Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8788. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Mar-2018 ****************************************** %chk=H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo Product\ExoProd(2) _aps315.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 0.70154 -0.77734 1.43351 C 0.81675 -1.30388 -0.01586 C 0.81673 1.30388 -0.01581 C 0.70152 0.77728 1.43354 H -0.20755 -1.17689 1.89466 H 1.54838 -1.16843 2.00612 H -0.20758 1.17679 1.89469 H 1.54834 1.16836 2.0062 C -0.44761 -0.76914 -0.83773 H -0.42168 -1.17735 -1.85279 C -0.44761 0.76917 -0.83771 H -0.42164 1.17741 -1.85275 H 0.84088 2.39745 -0.03835 H 0.84091 -2.39745 -0.03845 C 2.01864 0.66978 -0.66952 H 2.82389 1.27579 -1.07651 C 2.01864 -0.66974 -0.66956 H 2.8239 -1.27572 -1.07657 O -1.68558 -1.14493 -0.25634 O -1.6856 1.14493 -0.25635 C -2.29028 -0.00001 0.30777 H -2.16956 0. 1.40389 H -3.35882 -0.00001 0.05958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5463 estimate D2E/DX2 ! ! R2 R(1,4) 1.5546 estimate D2E/DX2 ! ! R3 R(1,5) 1.0949 estimate D2E/DX2 ! ! R4 R(1,6) 1.0945 estimate D2E/DX2 ! ! R5 R(2,9) 1.6 estimate D2E/DX2 ! ! R6 R(2,14) 1.0941 estimate D2E/DX2 ! ! R7 R(2,17) 1.508 estimate D2E/DX2 ! ! R8 R(3,4) 1.5463 estimate D2E/DX2 ! ! R9 R(3,11) 1.6 estimate D2E/DX2 ! ! R10 R(3,13) 1.0941 estimate D2E/DX2 ! ! R11 R(3,15) 1.508 estimate D2E/DX2 ! ! R12 R(4,7) 1.0949 estimate D2E/DX2 ! ! R13 R(4,8) 1.0945 estimate D2E/DX2 ! ! R14 R(9,10) 1.0944 estimate D2E/DX2 ! ! R15 R(9,11) 1.5383 estimate D2E/DX2 ! ! R16 R(9,19) 1.4184 estimate D2E/DX2 ! ! R17 R(11,12) 1.0944 estimate D2E/DX2 ! ! R18 R(11,20) 1.4184 estimate D2E/DX2 ! ! R19 R(15,16) 1.0869 estimate D2E/DX2 ! ! R20 R(15,17) 1.3395 estimate D2E/DX2 ! ! R21 R(17,18) 1.0869 estimate D2E/DX2 ! ! R22 R(19,21) 1.4123 estimate D2E/DX2 ! ! R23 R(20,21) 1.4124 estimate D2E/DX2 ! ! R24 R(21,22) 1.1027 estimate D2E/DX2 ! ! R25 R(21,23) 1.097 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.909 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4131 estimate D2E/DX2 ! ! A3 A(2,1,6) 108.1222 estimate D2E/DX2 ! ! A4 A(4,1,5) 111.4024 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.9353 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.9578 estimate D2E/DX2 ! ! A7 A(1,2,9) 107.9857 estimate D2E/DX2 ! ! A8 A(1,2,14) 111.183 estimate D2E/DX2 ! ! A9 A(1,2,17) 108.8138 estimate D2E/DX2 ! ! A10 A(9,2,14) 109.9319 estimate D2E/DX2 ! ! A11 A(9,2,17) 105.4629 estimate D2E/DX2 ! ! A12 A(14,2,17) 113.1897 estimate D2E/DX2 ! ! A13 A(4,3,11) 107.9857 estimate D2E/DX2 ! ! A14 A(4,3,13) 111.1832 estimate D2E/DX2 ! ! A15 A(4,3,15) 108.8141 estimate D2E/DX2 ! ! A16 A(11,3,13) 109.9313 estimate D2E/DX2 ! ! A17 A(11,3,15) 105.4627 estimate D2E/DX2 ! ! A18 A(13,3,15) 113.1899 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.9089 estimate D2E/DX2 ! ! A20 A(1,4,7) 111.4024 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.9352 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.4129 estimate D2E/DX2 ! ! A23 A(3,4,8) 108.123 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.9574 estimate D2E/DX2 ! ! A25 A(2,9,10) 109.4541 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.524 estimate D2E/DX2 ! ! A27 A(2,9,19) 112.9926 estimate D2E/DX2 ! ! A28 A(10,9,11) 111.9026 estimate D2E/DX2 ! ! A29 A(10,9,19) 107.5803 estimate D2E/DX2 ! ! A30 A(11,9,19) 105.3629 estimate D2E/DX2 ! ! A31 A(3,11,9) 109.5241 estimate D2E/DX2 ! ! A32 A(3,11,12) 109.453 estimate D2E/DX2 ! ! A33 A(3,11,20) 112.9938 estimate D2E/DX2 ! ! A34 A(9,11,12) 111.9023 estimate D2E/DX2 ! ! A35 A(9,11,20) 105.363 estimate D2E/DX2 ! ! A36 A(12,11,20) 107.5805 estimate D2E/DX2 ! ! A37 A(3,15,16) 121.224 estimate D2E/DX2 ! ! A38 A(3,15,17) 114.8666 estimate D2E/DX2 ! ! A39 A(16,15,17) 123.8864 estimate D2E/DX2 ! ! A40 A(2,17,15) 114.8666 estimate D2E/DX2 ! ! A41 A(2,17,18) 121.2238 estimate D2E/DX2 ! ! A42 A(15,17,18) 123.8866 estimate D2E/DX2 ! ! A43 A(9,19,21) 108.8225 estimate D2E/DX2 ! ! A44 A(11,20,21) 108.8225 estimate D2E/DX2 ! ! A45 A(19,21,20) 108.3195 estimate D2E/DX2 ! ! A46 A(19,21,22) 110.4962 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.0674 estimate D2E/DX2 ! ! A48 A(20,21,22) 110.4961 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.0665 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.3618 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -60.5746 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 178.7482 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 53.4255 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 62.0505 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -58.6267 estimate D2E/DX2 ! ! D6 D(5,1,2,17) 176.0506 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 178.2009 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 57.5237 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -67.799 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.0006 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 121.4413 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -119.5233 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -121.4428 estimate D2E/DX2 ! ! D14 D(5,1,4,7) -0.0009 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 119.0345 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 119.5213 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -119.0369 estimate D2E/DX2 ! ! D18 D(6,1,4,8) -0.0015 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -176.6436 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 60.3319 estimate D2E/DX2 ! ! D21 D(1,2,9,19) -56.7855 estimate D2E/DX2 ! ! D22 D(14,2,9,10) -55.1875 estimate D2E/DX2 ! ! D23 D(14,2,9,11) -178.212 estimate D2E/DX2 ! ! D24 D(14,2,9,19) 64.6706 estimate D2E/DX2 ! ! D25 D(17,2,9,10) 67.1503 estimate D2E/DX2 ! ! D26 D(17,2,9,11) -55.8742 estimate D2E/DX2 ! ! D27 D(17,2,9,19) -172.9916 estimate D2E/DX2 ! ! D28 D(1,2,17,15) -56.3294 estimate D2E/DX2 ! ! D29 D(1,2,17,18) 121.993 estimate D2E/DX2 ! ! D30 D(9,2,17,15) 59.3099 estimate D2E/DX2 ! ! D31 D(9,2,17,18) -122.3677 estimate D2E/DX2 ! ! D32 D(14,2,17,15) 179.5284 estimate D2E/DX2 ! ! D33 D(14,2,17,18) -2.1492 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 60.5753 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -62.0496 estimate D2E/DX2 ! ! D36 D(11,3,4,8) -178.1999 estimate D2E/DX2 ! ! D37 D(13,3,4,1) -178.748 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 58.627 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -57.5232 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -53.4248 estimate D2E/DX2 ! ! D41 D(15,3,4,7) -176.0498 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 67.8 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -60.3314 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 176.6451 estimate D2E/DX2 ! ! D45 D(4,3,11,20) 56.7868 estimate D2E/DX2 ! ! D46 D(13,3,11,9) 178.2126 estimate D2E/DX2 ! ! D47 D(13,3,11,12) 55.1891 estimate D2E/DX2 ! ! D48 D(13,3,11,20) -64.6692 estimate D2E/DX2 ! ! D49 D(15,3,11,9) 55.875 estimate D2E/DX2 ! ! D50 D(15,3,11,12) -67.1485 estimate D2E/DX2 ! ! D51 D(15,3,11,20) 172.9932 estimate D2E/DX2 ! ! D52 D(4,3,15,16) -121.9928 estimate D2E/DX2 ! ! D53 D(4,3,15,17) 56.3299 estimate D2E/DX2 ! ! D54 D(11,3,15,16) 122.3678 estimate D2E/DX2 ! ! D55 D(11,3,15,17) -59.3096 estimate D2E/DX2 ! ! D56 D(13,3,15,16) 2.15 estimate D2E/DX2 ! ! D57 D(13,3,15,17) -179.5274 estimate D2E/DX2 ! ! D58 D(2,9,11,3) -0.0006 estimate D2E/DX2 ! ! D59 D(2,9,11,12) 121.5601 estimate D2E/DX2 ! ! D60 D(2,9,11,20) -121.8201 estimate D2E/DX2 ! ! D61 D(10,9,11,3) -121.5627 estimate D2E/DX2 ! ! D62 D(10,9,11,12) -0.002 estimate D2E/DX2 ! ! D63 D(10,9,11,20) 116.6178 estimate D2E/DX2 ! ! D64 D(19,9,11,3) 121.8176 estimate D2E/DX2 ! ! D65 D(19,9,11,12) -116.6218 estimate D2E/DX2 ! ! D66 D(19,9,11,20) -0.002 estimate D2E/DX2 ! ! D67 D(2,9,19,21) 108.6104 estimate D2E/DX2 ! ! D68 D(10,9,19,21) -130.4615 estimate D2E/DX2 ! ! D69 D(11,9,19,21) -10.9329 estimate D2E/DX2 ! ! D70 D(3,11,20,21) -108.608 estimate D2E/DX2 ! ! D71 D(9,11,20,21) 10.936 estimate D2E/DX2 ! ! D72 D(12,11,20,21) 130.4644 estimate D2E/DX2 ! ! D73 D(3,15,17,2) -0.0003 estimate D2E/DX2 ! ! D74 D(3,15,17,18) -178.2722 estimate D2E/DX2 ! ! D75 D(16,15,17,2) 178.2718 estimate D2E/DX2 ! ! D76 D(16,15,17,18) -0.0001 estimate D2E/DX2 ! ! D77 D(9,19,21,20) 18.2021 estimate D2E/DX2 ! ! D78 D(9,19,21,22) -102.9646 estimate D2E/DX2 ! ! D79 D(9,19,21,23) 136.791 estimate D2E/DX2 ! ! D80 D(11,20,21,19) -18.2035 estimate D2E/DX2 ! ! D81 D(11,20,21,22) 102.9633 estimate D2E/DX2 ! ! D82 D(11,20,21,23) -136.7929 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701539 -0.777335 1.433506 2 6 0 0.816747 -1.303876 -0.015865 3 6 0 0.816735 1.303878 -0.015806 4 6 0 0.701523 0.777276 1.433540 5 1 0 -0.207546 -1.176889 1.894656 6 1 0 1.548378 -1.168427 2.006125 7 1 0 -0.207578 1.176792 1.894693 8 1 0 1.548340 1.168359 2.006198 9 6 0 -0.447606 -0.769139 -0.837734 10 1 0 -0.421676 -1.177352 -1.852786 11 6 0 -0.447608 0.769166 -0.837706 12 1 0 -0.421643 1.177411 -1.852746 13 1 0 0.840878 2.397451 -0.038354 14 1 0 0.840909 -2.397448 -0.038455 15 6 0 2.018638 0.669784 -0.669522 16 1 0 2.823893 1.275786 -1.076507 17 6 0 2.018643 -0.669739 -0.669556 18 1 0 2.823900 -1.275717 -1.076572 19 8 0 -1.685583 -1.144928 -0.256342 20 8 0 -1.685598 1.144929 -0.256347 21 6 0 -2.290282 -0.000007 0.307774 22 1 0 -2.169556 -0.000004 1.403893 23 1 0 -3.358819 -0.000006 0.059577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546348 0.000000 3 C 2.538745 2.607754 0.000000 4 C 1.554611 2.538748 1.546346 0.000000 5 H 1.094869 2.171495 3.294423 2.204041 0.000000 6 H 1.094524 2.154547 3.276553 2.197903 1.759479 7 H 2.204042 3.294417 2.171491 1.094870 2.353681 8 H 2.197902 3.276570 2.154556 1.094524 2.931854 9 C 2.545414 1.600000 2.563498 2.978352 2.773056 10 H 3.495903 2.219004 3.326358 3.985233 3.753554 11 C 2.978357 2.563497 1.600000 2.545413 3.363118 12 H 3.985225 3.326338 2.218991 3.495896 4.430755 13 H 3.502150 3.701474 1.094072 2.193367 4.196621 14 H 2.193367 1.094072 3.701474 3.502152 2.515142 15 C 2.872565 2.401488 1.507976 2.483791 3.865373 16 H 3.875546 3.436314 2.270366 3.324651 4.902351 17 C 2.483789 1.507978 2.401486 2.872572 3.433410 18 H 3.324649 2.270365 3.436313 3.875555 4.245895 19 O 2.947722 2.518878 3.509431 3.499835 2.610059 20 O 3.499875 3.509445 2.518888 2.947751 3.493178 21 C 3.289757 3.385032 3.385022 3.289744 2.870720 22 H 2.974610 3.554405 3.554376 2.974582 2.339955 23 H 4.356424 4.375056 4.375048 4.356411 3.831852 6 7 8 9 10 6 H 0.000000 7 H 2.931868 0.000000 8 H 2.336786 1.759475 0.000000 9 C 3.497272 3.363096 3.978146 0.000000 10 H 4.332711 4.430737 4.926974 1.094368 0.000000 11 C 3.978140 2.773045 3.497278 1.538305 2.195448 12 H 4.926949 3.753548 4.332709 2.195446 2.354763 13 H 4.170844 2.515142 2.488245 3.510911 4.203026 14 H 2.488234 4.196615 4.170856 2.224973 2.524787 15 C 3.280130 3.433408 2.762107 2.860272 3.281335 16 H 4.135666 4.245898 3.337910 3.865415 4.141764 17 C 2.762084 3.865373 3.280160 2.473974 2.759141 18 H 3.337887 4.902354 4.135702 3.319099 3.338554 19 O 3.946874 3.493112 4.574783 1.418387 2.036454 20 O 4.574822 2.610083 3.946899 2.352508 3.088544 21 C 4.357168 2.870683 4.357148 2.302001 3.089636 22 H 3.943467 2.339891 3.943424 2.929432 3.879071 23 H 5.406925 3.831817 5.406905 3.141957 3.697308 11 12 13 14 15 11 C 0.000000 12 H 1.094369 0.000000 13 H 2.224966 2.524773 0.000000 14 H 3.510914 4.203011 4.794899 0.000000 15 C 2.473971 2.759108 2.184108 3.345624 0.000000 16 H 3.319097 3.338522 2.503646 4.301445 1.086881 17 C 2.860265 3.281295 3.345624 2.184107 1.339523 18 H 3.865406 4.141718 4.301446 2.503642 2.144554 19 O 2.352514 3.088577 4.356486 2.828329 4.145498 20 O 1.418378 2.036450 2.828323 4.356506 3.757372 21 C 2.301999 3.089656 3.958759 3.958782 4.468839 22 H 2.929419 3.879073 4.109815 4.109866 4.721084 23 H 3.141957 3.697336 4.836822 4.836843 5.467838 16 17 18 19 20 16 H 0.000000 17 C 2.144552 0.000000 18 H 2.551503 1.086881 0.000000 19 O 5.183426 3.757372 4.585337 0.000000 20 O 4.585335 4.145499 5.183422 2.289857 0.000000 21 C 5.449648 4.468842 5.449652 1.412350 1.412357 22 H 5.719664 4.721096 5.719681 2.073996 2.074002 23 H 6.414379 5.467840 6.414381 2.051919 2.051914 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096984 1.794863 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707501 -0.777336 1.430573 2 6 0 0.816674 -1.303876 -0.019265 3 6 0 0.816662 1.303878 -0.019205 4 6 0 0.707484 0.777275 1.430608 5 1 0 -0.199657 -1.176891 1.895503 6 1 0 1.556716 -1.168428 1.999661 7 1 0 -0.199689 1.176790 1.895541 8 1 0 1.556678 1.168358 1.999736 9 6 0 -0.451089 -0.769139 -0.835864 10 1 0 -0.429385 -1.177351 -1.851015 11 6 0 -0.451092 0.769166 -0.835835 12 1 0 -0.429352 1.177412 -1.850974 13 1 0 0.840710 2.397451 -0.041852 14 1 0 0.840742 -2.397448 -0.041956 15 6 0 2.015833 0.669785 -0.677919 16 1 0 2.819387 1.275787 -1.088252 17 6 0 2.015838 -0.669738 -0.677954 18 1 0 2.819394 -1.275716 -1.088319 19 8 0 -1.686635 -1.144928 -0.249324 20 8 0 -1.686651 1.144929 -0.249327 21 6 0 -2.288981 -0.000008 0.317305 22 1 0 -2.163693 -0.000006 1.412912 23 1 0 -3.358542 -0.000007 0.073559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051008 1.1759624 1.0786684 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.336982250902 -1.468952103402 2.703390397675 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.336982250902 -1.468952103402 2.703390397675 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.336982250902 -1.468952103402 2.703390397675 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.336982250902 -1.468952103402 2.703390397675 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.543290314241 -2.463968094347 -0.036406186941 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 1.543290314241 -2.463968094347 -0.036406186941 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 1.543290314241 -2.463968094347 -0.036406186941 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.543290314241 -2.463968094347 -0.036406186941 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.543266747828 2.463972957580 -0.036291865470 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 1.543266747828 2.463972957580 -0.036291865470 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 1.543266747828 2.463972957580 -0.036291865470 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.543266747828 2.463972957580 -0.036291865470 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.336951511482 1.468836929715 2.703456854141 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.336951511482 1.468836929715 2.703456854141 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.336951511482 1.468836929715 2.703456854141 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.336951511482 1.468836929715 2.703456854141 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.377296635175 -2.224000811106 3.581980983950 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.377296635175 -2.224000811106 3.581980983950 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 2.941766968427 -2.208009216298 3.778811789399 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 2.941766968427 -2.208009216298 3.778811789399 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.377357982919 2.223811683003 3.582054304772 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.377357982919 2.223811683003 3.582054304772 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.941694574009 2.207876354745 3.778953164362 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.941694574009 2.207876354745 3.778953164362 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -0.852435180548 -1.453461752293 -1.579553103169 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 C9 Shell 26 SP 3 bf 70 - 73 -0.852435180548 -1.453461752293 -1.579553103169 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 C9 Shell 27 SP 1 bf 74 - 77 -0.852435180548 -1.453461752293 -1.579553103169 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -0.852435180548 -1.453461752293 -1.579553103169 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.811419876286 -2.224871156873 -3.497911302244 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.811419876286 -2.224871156873 -3.497911302244 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -0.852439451169 1.453513236442 -1.579499250979 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 32 SP 3 bf 87 - 90 -0.852439451169 1.453513236442 -1.579499250979 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 33 SP 1 bf 91 - 94 -0.852439451169 1.453513236442 -1.579499250979 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -0.852439451169 1.453513236442 -1.579499250979 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.811358317861 2.224985850867 -3.497833956240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.811358317861 2.224985850867 -3.497833956240 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.588712090288 4.530526476142 -0.079089502487 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.588712090288 4.530526476142 -0.079089502487 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.588772316234 -4.530519638628 -0.079286268194 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.588772316234 -4.530519638628 -0.079286268194 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 3.809372553157 1.265709959302 -1.281081375012 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 3.809372553157 1.265709959302 -1.281081375012 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 3.809372553157 1.265709959302 -1.281081375012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 3.809372553157 1.265709959302 -1.281081375012 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 5.327868870330 2.410888723206 -2.056498760259 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 5.327868870330 2.410888723206 -2.056498760259 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.809382399025 -1.265621659351 -1.281147457102 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 C17 Shell 48 SP 3 bf 125 - 128 3.809382399025 -1.265621659351 -1.281147457102 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 C17 Shell 49 SP 1 bf 129 - 132 3.809382399025 -1.265621659351 -1.281147457102 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.809382399025 -1.265621659351 -1.281147457102 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.327882853240 -2.410753173938 -2.056625061024 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.327882853240 -2.410753173938 -2.056625061024 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.187278771119 -2.163601141812 -0.471153665761 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.187278771119 -2.163601141812 -0.471153665761 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.187278771119 -2.163601141812 -0.471153665761 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.187278771119 -2.163601141812 -0.471153665761 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.187308292522 2.163601471657 -0.471159931895 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 O20 Shell 58 SP 3 bf 157 - 160 -3.187308292522 2.163601471657 -0.471159931895 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 O20 Shell 59 SP 1 bf 161 - 164 -3.187308292522 2.163601471657 -0.471159931895 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.187308292522 2.163601471657 -0.471159931895 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.325547230162 -0.000015065252 0.599620340260 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 C21 Shell 62 SP 3 bf 172 - 175 -4.325547230162 -0.000015065252 0.599620340260 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 C21 Shell 63 SP 1 bf 176 - 179 -4.325547230162 -0.000015065252 0.599620340260 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.325547230162 -0.000015065252 0.599620340260 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.088787330635 -0.000010800098 2.670017400689 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 -4.088787330635 -0.000010800098 2.670017400689 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.346724509064 -0.000013380138 0.139005868095 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 -6.346724509064 -0.000013380138 0.139005868095 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 675.8381813311 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.37D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.582817276 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15364 -19.15364 -10.27749 -10.23916 -10.23896 Alpha occ. eigenvalues -- -10.19280 -10.19277 -10.18339 -10.18254 -10.18198 Alpha occ. eigenvalues -- -10.18180 -1.08656 -0.99568 -0.85864 -0.75352 Alpha occ. eigenvalues -- -0.74533 -0.74050 -0.63993 -0.61726 -0.59390 Alpha occ. eigenvalues -- -0.58855 -0.52748 -0.50920 -0.49489 -0.48804 Alpha occ. eigenvalues -- -0.44793 -0.43717 -0.43297 -0.40424 -0.40223 Alpha occ. eigenvalues -- -0.39372 -0.38640 -0.37935 -0.35068 -0.33822 Alpha occ. eigenvalues -- -0.32357 -0.30836 -0.30288 -0.26233 -0.25856 Alpha occ. eigenvalues -- -0.23457 Alpha virt. eigenvalues -- 0.01301 0.08174 0.10201 0.10995 0.13294 Alpha virt. eigenvalues -- 0.13574 0.13720 0.14590 0.15350 0.17261 Alpha virt. eigenvalues -- 0.17349 0.17791 0.19608 0.20502 0.20990 Alpha virt. eigenvalues -- 0.21933 0.22274 0.22784 0.23987 0.24646 Alpha virt. eigenvalues -- 0.26065 0.27503 0.31886 0.34294 0.40006 Alpha virt. eigenvalues -- 0.42197 0.48843 0.49829 0.51882 0.53652 Alpha virt. eigenvalues -- 0.55261 0.55371 0.56170 0.59193 0.59211 Alpha virt. eigenvalues -- 0.61281 0.62266 0.63426 0.64183 0.66645 Alpha virt. eigenvalues -- 0.67408 0.67813 0.71216 0.71319 0.76589 Alpha virt. eigenvalues -- 0.78436 0.80764 0.80899 0.82499 0.83226 Alpha virt. eigenvalues -- 0.84642 0.84937 0.85098 0.86543 0.86939 Alpha virt. eigenvalues -- 0.87955 0.90112 0.91527 0.92274 0.93065 Alpha virt. eigenvalues -- 0.93884 0.94923 0.96689 1.02623 1.03266 Alpha virt. eigenvalues -- 1.08781 1.10458 1.10977 1.15929 1.17127 Alpha virt. eigenvalues -- 1.19814 1.21203 1.25665 1.30377 1.33177 Alpha virt. eigenvalues -- 1.37007 1.38522 1.48452 1.48492 1.52478 Alpha virt. eigenvalues -- 1.57923 1.61271 1.62392 1.63484 1.66456 Alpha virt. eigenvalues -- 1.68427 1.71849 1.74725 1.75914 1.76946 Alpha virt. eigenvalues -- 1.77936 1.83604 1.84352 1.88438 1.88679 Alpha virt. eigenvalues -- 1.92314 1.92762 1.99189 2.00918 2.01072 Alpha virt. eigenvalues -- 2.01710 2.05067 2.05317 2.07669 2.09557 Alpha virt. eigenvalues -- 2.12503 2.13022 2.18800 2.21237 2.22290 Alpha virt. eigenvalues -- 2.23846 2.26170 2.30793 2.36120 2.37328 Alpha virt. eigenvalues -- 2.39346 2.41343 2.44518 2.45545 2.47038 Alpha virt. eigenvalues -- 2.49343 2.55828 2.57072 2.61828 2.66860 Alpha virt. eigenvalues -- 2.67055 2.68565 2.69106 2.72433 2.77525 Alpha virt. eigenvalues -- 2.81952 2.82306 2.86945 2.90008 2.92394 Alpha virt. eigenvalues -- 2.99105 3.15333 4.02417 4.16516 4.21777 Alpha virt. eigenvalues -- 4.26512 4.27505 4.41058 4.42600 4.55428 Alpha virt. eigenvalues -- 4.56292 4.70363 5.03166 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15364 -19.15364 -10.27749 -10.23916 -10.23896 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00010 0.00016 2 2S -0.00001 -0.00007 -0.00012 -0.00019 0.00044 3 2PX 0.00005 -0.00001 0.00010 0.00012 -0.00015 4 2PY 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 5 2PZ 0.00003 -0.00002 0.00000 0.00015 -0.00027 6 3S 0.00017 0.00038 0.00103 -0.00002 -0.00064 7 3PX -0.00018 -0.00007 -0.00030 -0.00055 0.00164 8 3PY 0.00010 -0.00004 -0.00011 0.00016 -0.00103 9 3PZ -0.00024 -0.00004 -0.00052 -0.00017 0.00031 10 4XX -0.00003 -0.00001 -0.00008 -0.00006 0.00011 11 4YY -0.00002 -0.00002 -0.00006 -0.00010 0.00013 12 4ZZ -0.00001 -0.00002 0.00000 -0.00007 0.00016 13 4XY -0.00001 0.00000 0.00004 -0.00001 0.00008 14 4XZ -0.00003 0.00002 -0.00002 0.00004 -0.00005 15 4YZ 0.00000 0.00000 0.00002 0.00001 0.00007 16 2 C 1S 0.00000 0.00001 0.00005 0.00096 -0.00089 17 2S 0.00000 0.00003 0.00021 -0.00024 0.00063 18 2PX 0.00003 -0.00005 0.00000 0.00005 0.00024 19 2PY -0.00001 0.00000 0.00004 -0.00006 0.00005 20 2PZ 0.00000 0.00001 0.00003 -0.00002 0.00025 21 3S -0.00057 0.00016 -0.00128 0.00314 -0.00662 22 3PX -0.00013 0.00026 0.00031 -0.00173 0.00238 23 3PY -0.00024 0.00005 -0.00080 0.00067 -0.00227 24 3PZ -0.00001 -0.00027 -0.00062 -0.00041 0.00016 25 4XX -0.00003 0.00000 0.00002 -0.00022 0.00013 26 4YY -0.00002 0.00002 0.00003 -0.00014 0.00025 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 0.00025 28 4XY -0.00002 0.00003 0.00003 -0.00002 0.00007 29 4XZ 0.00002 0.00000 0.00004 -0.00005 0.00004 30 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00000 31 3 C 1S 0.00000 0.00001 0.00005 0.00096 0.00090 32 2S 0.00000 0.00003 0.00021 -0.00024 -0.00063 33 2PX -0.00003 -0.00005 0.00000 0.00006 -0.00024 34 2PY -0.00001 0.00000 -0.00004 0.00006 0.00005 35 2PZ 0.00000 0.00001 0.00003 -0.00002 -0.00025 36 3S 0.00057 0.00014 -0.00128 0.00312 0.00662 37 3PX 0.00014 0.00026 0.00031 -0.00173 -0.00238 38 3PY -0.00024 -0.00004 0.00080 -0.00066 -0.00228 39 3PZ 0.00000 -0.00027 -0.00062 -0.00041 -0.00016 40 4XX 0.00003 0.00000 0.00002 -0.00022 -0.00013 41 4YY 0.00002 0.00002 0.00003 -0.00014 -0.00025 42 4ZZ 0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY -0.00002 -0.00003 -0.00003 0.00002 0.00007 44 4XZ -0.00002 0.00000 0.00004 -0.00005 -0.00004 45 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00000 46 4 C 1S 0.00001 -0.00001 -0.00005 -0.00010 -0.00016 47 2S 0.00001 -0.00007 -0.00012 -0.00019 -0.00044 48 2PX -0.00005 -0.00001 0.00010 0.00012 0.00015 49 2PY 0.00000 0.00003 0.00004 0.00004 -0.00004 50 2PZ -0.00003 -0.00002 0.00000 0.00015 0.00027 51 3S -0.00015 0.00038 0.00103 -0.00002 0.00064 52 3PX 0.00018 -0.00008 -0.00030 -0.00055 -0.00164 53 3PY 0.00010 0.00003 0.00011 -0.00015 -0.00103 54 3PZ 0.00023 -0.00005 -0.00052 -0.00017 -0.00031 55 4XX 0.00003 -0.00002 -0.00008 -0.00006 -0.00011 56 4YY 0.00001 -0.00002 -0.00006 -0.00009 -0.00014 57 4ZZ 0.00001 -0.00002 0.00000 -0.00007 -0.00016 58 4XY -0.00001 0.00000 -0.00004 0.00001 0.00008 59 4XZ 0.00003 0.00002 -0.00002 0.00004 0.00005 60 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00007 61 5 H 1S -0.00008 0.00003 -0.00009 -0.00001 0.00019 62 2S 0.00009 -0.00018 -0.00016 -0.00040 0.00046 63 6 H 1S 0.00003 -0.00002 0.00000 0.00003 -0.00010 64 2S 0.00013 -0.00002 0.00017 0.00049 -0.00099 65 7 H 1S 0.00008 0.00002 -0.00009 -0.00001 -0.00019 66 2S -0.00010 -0.00017 -0.00016 -0.00040 -0.00046 67 8 H 1S -0.00003 -0.00002 0.00000 0.00003 0.00010 68 2S -0.00013 -0.00001 0.00017 0.00049 0.00099 69 9 C 1S -0.00001 0.00000 -0.00016 0.70301 -0.70179 70 2S -0.00012 0.00020 -0.00040 0.03510 -0.03644 71 2PX 0.00025 -0.00020 -0.00002 -0.00045 0.00033 72 2PY 0.00009 -0.00010 -0.00015 0.00008 0.00002 73 2PZ -0.00011 0.00008 0.00000 0.00043 -0.00050 74 3S 0.00174 -0.00130 0.00129 -0.01027 0.02593 75 3PX -0.00126 0.00068 -0.00073 -0.00032 0.00024 76 3PY -0.00026 0.00039 0.00048 0.00059 0.00522 77 3PZ 0.00057 -0.00018 0.00090 -0.00145 0.00467 78 4XX -0.00016 0.00010 0.00011 -0.00615 0.00587 79 4YY -0.00010 0.00001 -0.00006 -0.00643 0.00578 80 4ZZ -0.00004 0.00001 -0.00005 -0.00609 0.00569 81 4XY -0.00006 0.00007 -0.00004 0.00008 0.00000 82 4XZ 0.00006 -0.00005 -0.00015 -0.00011 0.00008 83 4YZ 0.00002 -0.00005 0.00001 0.00011 0.00003 84 10 H 1S -0.00006 0.00008 0.00005 -0.00020 -0.00014 85 2S 0.00002 0.00009 0.00024 0.00148 -0.00095 86 11 C 1S 0.00001 0.00000 -0.00016 0.70142 0.70338 87 2S 0.00013 0.00019 -0.00040 0.03502 0.03652 88 2PX -0.00026 -0.00019 -0.00002 -0.00045 -0.00033 89 2PY 0.00009 0.00009 0.00015 -0.00008 0.00002 90 2PZ 0.00011 0.00008 0.00000 0.00042 0.00051 91 3S -0.00178 -0.00125 0.00129 -0.01021 -0.02596 92 3PX 0.00128 0.00064 -0.00073 -0.00032 -0.00024 93 3PY -0.00027 -0.00038 -0.00048 -0.00060 0.00522 94 3PZ -0.00058 -0.00016 0.00090 -0.00144 -0.00467 95 4XX 0.00016 0.00010 0.00011 -0.00614 -0.00588 96 4YY 0.00010 0.00001 -0.00006 -0.00642 -0.00580 97 4ZZ 0.00004 0.00001 -0.00005 -0.00607 -0.00570 98 4XY -0.00006 -0.00007 0.00004 -0.00008 0.00000 99 4XZ -0.00006 -0.00005 -0.00015 -0.00011 -0.00008 100 4YZ 0.00002 0.00004 -0.00001 -0.00011 0.00003 101 12 H 1S 0.00007 0.00008 0.00005 -0.00020 0.00014 102 2S -0.00002 0.00009 0.00024 0.00147 0.00095 103 13 H 1S 0.00001 0.00001 0.00000 -0.00014 -0.00010 104 2S 0.00005 0.00002 -0.00026 0.00015 0.00020 105 14 H 1S -0.00001 0.00001 0.00000 -0.00014 0.00010 106 2S -0.00005 0.00002 -0.00026 0.00015 -0.00020 107 15 C 1S 0.00003 0.00002 -0.00003 -0.00009 -0.00008 108 2S 0.00012 0.00009 -0.00009 -0.00021 -0.00021 109 2PX -0.00003 -0.00002 0.00002 0.00007 0.00009 110 2PY 0.00001 -0.00002 0.00005 0.00002 -0.00004 111 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00011 112 3S -0.00107 -0.00046 0.00016 0.00054 -0.00023 113 3PX 0.00062 0.00025 -0.00033 -0.00021 -0.00007 114 3PY 0.00030 -0.00007 -0.00029 0.00010 0.00053 115 3PZ -0.00021 -0.00005 0.00014 0.00007 0.00003 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 117 4YY 0.00003 0.00002 -0.00002 -0.00005 -0.00014 118 4ZZ 0.00005 0.00006 -0.00003 -0.00011 -0.00012 119 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 120 4XZ 0.00001 0.00001 -0.00002 0.00004 0.00006 121 4YZ -0.00001 -0.00001 0.00000 0.00006 0.00003 122 16 H 1S -0.00002 0.00001 0.00004 0.00001 -0.00001 123 2S -0.00018 -0.00004 0.00018 0.00000 -0.00006 124 17 C 1S -0.00002 0.00002 -0.00003 -0.00009 0.00008 125 2S -0.00011 0.00009 -0.00009 -0.00022 0.00021 126 2PX 0.00003 -0.00002 0.00002 0.00007 -0.00009 127 2PY 0.00001 0.00002 -0.00005 -0.00002 -0.00004 128 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 129 3S 0.00106 -0.00049 0.00016 0.00054 0.00024 130 3PX -0.00061 0.00027 -0.00033 -0.00021 0.00007 131 3PY 0.00030 0.00006 0.00029 -0.00010 0.00053 132 3PZ 0.00021 -0.00005 0.00014 0.00007 -0.00003 133 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 134 4YY -0.00003 0.00003 -0.00002 -0.00005 0.00014 135 4ZZ -0.00005 0.00006 -0.00003 -0.00011 0.00012 136 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 137 4XZ -0.00001 0.00001 -0.00002 0.00004 -0.00006 138 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00003 139 18 H 1S 0.00002 0.00001 0.00004 0.00001 0.00001 140 2S 0.00018 -0.00005 0.00018 0.00000 0.00006 141 19 O 1S -0.69107 0.71264 -0.00008 -0.00006 0.00019 142 2S -0.01786 0.01850 -0.00002 -0.00009 0.00065 143 2PX -0.00023 0.00023 0.00010 -0.00009 0.00007 144 2PY -0.00059 0.00058 -0.00001 0.00001 0.00002 145 2PZ -0.00002 0.00004 -0.00006 0.00006 0.00000 146 3S -0.00941 0.00952 0.00128 0.00102 -0.00552 147 3PX -0.00034 0.00021 -0.00062 0.00052 -0.00145 148 3PY -0.00022 0.00039 -0.00029 -0.00044 -0.00059 149 3PZ 0.00007 -0.00009 0.00034 -0.00027 0.00006 150 4XX 0.00577 -0.00592 -0.00017 -0.00035 0.00054 151 4YY 0.00576 -0.00601 -0.00050 -0.00004 0.00049 152 4ZZ 0.00575 -0.00591 0.00000 -0.00016 0.00042 153 4XY -0.00001 0.00000 0.00016 -0.00008 0.00010 154 4XZ -0.00001 0.00004 0.00018 0.00023 -0.00030 155 4YZ 0.00002 -0.00002 -0.00021 0.00002 -0.00009 156 20 O 1S 0.71263 0.69108 -0.00008 -0.00006 -0.00019 157 2S 0.01841 0.01794 -0.00002 -0.00009 -0.00065 158 2PX 0.00023 0.00022 0.00010 -0.00009 -0.00007 159 2PY -0.00061 -0.00056 0.00001 -0.00001 0.00002 160 2PZ 0.00002 0.00004 -0.00006 0.00006 0.00000 161 3S 0.00970 0.00922 0.00128 0.00101 0.00552 162 3PX 0.00035 0.00020 -0.00063 0.00052 0.00145 163 3PY -0.00023 -0.00038 0.00029 0.00044 -0.00059 164 3PZ -0.00007 -0.00009 0.00034 -0.00027 -0.00006 165 4XX -0.00595 -0.00574 -0.00017 -0.00035 -0.00054 166 4YY -0.00594 -0.00583 -0.00050 -0.00004 -0.00049 167 4ZZ -0.00593 -0.00573 0.00000 -0.00016 -0.00042 168 4XY -0.00001 0.00000 -0.00016 0.00008 0.00010 169 4XZ 0.00001 0.00004 0.00018 0.00023 0.00030 170 4YZ 0.00002 0.00002 0.00021 -0.00002 -0.00009 171 21 C 1S 0.00000 0.00002 0.99304 0.00004 0.00000 172 2S 0.00001 0.00040 0.04870 -0.00066 0.00000 173 2PX 0.00000 0.00018 0.00081 -0.00001 0.00000 174 2PY 0.00043 -0.00001 0.00000 0.00000 -0.00015 175 2PZ 0.00000 -0.00021 -0.00056 -0.00008 0.00000 176 3S -0.00005 -0.00297 -0.01388 0.00271 0.00000 177 3PX -0.00001 -0.00054 -0.00080 0.00169 0.00000 178 3PY -0.00121 0.00002 0.00000 0.00000 -0.00003 179 3PZ 0.00001 0.00067 -0.00019 -0.00047 0.00000 180 4XX 0.00000 0.00008 -0.00873 0.00009 0.00000 181 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 182 4ZZ 0.00000 0.00008 -0.00878 -0.00009 0.00000 183 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 -0.00008 -0.00005 -0.00022 0.00000 185 4YZ -0.00015 0.00000 0.00000 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-0.000020 21 C 0.000379 0.001393 0.001393 0.000379 -0.000488 0.000018 22 H -0.001150 0.002566 0.002566 -0.001150 0.000183 0.000029 23 H 0.000155 -0.000413 -0.000413 0.000155 0.000122 -0.000002 7 8 9 10 11 12 1 C -0.032892 -0.030189 -0.026029 0.005563 -0.023713 0.000119 2 C 0.001569 0.001599 0.345255 -0.059264 -0.045336 0.003268 3 C -0.033547 -0.032109 -0.045338 0.003268 0.345255 -0.059267 4 C 0.362019 0.368543 -0.023713 0.000119 -0.026028 0.005563 5 H -0.010064 0.004178 -0.010018 0.000273 0.002540 -0.000043 6 H 0.004178 -0.010756 0.004485 -0.000151 0.000205 0.000008 7 H 0.588343 -0.035859 0.002540 -0.000043 -0.010018 0.000273 8 H -0.035859 0.593292 0.000205 0.000008 0.004485 -0.000151 9 C 0.002540 0.000205 4.900202 0.373993 0.330467 -0.038307 10 H -0.000043 0.000008 0.373993 0.614052 -0.038308 -0.006137 11 C -0.010018 0.004485 0.330467 -0.038308 4.900196 0.373993 12 H 0.000273 -0.000151 -0.038307 -0.006137 0.373993 0.614055 13 H -0.001163 -0.002373 0.004908 -0.000155 -0.033804 -0.004125 14 H -0.000134 -0.000147 -0.033803 -0.004125 0.004908 -0.000155 15 C 0.005182 -0.005101 -0.016972 0.001600 -0.035307 0.002332 16 H -0.000187 0.000487 -0.000003 0.000010 0.002268 0.000262 17 C 0.000864 0.002321 -0.035306 0.002331 -0.016972 0.001600 18 H 0.000019 -0.000002 0.002268 0.000262 -0.000003 0.000010 19 O -0.000398 -0.000020 0.226844 -0.042635 -0.031721 0.002751 20 O 0.009541 0.000136 -0.031722 0.002751 0.226846 -0.042635 21 C -0.000488 0.000018 -0.059322 0.005792 -0.059321 0.005792 22 H 0.000183 0.000029 0.002389 -0.000616 0.002388 -0.000616 23 H 0.000122 -0.000002 0.002820 0.000266 0.002821 0.000266 13 14 15 16 17 18 1 C 0.005216 -0.041085 -0.033617 -0.000183 -0.025548 0.003592 2 C 0.000034 0.369466 -0.050350 0.005583 0.348535 -0.043147 3 C 0.369466 0.000034 0.348532 -0.043147 -0.050348 0.005583 4 C -0.041085 0.005216 -0.025548 0.003592 -0.033617 -0.000183 5 H -0.000134 -0.001163 0.000864 0.000019 0.005181 -0.000187 6 H -0.000147 -0.002373 0.002321 -0.000002 -0.005101 0.000487 7 H -0.001163 -0.000134 0.005182 -0.000187 0.000864 0.000019 8 H -0.002373 -0.000147 -0.005101 0.000487 0.002321 -0.000002 9 C 0.004908 -0.033803 -0.016972 -0.000003 -0.035306 0.002268 10 H -0.000155 -0.004125 0.001600 0.000010 0.002331 0.000262 11 C -0.033804 0.004908 -0.035307 0.002268 -0.016972 -0.000003 12 H -0.004125 -0.000155 0.002332 0.000262 0.001600 0.000010 13 H 0.608507 -0.000003 -0.035452 -0.005969 0.006795 -0.000132 14 H -0.000003 0.608507 0.006795 -0.000132 -0.035452 -0.005969 15 C -0.035452 0.006795 4.974192 0.366073 0.655404 -0.047290 16 H -0.005969 -0.000132 0.366073 0.596150 -0.047290 -0.006746 17 C 0.006795 -0.035452 0.655404 -0.047290 4.974191 0.366073 18 H -0.000132 -0.005969 -0.047290 -0.006746 0.366073 0.596150 19 O -0.000067 0.000960 0.000866 0.000003 0.002324 -0.000050 20 O 0.000960 -0.000067 0.002324 -0.000050 0.000866 0.000003 21 C -0.000323 -0.000323 -0.000137 0.000001 -0.000137 0.000001 22 H 0.000065 0.000065 -0.000107 0.000000 -0.000107 0.000000 23 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 19 20 21 22 23 1 C -0.001224 0.000917 0.000379 -0.001150 0.000155 2 C -0.045396 -0.001113 0.001393 0.002566 -0.000413 3 C -0.001113 -0.045395 0.001393 0.002566 -0.000413 4 C 0.000917 -0.001223 0.000379 -0.001150 0.000155 5 H 0.009542 -0.000398 -0.000488 0.000183 0.000122 6 H 0.000136 -0.000020 0.000018 0.000029 -0.000002 7 H -0.000398 0.009541 -0.000488 0.000183 0.000122 8 H -0.000020 0.000136 0.000018 0.000029 -0.000002 9 C 0.226844 -0.031722 -0.059322 0.002389 0.002820 10 H -0.042635 0.002751 0.005792 -0.000616 0.000266 11 C -0.031721 0.226846 -0.059321 0.002388 0.002821 12 H 0.002751 -0.042635 0.005792 -0.000616 0.000266 13 H -0.000067 0.000960 -0.000323 0.000065 -0.000002 14 H 0.000960 -0.000067 -0.000323 0.000065 -0.000002 15 C 0.000866 0.002324 -0.000137 -0.000107 0.000015 16 H 0.000003 -0.000050 0.000001 0.000000 0.000000 17 C 0.002324 0.000866 -0.000137 -0.000107 0.000015 18 H -0.000050 0.000003 0.000001 0.000000 0.000000 19 O 8.252256 -0.048012 0.264119 -0.053076 -0.033863 20 O -0.048012 8.252255 0.264117 -0.053075 -0.033863 21 C 0.264119 0.264117 4.646455 0.353355 0.372808 22 H -0.053076 -0.053075 0.353355 