Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12148. 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 17-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -1.20743 0.04644 0. C -1.23297 -1.37614 0.02415 C -0.83568 -2.05204 -1.10689 C -0.77833 0.67121 -1.14601 H -1.69381 0.60097 0.79757 H -1.73516 -1.88696 0.84029 H -1.00578 -3.12521 -1.19648 H -0.92069 1.74296 -1.27968 C 0.27975 0.04584 -2.02119 H 0.20384 0.41164 -3.0621 H 1.26733 0.40318 -1.65672 C 0.2558 -1.49564 -1.99024 H 1.22536 -1.86812 -1.59412 H 0.18489 -1.90064 -3.01662 C -4.22093 -0.67795 -1.11414 H -5.26151 -0.67666 -1.46198 H -4.07051 -0.65798 -0.02693 O -3.54771 0.47261 -1.69628 O -3.56486 -1.85625 -1.65473 C -2.43845 -0.01969 -2.41355 H -2.05754 0.70375 -3.10594 C -2.44021 -1.40451 -2.38201 H -2.08735 -2.15188 -3.06606 Add virtual bond connecting atoms C20 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms H21 and H10 Dist= 4.31D+00. Add virtual bond connecting atoms C22 and C3 Dist= 4.06D+00. Add virtual bond connecting atoms H23 and H14 Dist= 4.32D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.423 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.374 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0864 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3762 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0903 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5104 calculate D2E/DX2 analytically ! ! R8 R(3,22) 2.1494 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5088 calculate D2E/DX2 analytically ! ! R11 R(4,20) 2.2 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1059 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1117 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.542 calculate D2E/DX2 analytically ! ! R15 R(10,21) 2.2806 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1116 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(14,23) 2.2866 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0972 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0978 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4546 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4529 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.4097 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4135 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0714 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.3852 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0728 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.3166 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.327 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.3368 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1546 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.427 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.3429 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.393 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.555 calculate D2E/DX2 analytically ! ! A9 A(2,3,22) 97.1287 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.2967 calculate D2E/DX2 analytically ! ! A11 A(7,3,22) 97.5458 calculate D2E/DX2 analytically ! ! A12 A(12,3,22) 94.6761 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.5896 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.953 calculate D2E/DX2 analytically ! ! A15 A(1,4,20) 95.8598 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.3554 calculate D2E/DX2 analytically ! ! A17 A(8,4,20) 98.0283 calculate D2E/DX2 analytically ! ! A18 A(9,4,20) 93.716 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 111.144 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.4319 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 113.0669 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.2621 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.3947 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1813 calculate D2E/DX2 analytically ! ! A25 A(9,10,21) 97.3841 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 113.0314 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.3649 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 111.2007 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.1823 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.3979 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.3064 calculate D2E/DX2 analytically ! ! A32 A(12,14,23) 97.1252 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 116.3542 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 108.1275 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 108.1344 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.5758 calculate D2E/DX2 analytically ! ! A37 A(17,15,19) 108.7458 calculate D2E/DX2 analytically ! ! A38 A(18,15,19) 106.474 calculate D2E/DX2 analytically ! ! A39 A(15,18,20) 106.9522 calculate D2E/DX2 analytically ! ! A40 A(15,19,22) 106.95 calculate D2E/DX2 analytically ! ! A41 A(4,20,18) 101.008 calculate D2E/DX2 analytically ! ! A42 A(4,20,21) 83.8001 calculate D2E/DX2 analytically ! ! A43 A(4,20,22) 107.5658 calculate D2E/DX2 analytically ! ! A44 A(18,20,21) 111.8868 calculate D2E/DX2 analytically ! ! A45 A(18,20,22) 109.6665 calculate D2E/DX2 