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 1.070601931566 -2.414622212297 4.493531906742 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 1.070601931566 -2.414622212297 4.493531906742 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 3.844397598949 1.470187211256 -1.078485786001 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 3.844397598949 1.470187211256 -1.078485786001 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 3.844397598949 1.470187211256 -1.078485786001 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 3.844397598949 1.470187211256 -1.078485786001 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 3.958335652099 2.208200769775 -3.013252987466 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 3.958335652099 2.208200769775 -3.013252987466 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 5.483065480200 2.210482310429 -0.057809529926 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 5.483065480200 2.210482310429 -0.057809529926 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 3.844397515743 -1.470187809739 -1.078485214781 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 3.844397515743 -1.470187809739 -1.078485214781 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 3.844397515743 -1.470187809739 -1.078485214781 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 3.844397515743 -1.470187809739 -1.078485214781 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 3.958335688777 -2.208202140873 -3.013252114227 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 3.958335688777 -2.208202140873 -3.013252114227 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 5.483065255504 -2.210482595833 -0.057808511432 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 5.483065255504 -2.210482595833 -0.057808511432 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 1.346544359403 -4.512295195744 0.268348578490 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 1.346544359403 -4.512295195744 0.268348578490 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 1.346544792588 4.512295275121 0.268347129330 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 1.346544792588 4.512295275121 0.268347129330 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066104657 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Endo\hnt14_PRODUCTENDOB3LYPXX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.29D-13 7.99D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.63D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 2 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 3 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 4 2PY -0.00044 0.00000 0.00000 0.00000 -0.00016 5 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 6 3S 0.00000 -0.00295 -0.01382 0.00293 0.00000 7 3PX 0.00000 -0.00061 -0.00078 0.00182 0.00000 8 3PY 0.00122 0.00000 0.00000 0.00000 -0.00006 9 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 10 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 11 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 12 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 13 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 15 4YZ 0.00015 0.00000 0.00000 0.00000 -0.00004 16 2 C 1S 0.00001 -0.00001 -0.00018 0.70222 -0.70256 17 2S 0.00011 0.00017 -0.00039 0.03513 -0.03645 18 2PX -0.00026 -0.00020 -0.00002 -0.00041 0.00029 19 2PY -0.00009 -0.00010 -0.00016 0.00008 0.00005 20 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 21 3S -0.00157 -0.00120 0.00121 -0.01053 0.02515 22 3PX 0.00142 0.00074 -0.00080 -0.00035 0.00035 23 3PY 0.00030 0.00041 0.00052 0.00067 0.00479 24 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 25 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 26 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 27 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 28 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 29 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 30 4YZ -0.00002 -0.00004 0.00001 0.00010 0.00002 31 3 C 1S -0.00001 -0.00001 -0.00018 0.70222 0.70256 32 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 33 2PX 0.00026 -0.00020 -0.00002 -0.00041 -0.00029 34 2PY -0.00009 0.00010 0.00016 -0.00008 0.00005 35 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 36 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02515 37 3PX -0.00142 0.00074 -0.00080 -0.00035 -0.00035 38 3PY 0.00030 -0.00041 -0.00052 -0.00067 0.00479 39 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 40 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 41 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 42 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 43 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 44 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 45 4YZ -0.00002 0.00004 -0.00001 -0.00010 0.00002 46 4 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 47 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 48 5 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 49 2S -0.00002 0.00010 0.00025 0.00155 -0.00120 50 6 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 51 2S 0.00002 0.00010 0.00025 0.00155 0.00120 52 7 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 53 2S 0.00000 0.00010 0.00232 0.00039 0.00000 54 8 O 1S -0.70156 0.70232 -0.00008 -0.00006 -0.00017 55 2S -0.01813 0.01822 -0.00003 -0.00006 -0.00059 56 2PX -0.00024 0.00023 0.00010 -0.00009 -0.00006 57 2PY 0.00059 -0.00056 0.00002 -0.00001 0.00003 58 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 59 3S -0.00954 0.00942 0.00131 0.00086 0.00504 60 3PX -0.00036 0.00022 -0.00064 0.00051 0.00128 61 3PY 0.00022 -0.00040 0.00028 0.00047 -0.00055 62 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 63 4XX 0.00585 -0.00584 -0.00019 -0.00036 -0.00057 64 4YY 0.00584 -0.00592 -0.00050 -0.00002 -0.00045 65 4ZZ 0.00583 -0.00582 0.00001 -0.00012 -0.00035 66 4XY 0.00001 0.00000 -0.00017 0.00009 0.00012 67 4XZ 0.00000 0.00004 0.00016 0.00021 0.00028 68 4YZ -0.00002 0.00002 0.00022 0.00000 -0.00009 69 9 O 1S 0.70231 0.70157 -0.00008 -0.00006 0.00017 70 2S 0.01815 0.01820 -0.00003 -0.00006 0.00059 71 2PX 0.00024 0.00023 0.00010 -0.00009 0.00006 72 2PY 0.00060 0.00056 -0.00002 0.00001 0.00003 73 2PZ 0.00005 0.00008 -0.00005 0.00006 0.00001 74 3S 0.00955 0.00941 0.00131 0.00086 -0.00504 75 3PX 0.00036 0.00022 -0.00064 0.00051 -0.00128 76 3PY 0.00022 0.00040 -0.00028 -0.00047 -0.00055 77 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 78 4XX -0.00586 -0.00583 -0.00019 -0.00036 0.00057 79 4YY -0.00584 -0.00592 -0.00050 -0.00002 0.00045 80 4ZZ -0.00584 -0.00582 0.00001 -0.00012 0.00035 81 4XY 0.00001 0.00000 0.00017 -0.00009 0.00012 82 4XZ 0.00000 0.00004 0.00016 0.00021 -0.00028 83 4YZ -0.00002 -0.00002 -0.00022 0.00000 -0.00009 84 10 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 85 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 86 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 87 2PY 0.00000 0.00004 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-0.00027 -0.00051 -0.00050 -0.00020 108 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 109 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 110 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 111 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 112 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 113 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 114 12 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 115 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 116 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 117 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 118 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 119 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 120 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 121 3PY -0.00005 -0.00016 -0.00067 0.00046 -0.00144 122 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 123 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 124 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 125 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 126 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 127 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 128 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 129 13 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 130 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 131 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 132 2PY 0.00000 -0.00004 -0.00003 -0.00007 -0.00006 133 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 134 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 135 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 136 3PY -0.00002 0.00005 -0.00012 0.00040 -0.00207 137 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 138 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 139 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 140 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 141 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 142 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 143 4YZ 0.00000 0.00001 0.00002 0.00003 0.00007 144 14 