0.698221 -0.073356 23 H -0.033863 -0.033863 0.372808 -0.073356 0.618467 Mulliken charges: 1 1 C -0.279455 2 C -0.150506 3 C -0.150507 4 C -0.279457 5 H 0.149960 6 H 0.141407 7 H 0.149959 8 H 0.141407 9 C 0.124158 10 H 0.141145 11 C 0.124161 12 H 0.141144 13 H 0.128984 14 H 0.128984 15 C -0.116619 16 H 0.129260 17 C -0.116620 18 H 0.129260 19 O -0.503142 20 O -0.503142 21 C 0.204522 22 H 0.121214 23 H 0.143885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011912 2 C -0.021523 3 C -0.021524 4 C 0.011909 9 C 0.265303 11 C 0.265305 15 C 0.012641 17 C 0.012640 19 O -0.503142 20 O -0.503142 21 C 0.469621 Electronic spatial extent (au): = 1327.9264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2562 Y= 0.0000 Z= 0.1003 Tot= 1.2602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4630 YY= -66.6937 ZZ= -63.4683 XY= 0.0000 XZ= -2.1247 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4120 YY= -1.8187 ZZ= 1.4067 XY= 0.0000 XZ= -2.1247 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.6804 YYY= 0.0001 ZZZ= -3.0036 XYY= 8.7267 XXY= -0.0002 XXZ= 1.7064 XZZ= -6.3901 YZZ= -0.0001 YYZ= -2.0795 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.7298 YYYY= -446.4979 ZZZZ= -385.0771 XXXY= 0.0006 XXXZ= -18.0591 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 7.5845 ZZZY= 0.0004 XXYY= -234.6291 XXZZ= -210.3308 YYZZ= -136.3387 XXYZ= 0.0002 YYXZ= -3.8611 ZZXY= -0.0001 N-N= 6.758381813311D+02 E-N=-2.516838683886D+03 KE= 4.959824161456D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.153642 29.025736 2 O -19.153637 29.025746 3 O -10.277491 15.888496 4 O -10.239162 15.886863 5 O -10.238958 15.895445 6 O -10.192803 15.895606 7 O -10.192774 15.886335 8 O -10.183386 15.874628 9 O -10.182543 15.888756 10 O -10.181983 15.882660 11 O -10.181801 15.888983 12 O -1.086556 2.274846 13 O -0.995676 2.741536 14 O -0.858641 1.365166 15 O -0.753518 1.595170 16 O -0.745332 1.489015 17 O -0.740496 1.512521 18 O -0.639931 1.721882 19 O -0.617263 1.605825 20 O -0.593900 1.499028 21 O -0.588548 1.484848 22 O -0.527484 1.043504 23 O -0.509197 1.091206 24 O -0.494887 1.506686 25 O -0.488044 1.440321 26 O -0.447925 1.137636 27 O -0.437169 1.534937 28 O -0.432967 1.410276 29 O -0.404244 1.387677 30 O -0.402234 1.357738 31 O -0.393716 1.168750 32 O -0.386402 1.197394 33 O -0.379346 1.498953 34 O -0.350683 1.587788 35 O -0.338216 2.284679 36 O -0.323574 1.640057 37 O -0.308358 1.467395 38 O -0.302876 1.554202 39 O -0.262327 1.628217 40 O -0.258561 2.008812 41 O -0.234575 1.715887 42 V 0.013013 1.427327 43 V 0.081740 0.927631 44 V 0.102011 1.029538 45 V 0.109951 0.982024 46 V 0.132942 1.903495 47 V 0.135737 1.308971 48 V 0.137201 1.381733 49 V 0.145904 1.024136 50 V 0.153499 1.199368 51 V 0.172610 1.362553 52 V 0.173494 1.523315 53 V 0.177911 1.270247 54 V 0.196079 1.973754 55 V 0.205015 1.213509 56 V 0.209899 1.340732 57 V 0.219327 2.055295 58 V 0.222740 1.475567 59 V 0.227836 1.167227 60 V 0.239873 1.549882 61 V 0.246456 1.837399 62 V 0.260650 1.688297 63 V 0.275029 1.701300 64 V 0.318864 2.399650 65 V 0.342941 1.996709 66 V 0.400056 2.130471 67 V 0.421973 2.130405 68 V 0.488431 1.685239 69 V 0.498294 1.843987 70 V 0.518818 1.844270 71 V 0.536518 1.955624 72 V 0.552609 2.656016 73 V 0.553709 2.013384 74 V 0.561701 2.243406 75 V 0.591929 2.443817 76 V 0.592109 2.386851 77 V 0.612812 2.340199 78 V 0.622664 2.160117 79 V 0.634256 2.510443 80 V 0.641834 2.200188 81 V 0.666446 2.381777 82 V 0.674081 2.499962 83 V 0.678131 2.641070 84 V 0.712165 2.397202 85 V 0.713195 2.284013 86 V 0.765892 2.191377 87 V 0.784363 2.148326 88 V 0.807639 2.657142 89 V 0.808994 2.246306 90 V 0.824991 2.400153 91 V 0.832259 2.649370 92 V 0.846424 2.829118 93 V 0.849371 2.745173 94 V 0.850981 2.492168 95 V 0.865433 2.688040 96 V 0.869395 2.604274 97 V 0.879552 2.591583 98 V 0.901120 2.512427 99 V 0.915270 2.689563 100 V 0.922740 2.410019 101 V 0.930646 2.512381 102 V 0.938835 2.870241 103 V 0.949228 2.798200 104 V 0.966888 2.528285 105 V 1.026232 2.597771 106 V 1.032659 2.800993 107 V 1.087808 2.284264 108 V 1.104575 2.863109 109 V 1.109774 3.114220 110 V 1.159286 2.407814 111 V 1.171267 2.548023 112 V 1.198136 2.561884 113 V 1.212034 2.284975 114 V 1.256647 2.480932 115 V 1.303768 2.590292 116 V 1.331771 2.534765 117 V 1.370074 2.966715 118 V 1.385219 2.881063 119 V 1.484524 2.621792 120 V 1.484922 2.683331 121 V 1.524780 2.701085 122 V 1.579226 2.736976 123 V 1.612714 2.769244 124 V 1.623923 2.891743 125 V 1.634835 2.855080 126 V 1.664563 2.895689 127 V 1.684267 2.966696 128 V 1.718488 3.017014 129 V 1.747249 2.989792 130 V 1.759135 2.993467 131 V 1.769464 3.107322 132 V 1.779356 3.105902 133 V 1.836036 3.054516 134 V 1.843524 3.266419 135 V 1.884383 3.436768 136 V 1.886788 3.286560 137 V 1.923135 3.412889 138 V 1.927619 3.232951 139 V 1.991892 3.482184 140 V 2.009180 3.605426 141 V 2.010717 3.915441 142 V 2.017101 3.409130 143 V 2.050671 3.518568 144 V 2.053170 3.661755 145 V 2.076688 3.517891 146 V 2.095570 3.534076 147 V 2.125031 3.533897 148 V 2.130218 3.587019 149 V 2.188003 3.451623 150 V 2.212368 3.729564 151 V 2.222902 3.821729 152 V 2.238460 3.819386 153 V 2.261701 3.744449 154 V 2.307928 3.743359 155 V 2.361204 3.761869 156 V 2.373281 3.782175 157 V 2.393456 3.774517 158 V 2.413430 3.729665 159 V 2.445181 3.988929 160 V 2.455446 3.891013 161 V 2.470382 3.915532 162 V 2.493430 3.965226 163 V 2.558278 4.026619 164 V 2.570719 4.018102 165 V 2.618283 4.300453 166 V 2.668599 4.188763 167 V 2.670546 4.183754 168 V 2.685650 4.164618 169 V 2.691060 4.231121 170 V 2.724329 4.231909 171 V 2.775252 4.443910 172 V 2.819522 4.333036 173 V 2.823056 4.341394 174 V 2.869449 4.647418 175 V 2.900084 4.647459 176 V 2.923941 4.673397 177 V 2.991047 4.601409 178 V 3.153325 5.134880 179 V 4.024174 10.873155 180 V 4.165162 10.143585 181 V 4.217769 10.592368 182 V 4.265117 10.194874 183 V 4.275051 10.398735 184 V 4.410575 10.621923 185 V 4.426003 10.585172 186 V 4.554283 10.576121 187 V 4.562915 10.623962 188 V 4.703627 11.059925 189 V 5.031662 12.151095 Total kinetic energy from orbitals= 4.959824161456D+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 0.001587089 -0.000156817 0.001663725 2 6 -0.014758053 0.007355010 -0.012323244 3 6 -0.014758426 -0.007353534 -0.012322507 4 6 0.001586519 0.000156340 0.001664864 5 1 -0.000018150 -0.000172729 -0.000301284 6 1 -0.000174582 0.000529750 0.001375770 7 1 -0.000018018 0.000172405 -0.000301377 8 1 -0.000174191 -0.000529539 0.001374820 9 6 0.015523923 -0.011803487 0.007596109 10 1 0.000927142 -0.001020494 0.000685863 11 6 0.015526461 0.011801365 0.007591855 12 1 0.000926196 0.001019945 0.000686594 13 1 -0.000727037 -0.000556991 -0.000513857 14 1 -0.000727667 0.000557278 -0.000514168 15 6 0.002537341 0.001375095 0.001237039 16 1 0.000164332 -0.000488661 -0.000901952 17 6 0.002536446 -0.001375518 0.001237528 18 1 0.000164697 0.000488881 -0.000901894 19 8 -0.003748651 0.000348873 0.000909448 20 8 -0.003752085 -0.000349673 0.000913210 21 6 -0.002701663 0.000003044 0.001324760 22 1 0.000133476 -0.000000050 -0.000333254 23 1 -0.000055099 -0.000000491 0.000151953 ------------------------------------------------------------------- Cartesian Forces: Max 0.015526461 RMS 0.005117209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015963521 RMS 0.002080592 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 --- 0.00376 0.00663 0.01232 0.01597 0.01703 Eigenvalues --- 0.01909 0.01920 0.02869 0.03173 0.03651 Eigenvalues --- 0.04205 0.04389 0.04438 0.04922 0.05003 Eigenvalues --- 0.05174 0.05246 0.05539 0.06622 0.07048 Eigenvalues --- 0.07595 0.07664 0.07826 0.07848 0.08163 Eigenvalues --- 0.08394 0.08725 0.09665 0.10011 0.10393 Eigenvalues --- 0.11912 0.12055 0.12306 0.15954 0.15993 Eigenvalues --- 0.16307 0.19082 0.20938 0.21731 0.23112 Eigenvalues --- 0.24844 0.25346 0.26037 0.27851 0.28531 Eigenvalues --- 0.30798 0.33380 0.34018 0.34256 0.34256 Eigenvalues --- 0.34295 0.34295 0.34313 0.34313 0.34346 Eigenvalues --- 0.34346 0.35176 0.35176 0.39073 0.39262 Eigenvalues --- 0.42812 0.43130 0.51513 RFO step: Lambda=-3.06549476D-03 EMin= 3.76299827D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01203406 RMS(Int)= 0.00006665 Iteration 2 RMS(Cart)= 0.00007117 RMS(Int)= 0.00003700 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92217 0.00211 0.00000 0.00852 0.00853 2.93071 R2 2.93779 -0.00124 0.00000 -0.00131 -0.00127 2.93652 R3 2.06900 -0.00005 0.00000 -0.00014 -0.00014 2.06886 R4 2.06835 0.00040 0.00000 0.00114 0.00114 2.06949 R5 3.02356 -0.01596 0.00000 -0.06778 -0.06781 2.95575 R6 2.06750 -0.00056 0.00000 -0.00162 -0.00162 2.06587 R7 2.84966 0.00157 0.00000 0.00525 0.00527 2.85494 R8 2.92217 0.00211 0.00000 0.00852 0.00853 2.93070 R9 3.02356 -0.01596 0.00000 -0.06777 -0.06780 2.95576 R10 2.06750 -0.00056 0.00000 -0.00162 -0.00162 2.06587 R11 2.84966 0.00157 0.00000 0.00525 0.00527 2.85494 R12 2.06900 -0.00005 0.00000 -0.00014 -0.00014 2.06886 R13 2.06835 0.00040 0.00000 0.00114 0.00114 2.06949 R14 2.06806 -0.00023 0.00000 -0.00067 -0.00067 2.06738 R15 2.90697 0.00627 0.00000 0.01890 0.01883 2.92580 R16 2.68036 0.00483 0.00000 0.01144 0.01144 2.69181 R17 2.06806 -0.00023 0.00000 -0.00068 -0.00068 2.06738 R18 2.68035 0.00484 0.00000 0.01145 0.01145 2.69180 R19 2.05391 0.00019 0.00000 0.00053 0.00053 2.05443 R20 2.53133 -0.00016 0.00000 0.00015 0.00022 2.53155 R21 2.05391 0.00019 0.00000 0.00053 0.00053 2.05443 R22 2.66895 0.00109 0.00000 0.00188 0.00186 2.67081 R23 2.66897 0.00109 0.00000 0.00187 0.00185 2.67082 R24 2.08389 -0.00032 0.00000 -0.00094 -0.00094 2.08295 R25 2.07300 0.00002 0.00000 0.00006 0.00006 2.07306 A1 1.91827 -0.00053 0.00000 -0.00623 -0.00624 1.91203 A2 1.90962 -0.00038 0.00000 -0.00532 -0.00535 1.90427 A3 1.88709 0.00132 0.00000 0.01612 0.01613 1.90322 A4 1.94434 -0.00008 0.00000 -0.00094 -0.00098 1.94336 A5 1.93619 -0.00005 0.00000 -0.00144 -0.00144 1.93474 A6 1.86677 -0.00023 0.00000 -0.00157 -0.00156 1.86521 A7 1.88471 0.00032 0.00000 0.00494 0.00495 1.88965 A8 1.94051 -0.00028 0.00000 -0.00058 -0.00055 1.93996 A9 1.89916 0.00006 0.00000 -0.00227 -0.00239 1.89677 A10 1.91867 -0.00047 0.00000 -0.01179 -0.01183 1.90685 A11 1.84067 0.00072 0.00000 0.01218 0.01222 1.85289 A12 1.97553 -0.00027 0.00000 -0.00153 -0.00148 1.97405 A13 1.88471 0.00032 0.00000 0.00494 0.00495 1.88965 A14 1.94051 -0.00028 0.00000 -0.00058 -0.00055 1.93996 A15 1.89916 0.00006 0.00000 -0.00227 -0.00239 1.89678 A16 1.91866 -0.00047 0.00000 -0.01178 -0.01182 1.90684 A17 1.84067 0.00072 0.00000 0.01218 0.01222 1.85289 A18 1.97554 -0.00027 0.00000 -0.00153 -0.00148 1.97405 A19 1.91827 -0.00053 0.00000 -0.00623 -0.00624 1.91203 A20 1.94434 -0.00008 0.00000 -0.00094 -0.00098 1.94336 A21 1.93618 -0.00005 0.00000 -0.00144 -0.00144 1.93474 A22 1.90961 -0.00038 0.00000 -0.00532 -0.00535 1.90427 A23 1.88710 0.00132 0.00000 0.01612 0.01612 1.90323 A24 1.86676 -0.00023 0.00000 -0.00157 -0.00156 1.86520 A25 1.91033 -0.00151 0.00000 -0.01305 -0.01303 1.89731 A26 1.91156 0.00029 0.00000 -0.00058 -0.00061 1.91095 A27 1.97209 0.00183 0.00000 0.01178 0.01179 1.98389 A28 1.95307 0.00087 0.00000 0.00775 0.00772 1.96079 A29 1.87763 0.00011 0.00000 0.00030 0.00033 1.87796 A30 1.83893 -0.00152 0.00000 -0.00531 -0.00529 1.83364 A31 1.91156 0.00029 0.00000 -0.00059 -0.00061 1.91095 A32 1.91032 -0.00151 0.00000 -0.01304 -0.01302 1.89730 A33 1.97211 0.00183 0.00000 0.01177 0.01178 1.98390 A34 1.95306 0.00087 0.00000 0.00775 0.00772 1.96079 A35 1.83893 -0.00152 0.00000 -0.00531 -0.00529 1.83364 A36 1.87763 0.00011 0.00000 0.00030 0.00033 1.87796 A37 2.11576 0.00113 0.00000 0.00820 0.00807 2.12383 A38 2.00480 -0.00075 0.00000 -0.00663 -0.00666 1.99815 A39 2.16223 -0.00035 0.00000 -0.00090 -0.00103 2.16120 A40 2.00480 -0.00075 0.00000 -0.00663 -0.00665 1.99815 A41 2.11575 0.00113 0.00000 0.00820 0.00807 2.12383 A42 2.16223 -0.00035 0.00000 -0.00090 -0.00103 2.16120 A43 1.89931 0.00183 0.00000 0.00770 0.00768 1.90700 A44 1.89931 0.00182 0.00000 0.00769 0.00768 1.90699 A45 1.89053 -0.00052 0.00000 -0.00354 -0.00357 1.88696 A46 1.92852 0.00001 0.00000 -0.00121 -0.00122 1.92731 A47 1.90358 0.00025 0.00000 0.00269 0.00270 1.90628 A48 1.92852 0.00001 0.00000 -0.00121 -0.00121 1.92731 A49 1.90357 0.00025 0.00000 0.00269 0.00271 1.90628 A50 1.90872 0.00000 0.00000 0.00066 0.00066 1.90938 D1 -1.05723 0.00024 0.00000 -0.00135 -0.00139 -1.05862 D2 3.11974 0.00079 0.00000 0.01036 0.01034 3.13009 D3 0.93245 0.00128 0.00000 0.01433 0.01431 0.94676 D4 1.08299 -0.00046 0.00000 -0.01005 -0.01006 1.07293 D5 -1.02323 0.00009 0.00000 0.00165 0.00167 -1.02156 D6 3.07266 0.00058 0.00000 0.00562 0.00564 3.07831 D7 3.11019 -0.00020 0.00000 -0.00586 -0.00588 3.10431 D8 1.00398 0.00034 0.00000 0.00584 0.00585 1.00983 D9 -1.18332 0.00084 0.00000 0.00982 0.00982 -1.17350 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 2.11955 -0.00090 0.00000 -0.01158 -0.01156 2.10799 D12 -2.08608 -0.00127 0.00000 -0.01511 -0.01511 -2.10118 D13 -2.11958 0.00090 0.00000 0.01158 0.01157 -2.10800 D14 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D15 2.07754 -0.00037 0.00000 -0.00353 -0.00354 2.07401 D16 2.08604 0.00127 0.00000 0.01513 0.01512 2.10116 D17 -2.07759 0.00037 0.00000 0.00355 0.00355 -2.07403 D18 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D19 -3.08301 0.00058 0.00000 0.00568 0.00571 -3.07731 D20 1.05299 0.00028 0.00000 0.00493 0.00495 1.05794 D21 -0.99109 0.00087 0.00000 0.00469 0.00468 -0.98641 D22 -0.96320 0.00015 0.00000 0.00095 0.00099 -0.96222 D23 -3.11039 -0.00014 0.00000 0.00020 0.00023 -3.11015 D24 1.12871 0.00044 0.00000 -0.00003 -0.00004 1.12868 D25 1.17199 0.00000 0.00000 -0.00009 -0.00008 1.17191 D26 -0.97519 -0.00029 0.00000 -0.00084 -0.00084 -0.97602 D27 -3.01927 0.00029 0.00000 -0.00107 -0.00111 -3.02038 D28 -0.98313 -0.00120 0.00000 -0.01474 -0.01471 -0.99784 D29 2.12918 -0.00033 0.00000 0.00956 0.00959 2.13877 D30 1.03515 -0.00042 0.00000 -0.00388 -0.00382 1.03133 D31 -2.13572 0.00044 0.00000 0.02042 0.02048 -2.11524 D32 3.13336 -0.00069 0.00000 -0.01122 -0.01118 3.12218 D33 -0.03751 0.00018 0.00000 0.01307 0.01312 -0.02440 D34 1.05724 -0.00024 0.00000 0.00134 0.00139 1.05863 D35 -1.08297 0.00046 0.00000 0.01005 0.01005 -1.07292 D36 -3.11017 0.00020 0.00000 0.00585 0.00588 -3.10430 D37 -3.11974 -0.00079 0.00000 -0.01036 -0.01034 -3.13008 D38 1.02323 -0.00009 0.00000 -0.00165 -0.00167 1.02156 D39 -1.00397 -0.00034 0.00000 -0.00584 -0.00585 -1.00982 D40 -0.93244 -0.00128 0.00000 -0.01434 -0.01431 -0.94675 D41 -3.07265 -0.00058 0.00000 -0.00563 -0.00565 -3.07830 D42 1.18333 -0.00084 0.00000 -0.00982 -0.00982 1.17351 D43 -1.05298 -0.00028 0.00000 -0.00493 -0.00495 -1.05793 D44 3.08304 -0.00058 0.00000 -0.00568 -0.00571 3.07733 D45 0.99112 -0.00087 0.00000 -0.00469 -0.00468 0.98643 D46 3.11040 0.00014 0.00000 -0.00020 -0.00023 3.11016 D47 0.96323 -0.00015 0.00000 -0.00096 -0.00099 0.96224 D48 -1.12869 -0.00044 0.00000 0.00003 0.00003 -1.12866 D49 0.97520 0.00029 0.00000 0.00084 0.00084 0.97604 D50 -1.17196 0.00000 0.00000 0.00008 0.00008 -1.17188 D51 3.01930 -0.00029 0.00000 0.00107 0.00110 3.02040 D52 -2.12918 0.00033 0.00000 -0.00956 -0.00959 -2.13877 D53 0.98314 0.00120 0.00000 0.01473 0.01470 0.99785 D54 2.13572 -0.00044 0.00000 -0.02042 -0.02048 2.11524 D55 -1.03515 0.00043 0.00000 0.00387 0.00382 -1.03133 D56 0.03752 -0.00018 0.00000 -0.01308 -0.01312 0.02440 D57 -3.13334 0.00069 0.00000 0.01121 0.01118 -3.12217 D58 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D59 2.12162 -0.00113 0.00000 -0.01177 -0.01180 2.10983 D60 -2.12616 -0.00144 0.00000 -0.01059 -0.01060 -2.13677 D61 -2.12167 0.00113 0.00000 0.01178 0.01180 -2.10987 D62 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D63 2.03536 -0.00031 0.00000 0.00119 0.00120 2.03657 D64 2.12612 0.00144 0.00000 0.01060 0.01061 2.13673 D65 -2.03543 0.00031 0.00000 -0.00117 -0.00118 -2.03661 D66 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D67 1.89561 0.00047 0.00000 0.00405 0.00403 1.89964 D68 -2.27698 -0.00020 0.00000 -0.00474 -0.00474 -2.28172 D69 -0.19081 0.00007 0.00000 0.00163 0.00163 -0.18919 D70 -1.89557 -0.00047 0.00000 -0.00406 -0.00404 -1.89960 D71 0.19087 -0.00008 0.00000 -0.00165 -0.00165 0.18922 D72 2.27703 0.00020 0.00000 0.00473 0.00472 2.28176 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.11144 -0.00092 0.00000 -0.02519 -0.02506 -3.13649 D75 3.11143 0.00092 0.00000 0.02520 0.02506 3.13649 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.31769 -0.00011 0.00000 -0.00311 -0.00312 0.31457 D78 -1.79707 0.00020 0.00000 0.00138 0.00137 -1.79570 D79 2.38745 0.00004 0.00000 -0.00039 -0.00040 2.38706 D80 -0.31771 0.00011 0.00000 0.00312 0.00312 -0.31459 D81 1.79705 -0.00020 0.00000 -0.00137 -0.00137 1.79568 D82 -2.38749 -0.00004 0.00000 0.00040 0.00041 -2.38708 Item Value Threshold Converged? Maximum Force 0.015964 0.000450 NO RMS Force 0.002081 0.000300 NO Maximum Displacement 0.047565 0.001800 NO RMS Displacement 0.012025 0.001200 NO Predicted change in Energy=-1.560379D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700364 -0.777000 1.433169 2 6 0 0.808282 -1.295970 -0.024294 3 6 0 0.808269 1.295974 -0.024237 4 6 0 0.700350 0.776940 1.433203 5 1 0 -0.211832 -1.175528 1.888856 6 1 0 1.542533 -1.166832 2.014622 7 1 0 -0.211858 1.175433 1.888897 8 1 0 1.542504 1.166763 2.014684 9 6 0 -0.430769 -0.774121 -0.823600 10 1 0 -0.396506 -1.190028 -1.834891 11 6 0 -0.430772 0.774146 -0.823575 12 1 0 -0.396485 1.190084 -1.834852 13 1 0 0.822220 2.388698 -0.053812 14 1 0 0.822246 -2.388693 -0.053914 15 6 0 2.020895 0.669841 -0.672246 16 1 0 2.819579 1.275072 -1.093809 17 6 0 2.020900 -0.669796 -0.672278 18 1 0 2.819590 -1.275001 -1.093869 19 8 0 -1.679962 -1.144245 -0.247786 20 8 0 -1.679976 1.144248 -0.247780 21 6 0 -2.293036 -0.000006 0.311115 22 1 0 -2.180300 -0.000008 1.407583 23 1 0 -3.359609 -0.000007 0.054479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550863 0.000000 3 C 2.536315 2.591944 0.000000 4 C 1.553939 2.536317 1.550862 0.000000 5 H 1.094795 2.171470 3.287682 2.202686 0.000000 6 H 1.095128 2.170940 3.280473 2.196718 1.758888 7 H 2.202686 3.287676 2.171467 1.094795 2.350961 8 H 2.196718 3.280483 2.170943 1.095128 2.929139 9 C 2.524377 1.564117 2.541553 2.962833 2.750723 10 H 3.471877 2.177383 3.303052 3.968941 3.728351 11 C 2.962839 2.541552 1.564119 2.524379 3.347603 12 H 3.968937 3.303036 2.177378 3.471875 4.415452 13 H 3.499657 3.684812 1.093213 2.196322 4.188905 14 H 2.196321 1.093213 3.684812 3.499657 2.513054 15 C 2.875748 2.398893 1.510767 2.487614 3.866484 16 H 3.884288 3.435031 2.278111 3.335425 4.908277 17 C 2.487612 1.510768 2.398891 2.875751 3.435151 18 H 3.335423 2.278111 3.435030 3.884292 4.253946 19 O 2.937078 2.502863 3.492268 3.490352 2.592609 20 O 3.490387 3.492282 2.502869 2.937102 3.478796 21 C 3.289859 3.377898 3.377887 3.289846 2.864006 22 H 2.983722 3.558288 3.558262 2.983698 2.342720 23 H 4.357509 4.365437 4.365429 4.357498 3.828222 6 7 8 9 10 6 H 0.000000 7 H 2.929146 0.000000 8 H 2.333595 1.758886 0.000000 9 C 3.479029 3.347585 3.964429 0.000000 10 H 4.310354 4.415438 4.912580 1.094011 0.000000 11 C 3.964428 2.750719 3.479034 1.548268 2.209505 12 H 4.912565 3.728352 4.310354 2.209504 2.380111 13 H 4.176010 2.513055 2.508108 3.487977 4.179092 14 H 2.508106 4.188899 4.176019 2.183874 2.468609 15 C 3.289599 3.435150 2.774055 2.849314 3.264151 16 H 4.154045 4.253948 3.362348 3.851879 4.119359 17 C 2.774042 3.866483 3.289616 2.458549 2.732428 18 H 3.362334 4.908277 4.154066 3.299811 3.301454 19 O 3.937444 3.478742 4.565502 1.424443 2.041631 20 O 4.565536 2.592630 3.937464 2.360557 3.100816 21 C 4.356031 2.863976 4.356015 2.314060 3.101342 22 H 3.948349 2.342667 3.948316 2.939097 3.887378 23 H 5.406906 3.828196 5.406890 3.154106 3.710236 11 12 13 14 15 11 C 0.000000 12 H 1.094011 0.000000 13 H 2.183873 2.468608 0.000000 14 H 3.487977 4.179077 4.777390 0.000000 15 C 2.458546 2.732404 2.184891 3.342712 0.000000 16 H 3.299809 3.301430 2.512210 4.300453 1.087160 17 C 2.849308 3.264121 3.342711 2.184891 1.339637 18 H 3.851872 4.119324 4.300452 2.512209 2.144316 19 O 2.360558 3.100836 4.333616 2.801300 4.143358 20 O 1.424438 2.041629 2.801297 4.333632 3.755220 21 C 2.314057 3.101354 3.942575 3.942595 4.475008 22 H 2.939087 3.887377 4.105694 4.105736 4.735444 23 H 3.154105 3.710255 4.817191 4.817207 5.470525 16 17 18 19 20 16 H 0.000000 17 C 2.144315 0.000000 18 H 2.550073 1.087160 0.000000 19 O 5.178293 3.755220 4.580275 0.000000 20 O 4.580270 4.143361 5.178293 2.288493 0.000000 21 C 5.453299 4.475011 5.453305 1.413334 1.413338 22 H 5.734247 4.735454 5.734263 2.073611 2.073614 23 H 6.413015 5.470528 6.413019 2.054716 2.054714 21 22 23 21 C 0.000000 22 H 1.102249 0.000000 23 H 1.097014 1.794898 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692193 -0.776997 1.434205 2 6 0 0.806443 -1.295970 -0.022775 3 6 0 0.806431 1.295973 -0.022723 4 6 0 0.692179 0.776942 1.434235 5 1 0 -0.221975 -1.175525 1.885923 6 1 0 1.531827 -1.166829 2.019312 7 1 0 -0.222001 1.175436 1.885960 8 1 0 1.531797 1.166766 2.019370 9 6 0 -0.429122 -0.774123 -0.827459 10 1 0 -0.390464 -1.190031 -1.838590 11 6 0 -0.429125 0.774145 -0.827437 12 1 0 -0.390444 1.190080 -1.838556 13 1 0 0.820510 2.388697 -0.052238 14 1 0 0.820537 -2.388693 -0.052332 15 6 0 2.021861 0.669840 -0.665455 16 1 0 2.822370 1.275070 -1.083544 17 6 0 2.021867 -0.669797 -0.665484 18 1 0 2.822381 -1.275003 -1.083599 19 8 0 -1.680805 -1.144246 -0.257078 20 8 0 -1.680819 1.144247 -0.257077 21 6 0 -2.296303 -0.000006 0.299151 22 1 0 -2.188333 -0.000006 1.396099 23 1 0 -3.361750 -0.000007 0.037883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0129518 1.1805970 1.0821931 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9244578092 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo Product\ExoProd(2)_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000001 0.003781 0.000000 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584646886 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 0.001352970 -0.000417129 0.001403370 2 6 -0.006080648 0.001617870 -0.002773594 3 6 -0.006081342 -0.001617351 -0.002773916 4 6 0.001352552 0.000416959 0.001403661 5 1 0.000035681 -0.000173068 -0.000217862 6 1 -0.000185982 0.000108242 -0.000079581 7 1 0.000035756 0.000173032 -0.000217818 8 1 -0.000185805 -0.000108229 -0.000079897 9 6 0.005298227 -0.003288488 0.001764372 10 1 -0.001102441 0.000353279 -0.000452416 11 6 0.005300436 0.003288244 0.001762762 12 1 -0.001102914 -0.000353355 -0.000452300 13 1 0.000725264 0.000458339 0.000527580 14 1 0.000725159 -0.000458413 0.000527424 15 6 0.001094530 0.000169445 -0.000183472 16 1 -0.000008279 -0.000126878 0.000185213 17 6 0.001094133 -0.000169721 -0.000183535 18 1 -0.000008193 0.000126924 0.000185247 19 8 -0.001858382 -0.000619535 0.000180785 20 8 -0.001859838 0.000618573 0.000182678 21 6 0.001316973 0.000001630 -0.000510758 22 1 -0.000017727 -0.000000072 0.000049578 23 1 0.000159873 -0.000000297 -0.000247522 ------------------------------------------------------------------- Cartesian Forces: Max 0.006081342 RMS 0.001721017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003338353 RMS 0.000544558 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= -1.83D-03 DEPred=-1.56D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.0454D-01 4.0910D-01 Trust test= 1.17D+00 RLast= 1.36D-01 DXMaxT set to 4.09D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00378 0.00672 0.01243 0.01595 0.01698 Eigenvalues --- 0.01907 0.01935 0.02878 0.03170 0.03669 Eigenvalues --- 0.04221 0.04411 0.04528 0.04935 0.05015 Eigenvalues --- 0.05238 0.05240 0.05541 0.06598 0.06999 Eigenvalues --- 0.07330 0.07645 0.07775 0.07787 0.08190 Eigenvalues --- 0.08277 0.08724 0.09718 0.10025 0.10283 Eigenvalues --- 0.11890 0.12128 0.12277 0.15999 0.16002 Eigenvalues --- 0.16291 0.19059 0.19299 0.21215 0.21771 Eigenvalues --- 0.24166 0.25654 0.26019 0.27803 0.28503 Eigenvalues --- 0.30754 0.33382 0.34019 0.34256 0.34256 Eigenvalues --- 0.34295 0.34301 0.34313 0.34320 0.34346 Eigenvalues --- 0.34458 0.35176 0.35186 0.39069 0.39329 Eigenvalues --- 0.42618 0.43138 0.51494 RFO step: Lambda=-3.04547927D-04 EMin= 3.78306196D-03 Quartic linear search produced a step of 0.19154. Iteration 1 RMS(Cart)= 0.00596431 RMS(Int)= 0.00003804 Iteration 2 RMS(Cart)= 0.00004315 RMS(Int)= 0.00002144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93071 0.00094 0.00163 0.00319 0.00483 2.93554 R2 2.93652 0.00044 -0.00024 0.00214 0.00191 2.93843 R3 2.06886 -0.00006 -0.00003 -0.00018 -0.00021 2.06865 R4 2.06949 -0.00022 0.00022 -0.00089 -0.00067 2.06882 R5 2.95575 -0.00334 -0.01299 -0.01058 -0.02357 2.93218 R6 2.06587 0.00045 -0.00031 0.00173 0.00142 2.06729 R7 2.85494 0.00081 0.00101 0.00326 0.00427 2.85921 R8 2.93070 0.00094 0.00163 0.00319 0.00483 2.93554 R9 2.95576 -0.00334 -0.01299 -0.01058 -0.02357 2.93218 R10 2.06587 0.00045 -0.00031 0.00173 0.00142 2.06729 R11 2.85494 0.00082 0.00101 0.00326 0.00427 2.85921 R12 2.06886 -0.00006 -0.00003 -0.00018 -0.00021 2.06865 R13 2.06949 -0.00022 0.00022 -0.00089 -0.00067 2.06882 R14 2.06738 0.00025 -0.00013 0.00093 0.00080 2.06818 R15 2.92580 0.00227 0.00361 0.00640 0.00999 2.93579 R16 2.69181 0.00100 0.00219 0.00183 0.00403 2.69583 R17 2.06738 0.00025 -0.00013 0.00093 0.00080 2.06818 R18 2.69180 0.00100 0.00219 0.00184 0.00403 2.69583 R19 2.05443 -0.00015 0.00010 -0.00055 -0.00045 2.05398 R20 2.53155 -0.00009 0.00004 0.00073 0.00078 2.53233 R21 2.05443 -0.00015 0.00010 -0.00055 -0.00045 2.05398 R22 2.67081 -0.00021 0.00036 -0.00119 -0.00084 2.66997 R23 2.67082 -0.00021 0.00035 -0.00119 -0.00085 2.66998 R24 2.08295 0.00005 -0.00018 0.00026 0.00008 2.08303 R25 2.07306 -0.00010 0.00001 -0.00035 -0.00033 2.07272 A1 1.91203 -0.00016 -0.00120 -0.00049 -0.00170 1.91033 A2 1.90427 -0.00016 -0.00102 -0.00200 -0.00303 1.90124 A3 1.90322 0.00013 0.00309 -0.00084 0.00225 1.90548 A4 1.94336 0.00005 -0.00019 0.00213 0.00193 1.94529 A5 1.93474 0.00016 -0.00028 0.00057 0.00030 1.93504 A6 1.86521 -0.00002 -0.00030 0.00056 0.00026 1.86547 A7 1.88965 0.00077 0.00095 0.00912 0.01007 1.89973 A8 1.93996 -0.00036 -0.00011 -0.00549 -0.00569 1.93427 A9 1.89677 -0.00047 -0.00046 -0.00783 -0.00836 1.88841 A10 1.90685 0.00026 -0.00227 0.00980 0.00754 1.91439 A11 1.85289 -0.00003 0.00234 -0.00019 0.00220 1.85509 A12 1.97405 -0.00010 -0.00028 -0.00450 -0.00484 1.96921 A13 1.88965 0.00077 0.00095 0.00912 0.01007 1.89973 A14 1.93996 -0.00036 -0.00011 -0.00549 -0.00569 1.93427 A15 1.89678 -0.00047 -0.00046 -0.00783 -0.00836 1.88841 A16 1.90684 0.00026 -0.00226 0.00980 0.00754 1.91439 A17 1.85289 -0.00003 0.00234 -0.00019 0.00220 1.85509 A18 1.97405 -0.00010 -0.00028 -0.00450 -0.00484 1.96921 A19 1.91203 -0.00016 -0.00119 -0.00049 -0.00170 1.91033 A20 1.94336 0.00005 -0.00019 0.00213 0.00193 1.94529 A21 1.93474 0.00016 -0.00028 0.00057 0.00030 1.93505 A22 1.90427 -0.00016 -0.00102 -0.00200 -0.00303 1.90124 A23 1.90323 0.00013 0.00309 -0.00085 0.00225 1.90548 A24 1.86520 -0.00002 -0.00030 0.00056 0.00027 1.86547 A25 1.89731 0.00054 -0.00250 0.01169 0.00921 1.90652 A26 1.91095 0.00003 -0.00012 0.00040 0.00027 1.91122 A27 1.98389 0.00022 0.00226 0.00170 0.00396 1.98785 A28 1.96079 -0.00022 0.00148 -0.00591 -0.00446 1.95633 A29 1.87796 -0.00038 0.00006 -0.00865 -0.00861 1.86935 A30 1.83364 -0.00023 -0.00101 -0.00007 -0.00108 1.83256 A31 1.91095 0.00003 -0.00012 0.00040 0.00027 1.91122 A32 1.89730 0.00054 -0.00249 0.01169 0.00922 1.90651 A33 1.98390 0.00022 0.00226 0.00169 0.00396 1.98786 A34 1.96079 -0.00022 0.00148 -0.00591 -0.00446 1.95633 A35 1.83364 -0.00023 -0.00101 -0.00007 -0.00108 1.83256 A36 1.87796 -0.00038 0.00006 -0.00865 -0.00862 1.86935 A37 2.12383 0.00009 0.00155 0.00006 0.00158 2.12541 A38 1.99815 -0.00007 -0.00127 -0.00035 -0.00165 1.99650 A39 2.16120 -0.00002 -0.00020 0.00023 0.00000 2.16120 A40 1.99815 -0.00007 -0.00127 -0.00035 -0.00165 1.99650 A41 2.12383 0.00009 0.00155 0.00006 0.00158 2.12541 A42 2.16120 -0.00002 -0.00020 0.00023 0.00000 2.16120 A43 1.90700 -0.00042 0.00147 -0.00331 -0.00184 1.90516 A44 1.90699 -0.00042 0.00147 -0.00331 -0.00183 1.90516 A45 1.88696 0.00122 -0.00068 0.00569 0.00500 1.89196 A46 1.92731 -0.00013 -0.00023 0.00079 0.00055 1.92786 A47 1.90628 -0.00055 0.00052 -0.00391 -0.00338 1.90290 A48 1.92731 -0.00013 -0.00023 0.00079 0.00055 1.92786 A49 1.90628 -0.00055 0.00052 -0.00391 -0.00338 1.90290 A50 1.90938 0.00015 0.00013 0.00046 0.00058 1.90997 D1 -1.05862 0.00040 -0.00027 0.00561 0.00534 -1.05328 D2 3.13009 -0.00019 0.00198 -0.00894 -0.00694 3.12315 D3 0.94676 0.00052 0.00274 0.00611 0.00881 0.95558 D4 1.07293 0.00026 -0.00193 0.00666 0.00473 1.07766 D5 -1.02156 -0.00033 0.00032 -0.00790 -0.00755 -1.02910 D6 3.07831 0.00038 0.00108 0.00715 0.00821 3.08651 D7 3.10431 0.00022 -0.00113 0.00574 0.00461 3.10892 D8 1.00983 -0.00037 0.00112 -0.00881 -0.00766 1.00216 D9 -1.17350 0.00034 0.00188 0.00623 0.00809 -1.16541 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 2.10799 -0.00028 -0.00221 -0.00146 -0.00367 2.10431 D12 -2.10118 -0.00016 -0.00289 0.00101 -0.00188 -2.10306 D13 -2.10800 0.00028 0.00222 0.00146 0.00368 -2.10432 D14 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D15 2.07401 0.00011 -0.00068 0.00247 0.00180 2.07580 D16 2.10116 0.00016 0.00290 -0.00100 0.00189 2.10305 D17 -2.07403 -0.00011 0.00068 -0.00246 -0.00179 -2.07582 D18 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D19 -3.07731 -0.00019 0.00109 -0.00459 -0.00351 -3.08082 D20 1.05794 -0.00028 0.00095 -0.00505 -0.00411 1.05383 D21 -0.98641 -0.00015 0.00090 -0.00629 -0.00541 -0.99182 D22 -0.96222 0.00000 0.00019 0.00013 0.00034 -0.96188 D23 -3.11015 -0.00010 0.00004 -0.00032 -0.00025 -3.11041 D24 1.12868 0.00003 -0.00001 -0.00156 -0.00155 1.12713 D25 1.17191 0.00001 -0.00002 0.00014 0.00012 1.17203 D26 -0.97602 -0.00009 -0.00016 -0.00031 -0.00048 -0.97650 D27 -3.02038 0.00004 -0.00021 -0.00155 -0.00177 -3.02215 D28 -0.99784 -0.00061 -0.00282 -0.00683 -0.00962 -1.00746 D29 2.13877 -0.00061 0.00184 -0.01948 -0.01762 2.12115 D30 1.03133 0.00003 -0.00073 -0.00016 -0.00087 1.03046 D31 -2.11524 0.00004 0.00392 -0.01280 -0.00887 -2.12411 D32 3.12218 0.00027 -0.00214 0.00918 0.00705 3.12922 D33 -0.02440 0.00028 0.00251 -0.00346 -0.00095 -0.02535 D34 1.05863 -0.00040 0.00027 -0.00561 -0.00534 1.05328 D35 -1.07292 -0.00026 0.00193 -0.00666 -0.00474 -1.07765 D36 -3.10430 -0.00022 0.00113 -0.00574 -0.00462 -3.10892 D37 -3.13008 0.00019 -0.00198 0.00894 0.00694 -3.12314 D38 1.02156 0.00033 -0.00032 0.00790 0.00754 1.02911 D39 -1.00982 0.00037 -0.00112 0.00881 0.00766 -1.00216 D40 -0.94675 -0.00052 -0.00274 -0.00611 -0.00882 -0.95557 D41 -3.07830 -0.00038 -0.00108 -0.00715 -0.00821 -3.08651 D42 1.17351 -0.00034 -0.00188 -0.00624 -0.00809 1.16542 D43 -1.05793 0.00028 -0.00095 0.00504 0.00411 -1.05383 D44 3.07733 0.00019 -0.00109 0.00458 0.00350 3.08083 D45 0.98643 0.00015 -0.00090 0.00628 0.00540 0.99183 D46 3.11016 0.00010 -0.00004 0.00032 0.00025 3.11041 D47 0.96224 0.00000 -0.00019 -0.00014 -0.00035 0.96189 D48 -1.12866 -0.00003 0.00001 0.00155 0.00154 -1.12712 D49 0.97604 0.00009 0.00016 0.00031 0.00047 0.97651 D50 -1.17188 -0.00001 0.00002 -0.00015 -0.00013 -1.17202 D51 3.02040 -0.00004 0.00021 0.00154 0.00176 3.02216 D52 -2.13877 0.00061 -0.00184 0.01948 0.01762 -2.12115 D53 0.99785 0.00061 0.00282 0.00683 0.00962 1.00747 D54 2.11524 -0.00004 -0.00392 0.01280 0.00887 2.12411 D55 -1.03133 -0.00003 0.00073 0.00016 0.00087 -1.03046 D56 0.02440 -0.00028 -0.00251 0.00346 0.00095 0.02535 D57 -3.12217 -0.00027 0.00214 -0.00919 -0.00705 -3.12922 D58 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D59 2.10983 0.00056 -0.00226 0.01119 0.00891 2.11874 D60 -2.13677 -0.00014 -0.00203 -0.00219 -0.00422 -2.14099 D61 -2.10987 -0.00056 0.00226 -0.01117 -0.00890 -2.11876 D62 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D63 2.03657 -0.00070 0.00023 -0.01337 -0.01312 2.02344 D64 2.13673 0.00014 0.00203 0.00220 0.00424 2.14097 D65 -2.03661 0.00070 -0.00023 0.01339 0.01314 -2.02347 D66 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D67 1.89964 -0.00002 0.00077 0.00012 0.00089 1.90052 D68 -2.28172 0.00053 -0.00091 0.00988 0.00895 -2.27277 D69 -0.18919 -0.00003 0.00031 -0.00127 -0.00095 -0.19014 D70 -1.89960 0.00002 -0.00077 -0.00013 -0.00090 -1.90050 D71 0.18922 0.00003 -0.00032 0.00126 0.00093 0.19016 D72 2.28176 -0.00053 0.00090 -0.00989 -0.00896 2.27279 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.13649 -0.00001 -0.00480 0.01296 0.00818 -3.12831 D75 3.13649 0.00001 0.00480 -0.01296 -0.00818 3.12831 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.31457 0.00035 -0.00060 0.00344 0.00283 0.31740 D78 -1.79570 -0.00018 0.00026 -0.00160 -0.00134 -1.79704 D79 2.38706 0.00008 -0.00008 -0.00017 -0.00026 2.38680 D80 -0.31459 -0.00035 0.00060 -0.00343 -0.00283 -0.31741 D81 1.79568 0.00018 -0.00026 0.00160 0.00135 1.79703 D82 -2.38708 -0.00008 0.00008 0.00018 0.00027 -2.38681 Item Value Threshold Converged? Maximum Force 0.003338 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.025402 0.001800 NO RMS Displacement 0.005972 0.001200 NO Predicted change in Energy=-2.044388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706555 -0.777504 1.435110 2 6 0 0.799569 -1.294841 -0.026678 3 6 0 0.799559 1.294847 -0.026623 4 6 0 0.706544 0.777448 1.435142 5 1 0 -0.201794 -1.177959 1.896489 6 1 0 1.553249 -1.167519 2.009152 7 1 0 -0.201812 1.177872 1.896532 8 1 0 1.553229 1.167452 2.009207 9 6 0 -0.428647 -0.776763 -0.820830 10 1 0 -0.402260 -1.188309 -1.834597 11 6 0 -0.428651 0.776791 -0.820803 12 1 0 -0.402252 1.188372 -1.834555 13 1 0 0.820044 2.388334 -0.051593 14 1 0 0.820064 -2.388327 -0.051692 15 6 0 2.016834 0.670047 -0.672472 16 1 0 2.819993 1.275146 -1.085009 17 6 0 2.016839 -0.670004 -0.672501 18 1 0 2.820002 -1.275080 -1.085065 19 8 0 -1.683104 -1.145953 -0.250611 20 8 0 -1.683116 1.145955 -0.250589 21 6 0 -2.295210 -0.000009 0.304721 22 1 0 -2.189126 -0.000020 1.401894 23 1 0 -3.359880 -0.000009 0.041037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553420 0.000000 3 C 2.537706 2.589688 0.000000 4 C 1.554951 2.537706 1.553419 0.000000 5 H 1.094683 2.171395 3.288743 2.204889 0.000000 6 H 1.094773 2.174592 3.282633 2.197565 1.758686 7 H 2.204889 3.288740 2.171394 1.094684 2.355831 8 H 2.197566 3.282639 2.174592 1.094773 2.931511 9 C 2.525460 1.551643 2.535906 2.965407 2.756128 10 H 3.476955 2.173549 3.298364 3.973014 3.736481 11 C 2.965412 2.535906 1.551645 2.525462 3.355024 12 H 3.973013 3.298355 2.173546 3.476954 4.422714 13 H 3.499385 3.683317 1.093964 2.195044 4.190181 14 H 2.195044 1.093964 3.683317 3.499385 2.510895 15 C 2.873001 2.399911 1.513029 2.484035 3.864841 16 H 3.876982 3.436134 2.280948 3.326489 4.902881 17 C 2.484034 1.513029 2.399911 2.873004 3.432209 18 H 3.326488 2.280948 3.436133 3.876985 4.246215 19 O 2.947521 2.497194 3.488738 3.500237 2.608705 20 O 3.500258 3.488746 2.497199 2.947535 3.493542 21 C 3.300435 3.371064 3.371058 3.300427 2.881612 22 H 2.998426 3.556639 3.556625 2.998411 2.362553 23 H 4.368504 4.356855 4.356852 4.368498 3.847567 6 7 8 9 10 6 H 0.000000 7 H 2.931515 0.000000 8 H 2.334971 1.758685 0.000000 9 C 3.476981 3.355012 3.964456 0.000000 10 H 4.312639 4.422704 4.914099 1.094436 0.000000 11 C 3.964457 2.756125 3.476984 1.553555 2.211356 12 H 4.914092 3.736482 4.312638 2.211356 2.376682 13 H 4.174728 2.510896 2.504997 3.488380 4.179175 14 H 2.504998 4.190177 4.174733 2.178988 2.472421 15 C 3.283697 3.432209 2.766540 2.845285 3.264359 16 H 4.140663 4.246217 3.345215 3.851465 4.124731 17 C 2.766533 3.864840 3.283708 2.452305 2.733340 18 H 3.345207 4.902882 4.140675 3.297250 3.309426 19 O 3.947275 3.493510 4.575202 1.426574 2.037490 20 O 4.575222 2.608718 3.947286 2.365526 3.098139 21 C 4.367929 2.881593 4.367919 2.313930 3.093864 22 H 3.967013 2.362522 3.966994 2.939918 3.883271 23 H 5.419907 3.847552 5.419898 3.152505 3.698320 11 12 13 14 15 11 C 0.000000 12 H 1.094436 0.000000 13 H 2.178989 2.472422 0.000000 14 H 3.488380 4.179167 4.776661 0.000000 15 C 2.452304 2.733327 2.184104 3.342346 0.000000 16 H 3.297249 3.309413 2.511361 4.299825 1.086920 17 C 2.845282 3.264343 3.342346 2.184103 1.340051 18 H 3.851461 4.124713 4.299825 2.511360 2.144488 19 O 2.365527 3.098150 4.335498 2.801592 4.143111 20 O 1.426572 2.037489 2.801591 4.335507 3.754212 21 C 2.313928 3.093871 3.941567 3.941577 4.471868 22 H 2.939913 3.883272 4.107550 4.107573 4.737308 23 H 3.152505 3.698332 4.815031 4.815038 5.465082 16 17 18 19 20 16 H 0.000000 17 C 2.144488 0.000000 18 H 2.550226 1.086920 0.000000 19 O 5.180330 3.754211 4.581588 0.000000 20 O 4.581587 4.143113 5.180331 2.291908 0.000000 21 C 5.451850 4.471870 5.451853 1.412889 1.412891 22 H 5.736027 4.737314 5.736036 2.073643 2.073645 23 H 6.409744 5.465083 6.409746 2.051785 2.051784 21 22 23 21 C 0.000000 22 H 1.102290 0.000000 23 H 1.096836 1.795159 