Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6524. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_guessts_ts berny_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.64188 -0.6899 -1.00177 C -1.131 -1.36314 0.11341 C -1.13099 1.3631 0.11311 C 0.64175 0.68948 -1.00206 H 0.31392 -1.43751 -1.69627 H 0.31391 1.43675 -1.69693 C -0.69445 -0.77003 1.42739 H -1.3902 -1.14094 2.2098 H 0.30529 -1.15953 1.70695 C -0.69468 0.77024 1.4273 H -1.39081 1.14104 2.20943 H 0.30487 1.16005 1.70709 H -0.95884 2.43597 0.02088 H -0.95902 -2.43607 0.02142 C -2.02392 0.7144 -0.6998 H -2.59568 1.24047 -1.4577 C -2.02398 -0.71453 -0.69962 H -2.59595 -1.24074 -1.45726 C 2.37971 0.00021 0.34626 H 3.41288 0.00037 -0.02598 H 2.26285 0.00022 1.43735 O 1.69919 1.16494 -0.19527 O 1.69967 -1.16483 -0.19525 Add virtual bond connecting atoms C1 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C4 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H5 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms H6 and C3 Dist= 4.38D+00. Add virtual bond connecting atoms H21 and H9 Dist= 4.33D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3794 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0718 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.3169 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5063 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0905 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.3708 calculate D2E/DX2 analytically ! ! R9 R(3,4) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,6) 2.3172 calculate D2E/DX2 analytically ! ! R11 R(3,10) 1.5063 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.0905 calculate D2E/DX2 analytically ! ! R13 R(3,15) 1.3708 calculate D2E/DX2 analytically ! ! R14 R(4,6) 1.0718 calculate D2E/DX2 analytically ! ! R15 R(4,22) 1.4125 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.1108 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.1088 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.5403 calculate D2E/DX2 analytically ! ! R19 R(9,21) 2.2912 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.1108 calculate D2E/DX2 analytically ! ! R21 R(10,12) 1.1088 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.0854 calculate D2E/DX2 analytically ! ! R23 R(15,17) 1.4289 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0854 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.0973 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.4536 calculate D2E/DX2 analytically ! ! R28 R(19,23) 1.4536 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.8214 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 102.1908 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 134.2145 calculate D2E/DX2 analytically ! ! A4 A(4,1,23) 109.6604 calculate D2E/DX2 analytically ! ! A5 A(5,1,23) 111.3838 calculate D2E/DX2 analytically ! ! A6 A(1,2,7) 95.0561 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 97.5412 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 94.5609 calculate D2E/DX2 analytically ! ! A9 A(5,2,7) 120.8798 calculate D2E/DX2 analytically ! ! A10 A(5,2,14) 78.7077 calculate D2E/DX2 analytically ! ! A11 A(5,2,17) 87.6039 calculate D2E/DX2 analytically ! ! A12 A(7,2,14) 114.5369 calculate D2E/DX2 analytically ! ! A13 A(7,2,17) 121.3231 calculate D2E/DX2 analytically ! ! A14 A(14,2,17) 121.2143 calculate D2E/DX2 analytically ! ! A15 A(4,3,10) 95.0677 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 97.5366 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 94.5533 calculate D2E/DX2 analytically ! ! A18 A(6,3,10) 120.8907 calculate D2E/DX2 analytically ! ! A19 A(6,3,13) 78.7099 calculate D2E/DX2 analytically ! ! A20 A(6,3,15) 87.5921 calculate D2E/DX2 analytically ! ! A21 A(10,3,13) 114.5376 calculate D2E/DX2 analytically ! ! A22 A(10,3,15) 121.3208 calculate D2E/DX2 analytically ! ! A23 A(13,3,15) 121.2163 calculate D2E/DX2 analytically ! ! A24 A(1,4,3) 107.828 calculate D2E/DX2 analytically ! ! A25 A(1,4,6) 134.2173 calculate D2E/DX2 analytically ! ! A26 A(1,4,22) 109.6585 calculate D2E/DX2 analytically ! ! A27 A(3,4,22) 102.1602 calculate D2E/DX2 analytically ! ! A28 A(6,4,22) 111.3841 calculate D2E/DX2 analytically ! ! A29 A(2,7,8) 107.5444 calculate D2E/DX2 analytically ! ! A30 A(2,7,9) 110.0565 calculate D2E/DX2 analytically ! ! A31 A(2,7,10) 113.1824 calculate D2E/DX2 analytically ! ! A32 A(8,7,9) 105.6567 calculate D2E/DX2 analytically ! ! A33 A(8,7,10) 109.5037 calculate D2E/DX2 analytically ! ! A34 A(9,7,10) 110.5756 calculate D2E/DX2 analytically ! ! A35 A(7,9,21) 124.2556 calculate D2E/DX2 analytically ! ! A36 A(3,10,7) 113.1838 calculate D2E/DX2 analytically ! ! A37 A(3,10,11) 107.5423 calculate D2E/DX2 analytically ! ! A38 A(3,10,12) 110.0548 calculate D2E/DX2 analytically ! ! A39 A(7,10,11) 109.5041 calculate D2E/DX2 analytically ! ! A40 A(7,10,12) 110.5741 calculate D2E/DX2 analytically ! ! A41 A(11,10,12) 105.6605 calculate D2E/DX2 analytically ! ! A42 A(3,15,16) 121.8622 calculate D2E/DX2 analytically ! ! A43 A(3,15,17) 118.2422 calculate D2E/DX2 analytically ! ! A44 A(16,15,17) 118.9963 calculate D2E/DX2 analytically ! ! A45 A(2,17,15) 118.2428 calculate D2E/DX2 analytically ! ! A46 A(2,17,18) 121.863 calculate D2E/DX2 analytically ! ! A47 A(15,17,18) 118.996 calculate D2E/DX2 analytically ! ! A48 A(20,19,21) 115.9263 calculate D2E/DX2 analytically ! ! A49 A(20,19,22) 108.3034 calculate D2E/DX2 analytically ! ! A50 A(20,19,23) 108.2992 calculate D2E/DX2 analytically ! ! A51 A(21,19,22) 108.6971 calculate D2E/DX2 analytically ! ! A52 A(21,19,23) 108.6993 calculate D2E/DX2 analytically ! ! A53 A(22,19,23) 106.5229 calculate D2E/DX2 analytically ! ! A54 A(9,21,19) 102.0033 calculate D2E/DX2 analytically ! ! A55 A(4,22,19) 107.071 calculate D2E/DX2 analytically ! ! A56 A(1,23,19) 107.0727 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -63.6768 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -179.2873 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 58.37 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,7) 51.8548 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,14) -63.7557 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,17) 173.9015 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0106 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -96.9078 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,22) 110.489 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,3) 96.899 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,6) -0.0194 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,22) -152.6226 calculate D2E/DX2 analytically ! ! D13 D(23,1,4,3) -110.5011 calculate D2E/DX2 analytically ! ! D14 D(23,1,4,6) 152.5805 calculate D2E/DX2 analytically ! ! D15 D(23,1,4,22) -0.0227 calculate D2E/DX2 analytically ! ! D16 D(2,1,23,19) -113.4237 calculate D2E/DX2 analytically ! ! D17 D(4,1,23,19) 0.761 calculate D2E/DX2 analytically ! ! D18 D(5,1,23,19) 160.0149 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) -170.7539 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,9) -56.1253 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,10) 68.1618 calculate D2E/DX2 analytically ! ! D22 D(5,2,7,8) -161.3514 calculate D2E/DX2 analytically ! ! D23 D(5,2,7,9) -46.7227 calculate D2E/DX2 analytically ! ! D24 D(5,2,7,10) 77.5643 calculate D2E/DX2 analytically ! ! D25 D(14,2,7,8) -70.08 calculate D2E/DX2 analytically ! ! D26 D(14,2,7,9) 44.5487 calculate D2E/DX2 analytically ! ! D27 D(14,2,7,10) 168.8357 calculate D2E/DX2 analytically ! ! D28 D(17,2,7,8) 90.776 calculate D2E/DX2 analytically ! ! D29 D(17,2,7,9) -154.5953 calculate D2E/DX2 analytically ! ! D30 D(17,2,7,10) -30.3083 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -66.9556 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 102.0825 calculate D2E/DX2 analytically ! ! D33 D(5,2,17,15) -93.3707 calculate D2E/DX2 analytically ! ! D34 D(5,2,17,18) 75.6674 calculate D2E/DX2 analytically ! ! D35 D(7,2,17,15) 31.7897 calculate D2E/DX2 analytically ! ! D36 D(7,2,17,18) -159.1722 calculate D2E/DX2 analytically ! ! D37 D(14,2,17,15) -168.6258 calculate D2E/DX2 analytically ! ! D38 D(14,2,17,18) 0.4122 calculate D2E/DX2 analytically ! ! D39 D(10,3,4,1) 63.653 calculate D2E/DX2 analytically ! ! D40 D(10,3,4,22) -51.8649 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,1) 179.2656 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,22) 63.7477 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -58.3919 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,22) -173.9098 calculate D2E/DX2 analytically ! ! D45 D(4,3,10,7) -68.1316 calculate D2E/DX2 analytically ! ! D46 D(4,3,10,11) 170.7841 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,12) 56.1531 calculate D2E/DX2 analytically ! ! D48 D(6,3,10,7) -77.5265 calculate D2E/DX2 analytically ! ! D49 D(6,3,10,11) 161.3893 calculate D2E/DX2 analytically ! ! D50 D(6,3,10,12) 46.7583 calculate D2E/DX2 analytically ! ! D51 D(13,3,10,7) -168.8062 calculate D2E/DX2 analytically ! ! D52 D(13,3,10,11) 70.1096 calculate D2E/DX2 analytically ! ! D53 D(13,3,10,12) -44.5214 calculate D2E/DX2 analytically ! ! D54 D(15,3,10,7) 30.3363 calculate D2E/DX2 analytically ! ! D55 D(15,3,10,11) -90.7479 calculate D2E/DX2 analytically ! ! D56 D(15,3,10,12) 154.6211 calculate D2E/DX2 analytically ! ! D57 D(4,3,15,16) -102.0691 calculate D2E/DX2 analytically ! ! D58 D(4,3,15,17) 66.9629 calculate D2E/DX2 analytically ! ! D59 D(6,3,15,16) -75.6584 calculate D2E/DX2 analytically ! ! D60 D(6,3,15,17) 93.3736 calculate D2E/DX2 analytically ! ! D61 D(10,3,15,16) 159.1771 calculate D2E/DX2 analytically ! ! D62 D(10,3,15,17) -31.7909 calculate D2E/DX2 analytically ! ! D63 D(13,3,15,16) -0.4087 calculate D2E/DX2 analytically ! ! D64 D(13,3,15,17) 168.6233 calculate D2E/DX2 analytically ! ! D65 D(1,4,22,19) -0.7251 calculate D2E/DX2 analytically ! ! D66 D(3,4,22,19) 113.4514 calculate D2E/DX2 analytically ! ! D67 D(6,4,22,19) -159.9824 calculate D2E/DX2 analytically ! ! D68 D(2,7,9,21) 101.2326 calculate D2E/DX2 analytically ! ! D69 D(8,7,9,21) -142.9442 calculate D2E/DX2 analytically ! ! D70 D(10,7,9,21) -24.5477 calculate D2E/DX2 analytically ! ! D71 D(2,7,10,3) -0.0184 calculate D2E/DX2 analytically ! ! D72 D(2,7,10,11) 119.9511 calculate D2E/DX2 analytically ! ! D73 D(2,7,10,12) -124.0197 calculate D2E/DX2 analytically ! ! D74 D(8,7,10,3) -119.9894 calculate D2E/DX2 analytically ! ! D75 D(8,7,10,11) -0.0199 calculate D2E/DX2 analytically ! ! D76 D(8,7,10,12) 116.0094 calculate D2E/DX2 analytically ! ! D77 D(9,7,10,3) 123.9853 calculate D2E/DX2 analytically ! ! D78 D(9,7,10,11) -116.0452 calculate D2E/DX2 analytically ! ! D79 D(9,7,10,12) -0.016 calculate D2E/DX2 analytically ! ! D80 D(7,9,21,19) -70.3593 calculate D2E/DX2 analytically ! ! D81 D(3,15,17,2) -0.0057 calculate D2E/DX2 analytically ! ! D82 D(3,15,17,18) -169.3652 calculate D2E/DX2 analytically ! ! D83 D(16,15,17,2) 169.3477 calculate D2E/DX2 analytically ! ! D84 D(16,15,17,18) -0.0118 calculate D2E/DX2 analytically ! ! D85 D(20,19,21,9) -148.8459 calculate D2E/DX2 analytically ! ! D86 D(22,19,21,9) 88.9343 calculate D2E/DX2 analytically ! ! D87 D(23,19,21,9) -26.6298 calculate D2E/DX2 analytically ! ! D88 D(20,19,22,4) 117.4639 calculate D2E/DX2 analytically ! ! D89 D(21,19,22,4) -115.801 calculate D2E/DX2 analytically ! ! D90 D(23,19,22,4) 1.1633 calculate D2E/DX2 analytically ! ! D91 D(20,19,23,1) -117.48 calculate D2E/DX2 analytically ! ! D92 D(21,19,23,1) 115.7863 calculate D2E/DX2 analytically ! ! D93 D(22,19,23,1) -1.1765 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641884 -0.689897 -1.001768 2 6 0 -1.131003 -1.363141 0.113407 3 6 0 -1.130992 1.363103 0.113113 4 6 0 0.641752 0.689483 -1.002061 5 1 0 0.313921 -1.437509 -1.696265 6 1 0 0.313907 1.436753 -1.696931 7 6 0 -0.694449 -0.770033 1.427389 8 1 0 -1.390196 -1.140943 2.209804 9 1 0 0.305294 -1.159531 1.706946 10 6 0 -0.694683 0.770244 1.427298 11 1 0 -1.390811 1.141041 2.209425 12 1 0 0.304874 1.160051 1.707091 13 1 0 -0.958839 2.435973 0.020878 14 1 0 -0.959019 -2.436073 0.021423 15 6 0 -2.023915 0.714400 -0.699801 16 1 0 -2.595677 1.240474 -1.457695 17 6 0 -2.023981 -0.714527 -0.699616 18 1 0 -2.595952 -1.240742 -1.457263 19 6 0 2.379706 0.000207 0.346264 20 1 0 3.412880 0.000368 -0.025975 21 1 0 2.262854 0.000222 1.437351 22 8 0 1.699191 1.164937 -0.195271 23 8 0 1.699666 -1.164827 -0.195246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.932722 2.726244 0.000000 4 C 1.379380 2.932609 2.200000 0.000000 5 H 1.071825 2.316948 3.633875 2.261302 0.000000 6 H 2.261296 3.633799 2.317200 1.071792 2.874262 7 C 2.773628 1.506289 2.543258 3.133344 3.349559 8 H 3.827138 2.124013 3.276209 4.218453 4.271925 9 H 2.769653 2.154941 3.311632 3.297086 3.414556 10 C 3.133494 2.543229 1.506297 2.773872 3.955768 11 H 4.218524 3.275930 2.123992 3.827383 4.980908 12 H 3.297545 3.311808 2.154926 2.770275 4.281382 13 H 3.657756 3.804138 1.090502 2.580411 4.424066 14 H 2.580492 1.090515 3.804171 3.657744 2.359652 15 C 3.028154 2.403076 1.370750 2.682865 3.330035 16 H 3.796841 3.375269 2.151227 3.315440 3.961599 17 C 2.683047 1.370809 2.403020 3.028011 2.642309 18 H 3.315794 2.151293 3.375233 3.796802 2.926295 19 C 2.305094 3.773330 3.773174 2.305117 3.241361 20 H 3.017790 4.746099 4.745858 3.017743 3.802750 21 H 3.008839 3.889711 3.889633 3.008951 3.960424 22 O 2.282267 3.807422 2.853823 1.412496 3.308275 23 O 1.412423 2.854344 3.807642 2.282235 2.060996 6 7 8 9 10 6 H 0.000000 7 C 3.955763 0.000000 8 H 4.981070 1.110771 0.000000 9 H 4.281021 1.108759 1.768586 0.000000 10 C 3.349969 1.540277 2.179149 2.191390 0.000000 11 H 4.272368 2.179152 2.281984 2.902049 1.110769 12 H 3.415262 2.191370 2.901819 2.319582 1.108760 13 H 2.359913 3.510933 4.215661 4.167554 2.196007 14 H 4.424010 2.196002 2.579203 2.463541 3.510958 15 C 2.642248 2.914783 3.508518 3.837872 2.508889 16 H 2.925994 3.997564 4.535954 4.918395 3.486844 17 C 3.329919 2.508961 3.008029 3.378623 2.914677 18 H 3.961527 3.486904 3.861501 4.293721 3.997447 19 C 3.241271 3.348512 4.357427 2.738546 3.348650 20 H 3.802490 4.424470 5.419487 3.742388 4.424566 21 H 3.960523 3.055983 3.904320 2.291233 3.056151 22 O 2.061038 3.479461 4.543763 3.311273 2.918758 23 O 3.308112 2.919006 3.915620 2.358524 3.479951 11 12 13 14 15 11 H 0.000000 12 H 1.768629 0.000000 13 H 2.579377 2.463384 0.000000 14 H 4.215393 4.167854 4.872046 0.000000 15 C 3.007730 3.378608 2.148855 3.402888 0.000000 16 H 3.861264 4.293662 2.508911 4.287591 1.085389 17 C 3.508070 3.837948 3.402835 2.148898 1.428927 18 H 4.535400 4.918509 4.287572 2.508960 2.173374 19 C 4.357714 2.738981 4.145445 4.145849 4.582161 20 H 5.419741 3.742737 5.004627 5.005197 5.524728 21 H 3.904719 2.291648 4.280022 4.280286 4.842918 22 O 3.915514 2.358628 2.954213 4.481106 3.784052 23 O 4.544284 3.312007 4.481085 2.954931 4.201324 16 17 18 19 20 16 H 0.000000 17 C 2.173373 0.000000 18 H 2.481216 1.085395 0.000000 19 C 5.435712 4.582267 5.435976 0.000000 20 H 6.300035 5.524882 6.300397 1.098185 0.000000 21 H 5.790064 4.842979 5.790231 1.097326 1.861151 22 O 4.477199 4.201043 5.082142 1.453601 2.078849 23 O 5.082246 3.784535 4.477810 1.453613 2.078806 21 22 23 21 H 0.000000 22 O 2.083202 0.000000 23 O 2.083241 2.329764 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 -0.641884 0.689897 -1.001768 2 6 0 1.131003 1.363141 0.113407 3 6 0 1.130992 -1.363103 0.113113 4 6 0 -0.641752 -0.689483 -1.002061 5 1 0 -0.313921 1.437509 -1.696265 6 1 0 -0.313907 -1.436753 -1.696931 7 6 0 0.694449 0.770033 1.427389 8 1 0 1.390196 1.140943 2.209804 9 1 0 -0.305294 1.159531 1.706946 10 6 0 0.694683 -0.770244 1.427298 11 1 0 1.390811 -1.141041 2.209425 12 1 0 -0.304874 -1.160051 1.707091 13 1 0 0.958839 -2.435973 0.020878 14 1 0 0.959019 2.436073 0.021423 15 6 0 2.023915 -0.714400 -0.699801 16 1 0 2.595677 -1.240474 -1.457695 17 6 0 2.023981 0.714527 -0.699616 18 1 0 2.595952 1.240742 -1.457263 19 6 0 -2.379706 -0.000207 0.346264 20 1 0 -3.412880 -0.000368 -0.025975 21 1 0 -2.262854 -0.000222 1.437351 22 8 0 -1.699191 -1.164937 -0.195271 23 8 0 -1.699666 1.164827 -0.195246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9005569 1.0917395 1.0149508 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.212984804922 1.303716367893 -1.893067237825 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.137286114892 2.575963081980 0.214308102416 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.137265225611 -2.575891449443 0.213752522933 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.212735412830 -1.302934065292 -1.893620927582 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.593224525151 2.716498289246 -3.205476367936 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.593198176833 -2.715069724914 -3.206734925540 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 1.312318590422 1.455151411136 2.697374225957 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 2.627089892116 2.156069704979 4.175924298219 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -0.576921868233 2.191195997955 3.225660394488 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 1.312760728543 -1.455550287655 2.697202260879 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 2.628251988063 -2.156255094671 4.175208092015 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -0.576128270292 -2.192178724832 3.225934404778 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.811943162400 -4.603321919172 0.039453633066 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 1.812283495913 4.603510727642 0.040483533808 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 3.824645177706 -1.350020471365 -1.322432306656 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 4.905118751158 -2.344156278451 -2.754644404413 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 3.824769953247 1.350260222518 -1.322082707321 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 4.905638518944 2.344662438073 -2.753828042724 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 -4.496992478520 -0.000391130109 0.654344060541 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -6.449408386144 -0.000695337250 -0.049085705438 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -4.276174200440 -0.000419480386 2.716199677693 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.211005542902 -2.201411874399 -0.369008780831 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.211903075398 2.201204039875 -0.368961537678 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1361005115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784762945244E-02 A.U. after 18 cycles NFock= 17 Conv=0.27D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.01D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.43D-04 Max=7.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=4.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.69D-06 Max=8.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.55D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.53D-07 Max=3.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=8.12D-08 Max=1.02D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.33D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.94D-09 Max=1.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17262 -1.08437 -1.06300 -0.97339 -0.94829 Alpha occ. eigenvalues -- -0.94732 -0.87421 -0.80671 -0.78753 -0.76309 Alpha occ. eigenvalues -- -0.65839 -0.64664 -0.62575 -0.59778 -0.57425 Alpha occ. eigenvalues -- -0.57102 -0.55776 -0.52675 -0.50681 -0.50196 Alpha occ. eigenvalues -- -0.48984 -0.48872 -0.47545 -0.46293 -0.43244 Alpha occ. eigenvalues -- -0.42549 -0.42228 -0.39436 -0.31123 -0.30375 Alpha virt. eigenvalues -- 0.01587 0.01744 0.05808 0.07791 0.08451 Alpha virt. eigenvalues -- 0.10753 0.15037 0.15313 0.15870 0.16916 Alpha virt. eigenvalues -- 0.17711 0.17763 0.18338 0.18445 0.19846 Alpha virt. eigenvalues -- 0.20438 0.20838 0.20865 0.21618 0.21745 Alpha virt. eigenvalues -- 0.22332 0.23067 0.23403 0.23762 0.23978 Alpha virt. eigenvalues -- 0.24098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17262 -1.08437 -1.06300 -0.97339 -0.94829 1 1 C 1S 0.29694 0.07960 -0.15723 0.38144 -0.07893 2 1PX -0.12995 0.09647 0.11309 0.00895 -0.04871 3 1PY -0.07267 -0.01757 -0.11427 -0.08798 -0.05650 4 1PZ 0.10654 -0.00897 -0.08533 -0.04879 0.00146 5 2 C 1S 0.07336 0.35335 -0.04601 -0.02051 -0.45514 6 1PX -0.01728 0.03506 0.01376 0.01728 -0.03250 7 1PY -0.02493 -0.10953 -0.00222 0.00526 -0.01521 8 1PZ 0.00057 0.00262 0.00298 -0.12378 0.00464 9 3 C 1S 0.07336 0.35343 0.04584 -0.02044 0.45613 10 1PX -0.01728 0.03508 -0.01379 0.01728 0.03483 11 1PY 0.02493 0.10953 -0.00227 -0.00523 -0.01464 12 1PZ 0.00057 0.00263 -0.00299 -0.12379 -0.00729 13 4 C 1S 0.29688 0.07969 0.15722 0.38146 0.07518 14 1PX -0.12990 0.09640 -0.11309 0.00894 0.04889 15 1PY 0.07263 0.01752 -0.11430 0.08798 -0.05733 16 1PZ 0.10656 -0.00891 0.08535 -0.04873 -0.00144 17 5 H 1S 0.07239 0.05529 -0.06686 0.16530 -0.07491 18 6 H 1S 0.07237 0.05532 0.06684 0.16532 0.07356 19 7 C 1S 0.07972 0.32356 -0.02563 -0.29277 -0.23102 20 1PX -0.01127 0.03707 0.00464 0.00411 -0.03009 21 1PY -0.01274 -0.04907 -0.01536 0.05323 -0.13577 22 1PZ -0.02322 -0.07883 0.01058 -0.03551 0.07749 23 8 H 1S 0.02465 0.12546 -0.00925 -0.13459 -0.10875 24 9 H 1S 0.04744 0.11263 -0.02140 -0.13554 -0.10378 25 10 C 1S 0.07970 0.32359 0.02547 -0.29274 0.22564 26 1PX -0.01127 0.03705 -0.00466 0.00413 0.03068 27 1PY 0.01275 0.04907 -0.01538 -0.05324 -0.13673 28 1PZ -0.02322 -0.07884 -0.01055 -0.03553 -0.07832 29 11 H 1S 0.02464 0.12548 0.00918 -0.13457 0.10637 30 12 H 1S 0.04741 0.11264 0.02134 -0.13552 0.10123 31 13 H 1S 0.02656 0.11343 0.02568 -0.00127 0.21618 32 14 H 1S 0.02656 0.11340 -0.02573 -0.00130 -0.21611 33 15 C 1S 0.04941 0.35096 0.01642 0.11578 0.24948 34 1PX -0.02371 -0.09059 -0.00944 -0.01458 -0.08088 35 1PY 0.00784 0.05662 -0.01211 0.02361 -0.17064 36 1PZ 0.01350 0.07717 0.00436 -0.03727 0.06724 37 16 H 1S 0.01260 0.10534 0.00684 0.05685 0.11138 38 17 C 1S 0.04940 0.35091 -0.01660 0.11574 -0.24260 39 1PX -0.02371 -0.09058 0.00947 -0.01456 0.08099 40 1PY -0.00784 -0.05666 -0.01208 -0.02363 -0.17215 41 1PZ 0.01349 0.07713 -0.00440 -0.03728 -0.06763 42 18 H 1S 0.01260 0.10532 -0.00690 0.05682 -0.10842 43 19 C 1S 0.32931 -0.12007 0.00013 -0.35849 0.00241 44 1PX 0.15343 -0.02420 0.00008 0.02296 -0.00029 45 1PY 0.00006 -0.00007 -0.24936 -0.00001 0.06582 46 1PZ -0.11561 0.03985 -0.00004 -0.04283 -0.00002 47 20 H 1S 0.10072 -0.04770 0.00005 -0.16030 0.00119 48 21 H 1S 0.10639 -0.02890 0.00004 -0.18513 0.00096 49 22 O 1S 0.46911 -0.14564 0.62416 -0.06197 -0.09113 50 1PX 0.05583 0.03665 0.05274 0.17086 0.05149 51 1PY 0.21146 -0.05203 0.08873 -0.04763 -0.02146 52 1PZ -0.03551 -0.00497 -0.03701 -0.15836 -0.02148 53 23 O 1S 0.46926 -0.14598 -0.62397 -0.06203 0.09222 54 1PX 0.05597 0.03658 -0.05286 0.17087 -0.05395 55 1PY -0.21146 0.05209 0.08859 0.04772 -0.02231 56 1PZ -0.03551 -0.00494 0.03701 -0.15836 0.02309 6 7 8 9 10 O O O O O Eigenvalues -- -0.94732 -0.87421 -0.80671 -0.78753 -0.76309 1 1 C 1S -0.20341 0.25014 0.33457 -0.09740 -0.03450 2 1PX 0.01310 0.11511 -0.02000 0.01946 0.05709 3 1PY 0.04405 -0.21787 0.23465 -0.06815 0.07822 4 1PZ 0.00121 -0.11025 -0.03147 -0.00960 0.01969 5 2 C 1S 0.06062 -0.03004 -0.06182 0.05886 0.35910 6 1PX 0.12999 -0.03624 -0.01726 0.17799 -0.03180 7 1PY -0.03293 0.00008 0.00357 -0.01161 0.14253 8 1PZ -0.14931 -0.01320 -0.10949 -0.24129 -0.01104 9 3 C 1S 0.05249 -0.02997 0.06180 -0.05891 0.35907 10 1PX 0.12938 -0.03621 0.01728 -0.17794 -0.03184 11 1PY 0.03323 -0.00008 0.00356 -0.01161 -0.14253 12 1PZ -0.14922 -0.01322 0.10949 0.24132 -0.01101 13 4 C 1S -0.20476 0.25022 -0.33454 0.09744 -0.03451 14 1PX 0.01226 0.11503 0.01997 -0.01948 0.05708 15 1PY -0.04304 0.21788 0.23468 -0.06809 -0.07821 16 1PZ 0.00120 -0.11021 0.03150 0.00955 0.01968 17 5 H 1S -0.07157 0.09559 0.25347 -0.05716 0.02694 18 6 H 1S -0.07288 0.09565 -0.25346 0.05716 0.02690 19 7 C 1S -0.29973 -0.02113 -0.17076 -0.31929 -0.15103 20 1PX 0.03314 -0.02532 -0.01232 0.02615 0.04356 21 1PY 0.05573 -0.00155 -0.09411 -0.17394 0.15391 22 1PZ -0.04662 0.00027 -0.00713 -0.02938 -0.18603 23 8 H 1S -0.13257 -0.01832 -0.10071 -0.17771 -0.09946 24 9 H 1S -0.14233 0.00869 -0.09083 -0.19343 -0.08501 25 10 C 1S -0.30381 -0.02113 0.17074 0.31933 -0.15097 26 1PX 0.03262 -0.02530 0.01234 -0.02608 0.04355 27 1PY -0.05328 0.00154 -0.09412 -0.17390 -0.15390 28 1PZ -0.04524 0.00027 0.00711 0.02938 -0.18604 29 11 H 1S -0.13449 -0.01832 0.10069 0.17773 -0.09942 30 12 H 1S -0.14417 0.00868 0.09084 0.19343 -0.08497 31 13 H 1S 0.00244 -0.01115 0.01490 -0.01280 0.25234 32 14 H 1S 0.00631 -0.01118 -0.01491 0.01275 0.25235 33 15 C 1S 0.38653 -0.07079 -0.01300 -0.29420 -0.20392 34 1PX 0.00701 -0.02044 0.00876 0.01697 -0.17099 35 1PY 0.08791 -0.01251 0.00751 0.19208 -0.22745 36 1PZ -0.02176 -0.01262 0.02884 0.01067 0.15598 37 16 H 1S 0.16666 -0.03091 -0.01680 -0.18641 -0.14703 38 17 C 1S 0.39092 -0.07085 0.01302 0.29425 -0.20386 39 1PX 0.00556 -0.02042 -0.00874 -0.01692 -0.17099 40 1PY -0.08484 0.01247 0.00750 0.19203 0.22746 41 1PZ -0.02058 -0.01263 -0.02883 -0.01062 0.15601 42 18 H 1S 0.16862 -0.03095 0.01680 0.18642 -0.14699 43 19 C 1S 0.27154 0.44160 0.00007 0.00000 0.04535 44 1PX -0.03117 -0.10105 0.00005 -0.00003 -0.02850 45 1PY -0.00057 0.00003 -0.27518 0.10291 0.00002 46 1PZ -0.00081 0.07923 0.00004 -0.00003 0.01672 47 20 H 1S 0.13371 0.23482 0.00002 0.00001 0.03420 48 21 H 1S 0.10857 0.23604 0.00006 -0.00003 0.02288 49 22 O 1S 0.05671 -0.37403 0.11101 -0.04868 0.03239 50 1PX -0.13854 -0.09946 -0.28319 0.11868 -0.01559 51 1PY 0.04811 0.16805 0.06124 -0.02386 -0.03359 52 1PZ 0.09082 