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 145 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 146 15 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 147 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 148 16 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 149 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 150 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 151 2PY -0.00001 -0.00002 0.00003 0.00002 -0.00004 152 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 153 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 154 3PX -0.00045 0.00027 -0.00025 -0.00044 -0.00097 155 3PY -0.00012 -0.00007 -0.00014 0.00009 0.00025 156 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 157 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 158 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 159 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 160 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 161 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 162 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 163 17 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 164 2S -0.00004 0.00003 0.00001 -0.00041 -0.00053 165 18 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 166 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 167 19 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 168 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 169 2PX -0.00003 -0.00003 0.00001 0.00010 -0.00014 170 2PY -0.00001 0.00002 -0.00003 -0.00002 -0.00004 171 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 172 3S -0.00066 -0.00048 0.00016 0.00054 -0.00079 173 3PX 0.00045 0.00027 -0.00025 -0.00044 0.00097 174 3PY -0.00012 0.00007 0.00014 -0.00009 0.00025 175 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 176 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 177 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 178 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 179 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 180 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 181 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 182 20 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 183 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 184 21 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 185 2S -0.00014 -0.00006 0.00011 0.00041 -0.00062 186 22 H 1S 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0.00000 0.00000 187 2S 0.00003 0.00000 0.00000 0.00000 -0.00001 188 23 H 1S -0.00056 -0.00001 0.00004 0.00000 0.00004 189 2S -0.00161 -0.00032 0.00061 -0.00010 0.00012 161 162 163 164 165 161 4XZ 0.00088 162 4YZ 0.00000 0.00089 163 17 H 1S 0.00004 0.00198 0.21524 164 2S 0.00002 0.00044 0.11416 0.16241 165 18 H 1S 0.00255 0.00053 -0.00049 -0.00776 0.21494 166 2S 0.00053 0.00013 -0.00717 -0.02136 0.11019 167 19 C 1S 0.00000 0.00000 0.00000 0.00013 0.00000 168 2S 0.00000 0.00000 -0.00013 -0.00226 -0.00011 169 2PX 0.00000 0.00000 0.00000 0.00003 -0.00010 170 2PY 0.00000 0.00000 -0.00033 -0.00485 -0.00032 171 2PZ 0.00000 0.00111 -0.00012 -0.00159 -0.00004 172 3S 0.00000 0.00000 -0.00213 -0.00771 -0.00151 173 3PX 0.00000 0.00000 -0.00001 0.00002 -0.00105 174 3PY 0.00000 0.00000 -0.00234 -0.00733 -0.00244 175 3PZ 0.00000 0.00070 -0.00101 -0.00330 -0.00017 176 4XX 0.00000 0.00000 0.00000 0.00020 0.00000 177 4YY 0.00000 0.00000 0.00002 -0.00015 0.00002 178 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00004 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 -0.00015 0.00006 0.00030 0.00002 182 20 H 1S 0.00000 0.00006 -0.00003 -0.00142 0.00000 183 2S 0.00000 0.00030 -0.00142 -0.00581 0.00034 184 21 H 1S 0.00000 0.00002 0.00000 0.00034 -0.00004 185 2S -0.00002 0.00010 0.00037 0.00357 -0.00158 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00015 0.00000 188 23 H 1S 0.00000 0.00001 0.00000 -0.00032 -0.00001 189 2S -0.00002 0.00004 -0.00028 -0.00125 -0.00037 166 167 168 169 170 166 2S 0.14807 167 19 C 1S 0.00012 2.05162 168 2S -0.00201 -0.01180 0.30577 169 2PX -0.00104 0.00000 0.00000 0.39274 170 2PY -0.00456 0.00000 0.00000 0.00000 0.38064 171 2PZ -0.00076 0.00000 0.00000 0.00000 0.00000 172 3S -0.00588 -0.03506 0.23531 0.00000 0.00000 173 3PX -0.00254 0.00000 0.00000 0.10895 0.00000 174 3PY -0.00716 0.00000 0.00000 0.00000 0.10050 175 3PZ -0.00116 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00001 -0.00132 -0.00186 0.00000 0.00000 177 4YY -0.00009 -0.00122 -0.00374 0.00000 0.00000 178 4ZZ 0.00017 -0.00139 -0.00045 0.00000 0.00000 179 4XY 0.00021 0.00000 0.00000 0.00000 0.00000 180 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00010 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00037 -0.00167 0.02732 0.00018 0.01172 183 2S 0.00357 -0.00050 0.00892 0.00015 0.00712 184 21 H 1S -0.00158 -0.00174 0.02877 0.06122 0.01187 185 2S -0.00666 -0.00075 0.01243 0.03924 0.00703 186 22 H 1S 0.00000 0.00000 -0.00010 -0.00015 -0.00024 187 2S -0.00013 0.00011 -0.00167 -0.00241 -0.00375 188 23 H 1S -0.00046 0.00000 0.00000 0.00000 0.00000 189 2S -0.00173 0.00000 0.00006 0.00004 0.00029 171 172 173 174 175 171 2PZ 0.40359 172 3S 0.00000 0.32721 173 3PX 0.00000 0.00000 0.09913 174 3PY 0.00000 0.00000 0.00000 0.08829 175 3PZ 0.10240 0.00000 0.00000 0.00000 0.08414 176 4XX 0.00000 -0.00085 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00286 0.00000 0.00000 0.00000 178 4ZZ 0.00000 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-0.00096 0.00030 0.00053 186 22 H 1S -0.00001 0.00004 0.00000 0.00004 0.00000 187 2S -0.00032 0.00061 -0.00010 0.00012 -0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 182 183 184 185 181 4YZ 0.00089 182 20 H 1S 0.00198 0.21524 183 2S 0.00044 0.11416 0.16241 184 21 H 1S 0.00053 -0.00049 -0.00776 0.21494 185 2S 0.00013 -0.00717 -0.02136 0.11019 0.14807 186 22 H 1S 0.00001 0.00000 -0.00032 -0.00001 -0.00046 187 2S 0.00004 -0.00028 -0.00125 -0.00037 -0.00173 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00015 0.00000 -0.00013 186 187 188 189 186 22 H 1S 0.21796 187 2S 0.11434 0.16020 188 23 H 1S 0.00000 0.00000 0.21796 189 2S 0.00000 0.00000 0.11434 0.16020 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.70945 3 2PX 0.71840 4 2PY 0.53872 5 2PZ 0.73217 6 3S 0.44131 7 3PX 0.23053 8 3PY 0.10519 9 3PZ 0.24303 10 4XX 0.01302 11 4YY 0.00460 12 4ZZ 0.01385 13 4XY 0.01904 14 4XZ 0.00722 15 4YZ 0.02011 16 2 C 1S 1.99261 17 2S 0.69756 18 2PX 0.60435 19 2PY 0.70764 20 2PZ 0.71347 21 3S 0.48199 22 3PX 0.13255 23 3PY 0.23491 24 3PZ 0.25930 25 4XX 0.00637 26 4YY -0.00086 27 4ZZ 0.00668 28 4XY 0.01078 29 4XZ 0.01509 30 4YZ 0.00783 31 3 C 1S 1.99261 32 2S 0.69756 33 2PX 0.60435 34 2PY 0.70764 35 2PZ 0.71347 36 3S 0.48199 37 3PX 0.13255 38 3PY 0.23491 39 3PZ 0.25930 40 4XX 0.00637 41 4YY -0.00086 42 4ZZ 0.00668 43 4XY 0.01078 44 4XZ 0.01509 45 4YZ 0.00783 46 4 H 1S 0.54247 47 2S 0.33106 48 5 H 1S 0.53916 49 2S 0.32744 50 6 H 1S 0.53916 51 2S 0.32744 52 7 H 1S 0.54209 53 2S 0.31911 54 8 O 1S 1.99232 55 2S 0.89334 56 2PX 0.87749 57 2PY 0.96183 58 2PZ 1.07858 59 3S 1.01987 60 3PX 0.47568 61 3PY 0.56538 62 3PZ 0.63507 63 4XX 0.00631 64 4YY -0.00268 65 4ZZ -0.01086 66 4XY 0.00775 67 4XZ 0.00335 68 4YZ 0.00529 69 9 O 1S 1.99232 70 2S 0.89334 71 2PX 0.87749 72 2PY 0.96183 73 2PZ 1.07858 74 3S 1.01987 75 3PX 0.47568 76 3PY 0.56538 77 3PZ 0.63507 78 4XX 0.00631 79 4YY -0.00268 80 4ZZ -0.01086 81 4XY 0.00775 82 4XZ 0.00335 83 4YZ 0.00529 84 10 C 1S 1.99210 85 2S 0.70555 86 2PX 0.57244 87 2PY 0.76837 88 2PZ 0.71952 89 3S 0.52502 90 3PX 0.42257 91 3PY 0.19649 92 3PZ 0.20269 93 4XX -0.02404 94 4YY 0.00293 95 4ZZ 0.00779 96 4XY 0.00574 97 4XZ 0.00254 98 4YZ 0.01428 99 11 C 1S 1.99291 100 2S 0.68139 101 2PX 0.68370 102 2PY 0.72317 103 2PZ 0.69257 104 3S 0.58887 105 3PX 0.23186 106 3PY 0.29443 107 3PZ 0.23490 108 4XX -0.00571 109 4YY 0.01097 110 4ZZ -0.00379 111 4XY 0.00546 112 4XZ 0.01077 113 4YZ 0.00647 114 12 C 1S 1.99291 115 2S 0.68139 116 2PX 0.68370 117 2PY 0.72317 118 2PZ 0.69257 119 3S 0.58887 120 3PX 0.23186 121 3PY 0.29443 122 3PZ 0.23490 123 4XX -0.00571 124 4YY 0.01097 125 4ZZ -0.00379 126 4XY 0.00546 127 4XZ 0.01077 128 4YZ 0.00647 129 13 C 1S 1.99210 130 2S 0.70555 131 2PX 0.57244 132 2PY 0.76837 133 2PZ 0.71952 134 3S 0.52502 135 3PX 0.42257 136 3PY 0.19649 137 3PZ 0.20269 138 4XX -0.02404 139 4YY 0.00293 140 4ZZ 0.00779 141 4XY 0.00574 142 4XZ 0.00254 143 4YZ 0.01428 144 14 H 1S 0.53063 145 2S 0.33829 146 15 H 1S 0.53063 147 2S 0.33829 148 16 C 1S 1.99223 149 2S 0.68010 150 2PX 0.69711 151 2PY 0.68298 152 2PZ 0.71298 153 3S 0.59657 154 3PX 0.29641 155 3PY 0.27492 156 3PZ 0.31778 157 4XX 0.00155 158 4YY -0.00242 159 4ZZ 0.00533 160 4XY 0.00710 161 4XZ 0.00687 162 4YZ 0.00696 163 17 H 1S 0.53121 164 2S 0.33292 165 18 H 1S 0.53091 166 2S 0.32221 167 19 C 1S 1.99223 168 2S 0.68010 169 2PX 0.69711 170 2PY 0.68298 171 2PZ 0.71298 172 3S 0.59657 173 3PX 0.29641 174 3PY 0.27492 175 3PZ 0.31778 176 4XX 0.00155 177 4YY -0.00242 178 4ZZ 0.00533 179 4XY 0.00710 180 4XZ 0.00687 181 4YZ 0.00696 182 20 H 1S 0.53121 183 2S 0.33292 184 21 H 1S 0.53091 185 2S 0.32221 186 22 H 1S 0.53453 187 2S 0.33361 188 23 H 1S 0.53453 189 2S 