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705215 -0.777492 1.434043 2 6 0 0.798847 -1.294843 -0.027701 3 6 0 0.798839 1.294845 -0.027670 4 6 0 0.705206 0.777460 1.434061 5 1 0 -0.203330 -1.177942 1.895040 6 1 0 1.551665 -1.167503 2.008447 7 1 0 -0.203346 1.177889 1.895062 8 1 0 1.551647 1.167468 2.008480 9 6 0 -0.429032 -0.776771 -0.822377 10 1 0 -0.402216 -1.188326 -1.836129 11 6 0 -0.429034 0.776784 -0.822365 12 1 0 -0.402206 1.188356 -1.836110 13 1 0 0.819336 2.388332 -0.052641 14 1 0 0.819352 -2.388329 -0.052697 15 6 0 2.016388 0.670038 -0.672997 16 1 0 2.819722 1.275133 -1.085200 17 6 0 2.016391 -0.670013 -0.673015 18 1 0 2.819728 -1.275093 -1.085232 19 8 0 -1.683731 -1.145954 -0.252687 20 8 0 -1.683740 1.145954 -0.252686 21 6 0 -2.296071 -0.000004 0.302375 22 1 0 -2.190452 -0.000005 1.399594 23 1 0 -3.360628 -0.000006 0.038241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117288 1.1806725 1.0817653 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8901893565 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo Product\ExoProd(2)_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000003 -0.001943 0.000001 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584859023 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 -0.000009363 0.000257034 0.000337065 2 6 -0.000631764 -0.000501995 -0.000032371 3 6 -0.000632299 0.000502074 -0.000032710 4 6 -0.000009435 -0.000257048 0.000337194 5 1 -0.000173676 0.000100754 0.000078803 6 1 -0.000018283 -0.000084303 -0.000318885 7 1 -0.000173654 -0.000100792 0.000078836 8 1 -0.000018197 0.000084275 -0.000318948 9 6 0.000659421 -0.000485975 -0.000442159 10 1 -0.000056512 0.000373183 -0.000168721 11 6 0.000660622 0.000485859 -0.000442465 12 1 -0.000056771 -0.000373215 -0.000168799 13 1 0.000294472 0.000093619 0.000214550 14 1 0.000294409 -0.000093663 0.000214516 15 6 0.000634401 -0.000749502 -0.000207488 16 1 -0.000035200 0.000055663 0.000066541 17 6 0.000634348 0.000749513 -0.000207444 18 1 -0.000035189 -0.000055630 0.000066555 19 8 -0.000570057 0.000293890 0.000370039 20 8 -0.000570551 -0.000294285 0.000370934 21 6 -0.000170234 0.000000584 -0.000034653 22 1 0.000107419 0.000000050 0.000103460 23 1 -0.000123904 -0.000000089 0.000136151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749513 RMS 0.000330833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722991 RMS 0.000163504 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= -2.12D-04 DEPred=-2.04D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 6.8802D-01 2.2049D-01 Trust test= 1.04D+00 RLast= 7.35D-02 DXMaxT set to 4.09D-01 ITU= 1 1 0 Eigenvalues --- 0.00379 0.00673 0.01227 0.01600 0.01699 Eigenvalues --- 0.01910 0.01938 0.02853 0.03156 0.03671 Eigenvalues --- 0.04221 0.04305 0.04421 0.04938 0.04952 Eigenvalues --- 0.05054 0.05241 0.05574 0.06622 0.06808 Eigenvalues --- 0.07596 0.07644 0.07759 0.07764 0.08242 Eigenvalues --- 0.08402 0.08918 0.09796 0.10010 0.10243 Eigenvalues --- 0.11919 0.11985 0.12310 0.15991 0.16023 Eigenvalues --- 0.16320 0.19029 0.20505 0.21151 0.21786 Eigenvalues --- 0.24198 0.25781 0.26017 0.27789 0.28490 Eigenvalues --- 0.30944 0.33389 0.34024 0.34256 0.34275 Eigenvalues --- 0.34295 0.34313 0.34319 0.34326 0.34346 Eigenvalues --- 0.34433 0.35176 0.35183 0.39082 0.39329 Eigenvalues --- 0.42399 0.43136 0.51493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.06868220D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04508 -0.04508 Iteration 1 RMS(Cart)= 0.00366516 RMS(Int)= 0.00000824 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93554 0.00014 0.00022 0.00081 0.00103 2.93657 R2 2.93843 -0.00016 0.00009 -0.00045 -0.00036 2.93807 R3 2.06865 0.00014 -0.00001 0.00042 0.00041 2.06906 R4 2.06882 -0.00015 -0.00003 -0.00044 -0.00047 2.06835 R5 2.93218 0.00014 -0.00106 -0.00090 -0.00196 2.93022 R6 2.06729 0.00009 0.00006 0.00028 0.00034 2.06763 R7 2.85921 0.00072 0.00019 0.00228 0.00248 2.86169 R8 2.93554 0.00014 0.00022 0.00081 0.00103 2.93657 R9 2.93218 0.00014 -0.00106 -0.00090 -0.00196 2.93022 R10 2.06729 0.00009 0.00006 0.00028 0.00034 2.06763 R11 2.85921 0.00072 0.00019 0.00228 0.00248 2.86169 R12 2.06865 0.00014 -0.00001 0.00042 0.00041 2.06906 R13 2.06882 -0.00015 -0.00003 -0.00044 -0.00047 2.06835 R14 2.06818 0.00001 0.00004 0.00005 0.00008 2.06827 R15 2.93579 -0.00003 0.00045 0.00164 0.00210 2.93789 R16 2.69583 0.00072 0.00018 0.00215 0.00233 2.69817 R17 2.06818 0.00001 0.00004 0.00005 0.00008 2.06827 R18 2.69583 0.00072 0.00018 0.00215 0.00233 2.69816 R19 2.05398 -0.00002 -0.00002 -0.00006 -0.00008 2.05390 R20 2.53233 -0.00026 0.00004 -0.00077 -0.00073 2.53160 R21 2.05398 -0.00002 -0.00002 -0.00006 -0.00008 2.05390 R22 2.66997 0.00000 -0.00004 -0.00037 -0.00041 2.66956 R23 2.66998 0.00000 -0.00004 -0.00038 -0.00042 2.66956 R24 2.08303 0.00011 0.00000 0.00033 0.00033 2.08336 R25 2.07272 0.00009 -0.00002 0.00026 0.00024 2.07297 A1 1.91033 0.00007 -0.00008 0.00028 0.00020 1.91054 A2 1.90124 0.00011 -0.00014 0.00089 0.00075 1.90200 A3 1.90548 -0.00025 0.00010 -0.00242 -0.00232 1.90316 A4 1.94529 -0.00011 0.00009 -0.00098 -0.00090 1.94440 A5 1.93504 0.00011 0.00001 0.00109 0.00111 1.93615 A6 1.86547 0.00007 0.00001 0.00110 0.00111 1.86659 A7 1.89973 -0.00015 0.00045 -0.00106 -0.00060 1.89913 A8 1.93427 -0.00004 -0.00026 -0.00147 -0.00174 1.93254 A9 1.88841 -0.00009 -0.00038 -0.00119 -0.00157 1.88684 A10 1.91439 0.00017 0.00034 0.00327 0.00361 1.91800 A11 1.85509 0.00012 0.00010 0.00169 0.00179 1.85688 A12 1.96921 -0.00002 -0.00022 -0.00118 -0.00141 1.96780 A13 1.89973 -0.00015 0.00045 -0.00106 -0.00060 1.89913 A14 1.93427 -0.00004 -0.00026 -0.00147 -0.00174 1.93254 A15 1.88841 -0.00009 -0.00038 -0.00119 -0.00157 1.88684 A16 1.91439 0.00017 0.00034 0.00327 0.00361 1.91800 A17 1.85509 0.00012 0.00010 0.00169 0.00179 1.85688 A18 1.96921 -0.00002 -0.00022 -0.00118 -0.00141 1.96780 A19 1.91033 0.00007 -0.00008 0.00028 0.00020 1.91054 A20 1.94529 -0.00011 0.00009 -0.00098 -0.00090 1.94440 A21 1.93505 0.00011 0.00001 0.00109 0.00111 1.93615 A22 1.90124 0.00011 -0.00014 0.00089 0.00075 1.90200 A23 1.90548 -0.00025 0.00010 -0.00242 -0.00232 1.90316 A24 1.86547 0.00007 0.00001 0.00110 0.00111 1.86658 A25 1.90652 0.00022 0.00042 0.00312 0.00353 1.91005 A26 1.91122 0.00004 0.00001 0.00011 0.00012 1.91134 A27 1.98785 -0.00010 0.00018 -0.00150 -0.00132 1.98653 A28 1.95633 -0.00022 -0.00020 -0.00281 -0.00301 1.95332 A29 1.86935 0.00016 -0.00039 0.00195 0.00156 1.87091 A30 1.83256 -0.00012 -0.00005 -0.00115 -0.00120 1.83136 A31 1.91122 0.00004 0.00001 0.00011 0.00012 1.91134 A32 1.90651 0.00022 0.00042 0.00312 0.00353 1.91005 A33 1.98786 -0.00010 0.00018 -0.00150 -0.00133 1.98653 A34 1.95633 -0.00022 -0.00020 -0.00281 -0.00301 1.95332 A35 1.83256 -0.00012 -0.00005 -0.00115 -0.00121 1.83136 A36 1.86935 0.00016 -0.00039 0.00195 0.00156 1.87091 A37 2.12541 -0.00008 0.00007 -0.00050 -0.00043 2.12498 A38 1.99650 0.00000 -0.00007 0.00010 0.00003 1.99652 A39 2.16120 0.00009 0.00000 0.00037 0.00037 2.16158 A40 1.99650 0.00000 -0.00007 0.00010 0.00003 1.99652 A41 2.12541 -0.00008 0.00007 -0.00050 -0.00043 2.12498 A42 2.16120 0.00009 0.00000 0.00037 0.00037 2.16158 A43 1.90516 0.00020 -0.00008 0.00107 0.00099 1.90615 A44 1.90516 0.00020 -0.00008 0.00107 0.00099 1.90615 A45 1.89196 -0.00018 0.00023 -0.00170 -0.00148 1.89048 A46 1.92786 0.00002 0.00002 -0.00019 -0.00016 1.92770 A47 1.90290 0.00009 -0.00015 0.00105 0.00090 1.90380 A48 1.92786 0.00002 0.00002 -0.00019 -0.00016 1.92770 A49 1.90290 0.00009 -0.00015 0.00105 0.00090 1.90380 A50 1.90997 -0.00004 0.00003 0.00000 0.00002 1.90999 D1 -1.05328 0.00001 0.00024 -0.00033 -0.00009 -1.05337 D2 3.12315 -0.00009 -0.00031 -0.00278 -0.00310 3.12005 D3 0.95558 0.00002 0.00040 0.00048 0.00087 0.95645 D4 1.07766 -0.00002 0.00021 -0.00081 -0.00059 1.07706 D5 -1.02910 -0.00012 -0.00034 -0.00326 -0.00360 -1.03270 D6 3.08651 -0.00001 0.00037 0.00000 0.00037 3.08688 D7 3.10892 -0.00001 0.00021 -0.00034 -0.00013 3.10879 D8 1.00216 -0.00011 -0.00035 -0.00279 -0.00313 0.99903 D9 -1.16541 0.00000 0.00036 0.00047 0.00084 -1.16457 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10431 0.00011 -0.00017 0.00067 0.00051 2.10482 D12 -2.10306 0.00020 -0.00008 0.00214 0.00205 -2.10101 D13 -2.10432 -0.00011 0.00017 -0.00066 -0.00050 -2.10482 D14 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07580 0.00009 0.00008 0.00147 0.00155 2.07735 D16 2.10305 -0.00020 0.00009 -0.00213 -0.00204 2.10101 D17 -2.07582 -0.00009 -0.00008 -0.00146 -0.00154 -2.07736 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 -3.08082 -0.00013 -0.00016 -0.00117 -0.00133 -3.08215 D20 1.05383 -0.00002 -0.00019 0.00022 0.00004 1.05387 D21 -0.99182 0.00017 -0.00024 0.00254 0.00230 -0.98952 D22 -0.96188 -0.00015 0.00002 -0.00162 -0.00161 -0.96348 D23 -3.11041 -0.00005 -0.00001 -0.00023 -0.00024 -3.11064 D24 1.12713 0.00014 -0.00007 0.00209 0.00202 1.12915 D25 1.17203 -0.00001 0.00001 -0.00015 -0.00014 1.17189 D26 -0.97650 0.00009 -0.00002 0.00125 0.00123 -0.97527 D27 -3.02215 0.00028 -0.00008 0.00357 0.00349 -3.01866 D28 -1.00746 0.00002 -0.00043 -0.00045 -0.00089 -1.00835 D29 2.12115 -0.00001 -0.00079 -0.00197 -0.00276 2.11839 D30 1.03046 -0.00013 -0.00004 -0.00140 -0.00144 1.02902 D31 -2.12411 -0.00016 -0.00040 -0.00291 -0.00331 -2.12742 D32 3.12922 0.00014 0.00032 0.00306 0.00337 3.13259 D33 -0.02535 0.00012 -0.00004 0.00154 0.00150 -0.02385 D34 1.05328 -0.00001 -0.00024 0.00033 0.00009 1.05337 D35 -1.07765 0.00002 -0.00021 0.00080 0.00059 -1.07706 D36 -3.10892 0.00001 -0.00021 0.00033 0.00012 -3.10879 D37 -3.12314 0.00009 0.00031 0.00278 0.00309 -3.12005 D38 1.02911 0.00012 0.00034 0.00325 0.00359 1.03270 D39 -1.00216 0.00011 0.00035 0.00278 0.00313 -0.99903 D40 -0.95557 -0.00002 -0.00040 -0.00048 -0.00088 -0.95645 D41 -3.08651 0.00001 -0.00037 -0.00001 -0.00038 -3.08688 D42 1.16542 0.00000 -0.00036 -0.00048 -0.00084 1.16457 D43 -1.05383 0.00002 0.00019 -0.00023 -0.00004 -1.05387 D44 3.08083 0.00013 0.00016 0.00116 0.00132 3.08216 D45 0.99183 -0.00017 0.00024 -0.00255 -0.00231 0.98952 D46 3.11041 0.00005 0.00001 0.00022 0.00023 3.11065 D47 0.96189 0.00015 -0.00002 0.00161 0.00160 0.96349 D48 -1.12712 -0.00014 0.00007 -0.00210 -0.00203 -1.12915 D49 0.97651 -0.00009 0.00002 -0.00125 -0.00123 0.97528 D50 -1.17202 0.00001 -0.00001 0.00014 0.00013 -1.17188 D51 3.02216 -0.00028 0.00008 -0.00357 -0.00349 3.01867 D52 -2.12115 0.00001 0.00079 0.00197 0.00276 -2.11839 D53 1.00747 -0.00002 0.00043 0.00045 0.00088 1.00835 D54 2.12411 0.00016 0.00040 0.00291 0.00331 2.12742 D55 -1.03046 0.00013 0.00004 0.00139 0.00143 -1.02902 D56 0.02535 -0.00012 0.00004 -0.00155 -0.00150 0.02385 D57 -3.12922 -0.00014 -0.00032 -0.00306 -0.00337 -3.13259 D58 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11874 0.00016 0.00040 0.00217 0.00257 2.12131 D60 -2.14099 0.00017 -0.00019 0.00242 0.00223 -2.13876 D61 -2.11876 -0.00016 -0.00040 -0.00216 -0.00255 -2.12132 D62 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D63 2.02344 0.00001 -0.00059 0.00026 -0.00033 2.02311 D64 2.14097 -0.00017 0.00019 -0.00241 -0.00222 2.13875 D65 -2.02347 -0.00001 0.00059 -0.00025 0.00034 -2.02313 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D67 1.90052 -0.00014 0.00004 -0.00462 -0.00458 1.89594 D68 -2.27277 0.00019 0.00040 -0.00027 0.00013 -2.27264 D69 -0.19014 -0.00005 -0.00004 -0.00315 -0.00319 -0.19333 D70 -1.90050 0.00014 -0.00004 0.00462 0.00457 -1.89593 D71 0.19016 0.00005 0.00004 0.00314 0.00318 0.19334 D72 2.27279 -0.00019 -0.00040 0.00026 -0.00014 2.27265 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12831 0.00003 0.00037 0.00156 0.00193 -3.12639 D75 3.12831 -0.00003 -0.00037 -0.00156 -0.00192 3.12639 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.31740 0.00006 0.00013 0.00509 0.00521 0.32262 D78 -1.79704 0.00014 -0.00006 0.00651 0.00645 -1.79059 D79 2.38680 0.00012 -0.00001 0.00596 0.00595 2.39275 D80 -0.31741 -0.00006 -0.00013 -0.00508 -0.00521 -0.32262 D81 1.79703 -0.00014 0.00006 -0.00650 -0.00644 1.79058 D82 -2.38681 -0.00012 0.00001 -0.00596 -0.00595 -2.39276 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.022392 0.001800 NO RMS Displacement 0.003665 0.001200 NO Predicted change in Energy=-1.703893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703230 -0.777407 1.433173 2 6 0 0.798265 -1.295227 -0.028893 3 6 0 0.798255 1.295233 -0.028841 4 6 0 0.703224 0.777354 1.433204 5 1 0 -0.206015 -1.177025 1.894020 6 1 0 1.549763 -1.168467 2.006263 7 1 0 -0.206025 1.176946 1.894067 8 1 0 1.549752 1.168398 2.006312 9 6 0 -0.428418 -0.777317 -0.823497 10 1 0 -0.403754 -1.185822 -1.838583 11 6 0 -0.428423 0.777347 -0.823468 12 1 0 -0.403755 1.185889 -1.838538 13 1 0 0.821814 2.388889 -0.051485 14 1 0 0.821831 -2.388882 -0.051581 15 6 0 2.018650 0.669853 -0.671303 16 1 0 2.823693 1.275265 -1.079578 17 6 0 2.018655 -0.669811 -0.671330 18 1 0 2.823702 -1.275201 -1.079629 19 8 0 -1.683568 -1.145166 -0.250851 20 8 0 -1.683578 1.145166 -0.250817 21 6 0 -2.292710 -0.000011 0.308796 22 1 0 -2.178551 -0.000028 1.405337 23 1 0 -3.359408 -0.000011 0.052887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553964 0.000000 3 C 2.538179 2.590460 0.000000 4 C 1.554761 2.538179 1.553964 0.000000 5 H 1.094898 2.172590 3.289075 2.204238 0.000000 6 H 1.094522 2.173173 3.282717 2.198009 1.759383 7 H 2.204238 3.289074 2.172589 1.094898 2.353971 8 H 2.198009 3.282718 2.173173 1.094522 2.931951 9 C 2.524517 1.550605 2.536074 2.964847 2.755745 10 H 3.478017 2.175269 3.297822 3.972915 3.737848 11 C 2.964848 2.536074 1.550606 2.524518 3.354665 12 H 3.972914 3.297818 2.175268 3.478017 4.422042 13 H 3.499101 3.684261 1.094144 2.194404 4.190127 14 H 2.194404 1.094144 3.684260 3.499100 2.512057 15 C 2.872927 2.400743 1.514339 2.484120 3.865356 16 H 3.876047 3.437110 2.281851 3.325414 4.902565 17 C 2.484120 1.514339 2.400743 2.872927 3.433285 18 H 3.325413 2.281851 3.437110 3.876047 4.246342 19 O 2.944145 2.496252 3.487733 3.496984 2.604736 20 O 3.496994 3.487737 2.496255 2.944153 3.489425 21 C 3.293058 3.368344 3.368342 3.293055 2.872733 22 H 2.984921 3.549082 3.549076 2.984916 2.348410 23 H 4.360570 4.355516 4.355514 4.360568 3.836538 6 7 8 9 10 6 H 0.000000 7 H 2.931952 0.000000 8 H 2.336865 1.759383 0.000000 9 C 3.474729 3.354662 3.963179 0.000000 10 H 4.312699 4.422041 4.913426 1.094479 0.000000 11 C 3.963179 2.755745 3.474731 1.554664 2.210226 12 H 4.913423 3.737849 4.312699 2.210226 2.371711 13 H 4.173610 2.512057 2.500805 3.490551 4.180227 14 H 2.500804 4.190127 4.173611 2.180853 2.478465 15 C 3.281560 3.433285 2.763699 2.847035 3.267126 16 H 4.137286 4.246342 3.340219 3.854205 4.129098 17 C 2.763697 3.865356 3.281562 2.454156 2.738031 18 H 3.340216 4.902565 4.137289 3.299967 3.316696 19 O 3.943290 3.489414 4.571840 1.427808 2.039723 20 O 4.571849 2.604745 3.943298 2.366290 3.097169 21 C 4.360193 2.872728 4.360190 2.315573 3.096053 22 H 3.953060 2.348400 3.953054 2.938510 3.883172 23 H 5.411186 3.836534 5.411184 3.156415 3.704011 11 12 13 14 15 11 C 0.000000 12 H 1.094479 0.000000 13 H 2.180853 2.478464 0.000000 14 H 3.490551 4.180223 4.777771 0.000000 15 C 2.454155 2.738024 2.184417 3.342497 0.000000 16 H 3.299966 3.316689 2.510907 4.300023 1.086879 17 C 2.847034 3.267120 3.342497 2.184417 1.339664 18 H 3.854204 4.129090 4.300023 2.510907 2.144312 19 O 2.366291 3.097175 4.336615 2.804205 4.144574 20 O 1.427807 2.039722 2.804205 4.336619 3.756225 21 C 2.315572 3.096056 3.941688 3.941693 4.471816 22 H 2.938507 3.883172 4.102614 4.102624 4.730504 23 H 3.156415 3.704017 4.816675 4.816678 5.467786 16 17 18 19 20 16 H 0.000000 17 C 2.144312 0.000000 18 H 2.550466 1.086879 0.000000 19 O 5.182728 3.756224 4.584677 0.000000 20 O 4.584677 4.144575 5.182729 2.290332 0.000000 21 C 5.452659 4.471817 5.452661 1.412671 1.412671 22 H 5.729189 4.730506 5.729193 2.073477 2.073478 23 H 6.414012 5.467787 6.414013 2.052335 2.052334 21 22 23 21 C 0.000000 22 H 1.102467 0.000000 23 H 1.096966 1.795424 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700226 -0.777389 1.433521 2 6 0 0.797822 -1.295229 -0.028369 3 6 0 0.797819 1.295230 -0.028354 4 6 0 0.700224 0.777373 1.433530 5 1 0 -0.209826 -1.176998 1.892780 6 1 0 1.545753 -1.168442 2.008099 7 1 0 -0.209831 1.176973 1.892792 8 1 0 1.545747 1.168422 2.008115 9 6 0 -0.427466 -0.777328 -0.825129 10 1 0 -0.401023 -1.185848 -1.840165 11 6 0 -0.427467 0.777335 -0.825122 12 1 0 -0.401018 1.185864 -1.840154 13 1 0 0.821419 2.388886 -0.050972 14 1 0 0.821426 -2.388885 -0.051000 15 6 0 2.019336 0.669838 -0.668667 16 1 0 2.825094 1.275242 -1.075539 17 6 0 2.019338 -0.669826 -0.668675 18 1 0 2.825098 -1.275224 -1.075554 19 8 0 -1.683618 -1.145166 -0.254678 20 8 0 -1.683622 1.145166 -0.254677 21 6 0 -2.293737 -0.000002 0.303884 22 1 0 -2.181499 -0.000003 1.400623 23 1 0 -3.359985 -0.000002 0.046106 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0123843 1.1811057 1.0820726 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9045449328 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.24D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo Product\ExoProd(2)_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000702 0.000001 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876335 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 -0.000058208 0.000183603 0.000103998 2 6 0.000176184 -0.000370575 0.000142295 3 6 0.000175874 0.000370621 0.000142090 4 6 -0.000058315 -0.000183577 0.000104091 5 1 0.000056708 0.000025795 -0.000005657 6 1 0.000024490 -0.000034111 -0.000058061 7 1 0.000056690 -0.000025840 -0.000005643 8 1 0.000024531 0.000034097 -0.000058128 9 6 -0.000110596 0.000155278 -0.000058454 10 1 -0.000121242 0.000050229 0.000050424 11 6 -0.000110053 -0.000155291 -0.000058657 12 1 -0.000121320 -0.000050289 0.000050340 13 1 0.000047410 -0.000033073 0.000012258 14 1 0.000047394 0.000033067 0.000012238 15 6 0.000040187 -0.000240311 -0.000023940 16 1 -0.000037354 0.000075148 0.000028319 17 6 0.000040092 0.000240278 -0.000024049 18 1 -0.000037358 -0.000075150 0.000028304 19 8 -0.000218454 -0.000161178 -0.000135261 20 8 -0.000218613 0.000161083 -0.000134752 21 6 0.000395283 0.000000244 -0.000174209 22 1 -0.000022187 0.000000025 0.000023455 23 1 0.000028857 -0.000000074 0.000038999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395283 RMS 0.000127770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344888 RMS 0.000063085 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= -1.73D-05 DEPred=-1.70D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 6.8802D-01 7.7970D-02 Trust test= 1.02D+00 RLast= 2.60D-02 DXMaxT set to 4.09D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00379 0.00674 0.01221 0.01482 0.01698 Eigenvalues --- 0.01909 0.01954 0.02843 0.03157 0.03670 Eigenvalues --- 0.04024 0.04222 0.04430 0.04905 0.04939 Eigenvalues --- 0.05107 0.05236 0.05627 0.06626 0.07104 Eigenvalues --- 0.07549 0.07647 0.07750 0.07759 0.08238 Eigenvalues --- 0.08526 0.09005 0.09765 0.10042 0.10239 Eigenvalues --- 0.11875 0.11910 0.12300 0.15959 0.15988 Eigenvalues --- 0.16311 0.19027 0.20711 0.21717 0.21781 Eigenvalues --- 0.24271 0.26018 0.26648 0.27560 0.28490 Eigenvalues --- 0.30722 0.33377 0.34038 0.34256 0.34277 Eigenvalues --- 0.34295 0.34310 0.34313 0.34346 0.34382 Eigenvalues --- 0.34649 0.35176 0.35186 0.39065 0.39124 Eigenvalues --- 0.43089 0.43127 0.51382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.47825030D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01440 -0.00656 -0.00783 Iteration 1 RMS(Cart)= 0.00079992 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93657 0.00008 0.00005 0.00030 0.00035 2.93692 R2 2.93807 -0.00005 0.00001 -0.00038 -0.00038 2.93770 R3 2.06906 -0.00006 0.00000 -0.00013 -0.00013 2.06893 R4 2.06835 0.00000 -0.00001 -0.00002 -0.00003 2.06831 R5 2.93022 0.00034 -0.00021 0.00121 0.00100 2.93122 R6 2.06763 -0.00003 0.00002 -0.00010 -0.00008 2.06755 R7 2.86169 0.00003 0.00007 0.00034 0.00041 2.86210 R8 2.93657 0.00008 0.00005 0.00030 0.00035 2.93692 R9 2.93022 0.00034 -0.00021 0.00121 0.00100 2.93122 R10 2.06763 -0.00003 0.00002 -0.00010 -0.00008 2.06755 R11 2.86169 0.00003 0.00007 0.00034 0.00041 2.86210 R12 2.06906 -0.00006 0.00000 -0.00013 -0.00013 2.06893 R13 2.06835 0.00000 -0.00001 -0.00002 -0.00003 2.06831 R14 2.06827 -0.00007 0.00001 -0.00021 -0.00020 2.06807 R15 2.93789 0.00005 0.00011 0.00019 0.00030 2.93819 R16 2.69817 -0.00003 0.00007 0.00013 0.00019 2.69836 R17 2.06827 -0.00007 0.00001 -0.00021 -0.00020 2.06807 R18 2.69816 -0.00003 0.00007 0.00013 0.00019 2.69836 R19 2.05390 0.00000 0.00000 0.00001 0.00001 2.05391 R20 2.53160 -0.00008 0.00000 -0.00014 -0.00015 2.53145 R21 2.05390 0.00000 0.00000 0.00001 0.00001 2.05391 R22 2.66956 -0.00008 -0.00001 -0.00015 -0.00016 2.66940 R23 2.66956 -0.00008 -0.00001 -0.00015 -0.00016 2.66940 R24 2.08336 0.00002 0.00001 0.00008 0.00009 2.08345 R25 2.07297 -0.00004 0.00000 -0.00008 -0.00008 2.07289 A1 1.91054 0.00002 -0.00001 0.00033 0.00032 1.91086 A2 1.90200 0.00002 -0.00001 0.00040 0.00039 1.90238 A3 1.90316 -0.00007 -0.00002 -0.00099 -0.00101 1.90215 A4 1.94440 -0.00001 0.00000 -0.00002 -0.00002 1.94438 A5 1.93615 0.00002 0.00002 0.00014 0.00016 1.93631 A6 1.86659 0.00001 0.00002 0.00012 0.00013 1.86672 A7 1.89913 0.00005 0.00007 0.00021 0.00028 1.89941 A8 1.93254 0.00002 -0.00007 0.00013 0.00006 1.93259 A9 1.88684 -0.00007 -0.00009 -0.00067 -0.00076 1.88609 A10 1.91800 0.00000 0.00011 0.00073 0.00084 1.91884 A11 1.85688 -0.00001 0.00004 -0.00030 -0.00026 1.85662 A12 1.96780 0.00001 -0.00006 -0.00012 -0.00018 1.96762 A13 1.89913 0.00005 0.00007 0.00021 0.00028 1.89941 A14 1.93254 0.00002 -0.00007 0.00013 0.00006 1.93259 A15 1.88684 -0.00007 -0.00009 -0.00067 -0.00076 1.88609 A16 1.91800 0.00000 0.00011 0.00073 0.00084 1.91884 A17 1.85688 -0.00001 0.00004 -0.00030 -0.00026 1.85662 A18 1.96780 0.00001 -0.00006 -0.00012 -0.00018 1.96762 A19 1.91054 0.00002 -0.00001 0.00033 0.00032 1.91086 A20 1.94440 -0.00001 0.00000 -0.00002 -0.00002 1.94438 A21 1.93615 0.00002 0.00002 0.00014 0.00016 1.93631 A22 1.90200 0.00002 -0.00001 0.00040 0.00039 1.90238 A23 1.90316 -0.00007 -0.00002 -0.00099 -0.00101 1.90215 A24 1.86658 0.00001 0.00002 0.00012 0.00013 1.86672 A25 1.91005 0.00005 0.00012 0.00060 0.00072 1.91077 A26 1.91134 -0.00003 0.00000 0.00012 0.00012 1.91146 A27 1.98653 0.00003 0.00001 0.00064 0.00066 1.98718 A28 1.95332 -0.00002 -0.00008 -0.00067 -0.00075 1.95257 A29 1.87091 -0.00008 -0.00005 -0.00086 -0.00091 1.87000 A30 1.83136 0.00004 -0.00003 0.00011 0.00008 1.83144 A31 1.91134 -0.00003 0.00000 0.00012 0.00012 1.91146 A32 1.91005 0.00005 0.00012 0.00060 0.00072 1.91077 A33 1.98653 0.00003 0.00001 0.00064 0.00065 1.98719 A34 1.95332 -0.00002 -0.00008 -0.00067 -0.00075 1.95257 A35 1.83136 0.00004 -0.00003 0.00011 0.00008 1.83144 A36 1.87091 -0.00008 -0.00005 -0.00086 -0.00091 1.87000 A37 2.12498 -0.00011 0.00001 -0.00072 -0.00072 2.12426 A38 1.99652 0.00004 -0.00001 0.00029 0.00028 1.99680 A39 2.16158 0.00007 0.00001 0.00043 0.00044 2.16201 A40 1.99652 0.00004 -0.00001 0.00029 0.00028 1.99680 A41 2.12498 -0.00011 0.00001 -0.00072 -0.00072 2.12426 A42 2.16158 0.00007 0.00001 0.00043 0.00044 2.16201 A43 1.90615 -0.00017 0.00000 -0.00091 -0.00091 1.90523 A44 1.90615 -0.00017 0.00000 -0.00091 -0.00091 1.90523 A45 1.89048 0.00024 0.00002 0.00068 0.00069 1.89118 A46 1.92770 -0.00002 0.00000 0.00010 0.00010 1.92780 A47 1.90380 -0.00008 -0.00001 -0.00022 -0.00024 1.90356 A48 1.92770 -0.00002 0.00000 0.00010 0.00010 1.92780 A49 1.90380 -0.00008 -0.00001 -0.00022 -0.00024 1.90356 A50 1.90999 -0.00002 0.00000 -0.00043 -0.00042 1.90956 D1 -1.05337 0.00001 0.00004 0.00047 0.00051 -1.05287 D2 3.12005 -0.00004 -0.00010 -0.00066 -0.00075 3.11930 D3 0.95645 -0.00001 0.00008 -0.00013 -0.00005 0.95640 D4 1.07706 0.00003 0.00003 0.00090 0.00093 1.07799 D5 -1.03270 -0.00002 -0.00011 -0.00022 -0.00033 -1.03303 D6 3.08688 0.00000 0.00007 0.00030 0.00037 3.08726 D7 3.10879 0.00002 0.00003 0.00071 0.00075 3.10954 D8 0.99903 -0.00003 -0.00011 -0.00041 -0.00052 0.99852 D9 -1.16457 -0.00001 0.00008 0.00011 0.00019 -1.16438 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10482 0.00004 -0.00002 0.00071 0.00068 2.10550 D12 -2.10101 0.00005 0.00001 0.00093 0.00095 -2.10007 D13 -2.10482 -0.00004 0.00002 -0.00071 -0.00068 -2.10550 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07735 0.00002 0.00004 0.00022 0.00026 2.07762 D16 2.10101 -0.00005 -0.00001 -0.00093 -0.00094 2.10006 D17 -2.07736 -0.00002 -0.00004 -0.00022 -0.00026 -2.07762 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.08215 -0.00005 -0.00005 -0.00097 -0.00102 -3.08317 D20 1.05387 -0.00005 -0.00003 -0.00060 -0.00063 1.05324 D21 -0.98952 -0.00010 -0.00001 -0.00122 -0.00123 -0.99074 D22 -0.96348 0.00001 -0.00002 -0.00022 -0.00024 -0.96373 D23 -3.11064 0.00002 -0.00001 0.00014 0.00014 -3.11051 D24 1.12915 -0.00004 0.00002 -0.00047 -0.00046 1.12870 D25 1.17189 0.00002 0.00000 -0.00014 -0.00014 1.17175 D26 -0.97527 0.00002 0.00001 0.00023 0.00025 -0.97503 D27 -3.01866 -0.00003 0.00004 -0.00039 -0.00035 -3.01901 D28 -1.00835 0.00000 -0.00009 0.00012 0.00004 -1.00831 D29 2.11839 -0.00001 -0.00018 -0.00008 -0.00026 2.11813 D30 1.02902 0.00002 -0.00003 -0.00011 -0.00014 1.02888 D31 -2.12742 0.00001 -0.00012 -0.00032 -0.00044 -2.12786 D32 3.13259 0.00002 0.00010 0.00052 0.00062 3.13321 D33 -0.02385 0.00001 0.00001 0.00031 0.00032 -0.02353 D34 1.05337 -0.00001 -0.00004 -0.00047 -0.00051 1.05287 D35 -1.07706 -0.00003 -0.00003 -0.00090 -0.00093 -1.07799 D36 -3.10879 -0.00002 -0.00003 -0.00071 -0.00075 -3.10954 D37 -3.12005 0.00004 0.00010 0.00066 0.00075 -3.11930 D38 1.03270 0.00002 0.00011 0.00022 0.00033 1.03303 D39 -0.99903 0.00003 0.00011 0.00041 0.00051 -0.99852 D40 -0.95645 0.00001 -0.00008 0.00013 0.00005 -0.95640 D41 -3.08688 0.00000 -0.00007 -0.00030 -0.00037 -3.08726 D42 1.16457 0.00001 -0.00008 -0.00012 -0.00019 1.16438 D43 -1.05387 0.00005 0.00003 0.00060 0.00063 -1.05324 D44 3.08216 0.00005 0.00005 0.00097 0.00101 3.08317 D45 0.98952 0.00010 0.00001 0.00122 0.00122 0.99075 D46 3.11065 -0.00002 0.00001 -0.00015 -0.00014 3.11051 D47 0.96349 -0.00001 0.00002 0.00022 0.00024 0.96373 D48 -1.12915 0.00004 -0.00002 0.00047 0.00045 -1.12869 D49 0.97528 -0.00002 -0.00001 -0.00023 -0.00025 0.97503 D50 -1.17188 -0.00002 0.00000 0.00013 0.00013 -1.17175 D51 3.01867 0.00003 -0.00004 0.00038 0.00035 3.01902 D52 -2.11839 0.00001 0.00018 0.00008 0.00026 -2.11813 D53 1.00835 0.00000 0.00009 -0.00012 -0.00004 1.00831 D54 2.12742 -0.00001 0.00012 0.00032 0.00044 2.12786 D55 -1.02902 -0.00002 0.00003 0.00011 0.00014 -1.02888 D56 0.02385 -0.00001 -0.00001 -0.00031 -0.00032 0.02353 D57 -3.13259 -0.00002 -0.00010 -0.00052 -0.00062 -3.13321 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.12131 0.00004 0.00011 0.00039 0.00050 2.12181 D60 -2.13876 -0.00005 0.00000 -0.00089 -0.00089 -2.13965 D61 -2.12132 -0.00004 -0.00011 -0.00039 -0.00050 -2.12181 D62 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.02311 -0.00008 -0.00011 -0.00128 -0.00139 2.02172 D64 2.13875 0.00005 0.00000 0.00090 0.00090 2.13965 D65 -2.02313 0.00008 0.00011 0.00129 0.00140 -2.02173 D66 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 1.89594 0.00000 -0.00006 -0.00084 -0.00090 1.89504 D68 -2.27264 0.00002 0.00007 -0.00029 -0.00022 -2.27286 D69 -0.19333 -0.00002 -0.00005 -0.00142 -0.00147 -0.19480 D70 -1.89593 0.00000 0.00006 0.00084 0.00090 -1.89503 D71 0.19334 0.00002 0.00005 0.00141 0.00147 0.19481 D72 2.27265 -0.00002 -0.00007 0.00029 0.00021 2.27287 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12639 0.00002 0.00009 0.00022 0.00032 -3.12607 D75 3.12639 -0.00002 -0.00009 -0.00023 -0.00032 3.12607 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.32262 0.00008 0.00010 0.00257 0.00266 0.32528 D78 -1.79059 -0.00003 0.00008 0.00195 0.00204 -1.78855 D79 2.39275 0.00007 0.00008 0.00256 0.00265 2.39540 D80 -0.32262 -0.00008 -0.00010 -0.00256 -0.00266 -0.32528 D81 1.79058 0.00003 -0.00008 -0.00195 -0.00203 1.78855 D82 -2.39276 -0.00007 -0.00008 -0.00256 -0.00264 -2.39540 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.003058 0.001800 NO RMS Displacement 0.000800 0.001200 YES Predicted change in Energy=-2.121774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703515 -0.777308 1.433486 2 6 0 0.797981 -1.295658 -0.028625 3 6 0 0.797972 1.295665 -0.028573 4 6 0 0.703509 0.777255 1.433517 5 1 0 -0.205187 -1.176881 1.895285 6 1 0 1.550746 -1.168521 2.005405 7 1 0 -0.205197 1.176804 1.895331 8 1 0 1.550737 1.168453 2.005452 9 6 0 -0.428890 -0.777395 -0.823738 10 1 0 -0.404499 -1.185101 -1.839038 11 6 0 -0.428895 0.777425 -0.823708 12 1 0 -0.404503 1.185169 -1.838992 13 1 0 0.822271 2.389267 -0.050894 14 1 0 0.822288 -2.389259 -0.050989 15 6 0 2.018494 0.669813 -0.670848 16 1 0 2.823500 1.275624 -1.078619 17 6 0 2.018499 -0.669773 -0.670875 18 1 0 2.823508 -1.275562 -1.078670 19 8 0 -1.684742 -1.145384 -0.252469 20 8 0 -1.684751 1.145384 -0.252430 21 6 0 -2.292664 -0.000012 0.307846 22 1 0 -2.177370 -0.000030 1.404314 23 1 0 -3.359693 -0.000011 0.053498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554150 0.000000 3 C 2.538455 2.591323 0.000000 4 C 1.554563 2.538455 1.554149 0.000000 5 H 1.094832 2.172989 3.289535 2.203998 0.000000 6 H 1.094505 2.172578 3.282674 2.197934 1.759403 7 H 2.203998 3.289535 2.172989 1.094832 2.353685 8 H 2.197934 3.282675 2.172578 1.094505 2.931893 9 C 2.525352 1.551133 2.536741 2.965547 2.757302 10 H 3.478995 2.176184 3.298168 3.973429 3.739646 11 C 2.965548 2.536741 1.551133 2.525352 3.355932 12 H 3.973429 3.298166 2.176183 3.478994 4.423102 13 H 3.499240 3.685072 1.094100 2.194576 4.190548 14 H 2.194576 1.094100 3.685072 3.499240 2.512677 15 C 2.872552 2.401079 1.514557 2.483764 3.865240 16 H 3.875505 3.437544 2.281614 3.324690 4.902227 17 C 2.483764 1.514557 2.401079 2.872552 3.433237 18 H 3.324690 2.281614 3.437544 3.875506 4.245839 19 O 2.946472 2.497319 3.488942 3.498976 2.608240 20 O 3.498981 3.488944 2.497320 2.946476 3.492091 21 C 3.293682 3.368085 3.368084 3.293681 2.874464 22 H 2.984042 3.547489 3.547485 2.984039 2.348517 23 H 4.360988 4.355651 4.355650 4.360987 3.837721 6 7 8 9 10 6 H 0.000000 7 H 2.931894 0.000000 8 H 2.336974 1.759403 0.000000 9 C 3.475052 3.355930 3.963529 0.000000 10 H 4.313119 4.423101 4.913478 1.094373 0.000000 11 C 3.963530 2.757303 3.475053 1.554821 2.209750 12 H 4.913476 3.739647 4.313119 2.209750 2.370270 13 H 4.173356 2.512678 2.499921 3.491482 4.180733 14 H 2.499922 4.190548 4.173356 2.181901 2.480348 15 C 3.280334 3.433237 2.762249 2.847364 3.267456 16 H 4.135814 4.245839 3.338099 3.854594 4.129574 17 C 2.762249 3.865240 3.280336 2.454519 2.738811 18 H 3.338098 4.902228 4.135815 3.300191 3.317586 19 O 3.945493 3.492085 4.573879 1.427910 2.039068 20 O 4.573884 2.608245 3.945496 2.366571 3.096373 21 C 4.361069 2.874461 4.361067 2.314835 3.094949 22 H 3.952914 2.348511 3.952910 2.936953 3.881597 23 H 5.411818 3.837719 5.411816 3.156497 3.703957 11 12 13 14 15 11 C 0.000000 12 H 1.094373 0.000000 13 H 2.181901 2.480347 0.000000 14 H 3.491482 4.180731 4.778526 0.000000 15 C 2.454519 2.738808 2.184448 3.342613 0.000000 16 H 3.300190 3.317582 2.510246 4.300261 1.086884 17 C 2.847363 3.267452 3.342613 2.184448 1.339586 18 H 3.854593 4.129569 4.300261 2.510246 2.144493 19 O 2.366572 3.096377 4.338146 2.805890 4.145352 20 O 1.427909 2.039067 2.805890 4.338148 3.757029 21 C 2.314834 3.094951 3.942103 3.942106 4.471308 22 H 2.936952 3.881597 4.101734 4.101740 4.728664 23 H 3.156497 3.703960 4.817507 4.817509 5.467929 16 17 18 19 20 16 H 0.000000 17 C 2.144493 0.000000 18 H 2.551186 1.086884 0.000000 19 O 5.183440 3.757028 4.585180 0.000000 20 O 4.585180 4.145353 5.183440 2.290769 0.000000 21 C 5.452033 4.471309 5.452034 1.412586 1.412586 22 H 5.727211 4.728666 5.727214 2.073511 2.073512 23 H 6.414110 5.467929 6.414111 2.052062 2.052061 21 22 23 21 C 0.000000 22 H 1.102513 0.000000 23 H 1.096924 1.795158 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702109 -0.777286 1.433425 2 6 0 0.797785 -1.295661 -0.028599 3 6 0 0.797783 1.295662 -0.028590 4 6 0 0.702107 0.777277 1.433430 5 1 0 -0.206976 -1.176849 1.894478 6 1 0 1.548866 -1.168492 2.006052 7 1 0 -0.206979 1.176836 1.894485 8 1 0 1.548863 1.168482 2.006060 9 6 0 -0.428427 -0.777408 -0.824736 10 1 0 -0.403196 -1.185131 -1.840008 11 6 0 -0.428427 0.777412 -0.824732 12 1 0 -0.403193 1.185139 -1.840002 13 1 0 0.822104 2.389264 -0.050909 14 1 0 0.822108 -2.389263 -0.050924 15 6 0 2.018835 0.669796 -0.669844 16 1 0 2.824179 1.275598 -1.076959 17 6 0 2.018836 -0.669790 -0.669849 18 1 0 2.824181 -1.275588 -1.076967 19 8 0 -1.684752 -1.145384 -0.254501 20 8 0 -1.684754 1.145384 -0.254500 21 6 0 -2.293135 -0.000001 0.305291 22 1 0 -2.178748 -0.000001 1.401855 23 1 0 -3.359953 -0.000001 0.050060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118160 1.1806919 1.0816931 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8205711281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo Product\ExoProd(2)_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000360 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584878765 A.U. after 7 cycles NFock= 7 Conv=0.51D-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 -0.000022594 0.000058906 -0.000014060 2 6 0.000075619 -0.000036165 0.000032653 3 6 0.000075528 0.000036201 0.000032583 4 6 -0.000022600 -0.000058902 -0.000013973 5 1 0.000008944 -0.000001765 0.000000545 6 1 0.000007920 -0.000012125 0.000012122 7 1 0.000008957 0.000001746 0.000000524 8 1 0.000007927 0.000012118 0.000012107 9 6 -0.000004975 0.000074247 0.000014380 10 1 0.000010442 -0.000025954 0.000020774 11 6 -0.000004753 -0.000074293 0.000014265 12 1 0.000010394 0.000025911 0.000020749 13 1 -0.000016308 -0.000025558 -0.000015805 14 1 -0.000016323 0.000025558 -0.000015816 15 6 -0.000043798 -0.000065732 -0.000007685 16 1 -0.000012168 0.000025557 0.000005687 17 6 -0.000043810 0.000065739 -0.000007667 18 1 -0.000012167 -0.000025555 0.000005681 19 8 -0.000045248 0.000016255 -0.000102646 20 8 -0.000045317 -0.000016244 -0.000102413 21 6 0.000065331 0.000000080 0.000070011 22 1 0.000010798 0.000000014 0.000011547 23 1 0.000008204 -0.000000038 0.000026437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102646 RMS 0.000036467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048794 RMS 0.000014187 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= -2.43D-06 DEPred=-2.12D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.10D-03 DXNew= 6.8802D-01 2.7312D-02 Trust test= 1.15D+00 RLast= 9.10D-03 DXMaxT set to 4.09D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00379 0.00674 0.01032 0.01233 0.01698 Eigenvalues --- 0.01910 0.01957 0.02863 0.03156 0.03669 Eigenvalues --- 0.04221 0.04430 0.04431 0.04938 0.05086 Eigenvalues --- 0.05119 0.05236 0.05837 0.06628 0.07027 Eigenvalues --- 0.07503 0.07648 0.07753 0.07762 0.08240 Eigenvalues --- 0.08438 0.09169 0.09928 0.10024 0.10242 Eigenvalues --- 0.11895 0.11915 0.12305 0.15668 0.15987 Eigenvalues --- 0.16316 0.19026 0.20804 0.21673 0.21783 Eigenvalues --- 0.24582 0.26018 0.27497 0.28051 0.28490 Eigenvalues --- 0.31441 0.33368 0.34033 0.34256 0.34295 Eigenvalues --- 0.34307 0.34313 0.34323 0.34346 0.34478 Eigenvalues --- 0.34643 0.35176 0.35192 0.39063 0.39083 Eigenvalues --- 0.43080 0.43122 0.51258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.37423104D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15697 -0.13315 -0.03213 0.00832 Iteration 1 RMS(Cart)= 0.00082947 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93692 0.00000 0.00004 0.00006 0.00010 2.93702 R2 2.93770 -0.00004 -0.00008 -0.00016 -0.00024 2.93746 R3 2.06893 -0.00001 -0.00001 -0.00003 -0.00003 2.06890 R4 2.06831 0.00002 -0.00001 0.00004 0.00003 2.06835 R5 2.93122 0.00000 0.00031 -0.00014 0.00017 2.93139 R6 2.06755 -0.00003 -0.00002 -0.00007 -0.00009 2.06746 R7 2.86210 -0.00004 0.00009 -0.00009 -0.00001 2.86209 R8 2.93692 0.00000 0.00004 0.00006 0.00010 2.93702 R9 2.93122 0.00000 0.00031 -0.00014 0.00017 2.93139 R10 2.06755 -0.00003 -0.00002 -0.00007 -0.00009 2.06746 R11 2.86210 -0.00004 0.00009 -0.00009 -0.00001 2.86209 R12 2.06893 -0.00001 -0.00001 -0.00003 -0.00003 2.06890 R13 2.06831 0.00002 -0.00001 0.00004 0.00003 2.06835 R14 2.06807 -0.00001 -0.00004 -0.00003 -0.00006 2.06800 R15 2.93819 -0.00005 0.00001 -0.00006 -0.00004 2.93814 R16 2.69836 -0.00002 0.00005 0.00000 0.00005 2.69841 R17 2.06807 -0.00001 -0.00004 -0.00003 -0.00006 2.06800 R18 2.69836 -0.00002 0.00005 0.00000 0.00005 2.69841 R19 2.05391 0.00000 0.00000 0.00000 0.00001 2.05392 R20 2.53145 -0.00004 -0.00005 -0.00007 -0.00012 2.53133 R21 2.05391 0.00000 0.00000 0.00000 0.00001 2.05392 R22 2.66940 -0.00001 -0.00003 -0.00005 -0.00008 2.66932 R23 2.66940 -0.00001 -0.00003 -0.00005 -0.00008 2.66932 R24 2.08345 0.00001 0.00002 0.00005 0.00007 2.08352 R25 2.07289 -0.00001 0.00000 -0.00005 -0.00006 2.07283 A1 1.91086 0.00000 