0.07414 0.24264 -0.06920 0.02860 53 23 O 1S 0.05515 -0.37394 -0.11110 0.04868 0.03240 54 1PX -0.13761 -0.09947 0.28321 -0.11870 -0.01565 55 1PY -0.04779 -0.16812 0.06135 -0.02393 0.03357 56 1PZ 0.09043 0.07417 -0.24255 0.06915 0.02863 11 12 13 14 15 O O O O O Eigenvalues -- -0.65839 -0.64664 -0.62575 -0.59778 -0.57425 1 1 C 1S 0.07921 0.00042 0.03879 0.04162 -0.02212 2 1PX 0.09075 0.09585 0.14321 0.10578 -0.24934 3 1PY 0.26881 0.01628 0.08056 0.03112 0.19018 4 1PZ -0.21686 0.16973 -0.02549 -0.06621 0.20960 5 2 C 1S -0.03885 -0.01017 -0.05420 0.21572 0.00886 6 1PX -0.04403 -0.10152 -0.02460 -0.13760 -0.01200 7 1PY 0.13064 0.09190 -0.30196 0.17756 -0.02769 8 1PZ -0.05145 -0.05761 -0.00717 0.00081 0.06608 9 3 C 1S -0.03886 -0.01006 -0.05420 -0.21576 0.00865 10 1PX -0.04406 -0.10161 -0.02457 0.13759 -0.01193 11 1PY -0.13063 -0.09197 0.30196 0.17749 0.02785 12 1PZ -0.05147 -0.05756 -0.00709 -0.00082 0.06606 13 4 C 1S 0.07926 0.00039 0.03879 -0.04159 -0.02207 14 1PX 0.09079 0.09585 0.14320 -0.10553 -0.24927 15 1PY -0.26874 -0.01631 -0.08051 0.03119 -0.19036 16 1PZ -0.21699 0.16973 -0.02551 0.06620 0.20950 17 5 H 1S 0.26955 -0.03264 0.08792 0.09640 -0.06809 18 6 H 1S 0.26960 -0.03268 0.08789 -0.09635 -0.06800 19 7 C 1S 0.03138 -0.03335 -0.01834 -0.16899 -0.00814 20 1PX -0.06041 -0.22518 -0.00271 0.01076 -0.00918 21 1PY 0.03152 0.05406 -0.14600 -0.06438 0.01515 22 1PZ 0.12406 -0.00435 -0.16030 -0.17483 -0.08514 23 8 H 1S 0.05383 -0.09508 -0.11951 -0.17247 -0.04612 24 9 H 1S 0.07840 0.15391 -0.05813 -0.12894 -0.00609 25 10 C 1S 0.03141 -0.03339 -0.01835 0.16900 -0.00799 26 1PX -0.06042 -0.22514 -0.00272 -0.01064 -0.00919 27 1PY -0.03156 -0.05412 0.14602 -0.06444 -0.01520 28 1PZ 0.12407 -0.00440 -0.16027 0.17492 -0.08497 29 11 H 1S 0.05382 -0.09514 -0.11947 0.17254 -0.04594 30 12 H 1S 0.07844 0.15384 -0.05818 0.12895 -0.00600 31 13 H 1S 0.07737 0.06807 -0.21582 -0.24511 -0.01509 32 14 H 1S 0.07737 0.06795 -0.21583 0.24513 -0.01487 33 15 C 1S 0.01614 0.02321 -0.03839 0.23033 0.02037 34 1PX 0.06727 0.04262 -0.19076 0.12695 0.04230 35 1PY -0.05383 -0.02115 0.19590 -0.12486 0.06656 36 1PZ -0.14434 -0.13537 0.17605 -0.10816 0.03440 37 16 H 1S 0.11120 0.09211 -0.22616 0.25231 -0.01244 38 17 C 1S 0.01615 0.02334 -0.03839 -0.23034 0.02020 39 1PX 0.06728 0.04266 -0.19079 -0.12695 0.04219 40 1PY 0.05387 0.02125 -0.19592 -0.12485 -0.06666 41 1PZ -0.14430 -0.13539 0.17599 0.10800 0.03450 42 18 H 1S 0.11119 0.09221 -0.22616 -0.25225 -0.01265 43 19 C 1S 0.10263 -0.00231 0.02649 -0.00005 0.14250 44 1PX -0.27993 0.28124 -0.04012 0.00011 -0.31171 45 1PY -0.00008 0.00012 0.00001 0.15850 -0.00007 46 1PZ 0.12712 0.40406 0.21467 0.00002 0.15132 47 20 H 1S 0.19970 -0.25618 -0.00450 -0.00012 0.25153 48 21 H 1S 0.12886 0.28880 0.15192 -0.00002 0.16401 49 22 O 1S 0.14853 -0.01805 0.11788 0.02666 -0.15623 50 1PX -0.06401 0.24202 0.01930 0.13361 0.32489 51 1PY -0.28992 -0.01302 -0.19058 -0.04300 0.00676 52 1PZ -0.04923 0.24895 0.10969 -0.11180 -0.28986 53 23 O 1S 0.14855 -0.01809 0.11788 -0.02653 -0.15625 54 1PX -0.06407 0.24191 0.01917 -0.13371 0.32503 55 1PY 0.28995 0.01304 0.19060 -0.04306 -0.00661 56 1PZ -0.04921 0.24907 0.10975 0.11208 -0.28970 16 17 18 19 20 O O O O O Eigenvalues -- -0.57102 -0.55776 -0.52675 -0.50681 -0.50196 1 1 C 1S 0.18821 0.03722 0.03542 -0.04168 -0.05831 2 1PX 0.18362 -0.05861 0.03714 0.01811 -0.04699 3 1PY 0.12208 0.02038 -0.07207 -0.00769 0.40679 4 1PZ -0.23761 -0.03800 -0.04005 0.02841 -0.16678 5 2 C 1S -0.12146 -0.01930 0.01767 -0.08059 -0.00710 6 1PX -0.01976 0.20436 -0.15971 -0.15086 -0.03590 7 1PY -0.05943 0.01812 0.04404 0.39626 -0.00581 8 1PZ -0.04966 -0.01808 0.35686 -0.05594 0.03138 9 3 C 1S 0.12145 -0.01903 0.01771 0.08055 -0.00731 10 1PX 0.01936 0.20441 -0.15960 0.15086 -0.03627 11 1PY -0.05942 -0.01818 -0.04404 0.39624 0.00442 12 1PZ 0.04970 -0.01805 0.35686 0.05600 0.03133 13 4 C 1S -0.18825 0.03691 0.03546 0.04149 -0.05853 14 1PX -0.18350 -0.05892 0.03715 -0.01826 -0.04709 15 1PY 0.12200 -0.02017 0.07207 -0.00890 -0.40666 16 1PZ 0.23792 -0.03759 -0.04009 -0.02892 -0.16693 17 5 H 1S 0.30897 0.03076 0.00258 -0.02140 0.24628 18 6 H 1S -0.30909 0.03024 0.00264 0.02214 0.24613 19 7 C 1S 0.07300 -0.03043 -0.00720 -0.03585 0.00141 20 1PX -0.04697 0.37587 0.20144 -0.18625 -0.01581 21 1PY 0.02658 0.01243 0.26888 0.01287 0.02907 22 1PZ 0.10079 0.21958 -0.22141 0.12366 -0.02604 23 8 H 1S 0.06973 0.26238 0.03939 -0.03576 -0.01483 24 9 H 1S 0.08880 -0.19005 -0.10306 0.13553 0.01258 25 10 C 1S -0.07295 -0.03057 -0.00721 0.03583 0.00128 26 1PX 0.04637 0.37605 0.20153 0.18590 -0.01619 27 1PY 0.02660 -0.01229 -0.26878 0.01266 -0.02912 28 1PZ -0.10113 0.21929 -0.22150 -0.12365 -0.02563 29 11 H 1S -0.07010 0.26226 0.03943 0.03570 -0.01483 30 12 H 1S -0.08853 -0.19026 -0.10312 -0.13527 0.01285 31 13 H 1S 0.09325 -0.01995 0.04084 -0.27350 0.00264 32 14 H 1S -0.09323 -0.02009 0.04087 0.27349 0.00167 33 15 C 1S -0.05574 -0.00129 -0.00403 0.01830 0.00639 34 1PX -0.03556 0.01674 0.23369 -0.18162 -0.01371 35 1PY 0.02553 -0.10985 0.28292 0.02563 0.13548 36 1PZ 0.08606 0.12474 -0.08734 0.25548 0.02273 37 16 H 1S -0.09343 -0.01871 0.03556 -0.20212 -0.06150 38 17 C 1S 0.05577 -0.00115 -0.00401 -0.01826 0.00649 39 1PX 0.03562 0.01689 0.23374 0.18154 -0.01436 40 1PY 0.02531 0.10989 -0.28291 0.02526 -0.13556 41 1PZ -0.08628 0.12452 -0.08750 -0.25525 0.02346 42 18 H 1S 0.09349 -0.01843 0.03566 0.20185 -0.06213 43 19 C 1S -0.00001 0.04368 -0.00800 0.00008 0.06970 44 1PX -0.00041 0.14433 0.00872 0.00055 0.36716 45 1PY 0.33523 0.00034 -0.00002 -0.04543 0.00024 46 1PZ -0.00036 0.32436 0.06769 -0.00023 -0.11628 47 20 H 1S 0.00032 -0.15362 -0.02746 -0.00030 -0.20528 48 21 H 1S -0.00027 0.24726 0.03314 -0.00007 -0.01934 49 22 O 1S 0.08417 -0.00303 0.04516 -0.02532 -0.13394 50 1PX 0.27506 0.12545 -0.03447 -0.06245 -0.00887 51 1PY -0.12234 -0.01692 -0.06805 0.08918 0.30791 52 1PZ -0.16707 0.05554 0.07017 -0.08963 -0.04689 53 23 O 1S -0.08416 -0.00320 0.04516 0.02491 -0.13409 54 1PX -0.27515 0.12499 -0.03448 0.06232 -0.00869 55 1PY -0.12239 0.01674 0.06804 0.08827 -0.30831 56 1PZ 0.16674 0.05592 0.07014 0.08948 -0.04668 21 22 23 24 25 O O O O O Eigenvalues -- -0.48984 -0.48872 -0.47545 -0.46293 -0.43244 1 1 C 1S -0.00030 -0.07236 -0.00330 0.01034 -0.01864 2 1PX 0.03095 0.09973 0.15469 0.25418 -0.05235 3 1PY 0.07087 0.03496 0.01949 0.13140 -0.01640 4 1PZ 0.00193 -0.17611 0.08760 0.26964 -0.04532 5 2 C 1S 0.01070 -0.00309 0.01230 -0.02272 0.03823 6 1PX -0.04650 0.04352 -0.08845 -0.18109 -0.16653 7 1PY -0.06361 0.00404 -0.20461 0.02297 -0.12176 8 1PZ 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13 H 0.130579 14 H 0.130575 15 C -0.203869 16 H 0.141837 17 C -0.203816 18 H 0.141832 19 C 0.207229 20 H 0.127831 21 H 0.124500 22 O -0.421634 23 O -0.421602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184631 2 C 0.044750 3 C 0.044846 4 C 0.184590 7 C 0.024438 10 C 0.024438 15 C -0.062032 17 C -0.061984 19 C 0.459560 22 O -0.421634 23 O -0.421602 APT charges: 1 1 C 0.000362 2 C -0.085825 3 C -0.085733 4 C 0.000336 5 H 0.184269 6 H 0.184255 7 C -0.257369 8 H 0.138270 9 H 0.143537 10 C -0.257376 11 H 0.138275 12 H 0.143538 13 H 0.130579 14 H 0.130575 15 C -0.203869 16 H 0.141837 17 C -0.203816 18 H 0.141832 19 C 0.207229 20 H 0.127831 21 H 0.124500 22 O -0.421634 23 O -0.421602 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.184631 2 C 0.044750 3 C 0.044846 4 C 0.184590 7 C 0.024438 10 C 0.024438 15 C -0.062032 17 C -0.061984 19 C 0.459560 22 O -0.421634 23 O -0.421602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1884 Y= 0.0001 Z= 0.2614 Tot= 0.3222 N-N= 3.831361005115D+02 E-N=-6.899446452030D+02 KE=-3.755495733916D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172619 -1.026667 2 O -1.084375 -1.115995 3 O -1.062997 -0.868942 4 O -0.973387 -0.971013 5 O -0.948289 -0.985866 6 O -0.947317 -0.969115 7 O -0.874214 -0.803560 8 O -0.806709 -0.746427 9 O -0.787534 -0.809435 10 O -0.763086 -0.792971 11 O -0.658394 -0.624415 12 O -0.646640 -0.613021 13 O -0.625745 -0.623498 14 O -0.597781 -0.641544 15 O -0.574253 -0.471410 16 O -0.571019 -0.540054 17 O -0.557763 -0.580496 18 O -0.526751 -0.501005 19 O -0.506812 -0.529525 20 O -0.501962 -0.456856 21 O -0.489839 -0.517967 22 O -0.488721 -0.340719 23 O -0.475453 -0.412237 24 O -0.462933 -0.466958 25 O -0.432443 -0.424559 26 O -0.425489 -0.431066 27 O -0.422281 -0.444803 28 O -0.394358 -0.396100 29 O -0.311226 -0.379025 30 O -0.303754 -0.292231 31 V 0.015874 -0.302167 32 V 0.017442 -0.278274 33 V 0.058082 -0.187333 34 V 0.077906 -0.151832 35 V 0.084510 -0.259513 36 V 0.107533 -0.134128 37 V 0.150367 -0.219286 38 V 0.153134 -0.230213 39 V 0.158704 -0.118524 40 V 0.169162 -0.199302 41 V 0.177109 -0.273189 42 V 0.177633 -0.223050 43 V 0.183383 -0.191961 44 V 0.184454 -0.245939 45 V 0.198461 -0.251867 46 V 0.204378 -0.243727 47 V 0.208379 -0.257161 48 V 0.208650 -0.237009 49 V 0.216179 -0.266423 50 V 0.217448 -0.265585 51 V 0.223318 -0.252843 52 V 0.230671 -0.265863 53 V 0.234028 -0.247336 54 V 0.237619 -0.268560 55 V 0.239783 -0.206310 56 V 0.240985 -0.245451 Total kinetic energy from orbitals=-3.755495733916D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.301 -0.003 82.609 -16.747 0.005 46.084 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015368653 0.005822997 -0.009734602 2 6 -0.015391743 -0.005847499 0.009638880 3 6 -0.015352098 0.005870148 0.009670000 4 6 0.015392895 -0.005811658 -0.009668663 5 1 0.000004968 0.000013196 0.000016872 6 1 -0.000008373 -0.000006071 0.000014738 7 6 0.000012123 0.000023805 0.000006762 8 1 -0.000006899 0.000000329 0.000005519 9 1 -0.000010258 0.000002584 -0.000004563 10 6 0.000023772 -0.000021939 0.000002880 11 1 -0.000004853 0.000000487 0.000007538 12 1 -0.000010836 -0.000003132 -0.000003566 13 1 -0.000001138 -0.000004047 0.000005607 14 1 -0.000003193 0.000012694 0.000003979 15 6 -0.000019795 -0.000036144 -0.000003874 16 1 -0.000003636 0.000004241 -0.000009329 17 6 0.000011710 -0.000000093 0.000033891 18 1 0.000005388 -0.000004493 -0.000006625 19 6 0.000005845 0.000001241 -0.000003476 20 1 0.000000573 0.000000238 -0.000004225 21 1 -0.000002229 0.000000079 0.000003480 22 8 -0.000007488 -0.000005384 -0.000007146 23 8 -0.000003387 -0.000011579 0.000035922 ------------------------------------------------------------------- Cartesian Forces: Max 0.015392895 RMS 0.004594790 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012167529 RMS 0.001599184 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03320 0.00160 0.00223 0.00347 0.00504 Eigenvalues --- 0.00869 0.00888 0.00998 0.01165 0.01300 Eigenvalues --- 0.01528 0.01561 0.01819 0.01922 0.02031 Eigenvalues --- 0.02161 0.02444 0.02720 0.02867 0.03078 Eigenvalues --- 0.03484 0.03707 0.04429 0.04863 0.05063 Eigenvalues --- 0.05236 0.05401 0.05520 0.05684 0.06034 Eigenvalues --- 0.06436 0.06524 0.07466 0.07812 0.10170 Eigenvalues --- 0.10245 0.10379 0.11000 0.13275 0.16999 Eigenvalues --- 0.22125 0.22545 0.22803 0.23275 0.23520 Eigenvalues --- 0.23959 0.24739 0.25108 0.25509 0.26275 Eigenvalues --- 0.26566 0.26893 0.27702 0.29177 0.30691 Eigenvalues --- 0.32003 0.33138 0.34496 0.36114 0.40163 Eigenvalues --- 0.51627 0.53510 0.61293 Eigenvectors required to have negative eigenvalues: R9 R1 D14 D12 D10 1 -0.50185 -0.48282 -0.23110 0.22871 0.21177 D8 D67 D18 R5 R10 1 -0.20443 0.18155 -0.17882 -0.14224 -0.14111 RFO step: Lambda0=8.475024631D-03 Lambda=-2.41516965D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02906524 RMS(Int)= 0.00171457 Iteration 2 RMS(Cart)= 0.00134435 RMS(Int)= 0.00094917 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00094916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01155 0.00000 -0.15568 -0.15676 4.00064 R2 2.60665 -0.00188 0.00000 0.03922 0.03955 2.64620 R3 2.02546 -0.00122 0.00000 0.00072 0.00163 2.02709 R4 2.66909 -0.00061 0.00000 0.00131 0.00129 2.67038 R5 4.37840 0.00572 0.00000 0.06852 0.06852 4.44692 R6 2.84647 0.00056 0.00000 0.00395 0.00409 2.85056 R7 2.06077 -0.00001 0.00000 -0.00123 -0.00123 2.05955 R8 2.59045 0.00057 0.00000 0.03608 0.03627 2.62673 R9 4.15740 0.01217 0.00000 -0.16173 -0.16253 3.99486 R10 4.37887 0.00580 0.00000 0.06932 0.06928 4.44815 R11 2.84649 0.00020 0.00000 0.00402 0.00395 2.85044 R12 2.06075 0.00000 0.00000 -0.00112 -0.00112 2.05963 R13 2.59034 0.00057 0.00000 0.03645 0.03662 2.62697 R14 2.02539 -0.00114 0.00000 0.00088 0.00192 2.02731 R15 2.66923 -0.00012 0.00000 0.00170 0.00201 2.67124 R16 2.09905 0.00001 0.00000 -0.00178 -0.00178 2.09727 R17 2.09525 0.00139 0.00000 -0.00017 0.00016 2.09541 R18 2.91070 0.00082 0.00000 0.00139 0.00141 2.91211 R19 4.32980 0.00207 0.00000 -0.03426 -0.03356 4.29624 R20 2.09905 0.00001 0.00000 -0.00161 -0.00161 2.09744 R21 2.09525 -0.00001 0.00000 -0.00078 -0.00078 2.09447 R22 2.05109 0.00001 0.00000 -0.00032 -0.00032 2.05077 R23 2.70028 0.00120 0.00000 -0.04307 -0.04268 2.65760 R24 2.05110 0.00000 0.00000 -0.00029 -0.00029 2.05081 R25 2.07527 0.00000 0.00000 0.00021 0.00021 2.07548 R26 2.07365 0.00103 0.00000 0.00108 0.00140 2.07505 R27 2.74691 -0.00022 0.00000 -0.00305 -0.00358 2.74332 R28 2.74693 -0.00109 0.00000 -0.00334 -0.00443 2.74250 A1 1.88184 -0.00031 0.00000 0.00124 0.00078 1.88261 A2 1.78357 -0.00027 0.00000 0.00509 0.00465 1.78822 A3 2.34248 0.00119 0.00000 -0.03731 -0.04098 2.30150 A4 1.91394 0.00048 0.00000 -0.00799 -0.00832 1.90562 A5 1.94401 -0.00043 0.00000 -0.00826 -0.01326 1.93075 A6 1.65904 -0.00050 0.00000 0.04687 0.04841 1.70745 A7 1.70241 -0.00033 0.00000 0.00856 0.00778 1.71020 A8 1.65040 0.00033 0.00000 0.02824 0.02831 1.67871 A9 2.10975 -0.00158 0.00000 0.04765 0.04632 2.15607 A10 1.37371 0.00028 0.00000 0.00742 0.00786 1.38157 A11 1.52898 0.00091 0.00000 0.02564 0.02716 1.55614 A12 1.99905 0.00054 0.00000 0.00385 0.00283 2.00187 A13 2.11749 -0.00058 0.00000 -0.02291 -0.02523 2.09226 A14 2.11559 0.00020 0.00000 -0.00944 -0.01023 2.10536 A15 1.65924 -0.00050 0.00000 0.05012 0.05176 1.71101 A16 1.70233 -0.00009 0.00000 0.00768 0.00703 1.70937 A17 1.65027 0.00021 0.00000 0.02865 0.02864 1.67890 A18 2.10994 -0.00168 0.00000 0.05166 0.05018 2.16012 A19 1.37375 0.00039 0.00000 0.00775 0.00826 1.38201 A20 1.52877 0.00102 0.00000 0.02428 0.02596 1.55473 A21 1.99906 0.00022 0.00000 0.00370 0.00234 2.00140 A22 2.11745 -0.00041 0.00000 -0.02371 -0.02600 2.09144 A23 2.11562 0.00031 0.00000 -0.00943 -0.01021 2.10541 A24 1.88195 -0.00025 0.00000 0.00122 0.00082 1.88278 A25 2.34253 0.00141 0.00000 -0.03782 -0.04154 2.30099 A26 1.91390 0.00009 0.00000 -0.00831 -0.00891 1.90500 A27 1.78303 0.00013 0.00000 0.00457 0.00426 1.78729 A28 1.94402 -0.00029 0.00000 -0.00874 -0.01389 1.93013 A29 1.87700 -0.00001 0.00000 0.00709 0.00725 1.88425 A30 1.92085 -0.00048 0.00000 -0.00288 -0.00256 1.91828 A31 1.97540 0.00046 0.00000 -0.01004 -0.01066 1.96475 A32 1.84406 0.00045 0.00000 0.00351 0.00356 1.84762 A33 1.91120 -0.00051 0.00000 0.00164 0.00167 1.91287 A34 1.92991 0.00008 0.00000 0.00180 0.00186 1.93177 A35 2.16867 0.00093 0.00000 -0.02924 -0.02970 2.13897 A36 1.97543 0.00033 0.00000 -0.01012 -0.01092 1.96451 A37 1.87697 0.00015 0.00000 0.00655 0.00685 1.88382 A38 1.92082 -0.00034 0.00000 -0.00133 -0.00116 1.91966 A39 1.91121 -0.00025 0.00000 0.00187 0.00202 1.91323 A40 1.92988 0.00005 0.00000 0.00164 0.00196 1.93184 A41 1.84412 0.00005 0.00000 0.00243 0.00229 1.84641 A42 2.12690 -0.00012 0.00000 -0.01204 -0.01162 2.11528 A43 2.06372 0.00029 0.00000 -0.00875 -0.00957 2.05414 A44 2.07688 -0.00017 0.00000 0.02133 0.02173 2.09860 A45 2.06373 0.00035 0.00000 -0.00854 -0.00935 2.05437 A46 2.12691 -0.00020 0.00000 -0.01212 -0.01174 2.11517 A47 2.07687 -0.00017 0.00000 0.02124 0.02164 2.09851 A48 2.02330 0.00056 0.00000 -0.00087 -0.00074 2.02256 A49 1.89025 0.00022 0.00000 -0.00110 -0.00106 1.88919 A50 1.89018 0.00000 0.00000 -0.00136 -0.00137 1.88881 A51 1.89712 -0.00044 0.00000 0.00009 0.00037 1.89749 A52 1.89716 -0.00056 0.00000 0.00090 0.00082 1.89799 A53 1.85917 0.00022 0.00000 0.00267 0.00225 1.86143 A54 1.78029 0.00179 0.00000 0.02728 0.02777 1.80807 A55 1.86874 -0.00050 0.00000 0.00641 0.00674 1.87549 A56 1.86877 -0.00029 0.00000 0.00648 0.00695 1.87573 D1 -1.11137 0.00039 0.00000 0.00664 0.00725 -1.10412 D2 -3.12915 -0.00001 0.00000 -0.00754 -0.00717 -3.13632 D3 1.01875 -0.00022 0.00000 -0.00524 -0.00442 1.01432 D4 0.90504 0.00069 0.00000 0.00050 0.00036 0.90540 D5 -1.11275 0.00029 0.00000 -0.01368 -0.01405 -1.12680 D6 3.03515 0.00007 0.00000 -0.01138 -0.01131 3.02384 D7 0.00018 -0.00020 0.00000 0.00242 0.00235 0.00254 D8 -1.69136 0.00298 0.00000 -0.14546 -0.14418 -1.83554 D9 1.92840 -0.00013 0.00000 0.00439 0.00348 1.93187 D10 1.69121 -0.00316 0.00000 0.14581 0.14451 1.83571 D11 -0.00034 0.00002 0.00000 -0.00206 -0.00203 -0.00236 D12 -2.66377 -0.00309 0.00000 0.14779 0.14563 -2.51814 D13 -1.92861 0.00004 0.00000 -0.00032 0.00052 -1.92809 D14 2.66303 0.00322 0.00000 -0.14820 -0.14601 2.51702 D15 -0.00040 0.00011 0.00000 0.00165 0.00165 0.00125 D16 -1.97962 0.00017 0.00000 0.01671 0.01769 -1.96193 D17 0.01328 -0.00011 0.00000 0.01743 0.01751 0.03079 D18 2.79279 0.00272 0.00000 -0.10189 -0.10263 2.69016 D19 -2.98022 0.00036 0.00000 -0.02119 -0.02146 -3.00168 D20 -0.97957 0.00064 0.00000 -0.01465 -0.01460 -0.99417 D21 1.18965 0.00072 0.00000 -0.02185 -0.02184 1.16781 D22 -2.81611 -0.00009 0.00000 -0.02249 -0.02264 -2.83875 D23 -0.81547 0.00019 0.00000 -0.01594 -0.01578 -0.83124 D24 1.35375 0.00027 0.00000 -0.02315 -0.02301 1.33074 D25 -1.22313 -0.00015 0.00000 0.01157 0.01163 -1.21150 D26 0.77752 0.00013 0.00000 0.01812 0.01849 0.79601 D27 2.94674 0.00021 0.00000 0.01091 0.01125 2.95799 D28 1.58434 0.00040 0.00000 -0.07997 -0.07947 1.50487 D29 -2.69820 0.00067 0.00000 -0.07342 -0.07260 -2.77080 D30 -0.52898 0.00075 0.00000 -0.08063 -0.07984 -0.60882 D31 -1.16859 -0.00009 0.00000 0.01720 0.01636 -1.15224 D32 1.78168 -0.00019 0.00000 0.02301 0.02204 1.80371 D33 -1.62963 0.00093 0.00000 0.01812 0.01954 -1.61009 D34 1.32064 0.00082 0.00000 0.02393 0.02522 1.34586 D35 0.55484 -0.00058 0.00000 0.08641 0.08582 0.64065 D36 -2.77808 -0.00068 0.00000 0.09223 0.09150 -2.68658 D37 -2.94308 0.00006 0.00000 -0.00895 -0.00850 -2.95158 D38 0.00719 -0.00005 0.00000 -0.00314 -0.00282 0.00437 D39 1.11095 0.00008 0.00000 -0.01125 -0.01149 1.09946 D40 -0.90521 0.00002 0.00000 -0.00451 -0.00378 -0.90900 D41 3.12877 0.00019 0.00000 0.00325 0.00301 3.13179 D42 1.11261 0.00013 0.00000 0.00999 0.01072 1.12333 D43 -1.01913 0.00054 0.00000 0.00090 0.00020 -1.01893 D44 -3.03530 0.00048 0.00000 0.00763 0.00791 -3.02739 D45 -1.18912 -0.00019 0.00000 0.02372 0.02402 -1.16510 D46 2.98074 -0.00018 0.00000 0.02319 0.02365 3.00440 D47 0.98006 -0.00014 0.00000 0.01742 0.01778 0.99784 D48 -1.35309 -0.00005 0.00000 0.02667 0.02660 -1.32650 D49 2.81677 -0.00004 0.00000 0.02614 0.02623 2.84300 D50 0.81609 -0.00001 0.00000 0.02037 0.02035 0.83644 D51 -2.94622 0.00012 0.00000 -0.00960 -0.00979 -2.95601 D52 1.22364 0.00013 0.00000 -0.01013 -0.01016 1.21349 D53 -0.77705 0.00017 0.00000 -0.01590 -0.01603 -0.79307 D54 0.52947 -0.00033 0.00000 0.08488 0.08427 0.61374 D55 -1.58385 -0.00032 0.00000 0.08435 0.08390 -1.49995 D56 2.69865 -0.00028 0.00000 0.07858 0.07803 2.77667 D57 -1.78144 0.00003 0.00000 -0.02107 -0.02015 -1.80159 D58 1.16872 0.00004 0.00000 -0.01539 -0.01453 1.15419 D59 -1.32049 -0.00093 0.00000 -0.02230 -0.02374 -1.34423 D60 1.62968 -0.00093 0.00000 -0.01662 -0.01813 1.61155 D61 2.77816 0.00056 0.00000 -0.09425 -0.09357 2.68460 D62 -0.55486 0.00057 0.00000 -0.08857 -0.08795 -0.64281 D63 -0.00713 0.00012 0.00000 0.00430 0.00404 -0.00309 D64 2.94303 0.00012 0.00000 0.00998 0.00966 2.95269 D65 -0.01266 -0.00005 0.00000 -0.02004 -0.02011 -0.03277 D66 1.98010 -0.00023 0.00000 -0.01971 -0.02065 1.95945 D67 -2.79222 -0.00289 0.00000 0.10210 0.10284 -2.68938 D68 1.76684 -0.00028 0.00000 -0.05611 -0.05644 1.71041 D69 -2.49485 -0.00028 0.00000 -0.04731 -0.04726 -2.54211 D70 -0.42844 -0.00058 0.00000 -0.04239 -0.04222 -0.47066 D71 -0.00032 -0.00027 0.00000 -0.00249 -0.00263 -0.00295 D72 2.09354 -0.00004 0.00000 0.00050 0.00030 2.09385 D73 -2.16455 -0.00010 0.00000 0.00550 0.00543 -2.15912 D74 -2.09421 -0.00020 0.00000 -0.00606 -0.00600 -2.10021 D75 -0.00035 0.00002 0.00000 -0.00307 -0.00307 -0.00341 D76 2.02475 -0.00003 0.00000 0.00193 0.00206 2.02681 D77 2.16395 -0.00049 0.00000 -0.01234 -0.01241 2.15154 D78 -2.02537 -0.00027 0.00000 -0.00935 -0.00947 -2.03484 D79 -0.00028 -0.00032 0.00000 -0.00434 -0.00435 -0.00462 D80 -1.22800 -0.00024 0.00000 0.02678 0.02663 -1.20137 D81 -0.00010 -0.00017 0.00000 0.00057 0.00047 0.00037 D82 -2.95598 -0.00006 0.00000 -0.00144 -0.00145 -2.95743 D83 2.95567 -0.00016 0.00000 0.00245 0.00233 2.95801 D84 -0.00021 -0.00005 0.00000 0.00044 0.00041 0.00021 D85 -2.59785 -0.00020 0.00000 0.01276 0.01272 -2.58513 D86 1.55220 -0.00053 0.00000 0.01475 0.01435 1.56655 D87 -0.46478 -0.00025 0.00000 0.01105 0.01104 -0.45374 D88 2.05013 0.00020 0.00000 0.02932 0.02938 2.07951 D89 -2.02111 0.00075 0.00000 0.02755 0.02799 -1.99312 D90 0.02030 -0.00002 0.00000 0.03007 0.03034 0.05064 D91 -2.05041 -0.00028 0.00000 -0.02854 -0.02861 -2.07903 D92 2.02085 -0.00061 0.00000 -0.02713 -0.02732 1.99353 D93 -0.02053 0.00008 0.00000 -0.02911 -0.02937 -0.04990 Item Value Threshold Converged? Maximum Force 0.012168 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.119826 0.001800 NO RMS Displacement 0.029470 0.001200 NO Predicted change in Energy= 3.782849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611185 -0.700489 -0.996634 2 6 0 -1.079819 -1.349964 0.099072 3 6 0 -1.076522 1.348711 0.098582 4 6 0 0.610140 0.699818 -0.998260 5 1 0 0.366417 -1.417463 -1.756040 6 1 0 0.365964 1.414328 -1.760340 7 6 0 -0.692367 -0.771229 1.437120 8 1 0 -1.414344 -1.143885 2.193157 9 1 0 0.298248 -1.162704 1.745286 10 6 0 -0.692727 0.769793 1.437534 11 1 0 -1.417423 1.142108 2.191267 12 1 0 0.295796 1.161470 1.750338 13 1 0 -0.913957 2.422239 0.003622 14 1 0 -0.918966 -2.423648 0.003493 15 6 0 -2.024088 0.703551 -0.687769 16 1 0 -2.623008 1.250653 -1.408654 17 6 0 -2.025549 -0.702789 -0.687610 18 1 0 -2.625503 -1.248732 -1.408551 19 6 0 2.355225 0.001676 0.344909 20 1 0 3.393240 0.000880 -0.013944 21 1 0 2.224961 0.003619 1.435221 22 8 0 1.684672 1.165203 -0.206461 23 8 0 1.684839 -1.163114 -0.202840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.117046 0.000000 3 C 2.871771 2.698677 0.000000 4 C 1.400308 2.874318 2.113990 0.000000 5 H 1.072688 2.353209 3.629519 2.261970 0.000000 6 H 2.261821 3.631668 2.353861 1.072807 2.831795 7 C 2.761777 1.508451 2.536415 3.129150 3.425626 8 H 3.804489 2.130626 3.273286 4.205106 4.340750 9 H 2.798159 2.155030 3.302852 3.330662 3.511244 10 C 3.128432 2.536669 1.508388 2.763232 4.013077 11 H 4.203941 3.271342 2.130312 3.805222 5.031373 12 H 3.333499 3.305495 2.155600 2.804768 4.353225 13 H 3.616351 3.777054 1.089912 2.508660 4.413511 14 H 2.512149 1.089865 3.776844 3.619076 2.400119 15 C 3.001898 2.393259 1.390130 2.652467 3.369631 16 H 3.799568 3.379035 2.161711 3.305313 4.021963 17 C 2.654782 1.390004 2.393199 3.001778 2.715475 18 H 3.308533 2.161554 3.378979 3.799286 3.016754 19 C 2.309643 3.699580 3.694870 2.310157 3.222313 20 H 3.032727 4.673950 4.669912 3.033651 3.769384 21 H 3.002326 3.813011 3.807317 3.002360 3.956995 22 O 2.292936 3.749910 2.784047 1.413559 3.287728 23 O 1.413104 2.787364 3.745028 2.293073 2.053134 6 7 8 9 10 6 H 0.000000 7 C 4.015031 0.000000 8 H 5.034291 1.109827 0.000000 9 H 4.351447 1.108845 1.770286 0.000000 10 C 3.429672 1.541023 2.180336 2.193465 0.000000 11 H 4.343935 2.180665 2.285995 2.907676 1.109917 12 H 3.520472 2.193148 2.904364 2.324181 1.108348 13 H 2.401175 3.507457 4.214462 4.165891 2.199005 14 H 4.414998 2.199345 2.584147 2.470916 3.507951 15 C 2.714399 2.909229 3.476283 3.846545 2.508750 16 H 3.014038 3.989212 4.490849 4.930047 3.472462 17 C 3.369313 2.509290 2.977744 3.395665 2.908806 18 H 4.020512 3.473164 3.801341 4.301442 3.988767 19 C 3.222549 3.328382 4.351780 2.747361 3.327739 20 H 3.769899 4.403853 5.412453 3.745370 4.403764 21 H 3.956966 3.018476 3.890472 2.273471 3.016609 22 O 2.053192 3.478713 4.549061 3.339257 2.917377 23 O 3.287620 2.914473 3.917411 2.391199 3.475598 11 12 13 14 15 11 H 0.000000 12 H 1.769156 0.000000 13 H 2.584184 2.470640 0.000000 14 H 4.213006 4.168954 4.845889 0.000000 15 C 2.974765 3.396457 2.159699 3.387995 0.000000 16 H 3.797979 4.301930 2.507587 4.289336 1.085219 17 C 3.472952 3.848077 3.388102 2.159515 1.406341 18 H 4.487121 4.931697 4.289481 2.507302 2.166249 19 C 4.352298 2.749836 4.082053 4.088898 4.553838 20 H 5.413671 3.748842 4.941177 4.947096 5.504111 21 H 3.890337 2.271913 4.213312 4.222054 4.801188 22 O 3.920794 2.399594 2.894330 4.438791 3.768247 23 O 4.546408 3.338867 4.432959 2.900228 4.180399 16 17 18 19 20 16 H 0.000000 17 C 2.166286 0.000000 18 H 2.499386 1.085243 0.000000 19 C 5.423812 4.555607 5.426398 0.000000 20 H 6.300984 5.505657 6.303311 1.098294 0.000000 21 H 5.757215 4.803359 5.760418 1.098068 1.861441 22 O 4.473106 4.181703 5.084261 1.451704 2.076516 23 O 5.083090 3.770131 4.476619 1.451269 2.075861 21 22 23 21 H 0.000000 22 O 2.082381 0.000000 23 O 2.082365 2.328320 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 -0.615073 0.697471 -0.996972 2 6 0 1.080206 1.349415 0.090631 3 6 0 1.074357 -1.349239 0.100241 4 6 0 -0.615358 -0.702832 -0.993367 5 1 0 -0.372174 1.411369 -1.759868 6 1 0 -0.374411 -1.420418 -1.753584 7 6 0 0.696694 0.776052 1.432123 8 1 0 1.421553 1.150838 2.184340 9 1 0 -0.292512 1.169624 1.742138 10 6 0 0.695599 -0.764957 1.438296 11 1 0 1.422465 -1.135147 2.190985 12 1 0 -0.292240 -1.154516 1.755870 13 1 0 0.910461 -2.422958 0.009839 14 1 0 0.920048 2.422887 -0.008421 15 6 0 2.019892 -0.707928 -0.691685 16 1 0 2.615876 -1.258292 -1.412520 17 6 0 2.022683 0.698401 -0.696788 18 1 0 2.620733 1.241072 -1.421769 19 6 0 -2.355271 0.001992 0.353017 20 1 0 -3.394481 0.002441 -0.002358 21 1 0 -2.221355 0.003996 1.442887 22 8 0 -1.687669 -1.164228 -0.196241 23 8 0 -1.685624 1.164085 -0.201323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062860 1.1067514 1.0310899 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9859696186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001810 -0.000212 0.000442 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571006413151E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9998 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 -0.005378272 -0.009992360 0.003857252 2 6 0.009777920 -0.001929383 0.001123908 3 6 0.009796069 0.002064223 0.001014650 4 6 -0.005191606 0.010005557 0.004135161 5 1 0.000179253 0.000004204 -0.001778501 6 1 0.000152128 -0.000030069 -0.001756216 7 6 -0.000337222 -0.000043724 0.000655477 8 1 0.000104628 0.000009997 0.000177789 9 1 -0.000218641 0.000124107 -0.000060965 10 6 -0.000414467 -0.000083690 0.000698753 11 1 0.000060271 -0.000062855 0.000164888 12 1 -0.000001701 -0.000062918 -0.000128085 13 1 -0.000332139 0.000372673 0.000217504 14 1 -0.000318888 -0.000343204 0.000243745 15 6 -0.004749934 -0.008873413 -0.004965330 16 1 -0.000590792 -0.000000156 0.000386707 17 6 -0.004663188 0.008848620 -0.004926565 18 1 -0.000598653 0.000001864 0.000390738 19 6 0.000216562 0.000211374 0.000576130 20 1 -0.000013110 0.000034985 0.000020106 21 1 0.000067817 -0.000010426 -0.000195443 22 8 0.001249680 -0.000015922 0.000090740 23 8 0.001204286 -0.000229484 0.000057559 ------------------------------------------------------------------- Cartesian Forces: Max 0.010005557 RMS 0.003302920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007981362 RMS 0.001227912 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06199 0.00160 0.00230 0.00349 0.00503 Eigenvalues --- 0.00869 0.00919 0.01006 0.01206 0.01317 Eigenvalues --- 0.01534 0.01668 0.01816 0.01930 0.02029 Eigenvalues --- 0.02159 0.02446 0.02740 0.02868 0.03086 Eigenvalues --- 0.03660 0.03872 0.04474 0.04856 0.05050 Eigenvalues --- 0.05222 0.05386 0.05505 0.05678 0.06012 Eigenvalues --- 0.06434 0.06522 0.07469 0.07801 0.10160 Eigenvalues --- 0.10238 0.10368 0.10982 0.13263 0.16982 Eigenvalues --- 0.22103 0.22506 0.22769 0.23259 0.23494 Eigenvalues --- 0.23938 0.24733 0.25108 0.25506 0.26269 Eigenvalues --- 0.26560 0.26889 0.27699 0.29151 0.30674 Eigenvalues --- 0.31998 0.33122 0.34437 0.35938 0.40072 Eigenvalues --- 0.51618 0.53480 0.60879 Eigenvectors required to have negative eigenvalues: R9 R1 D14 D12 D10 1 -0.50287 -0.48458 -0.22345 0.22139 0.20339 D8 D67 D18 R10 R5 1 -0.19676 0.18842 -0.18511 -0.12970 -0.12926 RFO step: Lambda0=1.356396209D-03 Lambda=-6.06444271D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01032396 RMS(Int)= 0.00011658 Iteration 2 RMS(Cart)= 0.00011026 RMS(Int)= 0.00006772 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00064 -0.00387 0.00000 0.06622 0.06623 4.06687 R2 2.64620 0.00708 0.00000 -0.00054 -0.00060 2.64560 R3 2.02709 0.00131 0.00000 0.00133 0.00138 2.02846 R4 2.67038 0.00088 0.00000 -0.00142 -0.00145 2.66893 R5 4.44692 -0.00079 0.00000 0.01527 0.01516 4.46208 R6 2.85056 0.00070 0.00000 -0.00212 -0.00209 2.84847 R7 2.05955 0.00027 0.00000 -0.00051 -0.00051 2.05904 R8 2.62673 0.00796 0.00000 -0.00037 -0.00034 2.62638 R9 3.99486 -0.00393 0.00000 0.06921 0.06927 4.06413 R10 4.44815 -0.00084 0.00000 0.01249 0.01236 4.46052 R11 2.85044 0.00075 0.00000 -0.00176 -0.00175 2.84869 R12 2.05963 0.00030 0.00000 -0.00053 -0.00053 2.05910 R13 2.62697 0.00798 0.00000 -0.00041 -0.00039 2.62658 R14 2.02731 0.00133 0.00000 0.00121 0.00127 2.02858 R15 2.67124 0.00076 0.00000 -0.00223 -0.00223 2.66901 R16 2.09727 0.00005 0.00000 0.00059 0.00059 2.09786 R17 2.09541 -0.00032 0.00000 -0.00057 -0.00052 2.09489 R18 2.91211 0.00014 0.00000 -0.00018 -0.00016 2.91195 R19 4.29624 -0.00014 0.00000 0.00785 0.00792 4.30416 R20 2.09744 0.00005 0.00000 0.00044 0.00044 2.09788 R21 2.09447 -0.00006 0.00000 0.00050 0.00050 2.09498 R22 2.05077 0.00007 0.00000 0.00033 0.00033 2.05109 R23 2.65760 -0.00503 0.00000 0.00059 0.00065 2.65825 R24 2.05081 0.00007 0.00000 0.00032 0.00032 2.05113 R25 2.07548 -0.00002 0.00000 -0.00018 -0.00018 2.07529 R26 2.07505 -0.00037 0.00000 -0.00100 -0.00099 2.07406 R27 2.74332 0.00099 0.00000 0.00137 0.00135 2.74468 R28 2.74250 0.00131 0.00000 0.00253 0.00246 2.74496 A1 1.88261 -0.00032 0.00000 -0.00227 -0.00229 1.88032 A2 1.78822 0.00076 0.00000 0.00506 0.00500 1.79321 A3 2.30150 -0.00096 0.00000 0.00160 0.00129 2.30280 A4 1.90562 -0.00084 0.00000 0.00079 0.00080 1.90642 A5 1.93075 0.00103 0.00000 0.01190 0.01183 1.94258 A6 1.70745 0.00016 0.00000 -0.01497 -0.01485 1.69260 A7 1.71020 -0.00003 0.00000 0.00263 0.00258 1.71277 A8 1.67871 0.00024 0.00000 -0.01167 -0.01162 1.66709 A9 2.15607 0.00071 0.00000 -0.01482 -0.01486 2.14120 A10 1.38157 -0.00001 0.00000 0.00717 0.00718 1.38875 A11 1.55614 -0.00020 0.00000 -0.01496 -0.01487 1.54127 A12 2.00187 -0.00006 0.00000 0.00157 0.00157 2.00344 A13 2.09226 -0.00030 0.00000 0.00734 0.00702 2.09929 A14 2.10536 0.00020 0.00000 0.00151 0.00147 2.10683 A15 1.71101 0.00011 0.00000 -0.01799 -0.01785 1.69316 A16 1.70937 -0.00004 0.00000 0.00368 0.00363 1.71300 A17 1.67890 0.00028 0.00000 -0.01140 -0.01137 1.66754 A18 2.16012 0.00068 0.00000 -0.01802 -0.01807 2.14205 A19 1.38201 -0.00002 0.00000 0.00693 0.00695 1.38896 A20 1.55473 -0.00017 0.00000 -0.01339 -0.01328 1.54145 A21 2.00140 0.00001 0.00000 0.00201 0.00199 2.00339 A22 2.09144 -0.00037 0.00000 0.00782 0.00748 2.09892 A23 2.10541 0.00020 0.00000 0.00137 0.00134 2.10675 A24 1.88278 -0.00033 0.00000 -0.00167 -0.00170 1.88107 A25 2.30099 -0.00100 0.00000 0.00151 0.00118 2.30217 A26 1.90500 -0.00077 0.00000 0.00141 0.00140 1.90639 A27 1.78729 0.00075 0.00000 0.00608 0.00603 1.79333 A28 1.93013 0.00101 0.00000 0.01241 0.01234 1.94247 A29 1.88425 0.00002 0.00000 -0.00059 -0.00058 1.88367 A30 1.91828 -0.00004 0.00000 -0.00061 -0.00055 1.91774 A31 1.96475 0.00022 0.00000 0.00509 0.00500 1.96975 A32 1.84762 -0.00004 0.00000 -0.00166 -0.00167 1.84595 A33 1.91287 -0.00010 0.00000 -0.00067 -0.00068 1.91220 A34 1.93177 -0.00007 0.00000 -0.00195 -0.00192 1.92985 A35 2.13897 -0.00007 0.00000 0.01143 0.01141 2.15038 A36 1.96451 0.00037 0.00000 0.00542 0.00532 1.96983 A37 1.88382 0.00001 0.00000 -0.00037 -0.00034 1.88348 A38 1.91966 -0.00016 0.00000 -0.00177 -0.00173 1.91792 A39 1.91323 -0.00023 0.00000 -0.00113 -0.00114 1.91209 A40 1.93184 -0.00007 0.00000 -0.00211 -0.00205 1.92979 A41 1.84641 0.00007 0.00000 -0.00037 -0.00039 1.84602 A42 2.11528 0.00019 0.00000 -0.00071 -0.00070 2.11458 A43 2.05414 -0.00006 0.00000 0.00559 0.00547 2.05961 A44 2.09860 -0.00005 0.00000 -0.00239 -0.00238 2.09623 A45 2.05437 0.00000 0.00000 0.00549 0.00538 2.05975 A46 2.11517 0.00017 0.00000 -0.00061 -0.00061 2.11456 A47 2.09851 -0.00009 0.00000 -0.00239 -0.00239 2.09612 A48 2.02256 0.00008 0.00000 0.00021 0.00023 2.02279 A49 1.88919 -0.00033 0.00000 -0.00073 -0.00072 1.88847 A50 1.88881 -0.00029 0.00000 -0.00032 -0.00032 1.88849 A51 1.89749 -0.00021 0.00000 0.00044 0.00043 1.89792 A52 1.89799 -0.00019 0.00000 0.00002 -0.00001 1.89798 A53 1.86143 0.00103 0.00000 0.00041 0.00041 1.86183 A54 1.80807 -0.00029 0.00000 0.00029 0.00035 1.80842 A55 1.87549 0.00033 0.00000 -0.00130 -0.00132 1.87417 A56 1.87573 0.00024 0.00000 -0.00160 -0.00160 1.87412 D1 -1.10412 0.00026 0.00000 0.00020 0.00027 -1.10385 D2 -3.13632 0.00030 0.00000 0.00136 0.00140 -3.13492 D3 1.01432 0.00004 0.00000 0.00196 0.00203 1.01635 D4 0.90540 -0.00046 0.00000 0.00251 0.00255 0.90795 D5 -1.12680 -0.00042 0.00000 0.00368 0.00368 -1.12312 D6 3.02384 -0.00068 0.00000 0.00428 0.00431 3.02816 D7 0.00254 -0.00003 0.00000 -0.00250 -0.00250 0.00004 D8 -1.83554 -0.00078 0.00000 0.03819 0.03810 -1.79744 D9 1.93187 0.00032 0.00000 0.00440 0.00432 1.93620 D10 1.83571 0.00077 0.00000 -0.03934 -0.03925 1.79646 D11 -0.00236 0.00001 0.00000 0.00135 0.00134 -0.00102 D12 -2.51814 0.00111 0.00000 -0.03243 -0.03243 -2.55057 D13 -1.92809 -0.00035 0.00000 -0.00763 -0.00755 -1.93563 D14 2.51702 -0.00111 0.00000 0.03306 0.03305 2.55007 D15 0.00125 -0.00001 0.00000 -0.00073 -0.00072 0.00053 D16 -1.96193 0.00045 0.00000 0.00351 0.00355 -1.95838 D17 0.03079 0.00012 0.00000 0.00369 0.00368 0.03448 D18 2.69016 -0.00135 0.00000 0.02524 0.02527 2.71543 D19 -3.00168 0.00019 0.00000 0.00969 0.00966 -2.99202 D20 -0.99417 0.00014 0.00000 0.00707 0.00707 -0.98710 D21 1.16781 0.00017 0.00000 0.00772 0.00776 1.17557 D22 -2.83875 -0.00007 0.00000 0.00251 0.00257 -2.83619 D23 -0.83124 -0.00012 0.00000 -0.00011 -0.00002 -0.83127 D24 1.33074 -0.00009 0.00000 0.00055 0.00066 1.33140 D25 -1.21150 0.00023 0.00000 0.00552 0.00550 -1.20600 D26 0.79601 0.00017 0.00000 0.00290 0.00291 0.79892 D27 2.95799 0.00020 0.00000 0.00356 0.00359 2.96158 D28 1.50487 -0.00012 0.00000 0.03078 0.03081 1.53569 D29 -2.77080 -0.00017 0.00000 0.02816 0.02822 -2.74258 D30 -0.60882 -0.00014 0.00000 0.02882 0.02890 -0.57992 D31 -1.15224 -0.00023 0.00000 -0.00848 -0.00856 -1.16079 D32 1.80371 0.00025 0.00000 0.00636 0.00632 1.81004 D33 -1.61009 -0.00056 0.00000 -0.00557 -0.00557 -1.61566 D34 1.34586 -0.00008 0.00000 0.00927 0.00931 1.35517 D35 0.64065 0.00004 0.00000 -0.03151 -0.03158 0.60907 D36 -2.68658 0.00052 0.00000 -0.01667 -0.01670 -2.70329 D37 -2.95158 -0.00040 0.00000 -0.00460 -0.00462 -2.95620 D38 0.00437 0.00008 0.00000 0.01024 0.01025 0.01463 D39 1.09946 -0.00029 0.00000 0.00417 0.00414 1.10360 D40 -0.90900 0.00036 0.00000 0.00045 0.00047 -0.90852 D41 3.13179 -0.00027 0.00000 0.00302 0.00300 3.13479 D42 1.12333 0.00038 0.00000 -0.00070 -0.00066 1.12267 D43 -1.01893 0.00000 0.00000 0.00257 0.00251 -1.01642 D44 -3.02739 0.00065 0.00000 -0.00114 -0.00115 -3.02855 D45 -1.16510 -0.00023 0.00000 -0.01015 -0.01014 -1.17524 D46 3.00440 -0.00018 0.00000 -0.01189 -0.01184 2.99256 D47 0.99784 -0.00017 0.00000 -0.01031 -0.01028 0.98756 D48 -1.32650 0.00008 0.00000 -0.00433 -0.00443 -1.33093 D49 2.84300 0.00014 0.00000 -0.00607 -0.00613 2.83687 D50 0.83644 0.00014 0.00000 -0.00449 -0.00457 0.83187 D51 -2.95601 -0.00024 0.00000 -0.00576 -0.00577 -2.96178 D52 1.21349 -0.00019 0.00000 -0.00750 -0.00747 1.20602 D53 -0.79307 -0.00019 0.00000 -0.00592 -0.00590 -0.79898 D54 0.61374 0.00008 0.00000 -0.03264 -0.03271 0.58103 D55 -1.49995 0.00013 0.00000 -0.03438 -0.03440 -1.53436 D56 2.77667 0.00013 0.00000 -0.03281 -0.03284 2.74383 D57 -1.80159 -0.00025 0.00000 -0.00823 -0.00819 -1.80978 D58 1.15419 0.00022 0.00000 0.00666 0.00675 1.16094 D59 -1.34423 0.00009 0.00000 -0.01046 -0.01052 -1.35475 D60 1.61155 0.00056 0.00000 0.00443 0.00441 1.61596 D61 2.68460 -0.00046 0.00000 0.01806 0.01809 2.70269 D62 -0.64281 0.00001 0.00000 0.03295 0.03303 -0.60978 D63 -0.00309 -0.00007 0.00000 -0.01074 -0.01074 -0.01383 D64 2.95269 0.00040 0.00000 0.00415 0.00420 2.95689 D65 -0.03277 -0.00011 0.00000 -0.00255 -0.00255 -0.03532 D66 1.95945 -0.00043 0.00000 -0.00096 -0.00101 1.95844 D67 -2.68938 0.00136 0.00000 -0.02544 -0.02549 -2.71487 D68 1.71041 0.00020 0.00000 0.01558 0.01557 1.72598 D69 -2.54211 0.00019 0.00000 0.01368 0.01371 -2.52840 D70 -0.47066 0.00000 0.00000 0.01087 0.01092 -0.45974 D71 -0.00295 0.00003 0.00000 0.00232 0.00231 -0.00064 D72 2.09385 0.00012 0.00000 0.00462 0.00458 2.09843 D73 -2.15912 0.00002 0.00000 0.00226 0.00223 -2.15689 D74 -2.10021 -0.00007 0.00000 0.00020 0.00024 -2.09997 D75 -0.00341 0.00002 0.00000 0.00250 0.00251 -0.00091 D76 2.02681 -0.00008 0.00000 0.00014 0.00016 2.02697 D77 2.15154 0.00008 0.00000 0.00377 0.00379 2.15534 D78 -2.03484 0.00017 0.00000 0.00607 0.00606 -2.02878 D79 -0.00462 0.00007 0.00000 0.00371 0.00372 -0.00091 D80 -1.20137 0.00020 0.00000 -0.00954 -0.00955 -1.21092 D81 0.00037 0.00002 0.00000 -0.00005 -0.00006 0.00031 D82 -2.95743 -0.00048 0.00000 -0.01493 -0.01496 -2.97239 D83 2.95801 0.00051 0.00000 0.01486 0.01488 2.97289 D84 0.00021 0.00001 0.00000 -0.00002 -0.00002 0.00019 D85 -2.58513 -0.00002 0.00000 -0.00471 -0.00472 -2.58985 D86 1.56655 0.00052 0.00000 -0.00424 -0.00428 1.56227 D87 -0.45374 -0.00049 0.00000 -0.00496 -0.00499 -0.45872 D88 2.07951 0.00026 0.00000 0.00419 0.00419 2.08370 D89 -1.99312 0.00001 0.00000 0.00426 0.00429 -1.98883 D90 0.05064 0.00023 0.00000 0.00471 0.00471 0.05535 D91 -2.07903 -0.00024 0.00000 -0.00434 -0.00435 -2.08338 D92 1.99353 -0.00002 0.00000 -0.00440 -0.00442 1.98911 D93 -0.04990 -0.00023 0.00000 -0.00514 -0.00514 -0.05504 Item Value Threshold Converged? Maximum Force 0.007981 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.049242 0.001800 NO RMS Displacement 0.010326 0.001200 NO Predicted change in Energy= 3.867309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627548 -0.700091 -0.999527 2 6 0 -1.097923 -1.356224 0.106704 3 6 0 -1.097099 1.355944 0.105978 4 6 0 0.627139 0.699899 -0.999414 5 1 0 0.358136 -1.417538 -1.751132 6 1 0 0.357907 1.416854 -1.751643 7 6 0 -0.696628 -0.770485 1.436353 8 1 0 -1.409030 -1.142053 2.202402 9 1 0 0.297289 -1.159968 1.735271 10 6 0 -0.696635 0.770454 1.436118 11 1 0 -1.409766 1.142141 2.201443 12 1 0 0.297069 1.160001 1.735836 13 1 0 -0.940014 2.430251 0.013866 14 1 0 -0.940761 -2.430486 0.014614 15 6 0 -2.026558 0.703249 -0.695263 16 1 0 -2.624309 1.247616 -1.419443 17 6 0 -2.026785 -0.703435 -0.694974 18 1 0 -2.624621 -1.247819 -1.419100 19 6 0 2.368629 0.000382 0.345166 20 1 0 3.407963 0.000463 -0.009550 21 1 0 2.233868 0.000591 1.434408 22 8 0 1.700388 1.165289 -0.207980 23 8 0 1.700607 -1.165003 -0.207637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.152094 0.000000 3 C 2.902383 2.712168 0.000000 4 C 1.399989 2.902925 2.150647 0.000000 5 H 1.073417 2.361233 3.641259 2.262958 0.000000 6 H 2.262707 3.641821 2.360404 1.073481 2.834392 7 C 2.773429 1.507346 2.540074 3.138048 3.419249 8 H 3.820384 2.129462 3.276017 4.217866 4.339263 9 H 2.792791 2.153454 3.305863 3.323614 3.496434 10 C 3.138205 2.539908 1.507462 2.772935 4.007295 11 H 4.217900 3.275210 2.129424 3.819692 5.029938 12 H 3.324360 3.306276 2.153726 2.793248 4.336633 13 H 3.644621 3.790904 1.089631 2.544961 4.427854 14 H 2.546045 1.089596 3.790757 3.644979 2.414758 15 C 3.017652 2.397279 1.389925 2.671073 3.361453 16 H 3.813721 3.382153 2.161252 3.323903 4.013482 17 C 2.671750 1.389822 2.397265 3.017506 2.704304 18 H 3.324554 2.161166 3.382125 3.813618 3.005976 19 C 2.308728 3.730178 3.729079 2.308680 3.232189 20 H 3.033403 4.707135 4.705981 3.033483 3.787516 21 H 2.999209 3.834654 3.833673 2.999016 3.959435 22 O 2.292853 3.779894 2.821498 1.412381 3.294534 23 O 1.412334 2.822614 3.778980 2.292837 2.061160 6 7 8 9 10 6 H 0.000000 7 C 4.007470 0.000000 8 H 5.030362 1.110139 0.000000 9 H 4.336158 1.108567 1.769197 0.000000 10 C 3.419314 1.540939 2.179995 2.191782 0.000000 11 H 4.339012 2.179924 2.284194 2.903629 1.110149 12 H 3.497454 2.191780 2.903086 2.319969 1.108614 13 H 2.414248 3.511043 4.215569 4.169393 2.199309 14 H 4.428118 2.199215 2.581812 2.471366 3.510881 15 C 2.703857 2.912798 3.490407 3.844391 2.513164 16 H 3.005430 3.993026 4.506127 4.927922 3.478194 17 C 3.361388 2.513238 2.994795 3.393499 2.912593 18 H 4.013296 3.478306 3.821535 4.300621 3.992846 19 C 3.232028 3.343759 4.361787 2.751228 3.343505 20 H 3.787333 4.419577 5.422314 3.750639 4.419340 21 H 3.959287 3.030243 3.894375 2.277664 3.029941 22 O 2.061174 3.492384 4.560948 3.339422 2.933372 23 O 3.294357 2.933443 3.934293 2.396710 3.492090 11 12 13 14 15 11 H 0.000000 12 H 1.769292 0.000000 13 H 2.581741 2.471658 0.000000 14 H 4.214955 4.169703 4.860737 0.000000 15 C 2.993988 3.393834 2.160087 3.391633 0.000000 16 H 3.820608 4.300919 2.507957 4.291769 1.085393 17 C 3.489425 3.844675 3.391683 2.160015 1.406684 18 H 4.505120 4.928234 4.291793 2.507912 2.165245 19 C 4.361840 2.751371 4.118391 4.119521 4.571016 20 H 5.422401 3.750808 4.980896 4.982118 5.522511 21 H 3.894554 2.277341 4.242018 4.243138 4.814609 22 O 3.934325 2.397448 2.936166 4.467082 3.786959 23 O 4.560811 3.339558 4.466296 2.937290 4.197607 16 17 18 19 20 16 H 0.000000 17 C 2.165292 0.000000 18 H 2.495435 1.085413 0.000000 19 C 5.440483 4.571314 5.440881 0.000000 20 H 6.319136 5.522839 6.319581 1.098198 0.000000 21 H 5.770738 4.814881 5.771131 1.097547 1.861052 22 O 4.491928 4.197751 5.098589 1.452420 2.076537 23 O 5.098441 3.787347 4.492450 1.452572 2.076683 21 22 23 21 H 0.000000 22 O 2.082922 0.000000 23 O 2.083095 2.330292 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 -0.631277 0.699566 -0.995654 2 6 0 1.099975 1.356077 0.101282 3 6 0 1.098603 -1.356091 0.102352 4 6 0 -0.631148 -0.700423 -0.994618 5 1 0 -0.365578 1.416462 -1.749105 6 1 0 -0.365920 -1.417930 -1.747743 7 6 0 0.705386 0.771297 1.433358 8 1 0 1.421780 1.143225 2.195499 9 1 0 -0.286908 1.161180 1.737111 10 6 0 0.705082 -0.769641 1.434141 11 1 0 1.422053 -1.140969 2.196045 12 1 0 -0.287150 -1.158788 1.739208 13 1 0 0.940833 -2.430427 0.011757 14 1 0 0.942559 2.430310 0.009289 15 6 0 2.024073 -0.704115 -0.704074 16 1 0 2.617993 -1.249081 -1.430949 17 6 0 2.024583 0.702569 -0.704716 18 1 0 2.618809 1.246353 -1.432257 19 6 0 -2.365581 0.000335 0.358410 20 1 0 -3.406719 0.000233 0.009028 21 1 0 -2.225237 0.000818 1.446947 22 8 0 -1.700419 -1.165073 -0.197384 23 8 0 -1.700168 1.165219 -0.198580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998431 1.0952221 1.0205939 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2124215069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001488 -0.001360 -0.000337 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.545761850759E-02 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001570770 0.001800367 -0.001068915 2 6 -0.002202984 0.000053722 0.000436601 3 6 -0.002231904 -0.000094821 0.000482823 4 6 0.001556604 -0.001789928 -0.001156892 5 1 -0.000081276 -0.000038114 0.000305975 6 1 -0.000060519 0.000045673 0.000301036 7 6 0.000117836 0.000022155 -0.000198435 8 1 -0.000019650 -0.000014804 -0.000030094 9 1 0.000042492 -0.000011754 0.000050932 10 6 0.000122541 0.000005428 -0.000194664 11 1 -0.000011371 0.000020415 -0.000026796 12 1 0.000007702 0.000006987 0.000028869 13 1 0.000145023 -0.000110474 -0.000106904 14 1 0.000132767 0.000095748 -0.000104281 15 6 0.000719344 0.001922287 0.000776596 16 1 0.000115479 -0.000003823 -0.000110284 17 6 0.000690877 -0.001909844 0.000758227 18 1 0.000114274 0.000001837 -0.000107662 19 6 -0.000049231 -0.000034855 0.000002797 20 1 0.000009980 -0.000005937 0.000008738 21 1 -0.000025338 -0.000012108 -0.000014905 22 8 -0.000342597 0.000018993 -0.000020412 23 8 -0.000320819 0.000032851 -0.000012349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231904 RMS 0.000704795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280109 RMS 0.000241500 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08108 0.00160 0.00228 0.00350 0.00505 Eigenvalues --- 0.00869 0.00946 0.01037 0.01213 0.01459 Eigenvalues --- 0.01534 0.01628 0.01824 0.01928 0.02030 Eigenvalues --- 0.02169 0.02448 0.02737 0.02868 0.03088 Eigenvalues --- 0.03677 0.03909 0.04495 0.04858 0.05060 Eigenvalues --- 0.05228 0.05405 0.05512 0.05688 0.06021 Eigenvalues --- 0.06439 0.06526 0.07501 0.07816 0.10174 Eigenvalues --- 0.10240 0.10374 0.10990 0.13269 0.17011 Eigenvalues --- 0.22113 0.22529 0.22788 0.23266 0.23512 Eigenvalues --- 0.23947 0.24739 0.25108 0.25507 0.26273 Eigenvalues --- 0.26564 0.26892 0.27701 0.29169 0.30680 Eigenvalues --- 0.32000 0.33131 0.34469 0.36023 0.40105 Eigenvalues --- 0.51622 0.53497 0.60945 Eigenvectors required to have negative eigenvalues: R9 R1 D14 D12 D10 1 -0.50511 -0.48696 -0.21768 0.21570 0.19714 D8 D67 D18 R23 R10 1 -0.19111 0.18645 -0.18322 -0.13898 -0.13883 RFO step: Lambda0=6.946444598D-05 Lambda=-2.25076798D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00276790 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06687 0.00109 0.00000 -0.01276 -0.01276 4.05411 R2 2.64560 -0.00114 0.00000 0.00150 0.00150 2.64709 R3 2.02846 -0.00025 0.00000 -0.00004 -0.00004 2.02843 R4 2.66893 -0.00022 0.00000 0.00002 0.00001 2.66894 R5 4.46208 0.00033 0.00000 0.00119 0.00118 4.46327 R6 2.84847 -0.00012 0.00000 0.00015 0.00015 2.84862 R7 2.05904 -0.00007 0.00000 -0.00004 -0.00004 2.05900 R8 2.62638 -0.00122 0.00000 0.00136 0.00136 2.62775 R9 4.06413 0.00111 0.00000 -0.01249 -0.01249 4.05165 R10 4.46052 0.00036 0.00000 0.00191 0.00190 4.46242 R11 2.84869 -0.00014 0.00000 0.00002 0.00002 2.84871 R12 2.05910 -0.00008 0.00000 -0.00005 -0.00005 2.05905 R13 2.62658 -0.00123 0.00000 0.00132 0.00132 2.62790 R14 2.02858 -0.00026 0.00000 -0.00006 -0.00005 2.02853 R15 2.66901 -0.00021 0.00000 0.00013 0.00013 2.66914 R16 2.09786 0.00000 0.00000 -0.00002 -0.00002 2.09784 R17 2.09489 0.00007 0.00000 0.00003 0.00004 2.09492 R18 2.91195 0.00005 0.00000 0.00003 0.00003 2.91198 R19 4.30416 0.00003 0.00000 -0.01161 -0.01161 4.29256 R20 2.09788 0.00000 0.00000 -0.00004 -0.00004 2.09784 R21 2.09498 0.00002 0.00000 -0.00006 -0.00006 2.09492 R22 2.05109 0.00001 0.00000 -0.00010 -0.00010 2.05100 R23 2.65825 0.00128 0.00000 -0.00059 -0.00058 2.65766 R24 2.05113 0.00001 0.00000 -0.00010 -0.00010 2.05103 R25 2.07529 0.00001 0.00000 -0.00001 -0.00001 2.07529 R26 2.07406 0.00004 0.00000 0.00007 0.00007 2.07414 R27 2.74468 -0.00015 0.00000 -0.00012 -0.00012 2.74456 R28 2.74496 -0.00021 0.00000 -0.00034 -0.00034 2.74462 A1 1.88032 0.00006 0.00000 0.00039 0.00039 1.88071 A2 1.79321 -0.00018 0.00000 -0.00223 -0.00223 1.79098 A3 2.30280 0.00024 0.00000 -0.00137 -0.00139 2.30141 A4 1.90642 0.00014 0.00000 -0.00033 -0.00033 1.90609 A5 1.94258 -0.00018 0.00000 -0.00149 -0.00149 1.94108 A6 1.69260 -0.00005 0.00000 0.00417 0.00418 1.69678 A7 1.71277 -0.00003 0.00000 -0.00176 -0.00177 1.71101 A8 1.66709 -0.00005 0.00000 0.00155 0.00155 1.66864 A9 2.14120 -0.00018 0.00000 0.00407 0.00406 2.14527 A10 1.38875 -0.00001 0.00000 -0.00208 -0.00208 1.38667 A11 1.54127 0.00004 0.00000 0.00174 0.00175 1.54302 A12 2.00344 0.00004 0.00000 0.00025 0.00025 2.00369 A13 2.09929 0.00006 0.00000 -0.00146 -0.00147 2.09781 A14 2.10683 -0.00005 0.00000 -0.00039 -0.00039 2.10644 A15 1.69316 -0.00004 0.00000 0.00420 0.00421 1.69737 A16 1.71300 -0.00003 0.00000 -0.00205 -0.00205 1.71095 A17 1.66754 -0.00005 0.00000 0.00155 0.00155 1.66908 A18 2.14205 -0.00017 0.00000 0.00396 0.00395 2.14600 A19 1.38896 -0.00002 0.00000 -0.00238 -0.00238 1.38658 A20 1.54145 0.00004 0.00000 0.00187 0.00188 1.54332 A21 2.00339 0.00003 0.00000 0.00021 0.00021 2.00360 A22 2.09892 0.00008 0.00000 -0.00133 -0.00134 2.09758 A23 2.10675 -0.00006 0.00000 -0.00039 -0.00039 2.10636 A24 1.88107 0.00005 0.00000 0.00001 0.00001 1.88108 A25 2.30217 0.00026 0.00000 -0.00117 -0.00118 2.30099 A26 1.90639 0.00013 0.00000 -0.00044 -0.00045 1.90595 A27 1.79333 -0.00018 0.00000 -0.00219 -0.00219 1.79113 A28 1.94247 -0.00018 0.00000 -0.00153 -0.00153 1.94093 A29 1.88367 -0.00002 0.00000 0.00010 0.00010 1.88377 A30 1.91774 0.00000 0.00000 0.00040 0.00041 1.91814 A31 1.96975 0.00001 0.00000 -0.00085 -0.00086 1.96889 A32 1.84595 0.00001 0.00000 0.00001 0.00001 1.84596 A33 1.91220 0.00002 0.00000 0.00009 0.00009 1.91229 A34 1.92985 -0.00001 0.00000 0.00029 0.00029 1.93014 A35 2.15038 0.00003 0.00000 -0.00357 -0.00357 2.14681 A36 1.96983 -0.00001 0.00000 -0.00095 -0.00095 1.96888 A37 1.88348 -0.00002 0.00000 0.00024 0.00024 1.88372 A38 1.91792 0.00002 0.00000 0.00027 0.00027 1.91819 A39 1.91209 0.00004 0.00000 0.00019 0.00019 1.91228 A40 1.92979 -0.00002 0.00000 0.00037 0.00037 1.93016 A41 1.84602 0.00000 0.00000 -0.00006 -0.00006 1.84596 A42 2.11458 0.00000 0.00000 0.00001 0.00001 2.11459 A43 2.05961 -0.00003 0.00000 -0.00112 -0.00112 2.05849 A44 2.09623 0.00002 0.00000 0.00072 0.00072 2.09695 A45 2.05975 -0.00005 0.00000 -0.00117 -0.00117 2.05858 A46 2.11456 0.00000 0.00000 0.00001 0.00001 2.11457 A47 2.09612 0.00003 0.00000 0.00077 0.00077 2.09690 A48 2.02279 -0.00002 0.00000 0.00000 0.00000 2.02279 A49 1.88847 0.00007 0.00000 0.00007 0.00007 1.88854 A50 1.88849 0.00006 0.00000 0.00005 0.00005 1.88854 A51 1.89792 0.00003 0.00000 0.00001 0.00001 1.89793 A52 1.89798 0.00003 0.00000 -0.00011 -0.00011 1.89786 A53 1.86183 -0.00018 0.00000 -0.00003 -0.00003 1.86181 A54 1.80842 0.00012 0.00000 0.00333 0.00334 1.81176 A55 1.87417 -0.00005 0.00000 0.00033 0.00033 1.87450 A56 1.87412 -0.00004 0.00000 0.00037 0.00037 1.87449 D1 -1.10385 0.00000 0.00000 0.00091 0.00091 -1.10294 D2 -3.13492 -0.00003 0.00000 0.00010 0.00011 -3.13482 D3 1.01635 0.00004 0.00000 0.00051 0.00052 1.01687 D4 0.90795 0.00010 0.00000 -0.00033 -0.00033 0.90762 D5 -1.12312 0.00007 0.00000 -0.00114 -0.00114 -1.12426 D6 3.02816 0.00014 0.00000 -0.00073 -0.00073 3.02743 D7 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00003 D8 -1.79744 0.00023 0.00000 -0.00962 -0.00963 -1.80707 D9 1.93620 -0.00012 0.00000 -0.00276 -0.00276 1.93344 D10 1.79646 -0.00022 0.00000 0.00950 0.00950 1.80595 D11 -0.00102 0.00000 0.00000 -0.00012 -0.00012 -0.00114 D12 -2.55057 -0.00035 0.00000 0.00675 0.00674 -2.54382 D13 -1.93563 0.00012 0.00000 0.00254 0.00255 -1.93309 D14 2.55007 0.00035 0.00000 -0.00708 -0.00707 2.54300 D15 0.00053 0.00000 0.00000 -0.00021 -0.00021 0.00032 D16 -1.95838 -0.00006 0.00000 0.00193 0.00193 -1.95645 D17 0.03448 -0.00003 0.00000 0.00116 0.00116 0.03564 D18 2.71543 0.00037 0.00000 -0.00431 -0.00431 2.71112 D19 -2.99202 -0.00002 0.00000 -0.00256 -0.00256 -2.99457 D20 -0.98710 -0.00002 0.00000 -0.00227 -0.00227 -0.98937 D21 1.17557 -0.00003 0.00000 -0.00220 -0.00220 1.17337 D22 -2.83619 0.00001 0.00000 -0.00192 -0.00192 -2.83811 D23 -0.83127 0.00001 0.00000 -0.00164 -0.00164 -0.83291 D24 1.33140 0.00000 0.00000 -0.00157 -0.00157 