0.33361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.639606 -0.059602 -0.059602 0.358832 0.006309 0.006309 2 C -0.059602 4.892630 0.331143 0.001235 0.365726 -0.034798 3 C -0.059602 0.331143 4.892630 0.001235 -0.034798 0.365726 4 H 0.358832 0.001235 0.001235 0.673620 -0.000527 -0.000527 5 H 0.006309 0.365726 -0.034798 -0.000527 0.627300 -0.005568 6 H 0.006309 -0.034798 0.365726 -0.000527 -0.005568 0.627300 7 H 0.364983 0.003252 0.003252 -0.069857 0.000260 0.000260 8 O 0.264797 -0.036361 0.246287 -0.049626 0.002296 -0.041649 9 O 0.264797 0.246287 -0.036361 -0.049626 -0.041649 0.002296 10 C 0.001171 -0.028431 -0.026687 0.001422 0.000872 0.005960 11 C 0.000408 -0.048107 0.343218 0.002649 0.002838 -0.064674 12 C 0.000408 0.343218 -0.048107 0.002649 -0.064674 0.002838 13 C 0.001171 -0.026687 -0.028431 0.001422 0.005960 0.000872 14 H -0.000082 0.000063 0.002309 0.000313 0.000019 -0.000173 15 H -0.000082 0.002309 0.000063 0.000313 -0.000173 0.000019 16 C -0.000047 -0.016249 -0.033795 -0.000086 0.000491 0.000160 17 H -0.000008 0.001435 -0.005205 -0.000003 -0.000441 0.006535 18 H 0.000002 0.000220 0.003783 0.000001 0.000020 -0.000230 19 C -0.000047 -0.033795 -0.016249 -0.000086 0.000160 0.000491 20 H -0.000008 -0.005205 0.001435 -0.000003 0.006535 -0.000441 21 H 0.000002 0.003783 0.000220 0.000001 -0.000230 0.000020 22 H -0.000365 -0.037270 0.005480 0.000090 -0.003932 -0.000193 23 H -0.000365 0.005480 -0.037270 0.000090 -0.000193 -0.003932 7 8 9 10 11 12 1 C 0.364983 0.264797 0.264797 0.001171 0.000408 0.000408 2 C 0.003252 -0.036361 0.246287 -0.028431 -0.048107 0.343218 3 C 0.003252 0.246287 -0.036361 -0.026687 0.343218 -0.048107 4 H -0.069857 -0.049626 -0.049626 0.001422 0.002649 0.002649 5 H 0.000260 0.002296 -0.041649 0.000872 0.002838 -0.064674 6 H 0.000260 -0.041649 0.002296 0.005960 -0.064674 0.002838 7 H 0.627350 -0.034084 -0.034084 0.000368 -0.000444 -0.000444 8 O -0.034084 8.247638 -0.048662 0.005344 -0.049861 0.000024 9 O -0.034084 -0.048662 8.247638 -0.000935 0.000024 -0.049861 10 C 0.000368 0.005344 -0.000935 4.941698 0.360505 -0.045469 11 C -0.000444 -0.049861 0.000024 0.360505 5.082384 0.008008 12 C -0.000444 0.000024 -0.049861 -0.045469 0.008008 5.082384 13 C 0.000368 -0.000935 0.005344 0.664726 -0.045469 0.360505 14 H -0.000003 0.000132 -0.000027 0.367828 -0.042708 0.005446 15 H -0.000003 -0.000027 0.000132 -0.047095 0.005446 -0.042708 16 C 0.000014 0.002811 0.000215 -0.029883 0.327552 -0.043913 17 H 0.000000 0.000069 0.000001 0.005205 -0.036319 0.001133 18 H 0.000000 -0.000061 0.000001 -0.004543 -0.025572 0.001518 19 C 0.000014 0.000215 0.002811 -0.030771 -0.043913 0.327552 20 H 0.000000 0.000001 0.000069 0.000968 0.001133 -0.036319 21 H 0.000000 0.000001 -0.000061 0.002201 0.001518 -0.025572 22 H -0.000004 -0.000065 0.000432 0.006232 0.000148 0.369219 23 H -0.000004 0.000432 -0.000065 -0.036686 0.369219 0.000148 13 14 15 16 17 18 1 C 0.001171 -0.000082 -0.000082 -0.000047 -0.000008 0.000002 2 C -0.026687 0.000063 0.002309 -0.016249 0.001435 0.000220 3 C -0.028431 0.002309 0.000063 -0.033795 -0.005205 0.003783 4 H 0.001422 0.000313 0.000313 -0.000086 -0.000003 0.000001 5 H 0.005960 0.000019 -0.000173 0.000491 -0.000441 0.000020 6 H 0.000872 -0.000173 0.000019 0.000160 0.006535 -0.000230 7 H 0.000368 -0.000003 -0.000003 0.000014 0.000000 0.000000 8 O -0.000935 0.000132 -0.000027 0.002811 0.000069 -0.000061 9 O 0.005344 -0.000027 0.000132 0.000215 0.000001 0.000001 10 C 0.664726 0.367828 -0.047095 -0.029883 0.005205 -0.004543 11 C -0.045469 -0.042708 0.005446 0.327552 -0.036319 -0.025572 12 C 0.360505 0.005446 -0.042708 -0.043913 0.001133 0.001518 13 C 4.941698 -0.047095 0.367828 -0.030771 0.000968 0.002201 14 H -0.047095 0.592201 -0.006758 0.003026 -0.000170 0.000506 15 H 0.367828 -0.006758 0.592201 -0.000116 0.000018 -0.000009 16 C -0.030771 0.003026 -0.000116 5.111681 0.360620 0.367222 17 H 0.000968 -0.000170 0.000018 0.360620 0.605967 -0.036783 18 H 0.002201 0.000506 -0.000009 0.367222 -0.036783 0.583397 19 C -0.029883 -0.000116 0.003026 0.351543 -0.032473 -0.030269 20 H 0.005205 0.000018 -0.000170 -0.032473 -0.008683 0.004279 21 H -0.004543 -0.000009 0.000506 -0.030269 0.004279 -0.009863 22 H -0.036686 -0.000137 -0.005661 0.005288 -0.000157 -0.000133 23 H 0.006232 -0.005661 -0.000137 -0.036562 -0.001858 -0.002562 19 20 21 22 23 1 C -0.000047 -0.000008 0.000002 -0.000365 -0.000365 2 C -0.033795 -0.005205 0.003783 -0.037270 0.005480 3 C -0.016249 0.001435 0.000220 0.005480 -0.037270 4 H -0.000086 -0.000003 0.000001 0.000090 0.000090 5 H 0.000160 0.006535 -0.000230 -0.003932 -0.000193 6 H 0.000491 -0.000441 0.000020 -0.000193 -0.003932 7 H 0.000014 0.000000 0.000000 -0.000004 -0.000004 8 O 0.000215 0.000001 0.000001 -0.000065 0.000432 9 O 0.002811 0.000069 -0.000061 0.000432 -0.000065 10 C -0.030771 0.000968 0.002201 0.006232 -0.036686 11 C -0.043913 0.001133 0.001518 0.000148 0.369219 12 C 0.327552 -0.036319 -0.025572 0.369219 0.000148 13 C -0.029883 0.005205 -0.004543 -0.036686 0.006232 14 H -0.000116 0.000018 -0.000009 -0.000137 -0.005661 15 H 0.003026 -0.000170 0.000506 -0.005661 -0.000137 16 C 0.351543 -0.032473 -0.030269 0.005288 -0.036562 17 H -0.032473 -0.008683 0.004279 -0.000157 -0.001858 18 H -0.030269 0.004279 -0.009863 -0.000133 -0.002562 19 C 5.111681 0.360620 0.367222 -0.036562 0.005288 20 H 0.360620 0.605967 -0.036783 -0.001858 -0.000157 21 H 0.367222 -0.036783 0.583397 -0.002562 -0.000133 22 H -0.036562 -0.001858 -0.002562 0.606830 0.000001 23 H 0.005288 -0.000157 -0.000133 0.000001 0.606830 Mulliken charges: 1 1 C 0.211412 2 C 0.129724 3 C 0.129724 4 H 0.126467 5 H 0.133402 6 H 0.133402 7 H 0.138806 8 O -0.508716 9 O -0.508716 10 C -0.113998 11 C -0.147983 12 C -0.147983 13 C -0.113998 14 H 0.131078 15 H 0.131078 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 C -0.276459 20 H 0.135870 21 H 0.146875 22 H 0.131865 23 H 0.131865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476685 2 C 0.263126 3 C 0.263126 8 O -0.508716 9 O -0.508716 10 C 0.017080 11 C -0.016118 12 C -0.016118 13 C 0.017080 16 C 0.006286 19 C 0.006286 APT charges: 1 1 C 0.839480 2 C 0.434933 3 C 0.434933 4 H -0.093061 5 H -0.070861 6 H -0.070861 7 H -0.079990 8 O -0.688287 9 O -0.688287 10 C -0.035101 11 C 0.049084 12 C 0.049084 13 C -0.035101 14 H 0.011831 15 H 0.011831 16 C 0.091033 17 H -0.042335 18 H -0.040329 19 C 0.091033 20 H -0.042335 21 H -0.040329 22 H -0.043183 23 H -0.043183 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.666429 2 C 0.364073 3 C 0.364073 8 O -0.688287 9 O -0.688287 10 C -0.023271 11 C 0.005901 12 C 0.005901 13 C -0.023271 16 C 0.008369 19 C 0.008369 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7020 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= -5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3191 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066104657D+02 E-N=-2.515053747649D+03 KE= 4.960199754269D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149504 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410119 1.247952 30 O -0.400080 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418582 34 O -0.348714 1.567187 35 O -0.344940 1.574100 36 O -0.325571 2.237078 37 O -0.309059 1.459703 38 O -0.302317 1.580024 39 O -0.261941 1.612207 40 O -0.257652 2.138171 41 O -0.232180 1.732966 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288848 45 V 0.116760 0.925706 46 V 0.126804 1.647515 47 V 0.139419 1.036993 48 V 0.145294 1.227537 49 V 0.145501 1.326065 50 V 0.161939 1.279273 51 V 0.163583 1.437119 52 V 0.165199 1.462187 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720953 57 V 0.211609 1.642392 58 V 0.224739 1.678882 59 V 0.228396 1.345011 60 V 0.238406 2.262718 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908821 64 V 0.316901 2.134019 65 V 0.344926 1.940994 66 V 0.412314 2.084202 67 V 0.414580 2.306774 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527164 1.955131 71 V 0.535601 1.884555 72 V 0.540798 2.627000 73 V 0.559943 2.117026 74 V 0.564685 2.336914 75 V 0.581442 1.864691 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488712 79 V 0.637085 2.072867 80 V 0.639006 2.727388 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258093 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356042 90 V 0.825673 2.815878 91 V 0.838850 2.570431 92 V 0.841881 2.706108 93 V 0.854249 2.520544 94 V 0.856024 2.398332 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818866 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792775 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597611 106 V 1.008643 2.595914 107 V 1.070070 2.655763 108 V 1.107316 2.604108 109 V 1.108403 2.749576 110 V 1.147202 2.600385 111 V 1.178598 2.470607 112 V 1.195584 2.769829 113 V 1.215934 2.252886 114 V 1.272004 2.385670 115 V 1.284793 2.421370 116 V 1.300878 2.671131 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447027 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043209 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626207 149 V 2.218585 3.817097 150 V 2.222344 3.630895 151 V 2.245368 3.718292 152 V 2.250939 3.954371 153 V 2.282066 3.635575 154 V 2.285167 3.656075 155 V 