0.00007 0.00003 0.00009 1.91095 A2 1.90238 0.00000 0.00010 -0.00003 0.00007 1.90245 A3 1.90215 0.00000 -0.00023 -0.00001 -0.00024 1.90191 A4 1.94438 0.00000 -0.00004 0.00002 -0.00002 1.94436 A5 1.93631 0.00000 0.00005 0.00007 0.00012 1.93642 A6 1.86672 0.00000 0.00005 -0.00008 -0.00003 1.86669 A7 1.89941 0.00001 -0.00005 0.00013 0.00007 1.89948 A8 1.93259 0.00000 0.00001 0.00010 0.00012 1.93271 A9 1.88609 0.00001 -0.00009 0.00003 -0.00006 1.88603 A10 1.91884 -0.00001 0.00016 -0.00005 0.00010 1.91894 A11 1.85662 -0.00002 -0.00002 -0.00024 -0.00026 1.85637 A12 1.96762 0.00001 -0.00002 0.00003 0.00001 1.96763 A13 1.89941 0.00001 -0.00005 0.00013 0.00007 1.89948 A14 1.93259 0.00000 0.00001 0.00010 0.00012 1.93271 A15 1.88609 0.00001 -0.00009 0.00003 -0.00006 1.88603 A16 1.91884 -0.00001 0.00016 -0.00005 0.00010 1.91894 A17 1.85662 -0.00002 -0.00002 -0.00024 -0.00025 1.85637 A18 1.96762 0.00001 -0.00002 0.00003 0.00001 1.96763 A19 1.91086 0.00000 0.00007 0.00003 0.00009 1.91095 A20 1.94438 0.00000 -0.00004 0.00002 -0.00002 1.94436 A21 1.93631 0.00000 0.00005 0.00007 0.00012 1.93642 A22 1.90238 0.00000 0.00010 -0.00004 0.00007 1.90245 A23 1.90215 0.00000 -0.00023 -0.00001 -0.00024 1.90191 A24 1.86672 0.00000 0.00005 -0.00008 -0.00003 1.86669 A25 1.91077 -0.00001 0.00012 -0.00001 0.00011 1.91088 A26 1.91146 0.00000 0.00002 0.00003 0.00005 1.91151 A27 1.98718 0.00000 0.00004 0.00004 0.00008 1.98727 A28 1.95257 0.00001 -0.00015 0.00014 -0.00001 1.95256 A29 1.87000 0.00000 -0.00003 -0.00014 -0.00017 1.86983 A30 1.83144 0.00001 -0.00001 -0.00006 -0.00007 1.83137 A31 1.91146 0.00000 0.00002 0.00003 0.00005 1.91151 A32 1.91077 -0.00001 0.00012 -0.00001 0.00011 1.91088 A33 1.98719 0.00000 0.00004 0.00004 0.00008 1.98727 A34 1.95257 0.00001 -0.00015 0.00014 -0.00001 1.95256 A35 1.83144 0.00001 -0.00001 -0.00006 -0.00007 1.83137 A36 1.87000 0.00000 -0.00003 -0.00014 -0.00017 1.86983 A37 2.12426 -0.00003 -0.00014 -0.00024 -0.00038 2.12389 A38 1.99680 0.00001 0.00006 0.00003 0.00009 1.99689 A39 2.16201 0.00003 0.00008 0.00021 0.00028 2.16230 A40 1.99680 0.00001 0.00006 0.00003 0.00009 1.99689 A41 2.12426 -0.00003 -0.00014 -0.00024 -0.00038 2.12389 A42 2.16201 0.00003 0.00008 0.00021 0.00028 2.16230 A43 1.90523 -0.00001 -0.00010 -0.00033 -0.00043 1.90480 A44 1.90523 -0.00001 -0.00010 -0.00033 -0.00043 1.90480 A45 1.89118 -0.00001 0.00003 -0.00019 -0.00016 1.89102 A46 1.92780 0.00001 0.00001 0.00023 0.00024 1.92803 A47 1.90356 -0.00001 0.00001 -0.00012 -0.00011 1.90346 A48 1.92780 0.00001 0.00001 0.00023 0.00024 1.92803 A49 1.90356 -0.00001 0.00001 -0.00012 -0.00010 1.90346 A50 1.90956 -0.00001 -0.00007 -0.00004 -0.00011 1.90945 D1 -1.05287 0.00000 0.00003 0.00013 0.00016 -1.05271 D2 3.11930 0.00001 -0.00013 0.00005 -0.00009 3.11921 D3 0.95640 -0.00001 -0.00006 -0.00007 -0.00013 0.95626 D4 1.07799 0.00001 0.00009 0.00015 0.00024 1.07824 D5 -1.03303 0.00001 -0.00007 0.00007 0.00000 -1.03303 D6 3.08726 -0.00001 0.00000 -0.00005 -0.00005 3.08721 D7 3.10954 0.00000 0.00008 0.00004 0.00011 3.10965 D8 0.99852 0.00000 -0.00009 -0.00004 -0.00014 0.99838 D9 -1.16438 -0.00001 -0.00002 -0.00017 -0.00018 -1.16457 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10550 0.00000 0.00015 -0.00001 0.00014 2.10564 D12 -2.10007 0.00000 0.00021 -0.00005 0.00017 -2.09990 D13 -2.10550 0.00000 -0.00015 0.00001 -0.00014 -2.10564 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07762 0.00000 0.00006 -0.00004 0.00003 2.07764 D16 2.10006 0.00000 -0.00021 0.00005 -0.00016 2.09990 D17 -2.07762 0.00000 -0.00006 0.00004 -0.00003 -2.07764 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.08317 0.00000 -0.00016 0.00006 -0.00010 -3.08326 D20 1.05324 0.00000 -0.00006 -0.00013 -0.00019 1.05305 D21 -0.99074 -0.00001 -0.00009 -0.00009 -0.00019 -0.99093 D22 -0.96373 0.00001 -0.00008 0.00023 0.00015 -0.96357 D23 -3.11051 0.00000 0.00002 0.00004 0.00006 -3.11044 D24 1.12870 0.00000 -0.00001 0.00008 0.00007 1.12876 D25 1.17175 0.00000 -0.00003 0.00010 0.00007 1.17182 D26 -0.97503 -0.00001 0.00007 -0.00009 -0.00002 -0.97505 D27 -3.01901 -0.00001 0.00004 -0.00006 -0.00002 -3.01903 D28 -1.00831 0.00001 0.00006 0.00007 0.00014 -1.00818 D29 2.11813 0.00001 0.00004 -0.00002 0.00002 2.11815 D30 1.02888 0.00001 -0.00005 0.00011 0.00006 1.02894 D31 -2.12786 0.00001 -0.00007 0.00001 -0.00006 -2.12792 D32 3.13321 -0.00001 0.00012 -0.00009 0.00003 3.13324 D33 -0.02353 -0.00001 0.00009 -0.00019 -0.00010 -0.02362 D34 1.05287 0.00000 -0.00003 -0.00013 -0.00016 1.05271 D35 -1.07799 -0.00001 -0.00009 -0.00015 -0.00024 -1.07824 D36 -3.10954 0.00000 -0.00008 -0.00004 -0.00011 -3.10965 D37 -3.11930 -0.00001 0.00013 -0.00005 0.00008 -3.11921 D38 1.03303 -0.00001 0.00007 -0.00007 0.00000 1.03303 D39 -0.99852 0.00000 0.00009 0.00004 0.00013 -0.99838 D40 -0.95640 0.00001 0.00006 0.00007 0.00013 -0.95626 D41 -3.08726 0.00001 0.00000 0.00005 0.00005 -3.08721 D42 1.16438 0.00001 0.00002 0.00017 0.00018 1.16457 D43 -1.05324 0.00000 0.00006 0.00012 0.00019 -1.05305 D44 3.08317 0.00000 0.00016 -0.00007 0.00009 3.08326 D45 0.99075 0.00001 0.00009 0.00009 0.00018 0.99093 D46 3.11051 0.00000 -0.00002 -0.00005 -0.00006 3.11044 D47 0.96373 -0.00001 0.00008 -0.00024 -0.00016 0.96357 D48 -1.12869 0.00000 0.00001 -0.00008 -0.00007 -1.12876 D49 0.97503 0.00001 -0.00007 0.00009 0.00002 0.97505 D50 -1.17175 0.00000 0.00003 -0.00010 -0.00007 -1.17182 D51 3.01902 0.00001 -0.00004 0.00006 0.00002 3.01903 D52 -2.11813 -0.00001 -0.00004 0.00002 -0.00002 -2.11815 D53 1.00831 -0.00001 -0.00006 -0.00007 -0.00014 1.00818 D54 2.12786 -0.00001 0.00007 -0.00001 0.00006 2.12792 D55 -1.02888 -0.00001 0.00005 -0.00011 -0.00006 -1.02894 D56 0.02353 0.00001 -0.00009 0.00019 0.00010 0.02362 D57 -3.13321 0.00001 -0.00012 0.00009 -0.00003 -3.13324 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.12181 -0.00001 0.00007 0.00011 0.00017 2.12198 D60 -2.13965 0.00000 -0.00005 -0.00003 -0.00008 -2.13973 D61 -2.12181 0.00001 -0.00006 -0.00010 -0.00017 -2.12198 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.02172 0.00000 -0.00012 -0.00013 -0.00025 2.02147 D64 2.13965 0.00000 0.00005 0.00003 0.00008 2.13973 D65 -2.02173 0.00000 0.00012 0.00014 0.00025 -2.02148 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 1.89504 -0.00002 -0.00026 -0.00152 -0.00177 1.89326 D68 -2.27286 -0.00004 -0.00011 -0.00160 -0.00171 -2.27457 D69 -0.19480 -0.00002 -0.00030 -0.00154 -0.00184 -0.19664 D70 -1.89503 0.00002 0.00026 0.00151 0.00177 -1.89326 D71 0.19481 0.00002 0.00030 0.00153 0.00183 0.19664 D72 2.27287 0.00004 0.00010 0.00160 0.00170 2.27457 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12607 0.00000 0.00003 0.00010 0.00013 -3.12594 D75 3.12607 0.00000 -0.00003 -0.00010 -0.00013 3.12594 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.32528 0.00004 0.00052 0.00259 0.00311 0.32839 D78 -1.78855 0.00002 0.00048 0.00228 0.00277 -1.78578 D79 2.39540 0.00003 0.00056 0.00227 0.00283 2.39823 D80 -0.32528 -0.00004 -0.00052 -0.00259 -0.00310 -0.32839 D81 1.78855 -0.00002 -0.00048 -0.00228 -0.00277 1.78578 D82 -2.39540 -0.00003 -0.00056 -0.00227 -0.00283 -2.39823 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006598 0.001800 NO RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-4.613176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702916 -0.777243 1.433440 2 6 0 0.797744 -1.295750 -0.028649 3 6 0 0.797735 1.295757 -0.028598 4 6 0 0.702911 0.777192 1.433471 5 1 0 -0.205828 -1.176793 1.895135 6 1 0 1.550076 -1.168581 2.005412 7 1 0 -0.205835 1.176718 1.895181 8 1 0 1.550068 1.168513 2.005458 9 6 0 -0.428841 -0.777383 -0.824312 10 1 0 -0.404192 -1.185065 -1.839579 11 6 0 -0.428846 0.777414 -0.824282 12 1 0 -0.404198 1.185135 -1.839533 13 1 0 0.822126 2.389312 -0.050929 14 1 0 0.822142 -2.389304 -0.051023 15 6 0 2.018327 0.669782 -0.670611 16 1 0 2.823314 1.275852 -1.078046 17 6 0 2.018332 -0.669742 -0.670637 18 1 0 2.823322 -1.275790 -1.078096 19 8 0 -1.685030 -1.145283 -0.253658 20 8 0 -1.685037 1.145283 -0.253615 21 6 0 -2.291560 -0.000013 0.308262 22 1 0 -2.173878 -0.000033 1.404512 23 1 0 -3.359140 -0.000012 0.056363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554203 0.000000 3 C 2.538479 2.591507 0.000000 4 C 1.554434 2.538479 1.554203 0.000000 5 H 1.094814 2.173074 3.289588 2.203859 0.000000 6 H 1.094522 2.172460 3.282709 2.197917 1.759382 7 H 2.203859 3.289588 2.173074 1.094814 2.353511 8 H 2.197917 3.282709 2.172460 1.094522 2.931860 9 C 2.525533 1.551223 2.536841 2.965661 2.757654 10 H 3.479175 2.176320 3.298296 3.973535 3.739988 11 C 2.965661 2.536841 1.551223 2.525533 3.356172 12 H 3.973535 3.298296 2.176320 3.479175 4.423324 13 H 3.499233 3.685210 1.094054 2.194672 4.190580 14 H 2.194672 1.094054 3.685210 3.499233 2.512854 15 C 2.872493 2.401095 1.514553 2.483750 3.865198 16 H 3.875415 3.437631 2.281383 3.324528 4.902139 17 C 2.483751 1.514553 2.401095 2.872493 3.433245 18 H 3.324528 2.281383 3.437631 3.875415 4.245663 19 O 2.946869 2.497485 3.489047 3.499224 2.608897 20 O 3.499226 3.489048 2.497485 2.946870 3.492453 21 C 3.291960 3.366934 3.366933 3.291959 2.872849 22 H 2.980073 3.544485 3.544483 2.980072 2.344930 23 H 4.358982 4.354979 4.354979 4.358982 3.835267 6 7 8 9 10 6 H 0.000000 7 H 2.931860 0.000000 8 H 2.337094 1.759382 0.000000 9 C 3.475124 3.356172 3.963609 0.000000 10 H 4.313166 4.423325 4.913530 1.094340 0.000000 11 C 3.963609 2.757655 3.475124 1.554797 2.209696 12 H 4.913530 3.739988 4.313165 2.209696 2.370199 13 H 4.173374 2.512854 2.499796 3.491561 4.180824 14 H 2.499796 4.190580 4.173374 2.182022 2.480528 15 C 3.280234 3.433245 2.762127 2.847199 3.267345 16 H 4.135710 4.245663 3.337764 3.854434 4.129508 17 C 2.762127 3.865198 3.280234 2.454354 2.738723 18 H 3.337765 4.902139 4.135710 3.299906 3.317369 19 O 3.945865 3.492451 4.574180 1.427938 2.038940 20 O 4.574181 2.608899 3.945866 2.366511 3.096186 21 C 4.359363 2.872848 4.359362 2.314466 3.095114 22 H 3.948977 2.344929 3.948977 2.935488 3.880750 23 H 5.409690 3.835267 5.409690 3.156984 3.705491 11 12 13 14 15 11 C 0.000000 12 H 1.094340 0.000000 13 H 2.182022 2.480528 0.000000 14 H 3.491561 4.180824 4.778615 0.000000 15 C 2.454354 2.738722 2.184418 3.342567 0.000000 16 H 3.299906 3.317368 2.509883 4.300328 1.086889 17 C 2.847199 3.267344 3.342567 2.184418 1.339524 18 H 3.854434 4.129507 4.300328 2.509883 2.144600 19 O 2.366511 3.096187 4.338236 2.806164 4.145258 20 O 1.427938 2.038939 2.806164 4.338237 3.756980 21 C 2.314466 3.095115 3.941184 3.941185 4.470117 22 H 2.935487 3.880750 4.099186 4.099188 4.725397 23 H 3.156984 3.705492 4.816987 4.816988 5.467565 16 17 18 19 20 16 H 0.000000 17 C 2.144600 0.000000 18 H 2.551641 1.086889 0.000000 19 O 5.183307 3.756980 4.584972 0.000000 20 O 4.584972 4.145258 5.183307 2.290567 0.000000 21 C 5.450836 4.470118 5.450837 1.412543 1.412543 22 H 5.723889 4.725397 5.723890 2.073668 2.073668 23 H 6.413847 5.467565 6.413848 2.051927 2.051927 21 22 23 21 C 0.000000 22 H 1.102549 0.000000 23 H 1.096895 1.795091 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701871 -0.777219 1.433478 2 6 0 0.797639 -1.295754 -0.028539 3 6 0 0.797639 1.295754 -0.028537 4 6 0 0.701870 0.777216 1.433480 5 1 0 -0.207171 -1.176758 1.894595 6 1 0 1.548661 -1.168549 2.006004 7 1 0 -0.207171 1.176754 1.894597 8 1 0 1.548661 1.168545 2.006006 9 6 0 -0.428430 -0.777398 -0.825003 10 1 0 -0.403128 -1.185098 -1.840246 11 6 0 -0.428431 0.777399 -0.825002 12 1 0 -0.403128 1.185101 -1.840245 13 1 0 0.822048 2.389308 -0.050873 14 1 0 0.822049 -2.389307 -0.050878 15 6 0 2.018643 0.669763 -0.669751 16 1 0 2.823894 1.275822 -1.076679 17 6 0 2.018643 -0.669761 -0.669753 18 1 0 2.823894 -1.275819 -1.076681 19 8 0 -1.684988 -1.145283 -0.255151 20 8 0 -1.684989 1.145283 -0.255151 21 6 0 -2.291877 0.000000 0.306356 22 1 0 -2.174902 0.000000 1.402682 23 1 0 -3.359294 0.000000 0.053768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115869 1.1808825 1.0819388 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8416849314 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo Product\ExoProd(2)_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000021 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879464 A.U. after 7 cycles NFock= 7 Conv=0.39D-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 0.000008753 -0.000017148 -0.000036247 2 6 0.000039057 0.000072870 -0.000006518 3 6 0.000039054 -0.000072850 -0.000006530 4 6 0.000008739 0.000017144 -0.000036213 5 1 0.000004124 -0.000014292 0.000003080 6 1 -0.000001217 0.000003587 0.000020374 7 1 0.000004122 0.000014289 0.000003067 8 1 -0.000001218 -0.000003590 0.000020366 9 6 0.000006360 0.000017084 0.000059021 10 1 0.000021537 -0.000039489 0.000014610 11 6 0.000006385 -0.000017113 0.000058962 12 1 0.000021524 0.000039475 0.000014609 13 1 -0.000022742 -0.000003173 -0.000012177 14 1 -0.000022744 0.000003174 -0.000012181 15 6 -0.000022023 0.000041340 0.000009755 16 1 0.000003002 -0.000005341 -0.000008541 17 6 -0.000022029 -0.000041339 0.000009752 18 1 0.000003002 0.000005341 -0.000008543 19 8 -0.000030028 0.000023232 -0.000089246 20 8 -0.000030031 -0.000023191 -0.000089178 21 6 -0.000039588 -0.000000013 0.000079216 22 1 0.000019664 0.000000012 -0.000010559 23 1 0.000006297 -0.000000010 0.000023122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089246 RMS 0.000030551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038466 RMS 0.000012735 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= -6.98D-07 DEPred=-4.61D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 8.49D-03 DXMaxT set to 4.09D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00379 0.00422 0.00674 0.01223 0.01698 Eigenvalues --- 0.01910 0.01971 0.02884 0.03156 0.03669 Eigenvalues --- 0.04220 0.04286 0.04430 0.04938 0.04952 Eigenvalues --- 0.05094 0.05237 0.05807 0.06629 0.06976 Eigenvalues --- 0.07649 0.07686 0.07753 0.07763 0.08239 Eigenvalues --- 0.08441 0.09895 0.09962 0.10241 0.10505 Eigenvalues --- 0.11914 0.12139 0.12305 0.15987 0.16317 Eigenvalues --- 0.16481 0.19025 0.20930 0.21782 0.23267 Eigenvalues --- 0.24945 0.26018 0.27571 0.28490 0.29993 Eigenvalues --- 0.31229 0.33486 0.34014 0.34256 0.34295 Eigenvalues --- 0.34311 0.34313 0.34340 0.34346 0.34451 Eigenvalues --- 0.34920 0.35176 0.35186 0.39057 0.39166 Eigenvalues --- 0.43117 0.43816 0.51670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.13230374D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.03154 -1.03142 -0.02156 0.02264 -0.00121 Iteration 1 RMS(Cart)= 0.00122217 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93702 -0.00002 0.00009 -0.00005 0.00004 2.93705 R2 2.93746 0.00001 -0.00024 0.00003 -0.00021 2.93725 R3 2.06890 0.00000 -0.00004 0.00002 -0.00002 2.06888 R4 2.06835 0.00001 0.00004 0.00000 0.00004 2.06839 R5 2.93139 -0.00002 0.00019 0.00005 0.00024 2.93162 R6 2.06746 0.00000 -0.00009 0.00002 -0.00007 2.06739 R7 2.86209 -0.00003 -0.00005 0.00007 0.00002 2.86211 R8 2.93702 -0.00002 0.00009 -0.00005 0.00004 2.93705 R9 2.93139 -0.00002 0.00019 0.00005 0.00024 2.93162 R10 2.06746 0.00000 -0.00009 0.00002 -0.00007 2.06739 R11 2.86209 -0.00003 -0.00005 0.00007 0.00002 2.86211 R12 2.06890 0.00000 -0.00004 0.00002 -0.00002 2.06888 R13 2.06835 0.00001 0.00004 0.00000 0.00004 2.06839 R14 2.06800 0.00000 -0.00007 0.00000 -0.00007 2.06793 R15 2.93814 -0.00001 -0.00008 0.00000 -0.00008 2.93806 R16 2.69841 0.00001 0.00001 0.00017 0.00018 2.69859 R17 2.06800 0.00000 -0.00007 0.00000 -0.00007 2.06793 R18 2.69841 0.00001 0.00001 0.00017 0.00018 2.69859 R19 2.05392 0.00000 0.00001 0.00001 0.00002 2.05394 R20 2.53133 0.00000 -0.00011 0.00002 -0.00008 2.53125 R21 2.05392 0.00000 0.00001 0.00001 0.00002 2.05394 R22 2.66932 0.00001 -0.00008 0.00003 -0.00005 2.66927 R23 2.66932 0.00001 -0.00008 0.00003 -0.00005 2.66927 R24 2.08352 -0.00001 0.00006 -0.00004 0.00002 2.08354 R25 2.07283 -0.00001 -0.00006 -0.00005 -0.00011 2.07272 A1 1.91095 -0.00001 0.00009 -0.00006 0.00003 1.91098 A2 1.90245 -0.00001 0.00005 0.00002 0.00007 1.90253 A3 1.90191 0.00002 -0.00020 0.00003 -0.00017 1.90174 A4 1.94436 0.00001 0.00001 0.00015 0.00016 1.94452 A5 1.93642 0.00000 0.00010 -0.00005 0.00004 1.93647 A6 1.86669 -0.00001 -0.00006 -0.00009 -0.00015 1.86654 A7 1.89948 0.00001 0.00010 0.00021 0.00031 1.89979 A8 1.93271 0.00000 0.00015 -0.00008 0.00007 1.93278 A9 1.88603 0.00001 -0.00004 -0.00004 -0.00008 1.88595 A10 1.91894 -0.00001 0.00004 -0.00013 -0.00009 1.91885 A11 1.85637 0.00000 -0.00030 0.00007 -0.00023 1.85614 A12 1.96763 0.00000 0.00004 -0.00001 0.00003 1.96765 A13 1.89948 0.00001 0.00010 0.00021 0.00031 1.89979 A14 1.93271 0.00000 0.00015 -0.00008 0.00007 1.93278 A15 1.88603 0.00001 -0.00004 -0.00004 -0.00008 1.88594 A16 1.91894 -0.00001 0.00004 -0.00013 -0.00009 1.91885 A17 1.85637 0.00000 -0.00030 0.00007 -0.00023 1.85614 A18 1.96763 0.00000 0.00004 -0.00001 0.00003 1.96765 A19 1.91095 -0.00001 0.00009 -0.00006 0.00003 1.91098 A20 1.94436 0.00001 0.00001 0.00015 0.00016 1.94452 A21 1.93642 0.00000 0.00010 -0.00005 0.00004 1.93647 A22 1.90245 -0.00001 0.00005 0.00002 0.00007 1.90253 A23 1.90191 0.00002 -0.00020 0.00003 -0.00017 1.90174 A24 1.86669 -0.00001 -0.00006 -0.00009 -0.00015 1.86654 A25 1.91088 -0.00003 0.00005 -0.00031 -0.00026 1.91062 A26 1.91151 0.00000 0.00005 -0.00007 -0.00002 1.91149 A27 1.98727 0.00003 0.00012 0.00060 0.00072 1.98799 A28 1.95256 0.00002 0.00005 0.00011 0.00016 1.95272 A29 1.86983 -0.00001 -0.00022 -0.00020 -0.00042 1.86940 A30 1.83137 -0.00001 -0.00005 -0.00012 -0.00017 1.83120 A31 1.91151 0.00000 0.00005 -0.00007 -0.00002 1.91149 A32 1.91088 -0.00003 0.00005 -0.00031 -0.00026 1.91062 A33 1.98727 0.00003 0.00012 0.00060 0.00072 1.98799 A34 1.95256 0.00002 0.00005 0.00011 0.00016 1.95272 A35 1.83137 -0.00001 -0.00005 -0.00012 -0.00017 1.83120 A36 1.86983 -0.00001 -0.00022 -0.00020 -0.00042 1.86940 A37 2.12389 0.00001 -0.00038 0.00010 -0.00027 2.12361 A38 1.99689 0.00000 0.00009 -0.00008 0.00001 1.99690 A39 2.16230 -0.00001 0.00029 -0.00002 0.00027 2.16257 A40 1.99689 0.00000 0.00009 -0.00008 0.00001 1.99690 A41 2.12389 0.00001 -0.00038 0.00010 -0.00027 2.12361 A42 2.16230 -0.00001 0.00029 -0.00002 0.00027 2.16257 A43 1.90480 0.00002 -0.00047 -0.00012 -0.00059 1.90420 A44 1.90480 0.00002 -0.00047 -0.00012 -0.00059 1.90420 A45 1.89102 -0.00004 -0.00013 -0.00037 -0.00050 1.89051 A46 1.92803 0.00001 0.00025 0.00000 0.00025 1.92828 A47 1.90346 0.00001 -0.00013 0.00017 0.00004 1.90350 A48 1.92803 0.00001 0.00025 0.00000 0.00025 1.92828 A49 1.90346 0.00001 -0.00013 0.00017 0.00004 1.90350 A50 1.90945 0.00000 -0.00012 0.00004 -0.00008 1.90937 D1 -1.05271 0.00000 0.00017 0.00001 0.00018 -1.05252 D2 3.11921 0.00001 -0.00003 0.00008 0.00005 3.11926 D3 0.95626 0.00000 -0.00015 0.00017 0.00003 0.95629 D4 1.07824 0.00000 0.00027 0.00017 0.00044 1.07868 D5 -1.03303 0.00001 0.00007 0.00024 0.00031 -1.03272 D6 3.08721 0.00001 -0.00005 0.00034 0.00029 3.08749 D7 3.10965 0.00000 0.00012 0.00009 0.00021 3.10986 D8 0.99838 0.00001 -0.00008 0.00016 0.00008 0.99846 D9 -1.16457 0.00000 -0.00020 0.00026 0.00006 -1.16451 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10564 -0.00001 0.00013 0.00009 0.00021 2.10586 D12 -2.09990 -0.00001 0.00013 0.00004 0.00016 -2.09974 D13 -2.10564 0.00001 -0.00013 -0.00009 -0.00021 -2.10586 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07764 -0.00001 0.00000 -0.00005 -0.00005 2.07759 D16 2.09990 0.00001 -0.00012 -0.00004 -0.00016 2.09974 D17 -2.07764 0.00001 0.00000 0.00005 0.00005 -2.07759 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.08326 0.00001 -0.00008 -0.00012 -0.00019 -3.08345 D20 1.05305 0.00000 -0.00020 -0.00001 -0.00021 1.05284 D21 -0.99093 0.00000 -0.00025 -0.00019 -0.00044 -0.99137 D22 -0.96357 0.00001 0.00019 -0.00016 0.00004 -0.96354 D23 -3.11044 0.00000 0.00007 -0.00005 0.00002 -3.11043 D24 1.12876 -0.00001 0.00002 -0.00023 -0.00021 1.12855 D25 1.17182 0.00000 0.00008 -0.00021 -0.00013 1.17169 D26 -0.97505 -0.00001 -0.00005 -0.00010 -0.00015 -0.97520 D27 -3.01903 -0.00002 -0.00010 -0.00028 -0.00038 -3.01941 D28 -1.00818 0.00000 0.00015 -0.00017 -0.00002 -1.00819 D29 2.11815 0.00000 0.00005 0.00005 0.00010 2.11825 D30 1.02894 0.00001 0.00009 0.00009 0.00018 1.02912 D31 -2.12792 0.00001 0.00000 0.00030 0.00030 -2.12762 D32 3.13324 -0.00001 -0.00004 -0.00003 -0.00007 3.13317 D33 -0.02362 -0.00001 -0.00013 0.00018 0.00005 -0.02357 D34 1.05271 0.00000 -0.00017 -0.00001 -0.00018 1.05252 D35 -1.07824 0.00000 -0.00027 -0.00017 -0.00044 -1.07868 D36 -3.10965 0.00000 -0.00012 -0.00009 -0.00021 -3.10986 D37 -3.11921 -0.00001 0.00003 -0.00008 -0.00005 -3.11926 D38 1.03303 -0.00001 -0.00007 -0.00024 -0.00031 1.03272 D39 -0.99838 -0.00001 0.00008 -0.00016 -0.00008 -0.99846 D40 -0.95626 0.00000 0.00015 -0.00017 -0.00003 -0.95629 D41 -3.08721 -0.00001 0.00005 -0.00034 -0.00029 -3.08749 D42 1.16457 0.00000 0.00020 -0.00026 -0.00006 1.16451 D43 -1.05305 0.00000 0.00020 0.00001 0.00021 -1.05284 D44 3.08326 -0.00001 0.00007 0.00012 0.00019 3.08345 D45 0.99093 0.00000 0.00025 0.00019 0.00044 0.99137 D46 3.11044 0.00000 -0.00007 0.00005 -0.00002 3.11043 D47 0.96357 -0.00001 -0.00020 0.00016 -0.00004 0.96353 D48 -1.12876 0.00001 -0.00002 0.00023 0.00021 -1.12855 D49 0.97505 0.00001 0.00005 0.00010 0.00014 0.97519 D50 -1.17182 0.00000 -0.00008 0.00020 0.00013 -1.17170 D51 3.01903 0.00002 0.00009 0.00028 0.00037 3.01940 D52 -2.11815 0.00000 -0.00005 -0.00005 -0.00010 -2.11825 D53 1.00818 0.00000 -0.00015 0.00017 0.00002 1.00819 D54 2.12792 -0.00001 0.00000 -0.00030 -0.00030 2.12762 D55 -1.02894 -0.00001 -0.00009 -0.00009 -0.00018 -1.02912 D56 0.02362 0.00001 0.00013 -0.00018 -0.00005 0.02357 D57 -3.13324 0.00001 0.00004 0.00003 0.00007 -3.13317 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.12198 -0.00003 0.00013 -0.00036 -0.00023 2.12175 D60 -2.13973 -0.00003 -0.00014 -0.00061 -0.00075 -2.14048 D61 -2.12198 0.00003 -0.00013 0.00036 0.00023 -2.12174 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.02147 0.00000 -0.00027 -0.00025 -0.00052 2.02096 D64 2.13973 0.00003 0.00014 0.00061 0.00075 2.14048 D65 -2.02148 0.00000 0.00027 0.00025 0.00052 -2.02095 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 1.89326 -0.00001 -0.00173 -0.00117 -0.00290 1.89036 D68 -2.27457 -0.00003 -0.00175 -0.00132 -0.00307 -2.27764 D69 -0.19664 -0.00001 -0.00183 -0.00135 -0.00317 -0.19981 D70 -1.89326 0.00001 0.00173 0.00117 0.00290 -1.89036 D71 0.19664 0.00001 0.00182 0.00134 0.00317 0.19981 D72 2.27457 0.00003 0.00175 0.00132 0.00306 2.27763 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12594 0.00000 0.00010 -0.00022 -0.00012 -3.12605 D75 3.12594 0.00000 -0.00010 0.00022 0.00012 3.12605 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.32839 0.00002 0.00310 0.00222 0.00532 0.33371 D78 -1.78578 0.00003 0.00272 0.00247 0.00518 -1.78060 D79 2.39823 0.00002 0.00279 0.00231 0.00510 2.40333 D80 -0.32839 -0.00002 -0.00309 -0.00222 -0.00532 -0.33371 D81 1.78578 -0.00003 -0.00272 -0.00246 -0.00518 1.78060 D82 -2.39823 -0.00002 -0.00279 -0.00231 -0.00510 -2.40332 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009711 0.001800 NO RMS Displacement 0.001223 0.001200 NO Predicted change in Energy=-5.353049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702277 -0.777187 1.433506 2 6 0 0.797378 -1.295743 -0.028568 3 6 0 0.797370 1.295751 -0.028518 4 6 0 0.702272 0.777137 1.433536 5 1 0 -0.206388 -1.176895 1.895193 6 1 0 1.549425 -1.168580 2.005501 7 1 0 -0.206395 1.176821 1.895240 8 1 0 1.549419 1.168512 2.005545 9 6 0 -0.428859 -0.777361 -0.825000 10 1 0 -0.403397 -1.185190 -1.840149 11 6 0 -0.428864 0.777392 -0.824969 12 1 0 -0.403407 1.185261 -1.840101 13 1 0 0.821716 2.389266 -0.050895 14 1 0 0.821731 -2.389257 -0.050988 15 6 0 2.018134 0.669760 -0.670207 16 1 0 2.823043 1.276076 -1.077452 17 6 0 2.018139 -0.669721 -0.670233 18 1 0 2.823051 -1.276016 -1.077502 19 8 0 -1.685940 -1.145054 -0.255946 20 8 0 -1.685947 1.145054 -0.255897 21 6 0 -2.290463 -0.000014 0.308538 22 1 0 -2.168740 -0.000036 1.404360 23 1 0 -3.358925 -0.000012 0.060671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554222 0.000000 3 C 2.538430 2.591494 0.000000 4 C 1.554325 2.538430 1.554222 0.000000 5 H 1.094803 2.173138 3.289707 2.203868 0.000000 6 H 1.094544 2.172368 3.282643 2.197868 1.759294 7 H 2.203868 3.289707 2.173138 1.094803 2.353716 8 H 2.197868 3.282642 2.172368 1.094544 2.931888 9 C 2.525930 1.551348 2.536891 2.965959 2.758364 10 H 3.479338 2.176214 3.298319 3.973694 3.740543 11 C 2.965958 2.536891 1.551348 2.525929 3.356787 12 H 3.973694 3.298321 2.176214 3.479338 4.423915 13 H 3.499162 3.685157 1.094015 2.194712 4.190675 14 H 2.194712 1.094015 3.685157 3.499162 2.512861 15 C 2.872412 2.401073 1.514561 2.483699 3.865219 16 H 3.875364 3.437693 2.281228 3.324405 4.902156 17 C 2.483699 1.514561 2.401073 2.872412 3.433243 18 H 3.324405 2.281228 3.437693 3.875364 4.245496 19 O 2.948415 2.498254 3.489424 3.500390 2.611031 20 O 3.500386 3.489422 2.498253 2.948413 3.493956 21 C 3.290295 3.365608 3.365608 3.290296 2.871566 22 H 2.974483 3.539773 3.539775 2.974485 2.340242 23 H 4.356838 4.354507 4.354508 4.356839 3.832624 6 7 8 9 10 6 H 0.000000 7 H 2.931888 0.000000 8 H 2.337091 1.759295 0.000000 9 C 3.475399 3.356788 3.963836 0.000000 10 H 4.313097 4.423916 4.913529 1.094303 0.000000 11 C 3.963836 2.758364 3.475398 1.554753 2.209743 12 H 4.913530 3.740542 4.313097 2.209743 2.370451 13 H 4.173318 2.512862 2.499747 3.491519 4.180797 14 H 2.499748 4.190676 4.173318 2.182036 2.480285 15 C 3.280030 3.433243 2.761902 2.847086 3.267019 16 H 4.135582 4.245496 3.337448 3.854245 4.129098 17 C 2.761903 3.865219 3.280029 2.454249 2.738292 18 H 3.337449 4.902157 4.135581 3.299596 3.316601 19 O 3.947439 3.493960 4.575421 1.428031 2.038683 20 O 4.575418 2.611029 3.947437 2.366395 3.095936 21 C 4.357748 2.871568 4.357749 2.314032 3.095563 22 H 3.943553 2.340247 3.943555 2.932825 3.879157 23 H 5.407385 3.832626 5.407386 3.158160 3.708491 11 12 13 14 15 11 C 0.000000 12 H 1.094303 0.000000 13 H 2.182036 2.480285 0.000000 14 H 3.491519 4.180798 4.778523 0.000000 15 C 2.454249 2.738294 2.184414 3.342515 0.000000 16 H 3.299596 3.316604 2.509645 4.300413 1.086897 17 C 2.847086 3.267022 3.342515 2.184414 1.339481 18 H 3.854245 4.129100 4.300413 2.509645 2.144720 19 O 2.366395 3.095934 4.338410 2.806860 4.145519 20 O 1.428032 2.038683 2.806860 4.338409 3.757362 21 C 2.314033 3.095562 3.939988 3.939987 4.468842 22 H 2.932826 3.879157 4.095041 4.095037 4.720421 23 H 3.158160 3.708490 4.816519 4.816518 5.467682 16 17 18 19 20 16 H 0.000000 17 C 2.144720 0.000000 18 H 2.552092 1.086897 0.000000 19 O 5.183403 3.757363 4.585095 0.000000 20 O 4.585096 4.145519 5.183403 2.290108 0.000000 21 C 5.449524 4.468842 5.449523 1.412518 1.412518 22 H 5.718893 4.720420 5.718892 2.073831 2.073831 23 H 6.414082 5.467682 6.414082 2.051889 2.051889 21 22 23 21 C 0.000000 22 H 1.102562 0.000000 23 H 1.096836 1.795004 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702392 -0.777190 1.433467 2 6 0 0.797491 -1.295747 -0.028607 3 6 0 0.797492 1.295747 -0.028557 4 6 0 0.702393 0.777134 1.433497 5 1 0 -0.206275 -1.176894 1.895154 6 1 0 1.549538 -1.168585 2.005462 7 1 0 -0.206273 1.176822 1.895201 8 1 0 1.549541 1.168506 2.005507 9 6 0 -0.428744 -0.777360 -0.825039 10 1 0 -0.403283 -1.185189 -1.840187 11 6 0 -0.428744 0.777393 -0.825008 12 1 0 -0.403285 1.185262 -1.840140 13 1 0 0.821843 2.389263 -0.050934 14 1 0 0.821840 -2.389261 -0.051027 15 6 0 2.018255 0.669753 -0.670246 16 1 0 2.823165 1.276066 -1.077491 17 6 0 2.018254 -0.669728 -0.670272 18 1 0 2.823164 -1.276026 -1.077540 19 8 0 -1.685826 -1.145049 -0.255984 20 8 0 -1.685825 1.145059 -0.255936 21 6 0 -2.290345 -0.000006 0.308499 22 1 0 -2.168622 -0.000029 1.404321 23 1 0 -3.358807 0.000000 0.060633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112971 1.1808645 1.0820954 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8425448695 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo Product\ExoProd(2)_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000189 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880144 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.000029077 -0.000082442 -0.000045767 2 6 -0.000024018 0.000119350 -0.000019346 3 6 -0.000023897 -0.000119341 -0.000019278 4 6 0.000029080 0.000082400 -0.000045818 5 1 -0.000010553 -0.000010813 0.000004043 6 1 -0.000008147 0.000015942 0.000020786 7 1 -0.000010546 0.000010835 0.000004033 8 1 -0.000008164 -0.000015937 0.000020816 9 6 0.000005311 -0.000037572 0.000053402 10 1 0.000020619 -0.000033884 0.000002844 11 6 0.000005090 0.000037582 0.000053460 12 1 0.000020650 0.000033906 0.000002868 13 1 -0.000015515 0.000018858 -0.000004603 14 1 -0.000015507 -0.000018856 -0.000004596 15 6 -0.000023097 0.000117469 0.000013472 16 1 0.000013900 -0.000031469 -0.000013662 17 6 -0.000023070 -0.000117457 0.000013492 18 1 0.000013901 0.000031468 -0.000013658 19 8 0.000018164 -0.000005453 -0.000039371 20 8 0.000018239 0.000005516 -0.000039554 21 6 -0.000037845 -0.000000118 0.000080999 22 1 0.000012181 -0.000000006 -0.000017185 23 1 0.000014146 0.000000025 -0.000007379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119350 RMS 0.000039769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063064 RMS 0.000014885 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= -6.81D-07 DEPred=-5.35D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.50D-02 DXMaxT set to 4.09D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00341 0.00379 0.00674 0.01220 0.01698 Eigenvalues --- 0.01911 0.01968 0.02900 0.03155 0.03669 Eigenvalues --- 0.04197 0.04220 0.04429 0.04895 0.04938 Eigenvalues --- 0.05101 0.05238 0.05890 0.06629 0.06995 Eigenvalues --- 0.07649 0.07649 0.07764 0.07796 0.08234 Eigenvalues --- 0.08463 0.09335 0.09980 0.10119 0.10235 Eigenvalues --- 0.11911 0.11997 0.12303 0.15987 0.16320 Eigenvalues --- 0.17013 0.19023 0.21526 0.21783 0.22349 Eigenvalues --- 0.24819 0.26018 0.27469 0.28490 0.28824 Eigenvalues --- 0.31146 0.33448 0.34002 0.34256 0.34295 Eigenvalues --- 0.34302 0.34313 0.34329 0.34346 0.34442 Eigenvalues --- 0.35158 0.35176 0.35545 0.39046 0.39611 Eigenvalues --- 0.43106 0.43857 0.52118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.84116782D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34735 -0.36862 -0.15537 0.15494 0.02169 Iteration 1 RMS(Cart)= 0.00049525 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93705 -0.00003 -0.00007 -0.00004 -0.00012 2.93694 R2 2.93725 0.00005 0.00001 0.00014 0.00015 2.93740 R3 2.06888 0.00001 0.00001 0.00003 0.00004 2.06892 R4 2.06839 0.00000 0.00003 -0.00003 0.00000 2.06839 R5 2.93162 -0.00006 -0.00006 -0.00011 -0.00016 2.93146 R6 2.06739 0.00002 -0.00002 0.00007 0.00005 2.06744 R7 2.86211 -0.00002 -0.00012 0.00005 -0.00007 2.86203 R8 2.93705 -0.00003 -0.00007 -0.00004 -0.00012 2.93694 R9 2.93162 -0.00006 -0.00006 -0.00011 -0.00016 2.93146 R10 2.06739 0.00002 -0.00002 0.00007 0.00005 2.06744 R11 2.86211 -0.00002 -0.00012 0.00005 -0.00007 2.86203 R12 2.06888 0.00001 0.00001 0.00003 0.00004 2.06892 R13 2.06839 0.00000 0.00003 -0.00003 0.00000 2.06839 R14 2.06793 0.00001 0.00001 0.00000 0.00001 2.06794 R15 2.93806 0.00004 -0.00013 0.00023 0.00010 2.93816 R16 2.69859 -0.00002 -0.00002 0.00000 -0.00003 2.69856 R17 2.06793 0.00001 0.00001 0.00000 0.00001 2.06794 R18 2.69859 -0.00002 -0.00002 0.00000 -0.00003 2.69856 R19 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R20 2.53125 0.00005 0.00002 0.00007 0.00009 2.53134 R21 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R22 2.66927 0.00002 0.00002 0.00003 0.00005 2.66932 R23 2.66927 0.00002 0.00002 0.00003 0.00005 2.66932 R24 2.08354 -0.00002 -0.00002 -0.00004 -0.00005 2.08349 R25 2.07272 -0.00001 -0.00003 -0.00005 -0.00008 2.07264 A1 1.91098 -0.00001 -0.00005 -0.00001 -0.00007 1.91092 A2 1.90253 -0.00001 -0.00006 0.00001 -0.00005 1.90248 A3 1.90174 0.00002 0.00017 0.00008 0.00025 1.90199 A4 1.94452 0.00001 0.00008 -0.00002 0.00005 1.94457 A5 1.93647 -0.00001 -0.00004 -0.00006 -0.00010 1.93637 A6 1.86654 0.00000 -0.00010 0.00001 -0.00009 1.86645 A7 1.89979 0.00000 0.00007 0.00003 0.00010 1.89989 A8 1.93278 0.00000 0.00005 -0.00008 -0.00003 1.93275 A9 1.88595 0.00001 0.00014 -0.00003 0.00011 1.88605 A10 1.91885 -0.00001 -0.00026 0.00006 -0.00020 1.91865 A11 1.85614 0.00000 -0.00007 0.00005 -0.00002 1.85612 A12 1.96765 0.00000 0.00007 -0.00002 0.00005 1.96770 A13 1.89979 0.00000 0.00007 0.00003 0.00010 1.89989 A14 1.93278 0.00000 0.00005 -0.00008 -0.00003 1.93275 A15 1.88594 0.00001 0.00014 -0.00003 0.00011 1.88605 A16 1.91885 -0.00001 -0.00026 0.00006 -0.00020 1.91865 A17 1.85614 0.00000 -0.00007 0.00005 -0.00002 1.85612 A18 1.96765 0.00000 0.00007 -0.00002 0.00005 1.96770 A19 1.91098 -0.00001 -0.00005 -0.00001 -0.00006 1.91092 A20 1.94452 0.00001 0.00008 -0.00002 0.00005 1.94457 A21 1.93647 -0.00001 -0.00004 -0.00006 -0.00010 1.93637 A22 1.90253 -0.00001 -0.00006 0.00001 -0.00005 1.90248 A23 1.90174 0.00002 0.00017 0.00008 0.00025 1.90199 A24 1.86654 0.00000 -0.00010 0.00001 -0.00009 1.86645 A25 1.91062 -0.00002 -0.00030 0.00000 -0.00029 1.91033 A26 1.91149 0.00000 -0.00003 -0.00002 -0.00005 1.91144 A27 1.98799 0.00001 0.00016 0.00004 0.00020 1.98819 A28 1.95272 0.00002 0.00025 0.00006 0.00032 1.95303 A29 1.86940 0.00000 -0.00002 -0.00008 -0.00009 1.86931 A30 1.83120 0.00000 -0.00005 0.00000 -0.00005 1.83115 A31 1.91149 0.00000 -0.00003 -0.00002 -0.00005 1.91144 A32 1.91062 -0.00002 -0.00030 0.00000 -0.00029 1.91033 A33 1.98799 0.00001 0.00016 0.00004 0.00020 1.98819 A34 1.95272 0.00002 0.00025 0.00006 0.00032 1.95303 A35 1.83120 0.00000 -0.00005 0.00000 -0.00005 1.83115 A36 1.86940 0.00000 -0.00002 -0.00008 -0.00009 1.86931 A37 2.12361 0.00004 0.00005 0.00018 0.00023 2.12384 A38 1.99690 -0.00001 -0.00005 -0.00001 -0.00006 1.99684 A39 2.16257 -0.00003 0.00000 -0.00017 -0.00017 2.16240 A40 1.99690 -0.00001 -0.00005 -0.00001 -0.00006 1.99684 A41 2.12361 0.00004 0.00005 0.00018 0.00023 2.12384 A42 2.16257 -0.00003 0.00000 -0.00017 -0.00017 2.16240 A43 1.90420 0.00001 -0.00006 -0.00017 -0.00023 1.90397 A44 1.90420 0.00001 -0.00006 -0.00017 -0.00023 1.90397 A45 1.89051 -0.00001 -0.00026 0.00010 -0.00016 1.89035 A46 1.92828 0.00000 0.00007 0.00004 0.00011 1.92839 A47 1.90350 0.00000 0.00004 -0.00014 -0.00010 1.90340 A48 1.92828 0.00000 0.00007 0.00004 0.00011 1.92839 A49 1.90350 0.00000 0.00004 -0.00014 -0.00010 1.90340 A50 1.90937 0.00001 0.00005 0.00008 0.00013 1.90950 D1 -1.05252 0.00000 -0.00003 -0.00001 -0.00004 -1.05257 D2 3.11926 0.00001 0.00022 -0.00006 0.00016 3.11942 D3 0.95629 0.00000 0.00000 0.00004 0.00005 0.95634 D4 1.07868 -0.00001 0.00000 -0.00004 -0.00005 1.07863 D5 -1.03272 0.00001 0.00024 -0.00009 0.00016 -1.03256 D6 3.08749 0.00000 0.00003 0.00001 0.00004 3.08753 D7 3.10986 0.00000 -0.00006 0.00002 -0.00003 3.10983 D8 0.99846 0.00001 0.00019 -0.00002 0.00017 0.99863 D9 -1.16451 0.00001 -0.00003 0.00008 0.00005 -1.16446 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10586 -0.00001 -0.00006 -0.00001 -0.00007 2.10579 D12 -2.09974 -0.00002 -0.00016 -0.00005 -0.00021 -2.09994 D13 -2.10586 0.00001 0.00006 0.00001 0.00007 -2.10579 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07759 -0.00001 -0.00010 -0.00004 -0.00014 2.07745 D16 2.09974 0.00002 0.00016 0.00005 0.00021 2.09994 D17 -2.07759 0.00001 0.00010 0.00004 0.00014 -2.07745 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.08345 0.00002 0.00014 0.00008 0.00022 -3.08324 D20 1.05284 0.00001 0.00004 0.00001 0.00005 1.05289 D21 -0.99137 0.00001 0.00002 0.00000 0.00002 -0.99135 D22 -0.96354 0.00001 0.00009 0.00004 0.00012 -0.96341 D23 -3.11043 0.00000 -0.00001 -0.00003 -0.00005 -3.11047 D24 1.12855 0.00000 -0.00004 -0.00004 -0.00007 1.12848 D25 1.17169 0.00000 -0.00002 0.00007 0.00005 1.17175 D26 -0.97520 -0.00001 -0.00012 0.00000 -0.00012 -0.97531 D27 -3.01941 -0.00001 -0.00014 0.00000 -0.00014 -3.01955 D28 -1.00819 0.00000 0.00000 -0.00005 -0.00004 -1.00824 D29 2.11825 0.00000 0.00014 0.00000 0.00014 2.11838 D30 1.02912 0.00000 0.00012 0.00000 0.00012 1.02924 D31 -2.12762 0.00001 0.00026 0.00004 0.00030 -2.12732 D32 3.13317 -0.00001 -0.00021 0.00009 -0.00012 3.13305 D33 -0.02357 0.00000 -0.00007 0.00013 0.00006 -0.02351 D34 1.05252 0.00000 0.00003 0.00001 0.00004 1.05257 D35 -1.07868 0.00001 0.00000 0.00004 0.00005 -1.07863 D36 -3.10986 0.00000 0.00006 -0.00002 0.00004 -3.10983 D37 -3.11926 -0.00001 -0.00022 0.00006 -0.00016 -3.11942 D38 1.03272 -0.00001 -0.00024 0.00009 -0.00016 1.03256 D39 -0.99846 -0.00001 -0.00019 0.00002 -0.00017 -0.99863 D40 -0.95629 0.00000 0.00000 -0.00004 -0.00004 -0.95634 D41 -3.08749 0.00000 -0.00003 -0.00001 -0.00004 -3.08753 D42 1.16451 -0.00001 0.00003 -0.00008 -0.00005 1.16446 D43 -1.05284 -0.00001 -0.00004 -0.00001 -0.00005 -1.05289 D44 3.08345 -0.00002 -0.00014 -0.00008 -0.00022 3.08323 D45 0.99137 -0.00001 -0.00002 0.00000 -0.00002 0.99135 D46 3.11043 0.00000 0.00001 