1.32983 D25 -1.20600 -0.00007 0.00000 -0.00240 -0.00240 -1.20840 D26 0.79892 -0.00007 0.00000 -0.00212 -0.00212 0.79680 D27 2.96158 -0.00008 0.00000 -0.00205 -0.00204 2.95954 D28 1.53569 0.00005 0.00000 -0.00662 -0.00662 1.52907 D29 -2.74258 0.00005 0.00000 -0.00634 -0.00633 -2.74891 D30 -0.57992 0.00004 0.00000 -0.00626 -0.00626 -0.58617 D31 -1.16079 0.00002 0.00000 0.00093 0.00093 -1.15987 D32 1.81004 -0.00007 0.00000 -0.00160 -0.00161 1.80843 D33 -1.61566 0.00011 0.00000 0.00084 0.00084 -1.61481 D34 1.35517 0.00002 0.00000 -0.00169 -0.00169 1.35348 D35 0.60907 -0.00005 0.00000 0.00648 0.00648 0.61555 D36 -2.70329 -0.00015 0.00000 0.00395 0.00395 -2.69934 D37 -2.95620 0.00009 0.00000 0.00214 0.00214 -2.95407 D38 0.01463 0.00000 0.00000 -0.00040 -0.00039 0.01423 D39 1.10360 0.00001 0.00000 -0.00077 -0.00077 1.10283 D40 -0.90852 -0.00008 0.00000 0.00074 0.00074 -0.90778 D41 3.13479 0.00002 0.00000 -0.00006 -0.00006 3.13473 D42 1.12267 -0.00006 0.00000 0.00145 0.00145 1.12412 D43 -1.01642 -0.00005 0.00000 -0.00052 -0.00052 -1.01694 D44 -3.02855 -0.00014 0.00000 0.00099 0.00099 -3.02756 D45 -1.17524 0.00004 0.00000 0.00195 0.00196 -1.17328 D46 2.99256 0.00002 0.00000 0.00215 0.00215 2.99471 D47 0.98756 0.00002 0.00000 0.00195 0.00195 0.98951 D48 -1.33093 0.00000 0.00000 0.00116 0.00116 -1.32977 D49 2.83687 -0.00003 0.00000 0.00136 0.00135 2.83822 D50 0.83187 -0.00002 0.00000 0.00115 0.00115 0.83302 D51 -2.96178 0.00009 0.00000 0.00211 0.00211 -2.95967 D52 1.20602 0.00006 0.00000 0.00231 0.00231 1.20833 D53 -0.79898 0.00007 0.00000 0.00211 0.00210 -0.79687 D54 0.58103 -0.00003 0.00000 0.00606 0.00606 0.58709 D55 -1.53436 -0.00005 0.00000 0.00626 0.00626 -1.52810 D56 2.74383 -0.00004 0.00000 0.00606 0.00606 2.74989 D57 -1.80978 0.00007 0.00000 0.00181 0.00181 -1.80796 D58 1.16094 -0.00002 0.00000 -0.00070 -0.00070 1.16024 D59 -1.35475 -0.00002 0.00000 0.00185 0.00185 -1.35291 D60 1.61596 -0.00011 0.00000 -0.00066 -0.00067 1.61530 D61 2.70269 0.00014 0.00000 -0.00380 -0.00380 2.69889 D62 -0.60978 0.00005 0.00000 -0.00632 -0.00631 -0.61609 D63 -0.01383 -0.00001 0.00000 0.00027 0.00027 -0.01356 D64 2.95689 -0.00010 0.00000 -0.00225 -0.00224 2.95464 D65 -0.03532 0.00003 0.00000 -0.00083 -0.00083 -0.03615 D66 1.95844 0.00005 0.00000 -0.00206 -0.00206 1.95638 D67 -2.71487 -0.00038 0.00000 0.00448 0.00448 -2.71039 D68 1.72598 -0.00002 0.00000 -0.00368 -0.00368 1.72230 D69 -2.52840 -0.00004 0.00000 -0.00336 -0.00335 -2.53175 D70 -0.45974 -0.00002 0.00000 -0.00309 -0.00308 -0.46283 D71 -0.00064 -0.00001 0.00000 0.00011 0.00011 -0.00053 D72 2.09843 -0.00002 0.00000 -0.00008 -0.00008 2.09835 D73 -2.15689 -0.00001 0.00000 0.00018 0.00017 -2.15671 D74 -2.09997 0.00001 0.00000 0.00047 0.00048 -2.09950 D75 -0.00091 0.00000 0.00000 0.00029 0.00029 -0.00062 D76 2.02697 0.00000 0.00000 0.00054 0.00054 2.02751 D77 2.15534 -0.00001 0.00000 0.00024 0.00024 2.15558 D78 -2.02878 -0.00002 0.00000 0.00005 0.00005 -2.02873 D79 -0.00091 -0.00001 0.00000 0.00030 0.00030 -0.00060 D80 -1.21092 -0.00004 0.00000 0.00144 0.00144 -1.20948 D81 0.00031 0.00000 0.00000 -0.00011 -0.00012 0.00020 D82 -2.97239 0.00009 0.00000 0.00247 0.00247 -2.96992 D83 2.97289 -0.00010 0.00000 -0.00267 -0.00267 2.97022 D84 0.00019 0.00000 0.00000 -0.00009 -0.00009 0.00010 D85 -2.58985 0.00001 0.00000 0.00225 0.00225 -2.58761 D86 1.56227 -0.00009 0.00000 0.00214 0.00214 1.56442 D87 -0.45872 0.00009 0.00000 0.00223 0.00223 -0.45649 D88 2.08370 -0.00004 0.00000 0.00160 0.00160 2.08531 D89 -1.98883 -0.00001 0.00000 0.00166 0.00166 -1.98717 D90 0.05535 -0.00006 0.00000 0.00152 0.00152 0.05688 D91 -2.08338 0.00004 0.00000 -0.00174 -0.00174 -2.08511 D92 1.98911 0.00001 0.00000 -0.00170 -0.00170 1.98741 D93 -0.05504 0.00005 0.00000 -0.00164 -0.00165 -0.05669 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.013247 0.001800 NO RMS Displacement 0.002768 0.001200 NO Predicted change in Energy= 2.350090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624099 -0.700343 -1.000666 2 6 0 -1.093311 -1.355046 0.105846 3 6 0 -1.092645 1.354660 0.105169 4 6 0 0.623779 0.700438 -1.000625 5 1 0 0.359780 -1.416689 -1.755098 6 1 0 0.359884 1.416410 -1.755640 7 6 0 -0.695107 -0.770461 1.437022 8 1 0 -1.409626 -1.142124 2.201031 9 1 0 0.297949 -1.160248 1.738469 10 6 0 -0.695124 0.770492 1.436785 11 1 0 -1.410125 1.142367 2.200240 12 1 0 0.297730 1.160417 1.738708 13 1 0 -0.933806 2.428548 0.011507 14 1 0 -0.934417 -2.428907 0.012303 15 6 0 -2.026049 0.703001 -0.693540 16 1 0 -2.624323 1.248007 -1.416729 17 6 0 -2.026262 -0.703374 -0.693239 18 1 0 -2.624657 -1.248466 -1.416288 19 6 0 2.363918 0.000296 0.345865 20 1 0 3.403992 0.000341 -0.006664 21 1 0 2.226858 0.000332 1.434860 22 8 0 1.696866 1.165228 -0.208498 23 8 0 1.697010 -1.164845 -0.208321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.145343 0.000000 3 C 2.897088 2.709706 0.000000 4 C 1.400781 2.897877 2.144038 0.000000 5 H 1.073398 2.361860 3.640125 2.262996 0.000000 6 H 2.262839 3.641136 2.361411 1.073454 2.833099 7 C 2.772641 1.507427 2.539294 3.137695 3.423452 8 H 3.818648 2.129600 3.275218 4.216679 4.342481 9 H 2.796559 2.153835 3.305478 3.327305 3.503511 10 C 3.137654 2.539264 1.507474 2.772252 4.010573 11 H 4.216568 3.274741 2.129598 3.818063 5.032497 12 H 3.327629 3.305872 2.153909 2.796755 4.341890 13 H 3.638891 3.788130 1.089604 2.537095 4.424942 14 H 2.538308 1.089576 3.788013 3.639615 2.413138 15 C 3.014462 2.396784 1.390625 2.667564 3.363357 16 H 3.810699 3.382029 2.161848 3.320112 4.014969 17 C 2.668133 1.390544 2.396789 3.014613 2.707316 18 H 3.320782 2.161775 3.382034 3.810950 3.008314 19 C 2.308899 3.721155 3.720224 2.308965 3.230861 20 H 3.034272 4.698453 4.697492 3.034416 3.785792 21 H 2.998594 3.824506 3.823792 2.998599 3.958504 22 O 2.293189 3.773020 2.813476 1.412449 3.293337 23 O 1.412342 2.814386 3.772050 2.293218 2.060128 6 7 8 9 10 6 H 0.000000 7 C 4.011047 0.000000 8 H 5.033141 1.110127 0.000000 9 H 4.341866 1.108586 1.769210 0.000000 10 C 3.423715 1.540954 2.180066 2.192023 0.000000 11 H 4.342467 2.180061 2.284491 2.903926 1.110127 12 H 3.504263 2.192038 2.903533 2.320666 1.108583 13 H 2.412647 3.510375 4.215462 4.168822 2.199440 14 H 4.425754 2.199440 2.583054 2.471410 3.510351 15 C 2.707339 2.912351 3.487551 3.845430 2.512807 16 H 3.008108 3.992491 4.502933 4.928960 3.477409 17 C 3.363907 2.512864 2.991579 3.394686 2.912252 18 H 4.015496 3.477503 3.817408 4.301383 3.992407 19 C 3.230767 3.338012 4.357339 2.748534 3.337820 20 H 3.785599 4.413725 5.417570 3.746993 4.413550 21 H 3.958555 3.021920 3.887961 2.271523 3.021775 22 O 2.060161 3.489436 4.558509 3.339984 2.929912 23 O 3.293171 2.930003 3.931499 2.397371 3.489156 11 12 13 14 15 11 H 0.000000 12 H 1.769211 0.000000 13 H 2.582962 2.471449 0.000000 14 H 4.215135 4.169162 4.857456 0.000000 15 C 2.991048 3.394850 2.160463 3.390977 0.000000 16 H 3.816792 4.301494 2.508264 4.291575 1.085342 17 C 3.486919 3.845650 3.391027 2.160412 1.406375 18 H 4.502271 4.929205 4.291621 2.508231 2.165391 19 C 4.357343 2.748641 4.108916 4.109903 4.565738 20 H 5.417598 3.747127 4.971218 4.972263 5.518231 21 H 3.888148 2.271488 4.232253 4.233028 4.807395 22 O 3.931404 2.397753 2.926571 4.459844 3.782726 23 O 4.558364 3.340023 4.458923 2.927617 4.193501 16 17 18 19 20 16 H 0.000000 17 C 2.165410 0.000000 18 H 2.496473 1.085357 0.000000 19 C 5.435630 4.566023 5.436034 0.000000 20 H 6.315500 5.518538 6.315945 1.098194 0.000000 21 H 5.763871 4.807602 5.764177 1.097585 1.861084 22 O 4.487689 4.193844 5.095119 1.452358 2.076530 23 O 5.094706 3.782970 4.488094 1.452391 2.076561 21 22 23 21 H 0.000000 22 O 2.082906 0.000000 23 O 2.082887 2.330072 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 -0.628295 0.699856 -0.996802 2 6 0 1.094897 1.354864 0.100499 3 6 0 1.093584 -1.354842 0.101591 4 6 0 -0.628309 -0.700925 -0.995850 5 1 0 -0.367662 1.415647 -1.753041 6 1 0 -0.368442 -1.417452 -1.751735 7 6 0 0.703356 0.771242 1.434071 8 1 0 1.421856 1.143229 2.194181 9 1 0 -0.288054 1.161464 1.740331 10 6 0 0.703006 -0.769712 1.434839 11 1 0 1.421808 -1.141262 2.194876 12 1 0 -0.288386 -1.159201 1.742082 13 1 0 0.934013 -2.428752 0.009442 14 1 0 0.935783 2.428702 0.007069 15 6 0 2.023052 -0.703927 -0.702297 16 1 0 2.617496 -1.249548 -1.428176 17 6 0 2.023601 0.702447 -0.702914 18 1 0 2.618426 1.246924 -1.429364 19 6 0 -2.361383 0.000512 0.359051 20 1 0 -3.403243 0.000489 0.011837 21 1 0 -2.218764 0.001152 1.447331 22 8 0 -1.697448 -1.164941 -0.197952 23 8 0 -1.697037 1.165131 -0.199293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999624 1.0978167 1.0232044 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3643487555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000207 0.000012 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543301781136E-02 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061586 0.000019021 -0.000019385 2 6 -0.000049188 -0.000022351 0.000042266 3 6 -0.000069606 0.000021262 0.000045890 4 6 0.000074064 -0.000021019 -0.000036449 5 1 -0.000012611 -0.000004655 0.000012272 6 1 -0.000004938 0.000004681 0.000015445 7 6 0.000002941 -0.000003753 -0.000017645 8 1 -0.000000739 -0.000001556 -0.000002051 9 1 0.000006105 -0.000003180 0.000004896 10 6 0.000004863 0.000005016 -0.000017631 11 1 -0.000000581 0.000001682 -0.000001304 12 1 0.000002844 -0.000000031 0.000001379 13 1 0.000006795 -0.000008137 -0.000005329 14 1 0.000004700 0.000005311 -0.000002425 15 6 -0.000007919 0.000032282 0.000006646 16 1 0.000004659 0.000000358 -0.000005239 17 6 -0.000016387 -0.000026560 -0.000000894 18 1 0.000004193 0.000000101 -0.000005182 19 6 0.000002932 0.000001884 0.000008386 20 1 0.000001353 -0.000000602 0.000001264 21 1 -0.000004333 0.000000809 -0.000012898 22 8 -0.000009834 -0.000004385 -0.000004624 23 8 -0.000000899 0.000003825 -0.000007387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074064 RMS 0.000020213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048233 RMS 0.000007169 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07864 0.00159 0.00210 0.00343 0.00504 Eigenvalues --- 0.00869 0.00947 0.01043 0.01192 0.01445 Eigenvalues --- 0.01528 0.01567 0.01827 0.01923 0.02030 Eigenvalues --- 0.02172 0.02445 0.02731 0.02868 0.03087 Eigenvalues --- 0.03682 0.03819 0.04478 0.04852 0.05062 Eigenvalues --- 0.05226 0.05414 0.05510 0.05690 0.06019 Eigenvalues --- 0.06442 0.06527 0.07509 0.07820 0.10185 Eigenvalues --- 0.10243 0.10373 0.10989 0.13268 0.17028 Eigenvalues --- 0.22111 0.22531 0.22788 0.23267 0.23523 Eigenvalues --- 0.23945 0.24743 0.25108 0.25508 0.26277 Eigenvalues --- 0.26567 0.26893 0.27701 0.29186 0.30680 Eigenvalues --- 0.32002 0.33130 0.34496 0.36152 0.40161 Eigenvalues --- 0.51624 0.53496 0.61110 Eigenvectors required to have negative eigenvalues: R9 R1 D14 D12 D10 1 -0.50776 -0.49020 -0.21320 0.21090 0.19293 D8 D67 D18 R5 R10 1 -0.18646 0.18445 -0.18135 -0.15042 -0.14919 RFO step: Lambda0=7.581178179D-08 Lambda=-4.33142061D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011462 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05411 0.00004 0.00000 -0.00072 -0.00072 4.05340 R2 2.64709 0.00000 0.00000 0.00013 0.00013 2.64722 R3 2.02843 0.00000 0.00000 0.00002 0.00002 2.02844 R4 2.66894 -0.00001 0.00000 0.00000 0.00000 2.66894 R5 4.46327 0.00001 0.00000 -0.00051 -0.00051 4.46276 R6 2.84862 -0.00001 0.00000 -0.00002 -0.00002 2.84860 R7 2.05900 0.00000 0.00000 -0.00001 -0.00001 2.05899 R8 2.62775 0.00001 0.00000 0.00016 0.00016 2.62790 R9 4.05165 0.00005 0.00000 -0.00012 -0.00012 4.05152 R10 4.46242 0.00001 0.00000 -0.00017 -0.00017 4.46225 R11 2.84871 -0.00001 0.00000 -0.00004 -0.00004 2.84867 R12 2.05905 -0.00001 0.00000 -0.00003 -0.00003 2.05903 R13 2.62790 0.00000 0.00000 0.00011 0.00011 2.62801 R14 2.02853 -0.00001 0.00000 -0.00001 -0.00001 2.02852 R15 2.66914 -0.00001 0.00000 -0.00004 -0.00004 2.66910 R16 2.09784 0.00000 0.00000 0.00001 0.00001 2.09784 R17 2.09492 0.00001 0.00000 0.00002 0.00002 2.09494 R18 2.91198 0.00001 0.00000 0.00002 0.00002 2.91200 R19 4.29256 0.00001 0.00000 -0.00032 -0.00032 4.29223 R20 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R21 2.09492 0.00000 0.00000 0.00001 0.00001 2.09493 R22 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R23 2.65766 0.00003 0.00000 -0.00008 -0.00008 2.65759 R24 2.05103 0.00000 0.00000 -0.00001 -0.00001 2.05102 R25 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07528 R26 2.07414 -0.00001 0.00000 -0.00003 -0.00003 2.07410 R27 2.74456 0.00000 0.00000 -0.00001 -0.00001 2.74455 R28 2.74462 -0.00001 0.00000 -0.00001 -0.00001 2.74461 A1 1.88071 0.00000 0.00000 0.00005 0.00005 1.88076 A2 1.79098 0.00000 0.00000 0.00028 0.00028 1.79126 A3 2.30141 0.00001 0.00000 -0.00008 -0.00008 2.30133 A4 1.90609 0.00000 0.00000 -0.00005 -0.00005 1.90604 A5 1.94108 0.00000 0.00000 -0.00007 -0.00007 1.94101 A6 1.69678 -0.00001 0.00000 0.00009 0.00009 1.69687 A7 1.71101 0.00000 0.00000 -0.00011 -0.00011 1.71090 A8 1.66864 0.00000 0.00000 0.00028 0.00028 1.66891 A9 2.14527 -0.00001 0.00000 0.00016 0.00016 2.14542 A10 1.38667 0.00000 0.00000 -0.00014 -0.00014 1.38653 A11 1.54302 0.00001 0.00000 0.00023 0.00023 1.54325 A12 2.00369 0.00000 0.00000 0.00002 0.00002 2.00372 A13 2.09781 0.00000 0.00000 -0.00010 -0.00010 2.09772 A14 2.10644 0.00000 0.00000 -0.00004 -0.00004 2.10640 A15 1.69737 -0.00001 0.00000 -0.00004 -0.00004 1.69733 A16 1.71095 0.00000 0.00000 -0.00012 -0.00012 1.71083 A17 1.66908 0.00000 0.00000 0.00017 0.00017 1.66925 A18 2.14600 -0.00001 0.00000 -0.00003 -0.00003 2.14597 A19 1.38658 0.00000 0.00000 -0.00015 -0.00015 1.38643 A20 1.54332 0.00001 0.00000 0.00017 0.00017 1.54349 A21 2.00360 0.00000 0.00000 0.00006 0.00006 2.00365 A22 2.09758 0.00000 0.00000 -0.00004 -0.00004 2.09754 A23 2.10636 0.00000 0.00000 -0.00002 -0.00002 2.10634 A24 1.88108 0.00000 0.00000 -0.00006 -0.00006 1.88103 A25 2.30099 0.00001 0.00000 0.00003 0.00003 2.30103 A26 1.90595 0.00000 0.00000 -0.00001 -0.00001 1.90593 A27 1.79113 0.00000 0.00000 0.00018 0.00018 1.79131 A28 1.94093 0.00000 0.00000 -0.00006 -0.00006 1.94088 A29 1.88377 0.00000 0.00000 -0.00002 -0.00002 1.88375 A30 1.91814 0.00000 0.00000 0.00007 0.00007 1.91821 A31 1.96889 0.00000 0.00000 -0.00003 -0.00003 1.96886 A32 1.84596 0.00000 0.00000 -0.00002 -0.00002 1.84594 A33 1.91229 0.00000 0.00000 -0.00002 -0.00002 1.91227 A34 1.93014 0.00000 0.00000 0.00002 0.00002 1.93016 A35 2.14681 0.00000 0.00000 -0.00017 -0.00017 2.14664 A36 1.96888 0.00001 0.00000 -0.00003 -0.00003 1.96885 A37 1.88372 0.00000 0.00000 0.00000 0.00000 1.88372 A38 1.91819 0.00000 0.00000 0.00003 0.00003 1.91822 A39 1.91228 0.00000 0.00000 -0.00002 -0.00002 1.91226 A40 1.93016 0.00000 0.00000 0.00001 0.00001 1.93017 A41 1.84596 0.00000 0.00000 0.00000 0.00000 1.84596 A42 2.11459 0.00000 0.00000 -0.00003 -0.00003 2.11456 A43 2.05849 0.00000 0.00000 -0.00004 -0.00004 2.05845 A44 2.09695 0.00000 0.00000 0.00005 0.00005 2.09700 A45 2.05858 0.00000 0.00000 -0.00006 -0.00006 2.05852 A46 2.11457 0.00000 0.00000 -0.00003 -0.00003 2.11454 A47 2.09690 0.00000 0.00000 0.00006 0.00006 2.09696 A48 2.02279 0.00000 0.00000 0.00004 0.00004 2.02283 A49 1.88854 0.00000 0.00000 0.00003 0.00003 1.88856 A50 1.88854 0.00000 0.00000 0.00000 0.00000 1.88854 A51 1.89793 0.00000 0.00000 -0.00004 -0.00004 1.89789 A52 1.89786 0.00000 0.00000 -0.00002 -0.00002 1.89785 A53 1.86181 0.00000 0.00000 -0.00001 -0.00001 1.86179 A54 1.81176 0.00001 0.00000 0.00030 0.00030 1.81206 A55 1.87450 0.00000 0.00000 0.00002 0.00002 1.87452 A56 1.87449 0.00000 0.00000 0.00002 0.00002 1.87452 D1 -1.10294 0.00000 0.00000 -0.00002 -0.00002 -1.10296 D2 -3.13482 0.00000 0.00000 -0.00005 -0.00005 -3.13486 D3 1.01687 0.00000 0.00000 -0.00005 -0.00005 1.01682 D4 0.90762 0.00000 0.00000 0.00007 0.00007 0.90769 D5 -1.12426 0.00000 0.00000 0.00005 0.00005 -1.12421 D6 3.02743 0.00000 0.00000 0.00005 0.00005 3.02748 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D8 -1.80707 0.00002 0.00000 0.00009 0.00009 -1.80698 D9 1.93344 0.00000 0.00000 0.00018 0.00018 1.93362 D10 1.80595 -0.00002 0.00000 0.00010 0.00010 1.80606 D11 -0.00114 0.00000 0.00000 0.00019 0.00019 -0.00096 D12 -2.54382 -0.00001 0.00000 0.00028 0.00028 -2.54355 D13 -1.93309 0.00000 0.00000 -0.00032 -0.00032 -1.93341 D14 2.54300 0.00001 0.00000 -0.00023 -0.00023 2.54277 D15 0.00032 0.00000 0.00000 -0.00014 -0.00014 0.00018 D16 -1.95645 0.00000 0.00000 0.00020 0.00020 -1.95625 D17 0.03564 0.00000 0.00000 0.00036 0.00036 0.03600 D18 2.71112 0.00001 0.00000 0.00003 0.00003 2.71115 D19 -2.99457 0.00000 0.00000 -0.00007 -0.00007 -2.99464 D20 -0.98937 0.00000 0.00000 -0.00006 -0.00006 -0.98943 D21 1.17337 0.00000 0.00000 -0.00001 -0.00001 1.17336 D22 -2.83811 0.00000 0.00000 -0.00005 -0.00005 -2.83815 D23 -0.83291 0.00000 0.00000 -0.00004 -0.00004 -0.83295 D24 1.32983 0.00000 0.00000 0.00001 0.00001 1.32984 D25 -1.20840 0.00000 0.00000 -0.00013 -0.00013 -1.20854 D26 0.79680 0.00000 0.00000 -0.00013 -0.00013 0.79667 D27 2.95954 0.00000 0.00000 -0.00007 -0.00007 2.95946 D28 1.52907 0.00000 0.00000 -0.00043 -0.00043 1.52864 D29 -2.74891 0.00000 0.00000 -0.00043 -0.00043 -2.74934 D30 -0.58617 0.00000 0.00000 -0.00037 -0.00037 -0.58655 D31 -1.15987 0.00000 0.00000 0.00008 0.00008 -1.15979 D32 1.80843 0.00000 0.00000 -0.00007 -0.00007 1.80836 D33 -1.61481 0.00000 0.00000 0.00002 0.00002 -1.61479 D34 1.35348 0.00000 0.00000 -0.00013 -0.00013 1.35335 D35 0.61555 0.00000 0.00000 0.00034 0.00034 0.61589 D36 -2.69934 -0.00001 0.00000 0.00019 0.00019 -2.69915 D37 -2.95407 0.00000 0.00000 0.00004 0.00004 -2.95402 D38 0.01423 0.00000 0.00000 -0.00011 -0.00011 0.01412 D39 1.10283 0.00000 0.00000 0.00003 0.00003 1.10286 D40 -0.90778 0.00000 0.00000 -0.00002 -0.00002 -0.90780 D41 3.13473 0.00000 0.00000 0.00005 0.00005 3.13478 D42 1.12412 0.00000 0.00000 0.00000 0.00000 1.12412 D43 -1.01694 0.00000 0.00000 0.00004 0.00004 -1.01690 D44 -3.02756 0.00000 0.00000 -0.00001 -0.00001 -3.02757 D45 -1.17328 0.00000 0.00000 -0.00001 -0.00001 -1.17330 D46 2.99471 0.00000 0.00000 0.00002 0.00002 2.99473 D47 0.98951 0.00000 0.00000 0.00001 0.00001 0.98952 D48 -1.32977 0.00000 0.00000 -0.00003 -0.00003 -1.32981 D49 2.83822 0.00000 0.00000 0.00000 0.00000 2.83822 D50 0.83302 0.00000 0.00000 -0.00002 -0.00002 0.83300 D51 -2.95967 0.00000 0.00000 0.00013 0.00013 -2.95953 D52 1.20833 0.00000 0.00000 0.00017 0.00017 1.20850 D53 -0.79687 0.00000 0.00000 0.00015 0.00015 -0.79672 D54 0.58709 0.00000 0.00000 0.00015 0.00015 0.58724 D55 -1.52810 0.00000 0.00000 0.00018 0.00018 -1.52791 D56 2.74989 0.00000 0.00000 0.00017 0.00017 2.75005 D57 -1.80796 0.00000 0.00000 -0.00002 -0.00002 -1.80798 D58 1.16024 0.00000 0.00000 -0.00015 -0.00015 1.16009 D59 -1.35291 0.00000 0.00000 0.00000 0.00000 -1.35291 D60 1.61530 0.00000 0.00000 -0.00013 -0.00013 1.61516 D61 2.69889 0.00001 0.00000 -0.00007 -0.00007 2.69883 D62 -0.61609 0.00000 0.00000 -0.00020 -0.00020 -0.61629 D63 -0.01356 0.00000 0.00000 -0.00007 -0.00007 -0.01363 D64 2.95464 0.00000 0.00000 -0.00020 -0.00020 2.95445 D65 -0.03615 0.00000 0.00000 -0.00014 -0.00014 -0.03628 D66 1.95638 0.00000 0.00000 -0.00012 -0.00012 1.95626 D67 -2.71039 -0.00001 0.00000 -0.00010 -0.00010 -2.71048 D68 1.72230 0.00000 0.00000 -0.00024 -0.00024 1.72206 D69 -2.53175 0.00000 0.00000 -0.00023 -0.00023 -2.53199 D70 -0.46283 0.00000 0.00000 -0.00026 -0.00026 -0.46308 D71 -0.00053 0.00000 0.00000 0.00013 0.00013 -0.00041 D72 2.09835 0.00000 0.00000 0.00010 0.00010 2.09845 D73 -2.15671 0.00000 0.00000 0.00010 0.00010 -2.15661 D74 -2.09950 0.00000 0.00000 0.00019 0.00019 -2.09931 D75 -0.00062 0.00000 0.00000 0.00016 0.00016 -0.00045 D76 2.02751 0.00000 0.00000 0.00016 0.00016 2.02767 D77 2.15558 0.00000 0.00000 0.00021 0.00021 2.15578 D78 -2.02873 0.00000 0.00000 0.00018 0.00018 -2.02855 D79 -0.00060 0.00000 0.00000 0.00018 0.00018 -0.00043 D80 -1.20948 0.00000 0.00000 0.00008 0.00008 -1.20940 D81 0.00020 0.00000 0.00000 -0.00006 -0.00006 0.00014 D82 -2.96992 0.00000 0.00000 0.00010 0.00010 -2.96982 D83 2.97022 0.00000 0.00000 -0.00019 -0.00019 2.97003 D84 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D85 -2.58761 0.00000 0.00000 0.00007 0.00007 -2.58753 D86 1.56442 0.00000 0.00000 0.00004 0.00004 1.56446 D87 -0.45649 0.00000 0.00000 0.00009 0.00009 -0.45640 D88 2.08531 0.00000 0.00000 0.00036 0.00036 2.08567 D89 -1.98717 0.00000 0.00000 0.00040 0.00040 -1.98677 D90 0.05688 0.00000 0.00000 0.00035 0.00035 0.05723 D91 -2.08511 0.00000 0.00000 -0.00046 -0.00046 -2.08558 D92 1.98741 0.00000 0.00000 -0.00050 -0.00050 1.98691 D93 -0.05669 0.00000 0.00000 -0.00044 -0.00044 -0.05712 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000478 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy= 1.624878D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1453 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4008 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0734 -DE/DX = 0.0 ! ! R4 R(1,23) 1.4123 -DE/DX = 0.0 ! ! R5 R(2,5) 2.3619 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5074 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0896 -DE/DX = 0.0 ! ! R8 R(2,17) 1.3905 -DE/DX = 0.0 ! ! R9 R(3,4) 2.144 -DE/DX = 0.0 ! ! R10 R(3,6) 2.3614 -DE/DX = 0.0 ! ! R11 R(3,10) 1.5075 -DE/DX = 0.0 ! ! R12 R(3,13) 1.0896 -DE/DX = 0.0 ! ! R13 R(3,15) 1.3906 -DE/DX = 0.0 ! ! R14 R(4,6) 1.0735 -DE/DX = 0.0 ! ! R15 R(4,22) 1.4124 -DE/DX = 0.0 ! ! R16 R(7,8) 1.1101 -DE/DX = 0.0 ! ! R17 R(7,9) 1.1086 -DE/DX = 0.0 ! ! R18 R(7,10) 1.541 -DE/DX = 0.0 ! ! R19 R(9,21) 2.2715 -DE/DX = 0.0 ! ! R20 R(10,11) 1.1101 -DE/DX = 0.0 ! ! R21 R(10,12) 1.1086 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0853 -DE/DX = 0.0 ! ! R23 R(15,17) 1.4064 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0854 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0982 -DE/DX = 0.0 ! ! R26 R(19,21) 1.0976 -DE/DX = 0.0 ! ! R27 R(19,22) 1.4524 -DE/DX = 0.0 ! ! R28 R(19,23) 1.4524 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.7567 -DE/DX = 0.0 ! ! A2 A(2,1,23) 102.6158 -DE/DX = 0.0 ! ! A3 A(4,1,5) 131.8611 -DE/DX = 0.0 ! ! A4 A(4,1,23) 109.2108 -DE/DX = 0.0 ! ! A5 A(5,1,23) 111.2159 -DE/DX = 0.0 ! ! A6 A(1,2,7) 97.2184 -DE/DX = 0.0 ! ! A7 A(1,2,14) 98.0334 -DE/DX = 0.0 ! ! A8 A(1,2,17) 95.6058 -DE/DX = 0.0 ! ! A9 A(5,2,7) 122.9148 -DE/DX = 0.0 ! ! A10 A(5,2,14) 79.4504 -DE/DX = 0.0 ! ! A11 A(5,2,17) 88.4085 -DE/DX = 0.0 ! ! A12 A(7,2,14) 114.8031 -DE/DX = 0.0 ! ! A13 A(7,2,17) 120.1959 -DE/DX = 0.0 ! ! A14 A(14,2,17) 120.69 -DE/DX = 0.0 ! ! A15 A(4,3,10) 97.2521 -DE/DX = 0.0 ! ! A16 A(4,3,13) 98.0304 -DE/DX = 0.0 ! ! A17 A(4,3,15) 95.6315 -DE/DX = 0.0 ! ! A18 A(6,3,10) 122.9569 -DE/DX = 0.0 ! ! A19 A(6,3,13) 79.4451 -DE/DX = 0.0 ! ! A20 A(6,3,15) 88.4259 -DE/DX = 0.0 ! ! A21 A(10,3,13) 114.7976 -DE/DX = 0.0 ! ! A22 A(10,3,15) 120.1825 -DE/DX = 0.0 ! ! A23 A(13,3,15) 120.6856 -DE/DX = 0.0 ! ! A24 A(1,4,3) 107.7782 -DE/DX = 0.0 ! ! A25 A(1,4,6) 131.8371 -DE/DX = 0.0 ! ! A26 A(1,4,22) 109.2026 -DE/DX = 0.0 ! ! A27 A(3,4,22) 102.6243 -DE/DX = 0.0 ! ! A28 A(6,4,22) 111.2073 -DE/DX = 0.0 ! ! A29 A(2,7,8) 107.9323 -DE/DX = 0.0 ! ! A30 A(2,7,9) 109.9015 -DE/DX = 0.0 ! ! A31 A(2,7,10) 112.8092 -DE/DX = 0.0 ! ! A32 A(8,7,9) 105.7657 -DE/DX = 0.0 ! ! A33 A(8,7,10) 109.566 -DE/DX = 0.0 ! ! A34 A(9,7,10) 110.5888 -DE/DX = 0.0 ! ! A35 A(7,9,21) 123.0031 -DE/DX = 0.0 ! ! A36 A(3,10,7) 112.8086 -DE/DX = 0.0 ! ! A37 A(3,10,11) 107.929 -DE/DX = 0.0 ! ! A38 A(3,10,12) 109.9042 -DE/DX = 0.0 ! ! A39 A(7,10,11) 109.5655 -DE/DX = 0.0 ! ! A40 A(7,10,12) 110.5902 -DE/DX = 0.0 ! ! A41 A(11,10,12) 105.766 -DE/DX = 0.0 ! ! A42 A(3,15,16) 121.157 -DE/DX = 0.0 ! ! A43 A(3,15,17) 117.9427 -DE/DX = 0.0 ! ! A44 A(16,15,17) 120.1463 -DE/DX = 0.0 ! ! A45 A(2,17,15) 117.9478 -DE/DX = 0.0 ! ! A46 A(2,17,18) 121.1558 -DE/DX = 0.0 ! ! A47 A(15,17,18) 120.1433 -DE/DX = 0.0 ! ! A48 A(20,19,21) 115.8974 -DE/DX = 0.0 ! ! A49 A(20,19,22) 108.2052 -DE/DX = 0.0 ! ! A50 A(20,19,23) 108.2054 -DE/DX = 0.0 ! ! A51 A(21,19,22) 108.7435 -DE/DX = 0.0 ! ! A52 A(21,19,23) 108.7396 -DE/DX = 0.0 ! ! A53 A(22,19,23) 106.6737 -DE/DX = 0.0 ! ! A54 A(9,21,19) 103.806 -DE/DX = 0.0 ! ! A55 A(4,22,19) 107.401 -DE/DX = 0.0 ! ! A56 A(1,23,19) 107.4005 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -63.1936 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -179.6117 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 58.2624 -DE/DX = 0.0 ! ! D4 D(23,1,2,7) 52.003 -DE/DX = 0.0 ! ! D5 D(23,1,2,14) -64.4152 -DE/DX = 0.0 ! ! D6 D(23,1,2,17) 173.459 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0017 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -103.5373 -DE/DX = 0.0 ! ! D9 D(2,1,4,22) 110.7778 -DE/DX = 0.0 ! ! D10 D(5,1,4,3) 103.4735 -DE/DX = 0.0 ! ! D11 D(5,1,4,6) -0.0655 -DE/DX = 0.0 ! ! D12 D(5,1,4,22) -145.7504 -DE/DX = 0.0 ! ! D13 D(23,1,4,3) -110.7578 -DE/DX = 0.0 ! ! D14 D(23,1,4,6) 145.7032 -DE/DX = 0.0 ! ! D15 D(23,1,4,22) 0.0183 -DE/DX = 0.0 ! ! D16 D(2,1,23,19) -112.0963 -DE/DX = 0.0 ! ! D17 D(4,1,23,19) 2.0419 -DE/DX = 0.0 ! ! D18 D(5,1,23,19) 155.3356 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -171.5764 -DE/DX = 0.0 ! ! D20 D(1,2,7,9) -56.6867 -DE/DX = 0.0 ! ! D21 D(1,2,7,10) 67.2289 -DE/DX = 0.0 ! ! D22 D(5,2,7,8) -162.6116 -DE/DX = 0.0 ! ! D23 D(5,2,7,9) -47.722 -DE/DX = 0.0 ! ! D24 D(5,2,7,10) 76.1937 -DE/DX = 0.0 ! ! D25 D(14,2,7,8) -69.2363 -DE/DX = 0.0 ! ! D26 D(14,2,7,9) 45.6533 -DE/DX = 0.0 ! ! D27 D(14,2,7,10) 169.569 -DE/DX = 0.0 ! ! D28 D(17,2,7,8) 87.6094 -DE/DX = 0.0 ! ! D29 D(17,2,7,9) -157.501 -DE/DX = 0.0 ! ! D30 D(17,2,7,10) -33.5853 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -66.4555 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 103.6154 -DE/DX = 0.0 ! ! D33 D(5,2,17,15) -92.5219 -DE/DX = 0.0 ! ! D34 D(5,2,17,18) 