2.310645 3.676163 156 V 2.364173 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906938 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107259 165 V 2.630359 4.334965 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380073 172 V 2.819703 4.336328 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691726 185 V 4.422059 10.511251 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199754269D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8775 -0.0013 -0.0011 -0.0005 8.7541 9.6998 Low frequencies --- 82.0108 179.8812 221.6573 Diagonal vibrational polarizability: 11.8382322 3.6653891 7.4604457 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 -- 82.0106 179.8765 221.6568 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1512 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 2 6 0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 3 6 -0.03 0.04 0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 4 1 0.00 -0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 5 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 6 1 -0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 7 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 8 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 9 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 10 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 11 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 12 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 13 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 14 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 15 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 16 6 0.00 -0.07 -0.11 0.01 0.00 0.05 0.08 0.00 0.13 17 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 0.38 0.17 0.22 18 1 0.05 0.00 -0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 19 6 0.00 -0.07 0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 20 1 0.10 -0.22 0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 21 1 -0.05 0.00 0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 22 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 23 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 4 5 6 A A A Frequencies -- 223.0799 340.8105 349.4034 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9142 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 0.02 2 6 0.00 0.00 -0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 3 6 0.00 0.00 -0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 4 1 -0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 0.02 5 1 -0.14 -0.01 -0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 6 1 -0.14 0.01 -0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 7 1 0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 0.02 8 8 0.10 0.02 0.20 0.21 0.04 0.10 -0.07 0.00 0.01 9 8 0.10 -0.02 0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 10 6 -0.20 0.00 -0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 11 6 0.02 0.00 -0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 12 6 0.02 0.00 -0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 13 6 -0.20 0.00 -0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 14 1 -0.44 0.00 -0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 15 1 -0.44 0.00 -0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 16 6 0.09 0.00 0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 17 1 0.21 0.00 0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 18 1 0.02 0.00 0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 19 6 0.09 0.00 0.04 0.04 0.16 0.04 0.09 0.00 0.13 20 1 0.21 0.00 0.05 0.16 0.12 0.06 0.34 0.00 0.15 21 1 0.02 0.00 0.14 0.04 0.26 0.12 -0.05 0.00 0.35 22 1 0.02 0.00 -0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 23 1 0.02 0.00 -0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 7 8 9 A A A Frequencies -- 408.3576 482.8103 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.12 0.00 -0.04 0.00 0.00 0.00 2 6 0.08 0.07 0.05 0.03 0.00 -0.10 0.09 0.04 0.08 3 6 -0.08 0.07 -0.05 0.03 0.00 -0.10 -0.09 0.04 -0.08 4 1 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.01 0.00 5 1 0.15 0.04 0.06 0.04 -0.04 -0.09 0.21 -0.03 0.12 6 1 -0.15 0.04 -0.06 0.04 0.04 -0.09 -0.21 -0.03 -0.12 7 1 0.00 -0.02 0.00 0.14 0.00 -0.15 0.00 -0.13 0.00 8 8 -0.05 0.10 0.06 0.16 0.01 0.05 -0.10 0.07 0.03 9 8 0.05 0.10 -0.06 0.16 -0.01 0.05 0.10 0.07 -0.03 10 6 -0.26 -0.03 -0.05 0.03 0.00 0.00 0.14 -0.16 -0.14 11 6 -0.13 -0.05 -0.05 -0.15 0.02 -0.01 -0.03 -0.05 -0.16 12 6 0.13 -0.05 0.05 -0.15 -0.02 -0.01 0.03 -0.05 0.16 13 6 0.26 -0.03 0.05 0.03 0.00 0.00 -0.14 -0.16 0.14 14 1 -0.52 0.00 -0.09 0.49 0.00 0.03 0.29 -0.03 -0.22 15 1 0.52 0.00 0.09 0.49 0.00 0.03 -0.29 -0.03 0.22 16 6 -0.09 -0.12 0.01 -0.19 0.01 0.07 0.04 0.08 -0.04 17 1 -0.05 -0.12 0.02 -0.14 -0.02 0.06 0.30 0.09 -0.03 18 1 -0.15 -0.06 0.06 -0.18 -0.02 0.08 -0.10 0.07 0.19 19 6 0.09 -0.12 -0.01 -0.19 -0.01 0.07 -0.04 0.08 0.04 20 1 0.05 -0.12 -0.02 -0.14 0.02 0.06 -0.30 0.09 0.03 21 1 0.15 -0.06 -0.06 -0.18 0.02 0.08 0.10 0.07 -0.19 22 1 0.01 -0.05 0.04 -0.22 -0.01 -0.01 0.06 -0.06 -0.05 23 1 -0.01 -0.05 -0.04 -0.22 0.01 -0.01 -0.06 -0.06 0.05 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.08 0.00 0.03 0.00 -0.03 2 6 0.08 -0.05 0.19 0.06 -0.09 -0.06 -0.04 -0.01 -0.05 3 6 0.08 0.05 0.19 -0.06 -0.09 0.06 -0.04 0.01 -0.05 4 1 0.02 0.00 -0.01 0.00 0.04 0.00 0.06 0.00 -0.03 5 1 0.07 0.17 0.10 0.00 -0.05 -0.08 -0.02 -0.05 -0.03 6 1 0.07 -0.17 0.10 0.00 -0.05 0.08 -0.02 0.05 -0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 8 8 -0.01 -0.01 -0.03 -0.04 0.07 0.03 0.00 0.06 0.01 9 8 -0.01 0.01 -0.03 0.04 0.07 -0.03 0.00 -0.06 0.01 10 6 0.04 0.01 -0.23 0.16 0.10 0.07 0.13 0.00 0.03 11 6 0.02 0.30 0.00 -0.15 -0.07 0.03 0.01 -0.03 -0.01 12 6 0.02 -0.30 0.00 0.15 -0.07 -0.03 0.01 0.03 -0.01 13 6 0.04 -0.01 -0.23 -0.16 0.10 -0.07 0.13 0.00 0.03 14 1 -0.23 -0.22 -0.10 0.38 0.09 0.10 -0.66 0.03 -0.05 15 1 -0.23 0.22 -0.10 -0.38 0.09 -0.10 -0.66 -0.03 -0.05 16 6 -0.12 0.04 0.07 -0.17 -0.08 0.08 -0.07 -0.01 0.03 17 1 0.04 -0.03 0.05 -0.12 0.02 0.12 0.03 0.01 0.05 18 1 -0.09 -0.09 0.11 -0.28 0.01 0.19 -0.09 -0.06 0.11 19 6 -0.12 -0.04 0.07 0.17 -0.08 -0.08 -0.07 0.01 0.03 20 1 0.04 0.03 0.05 0.12 0.02 -0.12 0.03 -0.01 0.05 21 1 -0.09 0.09 0.11 0.28 0.01 -0.19 -0.09 0.06 0.11 22 1 0.06 -0.30 0.04 0.13 -0.06 0.16 0.01 0.03 -0.01 23 1 0.06 0.30 0.04 -0.13 -0.06 -0.16 0.01 -0.03 -0.01 13 14 15 A A A Frequencies -- 744.3298 791.6755 812.5851 Red. masses -- 7.1263 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8495 4.4203 6.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.13 0.04 0.00 -0.03 0.00 -0.03 0.00 2 6 -0.08 -0.14 0.03 0.02 0.08 0.15 -0.03 0.20 0.09 3 6 -0.08 0.14 0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 4 1 0.40 0.00 -0.18 0.09 0.00 -0.04 0.00 0.03 0.00 5 1 0.00 -0.01 -0.02 0.11 0.23 0.09 -0.06 0.23 0.09 6 1 0.00 0.01 -0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 7 1 0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 8 8 -0.05 0.40 0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 9 8 -0.05 -0.40 0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 10 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 11 6 0.02 0.05 0.02 -0.05 -0.10 -0.05 -0.06 0.04 -0.03 12 6 0.02 -0.05 0.02 -0.05 0.10 -0.05 0.06 0.04 0.03 13 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 14 1 0.36 -0.03 0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 15 1 0.36 0.03 0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 16 6 0.06 0.00 -0.02 -0.02 -0.02 -0.07 -0.17 -0.05 0.05 17 1 0.01 -0.01 -0.03 0.31 0.24 0.05 -0.06 0.03 0.09 18 1 0.08 0.02 -0.07 -0.19 -0.20 0.32 -0.29 0.05 0.18 19 6 0.06 0.00 -0.02 -0.02 0.02 -0.07 0.17 -0.05 -0.05 20 1 0.01 0.01 -0.03 0.31 -0.24 0.05 0.06 0.03 -0.09 21 1 0.08 -0.02 -0.07 -0.19 0.20 0.32 0.29 0.05 -0.18 22 1 0.13 -0.05 0.08 -0.09 0.10 -0.11 -0.20 0.05 -0.10 23 1 0.13 0.05 0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8210 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 2 6 0.00 0.06 0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 3 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 4 1 0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 -0.02 5 1 0.05 0.13 0.05 0.15 -0.23 0.26 0.02 0.17 0.00 6 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 0.02 -0.17 0.00 7 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 8 8 0.00 0.03 -0.01 0.02 0.01 0.02 0.02 0.02 0.00 9 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 10 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.00 11 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 12 6 0.03 0.12 -0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 13 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.00 14 1 0.04 0.02 -0.12 0.12 -0.30 0.32 -0.19 -0.03 0.01 15 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 -0.19 0.03 0.01 16 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 0.10 0.13 0.00 17 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 -0.08 -0.06 -0.09 18 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 0.11 0.34 -0.17 19 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 0.10 -0.13 0.00 20 