0.00003 0.00005 3.11047 D47 0.96353 -0.00001 -0.00009 -0.00004 -0.00012 0.96341 D48 -1.12855 0.00000 0.00004 0.00004 0.00007 -1.12848 D49 0.97519 0.00001 0.00012 0.00000 0.00012 0.97531 D50 -1.17170 0.00000 0.00002 -0.00007 -0.00005 -1.17175 D51 3.01940 0.00001 0.00014 0.00000 0.00015 3.01955 D52 -2.11825 0.00000 -0.00014 0.00000 -0.00014 -2.11838 D53 1.00819 0.00000 0.00000 0.00005 0.00004 1.00824 D54 2.12762 -0.00001 -0.00025 -0.00004 -0.00030 2.12733 D55 -1.02912 0.00000 -0.00012 0.00000 -0.00012 -1.02924 D56 0.02357 0.00000 0.00007 -0.00013 -0.00006 0.02351 D57 -3.13317 0.00001 0.00021 -0.00009 0.00012 -3.13305 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.12175 -0.00001 -0.00023 0.00003 -0.00020 2.12155 D60 -2.14048 -0.00001 -0.00015 -0.00003 -0.00018 -2.14066 D61 -2.12174 0.00001 0.00023 -0.00003 0.00020 -2.12155 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.02096 0.00001 0.00008 -0.00006 0.00001 2.02097 D64 2.14048 0.00001 0.00015 0.00003 0.00018 2.14067 D65 -2.02095 -0.00001 -0.00008 0.00006 -0.00002 -2.02097 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 1.89036 0.00000 -0.00071 -0.00038 -0.00110 1.88926 D68 -2.27764 -0.00002 -0.00099 -0.00041 -0.00141 -2.27904 D69 -0.19981 0.00000 -0.00073 -0.00038 -0.00111 -0.20092 D70 -1.89036 0.00000 0.00071 0.00039 0.00110 -1.88927 D71 0.19981 0.00000 0.00073 0.00038 0.00111 0.20092 D72 2.27763 0.00002 0.00099 0.00041 0.00141 2.27904 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12605 0.00000 -0.00014 -0.00005 -0.00019 -3.12624 D75 3.12605 0.00000 0.00014 0.00005 0.00019 3.12624 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33371 0.00001 0.00120 0.00067 0.00187 0.33558 D78 -1.78060 0.00001 0.00124 0.00053 0.00177 -1.77883 D79 2.40333 -0.00001 0.00112 0.00049 0.00160 2.40493 D80 -0.33371 -0.00001 -0.00120 -0.00067 -0.00187 -0.33558 D81 1.78060 -0.00001 -0.00124 -0.00053 -0.00177 1.77883 D82 -2.40332 0.00000 -0.00111 -0.00049 -0.00160 -2.40493 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003903 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-1.257069D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701939 -0.777227 1.433457 2 6 0 0.797237 -1.295667 -0.028579 3 6 0 0.797229 1.295675 -0.028529 4 6 0 0.701935 0.777177 1.433488 5 1 0 -0.206818 -1.176998 1.894959 6 1 0 1.548925 -1.168518 2.005764 7 1 0 -0.206826 1.176924 1.895005 8 1 0 1.548918 1.168450 2.005809 9 6 0 -0.428806 -0.777388 -0.825211 10 1 0 -0.402959 -1.185541 -1.840226 11 6 0 -0.428812 0.777419 -0.825180 12 1 0 -0.402968 1.185612 -1.840180 13 1 0 0.821418 2.389219 -0.050954 14 1 0 0.821433 -2.389210 -0.051047 15 6 0 2.018050 0.669784 -0.670117 16 1 0 2.823003 1.275950 -1.077490 17 6 0 2.018054 -0.669744 -0.670143 18 1 0 2.823011 -1.275889 -1.077540 19 8 0 -1.686100 -1.145010 -0.256617 20 8 0 -1.686106 1.145010 -0.256570 21 6 0 -2.289865 -0.000013 0.308832 22 1 0 -2.166674 -0.000036 1.404463 23 1 0 -3.358588 -0.000012 0.062271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554160 0.000000 3 C 2.538387 2.591342 0.000000 4 C 1.554404 2.538386 1.554160 0.000000 5 H 1.094825 2.173064 3.289685 2.203994 0.000000 6 H 1.094544 2.172499 3.282627 2.197867 1.759257 7 H 2.203994 3.289685 2.173064 1.094825 2.353923 8 H 2.197867 3.282626 2.172499 1.094544 2.931898 9 C 2.525900 1.551263 2.536820 2.965968 2.758313 10 H 3.479156 2.175928 3.298352 3.973695 3.740342 11 C 2.965968 2.536820 1.551263 2.525899 3.356812 12 H 3.973696 3.298354 2.175929 3.479156 4.423987 13 H 3.499162 3.685033 1.094041 2.194657 4.190674 14 H 2.194657 1.094041 3.685033 3.499161 2.512707 15 C 2.872458 2.401032 1.514523 2.483716 3.865263 16 H 3.875475 3.437609 2.281331 3.324562 4.902267 17 C 2.483716 1.514523 2.401032 2.872458 3.433237 18 H 3.324562 2.281331 3.437609 3.875474 4.245632 19 O 2.948618 2.498331 3.489396 3.500566 2.611241 20 O 3.500564 3.489395 2.498331 2.948615 3.494151 21 C 3.289337 3.364932 3.364933 3.289338 2.870571 22 H 2.972173 3.537943 3.537945 2.972174 2.338132 23 H 4.355697 4.354062 4.354063 4.355698 3.831148 6 7 8 9 10 6 H 0.000000 7 H 2.931898 0.000000 8 H 2.336968 1.759257 0.000000 9 C 3.475460 3.356812 3.963881 0.000000 10 H 4.312978 4.423987 4.913561 1.094309 0.000000 11 C 3.963881 2.758313 3.475460 1.554808 2.210023 12 H 4.913562 3.740341 4.312978 2.210023 2.371153 13 H 4.173349 2.512707 2.499961 3.491409 4.180849 14 H 2.499961 4.190674 4.173349 2.181834 2.479742 15 C 3.280209 3.433237 2.762125 2.847011 3.266905 16 H 4.135837 4.245632 3.337901 3.854102 4.128865 17 C 2.762125 3.865263 3.280209 2.454131 2.737963 18 H 3.337901 4.902267 4.135837 3.299468 3.316132 19 O 3.947696 3.494153 4.575588 1.428016 2.038605 20 O 4.575586 2.611238 3.947694 2.366383 3.096111 21 C 4.356752 2.870572 4.356753 2.313851 3.095860 22 H 3.941140 2.338134 3.941142 2.931878 3.878676 23 H 5.406131 3.831148 5.406131 3.158411 3.709545 11 12 13 14 15 11 C 0.000000 12 H 1.094309 0.000000 13 H 2.181834 2.479742 0.000000 14 H 3.491409 4.180850 4.778429 0.000000 15 C 2.454131 2.737965 2.184433 3.342542 0.000000 16 H 3.299468 3.316134 2.509878 4.300380 1.086894 17 C 2.847011 3.266907 3.342542 2.184433 1.339529 18 H 3.854103 4.128867 4.300380 2.509878 2.144668 19 O 2.366383 3.096109 4.338284 2.806780 4.145501 20 O 1.428016 2.038606 2.806780 4.338283 3.757344 21 C 2.313851 3.095859 3.939284 3.939283 4.468233 22 H 2.931879 3.878676 4.093345 4.093342 4.718523 23 H 3.158411 3.709543 4.815983 4.815982 5.467472 16 17 18 19 20 16 H 0.000000 17 C 2.144668 0.000000 18 H 2.551839 1.086894 0.000000 19 O 5.183327 3.757344 4.585097 0.000000 20 O 4.585098 4.145501 5.183327 2.290019 0.000000 21 C 5.448981 4.468233 5.448980 1.412545 1.412545 22 H 5.717089 4.718522 5.717088 2.073911 2.073911 23 H 6.413985 5.467472 6.413984 2.051811 2.051811 21 22 23 21 C 0.000000 22 H 1.102535 0.000000 23 H 1.096796 1.795032 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702108 -0.777230 1.433537 2 6 0 0.797403 -1.295670 -0.028499 3 6 0 0.797404 1.295672 -0.028449 4 6 0 0.702108 0.777174 1.433568 5 1 0 -0.206652 -1.176998 1.895039 6 1 0 1.549092 -1.168523 2.005844 7 1 0 -0.206651 1.176925 1.895085 8 1 0 1.549093 1.168445 2.005889 9 6 0 -0.428638 -0.777387 -0.825131 10 1 0 -0.402792 -1.185540 -1.840147 11 6 0 -0.428638 0.777420 -0.825100 12 1 0 -0.402793 1.185613 -1.840100 13 1 0 0.821597 2.389215 -0.050874 14 1 0 0.821596 -2.389214 -0.050967 15 6 0 2.018223 0.669777 -0.670037 16 1 0 2.823178 1.275940 -1.077410 17 6 0 2.018223 -0.669752 -0.670063 18 1 0 2.823177 -1.275899 -1.077460 19 8 0 -1.685933 -1.145004 -0.256538 20 8 0 -1.685931 1.145015 -0.256490 21 6 0 -2.289695 -0.000006 0.308912 22 1 0 -2.166503 -0.000029 1.404543 23 1 0 -3.358417 -0.000001 0.062351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112038 1.1809813 1.0822388 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8585995493 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo Product\ExoProd(2)_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880318 A.U. after 7 cycles NFock= 7 Conv=0.31D-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 0.000010921 -0.000039047 -0.000011334 2 6 -0.000002625 0.000036122 0.000003031 3 6 -0.000002549 -0.000036150 0.000003079 4 6 0.000010950 0.000039050 -0.000011369 5 1 -0.000000216 -0.000000276 0.000001243 6 1 -0.000001772 0.000007313 0.000002914 7 1 -0.000000218 0.000000288 0.000001248 8 1 -0.000001780 -0.000007306 0.000002934 9 6 0.000000495 -0.000023253 0.000004864 10 1 0.000002223 -0.000000269 -0.000002435 11 6 0.000000336 0.000023273 0.000004944 12 1 0.000002252 0.000000290 -0.000002418 13 1 -0.000001283 0.000006697 0.000000352 14 1 -0.000001274 -0.000006698 0.000000352 15 6 -0.000008541 0.000042785 0.000006039 16 1 0.000006584 -0.000014592 -0.000005560 17 6 -0.000008520 -0.000042779 0.000006041 18 1 0.000006584 0.000014594 -0.000005557 19 8 0.000011912 0.000008397 -0.000009002 20 8 0.000011970 -0.000008374 -0.000009158 21 6 -0.000044440 -0.000000075 0.000027776 22 1 0.000006822 -0.000000010 -0.000008646 23 1 0.000002167 0.000000021 0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044440 RMS 0.000014982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021685 RMS 0.000005367 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.74D-07 DEPred=-1.26D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.44D-03 DXMaxT set to 4.09D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00344 0.00379 0.00674 0.01221 0.01698 Eigenvalues --- 0.01910 0.01976 0.02916 0.03155 0.03670 Eigenvalues --- 0.04220 0.04229 0.04429 0.04935 0.04938 Eigenvalues --- 0.05102 0.05239 0.05821 0.06629 0.07041 Eigenvalues --- 0.07637 0.07649 0.07716 0.07764 0.08232 Eigenvalues --- 0.08438 0.08843 0.10024 0.10064 0.10233 Eigenvalues --- 0.11899 0.11909 0.12302 0.15842 0.15988 Eigenvalues --- 0.16320 0.19022 0.21127 0.21783 0.23028 Eigenvalues --- 0.24806 0.26018 0.27380 0.27756 0.28489 Eigenvalues --- 0.31491 0.33411 0.33990 0.34256 0.34295 Eigenvalues --- 0.34306 0.34313 0.34342 0.34346 0.34492 Eigenvalues --- 0.35138 0.35176 0.35462 0.39004 0.39042 Eigenvalues --- 0.43103 0.43887 0.51407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.05186369D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09694 0.00202 -0.30132 0.19229 0.01007 Iteration 1 RMS(Cart)= 0.00005028 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93694 -0.00001 -0.00003 -0.00002 -0.00005 2.93689 R2 2.93740 0.00002 0.00005 0.00004 0.00009 2.93749 R3 2.06892 0.00000 0.00001 -0.00001 0.00001 2.06892 R4 2.06839 0.00000 0.00000 0.00000 -0.00001 2.06838 R5 2.93146 0.00000 -0.00004 0.00003 -0.00001 2.93145 R6 2.06744 0.00001 0.00002 0.00001 0.00002 2.06746 R7 2.86203 -0.00001 -0.00001 -0.00003 -0.00004 2.86200 R8 2.93694 -0.00001 -0.00003 -0.00002 -0.00005 2.93689 R9 2.93146 0.00000 -0.00004 0.00003 -0.00001 2.93145 R10 2.06744 0.00001 0.00002 0.00001 0.00002 2.06746 R11 2.86203 -0.00001 -0.00001 -0.00003 -0.00004 2.86200 R12 2.06892 0.00000 0.00001 0.00000 0.00001 2.06892 R13 2.06839 0.00000 0.00000 0.00000 -0.00001 2.06838 R14 2.06794 0.00000 0.00001 0.00000 0.00001 2.06795 R15 2.93816 0.00001 0.00001 0.00002 0.00003 2.93819 R16 2.69856 0.00000 0.00000 -0.00001 -0.00001 2.69855 R17 2.06794 0.00000 0.00001 0.00000 0.00001 2.06795 R18 2.69856 0.00000 0.00000 -0.00001 -0.00001 2.69855 R19 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R20 2.53134 0.00001 0.00003 0.00001 0.00004 2.53138 R21 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R22 2.66932 0.00001 0.00002 0.00002 0.00003 2.66936 R23 2.66932 0.00001 0.00002 0.00002 0.00003 2.66936 R24 2.08349 -0.00001 -0.00002 -0.00001 -0.00003 2.08346 R25 2.07264 0.00000 -0.00001 -0.00001 -0.00001 2.07263 A1 1.91092 0.00000 -0.00003 0.00000 -0.00002 1.91089 A2 1.90248 0.00000 -0.00001 0.00002 0.00001 1.90249 A3 1.90199 0.00001 0.00007 0.00002 0.00009 1.90208 A4 1.94457 0.00000 0.00002 -0.00002 0.00000 1.94457 A5 1.93637 0.00000 -0.00003 -0.00003 -0.00006 1.93631 A6 1.86645 0.00000 -0.00002 0.00001 0.00000 1.86645 A7 1.89989 0.00001 0.00002 0.00004 0.00006 1.89995 A8 1.93275 0.00000 -0.00002 0.00000 -0.00002 1.93273 A9 1.88605 0.00000 0.00002 -0.00001 0.00001 1.88607 A10 1.91865 0.00000 -0.00006 0.00002 -0.00004 1.91861 A11 1.85612 0.00000 0.00003 -0.00004 -0.00001 1.85611 A12 1.96770 0.00000 0.00001 -0.00001 0.00000 1.96770 A13 1.89989 0.00001 0.00002 0.00004 0.00006 1.89995 A14 1.93275 0.00000 -0.00002 0.00000 -0.00002 1.93273 A15 1.88605 0.00000 0.00002 -0.00001 0.00001 1.88607 A16 1.91865 0.00000 -0.00006 0.00002 -0.00004 1.91861 A17 1.85612 0.00000 0.00003 -0.00004 -0.00001 1.85611 A18 1.96770 0.00000 0.00001 -0.00001 0.00000 1.96770 A19 1.91092 0.00000 -0.00003 0.00000 -0.00002 1.91089 A20 1.94457 0.00000 0.00002 -0.00002 0.00000 1.94457 A21 1.93637 0.00000 -0.00003 -0.00003 -0.00006 1.93631 A22 1.90248 0.00000 -0.00002 0.00002 0.00001 1.90249 A23 1.90199 0.00001 0.00007 0.00002 0.00009 1.90208 A24 1.86645 0.00000 -0.00002 0.00001 0.00000 1.86645 A25 1.91033 0.00000 -0.00008 0.00004 -0.00004 1.91029 A26 1.91144 0.00000 -0.00002 0.00000 -0.00002 1.91142 A27 1.98819 0.00001 0.00007 -0.00001 0.00006 1.98825 A28 1.95303 0.00000 0.00006 -0.00004 0.00002 1.95305 A29 1.86931 0.00000 -0.00001 0.00001 0.00001 1.86931 A30 1.83115 0.00000 -0.00001 -0.00001 -0.00002 1.83113 A31 1.91144 0.00000 -0.00002 0.00000 -0.00002 1.91142 A32 1.91033 0.00000 -0.00008 0.00004 -0.00004 1.91029 A33 1.98819 0.00001 0.00007 -0.00001 0.00006 1.98825 A34 1.95303 0.00000 0.00006 -0.00004 0.00002 1.95305 A35 1.83115 0.00000 -0.00001 -0.00001 -0.00002 1.83113 A36 1.86931 0.00000 -0.00001 0.00001 0.00001 1.86931 A37 2.12384 0.00002 0.00008 0.00006 0.00013 2.12397 A38 1.99684 0.00000 -0.00003 0.00001 -0.00002 1.99682 A39 2.16240 -0.00002 -0.00005 -0.00007 -0.00012 2.16229 A40 1.99684 0.00000 -0.00003 0.00001 -0.00002 1.99682 A41 2.12384 0.00002 0.00008 0.00006 0.00013 2.12397 A42 2.16240 -0.00002 -0.00005 -0.00007 -0.00012 2.16229 A43 1.90397 0.00001 0.00002 0.00002 0.00004 1.90401 A44 1.90397 0.00001 0.00002 0.00002 0.00004 1.90401 A45 1.89035 -0.00002 -0.00004 -0.00005 -0.00008 1.89027 A46 1.92839 0.00000 -0.00001 0.00000 -0.00001 1.92838 A47 1.90340 0.00001 0.00002 0.00000 0.00002 1.90342 A48 1.92839 0.00000 -0.00001 0.00000 -0.00001 1.92838 A49 1.90340 0.00001 0.00002 0.00000 0.00002 1.90342 A50 1.90950 0.00000 0.00003 0.00004 0.00007 1.90957 D1 -1.05257 0.00000 -0.00002 0.00002 0.00000 -1.05257 D2 3.11942 0.00000 0.00005 -0.00002 0.00002 3.11945 D3 0.95634 0.00000 0.00003 -0.00001 0.00003 0.95636 D4 1.07863 0.00000 -0.00002 0.00001 -0.00001 1.07862 D5 -1.03256 0.00000 0.00005 -0.00003 0.00002 -1.03255 D6 3.08753 0.00000 0.00004 -0.00002 0.00002 3.08755 D7 3.10983 0.00000 -0.00001 0.00005 0.00004 3.10987 D8 0.99863 0.00000 0.00006 0.00001 0.00006 0.99869 D9 -1.16446 0.00000 0.00005 0.00002 0.00007 -1.16439 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10579 0.00000 -0.00002 0.00002 -0.00001 2.10578 D12 -2.09994 0.00000 -0.00005 0.00000 -0.00005 -2.09999 D13 -2.10579 0.00000 0.00002 -0.00002 0.00000 -2.10578 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07745 0.00000 -0.00003 -0.00002 -0.00005 2.07741 D16 2.09994 0.00000 0.00005 0.00000 0.00005 2.09999 D17 -2.07745 0.00000 0.00003 0.00002 0.00005 -2.07741 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.08324 0.00000 0.00003 -0.00005 -0.00002 -3.08325 D20 1.05289 0.00000 0.00003 -0.00003 0.00000 1.05289 D21 -0.99135 0.00000 0.00001 -0.00001 0.00000 -0.99135 D22 -0.96341 0.00000 -0.00001 -0.00001 -0.00003 -0.96344 D23 -3.11047 0.00000 -0.00002 0.00001 -0.00001 -3.11048 D24 1.12848 0.00000 -0.00004 0.00003 -0.00001 1.12847 D25 1.17175 0.00000 -0.00002 -0.00004 -0.00006 1.17169 D26 -0.97531 0.00000 -0.00002 -0.00001 -0.00004 -0.97535 D27 -3.01955 0.00000 -0.00004 0.00001 -0.00004 -3.01959 D28 -1.00824 0.00000 -0.00003 0.00000 -0.00003 -1.00827 D29 2.11838 0.00000 0.00002 -0.00001 0.00001 2.11839 D30 1.02924 0.00000 0.00002 0.00002 0.00004 1.02928 D31 -2.12732 0.00000 0.00008 0.00001 0.00008 -2.12724 D32 3.13305 0.00000 -0.00003 0.00001 -0.00002 3.13304 D33 -0.02351 0.00000 0.00003 0.00000 0.00002 -0.02349 D34 1.05257 0.00000 0.00002 -0.00002 0.00000 1.05257 D35 -1.07863 0.00000 0.00002 -0.00001 0.00001 -1.07862 D36 -3.10983 0.00000 0.00001 -0.00005 -0.00004 -3.10987 D37 -3.11942 0.00000 -0.00005 0.00002 -0.00002 -3.11945 D38 1.03256 0.00000 -0.00005 0.00003 -0.00002 1.03255 D39 -0.99863 0.00000 -0.00006 -0.00001 -0.00006 -0.99869 D40 -0.95634 0.00000 -0.00003 0.00001 -0.00003 -0.95636 D41 -3.08753 0.00000 -0.00004 0.00002 -0.00002 -3.08755 D42 1.16446 0.00000 -0.00005 -0.00002 -0.00007 1.16439 D43 -1.05289 0.00000 -0.00003 0.00003 0.00000 -1.05289 D44 3.08323 0.00000 -0.00003 0.00005 0.00002 3.08325 D45 0.99135 0.00000 -0.00001 0.00001 0.00000 0.99134 D46 3.11047 0.00000 0.00002 -0.00001 0.00001 3.11048 D47 0.96341 0.00000 0.00001 0.00001 0.00003 0.96344 D48 -1.12848 0.00000 0.00004 -0.00003 0.00001 -1.12847 D49 0.97531 0.00000 0.00002 0.00001 0.00004 0.97535 D50 -1.17175 0.00000 0.00002 0.00004 0.00006 -1.17169 D51 3.01955 0.00000 0.00004 -0.00001 0.00004 3.01959 D52 -2.11838 0.00000 -0.00002 0.00001 -0.00001 -2.11839 D53 1.00824 0.00000 0.00003 0.00000 0.00003 1.00827 D54 2.12733 0.00000 -0.00008 -0.00001 -0.00008 2.12724 D55 -1.02924 0.00000 -0.00002 -0.00002 -0.00004 -1.02928 D56 0.02351 0.00000 -0.00003 0.00000 -0.00002 0.02349 D57 -3.13305 0.00000 0.00003 -0.00001 0.00002 -3.13304 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.12155 0.00000 -0.00008 0.00002 -0.00006 2.12149 D60 -2.14066 -0.00001 -0.00007 0.00001 -0.00005 -2.14072 D61 -2.12155 0.00000 0.00008 -0.00002 0.00006 -2.12149 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.02097 0.00000 0.00001 -0.00001 0.00000 2.02098 D64 2.14067 0.00001 0.00007 -0.00001 0.00005 2.14072 D65 -2.02097 0.00000 -0.00002 0.00001 -0.00001 -2.02098 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 1.88926 0.00000 -0.00003 -0.00006 -0.00009 1.88917 D68 -2.27904 0.00000 -0.00009 -0.00001 -0.00010 -2.27914 D69 -0.20092 0.00000 -0.00004 -0.00005 -0.00009 -0.20101 D70 -1.88927 0.00000 0.00003 0.00007 0.00009 -1.88918 D71 0.20092 0.00000 0.00004 0.00005 0.00009 0.20101 D72 2.27904 0.00000 0.00009 0.00001 0.00010 2.27914 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12624 0.00000 -0.00006 0.00001 -0.00005 -3.12629 D75 3.12624 0.00000 0.00006 -0.00001 0.00005 3.12629 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33558 0.00000 0.00005 0.00008 0.00013 0.33571 D78 -1.77883 0.00001 0.00010 0.00010 0.00021 -1.77862 D79 2.40493 0.00000 0.00006 0.00006 0.00012 2.40505 D80 -0.33558 0.00000 -0.00005 -0.00008 -0.00013 -0.33571 D81 1.77883 -0.00001 -0.00010 -0.00010 -0.00021 1.77862 D82 -2.40493 0.00000 -0.00006 -0.00006 -0.00012 -2.40505 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000182 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.364895D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5542 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5544 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5513 -DE/DX = 0.0 ! ! R6 R(2,14) 1.094 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5542 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5513 -DE/DX = 0.0 ! ! R10 R(3,13) 1.094 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5145 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0948 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0943 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5548 -DE/DX = 0.0 ! ! R16 R(9,19) 1.428 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0943 -DE/DX = 0.0 ! ! R18 R(11,20) 1.428 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3395 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0869 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4125 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4125 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1025 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.4875 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.004 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.9763 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.4159 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9457 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.94 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.8556 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.7386 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.063 -DE/DX = 0.0 ! ! A10 A(9,2,14) 109.9306 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.3477 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.741 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.8556 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.7386 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.063 -DE/DX = 0.0 ! ! A16 A(11,3,13) 109.9307 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.3477 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.741 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4875 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.4159 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9457 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.004 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.9763 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.94 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.4538 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.5174 -DE/DX = 0.0 ! ! A27 A(2,9,19) 113.9148 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.9005 -DE/DX = 0.0 ! ! A29 A(10,9,19) 107.1034 -DE/DX = 0.0 ! ! A30 A(11,9,19) 104.9173 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.5174 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.4538 -DE/DX = 0.0 ! ! A33 A(3,11,20) 113.9148 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.9005 -DE/DX = 0.0 ! ! A35 A(9,11,20) 104.9173 -DE/DX = 0.0 ! ! A36 A(12,11,20) 107.1035 -DE/DX = 0.0 ! ! A37 A(3,15,16) 121.6871 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.4104 -DE/DX = 0.0 ! ! A39 A(16,15,17) 123.8965 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.4104 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.6871 -DE/DX = 0.0 ! ! A42 A(15,17,18) 123.8965 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.0896 -DE/DX = 0.0 ! ! A44 A(11,20,21) 109.0896 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3093 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4888 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0567 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4887 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0567 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.4065 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -60.3076 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.7298 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 54.794 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 61.8011 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -59.1616 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 176.9026 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 178.18 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.2173 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -66.7185 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.6529 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.3179 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.6528 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 119.0293 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.3179 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -119.0292 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -176.6564 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 60.3262 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -56.8 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -55.1995 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -178.2169 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) 64.6569 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 67.1361 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -55.8813 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) -173.0075 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -57.7677 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 121.3745 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 58.9711 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -121.8867 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 179.5108 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -1.347 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 60.3076 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -61.8011 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -178.18 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.7297 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 59.1616 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -57.2173 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -54.794 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -176.9026 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 66.7185 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -60.3262 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.6563 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) 56.7999 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 178.2169 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 55.1994 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) -64.6569 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 55.8812 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -67.1362 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) 173.0074 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -121.3745 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 57.7677 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 121.8867 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -58.9711 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 1.347 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.5108 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 121.5559 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) -122.6509 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -121.5558 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0001 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) 115.7933 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) 122.6511 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) -115.793 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) 0.0001 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) 108.2469 -DE/DX = 0.0 ! ! D68 D(10,9,19,21) -130.5795 -DE/DX = 0.0 ! ! D69 D(11,9,19,21) -11.512 -DE/DX = 0.0 ! ! D70 D(3,11,20,21) -108.247 -DE/DX = 0.0 ! ! D71 D(9,11,20,21) 11.5119 -DE/DX = 0.0 ! ! D72 D(12,11,20,21) 130.5793 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) 0.0 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) -179.1206 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) 179.1206 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 19.2272 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -101.9194 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 137.7924 -DE/DX = 0.0 ! ! D80 D(11,20,21,19) -19.2271 -DE/DX = 0.0 ! ! D81 D(11,20,21,22) 101.9195 -DE/DX = 0.0 ! ! D82 D(11,20,21,23) -137.7923 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701939 -0.777227 1.433457 2 6 0 0.797237 -1.295667 -0.028579 3 6 0 0.797229 1.295675 -0.028529 4 6 0 0.701935 0.777177 1.433488 5 1 0 -0.206818 -1.176998 1.894959 6 1 0 1.548925 -1.168518 2.005764 7 1 0 -0.206826 1.176924 1.895005 8 1 0 1.548918 1.168450 2.005809 9 6 0 -0.428806 -0.777388 -0.825211 10 1 0 -0.402959 -1.185541 -1.840226 11 6 0 -0.428812 0.777419 -0.825180 12 1 0 -0.402968 1.185612 -1.840180 13 1 0 0.821418 2.389219 -0.050954 14 1 0 0.821433 -2.389210 -0.051047 15 6 0 2.018050 0.669784 -0.670117 16 1 0 2.823003 1.275950 -1.077490 17 6 0 2.018054 -0.669744 -0.670143 18 1 0 2.823011 -1.275889 -1.077540 19 8 0 -1.686100 -1.145010 -0.256617 20 8 0 -1.686106 1.145010 -0.256570 21 6 0 -2.289865 -0.000013 0.308832 22 1 0 -2.166674 -0.000036 1.404463 23 1 0 -3.358588 -0.000012 0.062271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554160 0.000000 3 C 2.538387 2.591342 0.000000 4 C 1.554404 2.538386 1.554160 0.000000 5 H 1.094825 2.173064 3.289685 2.203994 0.000000 6 H 1.094544 2.172499 3.282627 2.197867 1.759257 7 H 2.203994 3.289685 2.173064 1.094825 2.353923 8 H 2.197867 3.282626 2.172499 1.094544 2.931898 9 C 2.525900 1.551263 2.536820 2.965968 2.758313 10 H 3.479156 2.175928 3.298352 3.973695 3.740342 11 C 2.965968 2.536820 1.551263 2.525899 3.356812 12 H 3.973696 3.298354 2.175929 3.479156 4.423987 13 H 3.499162 3.685033 1.094041 2.194657 4.190674 14 H 2.194657 1.094041 3.685033 3.499161 2.512707 15 C 2.872458 2.401032 1.514523 2.483716 3.865263 16 H 3.875475 3.437609 2.281331 3.324562 4.902267 17 C 2.483716 1.514523 2.401032 2.872458 3.433237 18 H 3.324562 2.281331 3.437609 3.875474 4.245632 19 O 2.948618 2.498331 3.489396 3.500566 2.611241 20 O 3.500564 3.489395 2.498331 2.948615 3.494151 21 C 3.289337 3.364932 3.364933 3.289338 2.870571 22 H 2.972173 3.537943 3.537945 2.972174 2.338132 23 H 4.355697 4.354062 4.354063 4.355698 3.831148 6 7 8 9 10 6 H 0.000000 7 H 2.931898 0.000000 8 H 2.336968 1.759257 0.000000 9 C 3.475460 3.356812 3.963881 0.000000 10 H 4.312978 4.423987 4.913561 1.094309 0.000000 11 C 3.963881 2.758313 3.475460 1.554808 2.210023 12 H 4.913562 3.740341 4.312978 2.210023 2.371153 13 H 4.173349 2.512707 2.499961 3.491409 4.180849 14 H 2.499961 4.190674 4.173349 2.181834 2.479742 15 C 3.280209 3.433237 2.762125 2.847011 3.266905 16 H 4.135837 4.245632 3.337901 3.854102 4.128865 17 C 2.762125 3.865263 3.280209 2.454131 2.737963 18 H 3.337901 4.902267 4.135837 3.299468 3.316132 19 O 3.947696 3.494153 4.575588 1.428016 2.038605 20 O 4.575586 2.611238 3.947694 2.366383 3.096111 21 C 4.356752 2.870572 4.356753 2.313851 3.095860 22 H 3.941140 2.338134 3.941142 2.931878 3.878676 23 H 5.406131 3.831148 5.406131 3.158411 3.709545 11 12 13 14 15 11 C 0.000000 12 H 1.094309 0.000000 13 H 2.181834 2.479742 0.000000 14 H 3.491409 4.180850 4.778429 0.000000 15 C 2.454131 2.737965 2.184433 3.342542 0.000000 16 H 3.299468 3.316134 2.509878 4.300380 1.086894 17 C 2.847011 3.266907 3.342542 2.184433 1.339529 18 H 3.854103 4.128867 4.300380 2.509878 2.144668 19 O 2.366383 3.096109 4.338284 2.806780 4.145501 20 O 1.428016 2.038606 2.806780 4.338283 3.757344 21 C 2.313851 3.095859 3.939284 3.939283 4.468233 22 H 2.931879 3.878676 4.093345 4.093342 4.718523 23 H 3.158411 3.709543 4.815983 4.815982 5.467472 16 17 18 19 20 16 H 0.000000 17 C 2.144668 0.000000 18 H 2.551839 1.086894 0.000000 19 O 5.183327 3.757344 4.585097 0.000000 20 O 4.585098 4.145501 5.183327 2.290019 0.000000 21 C 5.448981 4.468233 5.448980 1.412545 1.412545 22 H 5.717089 4.718522 5.717088 2.073911 2.073911 23 H 6.413985 5.467472 6.413984 2.051811 2.051811 21 22 23 21 C 0.000000 22 H 1.102535 0.000000 23 H 1.096796 1.795032 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702108 -0.777230 1.433537 2 6 0 0.797403 -1.295670 -0.028499 3 6 0 0.797404 1.295672 -0.028449 4 6 0 0.702108 0.777174 1.433568 5 1 0 -0.206652 -1.176998 1.895039 6 1 0 1.549092 -1.168523 2.005844 7 1 0 -0.206651 1.176925 1.895085 8 1 0 1.549093 1.168445 2.005889 9 6 0 -0.428638 -0.777387 -0.825131 10 1 0 -0.402792 -1.185540 -1.840147 11 6 0 -0.428638 0.777420 -0.825100 12 1 0 -0.402793 1.185613 -1.840100 13 1 0 0.821597 2.389215 -0.050874 14 1 0 0.821596 -2.389214 -0.050967 15 6 0 2.018223 0.669777 -0.670037 16 1 0 2.823178 1.275940 -1.077410 17 6 0 2.018223 -0.669752 -0.670063 18 1 0 2.823177 -1.275899 -1.077460 19 8 0 -1.685933 -1.145004 -0.256538 20 8 0 -1.685931 1.145015 -0.256490 21 6 0 -2.289695 -0.000006 0.308912 22 1 0 -2.166503 -0.000029 1.404543 23 1 0 -3.358417 -0.000001 0.062351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112038 1.1809813 1.0822388 ********************************************************************** 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 -- -19.15183 -19.15182 -10.27625 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18531 -10.18446 -10.18259 Alpha occ. eigenvalues -- -10.18240 -1.08213 -0.99184 -0.86267 -0.75235 Alpha occ. eigenvalues -- -0.74955 -0.74119 -0.64159 -0.61846 -0.59222 Alpha occ. eigenvalues -- -0.58781 -0.52793 -0.50960 -0.49770 -0.48525 Alpha occ. eigenvalues -- -0.44839 -0.43791 -0.43326 -0.40531 -0.40504 Alpha occ. eigenvalues -- -0.39500 -0.38605 -0.37600 -0.35193 -0.33602 Alpha occ. eigenvalues -- -0.32366 -0.30710 -0.29995 -0.26218 -0.26129 Alpha occ. eigenvalues -- -0.23775 Alpha virt. eigenvalues -- 0.01201 0.08131 0.10154 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13591 0.14067 0.14498 0.15472 0.17190 Alpha virt. eigenvalues -- 0.17329 0.17612 0.20200 0.20530 0.21063 Alpha virt. eigenvalues -- 0.22031 0.22372 0.22761 0.23993 0.24678 Alpha virt. eigenvalues -- 0.25522 0.28058 0.31704 0.34530 0.39848 Alpha virt. eigenvalues -- 0.42234 0.48770 0.50026 0.51628 0.53852 Alpha virt. eigenvalues -- 0.55202 0.55504 0.56424 0.59579 0.59595 Alpha virt. eigenvalues -- 0.61126 0.62248 0.63527 0.64068 0.66712 Alpha virt. eigenvalues -- 0.67521 0.67870 0.71088 0.71147 0.76826 Alpha virt. eigenvalues -- 0.78475 0.80788 0.81100 0.82511 0.83158 Alpha virt. eigenvalues -- 0.84534 0.84831 0.85261 0.86463 0.86756 Alpha virt. eigenvalues -- 0.88025 0.89908 0.91606 0.92076 0.93393 Alpha virt. eigenvalues -- 0.94095 0.94860 0.96370 1.02698 1.03194 Alpha virt. eigenvalues -- 1.08787 1.10643 1.11230 1.16023 1.17467 Alpha virt. eigenvalues -- 1.19817 1.21359 1.25612 1.30459 1.33023 Alpha virt. eigenvalues -- 1.37326 1.39216 1.48499 1.48899 1.53236 Alpha virt. eigenvalues -- 1.58341 1.60904 1.62639 1.63880 1.67133 Alpha virt. eigenvalues -- 1.69918 1.71227 1.74338 1.76607 1.77146 Alpha virt. eigenvalues -- 1.78112 1.83561 1.83720 1.87127 1.90588 Alpha virt. eigenvalues -- 1.92556 1.93271 1.99706 2.01115 2.01488 Alpha virt. eigenvalues -- 2.02191 2.05144 2.05687 2.07272 2.09666 Alpha virt. eigenvalues -- 2.12506 2.12972 2.18748 2.21058 2.21598 Alpha virt. eigenvalues -- 2.24420 2.26300 2.31053 2.36650 2.37330 Alpha virt. eigenvalues -- 2.39135 2.41217 2.44109 2.46294 2.46847 Alpha virt. eigenvalues -- 2.48837 2.54470 2.57275 2.62370 2.66997 Alpha virt. eigenvalues -- 2.67636 2.69542 2.70675 2.72703 2.77723 Alpha virt. eigenvalues -- 2.82124 2.82562 2.86897 2.89874 2.92693 Alpha virt. eigenvalues -- 2.99070 3.15564 4.01842 4.17454 4.21415 Alpha virt. eigenvalues -- 4.26812 4.27420 4.41467 4.42805 4.56022 Alpha virt. eigenvalues -- 4.56463 4.71279 5.03149 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15182 -10.27625 -10.23796 -10.23778 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00010 -0.00017 2 2S 0.00001 -0.00007 -0.00012 -0.00020 -0.00046 3 2PX -0.00005 -0.00001 0.00010 0.00012 0.00015 4 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 5 2PZ -0.00003 -0.00002 0.00000 0.00015 0.00026 6 3S -0.00012 0.00038 0.00102 0.00002 0.00081 7 3PX 0.00018 -0.00008 -0.00031 -0.00055 -0.00164 8 3PY -0.00008 -0.00003 -0.00011 0.00016 0.00106 9 3PZ 0.00022 -0.00005 -0.00051 -0.00019 -0.00037 10 4XX 0.00003 -0.00002 -0.00008 -0.00006 -0.00011 11 4YY 0.00001 -0.00002 -0.00006 -0.00010 -0.00014 12 4ZZ 0.00001 -0.00002 0.00000 -0.00006 -0.00016 13 4XY 0.00001 0.00000 0.00004 -0.00002 -0.00008 14 4XZ 0.00003 0.00002 -0.00002 0.00005 0.00005 15 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S 0.00001 0.00004 0.00020 -0.00023 -0.00056 18 2PX -0.00003 -0.00005 0.00000 0.00008 -0.00023 19 2PY 0.00001 0.00000 0.00004 -0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 -0.00025 21 3S 0.00048 0.00012 -0.00126 0.00329 0.00681 22 3PX 0.00015 0.00026 0.00031 -0.00184 -0.00257 23 3PY 0.00019 0.00002 -0.00080 0.00067 0.00225 24 3PZ 0.00003 -0.00026 -0.00064 -0.00045 -0.00021 25 4XX 0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY 0.00002 0.00002 0.00003 -0.00012 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0.00000 0.27755 164 3PZ 0.00000 0.00000 0.00000 0.35366 165 4XX -0.00173 0.00000 0.00000 0.00000 0.00107 166 4YY -0.01357 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00091 -0.00028 -0.00313 -0.00035 0.00000 172 2S -0.01551 0.00286 0.03081 0.00341 -0.00009 173 2PX 0.00293 -0.00335 0.01542 0.00144 -0.00010 174 2PY 0.00816 0.00874 0.01976 0.01179 -0.00047 175 2PZ 0.00283 0.00126 0.01410 -0.00475 -0.00002 176 3S -0.06249 0.00081 0.02257 0.00197 0.00010 177 3PX -0.00477 -0.00078 0.00707 0.00227 -0.00041 178 3PY -0.00292 0.00439 -0.00002 0.00903 -0.00033 179 3PZ -0.00344 0.00311 0.00609 0.00951 -0.00015 180 4XX -0.00173 -0.00106 0.00064 0.00130 0.00004 181 4YY 0.00645 0.00193 -0.00101 0.00254 -0.00013 182 4ZZ -0.00154 0.00097 0.00000 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00099 -0.00004 186 22 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 187 2S -0.00422 0.00396 -0.00298 -0.03302 -0.00028 188 23 H 1S -0.00193 -0.00462 -0.00032 0.00062 0.00012 189 2S -0.00378 -0.01773 -0.00270 0.00322 0.00088 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00050 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00071 0.00011 0.00086 173 2PX 0.00193 0.00007 0.00005 0.00001 0.00058 174 2PY 0.00176 -0.00003 0.00023 0.00011 0.00084 175 2PZ 0.00166 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00058 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00012 178 3PY 0.00012 0.00041 0.00004 -0.00001 0.00005 179 3PZ 0.00081 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34151 173 2PX 0.00000 0.00000 0.42268 174 2PY 0.00000 0.00000 0.00000 0.29839 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42339 176 3S -0.02740 0.20764 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08940 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04071 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07764 180 4XX -0.00140 