77.5489 -DE/DX = 0.0 ! ! D35 D(7,2,17,15) 35.2683 -DE/DX = 0.0 ! ! D36 D(7,2,17,18) -154.6608 -DE/DX = 0.0 ! ! D37 D(14,2,17,15) -169.2555 -DE/DX = 0.0 ! ! D38 D(14,2,17,18) 0.8154 -DE/DX = 0.0 ! ! D39 D(10,3,4,1) 63.1877 -DE/DX = 0.0 ! ! D40 D(10,3,4,22) -52.0122 -DE/DX = 0.0 ! ! D41 D(13,3,4,1) 179.607 -DE/DX = 0.0 ! ! D42 D(13,3,4,22) 64.4071 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -58.2665 -DE/DX = 0.0 ! ! D44 D(15,3,4,22) -173.4663 -DE/DX = 0.0 ! ! D45 D(4,3,10,7) -67.2242 -DE/DX = 0.0 ! ! D46 D(4,3,10,11) 171.5843 -DE/DX = 0.0 ! ! D47 D(4,3,10,12) 56.6947 -DE/DX = 0.0 ! ! D48 D(6,3,10,7) -76.1905 -DE/DX = 0.0 ! ! D49 D(6,3,10,11) 162.618 -DE/DX = 0.0 ! ! D50 D(6,3,10,12) 47.7284 -DE/DX = 0.0 ! ! D51 D(13,3,10,7) -169.5764 -DE/DX = 0.0 ! ! D52 D(13,3,10,11) 69.2321 -DE/DX = 0.0 ! ! D53 D(13,3,10,12) -45.6575 -DE/DX = 0.0 ! ! D54 D(15,3,10,7) 33.6379 -DE/DX = 0.0 ! ! D55 D(15,3,10,11) -87.5536 -DE/DX = 0.0 ! ! D56 D(15,3,10,12) 157.5569 -DE/DX = 0.0 ! ! D57 D(4,3,15,16) -103.5886 -DE/DX = 0.0 ! ! D58 D(4,3,15,17) 66.4769 -DE/DX = 0.0 ! ! D59 D(6,3,15,16) -77.5159 -DE/DX = 0.0 ! ! D60 D(6,3,15,17) 92.5496 -DE/DX = 0.0 ! ! D61 D(10,3,15,16) 154.6352 -DE/DX = 0.0 ! ! D62 D(10,3,15,17) -35.2994 -DE/DX = 0.0 ! ! D63 D(13,3,15,16) -0.777 -DE/DX = 0.0 ! ! D64 D(13,3,15,17) 169.2885 -DE/DX = 0.0 ! ! D65 D(1,4,22,19) -2.071 -DE/DX = 0.0 ! ! D66 D(3,4,22,19) 112.0923 -DE/DX = 0.0 ! ! D67 D(6,4,22,19) -155.2937 -DE/DX = 0.0 ! ! D68 D(2,7,9,21) 98.6805 -DE/DX = 0.0 ! ! D69 D(8,7,9,21) -145.0588 -DE/DX = 0.0 ! ! D70 D(10,7,9,21) -26.5181 -DE/DX = 0.0 ! ! D71 D(2,7,10,3) -0.0305 -DE/DX = 0.0 ! ! D72 D(2,7,10,11) 120.2263 -DE/DX = 0.0 ! ! D73 D(2,7,10,12) -123.5705 -DE/DX = 0.0 ! ! D74 D(8,7,10,3) -120.2923 -DE/DX = 0.0 ! ! D75 D(8,7,10,11) -0.0354 -DE/DX = 0.0 ! ! D76 D(8,7,10,12) 116.1677 -DE/DX = 0.0 ! ! D77 D(9,7,10,3) 123.5054 -DE/DX = 0.0 ! ! D78 D(9,7,10,11) -116.2378 -DE/DX = 0.0 ! ! D79 D(9,7,10,12) -0.0346 -DE/DX = 0.0 ! ! D80 D(7,9,21,19) -69.298 -DE/DX = 0.0 ! ! D81 D(3,15,17,2) 0.0112 -DE/DX = 0.0 ! ! D82 D(3,15,17,18) -170.1641 -DE/DX = 0.0 ! ! D83 D(16,15,17,2) 170.181 -DE/DX = 0.0 ! ! D84 D(16,15,17,18) 0.0057 -DE/DX = 0.0 ! ! D85 D(20,19,21,9) -148.2589 -DE/DX = 0.0 ! ! D86 D(22,19,21,9) 89.6345 -DE/DX = 0.0 ! ! D87 D(23,19,21,9) -26.155 -DE/DX = 0.0 ! ! D88 D(20,19,22,4) 119.4793 -DE/DX = 0.0 ! ! D89 D(21,19,22,4) -113.8566 -DE/DX = 0.0 ! ! D90 D(23,19,22,4) 3.2588 -DE/DX = 0.0 ! ! D91 D(20,19,23,1) -119.4683 -DE/DX = 0.0 ! ! D92 D(21,19,23,1) 113.87 -DE/DX = 0.0 ! ! D93 D(22,19,23,1) -3.2479 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624099 -0.700343 -1.000666 2 6 0 -1.093311 -1.355046 0.105846 3 6 0 -1.092645 1.354660 0.105169 4 6 0 0.623779 0.700438 -1.000625 5 1 0 0.359780 -1.416689 -1.755098 6 1 0 0.359884 1.416410 -1.755640 7 6 0 -0.695107 -0.770461 1.437022 8 1 0 -1.409626 -1.142124 2.201031 9 1 0 0.297949 -1.160248 1.738469 10 6 0 -0.695124 0.770492 1.436785 11 1 0 -1.410125 1.142367 2.200240 12 1 0 0.297730 1.160417 1.738708 13 1 0 -0.933806 2.428548 0.011507 14 1 0 -0.934417 -2.428907 0.012303 15 6 0 -2.026049 0.703001 -0.693540 16 1 0 -2.624323 1.248007 -1.416729 17 6 0 -2.026262 -0.703374 -0.693239 18 1 0 -2.624657 -1.248466 -1.416288 19 6 0 2.363918 0.000296 0.345865 20 1 0 3.403992 0.000341 -0.006664 21 1 0 2.226858 0.000332 1.434860 22 8 0 1.696866 1.165228 -0.208498 23 8 0 1.697010 -1.164845 -0.208321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.145343 0.000000 3 C 2.897088 2.709706 0.000000 4 C 1.400781 2.897877 2.144038 0.000000 5 H 1.073398 2.361860 3.640125 2.262996 0.000000 6 H 2.262839 3.641136 2.361411 1.073454 2.833099 7 C 2.772641 1.507427 2.539294 3.137695 3.423452 8 H 3.818648 2.129600 3.275218 4.216679 4.342481 9 H 2.796559 2.153835 3.305478 3.327305 3.503511 10 C 3.137654 2.539264 1.507474 2.772252 4.010573 11 H 4.216568 3.274741 2.129598 3.818063 5.032497 12 H 3.327629 3.305872 2.153909 2.796755 4.341890 13 H 3.638891 3.788130 1.089604 2.537095 4.424942 14 H 2.538308 1.089576 3.788013 3.639615 2.413138 15 C 3.014462 2.396784 1.390625 2.667564 3.363357 16 H 3.810699 3.382029 2.161848 3.320112 4.014969 17 C 2.668133 1.390544 2.396789 3.014613 2.707316 18 H 3.320782 2.161775 3.382034 3.810950 3.008314 19 C 2.308899 3.721155 3.720224 2.308965 3.230861 20 H 3.034272 4.698453 4.697492 3.034416 3.785792 21 H 2.998594 3.824506 3.823792 2.998599 3.958504 22 O 2.293189 3.773020 2.813476 1.412449 3.293337 23 O 1.412342 2.814386 3.772050 2.293218 2.060128 6 7 8 9 10 6 H 0.000000 7 C 4.011047 0.000000 8 H 5.033141 1.110127 0.000000 9 H 4.341866 1.108586 1.769210 0.000000 10 C 3.423715 1.540954 2.180066 2.192023 0.000000 11 H 4.342467 2.180061 2.284491 2.903926 1.110127 12 H 3.504263 2.192038 2.903533 2.320666 1.108583 13 H 2.412647 3.510375 4.215462 4.168822 2.199440 14 H 4.425754 2.199440 2.583054 2.471410 3.510351 15 C 2.707339 2.912351 3.487551 3.845430 2.512807 16 H 3.008108 3.992491 4.502933 4.928960 3.477409 17 C 3.363907 2.512864 2.991579 3.394686 2.912252 18 H 4.015496 3.477503 3.817408 4.301383 3.992407 19 C 3.230767 3.338012 4.357339 2.748534 3.337820 20 H 3.785599 4.413725 5.417570 3.746993 4.413550 21 H 3.958555 3.021920 3.887961 2.271523 3.021775 22 O 2.060161 3.489436 4.558509 3.339984 2.929912 23 O 3.293171 2.930003 3.931499 2.397371 3.489156 11 12 13 14 15 11 H 0.000000 12 H 1.769211 0.000000 13 H 2.582962 2.471449 0.000000 14 H 4.215135 4.169162 4.857456 0.000000 15 C 2.991048 3.394850 2.160463 3.390977 0.000000 16 H 3.816792 4.301494 2.508264 4.291575 1.085342 17 C 3.486919 3.845650 3.391027 2.160412 1.406375 18 H 4.502271 4.929205 4.291621 2.508231 2.165391 19 C 4.357343 2.748641 4.108916 4.109903 4.565738 20 H 5.417598 3.747127 4.971218 4.972263 5.518231 21 H 3.888148 2.271488 4.232253 4.233028 4.807395 22 O 3.931404 2.397753 2.926571 4.459844 3.782726 23 O 4.558364 3.340023 4.458923 2.927617 4.193501 16 17 18 19 20 16 H 0.000000 17 C 2.165410 0.000000 18 H 2.496473 1.085357 0.000000 19 C 5.435630 4.566023 5.436034 0.000000 20 H 6.315500 5.518538 6.315945 1.098194 0.000000 21 H 5.763871 4.807602 5.764177 1.097585 1.861084 22 O 4.487689 4.193844 5.095119 1.452358 2.076530 23 O 5.094706 3.782970 4.488094 1.452391 2.076561 21 22 23 21 H 0.000000 22 O 2.082906 0.000000 23 O 2.082887 2.330072 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 -0.628295 0.699856 -0.996802 2 6 0 1.094897 1.354864 0.100499 3 6 0 1.093584 -1.354842 0.101591 4 6 0 -0.628309 -0.700925 -0.995850 5 1 0 -0.367662 1.415647 -1.753041 6 1 0 -0.368442 -1.417452 -1.751735 7 6 0 0.703356 0.771242 1.434071 8 1 0 1.421856 1.143229 2.194181 9 1 0 -0.288054 1.161464 1.740331 10 6 0 0.703006 -0.769712 1.434839 11 1 0 1.421808 -1.141262 2.194876 12 1 0 -0.288386 -1.159201 1.742082 13 1 0 0.934013 -2.428752 0.009442 14 1 0 0.935783 2.428702 0.007069 15 6 0 2.023052 -0.703927 -0.702297 16 1 0 2.617496 -1.249548 -1.428176 17 6 0 2.023601 0.702447 -0.702914 18 1 0 2.618426 1.246924 -1.429364 19 6 0 -2.361383 0.000512 0.359051 20 1 0 -3.403243 0.000489 0.011837 21 1 0 -2.218764 0.001152 1.447331 22 8 0 -1.697448 -1.164941 -0.197952 23 8 0 -1.697037 1.165131 -0.199293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999624 1.0978167 1.0232044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06194 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94383 -0.87095 -0.80573 -0.78359 -0.76467 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59961 -0.57202 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48979 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05899 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16615 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19415 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20875 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23073 0.23449 0.23712 0.23926 Alpha virt. eigenvalues -- 0.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06194 -0.97186 -0.94749 1 1 C 1S 0.29186 0.07895 -0.15742 0.36395 -0.22033 2 1PX -0.13049 0.09778 0.11547 0.00272 0.01725 3 1PY -0.06997 -0.01772 -0.11114 -0.07839 0.04196 4 1PZ 0.10488 -0.00696 -0.08462 -0.04905 0.00416 5 2 C 1S 0.07565 0.34941 -0.04568 -0.01447 0.04555 6 1PX -0.01824 0.03882 0.01512 0.02027 0.12750 7 1PY -0.02591 -0.10885 -0.00245 0.00159 -0.03218 8 1PZ 0.00112 0.00652 0.00276 -0.13295 -0.13717 9 3 C 1S 0.07571 0.34949 0.04546 -0.01385 0.04199 10 1PX -0.01825 0.03891 -0.01520 0.02022 0.12727 11 1PY 0.02593 0.10880 -0.00254 -0.00175 0.03209 12 1PZ 0.00109 0.00643 -0.00276 -0.13299 -0.13713 13 4 C 1S 0.29179 0.07917 0.15748 0.36404 -0.22094 14 1PX -0.13043 0.09774 -0.11559 0.00276 0.01690 15 1PY 0.07017 0.01755 -0.11094 0.07826 -0.04152 16 1PZ 0.10472 -0.00688 0.08474 -0.04919 0.00421 17 5 H 1S 0.07242 0.05044 -0.06544 0.16176 -0.08314 18 6 H 1S 0.07241 0.05051 0.06543 0.16186 -0.08368 19 7 C 1S 0.08107 0.32366 -0.02512 -0.30804 -0.28283 20 1PX -0.01142 0.03522 0.00479 0.00651 0.03105 21 1PY -0.01309 -0.05004 -0.01499 0.05615 0.05062 22 1PZ -0.02365 -0.07928 0.01050 -0.03809 -0.04098 23 8 H 1S 0.02515 0.12580 -0.00902 -0.14076 -0.12373 24 9 H 1S 0.04719 0.11256 -0.02055 -0.14383 -0.13390 25 10 C 1S 0.08108 0.32370 0.02489 -0.30776 -0.28458 26 1PX -0.01142 0.03523 -0.00484 0.00651 0.03081 27 1PY 0.01307 0.04992 -0.01505 -0.05635 -0.04964 28 1PZ -0.02367 -0.07936 -0.01044 -0.03814 -0.04032 29 11 H 1S 0.02515 0.12583 0.00892 -0.14063 -0.12454 30 12 H 1S 0.04718 0.11257 0.02047 -0.14371 -0.13470 31 13 H 1S 0.02720 0.11189 0.02568 0.00023 -0.00140 32 14 H 1S 0.02717 0.11184 -0.02573 -0.00006 0.00030 33 15 C 1S 0.05038 0.35478 0.01487 0.14102 0.38366 34 1PX -0.02396 -0.08926 -0.00889 -0.01444 0.01207 35 1PY 0.00887 0.06375 -0.01135 0.03184 0.09566 36 1PZ 0.01353 0.07421 0.00398 -0.03792 -0.02333 37 16 H 1S 0.01265 0.10627 0.00629 0.06580 0.16408 38 17 C 1S 0.05037 0.35477 -0.01517 0.14075 0.38555 39 1PX -0.02395 -0.08928 0.00894 -0.01435 0.01138 40 1PY -0.00884 -0.06362 -0.01130 -0.03206 -0.09435 41 1PZ 0.01354 0.07427 -0.00403 -0.03796 -0.02275 42 18 H 1S 0.01265 0.10627 -0.00638 0.06567 0.16495 43 19 C 1S 0.33186 -0.11908 0.00017 -0.34954 0.29618 44 1PX 0.15156 -0.02325 0.00000 0.02435 -0.03452 45 1PY -0.00006 -0.00006 -0.25061 0.00000 -0.00024 46 1PZ -0.11791 0.04120 0.00011 -0.04428 0.00187 47 20 H 1S 0.10121 -0.04737 0.00006 -0.15738 0.14579 48 21 H 1S 0.10827 -0.02763 0.00005 -0.18245 0.12004 49 22 O 1S 0.47119 -0.14665 0.62436 -0.04717 0.05237 50 1PX 0.05741 0.03531 0.05463 0.16515 -0.14888 51 1PY 0.21076 -0.05204 0.08863 -0.04790 0.05389 52 1PZ -0.03234 -0.00505 -0.03468 -0.15664 0.10297 53 23 O 1S 0.47142 -0.14712 -0.62414 -0.04710 0.05169 54 1PX 0.05736 0.03526 -0.05465 0.16512 -0.14849 55 1PY -0.21085 0.05208 0.08853 0.04763 -0.05355 56 1PZ -0.03215 -0.00507 0.03464 -0.15669 0.10286 6 7 8 9 10 O O O O O Eigenvalues -- -0.94383 -0.87095 -0.80573 -0.78359 -0.76467 1 1 C 1S -0.08351 0.26137 0.33703 0.09360 -0.04170 2 1PX -0.05043 0.11495 -0.02716 -0.02447 0.06273 3 1PY -0.05878 -0.21547 0.22896 0.06347 0.08155 4 1PZ -0.00109 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1PX 0.00000 0.00000 0.00000 0.00000 1.48812 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.39658 52 1PZ 0.00000 1.68411 53 23 O 1S 0.00000 0.00000 1.85706 54 1PX 0.00000 0.00000 0.00000 1.48815 55 1PY 0.00000 0.00000 0.00000 0.00000 1.39673 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.68382 Gross orbital populations: 1 1 1 C 1S 1.13190 2 1PX 0.90489 3 1PY 0.97689 4 1PZ 0.97948 5 2 C 1S 1.12205 6 1PX 0.94925 7 1PY 1.04517 8 1PZ 0.96443 9 3 C 1S 1.12205 10 1PX 0.94910 11 1PY 1.04515 12 1PZ 0.96432 13 4 C 1S 1.13192 14 1PX 0.90480 15 1PY 0.97701 16 1PZ 0.97937 17 5 H 1S 0.82322 18 6 H 1S 0.82326 19 7 C 1S 1.08577 20 1PX 1.14043 21 1PY 0.99975 22 1PZ 1.03228 23 8 H 1S 0.86220 24 9 H 1S 0.85744 25 10 C 1S 1.08578 26 1PX 1.14048 27 1PY 0.99971 28 1PZ 1.03231 29 11 H 1S 0.86220 30 12 H 1S 0.85745 31 13 H 1S 0.87018 32 14 H 1S 0.87017 33 15 C 1S 1.10312 34 1PX 1.02341 35 1PY 1.00415 36 1PZ 1.07085 37 16 H 1S 0.85786 38 17 C 1S 1.10311 39 1PX 1.02337 40 1PY 1.00405 41 1PZ 1.07073 42 18 H 1S 0.85788 43 19 C 1S 1.12623 44 1PX 0.96794 45 1PY 0.68994 46 1PZ 1.00721 47 20 H 1S 0.87187 48 21 H 1S 0.87621 49 22 O 1S 1.85708 50 1PX 1.48812 51 1PY 1.39658 52 1PZ 1.68411 53 23 O 1S 1.85706 54 1PX 1.48815 55 1PY 1.39673 56 1PZ 1.68382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993170 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080894 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080632 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993087 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823219 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823255 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870183 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870173 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.201531 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857856 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.201264 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857875 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791320 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871867 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876205 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425892 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425767 Mulliken charges: 1 1 C 0.006830 2 C -0.080894 3 C -0.080632 4 C 0.006913 5 H 0.176781 6 H 0.176745 7 C -0.258231 8 H 0.137795 9 H 0.142557 10 C -0.258279 11 H 0.137799 12 H 0.142548 13 H 0.129817 14 H 0.129827 15 C -0.201531 16 H 0.142144 17 C -0.201264 18 H 0.142125 19 C 0.208680 20 H 0.128133 21 H 0.123795 22 O -0.425892 23 O -0.425767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183612 2 C 0.048933 3 C 0.049185 4 C 0.183658 7 C 0.022121 10 C 0.022068 15 C -0.059388 17 C -0.059139 19 C 0.460609 22 O -0.425892 23 O -0.425767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0684 Y= 0.0006 Z= 0.2344 Tot= 0.2442 N-N= 3.833643487555D+02 E-N=-6.904626442232D+02 KE=-3.754906746932D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169893 -1.024692 2 O -1.083889 -1.115496 3 O -1.061945 -0.869008 4 O -0.971862 -0.974438 5 O -0.947494 -0.964113 6 O -0.943825 -0.982718 7 O -0.870951 -0.804198 8 O -0.805734 -0.745590 9 O -0.783591 -0.807153 10 O -0.764674 -0.793702 11 O -0.657738 -0.622415 12 O -0.646356 -0.619377 13 O -0.624527 -0.617298 14 O -0.599607 -0.643709 15 O -0.572016 -0.472083 16 O -0.570930 -0.540364 17 O -0.557998 -0.580328 18 O -0.524331 -0.499597 19 O -0.503393 -0.527382 20 O -0.500864 -0.465126 21 O -0.492306 -0.516496 22 O -0.489785 -0.350400 23 O -0.474270 -0.404887 24 O -0.463240 -0.468014 25 O -0.433049 -0.424576 26 O -0.424101 -0.433284 27 O -0.422740 -0.444427 28 O -0.392720 -0.386272 29 O -0.308201 -0.376314 30 O -0.301896 -0.301076 31 V 0.011613 -0.282774 32 V 0.014579 -0.299760 33 V 0.058987 -0.187661 34 V 0.079002 -0.152305 35 V 0.086243 -0.259066 36 V 0.109591 -0.133743 37 V 0.150533 -0.219133 38 V 0.153199 -0.229139 39 V 0.159001 -0.146285 40 V 0.166147 -0.167131 41 V 0.177834 -0.273427 42 V 0.179292 -0.222157 43 V 0.184523 -0.186232 44 V 0.185227 -0.246043 45 V 0.194154 -0.229576 46 V 0.202631 -0.265642 47 V 0.207603 -0.260449 48 V 0.208746 -0.242819 49 V 0.213934 -0.269466 50 V 0.217959 -0.266525 51 V 0.223411 -0.252213 52 V 0.230726 -0.264179 53 V 0.234487 -0.249908 54 V 0.237116 -0.260427 55 V 0.239255 -0.215164 56 V 0.239910 -0.249467 Total kinetic energy from orbitals=-3.754906746932D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C9H12O2|ALS15|06-Feb-2018| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,0.6240986009,-0 .7003434759,-1.0006657093|C,-1.09331089,-1.3550458953,0.1058457059|C,- 1.0926453738,1.3546603922,0.1051685867|C,0.6237792162,0.7004379808,-1. 0006253254|H,0.359779781,-1.4166893343,-1.7550975388|H,0.3598838848,1. 4164099358,-1.7556395885|C,-0.6951067802,-0.7704613022,1.4370215687|H, -1.4096259979,-1.1421243676,2.2010314608|H,0.2979486068,-1.1602484095, 1.7384688253|C,-0.695123693,0.7704922582,1.4367847087|H,-1.4101253193, 1.1423667042,2.2002400345|H,0.2977297851,1.1604172397,1.7387082459|H,- 0.9338058146,2.4285482962,0.0115073458|H,-0.9344170861,-2.4289071925,0 .0123029335|C,-2.026048734,0.703001146,-0.6935399128|H,-2.6243233046,1 .2480072218,-1.4167290885|C,-2.0262620548,-0.7033737692,-0.6932393017| H,-2.6246570658,-1.2484657626,-1.4162877267|C,2.3639179822,0.000295746 1,0.34586529|H,3.4039917411,0.0003406758,-0.0066635937|H,2.2268577525, 0.000331572,1.4348595028|O,1.6968662708,1.1652278432,-0.2084979361|O,1 .6970104925,-1.164844503,-0.208321487||Version=EM64W-G09RevD.01|State= 1-A|HF=-0.005433|RMSD=9.640e-009|RMSF=2.021e-005|Dipole=0.0273689,-0.0 001828,0.0920823|PG=C01 [X(C9H12O2)]||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 18:11:32 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_guessts_tsberny_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6240986009,-0.7003434759,-1.0006657093 C,0,-1.09331089,-1.3550458953,0.1058457059 C,0,-1.0926453738,1.3546603922,0.1051685867 C,0,0.6237792162,0.7004379808,-1.0006253254 H,0,0.359779781,-1.4166893343,-1.7550975388 H,0,0.3598838848,1.4164099358,-1.7556395885 C,0,-0.6951067802,-0.7704613022,1.4370215687 H,0,-1.4096259979,-1.1421243676,2.2010314608 H,0,0.2979486068,-1.1602484095,1.7384688253 C,0,-0.695123693,0.7704922582,1.4367847087 H,0,-1.4101253193,1.1423667042,2.2002400345 H,0,0.2977297851,1.1604172397,1.7387082459 H,0,-0.9338058146,2.4285482962,0.0115073458 H,0,-0.9344170861,-2.4289071925,0.0123029335 C,0,-2.026048734,0.703001146,-0.6935399128 H,0,-2.6243233046,1.2480072218,-1.4167290885 C,0,-2.0262620548,-0.7033737692,-0.6932393017 H,0,-2.6246570658,-1.2484657626,-1.4162877267 C,0,2.3639179822,0.0002957461,0.34586529 H,0,3.4039917411,0.0003406758,-0.0066635937 H,0,2.2268577525,0.000331572,1.4348595028 O,0,1.6968662708,1.1652278432,-0.2084979361 O,0,1.6970104925,-1.164844503,-0.208321487 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1453 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4008 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0734 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.4123 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.3619 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.3905 calculate D2E/DX2 analytically ! ! R9 R(3,4) 2.144 calculate D2E/DX2 analytically ! ! R10 R(3,6) 2.3614 calculate D2E/DX2 analytically ! ! R11 R(3,10) 1.5075 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(3,15) 1.3906 calculate D2E/DX2 analytically ! ! R14 R(4,6) 1.0735 calculate D2E/DX2 analytically ! ! R15 R(4,22) 1.4124 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.541 calculate D2E/DX2 analytically ! ! R19 R(9,21) 2.2715 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.1101 calculate D2E/DX2 analytically ! ! R21 R(10,12) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.0853 calculate D2E/DX2 analytically ! ! R23 R(15,17) 1.4064 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0854 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.4524 calculate D2E/DX2 analytically ! ! R28 R(19,23) 1.4524 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.7567 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 102.6158 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 131.8611 calculate D2E/DX2 analytically ! ! A4 A(4,1,23) 109.2108 calculate D2E/DX2 analytically ! ! A5 A(5,1,23) 111.2159 calculate D2E/DX2 analytically ! ! A6 A(1,2,7) 97.2184 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 98.0334 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 95.6058 calculate D2E/DX2 analytically ! ! A9 A(5,2,7) 122.9148 calculate D2E/DX2 analytically ! ! A10 A(5,2,14) 79.4504 calculate D2E/DX2 analytically ! ! A11 A(5,2,17) 88.4085 calculate D2E/DX2 analytically ! ! A12 A(7,2,14) 114.8031 calculate D2E/DX2 analytically ! ! A13 A(7,2,17) 120.1959 calculate D2E/DX2 analytically ! ! A14 A(14,2,17) 120.69 calculate D2E/DX2 analytically ! ! A15 A(4,3,10) 97.2521 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 98.0304 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 95.6315 calculate D2E/DX2 analytically ! ! A18 A(6,3,10) 122.9569 calculate D2E/DX2 analytically ! ! A19 A(6,3,13) 79.4451 calculate D2E/DX2 analytically ! ! A20 A(6,3,15) 88.4259 calculate D2E/DX2 analytically ! ! A21 A(10,3,13) 114.7976 calculate D2E/DX2 analytically ! ! A22 A(10,3,15) 120.1825 calculate D2E/DX2 analytically ! ! A23 A(13,3,15) 120.6856 calculate D2E/DX2 analytically ! ! A24 A(1,4,3) 107.7782 calculate D2E/DX2 analytically ! ! A25 A(1,4,6) 131.8371 calculate D2E/DX2 analytically ! ! A26 A(1,4,22) 109.2026 calculate D2E/DX2 analytically ! ! A27 A(3,4,22) 102.6243 calculate D2E/DX2 analytically ! ! A28 A(6,4,22) 111.2073 calculate D2E/DX2 analytically ! ! A29 A(2,7,8) 107.9323 calculate D2E/DX2 analytically ! ! A30 A(2,7,9) 109.9015 calculate D2E/DX2 analytically ! ! A31 A(2,7,10) 112.8092 calculate D2E/DX2 analytically ! ! A32 A(8,7,9) 105.7657 calculate D2E/DX2 analytically ! ! A33 A(8,7,10) 109.566 calculate D2E/DX2 analytically ! ! A34 A(9,7,10) 110.5888 calculate D2E/DX2 analytically ! ! A35 A(7,9,21) 123.0031 calculate D2E/DX2 analytically ! ! A36 A(3,10,7) 112.8086 calculate D2E/DX2 analytically ! ! A37 A(3,10,11) 107.929 calculate D2E/DX2 analytically ! ! A38 A(3,10,12) 109.9042 calculate D2E/DX2 analytically ! ! A39 A(7,10,11) 109.5655 calculate D2E/DX2 analytically ! ! A40 A(7,10,12) 110.5902 calculate D2E/DX2 analytically ! ! A41 A(11,10,12) 105.766 calculate D2E/DX2 analytically ! ! A42 A(3,15,16) 121.157 calculate D2E/DX2 analytically ! ! A43 A(3,15,17) 117.9427 calculate D2E/DX2 analytically ! ! A44 A(16,15,17) 120.1463 calculate D2E/DX2 analytically ! ! A45 A(2,17,15) 117.9478 calculate D2E/DX2 analytically ! ! A46 A(2,17,18) 121.1558 calculate D2E/DX2 analytically ! ! A47 A(15,17,18) 120.1433 calculate D2E/DX2 analytically ! ! A48 A(20,19,21) 115.8974 calculate D2E/DX2 analytically ! ! A49 A(20,19,22) 108.2052 calculate D2E/DX2 analytically ! ! A50 A(20,19,23) 108.2054 calculate D2E/DX2 analytically ! ! A51 A(21,19,22) 108.7435 calculate D2E/DX2 analytically ! ! A52 A(21,19,23) 108.7396 calculate D2E/DX2 analytically ! ! A53 A(22,19,23) 106.6737 calculate D2E/DX2 analytically ! ! A54 A(9,21,19) 103.806 calculate D2E/DX2 analytically ! ! A55 A(4,22,19) 107.401 calculate D2E/DX2 analytically ! ! A56 A(1,23,19) 107.4005 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -63.1936 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -179.6117 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 58.2624 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,7) 52.003 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,14) -64.4152 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,17) 173.459 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0017 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -103.5373 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,22) 110.7778 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,3) 103.4735 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,6) -0.0655 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,22) -145.7504 calculate D2E/DX2 analytically ! ! D13 D(23,1,4,3) -110.7578 calculate D2E/DX2 analytically ! ! D14 D(23,1,4,6) 145.7032 calculate D2E/DX2 analytically ! ! D15 D(23,1,4,22) 0.0183 calculate D2E/DX2 analytically ! ! D16 D(2,1,23,19) -112.0963 calculate D2E/DX2 analytically ! ! D17 D(4,1,23,19) 2.0419 calculate D2E/DX2 analytically ! ! D18 D(5,1,23,19) 155.3356 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) -171.5764 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,9) -56.6867 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,10) 67.2289 calculate D2E/DX2 analytically ! ! D22 D(5,2,7,8) -162.6116 calculate D2E/DX2 analytically ! ! D23 D(5,2,7,9) -47.722 calculate D2E/DX2 analytically ! ! D24 D(5,2,7,10) 76.1937 calculate D2E/DX2 analytically ! ! D25 D(14,2,7,8) -69.2363 calculate D2E/DX2 analytically ! ! D26 D(14,2,7,9) 45.6533 calculate D2E/DX2 analytically ! ! D27 D(14,2,7,10) 169.569 calculate D2E/DX2 analytically ! ! D28 D(17,2,7,8) 87.6094 calculate D2E/DX2 analytically ! ! D29 D(17,2,7,9) -157.501 calculate D2E/DX2 analytically ! ! D30 D(17,2,7,10) -33.5853 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -66.4555 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 103.6154 calculate D2E/DX2 analytically ! ! D33 D(5,2,17,15) -92.5219 calculate D2E/DX2 analytically ! ! D34 D(5,2,17,18) 77.5489 calculate D2E/DX2 analytically ! ! D35 D(7,2,17,15) 35.2683 calculate D2E/DX2 analytically ! ! D36 D(7,2,17,18) -154.6608 calculate D2E/DX2 analytically ! ! D37 D(14,2,17,15) -169.2555 calculate D2E/DX2 analytically ! ! D38 D(14,2,17,18) 0.8154 calculate D2E/DX2 analytically ! ! D39 D(10,3,4,1) 63.1877 calculate D2E/DX2 analytically ! ! D40 D(10,3,4,22) -52.0122 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,1) 179.607 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,22) 64.4071 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -58.2665 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,22) -173.4663 calculate D2E/DX2 analytically ! ! D45 D(4,3,10,7) -67.2242 calculate D2E/DX2 analytically ! ! D46 D(4,3,10,11) 171.5843 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,12) 56.6947 calculate D2E/DX2 analytically ! ! D48 D(6,3,10,7) -76.1905 calculate D2E/DX2 analytically ! ! D49 D(6,3,10,11) 162.618 calculate D2E/DX2 analytically ! ! D50 D(6,3,10,12) 47.7284 calculate D2E/DX2 analytically ! ! D51 D(13,3,10,7) -169.5764 calculate D2E/DX2 analytically ! ! D52 D(13,3,10,11) 69.2321 calculate D2E/DX2 