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 -0.08 0.06 -0.09 21 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.17 22 1 0.08 0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 -0.01 23 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 -0.01 19 20 21 A A A Frequencies -- 916.2200 959.8044 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2337 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 2 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 -0.01 3 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 0.01 4 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 5 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 0.02 -0.02 6 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 0.02 0.02 7 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 0.02 0.00 8 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 9 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 10 6 0.01 -0.02 0.01 -0.01 0.04 0.15 -0.11 0.00 -0.03 11 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 -0.02 0.00 0.01 12 6 0.10 0.06 0.03 0.02 -0.11 -0.13 0.02 0.00 -0.01 13 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 0.11 0.00 0.03 14 1 -0.08 -0.08 0.05 0.00 0.04 0.17 0.69 0.04 0.00 15 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 0.04 0.00 16 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 0.02 0.00 0.00 17 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 -0.03 -0.02 -0.01 18 1 -0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 -0.02 -0.05 19 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 -0.02 0.00 0.00 20 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 0.03 -0.02 0.01 21 1 0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 -0.02 0.05 22 1 0.26 0.06 0.03 0.10 -0.12 -0.41 0.06 0.00 -0.04 23 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 -0.06 0.00 0.04 22 23 24 A A A Frequencies -- 997.5418 999.6207 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1209 9.9726 3.6448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 0.07 0.00 2 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 0.02 0.02 0.01 3 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 -0.02 0.02 -0.01 4 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 0.03 0.00 5 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 0.13 0.05 0.01 6 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 -0.13 0.05 -0.01 7 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 0.11 0.00 8 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 -0.02 -0.04 0.01 9 8 0.05 -0.11 -0.04 0.05 0.15 0.01 0.02 -0.04 -0.01 10 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 -0.06 0.01 0.13 11 6 0.05 0.05 0.02 -0.07 -0.01 0.02 0.09 -0.08 -0.08 12 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 -0.09 -0.08 0.08 13 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 0.06 0.01 -0.13 14 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 0.10 -0.17 0.26 15 1 0.08 0.05 0.11 -0.07 0.04 0.00 -0.10 -0.17 -0.26 16 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 -0.04 0.05 -0.05 17 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 0.12 0.14 -0.01 18 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 -0.22 0.14 0.17 19 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 0.04 0.05 0.05 20 1 0.25 0.02 -0.08 0.07 0.16 -0.05 -0.12 0.14 0.01 21 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 0.22 0.14 -0.17 22 1 -0.17 0.05 -0.12 0.17 0.00 0.14 -0.32 -0.07 0.27 23 1 0.17 0.05 0.12 0.17 0.00 0.14 0.32 -0.07 -0.27 25 26 27 A A A Frequencies -- 1035.0225 1050.6199 1055.8812 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1449 8.9832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 2 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 3 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 4 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 5 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 6 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 7 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 8 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 9 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 10 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 11 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 12 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 13 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 14 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 15 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 16 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 17 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 18 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 19 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 20 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 21 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 22 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 23 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 28 29 30 A A A Frequencies -- 1108.7000 1114.8400 1140.4470 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0123 0.1833 165.7604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.22 0.00 0.00 -0.02 0.00 -0.08 0.00 0.24 2 6 0.37 -0.03 -0.19 -0.02 0.03 -0.05 -0.10 -0.05 0.03 3 6 -0.37 -0.03 0.19 0.02 0.03 0.05 -0.10 0.05 0.03 4 1 0.00 0.30 0.00 0.00 -0.05 0.00 -0.56 0.00 0.27 5 1 0.23 -0.23 -0.11 -0.01 0.16 -0.09 0.00 0.22 -0.08 6 1 -0.23 -0.23 0.11 0.01 0.16 0.09 0.00 -0.22 -0.08 7 1 0.00 0.12 0.00 0.00 0.07 0.00 0.09 0.00 -0.34 8 8 0.18 0.08 -0.11 0.00 0.00 -0.02 0.11 0.05 -0.11 9 8 -0.18 0.08 0.11 0.00 0.00 0.02 0.11 -0.05 -0.11 10 6 -0.03 0.00 -0.03 0.01 -0.03 0.01 0.01 0.00 0.00 11 6 0.06 0.02 -0.01 -0.03 0.01 -0.11 -0.03 0.00 0.00 12 6 -0.06 0.02 0.01 0.03 0.01 0.11 -0.03 0.00 0.00 13 6 0.03 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.00 0.00 14 1 0.02 -0.07 0.02 -0.01 -0.18 0.11 -0.02 0.03 -0.02 15 1 -0.02 -0.07 -0.02 0.01 -0.18 -0.11 -0.02 -0.03 -0.02 16 6 0.01 0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 17 1 0.00 0.05 0.01 -0.26 -0.10 0.05 0.03 -0.02 -0.02 18 1 0.04 -0.04 -0.01 0.17 0.13 -0.18 -0.07 0.14 0.03 19 6 -0.01 0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 20 1 0.00 0.05 -0.01 0.26 -0.10 -0.05 0.03 0.02 -0.02 21 1 -0.04 -0.04 0.01 -0.17 0.13 0.18 -0.07 -0.14 0.03 22 1 -0.25 0.02 -0.03 0.17 0.02 0.44 0.23 0.00 0.19 23 1 0.25 0.02 0.03 -0.17 0.02 -0.44 0.23 0.00 0.19 31 32 33 A A A Frequencies -- 1152.8560 1175.9774 1195.8853 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4079 112.9453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.12 0.00 0.06 0.13 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 3 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 4 1 0.05 0.00 -0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 5 1 -0.05 0.15 -0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 6 1 -0.05 -0.15 -0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 7 1 -0.02 0.00 0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 8 8 -0.01 -0.01 0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 9 8 -0.01 0.01 0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 10 6 0.00 0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 11 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 12 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 13 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 14 1 0.02 0.49 -0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 15 1 0.02 -0.49 -0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 16 6 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 17 1 0.07 -0.13 -0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 18 1 0.06 -0.09 -0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 19 6 -0.01 0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 20 1 0.07 0.13 -0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 21 1 0.06 0.09 -0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 22 1 -0.07 -0.01 0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 23 1 -0.07 0.01 0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 34 35 36 A A A Frequencies -- 1212.2290 1223.0205 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 2 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 3 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 4 1 -0.03 0.00 0.01 0.00 0.68 0.00 0.00 0.01 0.00 5 1 -0.02 -0.02 0.01 -0.01 0.09 -0.03 -0.10 -0.17 0.03 6 1 -0.02 0.02 0.01 0.01 0.09 0.03 0.10 -0.17 -0.03 7 1 0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 8 8 -0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.01 9 8 -0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 -0.01 10 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 12 6 0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 13 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 15 1 0.04 0.22 0.13 0.00 -0.01 0.00 0.00 0.03 0.01 16 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.06 0.01 0.04 17 1 0.30 -0.40 -0.15 0.00 -0.01 0.00 0.06 -0.30 -0.08 18 1 -0.10 0.06 0.05 0.00 0.01 0.00 -0.09 0.38 0.01 19 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 20 1 0.30 0.40 -0.15 0.00 -0.01 0.00 -0.06 -0.30 0.08 21 1 -0.10 -0.06 0.05 0.00 0.01 