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00719 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00088 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00182 0.03180 0.00213 0.00000 0.09701 187 2S -0.00088 0.01388 0.00200 0.00000 0.06190 188 23 H 1S -0.00189 0.03363 0.09487 0.00000 0.00671 189 2S -0.00129 0.01888 0.05551 0.00000 0.00524 176 177 178 179 180 176 3S 0.22658 177 3PX 0.00000 0.06348 178 3PY 0.00000 0.00000 0.02924 179 3PZ 0.00000 0.00000 0.00000 0.05830 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00171 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04257 0.00081 0.00000 0.04062 -0.00135 187 2S 0.02631 0.00098 0.00000 0.02665 -0.00570 188 23 H 1S 0.03844 0.04909 0.00000 0.00082 0.00860 189 2S 0.02308 0.04172 0.00000 0.00048 0.00866 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00264 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00152 0.00954 0.00000 0.00018 0.00000 187 2S -0.00374 0.01139 0.00000 0.00000 0.00000 188 23 H 1S -0.00138 -0.00150 0.00000 0.00098 0.00000 189 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 186 187 188 189 186 22 H 1S 0.22507 187 2S 0.12846 0.21971 188 23 H 1S -0.00074 -0.01326 0.22417 189 2S -0.01173 -0.04762 0.11531 0.16269 Gross orbital populations: 1 1 1 C 1S 1.99223 2 2S 0.68035 3 2PX 0.72682 4 2PY 0.68426 5 2PZ 0.68602 6 3S 0.59554 7 3PX 0.33937 8 3PY 0.27157 9 3PZ 0.27922 10 4XX 0.00594 11 4YY -0.00231 12 4ZZ -0.00199 13 4XY 0.00707 14 4XZ 0.00963 15 4YZ 0.00715 16 2 C 1S 1.99295 17 2S 0.68123 18 2PX 0.68963 19 2PY 0.72282 20 2PZ 0.68569 21 3S 0.59378 22 3PX 0.22734 23 3PY 0.29305 24 3PZ 0.23823 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00443 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00588 31 3 C 1S 1.99295 32 2S 0.68123 33 2PX 0.68963 34 2PY 0.72282 35 2PZ 0.68569 36 3S 0.59378 37 3PX 0.22734 38 3PY 0.29305 39 3PZ 0.23823 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00443 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00588 46 4 C 1S 1.99223 47 2S 0.68035 48 2PX 0.72682 49 2PY 0.68426 50 2PZ 0.68602 51 3S 0.59554 52 3PX 0.33937 53 3PY 0.27157 54 3PZ 0.27922 55 4XX 0.00594 56 4YY -0.00231 57 4ZZ -0.00199 58 4XY 0.00707 59 4XZ 0.00963 60 4YZ 0.00715 61 5 H 1S 0.53029 62 2S 0.31903 63 6 H 1S 0.53166 64 2S 0.32673 65 7 H 1S 0.53029 66 2S 0.31903 67 8 H 1S 0.53166 68 2S 0.32673 69 9 C 1S 1.99264 70 2S 0.69814 71 2PX 0.60441 72 2PY 0.70700 73 2PZ 0.71234 74 3S 0.48231 75 3PX 0.13470 76 3PY 0.23688 77 3PZ 0.25908 78 4XX 0.00561 79 4YY -0.00071 80 4ZZ 0.00763 81 4XY 0.01050 82 4XZ 0.01486 83 4YZ 0.00796 84 10 H 1S 0.53955 85 2S 0.31922 86 11 C 1S 1.99264 87 2S 0.69814 88 2PX 0.60441 89 2PY 0.70700 90 2PZ 0.71233 91 3S 0.48231 92 3PX 0.13470 93 3PY 0.23688 94 3PZ 0.25908 95 4XX 0.00561 96 4YY -0.00071 97 4ZZ 0.00762 98 4XY 0.01050 99 4XZ 0.01486 100 4YZ 0.00796 101 12 H 1S 0.53955 102 2S 0.31922 103 13 H 1S 0.53499 104 2S 0.33522 105 14 H 1S 0.53499 106 2S 0.33522 107 15 C 1S 1.99207 108 2S 0.70481 109 2PX 0.68834 110 2PY 0.76739 111 2PZ 0.60149 112 3S 0.52875 113 3PX 0.24983 114 3PY 0.19742 115 3PZ 0.37916 116 4XX 0.00054 117 4YY 0.00283 118 4ZZ -0.01855 119 4XY 0.01249 120 4XZ 0.00419 121 4YZ 0.00742 122 16 H 1S 0.53035 123 2S 0.33892 124 17 C 1S 1.99207 125 2S 0.70481 126 2PX 0.68834 127 2PY 0.76739 128 2PZ 0.60149 129 3S 0.52875 130 3PX 0.24983 131 3PY 0.19742 132 3PZ 0.37916 133 4XX 0.00054 134 4YY 0.00283 135 4ZZ -0.01855 136 4XY 0.01249 137 4XZ 0.00419 138 4YZ 0.00742 139 18 H 1S 0.53035 140 2S 0.33892 141 19 O 1S 1.99233 142 2S 0.89298 143 2PX 0.89256 144 2PY 0.95956 145 2PZ 1.06550 146 3S 1.02004 147 3PX 0.48942 148 3PY 0.56357 149 3PZ 0.62266 150 4XX 0.00514 151 4YY -0.00268 152 4ZZ -0.00985 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89298 158 2PX 0.89256 159 2PY 0.95955 160 2PZ 1.06550 161 3S 1.02004 162 3PX 0.48942 163 3PY 0.56356 164 3PZ 0.62266 165 4XX 0.00514 166 4YY -0.00267 167 4ZZ -0.00985 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70808 173 2PX 0.72366 174 2PY 0.54079 175 2PZ 0.72436 176 3S 0.44541 177 3PX 0.23851 178 3PY 0.10393 179 3PZ 0.23890 180 4XX 0.01353 181 4YY 0.00484 182 4ZZ 0.01366 183 4XY 0.01893 184 4XZ 0.00673 185 4YZ 0.02049 186 22 H 1S 0.54357 187 2S 0.33686 188 23 H 1S 0.54163 189 2S 0.31452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086279 0.345642 -0.039849 0.357705 0.362101 0.368595 2 C 0.345642 5.070657 0.009555 -0.039849 -0.033521 -0.030485 3 C -0.039849 0.009555 5.070657 0.345642 0.001505 0.001615 4 C 0.357705 -0.039849 0.345642 5.086279 -0.032819 -0.030332 5 H 0.362101 -0.033521 0.001505 -0.032819 0.587353 -0.035721 6 H 0.368595 -0.030485 0.001615 -0.030332 -0.035721 0.591199 7 H -0.032819 0.001505 -0.033521 0.362101 -0.010004 0.004163 8 H -0.030332 0.001615 -0.030485 0.368595 0.004163 -0.010650 9 C -0.025770 0.347051 -0.048229 -0.024563 -0.009882 0.004507 10 H 0.006115 -0.063377 0.003268 0.000109 0.000254 -0.000159 11 C -0.024563 -0.048229 0.347051 -0.025770 0.002525 0.000200 12 H 0.000109 0.003268 -0.063377 0.006115 -0.000040 0.000008 13 H 0.005163 -0.000012 0.370085 -0.040578 -0.000134 -0.000145 14 H -0.040578 0.370085 -0.000012 0.005163 -0.001201 -0.002393 15 C -0.033382 -0.051464 0.345803 -0.025718 0.000880 0.002123 16 H -0.000176 0.005507 -0.042000 0.003486 0.000019 -0.000003 17 C -0.025718 0.345803 -0.051464 -0.033382 0.005135 -0.004803 18 H 0.003486 -0.042000 0.005507 -0.000176 -0.000181 0.000493 19 O -0.001618 -0.045150 -0.001098 0.000880 0.009445 0.000156 20 O 0.000880 -0.001098 -0.045150 -0.001618 -0.000388 -0.000019 21 C 0.000595 0.001063 0.001063 0.000595 -0.000483 0.000016 22 H -0.001138 0.002687 0.002687 -0.001138 0.000190 0.000023 23 H 0.000148 -0.000425 -0.000425 0.000148 0.000120 -0.000002 7 8 9 10 11 12 1 C -0.032819 -0.030332 -0.025770 0.006115 -0.024563 0.000109 2 C 0.001505 0.001615 0.347051 -0.063377 -0.048229 0.003268 3 C -0.033521 -0.030485 -0.048229 0.003268 0.347051 -0.063377 4 C 0.362101 0.368595 -0.024563 0.000109 -0.025770 0.006115 5 H -0.010004 0.004163 -0.009882 0.000254 0.002525 -0.000040 6 H 0.004163 -0.010650 0.004507 -0.000159 0.000200 0.000008 7 H 0.587353 -0.035721 0.002525 -0.000040 -0.009882 0.000254 8 H -0.035721 0.591199 0.000200 0.000008 0.004507 -0.000159 9 C 0.002525 0.000200 4.896008 0.375367 0.330859 -0.036467 10 H -0.000040 0.000008 0.375367 0.614948 -0.036467 -0.006020 11 C -0.009882 0.004507 0.330859 -0.036467 4.896008 0.375367 12 H 0.000254 -0.000159 -0.036467 -0.006020 0.375367 0.614948 13 H -0.001201 -0.002393 0.005515 -0.000168 -0.036971 -0.004990 14 H -0.000134 -0.000145 -0.036971 -0.004990 0.005515 -0.000168 15 C 0.005135 -0.004803 -0.017405 0.001582 -0.033691 0.002425 16 H -0.000181 0.000493 0.000008 0.000010 0.002220 0.000334 17 C 0.000880 0.002123 -0.033691 0.002425 -0.017405 0.001582 18 H 0.000019 -0.000003 0.002220 0.000334 0.000008 0.000010 19 O -0.000388 -0.000019 0.227082 -0.042474 -0.032058 0.002699 20 O 0.009445 0.000156 -0.032058 0.002699 0.227082 -0.042474 21 C -0.000483 0.000016 -0.057810 0.005703 -0.057810 0.005703 22 H 0.000190 0.000023 0.001997 -0.000609 0.001997 -0.000609 23 H 0.000120 -0.000002 0.002845 0.000245 0.002845 0.000245 13 14 15 16 17 18 1 C 0.005163 -0.040578 -0.033382 -0.000176 -0.025718 0.003486 2 C -0.000012 0.370085 -0.051464 0.005507 0.345803 -0.042000 3 C 0.370085 -0.000012 0.345803 -0.042000 -0.051464 0.005507 4 C -0.040578 0.005163 -0.025718 0.003486 -0.033382 -0.000176 5 H -0.000134 -0.001201 0.000880 0.000019 0.005135 -0.000181 6 H -0.000145 -0.002393 0.002123 -0.000003 -0.004803 0.000493 7 H -0.001201 -0.000134 0.005135 -0.000181 0.000880 0.000019 8 H -0.002393 -0.000145 -0.004803 0.000493 0.002123 -0.000003 9 C 0.005515 -0.036971 -0.017405 0.000008 -0.033691 0.002220 10 H -0.000168 -0.004990 0.001582 0.000010 0.002425 0.000334 11 C -0.036971 0.005515 -0.033691 0.002220 -0.017405 0.000008 12 H -0.004990 -0.000168 0.002425 0.000334 0.001582 0.000010 13 H 0.610114 0.000000 -0.035312 -0.005887 0.006780 -0.000131 14 H 0.000000 0.610114 0.006780 -0.000131 -0.035312 -0.005887 15 C -0.035312 0.006780 4.978392 0.366287 0.654521 -0.047068 16 H -0.005887 -0.000131 0.366287 0.592982 -0.047068 -0.006580 17 C 0.006780 -0.035312 0.654521 -0.047068 4.978392 0.366287 18 H -0.000131 -0.005887 -0.047068 -0.006580 0.366287 0.592982 19 O -0.000074 0.000841 0.000846 0.000003 0.002474 -0.000051 20 O 0.000841 -0.000074 0.002474 -0.000051 0.000846 0.000003 21 C -0.000360 -0.000360 -0.000127 0.000001 -0.000127 0.000001 22 H 0.000073 0.000073 -0.000111 0.000000 -0.000111 0.000000 23 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 19 20 21 22 23 1 C -0.001618 0.000880 0.000595 -0.001138 0.000148 2 C -0.045150 -0.001098 0.001063 0.002687 -0.000425 3 C -0.001098 -0.045150 0.001063 0.002687 -0.000425 4 C 0.000880 -0.001618 0.000595 -0.001138 0.000148 5 H 0.009445 -0.000388 -0.000483 0.000190 0.000120 6 H 0.000156 -0.000019 0.000016 0.000023 -0.000002 7 H -0.000388 0.009445 -0.000483 0.000190 0.000120 8 H -0.000019 0.000156 0.000016 0.000023 -0.000002 9 C 0.227082 -0.032058 -0.057810 0.001997 0.002845 10 H -0.042474 0.002699 0.005703 -0.000609 0.000245 11 C -0.032058 0.227082 -0.057810 0.001997 0.002845 12 H 0.002699 -0.042474 0.005703 -0.000609 0.000245 13 H -0.000074 0.000841 -0.000360 0.000073 -0.000002 14 H 0.000841 -0.000074 -0.000360 0.000073 -0.000002 15 C 0.000846 0.002474 -0.000127 -0.000111 0.000015 16 H 0.000003 -0.000051 0.000001 0.000000 0.000000 17 C 0.002474 0.000846 -0.000127 -0.000111 0.000015 18 H -0.000051 0.000003 0.000001 0.000000 0.000000 19 O 8.257495 -0.048516 0.264174 -0.053449 -0.033559 20 O -0.048516 8.257495 0.264174 -0.053449 -0.033559 21 C 0.264174 0.264174 4.642230 0.352766 0.373259 22 H -0.053449 -0.053449 0.352766 0.701698 -0.073357 23 H -0.033559 -0.033559 0.373259 -0.073357 0.617477 Mulliken charges: 1 1 C -0.280873 2 C -0.148827 3 C -0.148827 4 C -0.280873 5 H 0.150684 6 H 0.141613 7 H 0.150685 8 H 0.141613 9 C 0.126663 10 H 0.141237 11 C 0.126663 12 H 0.141237 13 H 0.129788 14 H 0.129788 15 C -0.118183 16 H 0.130726 17 C -0.118183 18 H 0.130726 19 O -0.507642 20 O -0.507642 21 C 0.206204 22 H 0.119568 23 H 0.143852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011425 2 C -0.019039 3 C -0.019039 4 C 0.011425 9 C 0.267900 11 C 0.267900 15 C 0.012544 17 C 0.012544 19 O -0.507642 20 O -0.507642 21 C 0.469624 Electronic spatial extent (au): = 1323.8252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3958 Y= 0.0000 Z= 0.1099 Tot= 1.4001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4639 YY= -66.6796 ZZ= -63.4999 XY= 0.0000 XZ= -2.2550 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4172 YY= -1.7985 ZZ= 1.3812 XY= 0.0000 XZ= -2.2550 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0408 YYY= 0.0001 ZZZ= -2.8504 XYY= 8.7983 XXY= 0.0000 XXZ= 1.6092 XZZ= -5.9689 YZZ= 0.0000 YYZ= -2.2175 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5535 YYYY= -446.1481 ZZZZ= -383.2984 XXXY= 0.0003 XXXZ= -18.3540 YYYX= 0.0002 YYYZ= -0.0008 ZZZX= 7.7656 ZZZY= -0.0005 XXYY= -234.1462 XXZZ= -209.5854 YYZZ= -135.8058 XXYZ= -0.0005 YYXZ= -4.0914 ZZXY= -0.0003 N-N= 6.768585995493D+02 E-N=-2.518910077697D+03 KE= 4.960162152105D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151829 29.025957 2 O -19.151825 29.025938 3 O -10.276254 15.888564 4 O -10.237960 15.886704 5 O -10.237776 15.895168 6 O -10.192150 15.895090 7 O -10.192121 15.885741 8 O -10.185306 15.874785 9 O -10.184463 15.888908 10 O -10.182586 15.882782 11 O -10.182403 15.889135 12 O -1.082132 2.272838 13 O -0.991841 2.735941 14 O -0.862666 1.369791 15 O -0.752346 1.585627 16 O -0.749548 1.504805 17 O -0.741194 1.508594 18 O -0.641594 1.710474 19 O -0.618458 1.580724 20 O -0.592224 1.505171 21 O -0.587806 1.481230 22 O -0.527933 1.019398 23 O -0.509598 1.090672 24 O -0.497700 1.537146 25 O -0.485252 1.473052 26 O -0.448389 1.148184 27 O -0.437913 1.530806 28 O -0.433262 1.390461 29 O -0.405311 1.380512 30 O -0.405038 1.341374 31 O -0.394995 1.177385 32 O -0.386047 1.201131 33 O -0.376000 1.489609 34 O -0.351928 1.595757 35 O -0.336016 2.230424 36 O -0.323663 1.653946 37 O -0.307100 1.458525 38 O -0.299952 1.564484 39 O -0.262176 2.082152 40 O -0.261292 1.598786 41 O -0.237747 1.750335 42 V 0.012008 1.420225 43 V 0.081310 0.928777 44 V 0.101540 1.056748 45 V 0.109078 0.991203 46 V 0.130877 1.875669 47 V 0.135906 1.154627 48 V 0.140673 1.546874 49 V 0.144975 1.065195 50 V 0.154720 1.195134 51 V 0.171899 1.351197 52 V 0.173288 1.565154 53 V 0.176120 1.276394 54 V 0.201999 1.726786 55 V 0.205302 1.205648 56 V 0.210632 1.599715 57 V 0.220307 1.668993 58 V 0.223724 1.688929 59 V 0.227613 1.186295 60 V 0.239929 1.565451 61 V 0.246784 1.894430 62 V 0.255218 1.660411 63 V 0.280577 1.671702 64 V 0.317040 2.496992 65 V 0.345302 1.894000 66 V 0.398483 2.188141 67 V 0.422341 2.113828 68 V 0.487697 1.682889 69 V 0.500264 1.875796 70 V 0.516285 1.797157 71 V 0.538524 1.936416 72 V 0.552022 2.649127 73 V 0.555041 2.022507 74 V 0.564240 2.299987 75 V 0.595792 2.315575 76 V 0.595953 2.436472 77 V 0.611262 2.341824 78 V 0.622479 2.206879 79 V 0.635273 2.521348 80 V 0.640676 2.283000 81 V 0.667121 2.359507 82 V 0.675208 2.460526 83 V 0.678695 2.701856 84 V 0.710881 2.371398 85 V 0.711467 2.257947 86 V 0.768260 2.208710 87 V 0.784745 2.153199 88 V 0.807883 2.692938 89 V 0.810995 2.247790 90 V 0.825107 2.396213 91 V 0.831584 2.609498 92 V 0.845338 2.782115 93 V 0.848310 2.795076 94 V 0.852606 2.491967 95 V 0.864628 2.688678 96 V 0.867559 2.607216 97 V 0.880251 2.586438 98 V 0.899080 2.533459 99 V 0.916058 2.689715 100 V 0.920762 2.403146 101 V 0.933931 2.519894 102 V 0.940954 2.863407 103 V 0.948596 2.797741 104 V 0.963703 2.539127 105 V 1.026982 2.599251 106 V 1.031936 2.801871 107 V 1.087874 2.312712 108 V 1.106434 2.873548 109 V 1.112296 3.113330 110 V 1.160226 2.385572 111 V 1.174672 2.557880 112 V 1.198166 2.562696 113 V 1.213593 2.288306 114 V 1.256122 2.482588 115 V 1.304589 2.609364 116 V 1.330233 2.550840 117 V 1.373256 2.938235 118 V 1.392164 2.867610 119 V 1.484993 2.626370 120 V 1.488994 2.678719 121 V 1.532362 2.725493 122 V 1.583413 2.743381 123 V 1.609040 2.758820 124 V 1.626386 2.899284 125 V 1.638803 2.834901 126 V 1.671329 2.897770 127 V 1.699182 2.985461 128 V 1.712272 3.008983 129 V 1.743379 2.989008 130 V 1.766073 3.037638 131 V 1.771459 3.107445 132 V 1.781118 3.047536 133 V 1.835612 3.348972 134 V 1.837202 3.057156 135 V 1.871270 3.325391 136 V 1.905876 3.274362 137 V 1.925562 3.387039 138 V 1.932715 3.290201 139 V 1.997056 3.529513 140 V 2.011153 3.872243 141 V 2.014876 3.693113 142 V 2.021906 3.390653 143 V 2.051443 3.636972 144 V 2.056867 3.503448 145 V 2.072723 3.515898 146 V 2.096658 3.527766 147 V 2.125064 3.542823 148 V 2.129715 3.630369 149 V 2.187481 3.452445 150 V 2.210580 3.741725 151 V 2.215980 3.873252 152 V 2.244202 3.803792 153 V 2.262997 3.676688 154 V 2.310534 3.759693 155 V 2.366502 3.767585 156 V 2.373300 3.814722 157 V 2.391350 3.785812 158 V 2.412168 3.733287 159 V 2.441090 4.009516 160 V 2.462937 3.894529 161 V 2.468469 3.930356 162 V 2.488375 3.944608 163 V 2.544701 3.988234 164 V 2.572747 4.036417 165 V 2.623703 4.312878 166 V 2.669970 4.162803 167 V 2.676364 4.199993 168 V 2.695415 4.183481 169 V 2.706753 4.236091 170 V 2.727034 4.238512 171 V 2.777234 4.474777 172 V 2.821240 4.339849 173 V 2.825618 4.374096 174 V 2.868974 4.648286 175 V 2.898735 4.626190 176 V 2.926932 4.663913 177 V 2.990701 4.591280 178 V 3.155639 5.126299 179 V 4.018419 10.853209 180 V 4.174543 10.154151 181 V 4.214149 10.609956 182 V 4.268123 10.215541 183 V 4.274205 10.388290 184 V 4.414670 10.638433 185 V 4.428048 10.558912 186 V 4.560216 10.555407 187 V 4.564633 10.636651 188 V 4.712789 11.132625 189 V 5.031494 12.107915 Total kinetic energy from orbitals= 4.960162152105D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d)|C9H12O2|APS315|01- Mar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,0.7019393676,-0 .7772274181,1.4334574485|C,0.7972368282,-1.2956673456,-0.0285791134|C, 0.7972287609,1.2956746589,-0.028528755|C,0.7019345606,0.777176968,1.43 34876989|H,-0.2068184748,-1.1769983031,1.8949591112|H,1.5489248822,-1. 1685177966,2.005763786|H,-0.2068256768,1.1769242809,1.8950049685|H,1.5 489178371,1.1684502137,2.0058090459|C,-0.4288064863,-0.7773884146,-0.8 252110343|H,-0.4029586196,-1.1855408344,-1.8402264986|C,-0.4288115666, 0.7774192489,-0.8251802006|H,-0.4029682542,1.1856120834,-1.8401795466| H,0.8214181591,2.3892186281,-0.0509535968|H,0.821432808,-2.3892102968, -0.051046753|C,2.018049929,0.6697841589,-0.6701171157|H,2.8230026637,1 .2759495756,-1.0774902739|C,2.0180540985,-0.6697443789,-0.670143093|H, 2.8230105791,-1.2758889707,-1.0775398452|O,-1.6860995957,-1.1450095216 ,-0.256617491|O,-1.6861062631,1.1450095805,-0.2565695341|C,-2.28986545 75,-0.0000134647,0.3088322812|H,-2.1666740275,-0.0000358674,1.40446337 41|H,-3.3585880519,-0.0000117847,0.0622711368||Version=EM64W-G09RevD.0 1|State=1-A|HF=-500.5848803|RMSD=3.141e-009|RMSF=1.498e-005|Dipole=0.5 491327,0.0000008,0.0432403|Quadrupole=0.3102084,-1.3371113,1.0269028,0 .000038,-1.6765377,-0.0000574|PG=C01 [X(C9H12O2)]||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 12 minutes 8.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 12:26:57 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo Product\ExoProd(2)_aps315.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7019393676,-0.7772274181,1.4334574485 C,0,0.7972368282,-1.2956673456,-0.0285791134 C,0,0.7972287609,1.2956746589,-0.028528755 C,0,0.7019345606,0.777176968,1.4334876989 H,0,-0.2068184748,-1.1769983031,1.8949591112 H,0,1.5489248822,-1.1685177966,2.005763786 H,0,-0.2068256768,1.1769242809,1.8950049685 H,0,1.5489178371,1.1684502137,2.0058090459 C,0,-0.4288064863,-0.7773884146,-0.8252110343 H,0,-0.4029586196,-1.1855408344,-1.8402264986 C,0,-0.4288115666,0.7774192489,-0.8251802006 H,0,-0.4029682542,1.1856120834,-1.8401795466 H,0,0.8214181591,2.3892186281,-0.0509535968 H,0,0.821432808,-2.3892102968,-0.051046753 C,0,2.018049929,0.6697841589,-0.6701171157 H,0,2.8230026637,1.2759495756,-1.0774902739 C,0,2.0180540985,-0.6697443789,-0.670143093 H,0,2.8230105791,-1.2758889707,-1.0775398452 O,0,-1.6860995957,-1.1450095216,-0.256617491 O,0,-1.6861062631,1.1450095805,-0.2565695341 C,0,-2.2898654575,-0.0000134647,0.3088322812 H,0,-2.1666740275,-0.0000358674,1.4044633741 H,0,-3.3585880519,-0.0000117847,0.0622711368 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5542 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5544 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5513 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.094 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5542 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5513 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.094 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5145 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0948 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0943 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.5548 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.428 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0943 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.428 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0869 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3395 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0869 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4125 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4125 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1025 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.4875 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.004 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.9763 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.4159 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.9457 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.94 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.8556 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.7386 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 108.063 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 109.9306 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 106.3477 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 112.741 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 108.8556 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.7386 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 108.063 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 109.9307 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 106.3477 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 112.741 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.4875 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.4159 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.9457 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.004 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 108.9763 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.94 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.4538 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.5174 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 113.9148 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 111.9005 calculate D2E/DX2 analytically ! ! A29 A(10,9,19) 107.1034 calculate D2E/DX2 analytically ! ! A30 A(11,9,19) 104.9173 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 109.5174 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 109.4538 calculate D2E/DX2 analytically ! ! A33 A(3,11,20) 113.9148 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 111.9005 calculate D2E/DX2 analytically ! ! A35 A(9,11,20) 104.9173 calculate D2E/DX2 analytically ! ! A36 A(12,11,20) 107.1035 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 121.6871 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 114.4104 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 123.8965 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 114.4104 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 121.6871 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 123.8965 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 109.0896 calculate D2E/DX2 analytically ! ! A44 A(11,20,21) 109.0896 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3093 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4888 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0567 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4887 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0567 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.4065 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -60.3076 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.7298 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 54.794 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 61.8011 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -59.1616 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 176.9026 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 178.18 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 57.2173 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -66.7185 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.6529 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.3179 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.6528 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 119.0293 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.3179 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -119.0292 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -176.6564 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 60.3262 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,19) -56.8 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) -55.1995 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -178.2169 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,19) 64.6569 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 67.1361 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -55.8813 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,19) -173.0075 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -57.7677 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 121.3745 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 58.9711 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -121.8867 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 179.5108 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) -1.347 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 60.3076 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -61.8011 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -178.18 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -178.7297 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 59.1616 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -57.2173 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -54.794 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -176.9026 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 66.7185 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -60.3262 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 176.6563 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,20) 56.7999 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 178.2169 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) 55.1994 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,20) -64.6569 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 55.8812 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -67.1362 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,20) 173.0074 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -121.3745 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 57.7677 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 121.8867 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -58.9711 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) 1.347 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -179.5108 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 121.5559 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,20) -122.6509 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) -121.5558 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) 0.0001 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,20) 115.7933 calculate D2E/DX2 analytically ! ! D64 D(19,9,11,3) 122.6511 calculate D2E/DX2 analytically ! ! D65 D(19,9,11,12) -115.793 calculate D2E/DX2 analytically ! ! D66 D(19,9,11,20) 0.0001 calculate D2E/DX2 analytically ! ! D67 D(2,9,19,21) 108.2469 calculate D2E/DX2 analytically ! ! D68 D(10,9,19,21) -130.5795 calculate D2E/DX2 analytically ! ! D69 D(11,9,19,21) -11.512 calculate D2E/DX2 analytically ! ! D70 D(3,11,20,21) -108.247 calculate D2E/DX2 analytically ! ! D71 D(9,11,20,21) 11.5119 calculate D2E/DX2 analytically ! ! D72 D(12,11,20,21) 130.5793 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) 0.0 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) -179.1206 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) 179.1206 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 19.2272 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -101.9194 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 137.7924 calculate D2E/DX2 analytically ! ! D80 D(11,20,21,19) -19.2271 calculate D2E/DX2 analytically ! ! D81 D(11,20,21,22) 101.9195 calculate D2E/DX2 analytically ! ! D82 D(11,20,21,23) -137.7923 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701939 -0.777227 1.433457 2 6 0 0.797237 -1.295667 -0.028579 3 6 0 0.797229 1.295675 -0.028529 4 6 0 0.701935 0.777177 1.433488 5 1 0 -0.206818 -1.176998 1.894959 6 1 0 1.548925 -1.168518 2.005764 7 1 0 -0.206826 1.176924 1.895005 8 1 0 1.548918 1.168450 2.005809 9 6 0 -0.428806 -0.777388 -0.825211 10 1 0 -0.402959 -1.185541 -1.840226 11 6 0 -0.428812 0.777419 -0.825180 12 1 0 -0.402968 1.185612 -1.840180 13 1 0 0.821418 2.389219 -0.050954 14 1 0 0.821433 -2.389210 -0.051047 15 6 0 2.018050 0.669784 -0.670117 16 1 0 2.823003 1.275950 -1.077490 17 6 0 2.018054 -0.669744 -0.670143 18 1 0 2.823011 -1.275889 -1.077540 19 8 0 -1.686100 -1.145010 -0.256617 20 8 0 -1.686106 1.145010 -0.256570 21 6 0 -2.289865 -0.000013 0.308832 22 1 0 -2.166674 -0.000036 1.404463 23 1 0 -3.358588 -0.000012 0.062271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554160 0.000000 3 C 2.538387 2.591342 0.000000 4 C 1.554404 2.538386 1.554160 0.000000 5 H 1.094825 2.173064 3.289685 2.203994 0.000000 6 H 1.094544 2.172499 3.282627 2.197867 1.759257 7 H 2.203994 3.289685 2.173064 1.094825 2.353923 8 H 2.197867 3.282626 2.172499 1.094544 2.931898 9 C 2.525900 1.551263 2.536820 2.965968 2.758313 10 H 3.479156 2.175928 3.298352 3.973695 3.740342 11 C 2.965968 2.536820 1.551263 2.525899 3.356812 12 H 3.973696 3.298354 2.175929 3.479156 4.423987 13 H 3.499162 3.685033 1.094041 2.194657 4.190674 14 H 2.194657 1.094041 3.685033 3.499161 2.512707 15 C 2.872458 2.401032 1.514523 2.483716 3.865263 16 H 3.875475 3.437609 2.281331 3.324562 4.902267 17 C 2.483716 1.514523 2.401032 2.872458 3.433237 18 H 3.324562 2.281331 3.437609 3.875474 4.245632 19 O 2.948618 2.498331 3.489396 3.500566 2.611241 20 O 3.500564 3.489395 2.498331 2.948615 3.494151 21 C 3.289337 3.364932 3.364933 3.289338 2.870571 22 H 2.972173 3.537943 3.537945 2.972174 2.338132 23 H 4.355697 4.354062 4.354063 4.355698 3.831148 6 7 8 9 10 6 H 0.000000 7 H 2.931898 0.000000 8 H 2.336968 1.759257 0.000000 9 C 3.475460 3.356812 3.963881 0.000000 10 H 4.312978 4.423987 4.913561 1.094309 0.000000 11 C 3.963881 2.758313 3.475460 1.554808 2.210023 12 H 4.913562 3.740341 4.312978 2.210023 2.371153 13 H 4.173349 2.512707 2.499961 3.491409 4.180849 14 H 2.499961 4.190674 4.173349 2.181834 2.479742 15 C 3.280209 3.433237 2.762125 2.847011 3.266905 16 H 4.135837 4.245632 3.337901 3.854102 4.128865 17 C 2.762125 3.865263 3.280209 2.454131 2.737963 18 H 3.337901 4.902267 4.135837 3.299468 3.316132 19 O 3.947696 3.494153 4.575588 1.428016 2.038605 20 O 4.575586 2.611238 3.947694 2.366383 3.096111 21 C 4.356752 2.870572 4.356753 2.313851 3.095860 22 H 3.941140 2.338134 3.941142 2.931878 3.878676 23 H 5.406131 3.831148 5.406131 3.158411 3.709545 11 12 13 14 15 11 C 0.000000 12 H 1.094309 0.000000 13 H 2.181834 2.479742 0.000000 14 H 3.491409 4.180850 4.778429 0.000000 15 C 2.454131 2.737965 2.184433 3.342542 0.000000 16 H 3.299468 3.316134 2.509878 4.300380 1.086894 17 C 2.847011 3.266907 3.342542 2.184433 1.339529 18 H 3.854103 4.128867 4.300380 2.509878 2.144668 19 O 2.366383 3.096109 4.338284 2.806780 4.145501 20 O 1.428016 2.038606 2.806780 4.338283 3.757344 21 C 2.313851 3.095859 3.939284 3.939283 4.468233 22 H 2.931879 3.878676 4.093345 4.093342 4.718523 23 H 3.158411 3.709543 4.815983 4.815982 5.467472 16 17 18 19 20 16 H 0.000000 17 C 2.144668 0.000000 18 H 2.551839 1.086894 0.000000 19 O 5.183327 3.757344 4.585097 0.000000 20 O 4.585098 4.145501 5.183327 2.290019 0.000000 21 C 5.448981 4.468233 5.448980 1.412545 1.412545 22 H 5.717089 4.718522 5.717088 2.073911 2.073911 23 H 6.413985 5.467472 6.413984 2.051811 2.051811 21 22 23 21 C 0.000000 22 H 1.102535 0.000000 23 H 1.096796 1.795032 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702108 -0.777230 1.433537 2 6 0 0.797403 -1.295670 -0.028499 3 6 0 0.797404 1.295672 -0.028449 4 6 0 0.702108 0.777174 1.433568 5 1 0 -0.206652 -1.176998 1.895039 6 1 0 1.549092 -1.168523 2.005844 7 1 0 -0.206651 1.176925 1.895085 8 1 0 1.549093 1.168445 2.005889 9 6 0 -0.428638 -0.777387 -0.825131 10 1 0 -0.402792 -1.185540 -1.840147 11 6 0 -0.428638 0.777420 -0.825100 12 1 0 -0.402793 1.185613 -1.840100 13 1 0 0.821597 2.389215 -0.050874 14 1 0 0.821596 -2.389214 -0.050967 15 6 0 2.018223 0.669777 -0.670037 16 1 0 2.823178 1.275940 -1.077410 17 6 0 2.018223 -0.669752 -0.670063 18 1 0 2.823177 -1.275899 -1.077460 19 8 0 -1.685933 -1.145004 -0.256538 20 8 0 -1.685931 1.145015 -0.256490 21 6 0 -2.289695 -0.000006 0.308912 22 1 0 -2.166503 -0.000029 1.404543 23 1 0 -3.358417 -0.000001 0.062351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112038 1.1809813 1.0822388 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.326791111561 -1.468752285901 2.708993008246 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.326791111561 -1.468752285901 2.708993008246 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.326791111561 -1.468752285901 2.708993008246 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.326791111561 -1.468752285901 2.708993008246 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.506873886490 -2.448462376871 -0.053855690151 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 1.506873886490 -2.448462376871 -0.053855690151 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 1.506873886490 -2.448462376871 -0.053855690151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.506873886490 -2.448462376871 -0.053855690151 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506875269434 2.448464328450 -0.053760526477 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 1.506875269434 2.448464328450 -0.053760526477 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 1.506875269434 2.448464328450 -0.053760526477 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506875269434 2.448464328450 -0.053760526477 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.326792001664 1.468646303559 2.709050173189 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.326792001664 1.468646303559 2.709050173189 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.326792001664 1.468646303559 2.709050173189 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.326792001664 1.468646303559 2.709050173189 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.390514896920 -2.224203943214 3.581104760519 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.390514896920 -2.224203943214 3.581104760519 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 2.927359261704 -2.208189374612 3.790495250121 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 2.927359261704 -2.208189374612 3.790495250121 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.390513402290 2.224065078560 3.581191418345 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.390513402290 2.224065078560 3.581191418345 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.927360944001 2.208040146270 3.790580778922 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.927360944001 2.208040146270 3.790580778922 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -0.810008879383 -1.469049269597 -1.559271849255 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 C9 Shell 26 SP 3 bf 70 - 73 -0.810008879383 -1.469049269597 -1.559271849255 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 C9 Shell 27 SP 1 bf 74 - 77 -0.810008879383 -1.469049269597 -1.559271849255 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -0.810008879383 -1.469049269597 -1.559271849255 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.761166109032 -2.240345729331 -3.477373097421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.761166109032 -2.240345729331 -3.477373097421 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -0.810008503015 1.469111403736 -1.559213582111 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 32 SP 3 bf 87 - 90 -0.810008503015 1.469111403736 -1.559213582111 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 33 SP 1 bf 91 - 94 -0.810008503015 1.469111403736 -1.559213582111 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -0.810008503015 1.469111403736 -1.559213582111 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.761169100896 2.240483904467 -3.477284371057 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.761169100896 2.240483904467 -3.477284371057 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.552593624158 4.514962789235 -0.096137335976 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.552593624158 4.514962789235 -0.096137335976 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.552590644939 -4.514959224278 -0.096313375696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.552590644939 -4.514959224278 -0.096313375696 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 3.813888918187 1.265694860496 -1.266186818201 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 3.813888918187 1.265694860496 -1.266186818201 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 3.813888918187 1.265694860496 -1.266186818201 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 3.813888918187 1.265694860496 -1.266186818201 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 5.335033026138 2.411176324179 -2.036010521213 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 5.335033026138 2.411176324179 -2.036010521213 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.813888202071 -1.265647223056 -1.266235908203 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 