analytically ! ! D53 D(13,3,10,12) -45.6575 calculate D2E/DX2 analytically ! ! D54 D(15,3,10,7) 33.6379 calculate D2E/DX2 analytically ! ! D55 D(15,3,10,11) -87.5536 calculate D2E/DX2 analytically ! ! D56 D(15,3,10,12) 157.5569 calculate D2E/DX2 analytically ! ! D57 D(4,3,15,16) -103.5886 calculate D2E/DX2 analytically ! ! D58 D(4,3,15,17) 66.4769 calculate D2E/DX2 analytically ! ! D59 D(6,3,15,16) -77.5159 calculate D2E/DX2 analytically ! ! D60 D(6,3,15,17) 92.5496 calculate D2E/DX2 analytically ! ! D61 D(10,3,15,16) 154.6352 calculate D2E/DX2 analytically ! ! D62 D(10,3,15,17) -35.2994 calculate D2E/DX2 analytically ! ! D63 D(13,3,15,16) -0.777 calculate D2E/DX2 analytically ! ! D64 D(13,3,15,17) 169.2885 calculate D2E/DX2 analytically ! ! D65 D(1,4,22,19) -2.071 calculate D2E/DX2 analytically ! ! D66 D(3,4,22,19) 112.0923 calculate D2E/DX2 analytically ! ! D67 D(6,4,22,19) -155.2937 calculate D2E/DX2 analytically ! ! D68 D(2,7,9,21) 98.6805 calculate D2E/DX2 analytically ! ! D69 D(8,7,9,21) -145.0588 calculate D2E/DX2 analytically ! ! D70 D(10,7,9,21) -26.5181 calculate D2E/DX2 analytically ! ! D71 D(2,7,10,3) -0.0305 calculate D2E/DX2 analytically ! ! D72 D(2,7,10,11) 120.2263 calculate D2E/DX2 analytically ! ! D73 D(2,7,10,12) -123.5705 calculate D2E/DX2 analytically ! ! D74 D(8,7,10,3) -120.2923 calculate D2E/DX2 analytically ! ! D75 D(8,7,10,11) -0.0354 calculate D2E/DX2 analytically ! ! D76 D(8,7,10,12) 116.1677 calculate D2E/DX2 analytically ! ! D77 D(9,7,10,3) 123.5054 calculate D2E/DX2 analytically ! ! D78 D(9,7,10,11) -116.2378 calculate D2E/DX2 analytically ! ! D79 D(9,7,10,12) -0.0346 calculate D2E/DX2 analytically ! ! D80 D(7,9,21,19) -69.298 calculate D2E/DX2 analytically ! ! D81 D(3,15,17,2) 0.0112 calculate D2E/DX2 analytically ! ! D82 D(3,15,17,18) -170.1641 calculate D2E/DX2 analytically ! ! D83 D(16,15,17,2) 170.181 calculate D2E/DX2 analytically ! ! D84 D(16,15,17,18) 0.0057 calculate D2E/DX2 analytically ! ! D85 D(20,19,21,9) -148.2589 calculate D2E/DX2 analytically ! ! D86 D(22,19,21,9) 89.6345 calculate D2E/DX2 analytically ! ! D87 D(23,19,21,9) -26.155 calculate D2E/DX2 analytically ! ! D88 D(20,19,22,4) 119.4793 calculate D2E/DX2 analytically ! ! D89 D(21,19,22,4) -113.8566 calculate D2E/DX2 analytically ! ! D90 D(23,19,22,4) 3.2588 calculate D2E/DX2 analytically ! ! D91 D(20,19,23,1) -119.4683 calculate D2E/DX2 analytically ! ! D92 D(21,19,23,1) 113.87 calculate D2E/DX2 analytically ! ! D93 D(22,19,23,1) -3.2479 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624099 -0.700343 -1.000666 2 6 0 -1.093311 -1.355046 0.105846 3 6 0 -1.092645 1.354660 0.105169 4 6 0 0.623779 0.700438 -1.000625 5 1 0 0.359780 -1.416689 -1.755098 6 1 0 0.359884 1.416410 -1.755640 7 6 0 -0.695107 -0.770461 1.437022 8 1 0 -1.409626 -1.142124 2.201031 9 1 0 0.297949 -1.160248 1.738469 10 6 0 -0.695124 0.770492 1.436785 11 1 0 -1.410125 1.142367 2.200240 12 1 0 0.297730 1.160417 1.738708 13 1 0 -0.933806 2.428548 0.011507 14 1 0 -0.934417 -2.428907 0.012303 15 6 0 -2.026049 0.703001 -0.693540 16 1 0 -2.624323 1.248007 -1.416729 17 6 0 -2.026262 -0.703374 -0.693239 18 1 0 -2.624657 -1.248466 -1.416288 19 6 0 2.363918 0.000296 0.345865 20 1 0 3.403992 0.000341 -0.006664 21 1 0 2.226858 0.000332 1.434860 22 8 0 1.696866 1.165228 -0.208498 23 8 0 1.697010 -1.164845 -0.208321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.145343 0.000000 3 C 2.897088 2.709706 0.000000 4 C 1.400781 2.897877 2.144038 0.000000 5 H 1.073398 2.361860 3.640125 2.262996 0.000000 6 H 2.262839 3.641136 2.361411 1.073454 2.833099 7 C 2.772641 1.507427 2.539294 3.137695 3.423452 8 H 3.818648 2.129600 3.275218 4.216679 4.342481 9 H 2.796559 2.153835 3.305478 3.327305 3.503511 10 C 3.137654 2.539264 1.507474 2.772252 4.010573 11 H 4.216568 3.274741 2.129598 3.818063 5.032497 12 H 3.327629 3.305872 2.153909 2.796755 4.341890 13 H 3.638891 3.788130 1.089604 2.537095 4.424942 14 H 2.538308 1.089576 3.788013 3.639615 2.413138 15 C 3.014462 2.396784 1.390625 2.667564 3.363357 16 H 3.810699 3.382029 2.161848 3.320112 4.014969 17 C 2.668133 1.390544 2.396789 3.014613 2.707316 18 H 3.320782 2.161775 3.382034 3.810950 3.008314 19 C 2.308899 3.721155 3.720224 2.308965 3.230861 20 H 3.034272 4.698453 4.697492 3.034416 3.785792 21 H 2.998594 3.824506 3.823792 2.998599 3.958504 22 O 2.293189 3.773020 2.813476 1.412449 3.293337 23 O 1.412342 2.814386 3.772050 2.293218 2.060128 6 7 8 9 10 6 H 0.000000 7 C 4.011047 0.000000 8 H 5.033141 1.110127 0.000000 9 H 4.341866 1.108586 1.769210 0.000000 10 C 3.423715 1.540954 2.180066 2.192023 0.000000 11 H 4.342467 2.180061 2.284491 2.903926 1.110127 12 H 3.504263 2.192038 2.903533 2.320666 1.108583 13 H 2.412647 3.510375 4.215462 4.168822 2.199440 14 H 4.425754 2.199440 2.583054 2.471410 3.510351 15 C 2.707339 2.912351 3.487551 3.845430 2.512807 16 H 3.008108 3.992491 4.502933 4.928960 3.477409 17 C 3.363907 2.512864 2.991579 3.394686 2.912252 18 H 4.015496 3.477503 3.817408 4.301383 3.992407 19 C 3.230767 3.338012 4.357339 2.748534 3.337820 20 H 3.785599 4.413725 5.417570 3.746993 4.413550 21 H 3.958555 3.021920 3.887961 2.271523 3.021775 22 O 2.060161 3.489436 4.558509 3.339984 2.929912 23 O 3.293171 2.930003 3.931499 2.397371 3.489156 11 12 13 14 15 11 H 0.000000 12 H 1.769211 0.000000 13 H 2.582962 2.471449 0.000000 14 H 4.215135 4.169162 4.857456 0.000000 15 C 2.991048 3.394850 2.160463 3.390977 0.000000 16 H 3.816792 4.301494 2.508264 4.291575 1.085342 17 C 3.486919 3.845650 3.391027 2.160412 1.406375 18 H 4.502271 4.929205 4.291621 2.508231 2.165391 19 C 4.357343 2.748641 4.108916 4.109903 4.565738 20 H 5.417598 3.747127 4.971218 4.972263 5.518231 21 H 3.888148 2.271488 4.232253 4.233028 4.807395 22 O 3.931404 2.397753 2.926571 4.459844 3.782726 23 O 4.558364 3.340023 4.458923 2.927617 4.193501 16 17 18 19 20 16 H 0.000000 17 C 2.165410 0.000000 18 H 2.496473 1.085357 0.000000 19 C 5.435630 4.566023 5.436034 0.000000 20 H 6.315500 5.518538 6.315945 1.098194 0.000000 21 H 5.763871 4.807602 5.764177 1.097585 1.861084 22 O 4.487689 4.193844 5.095119 1.452358 2.076530 23 O 5.094706 3.782970 4.488094 1.452391 2.076561 21 22 23 21 H 0.000000 22 O 2.082906 0.000000 23 O 2.082887 2.330072 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 -0.628295 0.699856 -0.996802 2 6 0 1.094897 1.354864 0.100499 3 6 0 1.093584 -1.354842 0.101591 4 6 0 -0.628309 -0.700925 -0.995850 5 1 0 -0.367662 1.415647 -1.753041 6 1 0 -0.368442 -1.417452 -1.751735 7 6 0 0.703356 0.771242 1.434071 8 1 0 1.421856 1.143229 2.194181 9 1 0 -0.288054 1.161464 1.740331 10 6 0 0.703006 -0.769712 1.434839 11 1 0 1.421808 -1.141262 2.194876 12 1 0 -0.288386 -1.159201 1.742082 13 1 0 0.934013 -2.428752 0.009442 14 1 0 0.935783 2.428702 0.007069 15 6 0 2.023052 -0.703927 -0.702297 16 1 0 2.617496 -1.249548 -1.428176 17 6 0 2.023601 0.702447 -0.702914 18 1 0 2.618426 1.246924 -1.429364 19 6 0 -2.361383 0.000512 0.359051 20 1 0 -3.403243 0.000489 0.011837 21 1 0 -2.218764 0.001152 1.447331 22 8 0 -1.697448 -1.164941 -0.197952 23 8 0 -1.697037 1.165131 -0.199293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999624 1.0978167 1.0232044 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.187306228816 1.322536019362 -1.883683202313 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.069055787021 2.560321878727 0.189915580881 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.066574155267 -2.560280202234 0.191979932514 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.187331668617 -1.324556764680 -1.881884659982 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.694780184616 2.675185289565 -3.312766484667 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.696255051791 -2.678595768632 -3.310300328624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 1.329150684951 1.457435280724 2.710002220858 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 2.686917556135 2.160390244701 4.146400643559 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -0.544343737980 2.194848994957 3.288748978732 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 1.328488009076 -1.454544529862 2.711452420401 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 2.686827065993 -2.156672395406 4.147714022045 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -0.544970595568 -2.190572277974 3.292057611542 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.765028581121 -4.589676529149 0.017843452078 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 1.768373833645 4.589582537518 0.013358160227 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 3.823013935877 -1.330230139820 -1.327149107053 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 4.946351377784 -2.361303744770 -2.698861753838 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 3.824051833494 1.327432922705 -1.328315300122 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 4.948108010976 2.356345749046 -2.701105781115 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 -4.462367631476 0.000968103538 0.678507765647 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -6.431198066807 0.000923651363 0.022368902960 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -4.192857095350 0.002176733535 2.735058925220 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.207711468765 -2.201419406942 -0.374074356198 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.206935400510 2.201778420002 -0.376609425440 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3643487555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543301781209E-02 A.U. after 2 cycles NFock= 1 Conv=0.81D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=4.36D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.13D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.53D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.18D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.06D-06 Max=8.60D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.32D-07 Max=1.66D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=3.64D-08 Max=7.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=2.05D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06194 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94383 -0.87095 -0.80573 -0.78359 -0.76467 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59961 -0.57202 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48979 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05899 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16615 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19415 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20875 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23073 0.23449 0.23712 0.23926 Alpha virt. eigenvalues -- 0.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06194 -0.97186 -0.94749 1 1 C 1S 0.29186 0.07895 -0.15742 0.36395 -0.22033 2 1PX -0.13049 0.09778 0.11547 0.00272 0.01725 3 1PY -0.06997 -0.01772 -0.11114 -0.07839 0.04196 4 1PZ 0.10488 -0.00696 -0.08462 -0.04905 0.00416 5 2 C 1S 0.07565 0.34941 -0.04568 -0.01447 0.04555 6 1PX -0.01824 0.03882 0.01512 0.02027 0.12750 7 1PY -0.02591 -0.10885 -0.00245 0.00159 -0.03218 8 1PZ 0.00112 0.00652 0.00276 -0.13295 -0.13717 9 3 C 1S 0.07571 0.34949 0.04546 -0.01385 0.04199 10 1PX -0.01825 0.03891 -0.01520 0.02022 0.12727 11 1PY 0.02593 0.10880 -0.00254 -0.00175 0.03209 12 1PZ 0.00109 0.00643 -0.00276 -0.13299 -0.13713 13 4 C 1S 0.29179 0.07917 0.15748 0.36404 -0.22094 14 1PX -0.13043 0.09774 -0.11559 0.00276 0.01690 15 1PY 0.07017 0.01755 -0.11094 0.07826 -0.04152 16 1PZ 0.10472 -0.00688 0.08474 -0.04919 0.00421 17 5 H 1S 0.07242 0.05044 -0.06544 0.16176 -0.08314 18 6 H 1S 0.07241 0.05051 0.06543 0.16186 -0.08368 19 7 C 1S 0.08107 0.32366 -0.02512 -0.30804 -0.28283 20 1PX -0.01142 0.03522 0.00479 0.00651 0.03105 21 1PY -0.01309 -0.05004 -0.01499 0.05615 0.05062 22 1PZ -0.02365 -0.07928 0.01050 -0.03809 -0.04098 23 8 H 1S 0.02515 0.12580 -0.00902 -0.14076 -0.12373 24 9 H 1S 0.04719 0.11256 -0.02055 -0.14383 -0.13390 25 10 C 1S 0.08108 0.32370 0.02489 -0.30776 -0.28458 26 1PX -0.01142 0.03523 -0.00484 0.00651 0.03081 27 1PY 0.01307 0.04992 -0.01505 -0.05635 -0.04964 28 1PZ -0.02367 -0.07936 -0.01044 -0.03814 -0.04032 29 11 H 1S 0.02515 0.12583 0.00892 -0.14063 -0.12454 30 12 H 1S 0.04718 0.11257 0.02047 -0.14371 -0.13470 31 13 H 1S 0.02720 0.11189 0.02568 0.00023 -0.00140 32 14 H 1S 0.02717 0.11184 -0.02573 -0.00006 0.00030 33 15 C 1S 0.05038 0.35478 0.01487 0.14102 0.38366 34 1PX -0.02396 -0.08926 -0.00889 -0.01444 0.01207 35 1PY 0.00887 0.06375 -0.01135 0.03184 0.09566 36 1PZ 0.01353 0.07421 0.00398 -0.03792 -0.02333 37 16 H 1S 0.01265 0.10627 0.00629 0.06580 0.16408 38 17 C 1S 0.05037 0.35477 -0.01517 0.14075 0.38555 39 1PX -0.02395 -0.08928 0.00894 -0.01435 0.01138 40 1PY -0.00884 -0.06362 -0.01130 -0.03206 -0.09435 41 1PZ 0.01354 0.07427 -0.00403 -0.03796 -0.02275 42 18 H 1S 0.01265 0.10627 -0.00638 0.06567 0.16495 43 19 C 1S 0.33186 -0.11908 0.00017 -0.34954 0.29618 44 1PX 0.15156 -0.02325 0.00000 0.02435 -0.03452 45 1PY -0.00006 -0.00006 -0.25061 0.00000 -0.00024 46 1PZ -0.11791 0.04120 0.00011 -0.04428 0.00187 47 20 H 1S 0.10121 -0.04737 0.00006 -0.15738 0.14579 48 21 H 1S 0.10827 -0.02763 0.00005 -0.18245 0.12004 49 22 O 1S 0.47119 -0.14665 0.62436 -0.04717 0.05237 50 1PX 0.05741 0.03531 0.05463 0.16515 -0.14888 51 1PY 0.21076 -0.05204 0.08863 -0.04790 0.05389 52 1PZ -0.03234 -0.00505 -0.03468 -0.15664 0.10297 53 23 O 1S 0.47142 -0.14712 -0.62414 -0.04710 0.05169 54 1PX 0.05736 0.03526 -0.05465 0.16512 -0.14849 55 1PY -0.21085 0.05208 0.08853 0.04763 -0.05355 56 1PZ -0.03215 -0.00507 0.03464 -0.15669 0.10286 6 7 8 9 10 O O O O O Eigenvalues -- -0.94383 -0.87095 -0.80573 -0.78359 -0.76467 1 1 C 1S -0.08351 0.26137 0.33703 0.09360 -0.04170 2 1PX -0.05043 0.11495 -0.02716 -0.02447 0.06273 3 1PY -0.05878 -0.21547 0.22896 0.06347 0.08155 4 1PZ -0.00109 -0.11213 -0.03631 0.00889 0.03011 5 2 C 1S -0.45379 -0.02350 -0.05777 -0.06523 0.36556 6 1PX -0.03335 -0.04068 -0.02474 -0.17615 -0.02626 7 1PY -0.01891 -0.00078 0.00305 0.00878 0.13716 8 1PZ -0.00246 -0.01762 -0.11100 0.23803 -0.01595 9 3 C 1S 0.45411 -0.02366 0.05731 0.06497 0.36564 10 1PX 0.03431 -0.04072 0.02490 0.17617 -0.02619 11 1PY -0.01873 0.00084 0.00336 0.00854 -0.13715 12 1PZ 0.00159 -0.01773 0.11108 -0.23802 -0.01584 13 4 C 1S 0.08143 0.26140 -0.33688 -0.09363 -0.04211 14 1PX 0.05070 0.11496 0.02725 0.02453 0.06288 15 1PY -0.05920 0.21529 0.22908 0.06340 -0.08124 16 1PZ 0.00128 -0.11242 0.03600 -0.00901 0.03028 17 5 H 1S -0.07223 0.10565 0.25184 0.05409 0.01572 18 6 H 1S 0.07141 0.10568 -0.25177 -0.05407 0.01536 19 7 C 1S -0.23544 -0.02620 -0.17088 0.31607 -0.15472 20 1PX -0.02796 -0.02639 -0.01193 -0.02750 0.03893 21 1PY -0.13912 0.00036 -0.09407 0.17131 0.15144 22 1PZ 0.07883 -0.00223 -0.00710 0.03222 -0.19141 23 8 H 1S -0.11140 -0.02186 -0.10077 0.17614 -0.10276 24 9 H 1S -0.10641 0.00707 -0.09154 0.19325 -0.08793 25 10 C 1S 0.23354 -0.02641 0.17109 -0.31598 -0.15479 26 1PX 0.02807 -0.02641 0.01187 0.02757 0.03883 27 1PY -0.13956 -0.00024 -0.09389 0.17135 -0.15161 28 1PZ -0.07897 -0.00220 0.00739 -0.03229 -0.19128 29 11 H 1S 0.11058 -0.02198 0.10090 -0.17607 -0.10277 30 12 H 1S 0.10553 0.00696 0.09164 -0.19321 -0.08801 31 13 H 1S 0.21777 -0.00851 0.01263 0.01903 0.25249 32 14 H 1S -0.21777 -0.00840 -0.01298 -0.01922 0.25248 33 15 C 1S 0.23910 -0.07764 -0.00970 0.29751 -0.19330 34 1PX -0.07877 -0.02540 0.00881 -0.01660 -0.17518 35 1PY -0.16906 -0.01734 0.00581 -0.19907 -0.22345 36 1PZ 0.06393 -0.01099 0.02733 -0.01125 0.15054 37 16 H 1S 0.10966 -0.03511 -0.01377 0.19248 -0.13852 38 17 C 1S -0.23640 -0.07759 0.00993 -0.29726 -0.19346 39 1PX 0.07873 -0.02540 -0.00863 0.01656 -0.17500 40 1PY -0.16986 0.01739 0.00552 -0.19931 0.22361 41 1PZ -0.06394 -0.01097 -0.02744 0.01129 0.15035 42 18 H 1S -0.10850 -0.03509 0.01389 -0.19233 -0.13863 43 19 C 1S 0.00144 0.43121 0.00006 -0.00001 0.04225 44 1PX -0.00016 -0.09800 -0.00008 -0.00003 -0.02503 45 1PY 0.06682 0.00013 -0.27614 -0.10152 -0.00022 46 1PZ 0.00003 0.08082 0.00017 0.00005 0.01773 47 20 H 1S 0.00070 0.23014 0.00004 0.00000 0.03096 48 21 H 1S 0.00063 0.23111 0.00003 -0.00001 0.02120 49 22 O 1S -0.09078 -0.37419 0.10966 0.04686 0.03742 50 1PX 0.05440 -0.09075 -0.28283 -0.11645 -0.01541 51 1PY -0.02203 0.16769 0.06274 0.02364 -0.03594 52 1PZ -0.02342 0.06996 0.24503 0.06975 0.03455 53 23 O 1S 0.09108 -0.37406 -0.10987 -0.04678 0.03731 54 1PX -0.05580 -0.09084 0.28285 0.11642 -0.01494 55 1PY -0.02248 -0.16762 0.06229 0.02356 0.03609 56 1PZ 0.02451 0.07022 -0.24518 -0.06979 0.03408 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59961 -0.57202 1 1 C 1S -0.07135 0.01616 -0.04088 -0.03968 -0.02167 2 1PX -0.05320 0.09277 -0.14235 -0.10805 -0.25447 3 1PY -0.25460 0.06639 -0.09470 -0.02858 0.18064 4 1PZ 0.25154 0.13351 0.03172 0.05803 0.20300 5 2 C 1S 0.02667 -0.01476 0.05593 -0.22117 0.00940 6 1PX 0.01830 -0.11302 0.03104 0.13847 -0.00560 7 1PY -0.12920 0.12151 0.29066 -0.17471 -0.02458 8 1PZ 0.03995 -0.06284 0.01492 0.00383 0.08076 9 3 C 1S 0.02667 -0.01456 0.05571 0.22121 0.00927 10 1PX 0.01845 -0.11330 0.03103 -0.13857 -0.00556 11 1PY 0.12932 -0.12156 -0.29050 -0.17468 0.02460 12 1PZ 0.03984 -0.06269 0.01522 -0.00365 0.08074 13 4 C 1S -0.07136 0.01615 -0.04092 0.03958 -0.02166 14 1PX -0.05309 0.09278 -0.14225 0.10790 -0.25453 15 1PY 0.25491 -0.06621 0.09473 -0.02872 -0.18037 16 1PZ 0.25125 0.13366 0.03151 -0.05777 0.20325 17 5 H 1S -0.26671 0.00231 -0.09426 -0.08641 -0.07221 18 6 H 1S -0.26673 0.00218 -0.09414 0.08621 -0.07220 19 7 C 1S -0.03705 -0.02626 0.01667 0.16841 -0.00854 20 1PX 0.01442 -0.23285 0.02052 -0.00307 0.01519 21 1PY -0.03138 0.06329 0.14515 0.06482 0.02043 22 1PZ -0.12955 0.02851 0.14796 0.17463 -0.08631 23 8 H 1S -0.07537 -0.08114 0.11856 0.17291 -0.03384 24 9 H 1S -0.05284 0.16727 0.04676 0.12669 -0.02189 25 10 C 1S -0.03706 -0.02641 0.01682 -0.16836 -0.00852 26 1PX 0.01444 -0.23288 0.02044 0.00302 0.01513 27 1PY 0.03126 -0.06309 -0.14507 0.06470 -0.02054 28 1PZ -0.12961 0.02846 0.14823 -0.17463 -0.08620 29 11 H 1S -0.07536 -0.08135 0.11867 -0.17285 -0.03378 30 12 H 1S -0.05290 0.16714 0.04694 -0.12673 -0.02185 31 13 H 1S -0.07863 0.08657 0.20876 0.24500 -0.01434 32 14 H 1S -0.07855 0.08643 0.20898 -0.24497 -0.01433 33 15 C 1S -0.01420 0.02924 0.03601 -0.23071 0.01936 34 1PX -0.06879 0.07026 0.19174 -0.12883 0.05217 35 1PY 0.06261 -0.03268 -0.19590 0.13123 0.06947 36 1PZ 0.11710 -0.16552 -0.15871 0.10406 0.04273 37 16 H 1S -0.10084 0.11972 0.21957 -0.25445 -0.01369 38 17 C 1S -0.01429 0.02945 0.03575 0.23071 0.01923 39 1PX -0.06884 0.07035 0.19179 0.12900 0.05198 40 1PY -0.06250 0.03260 0.19546 0.13109 -0.06956 41 1PZ 0.11716 -0.16564 -0.15883 -0.10423 0.04292 42 18 H 1S -0.10091 0.11993 0.21933 0.25452 -0.01390 43 19 C 1S -0.09885 0.01920 -0.03059 0.00002 0.14282 44 1PX 0.32121 0.22117 0.05170 -0.00021 -0.31605 45 1PY -0.00010 0.00015 -0.00018 -0.15649 0.00021 46 1PZ -0.05327 0.41438 -0.23571 -0.00025 0.15163 47 20 H 1S -0.23984 -0.20495 -0.00451 0.00019 0.25927 48 21 H 1S -0.07027 0.30828 -0.16743 -0.00024 0.15704 49 22 O 1S -0.14365 -0.00050 -0.12565 -0.02646 -0.15315 50 1PX 0.11170 0.23584 -0.02280 -0.12728 0.31780 51 1PY 0.27364 -0.06611 0.21335 0.04285 0.00375 52 1PZ 0.09804 0.21848 -0.10836 0.11762 -0.29412 53 23 O 1S -0.14366 -0.00049 -0.12566 0.02623 -0.15324 54 1PX 0.11167 0.23595 -0.02279 0.12719 0.31762 55 1PY -0.27360 0.06633 -0.21351 0.04240 -0.00431 56 1PZ 0.09833 0.21832 -0.10821 -0.11804 -0.29418 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 1 1 C 1S 0.19175 0.03212 0.03611 -0.03489 0.06879 2 1PX 0.17347 -0.05639 0.03743 0.02245 0.08293 3 1PY 0.11830 0.02013 -0.06599 -0.00515 -0.37830 4 1PZ -0.25305 -0.04572 -0.06024 0.03357 0.18574 5 2 C 1S -0.11585 -0.02145 0.01449 -0.08574 0.00418 6 1PX -0.01814 0.20346 -0.15325 -0.15772 0.00696 7 1PY -0.06122 0.01595 0.04550 0.38790 -0.01319 8 1PZ -0.04884 -0.02930 0.35751 -0.06333 -0.01659 9 3 C 1S 0.11591 -0.02136 0.01448 0.08573 0.00343 10 1PX 0.01803 0.20336 -0.15324 0.15817 0.00536 11 1PY -0.06132 -0.01647 -0.04505 0.38787 0.00976 12 1PZ 0.04915 -0.02941 0.35749 0.06261 -0.01721 13 4 C 1S -0.19177 0.03199 0.03621 0.03550 0.06846 14 1PX -0.17340 -0.05652 0.03746 -0.02184 0.08327 15 1PY 0.11863 -0.02012 0.06586 -0.00167 0.37857 16 1PZ 0.25296 -0.04567 -0.06042 -0.03180 0.18573 17 5 H 1S 0.31460 0.03727 0.01922 -0.02266 -0.23000 18 6 H 1S -0.31460 0.03719 0.01938 0.02048 -0.23032 19 7 C 1S 0.07155 -0.02971 -0.00611 -0.03421 0.00932 20 1PX -0.03924 0.37893 0.19594 -0.19680 0.07205 21 1PY 0.02628 0.00871 0.26762 0.01269 -0.07320 22 1PZ 0.10031 0.20937 -0.22535 0.13331 -0.00912 23 8 H 1S 0.07025 0.26064 0.04158 -0.03999 0.01880 24 9 H 1S 0.08445 -0.18901 -0.10306 0.14714 -0.06288 25 10 C 1S -0.07155 -0.02987 -0.00609 0.03423 0.00900 26 1PX 0.03917 0.37895 0.19575 0.19749 0.07013 27 1PY 0.02597 -0.00863 -0.26793 0.01282 0.07305 28 1PZ -0.10054 0.20920 -0.22509 -0.13311 -0.00811 29 11 H 1S -0.07030 0.26054 0.04167 0.04046 0.01831 30 12 H 1S -0.08444 -0.18903 -0.10307 -0.14764 -0.06147 31 13 H 1S 0.09274 -0.01994 0.03743 -0.26628 -0.01160 32 14 H 1S -0.09262 -0.02029 0.03741 0.26622 -0.01397 33 15 C 1S -0.05165 -0.00184 -0.00949 0.01725 -0.01888 34 1PX -0.03353 0.00225 0.24123 -0.18610 0.03853 35 1PY 0.02473 -0.11395 0.27985 0.02349 -0.16950 36 1PZ 0.07517 0.12500 -0.07054 0.24680 -0.07206 37 16 H 1S -0.08426 -0.01881 0.02534 -0.19912 0.10473 38 17 C 1S 0.05166 -0.00171 -0.00940 -0.01738 -0.01875 39 1PX 0.03372 0.00241 0.24109 0.18618 0.03698 40 1PY 0.02458 0.11411 -0.28005 0.02445 0.16919 41 1PZ -0.07529 0.12488 -0.07040 -0.24738 -0.06990 42 18 H 1S 0.08437 -0.01870 0.02549 0.19985 0.10287 43 19 C 1S -0.00001 0.04250 -0.00936 -0.00027 -0.06160 44 1PX 0.00005 0.16909 0.03554 -0.00173 -0.35333 45 1PY 0.33316 0.00024 -0.00010 -0.03273 0.00028 46 1PZ -0.00043 0.31630 0.06646 0.00057 0.10009 47 20 H 1S 0.00005 -0.16505 -0.04642 0.00102 0.20870 48 21 H 1S -0.00017 0.24269 0.03330 0.00007 -0.00031 49 22 O 1S 0.08269 -0.00330 0.04424 -0.01724 0.12851 50 1PX 0.27870 0.12124 -0.04550 -0.06750 0.01447 51 1PY -0.12356 -0.01071 -0.06028 0.07487 -0.29059 52 1PZ -0.16011 0.06683 0.07991 -0.10083 0.06373 53 23 O 1S -0.08274 -0.00336 0.04437 0.01843 0.12833 54 1PX -0.27887 0.12116 -0.04536 0.06782 0.01389 55 1PY -0.12348 0.01063 0.06062 0.07772 0.28990 56 1PZ 0.16018 0.06689 0.07976 0.10115 0.06242 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48979 -0.47427 -0.46324 -0.43305 1 1 C 1S 0.01087 -0.07846 0.00358 -0.01104 0.01935 2 1PX -0.00346 0.06763 -0.17451 -0.23609 0.05486 3 1PY -0.12779 0.02947 -0.03122 -0.18121 0.01872 4 1PZ 0.04964 -0.18999 -0.06346 -0.23233 0.04650 5 2 C 1S -0.01071 -0.00470 -0.01375 0.01669 -0.03819 6 1PX 0.03088 0.05484 0.08379 0.21094 0.15287 7 1PY 0.07729 0.05115 0.21805 -0.03101 0.11144 8 1PZ -0.09085 0.01541 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H 0.870183 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870173 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.201531 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857856 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.201264 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857875 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791320 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871867 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876205 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425892 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425767 Mulliken charges: 1 1 C 0.006830 2 C -0.080894 3 C -0.080632 4 C 0.006913 5 H 0.176781 6 H 0.176745 7 C -0.258231 8 H 0.137795 9 H 0.142557 10 C -0.258280 11 H 0.137799 12 H 0.142548 13 H 0.129817 14 H 0.129827 15 C -0.201531 16 H 0.142144 17 C -0.201264 18 H 0.142125 19 C 0.208680 20 H 0.128133 21 H 0.123795 22 O -0.425892 23 O -0.425767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183612 2 C 0.048933 3 C 0.049185 4 C 0.183658 7 C 0.022121 10 C 0.022068 15 C -0.059388 17 C -0.059139 19 C 0.460609 22 O -0.425892 23 O -0.425767 APT charges: 1 1 C 0.174088 2 C -0.040654 3 C -0.040269 4 C 0.173341 5 H 0.142969 6 H 0.143074 7 C -0.258950 8 H 0.131514 9 H 0.127634 10 C -0.258940 11 H 0.131496 12 H 0.127645 13 H 0.120440 14 H 0.120350 15 C -0.240244 16 H 0.168994 17 C -0.239549 18 H 0.168931 19 C 0.403127 20 H 0.102870 21 H 0.065694 22 O -0.611579 23 O -0.612082 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.317057 2 C 0.079696 3 C 0.080170 4 C 0.316415 7 C 0.000198 10 C 0.000202 15 C -0.071249 17 C -0.070617 19 C 0.571691 22 O -0.611579 23 O -0.612082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0684 Y= 0.0006 Z= 0.2344 Tot= 0.2442 N-N= 3.833643487555D+02 E-N=-6.904626442201D+02 KE=-3.754906746979D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169893 -1.024692 2 O -1.083889 -1.115496 3 O -1.061945 -0.869008 4 O -0.971862 -0.974438 5 O -0.947494 -0.964113 6 O -0.943825 -0.982718 7 O -0.870951 -0.804198 8 O -0.805734 -0.745590 9 O -0.783591 -0.807153 10 O -0.764674 -0.793702 11 O -0.657738 -0.622415 12 O -0.646356 -0.619377 13 O -0.624527 -0.617298 14 O -0.599607 -0.643709 15 O -0.572016 -0.472083 16 O -0.570930 -0.540364 17 O -0.557998 -0.580328 18 O -0.524331 -0.499597 19 O -0.503393 -0.527382 20 O -0.500864 -0.465126 21 O -0.492306 -0.516496 22 O -0.489785 -0.350400 23 O -0.474270 -0.404887 24 O -0.463240 -0.468014 25 O -0.433049 -0.424576 26 O -0.424101 -0.433284 27 O -0.422740 -0.444427 28 O -0.392720 -0.386272 29 O -0.308201 -0.376314 30 O -0.301896 -0.301076 31 V 0.011613 -0.282774 32 V 0.014579 -0.299760 33 V 0.058987 -0.187661 34 V 0.079002 -0.152305 35 V 0.086243 -0.259066 36 V 0.109591 -0.133743 