0.00 0.09 0.38 -0.01 22 1 -0.21 0.04 0.30 0.01 0.00 0.04 -0.42 0.00 -0.14 23 1 -0.21 -0.04 0.30 -0.01 0.00 -0.04 0.42 0.00 0.14 37 38 39 A A A Frequencies -- 1271.8313 1284.1743 1326.5208 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 3 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 4 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 5 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 6 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 7 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 9 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 10 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 11 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 12 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 13 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 14 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 15 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 16 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 17 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 18 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 19 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 20 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 21 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 22 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 23 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 40 41 42 A A A Frequencies -- 1344.2451 1357.9296 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 3 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 4 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 5 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 6 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 7 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 8 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 9 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 10 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 11 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 12 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 13 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 14 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 15 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 16 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 17 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 18 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 19 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 20 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 21 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 22 1 -0.09 0.00 0.26 0.22 0.01 -0.13 0.19 0.03 0.42 23 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 43 44 45 A A A Frequencies -- 1369.1239 1377.1694 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.05 0.00 -0.02 -0.03 -0.10 -0.01 0.04 -0.06 0.00 3 6 0.05 0.00 0.02 -0.03 0.10 -0.01 0.04 0.06 0.00 4 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 5 1 0.53 0.02 0.02 0.31 0.29 -0.16 -0.42 0.18 -0.13 6 1 -0.53 0.02 -0.02 0.31 -0.29 -0.16 -0.42 -0.18 -0.13 7 1 0.00 -0.20 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 8 8 0.03 0.02 -0.03 -0.01 -0.02 0.02 0.01 0.00 -0.01 9 8 -0.03 0.02 0.03 -0.01 0.02 0.02 0.01 0.00 -0.01 10 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 11 6 -0.01 0.02 0.02 0.06 0.00 0.02 -0.01 -0.04 0.11 12 6 0.01 0.02 -0.02 0.06 0.00 0.02 -0.01 0.04 0.11 13 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 14 1 0.02 0.31 -0.19 0.01 0.02 -0.01 0.00 0.02 -0.04 15 1 -0.02 0.31 0.19 0.01 -0.02 -0.01 0.00 -0.02 -0.04 16 6 0.02 -0.02 -0.01 0.01 -0.05 -0.01 -0.02 0.05 -0.01 17 1 -0.04 0.05 0.01 -0.08 0.10 0.05 0.16 -0.20 -0.09 18 1 -0.07 0.11 0.05 -0.17 0.18 0.09 0.03 -0.07 0.01 19 6 -0.02 -0.02 0.01 0.01 0.05 -0.01 -0.02 -0.05 -0.01 20 1 0.04 0.05 -0.01 -0.08 -0.10 0.05 0.16 0.20 -0.09 21 1 0.07 0.11 -0.05 -0.17 -0.18 0.09 0.03 0.07 0.01 22 1 0.01 0.02 0.13 -0.41 0.00 -0.13 -0.01 0.03 -0.41 23 1 -0.01 0.02 -0.13 -0.41 0.00 -0.13 -0.01 -0.03 -0.41 46 47 48 A A A Frequencies -- 1429.9340 1457.1113 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 3 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 4 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 5 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 -0.04 0.01 -0.01 6 1 0.35 0.18 0.10 -0.21 0.08 0.01 0.04 0.01 0.01 7 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 8 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 9 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 10 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.01 0.04 -0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 12 6 -0.01 0.04 0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 13 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 15 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 16 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 17 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 -0.42 -0.24 -0.13 18 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 -0.13 -0.24 0.41 19 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 20 1 0.08 0.19 -0.07 0.01 -0.02 0.01 0.42 -0.24 0.13 21 1 0.01 0.07 0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 22 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 23 1 0.00 0.04 0.23 0.04 0.00 0.01 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1536.8575 1580.6848 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5872 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 4 1 -0.01 0.00 0.00 0.70 0.00 -0.05 -0.04 0.00 0.00 5 1 -0.03 0.01 0.00 -0.02 0.01 -0.01 -0.05 0.02 -0.01 6 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 -0.05 -0.02 -0.01 7 1 0.00 0.00 0.01 0.16 0.00 -0.69 -0.01 0.00 0.05 8 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 13 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.12 0.41 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.12 0.41 16 6 -0.04 -0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 17 1 0.42 0.24 0.14 0.01 0.00 0.00 0.07 0.00 0.01 18 1 0.12 0.24 -0.41 0.00 0.00 0.00 0.03 0.00 -0.06 19 6 -0.04 0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 0.42 -0.24 0.14 0.01 0.00 0.00 0.07 0.00 0.01 21 1 0.12 -0.24 -0.41 0.00 0.00 0.00 0.03 0.00 -0.06 22 1 -0.02 0.01 -0.01 0.00 0.00 -0.01 -0.02 0.07 0.28 23 1 -0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.07 0.28 52 53 54 A A A Frequencies -- 3017.0873 3042.4300 3046.0032 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7826 1.1446 32.8103 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 3 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 4 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.04 -0.04 0.18 0.44 -0.03 0.19 0.47 6 1 0.00 -0.01 0.04 0.04 0.18 -0.44 0.03 0.19 -0.47 7 1 -0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 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 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.02 0.03 17 1 0.00 0.00 0.00 -0.02 -0.17 0.46 0.02 0.15 -0.42 18 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 0.14 0.06 0.10 19 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.01 -0.02 -0.03 20 1 0.00 0.00 0.00 0.02 -0.17 -0.46 -0.02 0.15 0.42 21 1 0.00 0.00 0.00 0.13 -0.06 0.10 -0.14 0.06 -0.10 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 55 56 57 A A A Frequencies -- 3055.9053 3061.7884 3075.8381 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0191 102.5456 88.4814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.08 0.00 -0.05 2 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 3 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 4 1 0.00 0.00 0.05 -0.01 0.00 -0.10 0.02 0.00 0.31 5 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 -0.01 0.05 0.12 6 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 -0.01 -0.05 0.12 7 1 0.06 0.00 0.02 -0.16 0.00 -0.04 0.89 0.00 0.25 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 17 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 -0.01 0.02 18 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 -0.02 -0.01 -0.01 19 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 20 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 0.01 0.02 21 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 -0.02 0.01 -0.01 22 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 23 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 58 59 60 A A A Frequencies -- 3093.4875 3098.4027 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4496 68.3982 10.5909 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 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 -0.03 0.00 -0.02 -0.05 0.00 0.04 0.10 6 1 0.00 -0.01 0.03 0.00 -0.02 0.05 0.00 -0.04 0.10 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.06 0.00 12 6 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.03 0.04 0.00 0.03 0.03 15 1 0.00 0.01 -0.02 0.00 0.03 -0.04 0.00 -0.03 0.03 16 6 -0.04 -0.01 -0.04 0.02 0.01 0.02 0.00 0.00 -0.01 17 1 -0.02 -0.08 0.22 0.00 0.02 -0.05 -0.01 -0.04 0.12 18 1 0.47 0.21 0.30 -0.24 -0.10 -0.15 0.03 0.01 0.02 19 6 0.04 -0.01 0.04 -0.02 0.01 -0.02 0.00 0.00 -0.01 20 1 0.02 -0.08 -0.22 0.00 0.02 0.05 -0.01 0.04 0.12 21 1 -0.47 0.21 -0.30 0.24 -0.10 0.15 