C17 Shell 48 SP 3 bf 125 - 128 3.813888202071 -1.265647223056 -1.266235908203 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 C17 Shell 49 SP 1 bf 129 - 132 3.813888202071 -1.265647223056 -1.266235908203 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.813888202071 -1.265647223056 -1.266235908203 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.335031609732 -2.411099663674 -2.036104197240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.335031609732 -2.411099663674 -2.036104197240 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.185950883822 -2.163744414797 -0.484785771433 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.185950883822 -2.163744414797 -0.484785771433 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.185950883822 -2.163744414797 -0.484785771433 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.185950883822 -2.163744414797 -0.484785771433 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.185948788961 2.163764527187 -0.484695146107 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 O20 Shell 58 SP 3 bf 157 - 160 -3.185948788961 2.163764527187 -0.484695146107 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 O20 Shell 59 SP 1 bf 161 - 164 -3.185948788961 2.163764527187 -0.484695146107 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.185948788961 2.163764527187 -0.484695146107 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.326895663787 -0.000011569809 0.583759439788 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 C21 Shell 62 SP 3 bf 172 - 175 -4.326895663787 -0.000011569809 0.583759439788 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 C21 Shell 63 SP 1 bf 176 - 179 -4.326895663787 -0.000011569809 0.583759439788 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.326895663787 -0.000011569809 0.583759439788 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.094097599374 -0.000054695305 2.654202148124 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 -4.094097599374 -0.000054695305 2.654202148124 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.346488679237 -0.000001537463 0.117826401943 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 -6.346488679237 -0.000001537463 0.117826401943 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8585995493 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo Product\ExoProd(2)_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880318 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.96D+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= 1.31D+01 8.22D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.51D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-13 5.56D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 87.53 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 -- -19.15183 -19.15182 -10.27625 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18531 -10.18446 -10.18259 Alpha occ. eigenvalues -- -10.18240 -1.08213 -0.99184 -0.86267 -0.75235 Alpha occ. eigenvalues -- -0.74955 -0.74119 -0.64159 -0.61846 -0.59222 Alpha occ. eigenvalues -- -0.58781 -0.52793 -0.50960 -0.49770 -0.48525 Alpha occ. eigenvalues -- -0.44839 -0.43791 -0.43326 -0.40531 -0.40504 Alpha occ. eigenvalues -- -0.39500 -0.38605 -0.37600 -0.35193 -0.33602 Alpha occ. eigenvalues -- -0.32366 -0.30710 -0.29995 -0.26218 -0.26129 Alpha occ. eigenvalues -- -0.23775 Alpha virt. eigenvalues -- 0.01201 0.08131 0.10154 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13591 0.14067 0.14498 0.15472 0.17190 Alpha virt. eigenvalues -- 0.17329 0.17612 0.20200 0.20530 0.21063 Alpha virt. eigenvalues -- 0.22031 0.22372 0.22761 0.23993 0.24678 Alpha virt. eigenvalues -- 0.25522 0.28058 0.31704 0.34530 0.39848 Alpha virt. eigenvalues -- 0.42234 0.48770 0.50026 0.51628 0.53852 Alpha virt. eigenvalues -- 0.55202 0.55504 0.56424 0.59579 0.59595 Alpha virt. eigenvalues -- 0.61126 0.62248 0.63527 0.64068 0.66712 Alpha virt. eigenvalues -- 0.67521 0.67870 0.71088 0.71147 0.76826 Alpha virt. eigenvalues -- 0.78475 0.80788 0.81100 0.82511 0.83158 Alpha virt. eigenvalues -- 0.84534 0.84831 0.85261 0.86463 0.86756 Alpha virt. eigenvalues -- 0.88025 0.89908 0.91606 0.92076 0.93393 Alpha virt. eigenvalues -- 0.94095 0.94860 0.96370 1.02698 1.03194 Alpha virt. eigenvalues -- 1.08787 1.10643 1.11230 1.16023 1.17467 Alpha virt. eigenvalues -- 1.19817 1.21359 1.25612 1.30459 1.33023 Alpha virt. eigenvalues -- 1.37326 1.39216 1.48499 1.48899 1.53236 Alpha virt. eigenvalues -- 1.58341 1.60904 1.62639 1.63880 1.67133 Alpha virt. eigenvalues -- 1.69918 1.71227 1.74338 1.76607 1.77146 Alpha virt. eigenvalues -- 1.78112 1.83561 1.83720 1.87127 1.90588 Alpha virt. eigenvalues -- 1.92556 1.93271 1.99706 2.01115 2.01488 Alpha virt. eigenvalues -- 2.02191 2.05144 2.05687 2.07272 2.09666 Alpha virt. eigenvalues -- 2.12506 2.12972 2.18748 2.21058 2.21598 Alpha virt. eigenvalues -- 2.24420 2.26300 2.31053 2.36650 2.37330 Alpha virt. eigenvalues -- 2.39135 2.41217 2.44109 2.46294 2.46847 Alpha virt. eigenvalues -- 2.48837 2.54470 2.57275 2.62370 2.66997 Alpha virt. eigenvalues -- 2.67636 2.69542 2.70675 2.72703 2.77723 Alpha virt. eigenvalues -- 2.82124 2.82562 2.86897 2.89874 2.92693 Alpha virt. eigenvalues -- 2.99070 3.15564 4.01842 4.17454 4.21415 Alpha virt. eigenvalues -- 4.26812 4.27420 4.41467 4.42805 4.56022 Alpha virt. eigenvalues -- 4.56463 4.71279 5.03149 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15182 -10.27625 -10.23796 -10.23778 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00010 -0.00017 2 2S 0.00001 -0.00007 -0.00012 -0.00020 -0.00046 3 2PX -0.00005 -0.00001 0.00010 0.00012 0.00015 4 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 5 2PZ -0.00003 -0.00002 0.00000 0.00015 0.00026 6 3S -0.00012 0.00038 0.00102 0.00002 0.00081 7 3PX 0.00018 -0.00008 -0.00031 -0.00055 -0.00164 8 3PY -0.00008 -0.00003 -0.00011 0.00016 0.00106 9 3PZ 0.00022 -0.00005 -0.00051 -0.00019 -0.00037 10 4XX 0.00003 -0.00002 -0.00008 -0.00006 -0.00011 11 4YY 0.00001 -0.00002 -0.00006 -0.00010 -0.00014 12 4ZZ 0.00001 -0.00002 0.00000 -0.00006 -0.00016 13 4XY 0.00001 0.00000 0.00004 -0.00002 -0.00008 14 4XZ 0.00003 0.00002 -0.00002 0.00005 0.00005 15 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S 0.00001 0.00004 0.00020 -0.00023 -0.00056 18 2PX -0.00003 -0.00005 0.00000 0.00008 -0.00023 19 2PY 0.00001 0.00000 0.00004 -0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 -0.00025 21 3S 0.00048 0.00012 -0.00126 0.00329 0.00681 22 3PX 0.00015 0.00026 0.00031 -0.00184 -0.00257 23 3PY 0.00019 0.00002 -0.00080 0.00067 0.00225 24 3PZ 0.00003 -0.00026 -0.00064 -0.00045 -0.00021 25 4XX 0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY 0.00002 0.00002 0.00003 -0.00012 -0.00023 27 4ZZ 0.00001 0.00002 0.00004 -0.00023 -0.00025 28 4XY 0.00002 0.00003 0.00003 -0.00002 -0.00006 29 4XZ -0.00002 0.00000 0.00004 -0.00006 -0.00006 30 4YZ 0.00001 0.00000 -0.00002 0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 32 2S -0.00001 0.00004 0.00020 -0.00023 0.00056 33 2PX 0.00003 -0.00005 0.00000 0.00008 0.00023 34 2PY 0.00001 0.00000 -0.00004 0.00006 -0.00005 35 2PZ -0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S -0.00048 0.00012 -0.00126 0.00329 -0.00681 37 3PX -0.00015 0.00026 0.00031 -0.00184 0.00257 38 3PY 0.00019 -0.00002 0.00080 -0.00067 0.00225 39 3PZ -0.00003 -0.00026 -0.00064 -0.00045 0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 0.00023 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 0.00025 43 4XY 0.00002 -0.00003 -0.00003 0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 0.00006 45 4YZ 0.00001 0.00000 0.00002 -0.00003 0.00001 46 4 C 1S -0.00001 -0.00001 -0.00005 -0.00010 0.00017 47 2S 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0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00182 0.03180 0.00213 0.00000 0.09701 187 2S -0.00088 0.01388 0.00200 0.00000 0.06190 188 23 H 1S -0.00189 0.03363 0.09487 0.00000 0.00671 189 2S -0.00129 0.01888 0.05551 0.00000 0.00524 176 177 178 179 180 176 3S 0.22658 177 3PX 0.00000 0.06348 178 3PY 0.00000 0.00000 0.02924 179 3PZ 0.00000 0.00000 0.00000 0.05830 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00171 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04257 0.00081 0.00000 0.04062 -0.00135 187 2S 0.02631 0.00098 0.00000 0.02665 -0.00570 188 23 H 1S 0.03844 0.04909 0.00000 0.00082 0.00860 189 2S 0.02308 0.04172 0.00000 0.00048 0.00866 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00264 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00152 0.00954 0.00000 0.00018 0.00000 187 2S -0.00374 0.01139 0.00000 0.00000 0.00000 188 23 H 1S -0.00138 -0.00150 0.00000 0.00098 0.00000 189 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 186 187 188 189 186 22 H 1S 0.22507 187 2S 0.12846 0.21971 188 23 H 1S -0.00074 -0.01326 0.22417 189 2S -0.01173 -0.04762 0.11531 0.16269 Gross orbital populations: 1 1 1 C 1S 1.99223 2 2S 0.68035 3 2PX 0.72682 4 2PY 0.68426 5 2PZ 0.68602 6 3S 0.59554 7 3PX 0.33937 8 3PY 0.27157 9 3PZ 0.27922 10 4XX 0.00594 11 4YY -0.00231 12 4ZZ -0.00199 13 4XY 0.00707 14 4XZ 0.00963 15 4YZ 0.00715 16 2 C 1S 1.99295 17 2S 0.68123 18 2PX 0.68963 19 2PY 0.72282 20 2PZ 0.68569 21 3S 0.59378 22 3PX 0.22734 23 3PY 0.29305 24 3PZ 0.23823 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00443 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00588 31 3 C 1S 1.99295 32 2S 0.68123 33 2PX 0.68963 34 2PY 0.72282 35 2PZ 0.68569 36 3S 0.59378 37 3PX 0.22734 38 3PY 0.29305 39 3PZ 0.23823 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00443 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00588 46 4 C 1S 1.99223 47 2S 0.68035 48 2PX 0.72682 49 2PY 0.68426 50 2PZ 0.68602 51 3S 0.59554 52 3PX 0.33937 53 3PY 0.27157 54 3PZ 0.27922 55 4XX 0.00594 56 4YY -0.00231 57 4ZZ -0.00199 58 4XY 0.00707 59 4XZ 0.00963 60 4YZ 0.00715 61 5 H 1S 0.53029 62 2S 0.31903 63 6 H 1S 0.53166 64 2S 0.32673 65 7 H 1S 0.53029 66 2S 0.31903 67 8 H 1S 0.53166 68 2S 0.32673 69 9 C 1S 1.99264 70 2S 0.69814 71 2PX 0.60441 72 2PY 0.70700 73 2PZ 0.71234 74 3S 0.48231 75 3PX 0.13470 76 3PY 0.23688 77 3PZ 0.25908 78 4XX 0.00561 79 4YY -0.00071 80 4ZZ 0.00763 81 4XY 0.01050 82 4XZ 0.01486 83 4YZ 0.00796 84 10 H 1S 0.53955 85 2S 0.31922 86 11 C 1S 1.99264 87 2S 0.69814 88 2PX 0.60441 89 2PY 0.70700 90 2PZ 0.71233 91 3S 0.48231 92 3PX 0.13470 93 3PY 0.23688 94 3PZ 0.25908 95 4XX 0.00561 96 4YY -0.00071 97 4ZZ 0.00762 98 4XY 0.01050 99 4XZ 0.01486 100 4YZ 0.00796 101 12 H 1S 0.53955 102 2S 0.31922 103 13 H 1S 0.53499 104 2S 0.33522 105 14 H 1S 0.53499 106 2S 0.33522 107 15 C 1S 1.99207 108 2S 0.70481 109 2PX 0.68834 110 2PY 0.76739 111 2PZ 0.60149 112 3S 0.52875 113 3PX 0.24983 114 3PY 0.19742 115 3PZ 0.37916 116 4XX 0.00054 117 4YY 0.00283 118 4ZZ -0.01855 119 4XY 0.01249 120 4XZ 0.00419 121 4YZ 0.00742 122 16 H 1S 0.53035 123 2S 0.33892 124 17 C 1S 1.99207 125 2S 0.70481 126 2PX 0.68834 127 2PY 0.76739 128 2PZ 0.60149 129 3S 0.52875 130 3PX 0.24983 131 3PY 0.19742 132 3PZ 0.37916 133 4XX 0.00054 134 4YY 0.00283 135 4ZZ -0.01855 136 4XY 0.01249 137 4XZ 0.00419 138 4YZ 0.00742 139 18 H 1S 0.53035 140 2S 0.33892 141 19 O 1S 1.99233 142 2S 0.89298 143 2PX 0.89256 144 2PY 0.95956 145 2PZ 1.06550 146 3S 1.02004 147 3PX 0.48942 148 3PY 0.56357 149 3PZ 0.62266 150 4XX 0.00514 151 4YY -0.00268 152 4ZZ -0.00985 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89298 158 2PX 0.89256 159 2PY 0.95955 160 2PZ 1.06550 161 3S 1.02004 162 3PX 0.48942 163 3PY 0.56356 164 3PZ 0.62266 165 4XX 0.00514 166 4YY -0.00267 167 4ZZ -0.00985 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70808 173 2PX 0.72366 174 2PY 0.54079 175 2PZ 0.72436 176 3S 0.44541 177 3PX 0.23851 178 3PY 0.10393 179 3PZ 0.23890 180 4XX 0.01353 181 4YY 0.00484 182 4ZZ 0.01366 183 4XY 0.01893 184 4XZ 0.00673 185 4YZ 0.02049 186 22 H 1S 0.54357 187 2S 0.33686 188 23 H 1S 0.54163 189 2S 0.31452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086279 0.345642 -0.039849 0.357705 0.362101 0.368595 2 C 0.345642 5.070657 0.009555 -0.039849 -0.033521 -0.030485 3 C -0.039849 0.009555 5.070657 0.345642 0.001505 0.001615 4 C 0.357705 -0.039849 0.345642 5.086279 -0.032819 -0.030332 5 H 0.362101 -0.033521 0.001505 -0.032819 0.587353 -0.035721 6 H 0.368595 -0.030485 0.001615 -0.030332 -0.035721 0.591199 7 H -0.032819 0.001505 -0.033521 0.362101 -0.010004 0.004163 8 H -0.030332 0.001615 -0.030485 0.368595 0.004163 -0.010650 9 C -0.025770 0.347051 -0.048229 -0.024563 -0.009882 0.004507 10 H 0.006115 -0.063377 0.003268 0.000109 0.000254 -0.000159 11 C -0.024563 -0.048229 0.347051 -0.025770 0.002525 0.000200 12 H 0.000109 0.003268 -0.063377 0.006115 -0.000040 0.000008 13 H 0.005163 -0.000012 0.370085 -0.040578 -0.000134 -0.000145 14 H -0.040578 0.370085 -0.000012 0.005163 -0.001201 -0.002393 15 C -0.033382 -0.051464 0.345803 -0.025718 0.000880 0.002123 16 H -0.000176 0.005507 -0.042000 0.003486 0.000019 -0.000003 17 C -0.025718 0.345803 -0.051464 -0.033382 0.005135 -0.004803 18 H 0.003486 -0.042000 0.005507 -0.000176 -0.000181 0.000493 19 O -0.001618 -0.045150 -0.001098 0.000880 0.009445 0.000156 20 O 0.000880 -0.001098 -0.045150 -0.001618 -0.000388 -0.000019 21 C 0.000595 0.001063 0.001063 0.000595 -0.000483 0.000016 22 H -0.001138 0.002687 0.002687 -0.001138 0.000190 0.000023 23 H 0.000148 -0.000425 -0.000425 0.000148 0.000120 -0.000002 7 8 9 10 11 12 1 C -0.032819 -0.030332 -0.025770 0.006115 -0.024563 0.000109 2 C 0.001505 0.001615 0.347051 -0.063377 -0.048229 0.003268 3 C -0.033521 -0.030485 -0.048229 0.003268 0.347051 -0.063377 4 C 0.362101 0.368595 -0.024563 0.000109 -0.025770 0.006115 5 H -0.010004 0.004163 -0.009882 0.000254 0.002525 -0.000040 6 H 0.004163 -0.010650 0.004507 -0.000159 0.000200 0.000008 7 H 0.587353 -0.035721 0.002525 -0.000040 -0.009882 0.000254 8 H -0.035721 0.591199 0.000200 0.000008 0.004507 -0.000159 9 C 0.002525 0.000200 4.896008 0.375367 0.330859 -0.036467 10 H -0.000040 0.000008 0.375367 0.614948 -0.036467 -0.006020 11 C -0.009882 0.004507 0.330859 -0.036467 4.896008 0.375367 12 H 0.000254 -0.000159 -0.036467 -0.006020 0.375367 0.614948 13 H -0.001201 -0.002393 0.005515 -0.000168 -0.036971 -0.004990 14 H -0.000134 -0.000145 -0.036971 -0.004990 0.005515 -0.000168 15 C 0.005135 -0.004803 -0.017405 0.001582 -0.033691 0.002425 16 H -0.000181 0.000493 0.000008 0.000010 0.002220 0.000334 17 C 0.000880 0.002123 -0.033691 0.002425 -0.017405 0.001582 18 H 0.000019 -0.000003 0.002220 0.000334 0.000008 0.000010 19 O -0.000388 -0.000019 0.227082 -0.042474 -0.032058 0.002699 20 O 0.009445 0.000156 -0.032058 0.002699 0.227082 -0.042474 21 C -0.000483 0.000016 -0.057810 0.005703 -0.057810 0.005703 22 H 0.000190 0.000023 0.001997 -0.000609 0.001997 -0.000609 23 H 0.000120 -0.000002 0.002845 0.000245 0.002845 0.000245 13 14 15 16 17 18 1 C 0.005163 -0.040578 -0.033382 -0.000176 -0.025718 0.003486 2 C -0.000012 0.370085 -0.051464 0.005507 0.345803 -0.042000 3 C 0.370085 -0.000012 0.345803 -0.042000 -0.051464 0.005507 4 C -0.040578 0.005163 -0.025718 0.003486 -0.033382 -0.000176 5 H -0.000134 -0.001201 0.000880 0.000019 0.005135 -0.000181 6 H -0.000145 -0.002393 0.002123 -0.000003 -0.004803 0.000493 7 H -0.001201 -0.000134 0.005135 -0.000181 0.000880 0.000019 8 H -0.002393 -0.000145 -0.004803 0.000493 0.002123 -0.000003 9 C 0.005515 -0.036971 -0.017405 0.000008 -0.033691 0.002220 10 H -0.000168 -0.004990 0.001582 0.000010 0.002425 0.000334 11 C -0.036971 0.005515 -0.033691 0.002220 -0.017405 0.000008 12 H -0.004990 -0.000168 0.002425 0.000334 0.001582 0.000010 13 H 0.610114 0.000000 -0.035312 -0.005887 0.006780 -0.000131 14 H 0.000000 0.610114 0.006780 -0.000131 -0.035312 -0.005887 15 C -0.035312 0.006780 4.978392 0.366287 0.654521 -0.047068 16 H -0.005887 -0.000131 0.366287 0.592982 -0.047068 -0.006580 17 C 0.006780 -0.035312 0.654521 -0.047068 4.978392 0.366287 18 H -0.000131 -0.005887 -0.047068 -0.006580 0.366287 0.592982 19 O -0.000074 0.000841 0.000846 0.000003 0.002474 -0.000051 20 O 0.000841 -0.000074 0.002474 -0.000051 0.000846 0.000003 21 C -0.000360 -0.000360 -0.000127 0.000001 -0.000127 0.000001 22 H 0.000073 0.000073 -0.000111 0.000000 -0.000111 0.000000 23 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 19 20 21 22 23 1 C -0.001618 0.000880 0.000595 -0.001138 0.000148 2 C -0.045150 -0.001098 0.001063 0.002687 -0.000425 3 C -0.001098 -0.045150 0.001063 0.002687 -0.000425 4 C 0.000880 -0.001618 0.000595 -0.001138 0.000148 5 H 0.009445 -0.000388 -0.000483 0.000190 0.000120 6 H 0.000156 -0.000019 0.000016 0.000023 -0.000002 7 H -0.000388 0.009445 -0.000483 0.000190 0.000120 8 H -0.000019 0.000156 0.000016 0.000023 -0.000002 9 C 0.227082 -0.032058 -0.057810 0.001997 0.002845 10 H -0.042474 0.002699 0.005703 -0.000609 0.000245 11 C -0.032058 0.227082 -0.057810 0.001997 0.002845 12 H 0.002699 -0.042474 0.005703 -0.000609 0.000245 13 H -0.000074 0.000841 -0.000360 0.000073 -0.000002 14 H 0.000841 -0.000074 -0.000360 0.000073 -0.000002 15 C 0.000846 0.002474 -0.000127 -0.000111 0.000015 16 H 0.000003 -0.000051 0.000001 0.000000 0.000000 17 C 0.002474 0.000846 -0.000127 -0.000111 0.000015 18 H -0.000051 0.000003 0.000001 0.000000 0.000000 19 O 8.257495 -0.048516 0.264174 -0.053449 -0.033559 20 O -0.048516 8.257495 0.264174 -0.053449 -0.033559 21 C 0.264174 0.264174 4.642229 0.352766 0.373259 22 H -0.053449 -0.053449 0.352766 0.701698 -0.073357 23 H -0.033559 -0.033559 0.373259 -0.073357 0.617477 Mulliken charges: 1 1 C -0.280873 2 C -0.148827 3 C -0.148827 4 C -0.280873 5 H 0.150685 6 H 0.141613 7 H 0.150685 8 H 0.141613 9 C 0.126663 10 H 0.141237 11 C 0.126663 12 H 0.141237 13 H 0.129788 14 H 0.129788 15 C -0.118183 16 H 0.130727 17 C -0.118183 18 H 0.130727 19 O -0.507642 20 O -0.507642 21 C 0.206204 22 H 0.119568 23 H 0.143852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011425 2 C -0.019039 3 C -0.019039 4 C 0.011425 9 C 0.267900 11 C 0.267900 15 C 0.012544 17 C 0.012544 19 O -0.507642 20 O -0.507642 21 C 0.469624 APT charges: 1 1 C 0.072408 2 C 0.045537 3 C 0.045537 4 C 0.072408 5 H -0.023064 6 H -0.039039 7 H -0.023063 8 H -0.039039 9 C 0.439833 10 H -0.066489 11 C 0.439833 12 H -0.066489 13 H -0.046246 14 H -0.046246 15 C -0.029074 16 H 0.006841 17 C -0.029074 18 H 0.006841 19 O -0.690470 20 O -0.690470 21 C 0.840573 22 H -0.105491 23 H -0.075557 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010305 2 C -0.000709 3 C -0.000709 4 C 0.010305 9 C 0.373345 11 C 0.373345 15 C -0.022234 17 C -0.022234 19 O -0.690470 20 O -0.690470 21 C 0.659526 Electronic spatial extent (au): = 1323.8252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3958 Y= 0.0000 Z= 0.1099 Tot= 1.4001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4639 YY= -66.6796 ZZ= -63.4999 XY= 0.0000 XZ= -2.2550 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4172 YY= -1.7985 ZZ= 1.3812 XY= 0.0000 XZ= -2.2550 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0408 YYY= 0.0001 ZZZ= -2.8504 XYY= 8.7983 XXY= 0.0000 XXZ= 1.6092 XZZ= -5.9689 YZZ= 0.0000 YYZ= -2.2175 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5534 YYYY= -446.1481 ZZZZ= -383.2984 XXXY= 0.0003 XXXZ= -18.3540 YYYX= 0.0002 YYYZ= -0.0008 ZZZX= 7.7656 ZZZY= -0.0005 XXYY= -234.1462 XXZZ= -209.5854 YYZZ= -135.8058 XXYZ= -0.0005 YYXZ= -4.0914 ZZXY= -0.0003 N-N= 6.768585995493D+02 E-N=-2.518910083972D+03 KE= 4.960162170142D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151829 29.025957 2 O -19.151825 29.025938 3 O -10.276254 15.888564 4 O -10.237960 15.886704 5 O -10.237777 15.895168 6 O -10.192150 15.895090 7 O -10.192121 15.885741 8 O -10.185306 15.874785 9 O -10.184463 15.888908 10 O -10.182586 15.882782 11 O -10.182403 15.889135 12 O -1.082132 2.272838 13 O -0.991841 2.735941 14 O -0.862666 1.369791 15 O -0.752346 1.585627 16 O -0.749549 1.504805 17 O -0.741194 1.508594 18 O -0.641594 1.710474 19 O -0.618458 1.580724 20 O -0.592224 1.505171 21 O -0.587806 1.481230 22 O -0.527933 1.019398 23 O -0.509598 1.090672 24 O -0.497700 1.537146 25 O -0.485252 1.473052 26 O -0.448389 1.148184 27 O -0.437913 1.530806 28 O -0.433262 1.390460 29 O -0.405311 1.380512 30 O -0.405038 1.341374 31 O -0.394995 1.177385 32 O -0.386047 1.201131 33 O -0.376000 1.489609 34 O -0.351928 1.595758 35 O -0.336017 2.230424 36 O -0.323663 1.653947 37 O -0.307100 1.458525 38 O -0.299952 1.564484 39 O -0.262176 2.082152 40 O -0.261292 1.598785 41 O -0.237747 1.750336 42 V 0.012008 1.420226 43 V 0.081310 0.928777 44 V 0.101540 1.056749 45 V 0.109078 0.991203 46 V 0.130877 1.875668 47 V 0.135906 1.154628 48 V 0.140673 1.546874 49 V 0.144975 1.065195 50 V 0.154720 1.195134 51 V 0.171899 1.351198 52 V 0.173288 1.565153 53 V 0.176120 1.276394 54 V 0.201999 1.726785 55 V 0.205302 1.205648 56 V 0.210632 1.599715 57 V 0.220307 1.668993 58 V 0.223724 1.688930 59 V 0.227613 1.186296 60 V 0.239929 1.565451 61 V 0.246784 1.894430 62 V 0.255218 1.660411 63 V 0.280577 1.671702 64 V 0.317040 2.496992 65 V 0.345302 1.894000 66 V 0.398483 2.188141 67 V 0.422341 2.113829 68 V 0.487697 1.682889 69 V 0.500264 1.875796 70 V 0.516285 1.797157 71 V 0.538524 1.936416 72 V 0.552022 2.649127 73 V 0.555041 2.022507 74 V 0.564240 2.299988 75 V 0.595792 2.315575 76 V 0.595953 2.436472 77 V 0.611262 2.341824 78 V 0.622479 2.206879 79 V 0.635273 2.521347 80 V 0.640676 2.282999 81 V 0.667121 2.359507 82 V 0.675208 2.460525 83 V 0.678695 2.701856 84 V 0.710881 2.371398 85 V 0.711467 2.257947 86 V 0.768260 2.208710 87 V 0.784745 2.153199 88 V 0.807883 2.692938 89 V 0.810995 2.247789 90 V 0.825107 2.396214 91 V 0.831584 2.609498 92 V 0.845338 2.782114 93 V 0.848310 2.795076 94 V 0.852606 2.491967 95 V 0.864628 2.688678 96 V 0.867559 2.607216 97 V 0.880251 2.586438 98 V 0.899080 2.533459 99 V 0.916057 2.689715 100 V 0.920762 2.403146 101 V 0.933931 2.519893 102 V 0.940954 2.863408 103 V 0.948596 2.797741 104 V 0.963703 2.539127 105 V 1.026982 2.599251 106 V 1.031936 2.801871 107 V 1.087874 2.312712 108 V 1.106434 2.873548 109 V 1.112296 3.113330 110 V 1.160226 2.385572 111 V 1.174672 2.557880 112 V 1.198166 2.562696 113 V 1.213593 2.288306 114 V 1.256122 2.482588 115 V 1.304589 2.609365 116 V 1.330233 2.550840 117 V 1.373256 2.938235 118 V 1.392164 2.867610 119 V 1.484993 2.626370 120 V 1.488994 2.678719 121 V 1.532362 2.725493 122 V 1.583413 2.743381 123 V 1.609040 2.758820 124 V 1.626386 2.899284 125 V 1.638803 2.834901 126 V 1.671329 2.897770 127 V 1.699182 2.985461 128 V 1.712272 3.008983 129 V 1.743379 2.989008 130 V 1.766073 3.037638 131 V 1.771459 3.107445 132 V 1.781118 3.047536 133 V 1.835612 3.348972 134 V 1.837202 3.057156 135 V 1.871270 3.325391 136 V 1.905876 3.274362 137 V 1.925562 3.387039 138 V 1.932714 3.290201 139 V 1.997056 3.529512 140 V 2.011153 3.872244 141 V 2.014876 3.693113 142 V 2.021906 3.390653 143 V 2.051443 3.636972 144 V 2.056867 3.503448 145 V 2.072723 3.515898 146 V 2.096658 3.527766 147 V 2.125064 3.542823 148 V 2.129715 3.630369 149 V 2.187481 3.452445 150 V 2.210580 3.741725 151 V 2.215980 3.873252 152 V 2.244202 3.803792 153 V 2.262997 3.676688 154 V 2.310534 3.759693 155 V 2.366502 3.767585 156 V 2.373300 3.814722 157 V 2.391350 3.785812 158 V 2.412168 3.733287 159 V 2.441090 4.009516 160 V 2.462937 3.894530 161 V 2.468468 3.930356 162 V 2.488375 3.944608 163 V 2.544701 3.988234 164 V 2.572747 4.036417 165 V 2.623703 4.312878 166 V 2.669970 4.162803 167 V 2.676364 4.199993 168 V 2.695415 4.183481 169 V 2.706753 4.236091 170 V 2.727034 4.238512 171 V 2.777234 4.474776 172 V 2.821240 4.339849 173 V 2.825618 4.374096 174 V 2.868974 4.648286 175 V 2.898735 4.626190 176 V 2.926932 4.663913 177 V 2.990701 4.591280 178 V 3.155639 5.126299 179 V 4.018419 10.853209 180 V 4.174543 10.154151 181 V 4.214149 10.609956 182 V 4.268123 10.215542 183 V 4.274205 10.388290 184 V 4.414670 10.638433 185 V 4.428048 10.558912 186 V 4.560216 10.555407 187 V 4.564633 10.636651 188 V 4.712789 11.132625 189 V 5.031494 12.107915 Total kinetic energy from orbitals= 4.960162170142D+02 Exact polarizability: 96.208 0.000 87.404 -6.489 0.000 78.988 Approx polarizability: 131.466 0.000 142.582 -10.740 0.001 114.207 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 --- -9.4411 -0.0006 -0.0003 -0.0003 1.2496 5.4434 Low frequencies --- 109.5419 160.4579 236.4646 Diagonal vibrational polarizability: 12.0610295 3.4764554 9.7428982 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.5397 160.4548 236.4639 Red. masses -- 5.2699 2.3078 4.1903 Frc consts -- 0.0373 0.0350 0.1380 IR Inten -- 0.0533 7.8347 4.4574 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 2 6 0.06 -0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 -0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.08 -0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 5 1 0.13 -0.25 -0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 6 1 0.14 -0.10 -0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 7 1 -0.13 -0.25 0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 8 1 -0.14 -0.10 0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 9 6 -0.02 -0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 10 1 -0.20 -0.09 0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 11 6 0.02 -0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 12 1 0.20 -0.09 -0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 13 1 -0.12 -0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 14 1 0.12 -0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 15 6 -0.02 0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 16 1 -0.04 0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 17 6 0.02 0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 18 1 0.04 0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 19 8 0.06 0.04 0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 20 8 -0.06 0.04 -0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 21 6 0.00 0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 0.42 0.00 0.66 0.00 0.13 0.03 0.00 -0.11 23 1 0.00 0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 4 5 6 A A A Frequencies -- 250.1153 349.8986 366.9187 Red. masses -- 1.8129 2.4552 4.5030 Frc consts -- 0.0668 0.1771 0.3572 IR Inten -- 0.0733 1.3587 0.0494 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.02 0.12 0.00 -0.06 0.02 0.05 -0.02 2 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 -0.09 0.03 -0.04 3 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 0.09 0.03 0.04 4 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 -0.02 0.05 0.02 5 1 0.36 -0.17 0.25 0.18 0.01 0.08 0.10 0.02 0.09 6 1 0.39 0.21 -0.18 0.20 0.00 -0.19 0.11 0.07 -0.15 7 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 -0.10 0.02 -0.09 8 1 -0.39 0.21 0.18 0.20 0.00 -0.19 -0.11 0.07 0.15 9 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 0.05 0.18 -0.05 10 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 0.03 0.28 -0.09 11 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 -0.05 0.18 0.05 12 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 -0.03 0.28 0.09 13 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 0.32 0.03 0.02 14 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 -0.32 0.03 -0.02 15 6 0.01 -0.03 0.03 0.08 0.00 0.13 0.03 -0.17 0.01 16 1 0.03 -0.03 0.04 0.26 0.00 0.48 0.08 -0.24 0.02 17 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 -0.03 -0.17 -0.01 18 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 -0.08 -0.24 -0.02 19 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 0.21 -0.03 0.08 20 8 0.04 0.02 0.05 -0.07 0.00 0.00 -0.21 -0.03 -0.08 21 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 -0.12 0.00 22 1 0.00 -0.03 0.00 -0.06 0.00 0.01 0.00 -0.04 0.00 23 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 -0.31 0.00 7 8 9 A A A Frequencies -- 397.2838 489.1456 584.3949 Red. masses -- 4.5436 4.1548 4.1207 Frc consts -- 0.4225 0.5857 0.8292 IR Inten -- 0.4119 1.9297 0.3604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 0.03 0.09 -0.03 2 6 -0.10 0.04 -0.10 0.17 0.02 0.00 0.19 -0.09 -0.02 3 6 0.10 0.04 0.10 0.17 -0.02 0.00 -0.19 -0.09 0.02 4 6 0.03 0.16 0.09 -0.04 0.00 -0.01 -0.03 0.09 0.03 5 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 -0.10 0.10 -0.28 6 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 -0.14 0.10 0.23 7 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 0.10 0.10 0.28 8 1 0.02 0.09 0.15 -0.23 0.03 0.24 0.14 0.10 -0.23 9 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 0.09 -0.03 0.00 10 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 0.10 -0.04 0.00 11 6 0.09 -0.09 0.04 -0.02 0.00 0.11 -0.09 -0.03 0.00 12 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 -0.10 -0.04 0.00 13 1 0.02 0.04 -0.05 0.22 -0.03 0.00 -0.09 -0.10 -0.12 14 1 -0.02 0.04 0.05 0.22 0.03 0.00 0.09 -0.10 0.12 15 6 0.14 0.02 0.21 0.20 0.00 -0.08 -0.09 -0.13 0.18 16 1 0.26 -0.01 0.41 0.13 0.04 -0.16 -0.13 0.04 0.35 17 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 0.09 -0.13 -0.18 18 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 0.13 0.04 -0.35 19 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 0.06 0.10 -0.05 20 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 -0.06 0.10 0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 0.06 0.00 22 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 0.02 0.00 23 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 -0.04 0.00 10 11 12 A A A Frequencies -- 621.0736 638.8123 717.0810 Red. masses -- 3.7250 5.9234 1.5324 Frc consts -- 0.8466 1.4242 0.4643 IR Inten -- 0.3761 4.0519 37.2515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 2 6 -0.02 0.03 0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 3 6 0.02 0.03 -0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 4 6 0.01 -0.11 -0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 5 1 -0.07 -0.04 0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 6 1 -0.07 -0.09 0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 7 1 0.07 -0.04 -0.08 0.04 0.09 0.21 0.05 0.01 0.04 8 1 0.07 -0.09 -0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 9 6 0.05 0.05 0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 10 1 0.20 -0.07 0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 11 6 -0.05 0.05 -0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 12 1 -0.20 -0.07 -0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 13 1 0.02 0.03 0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 14 1 -0.02 0.03 -0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 15 6 0.16 0.06 0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 16 1 0.31 -0.02 0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.59 17 6 -0.16 0.06 -0.14 0.14 0.01 -0.07 0.04 0.00 0.12 18 1 -0.31 -0.02 -0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.59 19 8 0.04 0.02 -0.02 0.02 0.00 0.03 -0.01 0.01 0.01 20 8 -0.04 0.02 0.02 0.02 0.00 0.03 -0.01 -0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 22 1 0.00 -0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 23 1 0.00 -0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 13 14 15 A A A Frequencies -- 743.7281 793.4797 797.2282 Red. masses -- 9.8840 5.1416 3.9056 Frc consts -- 3.2211 1.9073 1.4625 IR Inten -- 0.2182 5.0915 0.0244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 2 6 -0.04 0.04 -0.01 0.08 0.11 0.01 -0.08 0.20 0.02 3 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 4 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 5 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.05 6 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 7 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 0.07 0.02 -0.05 8 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 9 6 0.12 0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 10 1 0.03 0.05 0.05 0.00 0.16 0.18 0.17 0.25 0.13 11 6 0.12 -0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 12 1 0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 13 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 14 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 15 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 16 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 17 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 18 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 19 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 20 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 21 6 -0.18 0.00 0.16 0.00 -0.05 0.00 0.05 0.00 -0.04 22 1 -0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 23 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7011 835.1265 870.3056 Red. masses -- 1.5248 2.6294 2.1885 Frc consts -- 0.6229 1.0805 0.9767 IR Inten -- 7.4486 4.5444 7.1313 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 -0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 2 6 0.02 0.05 0.02 0.00 -0.11 -0.03 0.04 0.03 0.10 3 6 0.02 -0.05 0.02 0.00 -0.11 0.03 0.04 -0.03 0.10 4 6 0.10 -0.05 -0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 5 1 -0.19 0.34 -0.34 -0.01 0.16 0.32 0.11 -0.03 0.04 6 1 -0.23 -0.28 0.22 0.01 0.16 0.23 0.10 0.31 -0.15 7 1 -0.19 -0.34 -0.34 0.01 0.16 -0.32 0.11 0.03 0.04 8 1 -0.23 0.28 0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 9 6 -0.02 0.00 -0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 10 1 0.01 -0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 11 6 -0.02 0.00 -0.03 0.06 0.06 0.09 0.02 0.10 -0.06 12 1 0.01 0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 13 1 0.00 -0.05 0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 14 1 0.00 0.05 0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 15 6 -0.06 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 16 1 -0.07 -0.01 0.02 -0.14 0.20 0.13 0.07 0.01 0.19 17 6 -0.06 0.01 0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 18 1 -0.07 0.01 0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 19 8 0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 20 8 0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 23 1 0.00 0.00 0.01 0.00 0.10 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.2774 962.7417 964.1696 Red. masses -- 2.2703 2.4478 1.3989 Frc consts -- 1.2130 1.3368 0.7662 IR Inten -- 15.3877 0.2338 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.02 -0.01 -0.08 0.01 -0.04 -0.01 -0.02 2 6 -0.08 -0.04 -0.02 0.13 0.11 -0.05 -0.03 0.01 0.01 3 6 0.08 -0.04 0.02 0.13 -0.11 -0.05 0.03 0.01 -0.01 4 6 0.05 0.01 0.02 -0.01 0.08 0.01 0.04 -0.01 0.02 5 1 0.03 0.06 0.18 0.06 -0.37 -0.10 0.03 -0.01 0.12 6 1 0.04 0.00 -0.17 0.08 0.07 -0.04 0.05 -0.02 -0.15 7 1 -0.03 0.06 -0.18 0.06 0.37 -0.10 -0.03 -0.01 -0.12 8 1 -0.04 0.00 0.17 0.08 -0.07 -0.04 -0.05 -0.02 0.15 9 6 -0.01 0.00 0.12 0.02 0.01 -0.01 0.02 -0.01 0.01 10 1 -0.07 -0.18 0.19 0.02 -0.02 0.01 0.04 -0.05 0.03 11 6 0.01 0.00 -0.12 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 12 1 0.07 -0.18 -0.19 0.02 0.02 0.01 -0.04 -0.05 -0.03 13 1 0.24 -0.05 0.02 0.41 -0.12 -0.24 0.10 0.00 -0.04 14 1 -0.24 -0.05 -0.02 0.41 0.12 -0.24 -0.10 0.00 0.04 15 6 -0.07 0.02 0.08 -0.14 -0.04 0.07 -0.09 0.00 -0.07 16 1 -0.35 0.21 -0.19 -0.14 -0.05 0.10 0.20 0.08 0.62 17 6 0.07 0.02 -0.08 -0.14 0.04 0.07 0.09 0.00 0.07 18 1 0.35 0.21 0.19 -0.14 0.05 0.10 -0.20 0.08 -0.62 19 8 -0.01 0.07 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 20 8 0.01 0.07 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 21 6 0.00 -0.15 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 -0.08 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 23 1 0.00 -0.27 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.3869 999.5345 1025.1074 Red. masses -- 2.7195 4.8979 4.5509 Frc consts -- 1.5621 2.8831 2.8177 IR Inten -- 37.1455 16.4193 10.7887 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 2 6 0.05 -0.08 -0.04 -0.03 -0.01 0.01 0.04 0.25 0.01 3 6 -0.05 -0.08 0.04 -0.03 0.01 0.01 -0.04 0.25 -0.01 4 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 5 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 6 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 7 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 8 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 9 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 10 1 -0.27 0.01 0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 11 6 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 12 1 0.27 0.01 -0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 13 1 -0.20 -0.08 0.12 -0.29 0.02 -0.03 -0.11 0.25 -0.13 14 1 0.20 -0.08 -0.12 -0.29 -0.02 -0.03 0.11 0.25 0.13 15 6 0.06 0.02 -0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 16 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 17 6 -0.06 0.02 0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 18 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 19 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 20 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 21 6 0.00 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 23 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8260 