37 V 0.150533 -0.219133 38 V 0.153199 -0.229139 39 V 0.159001 -0.146285 40 V 0.166147 -0.167131 41 V 0.177834 -0.273427 42 V 0.179292 -0.222157 43 V 0.184523 -0.186232 44 V 0.185227 -0.246043 45 V 0.194154 -0.229576 46 V 0.202631 -0.265642 47 V 0.207603 -0.260449 48 V 0.208746 -0.242819 49 V 0.213934 -0.269466 50 V 0.217959 -0.266525 51 V 0.223411 -0.252213 52 V 0.230726 -0.264179 53 V 0.234487 -0.249908 54 V 0.237116 -0.260427 55 V 0.239255 -0.215164 56 V 0.239910 -0.249467 Total kinetic energy from orbitals=-3.754906746979D+01 Exact polarizability: 100.968 -0.016 86.917 -7.325 -0.004 62.031 Approx polarizability: 81.476 -0.019 83.844 -10.190 -0.010 46.271 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 --- -958.5162 -4.0325 -2.9697 -0.6046 -0.0075 0.7255 Low frequencies --- 3.2919 90.7907 112.0990 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9791967 7.8517682 13.0151406 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 -- -958.5162 90.7906 112.0990 Red. masses -- 6.6469 4.4305 5.2225 Frc consts -- 3.5980 0.0215 0.0387 IR Inten -- 15.7444 0.2181 0.7047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.14 -0.19 -0.05 0.04 0.06 -0.05 -0.11 -0.10 2 6 0.31 0.07 0.12 0.20 0.07 -0.01 0.23 0.09 0.19 3 6 0.31 -0.07 0.12 -0.20 0.07 0.01 -0.23 0.09 -0.19 4 6 -0.26 0.14 -0.19 0.05 0.04 -0.06 0.05 -0.11 0.10 5 1 0.30 0.13 0.28 -0.03 0.16 0.18 0.21 -0.12 0.01 6 1 0.30 -0.13 0.28 0.03 0.16 -0.18 -0.21 -0.12 -0.01 7 6 -0.01 0.00 -0.02 0.08 0.15 -0.02 0.00 -0.01 0.06 8 1 -0.04 -0.02 0.04 0.07 0.10 0.01 -0.15 -0.07 0.23 9 1 -0.01 0.01 -0.07 0.10 0.26 -0.08 -0.06 -0.03 -0.09 10 6 -0.01 0.00 -0.02 -0.08 0.15 0.02 0.00 -0.01 -0.06 11 1 -0.04 0.02 0.04 -0.07 0.10 -0.01 0.15 -0.07 -0.23 12 1 -0.01 -0.01 -0.07 -0.10 0.26 0.08 0.06 -0.03 0.09 13 1 0.01 -0.02 0.02 -0.29 0.07 0.07 -0.23 0.09 -0.21 14 1 0.01 0.02 0.02 0.29 0.07 -0.07 0.23 0.09 0.21 15 6 -0.04 -0.11 0.05 -0.08 -0.07 0.02 -0.09 0.06 -0.09 16 1 -0.15 0.05 -0.16 -0.13 -0.17 0.05 -0.15 0.07 -0.14 17 6 -0.04 0.11 0.05 0.08 -0.07 -0.02 0.09 0.06 0.09 18 1 -0.15 -0.05 -0.16 0.13 -0.17 -0.05 0.15 0.07 0.14 19 6 -0.02 0.00 0.01 0.00 -0.18 0.00 0.00 0.02 0.00 20 1 -0.02 0.00 0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 21 1 -0.01 0.00 0.01 0.00 -0.32 0.00 0.00 0.20 0.00 22 8 0.00 -0.01 0.01 0.01 -0.09 -0.17 0.03 -0.03 0.18 23 8 0.00 0.01 0.01 -0.01 -0.09 0.17 -0.03 -0.03 -0.18 4 5 6 A A A Frequencies -- 166.4972 207.8686 214.4397 Red. masses -- 2.4623 4.3833 1.9858 Frc consts -- 0.0402 0.1116 0.0538 IR Inten -- 8.9311 9.8927 0.0545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.02 0.00 0.04 0.02 -0.08 -0.01 2 6 -0.04 0.00 0.00 0.01 0.00 0.08 -0.01 0.03 0.01 3 6 -0.04 0.00 0.00 0.01 0.00 0.08 0.01 0.03 -0.01 4 6 0.00 0.00 -0.07 0.02 0.00 0.04 -0.02 -0.08 0.01 5 1 -0.01 0.00 -0.07 0.09 -0.01 0.05 0.04 -0.11 -0.03 6 1 -0.01 0.00 -0.07 0.09 0.01 0.05 -0.04 -0.11 0.03 7 6 -0.08 0.00 -0.01 0.20 0.00 0.13 0.15 0.01 0.05 8 1 -0.08 -0.01 0.00 0.32 0.00 0.03 0.41 -0.19 -0.09 9 1 -0.07 0.02 -0.02 0.24 -0.01 0.27 0.30 0.17 0.29 10 6 -0.08 0.00 -0.01 0.20 0.00 0.13 -0.15 0.01 -0.05 11 1 -0.08 0.01 0.00 0.32 0.00 0.03 -0.41 -0.19 0.09 12 1 -0.07 -0.02 -0.02 0.24 0.01 0.27 -0.30 0.17 -0.29 13 1 -0.05 0.00 -0.01 -0.01 0.00 0.10 0.10 0.02 -0.01 14 1 -0.05 0.00 -0.01 -0.01 0.00 0.10 -0.10 0.02 0.01 15 6 -0.01 0.00 0.04 -0.07 0.00 -0.03 0.03 0.06 0.02 16 1 0.02 0.00 0.06 -0.17 0.00 -0.11 0.08 0.07 0.06 17 6 -0.01 0.00 0.04 -0.07 0.00 -0.03 -0.03 0.06 -0.02 18 1 0.02 0.00 0.06 -0.17 0.00 -0.11 -0.08 0.07 -0.06 19 6 0.22 0.00 0.20 -0.01 0.00 -0.01 0.00 0.01 0.00 20 1 0.09 0.00 0.61 -0.09 0.00 0.25 0.00 0.06 0.00 21 1 0.65 0.00 0.15 0.27 0.00 -0.05 0.00 0.01 0.00 22 8 0.01 0.00 -0.07 -0.15 0.01 -0.19 -0.06 -0.02 0.00 23 8 0.01 0.00 -0.07 -0.15 -0.01 -0.19 0.06 -0.02 0.00 7 8 9 A A A Frequencies -- 226.7640 258.3448 357.7870 Red. masses -- 4.7347 4.7858 2.7922 Frc consts -- 0.1434 0.1882 0.2106 IR Inten -- 0.4109 0.8411 1.8038 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 0.11 0.01 0.13 2 6 -0.01 0.04 0.02 0.09 -0.01 -0.09 0.11 0.02 0.05 3 6 0.01 0.04 -0.02 0.09 0.01 -0.09 0.11 -0.02 0.05 4 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 0.11 -0.01 0.13 5 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 0.13 0.00 0.13 6 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 0.13 0.00 0.13 7 6 -0.12 0.04 -0.02 -0.01 0.00 -0.11 -0.11 0.00 -0.02 8 1 -0.31 0.18 0.09 -0.06 0.00 -0.06 -0.30 0.01 0.15 9 1 -0.22 -0.09 -0.19 -0.02 0.01 -0.17 -0.19 0.00 -0.24 10 6 0.12 0.04 0.02 -0.01 0.00 -0.11 -0.11 0.00 -0.02 11 1 0.31 0.18 -0.09 -0.06 0.00 -0.06 -0.30 -0.01 0.15 12 1 0.22 -0.09 0.19 -0.02 -0.01 -0.17 -0.19 0.00 -0.24 13 1 0.04 0.04 0.00 0.11 0.01 -0.12 0.26 -0.05 0.14 14 1 -0.04 0.04 0.00 0.11 -0.01 -0.12 0.26 0.05 0.14 15 6 -0.01 0.07 -0.03 0.24 0.00 0.07 -0.06 0.00 -0.13 16 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 -0.18 0.00 -0.23 17 6 0.01 0.07 0.03 0.24 0.00 0.07 -0.06 0.00 -0.13 18 1 0.04 0.09 0.07 0.40 0.01 0.21 -0.18 0.00 -0.23 19 6 0.00 0.06 0.00 -0.10 0.00 0.09 0.01 0.00 0.02 20 1 0.00 0.31 0.00 -0.16 0.00 0.28 -0.01 0.00 0.09 21 1 0.00 -0.08 0.00 0.09 0.00 0.07 0.08 0.00 0.01 22 8 -0.25 -0.02 -0.13 -0.19 0.01 -0.04 -0.02 0.01 -0.03 23 8 0.25 -0.02 0.13 -0.19 -0.01 -0.04 -0.02 -0.01 -0.03 10 11 12 A A A Frequencies -- 452.5303 517.8377 558.1558 Red. masses -- 2.6269 4.4207 4.9165 Frc consts -- 0.3170 0.6984 0.9024 IR Inten -- 1.7749 0.6683 0.0526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 -0.08 0.12 -0.01 0.13 0.23 0.00 0.22 2 6 0.08 0.02 0.04 -0.04 -0.03 0.13 0.08 0.05 -0.05 3 6 -0.08 0.02 -0.04 0.04 -0.03 -0.13 -0.08 0.04 0.05 4 6 0.10 0.01 0.08 -0.12 -0.01 -0.13 -0.23 0.00 -0.22 5 1 -0.04 0.02 -0.03 0.16 0.03 0.16 0.25 0.05 0.24 6 1 0.04 0.02 0.03 -0.16 0.03 -0.16 -0.25 0.05 -0.24 7 6 0.00 -0.05 -0.01 -0.04 0.17 0.17 0.02 -0.09 -0.09 8 1 -0.12 -0.05 0.10 -0.10 0.14 0.23 -0.10 -0.05 -0.01 9 1 -0.06 -0.08 -0.13 -0.06 0.13 0.17 -0.04 -0.10 -0.24 10 6 0.00 -0.05 0.01 0.05 0.17 -0.17 -0.02 -0.09 0.09 11 1 0.12 -0.05 -0.10 0.11 0.14 -0.23 0.10 -0.05 0.01 12 1 0.06 -0.08 0.13 0.06 0.12 -0.17 0.04 -0.10 0.24 13 1 -0.03 0.01 -0.07 -0.09 -0.01 -0.01 -0.11 0.07 -0.11 14 1 0.03 0.01 0.07 0.09 -0.01 0.01 0.11 0.07 0.11 15 6 0.14 0.00 0.15 0.16 -0.13 -0.04 -0.03 0.11 0.16 16 1 0.42 -0.06 0.43 0.37 -0.06 0.10 0.07 0.00 0.30 17 6 -0.14 0.00 -0.15 -0.16 -0.13 0.04 0.03 0.11 -0.15 18 1 -0.42 -0.06 -0.43 -0.37 -0.06 -0.10 -0.07 0.00 -0.30 19 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 -0.02 0.02 -0.03 0.01 -0.01 0.04 0.02 -0.04 0.08 23 8 0.02 0.02 0.03 -0.01 -0.01 -0.04 -0.02 -0.04 -0.08 13 14 15 A A A Frequencies -- 571.8114 696.3150 770.5561 Red. masses -- 5.9355 6.8908 5.6686 Frc consts -- 1.1434 1.9685 1.9831 IR Inten -- 1.9475 0.6838 4.7965 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.09 0.14 -0.02 -0.14 0.12 0.25 -0.17 2 6 -0.03 0.35 -0.03 0.00 0.02 0.01 -0.04 0.07 -0.02 3 6 -0.03 -0.35 -0.03 0.00 -0.02 0.01 0.04 0.07 0.02 4 6 0.07 0.00 0.09 0.14 0.02 -0.14 -0.12 0.25 0.17 5 1 0.11 -0.03 0.08 -0.17 0.31 0.08 0.15 0.27 -0.15 6 1 0.11 0.02 0.08 -0.17 -0.31 0.08 -0.14 0.27 0.15 7 6 0.05 0.04 -0.19 0.02 0.00 0.01 -0.02 -0.02 -0.03 8 1 0.17 -0.12 -0.20 -0.03 0.03 0.03 0.10 -0.05 -0.12 9 1 0.09 -0.05 0.02 -0.02 -0.05 -0.04 0.02 -0.03 0.08 10 6 0.05 -0.04 -0.19 0.02 0.00 0.01 0.01 -0.02 0.03 11 1 0.16 0.12 -0.20 -0.03 -0.03 0.03 -0.09 -0.04 0.11 12 1 0.09 0.05 0.02 -0.02 0.05 -0.04 -0.02 -0.04 -0.07 13 1 0.02 -0.33 -0.04 0.05 -0.03 0.04 -0.31 0.13 -0.18 14 1 0.02 0.33 -0.04 0.05 0.03 0.04 0.31 0.13 0.18 15 6 -0.15 -0.03 0.16 -0.01 0.00 0.01 0.06 -0.04 -0.03 16 1 0.00 0.19 0.10 -0.01 0.01 0.00 0.00 -0.03 -0.08 17 6 -0.15 0.02 0.16 -0.01 0.00 0.01 -0.06 -0.04 0.03 18 1 0.00 -0.19 0.11 -0.01 -0.01 0.00 0.00 -0.03 0.08 19 6 0.01 0.00 -0.01 -0.22 0.00 0.18 0.00 -0.17 0.00 20 1 0.02 0.00 -0.01 -0.24 0.00 0.19 0.00 0.13 0.00 21 1 0.02 0.00 -0.01 -0.36 0.00 0.21 0.00 0.09 0.00 22 8 0.01 0.00 -0.01 0.01 0.37 0.00 -0.16 -0.15 0.10 23 8 0.01 0.01 -0.01 0.01 -0.37 0.00 0.16 -0.15 -0.10 16 17 18 A A A Frequencies -- 772.0546 792.3878 829.4149 Red. masses -- 1.2636 1.1542 2.3436 Frc consts -- 0.4438 0.4270 0.9499 IR Inten -- 8.8301 63.8616 11.0597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 2 6 0.00 0.04 0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 3 6 0.00 -0.04 0.01 0.02 -0.02 0.02 0.03 0.12 0.02 4 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 5 1 -0.22 -0.08 -0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 6 1 -0.22 0.09 -0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 7 6 0.09 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 8 1 -0.30 0.25 0.22 0.11 -0.09 -0.06 0.16 -0.05 -0.24 9 1 -0.15 -0.24 -0.31 0.06 0.09 0.12 0.04 -0.05 0.09 10 6 0.09 0.00 0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 11 1 -0.30 -0.25 0.23 0.11 0.09 -0.06 -0.16 -0.05 0.24 12 1 -0.15 0.24 -0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 13 1 0.06 -0.05 0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 14 1 0.06 0.05 0.04 0.39 0.09 0.24 0.30 0.17 0.13 15 6 -0.01 0.01 0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 16 1 0.07 0.01 0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 17 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 18 1 0.07 -0.01 0.07 0.33 0.05 0.30 0.02 -0.03 0.16 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 20 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.00 21 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 23 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 19 20 21 A A A Frequencies -- 858.8671 860.6613 933.2571 Red. masses -- 1.3214 1.1751 1.7248 Frc consts -- 0.5743 0.5129 0.8851 IR Inten -- 20.4606 19.5169 3.0774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 0.00 -0.02 0.02 -0.02 -0.02 -0.01 2 6 -0.01 -0.07 -0.01 -0.03 -0.02 -0.01 -0.01 -0.08 -0.01 3 6 0.01 -0.07 0.00 -0.03 0.03 -0.02 0.01 -0.08 0.00 4 6 0.06 0.01 0.02 -0.01 0.02 0.01 0.02 -0.02 0.01 5 1 0.45 0.29 0.43 0.33 0.14 0.29 -0.05 0.01 0.01 6 1 -0.39 0.26 -0.38 0.39 -0.18 0.35 0.05 0.01 -0.01 7 6 0.00 0.02 0.01 0.03 -0.02 0.00 -0.06 0.03 0.04 8 1 -0.01 0.07 -0.01 -0.08 0.13 0.02 0.07 0.04 -0.07 9 1 0.00 0.03 0.00 -0.05 -0.12 -0.09 0.01 0.06 0.20 10 6 0.01 0.02 -0.01 0.03 0.01 0.00 0.06 0.03 -0.05 11 1 0.00 0.05 0.01 -0.08 -0.14 0.02 -0.07 0.04 0.07 12 1 -0.01 0.05 -0.01 -0.05 0.12 -0.08 -0.01 0.06 -0.20 13 1 0.18 -0.09 0.08 -0.17 0.05 -0.03 -0.43 0.02 -0.30 14 1 -0.21 -0.10 -0.09 -0.15 -0.04 -0.02 0.43 0.02 0.30 15 6 -0.04 0.03 0.01 -0.05 -0.01 -0.04 0.01 0.04 0.12 16 1 0.04 0.03 0.07 0.27 -0.06 0.27 -0.31 0.08 -0.19 17 6 0.03 0.03 -0.02 -0.05 0.01 -0.03 -0.01 0.04 -0.12 18 1 0.01 0.04 -0.02 0.28 0.05 0.28 0.30 0.08 0.18 19 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 20 1 0.00 0.08 0.00 0.01 -0.01 0.00 0.00 0.03 0.00 21 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 22 8 -0.03 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 23 8 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 945.8747 957.8710 978.2547 Red. masses -- 1.4046 1.4637 2.1232 Frc consts -- 0.7404 0.7912 1.1971 IR Inten -- 0.1636 1.4317 45.9825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.03 0.01 0.03 2 6 -0.06 -0.05 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 3 6 -0.06 0.05 -0.01 0.01 -0.04 0.00 0.00 0.01 0.00 4 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.03 0.01 -0.03 5 1 0.13 0.18 0.19 -0.02 -0.03 -0.03 -0.43 0.29 0.14 6 1 0.13 -0.18 0.19 0.02 -0.03 0.03 0.43 0.29 -0.14 7 6 0.03 -0.05 -0.05 -0.06 0.01 -0.02 0.00 -0.01 0.01 8 1 -0.01 0.08 -0.07 0.13 0.03 -0.18 -0.03 -0.02 0.03 9 1 -0.02 -0.15 -0.05 0.03 0.04 0.18 0.00 -0.02 0.00 10 6 0.03 0.05 -0.05 0.06 0.01 0.02 0.00 0.00 -0.01 11 1 -0.01 -0.08 -0.08 -0.13 0.03 0.18 0.03 -0.02 -0.03 12 1 -0.02 0.15 -0.05 -0.03 0.04 -0.18 0.00 -0.02 0.00 13 1 0.41 -0.05 0.32 -0.26 0.02 -0.14 0.05 0.00 0.05 14 1 0.41 0.05 0.32 0.26 0.02 0.14 -0.05 0.00 -0.05 15 6 0.02 0.01 0.06 -0.10 0.03 -0.07 -0.01 0.00 -0.01 16 1 -0.24 0.01 -0.16 0.40 -0.01 0.38 0.03 -0.02 0.04 17 6 0.02 -0.01 0.06 0.10 0.03 0.07 0.01 0.00 0.01 18 1 -0.25 -0.01 -0.16 -0.40 -0.01 -0.38 -0.03 -0.02 -0.04 19 6 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.23 0.00 20 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.56 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 22 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.13 0.01 23 8 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.13 -0.01 25 26 27 A A A Frequencies -- 986.9343 1000.9935 1008.2558 Red. masses -- 1.4889 2.3667 1.6369 Frc consts -- 0.8545 1.3972 0.9804 IR Inten -- 1.2130 10.6413 2.0304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 -0.02 0.07 -0.09 -0.06 -0.07 -0.01 3 6 0.00 0.00 0.00 -0.02 -0.07 -0.09 0.06 -0.07 0.01 4 6 -0.01 0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.01 0.00 5 1 0.01 -0.01 0.00 0.09 0.26 0.24 -0.01 0.01 0.02 6 1 0.01 0.01 0.00 0.09 -0.26 0.24 0.01 0.02 -0.02 7 6 0.00 0.00 0.00 -0.03 0.16 0.13 0.13 0.01 -0.04 8 1 -0.01 0.01 0.01 -0.04 0.24 0.05 -0.15 0.12 0.14 9 1 0.00 0.01 0.00 -0.03 0.13 0.08 0.01 0.13 -0.43 10 6 0.00 0.00 0.00 -0.03 -0.16 0.13 -0.13 0.01 0.04 11 1 -0.01 -0.01 0.01 -0.04 -0.24 0.05 0.15 0.12 -0.14 12 1 0.00 -0.01 0.00 -0.03 -0.13 0.09 0.00 0.13 0.43 13 1 0.00 0.00 -0.01 0.33 -0.11 -0.25 -0.28 0.02 -0.25 14 1 0.00 0.00 -0.01 0.33 0.11 -0.25 0.28 0.02 0.25 15 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.02 0.02 -0.05 16 1 0.00 0.00 0.00 -0.01 0.13 -0.15 0.15 0.20 -0.07 17 6 0.00 0.00 0.00 0.04 -0.02 -0.01 -0.02 0.02 0.05 18 1 0.00 0.00 0.00 -0.01 -0.13 -0.14 -0.15 0.20 0.07 19 6 0.13 0.00 0.14 0.03 0.00 -0.03 0.00 0.01 0.00 20 1 0.32 0.00 -0.62 0.02 0.00 0.00 0.00 0.01 0.00 21 1 -0.66 0.00 0.18 0.06 0.00 -0.03 0.00 0.01 0.00 22 8 -0.03 0.00 -0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 23 8 -0.03 0.00 -0.04 -0.01 0.01 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1029.7520 1045.1270 1052.9456 Red. masses -- 1.0697 1.8263 2.1236 Frc consts -- 0.6683 1.1753 1.3872 IR Inten -- 0.3666 41.2191 14.0586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.03 0.01 0.05 0.01 -0.01 2 6 0.00 0.01 -0.01 0.02 0.00 0.03 0.08 -0.08 0.11 3 6 0.00 0.01 0.01 0.02 0.00 0.03 -0.08 -0.08 -0.11 4 6 0.01 0.00 -0.02 0.00 -0.03 0.01 -0.05 0.02 0.01 5 1 -0.07 0.06 0.05 -0.41 0.40 0.21 -0.05 -0.01 -0.06 6 1 0.07 0.06 -0.05 -0.41 -0.40 0.22 0.05 -0.01 0.06 7 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.04 0.02 -0.13 8 1 -0.01 0.00 0.02 -0.01 -0.14 0.06 0.18 0.13 -0.32 9 1 -0.01 -0.02 0.00 0.02 0.03 -0.03 0.08 0.25 -0.04 10 6 0.00 0.00 -0.01 0.00 0.02 -0.02 0.04 0.01 0.13 11 1 0.01 0.00 -0.02 -0.01 0.14 0.06 -0.18 0.13 0.32 12 1 0.01 -0.02 0.00 0.02 -0.03 -0.03 -0.08 0.26 0.04 13 1 -0.01 0.01 0.01 -0.16 0.03 -0.01 0.23 -0.12 0.05 14 1 0.01 0.01 -0.01 -0.16 -0.03 -0.01 -0.23 -0.12 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 16 1 0.00 -0.02 0.01 0.02 -0.02 0.03 0.08 0.30 -0.21 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 18 1 0.00 -0.02 -0.01 0.02 0.02 0.03 -0.08 0.30 0.21 19 6 0.00 0.03 0.00 0.17 0.00 -0.14 0.00 0.04 0.00 20 1 0.00 -0.62 0.00 0.14 0.00 -0.13 0.00 -0.09 0.00 21 1 0.00 0.77 0.00 0.16 0.00 -0.11 0.00 0.05 0.00 22 8 -0.02 -0.02 -0.02 -0.06 0.05 0.04 0.02 -0.02 -0.02 23 8 0.02 -0.02 0.02 -0.06 -0.05 0.04 -0.02 -0.02 0.02 31 32 33 A A A Frequencies -- 1068.6134 1086.3525 1108.8397 Red. masses -- 4.2550 3.3640 1.4945 Frc consts -- 2.8628 2.3391 1.0827 IR Inten -- 1.8408 31.0031 2.3770 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.03 -0.21 -0.15 -0.04 0.15 -0.03 0.00 0.01 2 6 -0.02 0.03 -0.02 0.00 -0.03 -0.03 -0.01 -0.07 0.02 3 6 0.02 0.03 0.02 0.00 0.03 -0.03 -0.01 0.07 0.02 4 6 -0.16 -0.03 0.21 -0.15 0.04 0.14 -0.03 0.00 0.01 5 1 0.48 0.09 0.10 0.02 -0.38 -0.12 0.06 -0.04 0.01 6 1 -0.48 0.09 -0.10 0.02 0.38 -0.12 0.06 0.04 0.01 7 6 0.02 0.00 0.03 -0.01 0.01 0.01 0.05 0.05 -0.04 8 1 -0.04 -0.03 0.08 0.02 0.31 -0.18 -0.03 -0.28 0.19 9 1 -0.02 -0.06 -0.01 -0.04 -0.16 0.11 0.07 0.35 -0.31 10 6 -0.02 0.00 -0.03 -0.01 -0.01 0.01 0.05 -0.05 -0.04 11 1 0.04 -0.03 -0.08 0.02 -0.31 -0.18 -0.03 0.28 0.19 12 1 0.02 -0.06 0.01 -0.04 0.16 0.11 0.07 -0.35 -0.31 13 1 -0.04 0.04 -0.04 0.17 0.00 -0.02 0.22 0.05 -0.27 14 1 0.04 0.04 0.04 0.16 0.00 -0.02 0.22 -0.05 -0.27 15 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.06 0.06 0.04 16 1 -0.03 -0.08 0.03 -0.01 0.01 0.00 -0.04 0.01 0.09 17 6 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.06 -0.06 0.04 18 1 0.03 -0.08 -0.03 -0.01 -0.01 0.00 -0.04 -0.01 0.09 19 6 0.00 0.22 0.00 0.12 0.00 -0.11 0.00 0.00 0.00 20 1 0.00 -0.36 0.00 0.12 0.00 -0.16 0.01 0.00 -0.02 21 1 0.00 -0.22 0.00 0.21 0.00 -0.10 0.03 0.00 -0.01 22 8 0.14 -0.05 -0.12 0.07 0.17 -0.04 0.02 0.02 -0.01 23 8 -0.14 -0.05 0.12 0.07 -0.17 -0.04 0.02 -0.02 -0.01 34 35 36 A A A Frequencies -- 1142.5843 1143.5574 1168.5974 Red. masses -- 1.1135 1.4772 2.0620 Frc consts -- 0.8565 1.1382 1.6591 IR Inten -- 1.0333 15.2685 119.1491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.05 0.00 -0.06 2 6 0.01 0.00 0.02 -0.05 0.06 -0.06 -0.01 0.01 0.02 3 6 -0.01 0.00 -0.02 -0.05 -0.06 -0.06 -0.01 -0.01 0.02 4 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.05 0.00 -0.06 5 1 0.00 -0.02 -0.02 0.16 -0.06 0.02 0.44 -0.33 -0.20 6 1 0.00 -0.02 0.02 0.16 0.06 0.02 0.44 0.33 -0.20 7 6 0.07 0.00 0.01 0.01 -0.04 0.05 0.01 0.03 -0.01 8 1 0.01 0.50 -0.20 -0.11 -0.33 0.29 -0.01 -0.04 0.03 9 1 -0.07 -0.41 0.13 0.05 0.22 -0.13 -0.01 -0.02 0.02 10 6 -0.07 0.00 -0.01 0.01 0.04 0.05 0.01 -0.03 -0.01 11 1 -0.01 0.50 0.19 -0.11 0.33 0.29 -0.01 0.04 0.03 12 1 0.07 -0.41 -0.13 0.05 -0.22 -0.13 -0.01 0.02 0.02 13 1 0.05 0.00 -0.09 -0.13 -0.07 0.36 0.03 -0.02 -0.02 14 1 -0.05 0.00 0.09 -0.13 0.07 0.36 0.03 0.02 -0.02 15 6 0.00 0.00 0.00 0.05 -0.04 -0.02 0.02 -0.01 -0.01 16 1 -0.01 -0.02 0.01 0.06 0.11 -0.12 -0.13 -0.29 0.08 17 6 0.00 0.00 0.00 0.05 0.04 -0.02 0.02 0.01 -0.01 18 1 0.01 -0.02 -0.01 0.06 -0.11 -0.12 -0.13 0.30 0.08 19 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.11 0.00 -0.09 20 1 0.00 0.01 0.00 0.01 0.00 -0.03 0.03 0.00 0.05 21 1 0.00 0.00 0.00 0.04 0.00 -0.01 -0.04 0.00 -0.03 22 8 0.00 0.00 0.00 0.02 0.03 -0.01 -0.11 0.04 0.09 23 8 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.11 -0.04 0.09 37 38 39 A A A Frequencies -- 1173.5931 1189.7246 1192.1877 Red. masses -- 1.3193 1.0305 1.3216 Frc consts -- 1.0706 0.8594 1.1068 IR Inten -- 54.3473 0.2382 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 0.06 0.04 2 6 0.02 -0.03 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 3 6 0.02 0.03 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 4 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.05 0.06 -0.04 5 1 0.10 -0.10 -0.08 -0.01 -0.01 -0.01 0.38 -0.39 -0.22 6 1 0.10 0.10 -0.08 0.01 -0.01 0.01 -0.38 -0.39 0.22 7 6 -0.01 -0.05 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 8 1 0.03 0.06 -0.07 0.00 0.05 -0.03 -0.02 -0.01 0.01 9 1 0.00 0.01 -0.02 0.04 0.18 -0.06 0.01 0.01 0.00 10 6 -0.01 0.05 0.01 0.01 0.01 0.01 0.00 0.00 0.00 11 1 0.03 -0.06 -0.07 0.00 0.05 0.03 0.02 -0.01 -0.01 12 1 0.00 -0.01 -0.02 -0.04 0.18 0.06 -0.01 0.01 0.00 13 1 0.00 0.04 -0.04 0.30 0.01 -0.49 -0.01 0.00 0.02 14 1 0.00 -0.04 -0.04 -0.30 0.01 0.49 0.01 0.00 -0.02 15 6 -0.04 0.04 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 16 1 0.25 0.60 -0.17 -0.13 -0.31 0.11 0.00 0.00 0.00 17 6 -0.04 -0.04 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 18 1 0.25 -0.60 -0.17 0.13 -0.31 -0.11 0.00 0.00 0.00 19 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 20 1 0.01 0.00 0.03 0.00 0.01 0.00 0.00 0.38 0.00 21 1 -0.02 0.00 -0.01 0.00 0.02 0.00 0.00 0.38 0.00 22 8 -0.04 0.01 0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 23 8 -0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 40 41 42 A A A Frequencies -- 1201.3734 1271.8125 1282.0743 Red. masses -- 1.0818 1.1163 1.3938 Frc consts -- 0.9199 1.0638 1.3498 IR Inten -- 8.0504 15.4775 2.9685 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 2 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 3 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.02 4 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 5 1 -0.06 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 6 1 -0.06 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 7 6 0.00 0.04 0.01 -0.02 0.03 0.06 0.00 0.12 -0.01 8 1 0.11 0.32 -0.23 0.38 -0.18 -0.23 0.23 -0.24 -0.08 9 1 0.04 0.37 -0.29 -0.24 -0.19 -0.41 -0.19 -0.29 -0.17 10 6 0.00 -0.04 0.01 0.02 0.03 -0.06 0.00 -0.12 -0.01 11 1 0.11 -0.32 -0.23 -0.38 -0.18 0.23 0.23 0.24 -0.08 12 1 0.04 -0.37 -0.29 0.24 -0.19 0.41 -0.19 0.29 -0.17 13 1 -0.14 0.00 0.28 0.02 0.00 -0.04 -0.08 0.01 0.20 14 1 -0.14 0.00 0.28 -0.02 0.00 0.04 -0.08 -0.01 0.20 15 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 -0.02 -0.05 0.03 0.00 0.00 0.00 0.06 0.11 -0.04 17 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.02 0.05 0.03 0.00 0.00 0.00 0.06 -0.11 -0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 20 1 0.00 0.00 -0.01 0.00 0.06 0.00 -0.10 0.00 0.38 21 1 0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 0.03 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1284.7879 1287.6790 1301.6529 Red. masses -- 1.5425 1.1832 1.5577 Frc consts -- 1.5002 1.1559 1.5550 IR Inten -- 5.2002 36.3884 5.4461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.06 -0.05 -0.05 2 6 0.01 0.03 -0.04 0.00 -0.02 0.02 0.01 0.01 -0.02 3 6 0.01 -0.03 -0.04 0.00 0.02 0.02 -0.01 0.01 0.02 4 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.06 -0.05 0.05 5 1 -0.03 0.01 0.02 -0.02 0.01 0.01 -0.11 0.15 0.09 6 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 0.11 0.15 -0.09 7 6 -0.01 -0.12 0.06 0.02 0.04 -0.07 0.00 0.01 0.00 8 1 0.07 0.03 -0.08 -0.30 0.18 0.18 -0.05 -0.02 0.05 9 1 -0.01 0.09 -0.16 0.19 0.18 0.33 0.02 -0.02 0.09 10 6 -0.01 0.12 0.06 0.02 -0.04 -0.07 0.00 0.01 0.00 11 1 0.07 -0.03 -0.08 -0.30 -0.18 0.18 0.05 -0.02 -0.05 12 1 -0.01 -0.09 -0.16 0.19 -0.18 0.34 -0.02 -0.02 -0.09 13 1 0.11 -0.02 -0.23 -0.05 0.01 0.12 0.05 0.01 -0.09 14 1 0.11 0.02 -0.23 -0.05 -0.01 0.12 -0.05 0.01 0.09 15 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 16 1 -0.07 -0.14 0.05 0.03 0.06 -0.02 0.06 0.13 -0.05 17 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 18 1 -0.07 0.14 0.05 0.03 -0.06 -0.02 -0.06 0.13 0.05 19 6 0.06 0.00 -0.05 0.03 0.00 -0.03 0.00 -0.14 0.00 20 1 -0.15 0.00 0.56 -0.10 0.00 0.36 0.00 0.64 0.00 21 1 -0.57 0.00 0.04 -0.37 0.00 0.02 0.00 0.61 0.00 22 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.05 0.04 -0.03 23 8 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.05 0.04 0.03 46 47 48 A A A Frequencies -- 1305.0381 1346.7119 1385.0348 Red. masses -- 1.3362 1.8653 4.6704 Frc consts -- 1.3408 1.9932 5.2787 IR Inten -- 0.2844 20.1972 28.2858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.10 0.30 -0.02 2 6 0.04 0.02 -0.07 0.03 0.05 -0.07 -0.01 0.08 0.15 3 6 -0.04 0.02 0.07 -0.03 0.05 0.07 -0.01 -0.08 0.15 4 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.10 -0.30 -0.02 5 1 0.04 -0.04 -0.02 0.01 0.00 0.01 0.38 0.11 -0.02 6 1 -0.04 -0.04 0.02 -0.01 0.00 -0.01 0.38 -0.11 -0.02 7 6 -0.01 0.04 0.00 -0.04 -0.11 0.13 -0.01 -0.03 -0.03 8 1 -0.03 -0.16 0.10 0.01 0.39 -0.19 0.09 0.22 -0.21 9 1 -0.03 -0.16 0.13 0.09 0.42 -0.17 0.01 0.13 -0.11 10 6 0.01 0.04 0.00 0.04 -0.11 -0.13 -0.01 0.03 -0.03 11 1 0.03 -0.16 -0.10 -0.01 0.39 0.19 0.09 -0.22 -0.21 12 1 0.03 -0.16 -0.13 -0.09 0.42 0.17 0.01 -0.13 -0.12 13 1 0.21 0.01 -0.33 0.02 0.03 0.01 -0.19 -0.02 -0.08 14 1 -0.21 0.01 0.33 -0.02 0.03 -0.01 -0.19 0.02 -0.08 15 6 -0.03 -0.06 0.02 -0.01 -0.03 0.00 0.07 0.16 -0.06 16 1 0.20 0.41 -0.15 0.10 0.20 -0.07 -0.02 0.06 -0.07 17 6 0.03 -0.06 -0.02 0.01 -0.03 0.00 0.07 -0.16 -0.06 18 1 -0.19 0.41 0.15 -0.10 0.20 0.07 -0.02 -0.06 -0.07 19 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 20 1 0.00 -0.16 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.03 0.03 -0.01 23 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 49 50 51 A A A Frequencies -- 1443.7973 1549.5613 1598.5755 Red. masses -- 3.5446 8.6811 7.9404 Frc consts -- 4.3534 12.2813 11.9553 IR Inten -- 2.2461 20.7519 6.9012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.37 -0.02 -0.01 -0.01 -0.01 2 6 0.14 -0.01 -0.18 -0.12 0.13 0.16 -0.24 0.15 0.28 3 6 0.14 0.01 -0.18 -0.12 -0.13 0.16 0.24 0.15 -0.28 4 6 0.00 -0.03 0.00 -0.01 0.37 -0.02 0.01 -0.01 0.01 5 1 0.04 0.00 -0.01 -0.16 -0.09 0.22 0.00 0.01 0.02 6 1 0.04 0.00 -0.01 -0.16 0.09 0.22 0.00 0.01 -0.02 7 6 -0.02 0.01 0.04 0.00 -0.02 -0.02 0.02 -0.01 -0.05 8 1 -0.03 -0.08 0.07 0.04 0.10 -0.09 0.04 0.05 -0.05 9 1 -0.01 -0.13 0.15 -0.01 0.10 -0.11 -0.02 0.10 -0.16 10 6 -0.02 -0.01 0.04 0.00 0.02 -0.02 -0.02 -0.01 0.05 11 1 -0.03 0.08 0.07 0.04 -0.10 -0.09 -0.04 0.05 0.05 12 1 -0.01 0.13 0.15 -0.01 -0.10 -0.11 0.02 0.10 0.16 13 1 -0.27 0.06 0.35 -0.07 -0.09 0.09 -0.03 0.15 0.10 14 1 -0.27 -0.06 0.35 -0.07 0.09 0.09 0.03 0.15 -0.10 15 6 -0.07 0.23 0.07 0.14 0.35 -0.12 -0.26 -0.19 0.23 16 1 -0.23 -0.19 0.20 -0.02 0.04 -0.06 0.06 0.32 0.00 17 6 -0.07 -0.23 0.07 0.14 -0.35 -0.11 0.26 -0.19 -0.23 18 1 -0.23 0.19 0.20 -0.02 -0.04 -0.06 -0.06 0.32 0.00 19 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2651.0801 2657.0026 2673.2440 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4669 4.5558 4.5881 IR Inten -- 0.1849 25.9113 76.3158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 8 1 0.31 0.18 0.36 0.01 0.00 0.01 0.30 0.18 0.36 9 1 0.43 -0.18 -0.16 0.02 -0.01 -0.01 0.43 -0.18 -0.16 10 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 11 1 -0.31 0.17 -0.36 0.01 0.00 0.01 0.30 -0.18 0.36 12 1 -0.43 -0.18 0.16 0.02 0.01 -0.01 0.43 0.18 -0.16 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 