0.03 -0.01 0.02 22 1 0.00 -0.30 0.01 -0.01 -0.63 0.02 0.01 0.68 -0.02 23 1 0.00 -0.30 -0.01 0.01 -0.63 -0.02 0.01 -0.68 -0.02 61 62 63 A A A Frequencies -- 3113.2456 3185.5565 3207.7025 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 14 1 0.00 -0.01 -0.01 -0.04 0.39 0.58 -0.04 0.40 0.58 15 1 0.00 0.01 -0.01 0.04 0.39 -0.58 -0.04 -0.40 0.58 16 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 23 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.04 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379621552.736001703.80599 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150359D-76 -76.822871 -176.891197 Total V=0 0.147901D+16 15.169970 34.930146 Vib (Bot) 0.372499D-90 -90.428875 -208.220179 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111665D+01 0.047917 0.110334 Vib (Bot) 3 0.891766D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885543D+00 -0.052790 -0.121554 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366409D+02 1.563966 3.601164 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172348D+01 0.236407 0.544347 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416702 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004461 0.000000003 -0.000061574 2 6 -0.000055740 -0.000082354 -0.000014486 3 6 -0.000055736 0.000082353 -0.000014480 4 1 0.000010299 0.000000000 -0.000002775 5 1 -0.000008491 -0.000007020 0.000005079 6 1 -0.000008491 0.000007019 0.000005079 7 1 0.000015839 -0.000000002 0.000024753 8 8 0.000045132 0.000011859 0.000043962 9 8 0.000045132 -0.000011858 0.000043969 10 6 0.000001414 0.000043691 0.000021306 11 6 0.000002116 -0.000024208 -0.000058791 12 6 0.000002114 0.000024210 -0.000058793 13 6 0.000001420 -0.000043694 0.000021305 14 1 0.000001156 -0.000010989 0.000005542 15 1 0.000001156 0.000010990 0.000005542 16 6 -0.000011635 -0.000031779 0.000011118 17 1 0.000003073 0.000002705 0.000004404 18 1 0.000009768 0.000003287 -0.000003647 19 6 -0.000011634 0.000031778 0.000011120 20 1 0.000003073 -0.000002705 0.000004404 21 1 0.000009767 -0.000003286 -0.000003647 22 1 0.000002364 -0.000015256 0.000005306 23 1 0.000002364 0.000015256 0.000005306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082354 RMS 0.000026923 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067040 RMS 0.000011628 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015434 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R2 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R3 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R4 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R5 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R6 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R7 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R10 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R11 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R12 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R13 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R14 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R15 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R16 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R17 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R18 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R19 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R20 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R21 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R22 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R23 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R24 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R25 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 A1 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A2 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A3 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A4 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A5 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A6 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A7 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A8 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A9 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A10 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A11 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A12 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A13 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A14 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A15 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A16 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A17 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A18 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A19 1.89818 0.00001 0.00000 0.00006 0.00006 1.89823 A20 1.89818 0.00001 0.00000 0.00006 0.00006 1.89823 A21 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A22 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A23 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A24 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A25 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A26 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A27 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A28 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A29 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A30 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A31 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A32 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A33 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A34 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A35 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A36 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A37 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A38 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A39 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A40 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A41 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A44 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A45 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A46 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A47 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A48 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A49 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A50 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 D1 1.73775 0.00000 0.00000 0.00064 0.00064 1.73839 D2 -2.43389 -0.00001 0.00000 0.00038 0.00038 -2.43351 D3 -0.37487 0.00001 0.00000 0.00069 0.00069 -0.37417 D4 -1.73775 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D5 2.43389 0.00001 0.00000 -0.00038 -0.00038 2.43351 D6 0.37487 -0.00001 0.00000 -0.00069 -0.00069 0.37417 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D9 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D10 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D13 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D14 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D17 -2.30602 0.00001 0.00000 0.00040 0.00040 -2.30562 D18 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D19 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D20 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D21 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D22 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D23 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D24 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D25 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D26 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D27 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D28 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D29 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D30 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D31 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D32 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D33 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D34 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D35 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D36 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D37 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D38 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D39 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D40 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D41 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D42 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D43 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D44 2.13453 0.00000 0.00000 -0.00006 -0.00006 2.13448 D45 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D48 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D51 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D52 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D53 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D54 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D55 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D56 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D57 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D58 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D59 