1052.1007 1066.5281 Red. masses -- 2.4717 2.1492 3.1824 Frc consts -- 1.5445 1.4016 2.1328 IR Inten -- 8.1445 1.1043 11.4905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.18 0.06 -0.02 0.02 0.07 -0.12 0.00 -0.01 2 6 0.08 -0.05 -0.07 0.01 0.05 -0.17 0.10 0.00 0.02 3 6 0.08 0.05 -0.07 -0.01 0.05 0.17 -0.10 0.00 -0.02 4 6 -0.01 -0.18 0.06 0.02 0.02 -0.07 0.12 0.00 0.01 5 1 0.03 0.15 0.10 -0.02 0.11 0.14 0.07 -0.08 0.30 6 1 0.01 0.36 0.14 0.01 0.12 0.09 0.12 0.06 -0.33 7 1 0.03 -0.15 0.10 0.02 0.11 -0.14 -0.07 -0.08 -0.30 8 1 0.01 -0.36 0.14 -0.01 0.12 -0.09 -0.12 0.06 0.33 9 6 -0.05 0.10 -0.01 0.06 -0.05 0.07 0.16 0.04 -0.07 10 1 -0.12 0.41 -0.13 0.09 -0.17 0.12 -0.02 0.05 -0.06 11 6 -0.05 -0.10 -0.01 -0.06 -0.05 -0.07 -0.16 0.04 0.07 12 1 -0.12 -0.41 -0.13 -0.09 -0.17 -0.12 0.02 0.05 0.06 13 1 0.05 0.04 0.00 -0.02 0.06 0.54 -0.35 0.01 -0.01 14 1 0.05 -0.04 0.00 0.02 0.06 -0.54 0.35 0.01 0.01 15 6 -0.04 -0.01 0.03 0.00 -0.04 -0.03 0.04 -0.02 0.02 16 1 0.06 -0.20 -0.06 0.10 -0.18 -0.05 0.09 -0.17 -0.11 17 6 -0.04 0.01 0.03 0.00 -0.04 0.03 -0.04 -0.02 -0.02 18 1 0.06 0.20 -0.06 -0.10 -0.18 0.05 -0.09 -0.17 0.11 19 8 0.02 -0.02 -0.01 0.00 -0.01 -0.02 -0.11 0.04 0.07 20 8 0.02 0.02 -0.01 0.00 -0.01 0.02 0.11 0.04 -0.07 21 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 22 1 0.04 0.00 -0.01 0.00 0.07 0.00 0.00 0.11 0.00 23 1 -0.02 0.00 0.04 0.00 -0.01 0.00 0.00 0.06 0.00 28 29 30 A A A Frequencies -- 1092.3838 1117.4392 1137.8455 Red. masses -- 2.8528 2.7884 2.1904 Frc consts -- 2.0058 2.0514 1.6709 IR Inten -- 24.1456 12.4410 131.0895 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 0.02 0.01 2 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 0.02 0.01 -0.01 3 6 0.06 0.03 0.16 0.09 0.01 0.01 0.02 -0.01 -0.01 4 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 0.01 5 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 0.01 -0.06 -0.06 6 1 0.02 0.11 0.08 -0.10 -0.12 0.27 0.02 0.14 0.06 7 1 0.04 0.34 -0.21 0.07 0.09 0.27 0.01 0.06 -0.06 8 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 0.02 -0.14 0.06 9 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 0.08 0.04 -0.02 10 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 0.02 -0.27 0.11 11 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 0.08 -0.04 -0.02 12 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 0.02 0.27 0.11 13 1 -0.26 0.04 0.24 0.40 0.00 0.04 -0.29 -0.01 -0.15 14 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 -0.29 0.01 -0.15 15 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 -0.02 -0.01 0.01 16 1 0.18 -0.17 0.06 -0.03 0.08 0.01 0.13 -0.27 -0.07 17 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 -0.02 0.01 0.01 18 1 0.18 0.17 0.06 0.03 0.08 -0.01 0.13 0.27 -0.07 19 8 0.04 -0.02 0.00 -0.07 0.04 0.05 -0.09 0.04 0.09 20 8 0.04 0.02 0.00 0.07 0.04 -0.05 -0.09 -0.04 0.09 21 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 -0.19 22 1 0.10 0.00 -0.03 0.00 0.11 0.00 0.41 0.00 -0.22 23 1 -0.03 0.00 0.07 0.00 0.04 0.00 -0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1154.9684 1169.3017 1191.0571 Red. masses -- 1.2913 1.0810 2.0028 Frc consts -- 1.0149 0.8708 1.6740 IR Inten -- 25.8185 8.2308 110.9833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 2 6 0.01 -0.02 0.03 0.01 -0.02 0.02 -0.02 0.01 -0.02 3 6 0.01 0.02 0.03 0.01 0.02 0.02 -0.02 -0.01 -0.02 4 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.01 0.11 0.08 0.01 0.01 -0.02 0.00 0.04 0.03 6 1 0.00 -0.06 -0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 7 1 -0.01 -0.11 0.08 0.01 -0.01 -0.02 0.00 -0.04 0.03 8 1 0.00 0.06 -0.04 -0.01 -0.34 0.25 -0.01 -0.04 0.04 9 6 0.02 0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 0.03 10 1 -0.04 0.23 -0.11 0.07 -0.23 0.10 0.07 -0.18 0.08 11 6 0.02 -0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 12 1 -0.04 -0.23 -0.11 0.07 0.23 0.10 0.07 0.18 0.08 13 1 0.24 0.02 0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 14 1 0.24 -0.02 0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 15 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 16 1 -0.22 0.43 0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 17 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 18 1 -0.22 -0.43 0.14 -0.16 -0.30 0.08 0.05 0.10 -0.04 19 8 -0.02 0.01 0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 20 8 -0.02 -0.01 0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 22 1 0.28 0.00 -0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 23 1 -0.11 0.00 0.26 0.04 0.00 -0.09 -0.36 0.00 0.62 34 35 36 A A A Frequencies -- 1208.2408 1219.1804 1268.6403 Red. masses -- 1.2847 1.0613 1.1827 Frc consts -- 1.1050 0.9295 1.1215 IR Inten -- 3.3123 0.0096 0.1978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 2 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 3 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 5 1 -0.02 0.40 0.34 0.00 0.00 0.01 -0.04 0.40 0.13 6 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.39 -0.10 7 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 0.40 -0.13 8 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.39 0.10 9 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 10 1 0.06 -0.05 0.02 0.01 -0.07 0.03 0.05 0.15 -0.03 11 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 12 1 0.06 0.05 0.02 -0.01 -0.07 -0.03 -0.05 0.15 0.03 13 1 0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 -0.06 14 1 0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 0.06 15 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 16 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 17 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 18 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 19 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 23 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1289.1335 1303.2938 1326.0936 Red. masses -- 1.4870 1.6387 1.2619 Frc consts -- 1.4560 1.6400 1.3075 IR Inten -- 3.0168 0.5985 0.2751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 -0.01 0.02 0.09 -0.01 0.01 -0.01 2 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 -0.08 0.01 0.01 3 6 0.11 0.02 -0.02 0.02 0.00 0.11 0.08 0.01 -0.01 4 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 0.01 0.01 0.01 5 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 0.01 -0.22 -0.15 6 1 0.03 -0.30 -0.31 0.03 -0.09 -0.05 0.00 0.21 0.11 7 1 0.00 -0.10 0.15 0.02 -0.27 0.17 -0.01 -0.22 0.15 8 1 0.03 0.30 -0.31 -0.03 -0.09 0.05 0.00 0.21 -0.11 9 6 -0.02 0.06 0.02 0.05 -0.02 0.06 -0.01 -0.03 0.02 10 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 0.33 0.26 -0.10 11 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 0.01 -0.03 -0.02 12 1 -0.19 0.29 0.16 0.11 0.23 0.04 -0.33 0.26 0.10 13 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 -0.33 0.02 0.14 14 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 0.33 0.02 -0.14 15 6 -0.03 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.03 0.00 16 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 -0.11 0.13 0.05 17 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 0.02 -0.03 0.00 18 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 0.11 0.13 -0.05 19 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 20 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 40 41 42 A A A Frequencies -- 1338.0945 1348.1582 1372.7574 Red. masses -- 1.3026 1.3189 1.6615 Frc consts -- 1.3742 1.4124 1.8448 IR Inten -- 0.7088 0.0025 0.3750 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 2 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 3 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 4 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 5 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.19 6 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 7 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.19 8 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 9 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 10 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.20 11 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 12 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.20 13 1 0.34 0.00 0.04 0.13 0.00 0.35 0.47 0.04 0.00 14 1 -0.34 0.00 -0.04 -0.13 0.00 -0.35 0.47 -0.04 0.00 15 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 16 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 17 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 18 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 19 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 20 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 43 44 45 A A A Frequencies -- 1379.6465 1394.4696 1397.2496 Red. masses -- 1.2489 1.4843 1.3182 Frc consts -- 1.4006 1.7006 1.5162 IR Inten -- 8.2846 0.2814 1.3774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 2 6 0.02 -0.03 0.02 0.07 0.01 -0.06 0.01 0.00 -0.08 3 6 0.02 0.03 0.02 -0.07 0.01 0.06 0.01 0.00 -0.08 4 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 5 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 0.01 0.14 0.19 6 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 -0.03 0.11 0.15 7 1 0.01 0.13 -0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 8 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 9 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 10 1 0.57 0.06 -0.04 0.52 -0.13 0.05 0.42 -0.14 0.08 11 6 -0.06 0.02 -0.01 0.06 0.02 0.02 -0.03 -0.05 0.00 12 1 0.57 -0.06 -0.04 -0.52 -0.13 -0.05 0.42 0.14 0.08 13 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 0.08 0.01 0.43 14 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 0.08 -0.01 0.43 15 6 0.00 0.01 0.00 0.07 -0.03 -0.04 -0.01 0.01 0.01 16 1 0.00 0.02 0.00 -0.10 0.25 0.05 -0.02 0.02 0.00 17 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 18 1 0.00 -0.02 0.00 0.10 0.25 -0.05 -0.02 -0.02 0.00 19 8 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 20 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 -0.03 0.00 -0.20 0.00 0.02 0.00 -0.03 46 47 48 A A A Frequencies -- 1410.5582 1457.6613 1523.1870 Red. masses -- 1.4996 1.2767 1.0745 Frc consts -- 1.7580 1.5983 1.4688 IR Inten -- 0.5794 9.2156 1.1289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 2 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 3 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 4 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 5 1 -0.01 0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 0.32 6 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 -0.24 0.28 7 1 0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 -0.32 8 1 0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 -0.24 -0.28 9 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 10 1 -0.34 0.20 -0.07 0.18 0.08 -0.03 -0.01 0.00 0.00 11 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 12 1 0.34 0.20 0.07 -0.18 0.08 0.03 0.01 0.00 0.00 13 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 0.01 -0.01 14 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 0.01 0.01 15 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.20 0.42 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 17 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.20 0.42 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 19 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 23 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9453 1590.1260 1688.6208 Red. masses -- 1.0979 1.0941 5.7201 Frc consts -- 1.5361 1.6299 9.6098 IR Inten -- 6.4749 4.8730 1.0676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 4 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 5 1 -0.29 0.26 -0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 6 1 0.32 0.24 -0.27 -0.05 -0.04 0.05 -0.04 0.00 0.05 7 1 -0.29 -0.26 -0.31 0.05 0.05 0.04 0.04 0.01 0.06 8 1 0.32 -0.24 -0.27 -0.05 0.04 0.05 -0.04 0.00 0.05 9 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 12 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 13 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 14 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 -0.13 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 -0.11 0.00 0.02 -0.70 0.00 0.07 0.00 0.00 0.00 23 1 -0.02 0.00 0.11 -0.13 0.00 0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2984.3549 3066.5174 3070.2459 Red. masses -- 1.0698 1.0607 1.0960 Frc consts -- 5.6138 5.8767 6.0871 IR Inten -- 101.5544 16.4885 89.1252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 5 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.01 0.00 0.00 6 1 0.00 0.00 0.00 -0.40 0.17 -0.26 -0.03 0.01 -0.02 7 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.40 0.17 0.26 -0.03 -0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 0.05 0.11 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 -0.05 0.11 13 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 14 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 23 1 0.19 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 55 56 57 A A A Frequencies -- 3074.0586 3076.2170 3087.6238 Red. masses -- 1.0873 1.0625 1.0869 Frc consts -- 6.0537 5.9239 6.1053 IR Inten -- 1.7569 34.2086 74.5321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.01 -0.01 2 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 3 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 -0.01 -0.01 5 1 -0.05 -0.02 0.03 0.40 0.16 -0.18 -0.07 -0.03 0.04 6 1 0.06 -0.02 0.04 -0.38 0.16 -0.24 0.09 -0.04 0.06 7 1 0.05 -0.02 -0.03 0.40 -0.16 -0.18 -0.07 0.03 0.04 8 1 -0.06 -0.02 -0.04 -0.38 -0.16 -0.24 0.09 0.04 0.06 9 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 10 1 -0.01 0.26 0.64 0.00 0.02 0.04 -0.01 0.23 0.57 11 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 12 1 0.01 0.26 -0.64 0.00 -0.02 0.04 -0.01 -0.23 0.57 13 1 0.00 -0.13 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 14 1 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.06 0.00 0.01 0.15 0.00 0.04 58 59 60 A A A Frequencies -- 3096.1588 3099.6728 3100.7156 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1336 6.2644 6.1617 IR Inten -- 81.3169 0.1069 5.8900 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 5 1 0.07 0.03 -0.04 0.43 0.18 -0.22 -0.10 -0.04 0.05 6 1 -0.05 0.02 -0.03 0.37 -0.17 0.25 0.09 -0.04 0.06 7 1 -0.07 0.03 0.04 -0.43 0.18 0.22 -0.10 0.04 0.05 8 1 0.05 0.02 0.03 -0.37 -0.17 -0.25 0.09 0.04 0.06 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 10 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 -0.12 -0.29 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 12 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 13 1 0.02 0.68 -0.01 0.00 -0.02 0.00 0.02 0.60 -0.01 14 1 -0.02 0.68 0.01 0.00 -0.02 0.00 0.02 -0.60 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 61 62 63 A A A Frequencies -- 3119.0721 3183.0973 3205.3866 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3382 6.4810 6.6690 IR Inten -- 41.3611 8.3981 31.6099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.42 0.18 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.42 -0.18 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 14 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 15 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 16 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 17 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 18 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.343761528.170891667.59985 X 0.99994 0.00000 -0.01107 Y 0.00000 1.00000 -0.00002 Z 0.01107 0.00002 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.05668 0.05194 Rotational constants (GHZ): 2.01120 1.18098 1.08224 Zero-point vibrational energy 525852.0 (Joules/Mol) 125.68165 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.60 230.86 340.22 359.86 503.43 (Kelvin) 527.91 571.60 703.77 840.81 893.59 919.11 1031.72 1070.06 1141.64 1147.03 1198.07 1201.56 1252.17 1370.11 1385.17 1387.22 1420.63 1438.11 1474.90 1481.69 1513.74 1534.49 1571.69 1607.74 1637.10 1661.74 1682.36 1713.66 1738.39 1754.13 1825.29 1854.77 1875.15 1907.95 1925.22 1939.70 1975.09 1985.00 2006.33 2010.33 2029.48 2097.25 2191.52 2217.07 2287.83 2429.55 4293.82 4412.03 4417.39 4422.88 4425.98 4442.40 4454.68 4459.73 4461.23 4487.64 4579.76 4611.83 Zero-point correction= 0.200286 (Hartree/Particle) Thermal correction to Energy= 0.208330 Thermal correction to Enthalpy= 0.209275 Thermal correction to Gibbs Free Energy= 0.167569 Sum of electronic and zero-point Energies= -500.384594 Sum of electronic and thermal Energies= -500.376550 Sum of electronic and thermal Enthalpies= -500.375606 Sum of electronic and thermal Free Energies= -500.417311 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.729 33.760 87.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.952 27.798 17.594 Vibration 1 0.606 1.942 3.277 Vibration 2 0.622 1.891 2.544 Vibration 3 0.655 1.785 1.829 Vibration 4 0.663 1.763 1.730 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.839028D-77 -77.076223 -177.474563 Total V=0 0.111933D+16 15.048960 34.651510 Vib (Bot) 0.210252D-90 -90.677260 -208.792108 Vib (Bot) 1 0.186993D+01 0.271826 0.625902 Vib (Bot) 2 0.125978D+01 0.100294 0.230935 Vib (Bot) 3 0.830549D+00 -0.080635 -0.185669 Vib (Bot) 4 0.780284D+00 -0.107747 -0.248097 Vib (Bot) 5 0.527329D+00 -0.277918 -0.639930 Vib (Bot) 6 0.497224D+00 -0.303448 -0.698714 Vib (Bot) 7 0.449528D+00 -0.347244 -0.799558 Vib (Bot) 8 0.339223D+00 -0.469514 -1.081097 Vib (Bot) 9 0.259603D+00 -0.585690 -1.348600 Vib (V=0) 0.280493D+02 1.447922 3.333965 Vib (V=0) 1 0.243562D+01 0.386610 0.890203 Vib (V=0) 2 0.185537D+01 0.268431 0.618086 Vib (V=0) 3 0.146944D+01 0.167151 0.384880 Vib (V=0) 4 0.142674D+01 0.154344 0.355391 Vib (V=0) 5 0.122669D+01 0.088734 0.204318 Vib (V=0) 6 0.120515D+01 0.081040 0.186601 Vib (V=0) 7 0.117237D+01 0.069063 0.159023 Vib (V=0) 8 0.110421D+01 0.043053 0.099132 Vib (V=0) 9 0.106338D+01 0.026687 0.061450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541325D+06 5.733458 13.201774 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010919 -0.000039077 -0.000011335 2 6 -0.000002621 0.000036096 0.000003029 3 6 -0.000002545 -0.000036125 0.000003076 4 6 0.000010948 0.000039081 -0.000011369 5 1 -0.000000218 -0.000000272 0.000001242 6 1 -0.000001767 0.000007315 0.000002915 7 1 -0.000000220 0.000000284 0.000001247 8 1 -0.000001776 -0.000007309 0.000002935 9 6 0.000000505 -0.000023265 0.000004849 10 1 0.000002225 -0.000000267 -0.000002432 11 6 0.000000346 0.000023286 0.000004929 12 1 0.000002255 0.000000288 -0.000002415 13 1 -0.000001283 0.000006687 0.000000355 14 1 -0.000001275 -0.000006687 0.000000354 15 6 -0.000008536 0.000042837 0.000006040 16 1 0.000006583 -0.000014596 -0.000005561 17 6 -0.000008515 -0.000042830 0.000006042 18 1 0.000006583 0.000014597 -0.000005558 19 8 0.000011887 0.000008421 -0.000008987 20 8 0.000011945 -0.000008398 -0.000009143 21 6 -0.000044461 -0.000000075 0.000027772 22 1 0.000006831 -0.000000010 -0.000008652 23 1 0.000002189 0.000000021 0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044461 RMS 0.000014987 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021712 RMS 0.000005369 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 --- 0.00337 0.00352 0.00384 0.01035 0.01352 Eigenvalues --- 0.01987 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03851 0.04035 0.04109 0.04339 0.04516 Eigenvalues --- 0.04586 0.04916 0.05682 0.06116 0.06571 Eigenvalues --- 0.06857 0.06870 0.07967 0.08250 0.08577 Eigenvalues --- 0.08622 0.08874 0.09556 0.09871 0.10195 Eigenvalues --- 0.10738 0.11118 0.11247 0.11536 0.12614 Eigenvalues --- 0.17425 0.18015 0.19612 0.19852 0.22185 Eigenvalues --- 0.23007 0.23863 0.24777 0.25532 0.26829 Eigenvalues --- 0.27085 0.29643 0.30014 0.31805 0.32109 Eigenvalues --- 0.33359 0.33492 0.33692 0.33894 0.33941 Eigenvalues --- 0.34039 0.34183 0.34442 0.35100 0.35943 Eigenvalues --- 0.36039 0.39408 0.53347 Angle between quadratic step and forces= 48.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93694 -0.00001 0.00000 -0.00007 -0.00007 2.93687 R2 2.93740 0.00002 0.00000 0.00012 0.00012 2.93752 R3 2.06892 0.00000 0.00000 0.00001 0.00001 2.06892 R4 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R5 2.93146 0.00000 0.00000 -0.00001 -0.00001 2.93146 R6 2.06744 0.00001 0.00000 0.00003 0.00003 2.06746 R7 2.86203 -0.00001 0.00000 -0.00003 -0.00003 2.86200 R8 2.93694 -0.00001 0.00000 -0.00007 -0.00007 2.93687 R9 2.93146 0.00000 0.00000 -0.00001 -0.00001 2.93146 R10 2.06744 0.00001 0.00000 0.00003 0.00003 2.06746 R11 2.86203 -0.00001 0.00000 -0.00003 -0.00003 2.86200 R12 2.06892 0.00000 0.00000 0.00001 0.00001 2.06892 R13 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R14 2.06794 0.00000 0.00000 0.00001 0.00001 2.06795 R15 2.93816 0.00001 0.00000 0.00006 0.00006 2.93822 R16 2.69856 0.00000 0.00000 -0.00002 -0.00002 2.69854 R17 2.06794 0.00000 0.00000 0.00001 0.00001 2.06795 R18 2.69856 0.00000 0.00000 -0.00002 -0.00002 2.69854 R19 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R20 2.53134 0.00001 0.00000 0.00004 0.00004 2.53139 R21 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R22 2.66932 0.00001 0.00000 0.00004 0.00004 2.66936 R23 2.66932 0.00001 0.00000 0.00004 0.00004 2.66936 R24 2.08349 -0.00001 0.00000 -0.00004 -0.00004 2.08345 R25 2.07264 0.00000 0.00000 -0.00002 -0.00002 2.07262 A1 1.91092 0.00000 0.00000 -0.00002 -0.00002 1.91089 A2 1.90248 0.00000 0.00000 0.00003 0.00003 1.90250 A3 1.90199 0.00001 0.00000 0.00008 0.00008 1.90208 A4 1.94457 0.00000 0.00000 -0.00001 -0.00001 1.94456 A5 1.93637 0.00000 0.00000 -0.00007 -0.00007 1.93630 A6 1.86645 0.00000 0.00000 0.00001 0.00001 1.86646 A7 1.89989 0.00001 0.00000 0.00006 0.00006 1.89995 A8 1.93275 0.00000 0.00000 -0.00002 -0.00002 1.93273 A9 1.88605 0.00000 0.00000 0.00001 0.00001 1.88607 A10 1.91865 0.00000 0.00000 -0.00003 -0.00003 1.91862 A11 1.85612 0.00000 0.00000 -0.00001 -0.00001 1.85611 A12 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A13 1.89989 0.00001 0.00000 0.00006 0.00006 1.89995 A14 1.93275 0.00000 0.00000 -0.00002 -0.00002 1.93273 A15 1.88605 0.00000 0.00000 0.00001 0.00001 1.88607 A16 1.91865 0.00000 0.00000 -0.00003 -0.00003 1.91862 A17 1.85612 0.00000 0.00000 -0.00001 -0.00001 1.85611 A18 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A19 1.91092 0.00000 0.00000 -0.00002 -0.00002 1.91089 A20 1.94457 0.00000 0.00000 -0.00001 -0.00001 1.94456 A21 1.93637 0.00000 0.00000 -0.00007 -0.00007 1.93630 A22 1.90248 0.00000 0.00000 0.00003 0.00003 1.90250 A23 1.90199 0.00001 0.00000 0.00008 0.00008 1.90208 A24 1.86645 0.00000 0.00000 0.00001 0.00001 1.86646 A25 1.91033 0.00000 0.00000 -0.00003 -0.00003 1.91030 A26 1.91144 0.00000 0.00000 -0.00002 -0.00002 1.91142 A27 1.98819 0.00001 0.00000 0.00006 0.00006 1.98825 A28 1.95303 0.00000 0.00000 -0.00001 -0.00001 1.95302 A29 1.86931 0.00000 0.00000 0.00001 0.00001 1.86932 A30 1.83115 0.00000 0.00000 -0.00002 -0.00002 1.83113 A31 1.91144 0.00000 0.00000 -0.00002 -0.00002 1.91142 A32 1.91033 0.00000 0.00000 -0.00003 -0.00003 1.91030 A33 1.98819 0.00001 0.00000 0.00007 0.00007 1.98825 A34 1.95303 0.00000 0.00000 -0.00001 -0.00001 1.95303 A35 1.83115 0.00000 0.00000 -0.00002 -0.00002 1.83113 A36 1.86931 0.00000 0.00000 0.00001 0.00001 1.86932 A37 2.12384 0.00002 0.00000 0.00017 0.00017 2.12401 A38 1.99684 0.00000 0.00000 -0.00001 -0.00001 1.99683 A39 2.16240 -0.00002 0.00000 -0.00016 -0.00016 2.16225 A40 1.99684 0.00000 0.00000 -0.00001 -0.00001 1.99683 A41 2.12384 0.00002 0.00000 0.00017 0.00017 2.12401 A42 2.16240 -0.00002 0.00000 -0.00016 -0.00016 2.16225 A43 1.90397 0.00001 0.00000 0.00004 0.00004 1.90401 A44 1.90397 0.00001 0.00000 0.00004 0.00004 1.90401 A45 1.89035 -0.00002 0.00000 -0.00008 -0.00008 1.89027 A46 1.92839 0.00000 0.00000 -0.00002 -0.00002 1.92838 A47 1.90340 0.00001 0.00000 0.00002 0.00002 1.90341 A48 1.92839 0.00000 0.00000 -0.00002 -0.00002 1.92838 A49 1.90340 0.00001 0.00000 0.00002 0.00002 1.90341 A50 1.90950 0.00000 0.00000 0.00008 0.00008 1.90958 D1 -1.05257 0.00000 0.00000 0.00000 0.00000 -1.05257 D2 3.11942 0.00000 0.00000 0.00002 0.00002 3.11944 D3 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D4 1.07863 0.00000 0.00000 -0.00002 -0.00002 1.07861 D5 -1.03256 0.00000 0.00000 0.00000 0.00000 -1.03256 D6 3.08753 0.00000 0.00000 0.00001 0.00001 3.08754 D7 3.10983 0.00000 0.00000 0.00005 0.00005 3.10988 D8 0.99863 0.00000 0.00000 0.00007 0.00007 0.99870 D9 -1.16446 0.00000 0.00000 0.00008 0.00008 -1.16438 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10579 0.00000 0.00000 0.00001 0.00001 2.10580 D12 -2.09994 0.00000 0.00000 -0.00004 -0.00004 -2.09998 D13 -2.10579 0.00000 0.00000 -0.00001 -0.00001 -2.10580 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07745 0.00000 0.00000 -0.00005 -0.00005 2.07740 D16 2.09994 0.00000 0.00000 0.00004 0.00004 2.09998 D17 -2.07745 0.00000 0.00000 0.00005 0.00005 -2.07741 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.08324 0.00000 0.00000 -0.00004 -0.00004 -3.08327 D20 1.05289 0.00000 0.00000 0.00001 0.00001 1.05290 D21 -0.99135 0.00000 0.00000 0.00000 0.00000 -0.99134 D22 -0.96341 0.00000 0.00000 -0.00005 -0.00005 -0.96346 D23 -3.11047 0.00000 0.00000 -0.00001 -0.00001 -3.11048 D24 1.12848 0.00000 0.00000 -0.00001 -0.00001 1.12847 D25 1.17175 0.00000 0.00000 -0.00007 -0.00007 1.17167 D26 -0.97531 0.00000 0.00000 -0.00003 -0.00003 -0.97534 D27 -3.01955 0.00000 0.00000 -0.00003 -0.00003 -3.01958 D28 -1.00824 0.00000 0.00000 -0.00003 -0.00003 -1.00827 D29 2.11838 0.00000 0.00000 0.00001 0.00001 2.11840 D30 1.02924 0.00000 0.00000 0.00004 0.00004 1.02928 D31 -2.12732 0.00000 0.00000 0.00008 0.00008 -2.12724 D32 3.13305 0.00000 0.00000 -0.00001 -0.00001 3.13305 D33 -0.02351 0.00000 0.00000 0.00003 0.00003 -0.02348 D34 1.05257 0.00000 0.00000 0.00000 0.00000 1.05257 D35 -1.07863 0.00000 0.00000 0.00002 0.00002 -1.07861 D36 -3.10983 0.00000 0.00000 -0.00005 -0.00005 -3.10988 D37 -3.11942 0.00000 0.00000 -0.00002 -0.00002 -3.11944 D38 1.03256 0.00000 0.00000 0.00000 0.00000 1.03256 D39 -0.99863 0.00000 0.00000 -0.00007 -0.00007 -0.99870 D40 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D41 -3.08753 0.00000 0.00000 -0.00001 -0.00001 -3.08754 D42 1.16446 0.00000 0.00000 -0.00008 -0.00008 1.16438 D43 -1.05289 0.00000 0.00000 0.00000 0.00000 -1.05290 D44 3.08323 0.00000 0.00000 0.00004 0.00004 3.08327 D45 0.99135 0.00000 0.00000 0.00000 0.00000 0.99134 D46 3.11047 0.00000 0.00000 0.00001 0.00001 3.11048 D47 0.96341 0.00000 0.00000 0.00005 0.00005 0.96346 D48 -1.12848 0.00000 0.00000 0.00001 0.00001 -1.12847 D49 0.97531 0.00000 0.00000 0.00003 0.00003 0.97534 D50 -1.17175 0.00000 0.00000 0.00007 0.00007 -1.17167 D51 3.01955 0.00000 0.00000 0.00003 0.00003 3.01958 D52 -2.11838 0.00000 0.00000 -0.00001 -0.00001 -2.11840 D53 1.00824 0.00000 0.00000 0.00003 0.00003 1.00827 D54 2.12733 0.00000 0.00000 -0.00008 -0.00008 2.12724 D55 -1.02924 0.00000 0.00000 -0.00004 -0.00004 -1.02928 D56 0.02351 0.00000 0.00000 -0.00003 -0.00003 0.02348 D57 -3.13305 0.00000 0.00000 0.00001 0.00001 -3.13305 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.12155 0.00000 0.00000 -0.00006 -0.00006 2.12149 D60 -2.14066 -0.00001 0.00000 -0.00006 -0.00006 -2.14072 D61 -2.12155 0.00000 0.00000 0.00006 0.00006 -2.12149 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.02097 0.00000 0.00000 0.00000 0.00000 2.02097 D64 2.14067 0.00001 0.00000 0.00005 0.00005 2.14072 D65 -2.02097 0.00000 0.00000 0.00000 0.00000 -2.02097 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 1.88926 0.00000 0.00000 -0.00009 -0.00009 1.88918 D68 -2.27904 0.00000 0.00000 -0.00007 -0.00007 -2.27912 D69 -0.20092 0.00000 0.00000 -0.00008 -0.00008 -0.20101 D70 -1.88927 0.00000 0.00000 0.00009 0.00009 -1.88918 D71 0.20092 0.00000 0.00000 0.00009 0.00009 0.20101 D72 2.27904 0.00000 0.00000 0.00008 0.00008 2.27912 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12624 0.00000 0.00000 -0.00005 -0.00005 -3.12629 D75 3.12624 0.00000 0.00000 0.00005 0.00005 3.12629 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33558 0.00000 0.00000 0.00013 0.00013 0.33571 D78 -1.77883 0.00001 0.00000 0.00021 0.00021 -1.77862 D79 2.40493 0.00000 0.00000 0.00011 0.00011 2.40504 D80 -0.33558 0.00000 0.00000 -0.00013 -0.00013 -0.33571 D81 1.77883 -0.00001 0.00000 -0.00021 -0.00021 1.77862 D82 -2.40493 0.00000 0.00000 -0.00011 -0.00011 -2.40504 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.578009D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5542 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5544 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5513 -DE/DX = 0.0 ! ! R6 R(2,14) 1.094 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5542 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5513 -DE/DX = 0.0 ! ! R10 R(3,13) 1.094 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5145 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0948 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0943 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5548 -DE/DX = 0.0 ! ! R16 R(9,19) 1.428 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0943 -DE/DX = 0.0 ! ! R18 R(11,20) 1.428 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3395 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0869 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4125 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4125 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1025 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.4875 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.004 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.9763 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.4159 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9457 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.94 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.8556 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.7386 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.063 -DE/DX = 0.0 ! ! A10 A(9,2,14) 109.9306 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.3477 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.741 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.8556 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.7386 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.063 -DE/DX = 0.0 ! ! A16 A(11,3,13) 109.9307 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.3477 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.741 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4875 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.4159 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9457 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.004 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.9763 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.94 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.4538 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.5174 -DE/DX = 0.0 ! ! A27 A(2,9,19) 113.9148 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.9005 -DE/DX = 0.0 ! ! A29 A(10,9,19) 107.1034 -DE/DX = 0.0 ! ! A30 A(11,9,19) 104.9173 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.5174 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.4538 -DE/DX = 0.0 ! ! A33 A(3,11,20) 113.9148 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.9005 -DE/DX = 0.0 ! ! A35 A(9,11,20) 104.9173 -DE/DX = 0.0 ! ! A36 A(12,11,20) 107.1035 -DE/DX = 0.0 ! ! A37 A(3,15,16) 121.6871 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.4104 -DE/DX = 0.0 ! ! A39 A(16,15,17) 123.8965 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.4104 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.6871 -DE/DX = 0.0 ! ! A42 A(15,17,18) 123.8965 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.0896 -DE/DX = 0.0 ! ! A44 A(11,20,21) 109.0896 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3093 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4888 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0567 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4887 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0567 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.4065 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -60.3076 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.7298 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 54.794 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 61.8011 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -59.1616 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 176.9026 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 178.18 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.2173 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -66.7185 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.6529 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.3179 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.6528 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 119.0293 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.3179 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -119.0292 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -176.6564 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 60.3262 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -56.8 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -55.1995 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -178.2169 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) 64.6569 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 67.1361 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -55.8813 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) -173.0075 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -57.7677 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 121.3745 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 58.9711 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -121.8867 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 179.5108 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -1.347 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 60.3076 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -61.8011 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -178.18 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.7297 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 59.1616 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -57.2173 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -54.794 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -176.9026 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 66.7185 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -60.3262 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.6563 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) 56.7999 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 178.2169 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 55.1994 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) -64.6569 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 55.8812 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -67.1362 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) 173.0074 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -121.3745 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 57.7677 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 121.8867 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -58.9711 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 1.347 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.5108 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 121.5559 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) -122.6509 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -121.5558 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0001 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) 115.7933 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) 122.6511 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) -115.793 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) 0.0001 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) 108.2469 -DE/DX = 0.0 ! ! D68 D(10,9,19,21) -130.5795 -DE/DX = 0.0 ! ! D69 D(11,9,19,21) -11.512 -DE/DX = 0.0 ! ! D70 D(3,11,20,21) -108.247 -DE/DX = 0.0 ! ! D71 D(9,11,20,21) 11.5119 -DE/DX = 0.0 ! ! D72 D(12,11,20,21) 130.5793 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) 0.0 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) -179.1206 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) 179.1206 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 19.2272 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -101.9194 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 137.7924 -DE/DX = 0.0 ! ! D80 D(11,20,21,19) -19.2271 -DE/DX = 0.0 ! ! D81 D(11,20,21,22) 101.9195 -DE/DX = 0.0 ! ! 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LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 12 minutes 8.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 12:39:05 2018.