0.00 0.01 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.64 0.00 -0.17 0.05 0.00 0.01 21 1 0.00 0.00 0.00 -0.05 0.00 -0.74 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1231 2732.6664 2733.9264 Red. masses -- 1.0403 1.0532 1.0457 Frc consts -- 4.4588 4.6336 4.6052 IR Inten -- 30.3586 8.9564 43.1695 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 6 1 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.01 0.02 0.03 8 1 -0.02 -0.01 -0.02 -0.32 -0.16 -0.33 -0.32 -0.15 -0.33 9 1 -0.01 0.00 0.00 0.45 -0.17 -0.13 0.45 -0.17 -0.13 10 6 0.00 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.03 11 1 -0.02 0.01 -0.02 0.32 -0.16 0.33 -0.32 0.15 -0.33 12 1 -0.01 0.00 0.00 -0.45 -0.17 0.13 0.45 0.17 -0.13 13 1 0.00 0.00 0.00 0.02 0.13 0.01 -0.02 -0.12 -0.01 14 1 0.00 0.00 0.00 -0.02 0.13 -0.01 -0.02 0.12 -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 0.01 -0.01 -0.01 0.01 0.00 -0.01 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 -0.01 -0.01 0.01 0.01 0.00 -0.01 19 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.71 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3027 2741.4285 2747.5086 Red. masses -- 1.0702 1.0714 1.0746 Frc consts -- 4.7244 4.7443 4.7794 IR Inten -- 32.4234 38.6927 176.3704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.04 0.03 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.02 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 -0.01 -0.02 0.00 4 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.04 -0.03 5 1 -0.06 -0.16 0.17 0.05 0.12 -0.13 0.17 0.43 -0.46 6 1 0.06 -0.16 -0.17 0.05 -0.12 -0.13 -0.18 0.44 0.47 7 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.06 0.03 0.06 -0.05 -0.02 -0.05 0.01 0.00 0.01 9 1 -0.09 0.03 0.03 0.09 -0.03 -0.03 -0.02 0.01 0.01 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.06 0.03 -0.06 -0.05 0.02 -0.05 -0.01 0.00 -0.01 12 1 0.10 0.04 -0.03 0.09 0.03 -0.03 0.02 0.01 -0.01 13 1 0.10 0.63 0.05 0.10 0.64 0.06 0.04 0.23 0.02 14 1 -0.10 0.62 -0.05 0.10 -0.65 0.06 -0.04 0.23 -0.02 15 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.08 -0.07 -0.09 0.07 -0.06 -0.08 0.04 -0.03 -0.04 17 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.08 -0.07 0.09 0.07 0.07 -0.09 -0.04 -0.03 0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6236 2759.1114 2770.1372 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8239 4.7988 4.8727 IR Inten -- 80.6077 75.0461 144.5359 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 5 1 -0.17 -0.44 0.47 0.00 0.01 -0.01 0.04 0.09 -0.10 6 1 -0.17 0.43 0.46 0.00 0.01 0.01 0.04 -0.09 -0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.02 9 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.02 12 1 0.02 0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 0.01 13 1 0.02 0.15 0.01 0.03 0.15 0.01 -0.03 -0.16 -0.01 14 1 0.02 -0.15 0.01 -0.03 0.15 -0.01 -0.03 0.16 -0.01 15 6 -0.01 0.00 0.01 0.03 -0.03 -0.03 -0.03 0.02 0.04 16 1 0.10 -0.09 -0.12 -0.38 0.34 0.46 0.37 -0.34 -0.44 17 6 -0.01 0.00 0.01 -0.03 -0.03 0.03 -0.03 -0.02 0.04 18 1 0.10 0.09 -0.12 0.38 0.34 -0.46 0.37 0.34 -0.44 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.882581643.936801763.81301 X 0.99984 0.00000 -0.01797 Y 0.00001 1.00000 0.00015 Z 0.01797 -0.00015 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09118 0.05269 0.04911 Rotational constants (GHZ): 1.89996 1.09782 1.02320 1 imaginary frequencies ignored. Zero-point vibrational energy 469173.9 (Joules/Mol) 112.13525 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.63 161.29 239.55 299.08 308.53 (Kelvin) 326.26 371.70 514.78 651.09 745.05 803.06 822.71 1001.84 1108.66 1110.81 1140.07 1193.34 1235.72 1238.30 1342.75 1360.90 1378.16 1407.49 1419.98 1440.20 1450.65 1481.58 1503.70 1514.95 1537.49 1563.02 1595.37 1643.92 1645.32 1681.35 1688.54 1711.75 1715.29 1728.51 1829.85 1844.62 1848.52 1852.68 1872.79 1877.66 1937.62 1992.75 2077.30 2229.47 2299.99 3814.31 3822.83 3846.20 3880.55 3931.69 3933.51 3938.36 3944.30 3953.05 3960.41 3969.74 3985.60 Zero-point correction= 0.178699 (Hartree/Particle) Thermal correction to Energy= 0.188136 Thermal correction to Enthalpy= 0.189080 Thermal correction to Gibbs Free Energy= 0.144339 Sum of electronic and zero-point Energies= 0.173266 Sum of electronic and thermal Energies= 0.182703 Sum of electronic and thermal Enthalpies= 0.183647 Sum of electronic and thermal Free Energies= 0.138906 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.564 94.165 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.280 31.602 23.797 Vibration 1 0.602 1.956 3.643 Vibration 2 0.607 1.939 3.232 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.006 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.749 1.673 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.528 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.406062D-66 -66.391408 -152.871865 Total V=0 0.637098D+16 15.804206 36.390530 Vib (Bot) 0.927177D-80 -80.032837 -184.282418 Vib (Bot) 1 0.226429D+01 0.354933 0.817263 Vib (Bot) 2 0.182624D+01 0.261558 0.602259 Vib (Bot) 3 0.121176D+01 0.083416 0.192071 Vib (Bot) 4 0.956302D+00 -0.019405 -0.044681 Vib (Bot) 5 0.924547D+00 -0.034071 -0.078451 Vib (Bot) 6 0.869783D+00 -0.060589 -0.139511 Vib (Bot) 7 0.752442D+00 -0.123527 -0.284432 Vib (Bot) 8 0.513043D+00 -0.289846 -0.667395 Vib (Bot) 9 0.378173D+00 -0.422310 -0.972404 Vib (Bot) 10 0.312325D+00 -0.505393 -1.163711 Vib (Bot) 11 0.278957D+00 -0.554463 -1.276698 Vib (Bot) 12 0.268672D+00 -0.570777 -1.314262 Vib (V=0) 0.145471D+03 2.162777 4.979978 Vib (V=0) 1 0.281884D+01 0.450071 1.036326 Vib (V=0) 2 0.239345D+01 0.379024 0.872736 Vib (V=0) 3 0.181086D+01 0.257885 0.593802 Vib (V=0) 4 0.157913D+01 0.198417 0.456872 Vib (V=0) 5 0.155109D+01 0.190637 0.438957 Vib (V=0) 6 0.150326D+01 0.177033 0.407634 Vib (V=0) 7 0.140342D+01 0.147188 0.338913 Vib (V=0) 8 0.121639D+01 0.085073 0.195887 Vib (V=0) 9 0.112691D+01 0.051889 0.119478 Vib (V=0) 10 0.108953D+01 0.037240 0.085747 Vib (V=0) 11 0.107255D+01 0.030419 0.070042 Vib (V=0) 12 0.106761D+01 0.028414 0.065426 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594087D+06 5.773850 13.294781 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061589 0.000019021 -0.000019387 2 6 -0.000049187 -0.000022352 0.000042265 3 6 -0.000069607 0.000021261 0.000045891 4 6 0.000074061 -0.000021018 -0.000036446 5 1 -0.000012611 -0.000004656 0.000012272 6 1 -0.000004937 0.000004680 0.000015444 7 6 0.000002940 -0.000003752 -0.000017644 8 1 -0.000000740 -0.000001556 -0.000002051 9 1 0.000006105 -0.000003180 0.000004896 10 6 0.000004863 0.000005016 -0.000017631 11 1 -0.000000580 0.000001683 -0.000001304 12 1 0.000002844 -0.000000031 0.000001379 13 1 0.000006794 -0.000008137 -0.000005329 14 1 0.000004700 0.000005311 -0.000002425 15 6 -0.000007918 0.000032282 0.000006645 16 1 0.000004659 0.000000358 -0.000005239 17 6 -0.000016387 -0.000026561 -0.000000895 18 1 0.000004193 0.000000101 -0.000005182 19 6 0.000002932 0.000001885 0.000008385 20 1 0.000001353 -0.000000602 0.000001265 21 1 -0.000004333 0.000000808 -0.000012898 22 8 -0.000009834 -0.000004386 -0.000004623 23 8 -0.000000899 0.000003825 -0.000007387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074061 RMS 0.000020213 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048233 RMS 0.000007169 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09051 0.00099 0.00188 0.00239 0.00328 Eigenvalues --- 0.00884 0.00914 0.01033 0.01193 0.01382 Eigenvalues --- 0.01609 0.01694 0.01837 0.01973 0.02026 Eigenvalues --- 0.02211 0.02480 0.02729 0.03059 0.03204 Eigenvalues --- 0.03460 0.03890 0.04441 0.04832 0.04981 Eigenvalues --- 0.05106 0.05368 0.05531 0.05627 0.06029 Eigenvalues --- 0.06408 0.06480 0.07415 0.07722 0.10183 Eigenvalues --- 0.10264 0.10320 0.10956 0.13389 0.16591 Eigenvalues --- 0.21897 0.22368 0.22641 0.23224 0.23453 Eigenvalues --- 0.23830 0.24689 0.25126 0.25478 0.26315 Eigenvalues --- 0.26462 0.26856 0.27667 0.29019 0.30518 Eigenvalues --- 0.31851 0.33014 0.33347 0.34821 0.40592 Eigenvalues --- 0.48541 0.48877 0.58079 Eigenvectors required to have negative eigenvalues: R9 R1 D14 D12 D10 1 -0.51238 -0.49327 -0.20535 0.20295 0.18304 D67 D18 D8 R2 R10 1 0.18282 -0.17887 -0.17600 0.16400 -0.15589 Angle between quadratic step and forces= 92.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020825 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05411 0.00004 0.00000 -0.00161 -0.00161 4.05250 R2 2.64709 0.00000 0.00000 0.00015 0.00015 2.64724 R3 2.02843 0.00000 0.00000 0.00005 0.00005 2.02848 R4 2.66894 -0.00001 0.00000 0.00007 0.00007 2.66901 R5 4.46327 0.00001 0.00000 -0.00071 -0.00071 4.46256 R6 2.84862 -0.00001 0.00000 0.00001 0.00001 2.84863 R7 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R8 2.62775 0.00001 0.00000 0.00023 0.00023 2.62797 R9 4.05165 0.00005 0.00000 0.00083 0.00083 4.05248 R10 4.46242 0.00001 0.00000 0.00014 0.00014 4.46256 R11 2.84871 -0.00001 0.00000 -0.00008 -0.00008 2.84864 R12 2.05905 -0.00001 0.00000 -0.00005 -0.00005 2.05901 R13 2.62790 0.00000 0.00000 0.00007 0.00007 2.62797 R14 2.02853 -0.00001 0.00000 -0.00005 -0.00005 2.02848 R15 2.66914 -0.00001 0.00000 -0.00013 -0.00013 2.66901 R16 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R17 2.09492 0.00001 0.00000 0.00001 0.00001 2.09494 R18 2.91198 0.00001 0.00000 0.00002 0.00002 2.91200 R19 4.29256 0.00001 0.00000 -0.00062 -0.00062 4.29193 R20 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R21 2.09492 0.00000 0.00000 0.00002 0.00002 2.09494 R22 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R23 2.65766 0.00003 0.00000 -0.00009 -0.00009 2.65757 R24 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R25 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07528 R26 2.07414 -0.00001 0.00000 -0.00004 -0.00004 2.07410 R27 2.74456 0.00000 0.00000 0.00002 0.00002 2.74458 R28 2.74462 -0.00001 0.00000 -0.00004 -0.00004 2.74458 A1 1.88071 0.00000 0.00000 0.00018 0.00018 1.88089 A2 1.79098 0.00000 0.00000 0.00027 0.00027 1.79125 A3 2.30141 0.00001 0.00000 -0.00023 -0.00023 2.30118 A4 1.90609 0.00000 0.00000 -0.00010 -0.00010 1.90598 A5 1.94108 0.00000 0.00000 -0.00012 -0.00013 1.94096 A6 1.69678 -0.00001 0.00000 0.00032 0.00032 1.69711 A7 1.71101 0.00000 0.00000 -0.00010 -0.00010 1.71090 A8 1.66864 0.00000 0.00000 0.00038 0.00038 1.66902 A9 2.14527 -0.00001 0.00000 0.00043 0.00043 2.14570 A10 1.38667 0.00000 0.00000 -0.00015 -0.00015 1.38652 A11 1.54302 0.00001 0.00000 0.00029 0.00029 1.54330 A12 2.00369 0.00000 0.00000 -0.00001 -0.00001 2.00368 A13 2.09781 0.00000 0.00000 -0.00016 -0.00016 2.09765 A14 2.10644 0.00000 0.00000 -0.00008 -0.00008 2.10636 A15 1.69737 -0.00001 0.00000 -0.00026 -0.00026 1.69711 A16 1.71095 0.00000 0.00000 -0.00005 -0.00005 1.71090 A17 1.66908 0.00000 0.00000 -0.00007 -0.00007 1.66902 A18 2.14600 -0.00001 0.00000 -0.00030 -0.00030 2.14570 A19 1.38658 0.00000 0.00000 -0.00006 -0.00006 1.38652 A20 1.54332 0.00001 0.00000 -0.00002 -0.00002 1.54331 A21 2.00360 0.00000 0.00000 0.00008 0.00008 2.00368 A22 2.09758 0.00000 0.00000 0.00007 0.00007 2.09765 A23 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A24 1.88108 0.00000 0.00000 -0.00019 -0.00019 1.88089 A25 2.30099 0.00001 0.00000 0.00018 0.00018 2.30117 A26 1.90595 0.00000 0.00000 0.00004 0.00004 1.90598 A27 1.79113 0.00000 0.00000 0.00012 0.00012 1.79125 A28 1.94093 0.00000 0.00000 0.00002 0.00002 1.94096 A29 1.88377 0.00000 0.00000 -0.00002 -0.00002 1.88375 A30 1.91814 0.00000 0.00000 0.00005 0.00005 1.91820 A31 1.96889 0.00000 0.00000 -0.00003 -0.00003 1.96886 A32 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A33 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A34 1.93014 0.00000 0.00000 0.00002 0.00002 1.93016 A35 2.14681 0.00000 0.00000 -0.00021 -0.00021 2.14660 A36 1.96888 0.00001 0.00000 -0.00002 -0.00002 1.96886 A37 1.88372 0.00000 0.00000 0.00004 0.00004 1.88375 A38 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A39 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A40 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93016 A41 1.84596 0.00000 0.00000 -0.00002 -0.00002 1.84595 A42 2.11459 0.00000 0.00000 -0.00005 -0.00005 2.11454 A43 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A44 2.09695 0.00000 0.00000 0.00004 0.00004 2.09698 A45 2.05858 0.00000 0.00000 -0.00008 -0.00008 2.05849 A46 2.11457 0.00000 0.00000 -0.00003 -0.00003 2.11454 A47 2.09690 0.00000 0.00000 0.00009 0.00009 2.09698 A48 2.02279 0.00000 0.00000 0.00004 0.00004 2.02283 A49 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A50 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A51 1.89793 0.00000 0.00000 -0.00006 -0.00006 1.89787 A52 1.89786 0.00000 0.00000 0.00001 0.00001 1.89787 A53 1.86181 0.00000 0.00000 -0.00002 -0.00002 1.86179 A54 1.81176 0.00001 0.00000 0.00037 0.00037 1.81213 A55 1.87450 0.00000 0.00000 0.00002 0.00002 1.87452 A56 1.87449 0.00000 0.00000 0.00003 0.00003 1.87452 D1 -1.10294 0.00000 0.00000 0.00004 0.00004 -1.10290 D2 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D3 1.01687 0.00000 0.00000 0.00001 0.00001 1.01688 D4 0.90762 0.00000 0.00000 0.00012 0.00012 0.90774 D5 -1.12426 0.00000 0.00000 0.00008 0.00008 -1.12418 D6 3.02743 0.00000 0.00000 0.00009 0.00009 3.02752 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 -1.80707 0.00002 0.00000 0.00052 0.00052 -1.80654 D9 1.93344 0.00000 0.00000 0.00004 0.00004 1.93347 D10 1.80595 -0.00002 0.00000 0.00058 0.00058 1.80653 D11 -0.00114 0.00000 0.00000 0.00113 0.00113 -0.00001 D12 -2.54382 -0.00001 0.00000 0.00064 0.00064 -2.54318 D13 -1.93309 0.00000 0.00000 -0.00038 -0.00038 -1.93347 D14 2.54300 0.00001 0.00000 0.00017 0.00017 2.54317 D15 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D16 -1.95645 0.00000 0.00000 0.00024 0.00024 -1.95621 D17 0.03564 0.00000 0.00000 0.00053 0.00053 0.03617 D18 2.71112 0.00001 0.00000 -0.00026 -0.00026 2.71086 D19 -2.99457 0.00000 0.00000 -0.00009 -0.00009 -2.99466 D20 -0.98937 0.00000 0.00000 -0.00008 -0.00008 -0.98945 D21 1.17337 0.00000 0.00000 -0.00004 -0.00004 1.17332 D22 -2.83811 0.00000 0.00000 -0.00006 -0.00006 -2.83816 D23 -0.83291 0.00000 0.00000 -0.00006 -0.00006 -0.83296 D24 1.32983 0.00000 0.00000 -0.00001 -0.00001 1.32982 D25 -1.20840 0.00000 0.00000 -0.00004 -0.00004 -1.20844 D26 0.79680 0.00000 0.00000 -0.00004 -0.00004 0.79676 D27 2.95954 0.00000 0.00000 0.00000 0.00000 2.95954 D28 1.52907 0.00000 0.00000 -0.00069 -0.00069 1.52838 D29 -2.74891 0.00000 0.00000 -0.00069 -0.00069 -2.74960 D30 -0.58617 0.00000 0.00000 -0.00065 -0.00065 -0.58683 D31 -1.15987 0.00000 0.00000 -0.00011 -0.00011 -1.15997 D32 1.80843 0.00000 0.00000 -0.00024 -0.00024 1.80819 D33 -1.61481 0.00000 0.00000 -0.00019 -0.00019 -1.61500 D34 1.35348 0.00000 0.00000 -0.00033 -0.00033 1.35316 D35 0.61555 0.00000 0.00000 0.00047 0.00047 0.61602 D36 -2.69934 -0.00001 0.00000 0.00034 0.00034 -2.69900 D37 -2.95407 0.00000 0.00000 -0.00021 -0.00021 -2.95427 D38 0.01423 0.00000 0.00000 -0.00034 -0.00034 0.01389 D39 1.10283 0.00000 0.00000 0.00007 0.00007 1.10290 D40 -0.90778 0.00000 0.00000 0.00004 0.00004 -0.90774 D41 3.13473 0.00000 0.00000 0.00008 0.00008 3.13482 D42 1.12412 0.00000 0.00000 0.00006 0.00006 1.12418 D43 -1.01694 0.00000 0.00000 0.00006 0.00006 -1.01688 D44 -3.02756 0.00000 0.00000 0.00004 0.00004 -3.02752 D45 -1.17328 0.00000 0.00000 -0.00004 -0.00004 -1.17332 D46 2.99471 0.00000 0.00000 -0.00005 -0.00005 2.99466 D47 0.98951 0.00000 0.00000 -0.00006 -0.00006 0.98945 D48 -1.32977 0.00000 0.00000 -0.00004 -0.00004 -1.32982 D49 2.83822 0.00000 0.00000 -0.00006 -0.00006 2.83816 D50 0.83302 0.00000 0.00000 -0.00006 -0.00006 0.83296 D51 -2.95967 0.00000 0.00000 0.00013 0.00013 -2.95954 D52 1.20833 0.00000 0.00000 0.00011 0.00011 1.20844 D53 -0.79687 0.00000 0.00000 0.00011 0.00011 -0.79676 D54 0.58709 0.00000 0.00000 -0.00026 -0.00026 0.58683 D55 -1.52810 0.00000 0.00000 -0.00027 -0.00027 -1.52837 D56 2.74989 0.00000 0.00000 -0.00027 -0.00027 2.74961 D57 -1.80796 0.00000 0.00000 -0.00022 -0.00022 -1.80818 D58 1.16024 0.00000 0.00000 -0.00026 -0.00026 1.15998 D59 -1.35291 0.00000 0.00000 -0.00024 -0.00024 -1.35315 D60 1.61530 0.00000 0.00000 -0.00029 -0.00029 1.61501 D61 2.69889 0.00001 0.00000 0.00011 0.00011 2.69900 D62 -0.61609 0.00000 0.00000 0.00007 0.00007 -0.61602 D63 -0.01356 0.00000 0.00000 -0.00032 -0.00032 -0.01388 D64 2.95464 0.00000 0.00000 -0.00036 -0.00036 2.95428 D65 -0.03615 0.00000 0.00000 -0.00003 -0.00003 -0.03617 D66 1.95638 0.00000 0.00000 -0.00017 -0.00017 1.95621 D67 -2.71039 -0.00001 0.00000 -0.00046 -0.00046 -2.71085 D68 1.72230 0.00000 0.00000 -0.00051 -0.00051 1.72179 D69 -2.53175 0.00000 0.00000 -0.00052 -0.00052 -2.53227 D70 -0.46283 0.00000 0.00000 -0.00052 -0.00052 -0.46335 D71 -0.00053 0.00000 0.00000 0.00053 0.00053 0.00000 D72 2.09835 0.00000 0.00000 0.00056 0.00056 2.09891 D73 -2.15671 0.00000 0.00000 0.00054 0.00054 -2.15617 D74 -2.09950 0.00000 0.00000 0.00058 0.00058 -2.09892 D75 -0.00062 0.00000 0.00000 0.00061 0.00061 0.00000 D76 2.02751 0.00000 0.00000 0.00059 0.00059 2.02810 D77 2.15558 0.00000 0.00000 0.00059 0.00059 2.15617 D78 -2.02873 0.00000 0.00000 0.00062 0.00062 -2.02811 D79 -0.00060 0.00000 0.00000 0.00060 0.00060 0.00000 D80 -1.20948 0.00000 0.00000 0.00020 0.00020 -1.20927 D81 0.00020 0.00000 0.00000 -0.00019 -0.00019 0.00000 D82 -2.96992 0.00000 0.00000 -0.00005 -0.00005 -2.96997 D83 2.97022 0.00000 0.00000 -0.00024 -0.00024 2.96997 D84 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D85 -2.58761 0.00000 0.00000 0.00007 0.00007 -2.58753 D86 1.56442 0.00000 0.00000 0.00008 0.00008 1.56449 D87 -0.45649 0.00000 0.00000 0.00012 0.00012 -0.45637 D88 2.08531 0.00000 0.00000 0.00035 0.00035 2.08566 D89 -1.98717 0.00000 0.00000 0.00037 0.00037 -1.98680 D90 0.05688 0.00000 0.00000 0.00035 0.00035 0.05722 D91 -2.08511 0.00000 0.00000 -0.00054 -0.00054 -2.08566 D92 1.98741 0.00000 0.00000 -0.00061 -0.00061 1.98680 D93 -0.05669 0.00000 0.00000 -0.00053 -0.00053 -0.05722 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000995 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy= 1.008713D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1453 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4008 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0734 -DE/DX = 0.0 ! ! R4 R(1,23) 1.4123 -DE/DX = 0.0 ! ! R5 R(2,5) 2.3619 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5074 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0896 -DE/DX = 0.0 ! ! R8 R(2,17) 1.3905 -DE/DX = 0.0 ! ! R9 R(3,4) 2.144 -DE/DX = 0.0 ! ! R10 R(3,6) 2.3614 -DE/DX = 0.0 ! ! R11 R(3,10) 1.5075 -DE/DX = 0.0 ! ! R12 R(3,13) 1.0896 -DE/DX = 0.0 ! ! R13 R(3,15) 1.3906 -DE/DX = 0.0 ! ! R14 R(4,6) 1.0735 -DE/DX = 0.0 ! ! R15 R(4,22) 1.4124 -DE/DX = 0.0 ! ! R16 R(7,8) 1.1101 -DE/DX = 0.0 ! ! R17 R(7,9) 1.1086 -DE/DX = 0.0 ! ! R18 R(7,10) 1.541 -DE/DX = 0.0 ! ! R19 R(9,21) 2.2715 -DE/DX = 0.0 ! ! R20 R(10,11) 1.1101 -DE/DX = 0.0 ! ! R21 R(10,12) 1.1086 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0853 -DE/DX = 0.0 ! ! R23 R(15,17) 1.4064 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0854 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0982 -DE/DX = 0.0 ! ! R26 R(19,21) 1.0976 -DE/DX = 0.0 ! ! R27 R(19,22) 1.4524 -DE/DX = 0.0 ! ! R28 R(19,23) 1.4524 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.7567 -DE/DX = 0.0 ! ! A2 A(2,1,23) 102.6158 -DE/DX = 0.0 ! ! A3 A(4,1,5) 131.8611 -DE/DX = 0.0 ! ! A4 A(4,1,23) 109.2108 -DE/DX = 0.0 ! ! A5 A(5,1,23) 111.2159 -DE/DX = 0.0 ! ! A6 A(1,2,7) 97.2184 -DE/DX = 0.0 ! ! A7 A(1,2,14) 98.0334 -DE/DX = 0.0 ! ! A8 A(1,2,17) 95.6058 -DE/DX = 0.0 ! ! A9 A(5,2,7) 122.9148 -DE/DX = 0.0 ! ! A10 A(5,2,14) 79.4504 -DE/DX = 0.0 ! ! A11 A(5,2,17) 88.4085 -DE/DX = 0.0 ! ! A12 A(7,2,14) 114.8031 -DE/DX = 0.0 ! ! A13 A(7,2,17) 120.1959 -DE/DX = 0.0 ! ! A14 A(14,2,17) 120.69 -DE/DX = 0.0 ! ! A15 A(4,3,10) 97.2521 -DE/DX = 0.0 ! ! A16 A(4,3,13) 98.0304 -DE/DX = 0.0 ! ! A17 A(4,3,15) 95.6315 -DE/DX = 0.0 ! ! A18 A(6,3,10) 122.9569 -DE/DX = 0.0 ! ! A19 A(6,3,13) 79.4451 -DE/DX = 0.0 ! ! A20 A(6,3,15) 88.4259 -DE/DX = 0.0 ! ! A21 A(10,3,13) 114.7976 -DE/DX = 0.0 ! ! A22 A(10,3,15) 120.1825 -DE/DX = 0.0 ! ! A23 A(13,3,15) 120.6856 -DE/DX = 0.0 ! ! A24 A(1,4,3) 107.7782 -DE/DX = 0.0 ! ! A25 A(1,4,6) 131.8371 -DE/DX = 0.0 ! ! A26 A(1,4,22) 109.2026 -DE/DX = 0.0 ! ! A27 A(3,4,22) 102.6243 -DE/DX = 0.0 ! ! A28 A(6,4,22) 111.2073 -DE/DX = 0.0 ! ! A29 A(2,7,8) 107.9323 -DE/DX = 0.0 ! ! A30 A(2,7,9) 109.9015 -DE/DX = 0.0 ! ! A31 A(2,7,10) 112.8092 -DE/DX = 0.0 ! ! A32 A(8,7,9) 105.7657 -DE/DX = 0.0 ! ! A33 A(8,7,10) 109.566 -DE/DX = 0.0 ! ! A34 A(9,7,10) 110.5888 -DE/DX = 0.0 ! ! A35 A(7,9,21) 123.0031 -DE/DX = 0.0 ! ! A36 A(3,10,7) 112.8086 -DE/DX = 0.0 ! ! A37 A(3,10,11) 107.929 -DE/DX = 0.0 ! ! A38 A(3,10,12) 109.9042 -DE/DX = 0.0 ! ! A39 A(7,10,11) 109.5655 -DE/DX = 0.0 ! ! A40 A(7,10,12) 110.5902 -DE/DX = 0.0 ! ! A41 A(11,10,12) 105.766 -DE/DX = 0.0 ! ! A42 A(3,15,16) 121.157 -DE/DX = 0.0 ! ! A43 A(3,15,17) 117.9427 -DE/DX = 0.0 ! ! A44 A(16,15,17) 120.1463 -DE/DX = 0.0 ! ! A45 A(2,17,15) 117.9478 -DE/DX = 0.0 ! ! A46 A(2,17,18) 121.1558 -DE/DX = 0.0 ! ! A47 A(15,17,18) 120.1433 -DE/DX = 0.0 ! ! A48 A(20,19,21) 115.8974 -DE/DX = 0.0 ! ! A49 A(20,19,22) 108.2052 -DE/DX = 0.0 ! ! A50 A(20,19,23) 108.2054 -DE/DX = 0.0 ! ! A51 A(21,19,22) 108.7435 -DE/DX = 0.0 ! ! A52 A(21,19,23) 108.7396 -DE/DX = 0.0 ! ! A53 A(22,19,23) 106.6737 -DE/DX = 0.0 ! ! A54 A(9,21,19) 103.806 -DE/DX = 0.0 ! ! A55 A(4,22,19) 107.401 -DE/DX = 0.0 ! ! A56 A(1,23,19) 107.4005 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -63.1936 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -179.6117 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 58.2624 -DE/DX = 0.0 ! ! D4 D(23,1,2,7) 52.003 -DE/DX = 0.0 ! ! D5 D(23,1,2,14) -64.4152 -DE/DX = 0.0 ! ! D6 D(23,1,2,17) 173.459 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0017 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -103.5373 -DE/DX = 0.0 ! ! D9 D(2,1,4,22) 110.7778 -DE/DX = 0.0 ! ! D10 D(5,1,4,3) 103.4735 -DE/DX = 0.0 ! ! D11 D(5,1,4,6) -0.0655 -DE/DX = 0.0 ! ! D12 D(5,1,4,22) -145.7504 -DE/DX = 0.0 ! ! D13 D(23,1,4,3) -110.7578 -DE/DX = 0.0 ! ! D14 D(23,1,4,6) 145.7032 -DE/DX = 0.0 ! ! D15 D(23,1,4,22) 0.0183 -DE/DX = 0.0 ! ! D16 D(2,1,23,19) -112.0963 -DE/DX = 0.0 ! ! D17 D(4,1,23,19) 2.0419 -DE/DX = 0.0 ! ! D18 D(5,1,23,19) 155.3356 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -171.5764 -DE/DX = 0.0 ! ! D20 D(1,2,7,9) -56.6867 -DE/DX = 0.0 ! ! D21 D(1,2,7,10) 67.2289 -DE/DX = 0.0 ! ! D22 D(5,2,7,8) -162.6116 -DE/DX = 0.0 ! ! D23 D(5,2,7,9) -47.722 -DE/DX = 0.0 ! ! D24 D(5,2,7,10) 76.1937 -DE/DX = 0.0 ! ! D25 D(14,2,7,8) -69.2363 -DE/DX = 0.0 ! ! D26 D(14,2,7,9) 45.6533 -DE/DX = 0.0 ! ! D27 D(14,2,7,10) 169.569 -DE/DX = 0.0 ! ! D28 D(17,2,7,8) 87.6094 -DE/DX = 0.0 ! ! D29 D(17,2,7,9) -157.501 -DE/DX = 0.0 ! ! D30 D(17,2,7,10) -33.5853 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -66.4555 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 103.6154 -DE/DX = 0.0 ! ! D33 D(5,2,17,15) -92.5219 -DE/DX = 0.0 ! ! D34 D(5,2,17,18) 77.5489 -DE/DX = 0.0 ! ! D35 D(7,2,17,15) 35.2683 -DE/DX = 0.0 ! ! D36 D(7,2,17,18) -154.6608 -DE/DX = 0.0 ! ! D37 D(14,2,17,15) -169.2555 -DE/DX = 0.0 ! ! D38 D(14,2,17,18) 0.8154 -DE/DX = 0.0 ! ! D39 D(10,3,4,1) 63.1877 -DE/DX = 0.0 ! ! D40 D(10,3,4,22) -52.0122 -DE/DX = 0.0 ! ! D41 D(13,3,4,1) 179.607 -DE/DX = 0.0 ! ! D42 D(13,3,4,22) 64.4071 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -58.2665 -DE/DX = 0.0 ! ! D44 D(15,3,4,22) -173.4663 -DE/DX = 0.0 ! ! D45 D(4,3,10,7) -67.2242 -DE/DX = 0.0 ! ! D46 D(4,3,10,11) 171.5843 -DE/DX = 0.0 ! ! D47 D(4,3,10,12) 56.6947 -DE/DX = 0.0 ! ! D48 D(6,3,10,7) -76.1905 -DE/DX = 0.0 ! ! D49 D(6,3,10,11) 162.618 -DE/DX = 0.0 ! ! D50 D(6,3,10,12) 47.7284 -DE/DX = 0.0 ! ! D51 D(13,3,10,7) -169.5764 -DE/DX = 0.0 ! ! D52 D(13,3,10,11) 69.2321 -DE/DX = 0.0 ! ! D53 D(13,3,10,12) -45.6575 -DE/DX = 0.0 ! ! D54 D(15,3,10,7) 33.6379 -DE/DX = 0.0 ! ! D55 D(15,3,10,11) -87.5536 -DE/DX = 0.0 ! ! D56 D(15,3,10,12) 157.5569 -DE/DX = 0.0 ! ! D57 D(4,3,15,16) -103.5886 -DE/DX = 0.0 ! ! D58 D(4,3,15,17) 66.4769 -DE/DX = 0.0 ! ! D59 D(6,3,15,16) -77.5159 -DE/DX = 0.0 ! ! D60 D(6,3,15,17) 92.5496 -DE/DX = 0.0 ! ! D61 D(10,3,15,16) 154.6352 -DE/DX = 0.0 ! ! D62 D(10,3,15,17) -35.2994 -DE/DX = 0.0 ! ! D63 D(13,3,15,16) -0.777 -DE/DX = 0.0 ! ! D64 D(13,3,15,17) 169.2885 -DE/DX = 0.0 ! ! D65 D(1,4,22,19) -2.071 -DE/DX = 0.0 ! ! D66 D(3,4,22,19) 112.0923 -DE/DX = 0.0 ! ! D67 D(6,4,22,19) -155.2937 -DE/DX = 0.0 ! ! D68 D(2,7,9,21) 98.6805 -DE/DX = 0.0 ! ! D69 D(8,7,9,21) -145.0588 -DE/DX = 0.0 ! ! D70 D(10,7,9,21) -26.5181 -DE/DX = 0.0 ! ! D71 D(2,7,10,3) -0.0305 -DE/DX = 0.0 ! ! D72 D(2,7,10,11) 120.2263 -DE/DX = 0.0 ! ! D73 D(2,7,10,12) -123.5705 -DE/DX = 0.0 ! ! D74 D(8,7,10,3) -120.2923 -DE/DX = 0.0 ! ! D75 D(8,7,10,11) -0.0354 -DE/DX = 0.0 ! ! D76 D(8,7,10,12) 116.1677 -DE/DX = 0.0 ! ! D77 D(9,7,10,3) 123.5054 -DE/DX = 0.0 ! ! D78 D(9,7,10,11) -116.2378 -DE/DX = 0.0 ! ! D79 D(9,7,10,12) -0.0346 -DE/DX = 0.0 ! ! D80 D(7,9,21,19) -69.298 -DE/DX = 0.0 ! ! D81 D(3,15,17,2) 0.0112 -DE/DX = 0.0 ! ! D82 D(3,15,17,18) -170.1641 -DE/DX = 0.0 ! ! D83 D(16,15,17,2) 170.181 -DE/DX = 0.0 ! ! D84 D(16,15,17,18) 0.0057 -DE/DX = 0.0 ! ! D85 D(20,19,21,9) -148.2589 -DE/DX = 0.0 ! ! D86 D(22,19,21,9) 89.6345 -DE/DX = 0.0 ! ! D87 D(23,19,21,9) -26.155 -DE/DX = 0.0 ! ! D88 D(20,19,22,4) 119.4793 -DE/DX = 0.0 ! ! D89 D(21,19,22,4) -113.8566 -DE/DX = 0.0 ! ! D90 D(23,19,22,4) 3.2588 -DE/DX = 0.0 ! ! D91 D(20,19,23,1) -119.4683 -DE/DX = 0.0 ! ! D92 D(21,19,23,1) 113.87 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 18:11:36 2018.