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D60 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D61 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D62 -2.13453 0.00000 0.00000 0.00006 0.00006 -2.13448 D63 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D64 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D65 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D66 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D67 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D68 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D69 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D70 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D71 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D72 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D73 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D76 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D77 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D80 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D81 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-6.160961D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4135 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5538 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,9) 1.425 -DE/DX = 0.0001 ! ! R8 R(2,12) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,8) 1.425 -DE/DX = 0.0001 ! ! R11 R(3,11) 1.5493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.511 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3387 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0866 -DE/DX = 0.0 ! ! R15 R(11,16) 1.5573 -DE/DX = 0.0 ! ! R16 R(11,23) 1.0939 -DE/DX = 0.0 ! ! R17 R(12,13) 1.511 -DE/DX = 0.0 ! ! R18 R(12,19) 1.5573 -DE/DX = 0.0 ! ! R19 R(12,22) 1.0939 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0866 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R23 R(16,19) 1.556 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0974 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0941 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0784 -DE/DX = 0.0 ! ! A2 A(4,1,8) 110.5276 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.5276 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.8075 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.8075 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.0348 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9965 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9214 -DE/DX = 0.0 ! ! A9 A(3,2,12) 109.5188 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.2743 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.3555 -DE/DX = 0.0 ! ! A12 A(9,2,12) 113.7507 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9965 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9214 -DE/DX = 0.0 ! ! A15 A(2,3,11) 109.5188 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.2743 -DE/DX = 0.0 ! ! A17 A(6,3,11) 109.3555 -DE/DX = 0.0 ! ! A18 A(8,3,11) 113.7507 -DE/DX = 0.0 ! ! A19 A(1,8,3) 108.7574 -DE/DX = 0.0 ! ! A20 A(1,9,2) 108.7574 -DE/DX = 0.0 ! ! A21 A(11,10,13) 114.4405 -DE/DX = 0.0 ! ! A22 A(11,10,14) 121.5123 -DE/DX = 0.0 ! ! A23 A(13,10,14) 124.0472 -DE/DX = 0.0 ! ! A24 A(3,11,10) 108.8346 -DE/DX = 0.0 ! ! A25 A(3,11,16) 106.0766 -DE/DX = 0.0 ! ! A26 A(3,11,23) 109.7826 -DE/DX = 0.0 ! ! A27 A(10,11,16) 108.2597 -DE/DX = 0.0 ! ! A28 A(10,11,23) 112.5825 -DE/DX = 0.0 ! ! A29 A(16,11,23) 111.069 -DE/DX = 0.0 ! ! A30 A(2,12,13) 108.8346 -DE/DX = 0.0 ! ! A31 A(2,12,19) 106.0766 -DE/DX = 0.0 ! ! A32 A(2,12,22) 109.7826 -DE/DX = 0.0 ! ! A33 A(13,12,19) 108.2597 -DE/DX = 0.0 ! ! A34 A(13,12,22) 112.5825 -DE/DX = 0.0 ! ! A35 A(19,12,22) 111.069 -DE/DX = 0.0 ! ! A36 A(10,13,12) 114.4405 -DE/DX = 0.0 ! ! A37 A(10,13,15) 124.0472 -DE/DX = 0.0 ! ! A38 A(12,13,15) 121.5123 -DE/DX = 0.0 ! ! A39 A(11,16,17) 109.5384 -DE/DX = 0.0 ! ! A40 A(11,16,18) 109.2239 -DE/DX = 0.0 ! ! A41 A(11,16,19) 109.3728 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(17,16,19) 110.8463 -DE/DX = 0.0 ! ! A44 A(18,16,19) 110.98 -DE/DX = 0.0 ! ! A45 A(12,19,16) 109.3728 -DE/DX = 0.0 ! ! A46 A(12,19,20) 109.5384 -DE/DX = 0.0 ! ! A47 A(12,19,21) 109.2239 -DE/DX = 0.0 ! ! A48 A(16,19,20) 110.8463 -DE/DX = 0.0 ! ! A49 A(16,19,21) 110.98 -DE/DX = 0.0 ! ! A50 A(20,19,21) 106.8328 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 99.5655 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -139.4516 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -21.4783 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -99.5655 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 139.4516 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 21.4783 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 116.0453 -DE/DX = 0.0 ! ! D9 D(5,2,3,11) -121.4961 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -116.0452 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,11) 122.4587 -DE/DX = 0.0 ! ! D13 D(12,2,3,6) 121.4961 -DE/DX = 0.0 ! ! D14 D(12,2,3,8) -122.4586 -DE/DX = 0.0 ! ! D15 D(12,2,3,11) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -12.8638 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -132.1255 -DE/DX = 0.0 ! ! D18 D(12,2,9,1) 106.8078 -DE/DX = 0.0 ! ! D19 D(3,2,12,13) 54.2164 -DE/DX = 0.0 ! ! D20 D(3,2,12,19) -62.068 -DE/DX = 0.0 ! ! D21 D(3,2,12,22) 177.8495 -DE/DX = 0.0 ! ! D22 D(5,2,12,13) 177.2902 -DE/DX = 0.0 ! ! D23 D(5,2,12,19) 61.0057 -DE/DX = 0.0 ! ! D24 D(5,2,12,22) -59.0767 -DE/DX = 0.0 ! ! D25 D(9,2,12,13) -62.8136 -DE/DX = 0.0 ! ! D26 D(9,2,12,19) -179.098 -DE/DX = 0.0 ! ! D27 D(9,2,12,22) 60.8196 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 12.8638 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 132.1254 -DE/DX = 0.0 ! ! D30 D(11,3,8,1) -106.8078 -DE/DX = 0.0 ! ! D31 D(2,3,11,10) -54.2164 -DE/DX = 0.0 ! ! D32 D(2,3,11,16) 62.068 -DE/DX = 0.0 ! ! D33 D(2,3,11,23) -177.8495 -DE/DX = 0.0 ! ! D34 D(6,3,11,10) -177.2902 -DE/DX = 0.0 ! ! D35 D(6,3,11,16) -61.0058 -DE/DX = 0.0 ! ! D36 D(6,3,11,23) 59.0767 -DE/DX = 0.0 ! ! D37 D(8,3,11,10) 62.8136 -DE/DX = 0.0 ! ! D38 D(8,3,11,16) 179.098 -DE/DX = 0.0 ! ! D39 D(8,3,11,23) -60.8196 -DE/DX = 0.0 ! ! D40 D(13,10,11,3) 57.1264 -DE/DX = 0.0 ! ! D41 D(13,10,11,16) -57.749 -DE/DX = 0.0 ! ! D42 D(13,10,11,23) 179.0752 -DE/DX = 0.0 ! ! D43 D(14,10,11,3) -122.8248 -DE/DX = 0.0 ! ! D44 D(14,10,11,16) 122.2998 -DE/DX = 0.0 ! ! D45 D(14,10,11,23) -0.8761 -DE/DX = 0.0 ! ! D46 D(11,10,13,12) 0.0 -DE/DX = 0.0 ! ! D47 D(11,10,13,15) -179.9498 -DE/DX = 0.0 ! ! D48 D(14,10,13,12) 179.9498 -DE/DX = 0.0 ! ! D49 D(14,10,13,15) 0.0 -DE/DX = 0.0 ! ! D50 D(3,11,16,17) 59.7006 -DE/DX = 0.0 ! ! D51 D(3,11,16,18) 176.3907 -DE/DX = 0.0 ! ! D52 D(3,11,16,19) -61.971 -DE/DX = 0.0 ! ! D53 D(10,11,16,17) 176.3722 -DE/DX = 0.0 ! ! D54 D(10,11,16,18) -66.9376 -DE/DX = 0.0 ! ! D55 D(10,11,16,19) 54.7007 -DE/DX = 0.0 ! ! D56 D(23,11,16,17) -59.5406 -DE/DX = 0.0 ! ! D57 D(23,11,16,18) 57.1495 -DE/DX = 0.0 ! ! D58 D(23,11,16,19) 178.7878 -DE/DX = 0.0 ! ! D59 D(2,12,13,10) -57.1264 -DE/DX = 0.0 ! ! D60 D(2,12,13,15) 122.8248 -DE/DX = 0.0 ! ! D61 D(19,12,13,10) 57.749 -DE/DX = 0.0 ! ! D62 D(19,12,13,15) -122.2998 -DE/DX = 0.0 ! ! D63 D(22,12,13,10) -179.0752 -DE/DX = 0.0 ! ! D64 D(22,12,13,15) 0.8761 -DE/DX = 0.0 ! ! D65 D(2,12,19,16) 61.971 -DE/DX = 0.0 ! ! D66 D(2,12,19,20) -59.7006 -DE/DX = 0.0 ! ! D67 D(2,12,19,21) -176.3907 -DE/DX = 0.0 ! ! D68 D(13,12,19,16) -54.7007 -DE/DX = 0.0 ! ! D69 D(13,12,19,20) -176.3723 -DE/DX = 0.0 ! ! D70 D(13,12,19,21) 66.9376 -DE/DX = 0.0 ! ! D71 D(22,12,19,16) -178.7878 -DE/DX = 0.0 ! ! D72 D(22,12,19,20) 59.5406 -DE/DX = 0.0 ! ! D73 D(22,12,19,21) -57.1495 -DE/DX = 0.0 ! ! D74 D(11,16,19,12) 0.0 -DE/DX = 0.0 ! ! D75 D(11,16,19,20) 120.8797 -DE/DX = 0.0 ! ! D76 D(11,16,19,21) -120.573 -DE/DX = 0.0 ! ! D77 D(17,16,19,12) -120.8797 -DE/DX = 0.0 ! ! D78 D(17,16,19,20) 0.0 -DE/DX = 0.0 ! ! D79 D(17,16,19,21) 118.5473 -DE/DX = 0.0 ! ! D80 D(18,16,19,12) 120.5731 -DE/DX = 0.0 ! ! D81 D(18,16,19,20) -118.5473 -DE/DX = 0.0 ! ! 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51,0.00043168,-0.00266410,0.00017976,-0.00043233,0.00006249,0.00048092 ,-0.00003023,-0.00008943,0.00054921,-0.00007342,-0.00001026,-0.0000129 2,0.00019021,-0.00016965,-0.00861822,0.05655429||0.00000446,0.,0.00006 157,0.00005574,0.00008235,0.00001449,0.00005574,-0.00008235,0.00001448 ,-0.00001030,0.,0.00000278,0.00000849,0.00000702,-0.00000508,0.0000084 9,-0.00000702,-0.00000508,-0.00001584,0.,-0.00002475,-0.00004513,-0.00 001186,-0.00004396,-0.00004513,0.00001186,-0.00004397,-0.00000141,-0.0 0004369,-0.00002131,-0.00000212,0.00002421,0.00005879,-0.00000211,-0.0 0002421,0.00005879,-0.00000142,0.00004369,-0.00002131,-0.00000116,0.00 001099,-0.00000554,-0.00000116,-0.00001099,-0.00000554,0.00001163,0.00 003178,-0.00001112,-0.00000307,-0.00000270,-0.00000440,-0.00000977,-0. 00000329,0.00000365,0.00001163,-0.00003178,-0.00001112,-0.00000307,0.0 0000271,-0.00000440,-0.00000977,0.00000329,0.00000365,-0.00000236,0.00 001526,-0.00000531,-0.00000236,-0.00001526,-0.00000531|||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 44 minutes 26.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 18:18:21 2018.