analytically ! ! A46 A(21,20,22) 133.6482 calculate D2E/DX2 analytically ! ! A47 A(10,21,20) 104.6925 calculate D2E/DX2 analytically ! ! A48 A(3,22,19) 101.0956 calculate D2E/DX2 analytically ! ! A49 A(3,22,20) 108.2853 calculate D2E/DX2 analytically ! ! A50 A(3,22,23) 85.5763 calculate D2E/DX2 analytically ! ! A51 A(19,22,20) 109.4049 calculate D2E/DX2 analytically ! ! A52 A(19,22,23) 111.5388 calculate D2E/DX2 analytically ! ! A53 A(20,22,23) 132.9615 calculate D2E/DX2 analytically ! ! A54 A(14,23,22) 103.6801 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.4902 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -168.7963 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 168.1194 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.1868 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 168.2155 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -32.6192 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,20) 65.2854 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.1546 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 159.0107 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,20) -103.0847 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.0677 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 33.7834 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,22) -65.96 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -0.9965 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -158.1454 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,22) 102.1112 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -32.4335 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 88.0321 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -157.2619 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 169.3129 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -70.2215 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 44.4845 calculate D2E/DX2 analytically ! ! D23 D(22,3,12,9) 68.6872 calculate D2E/DX2 analytically ! ! D24 D(22,3,12,13) -170.8471 calculate D2E/DX2 analytically ! ! D25 D(22,3,12,14) -56.1412 calculate D2E/DX2 analytically ! ! D26 D(2,3,22,19) -57.7563 calculate D2E/DX2 analytically ! ! D27 D(2,3,22,20) 57.1653 calculate D2E/DX2 analytically ! ! D28 D(2,3,22,23) -168.8608 calculate D2E/DX2 analytically ! ! D29 D(7,3,22,19) 64.3094 calculate D2E/DX2 analytically ! ! D30 D(7,3,22,20) 179.231 calculate D2E/DX2 analytically ! ! D31 D(7,3,22,23) -46.7951 calculate D2E/DX2 analytically ! ! D32 D(12,3,22,19) -179.3751 calculate D2E/DX2 analytically ! ! D33 D(12,3,22,20) -64.4535 calculate D2E/DX2 analytically ! ! D34 D(12,3,22,23) 69.5204 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 155.6137 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -89.7246 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 30.8071 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -44.191 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 70.4707 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -168.9975 calculate D2E/DX2 analytically ! ! D41 D(20,4,9,10) 56.5082 calculate D2E/DX2 analytically ! ! D42 D(20,4,9,11) 171.1699 calculate D2E/DX2 analytically ! ! D43 D(20,4,9,12) -68.2983 calculate D2E/DX2 analytically ! ! D44 D(1,4,20,18) 57.0699 calculate D2E/DX2 analytically ! ! D45 D(1,4,20,21) 168.2231 calculate D2E/DX2 analytically ! ! D46 D(1,4,20,22) -57.8406 calculate D2E/DX2 analytically ! ! D47 D(8,4,20,18) -65.0097 calculate D2E/DX2 analytically ! ! D48 D(8,4,20,21) 46.1435 calculate D2E/DX2 analytically ! ! D49 D(8,4,20,22) -179.9202 calculate D2E/DX2 analytically ! ! D50 D(9,4,20,18) 178.7241 calculate D2E/DX2 analytically ! ! D51 D(9,4,20,21) -70.1227 calculate D2E/DX2 analytically ! ! D52 D(9,4,20,22) 63.8136 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,21) -32.0871 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,21) -148.0932 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,21) 94.21 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) 0.8894 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -118.5344 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 126.1526 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -124.3228 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.2533 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.9403 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 120.4199 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.9961 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -114.317 calculate D2E/DX2 analytically ! ! D65 D(9,10,21,20) -28.9014 calculate D2E/DX2 analytically ! ! D66 D(3,12,14,23) 31.2615 calculate D2E/DX2 analytically ! ! D67 D(9,12,14,23) -95.034 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,23) 147.2415 calculate D2E/DX2 analytically ! ! D69 D(12,14,23,22) 27.4866 calculate D2E/DX2 analytically ! ! D70 D(16,15,18,20) -122.9659 calculate D2E/DX2 analytically ! ! D71 D(17,15,18,20) 109.9637 calculate D2E/DX2 analytically ! ! D72 D(19,15,18,20) -6.9681 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,22) 123.3982 calculate D2E/DX2 analytically ! ! D74 D(17,15,19,22) -109.4133 calculate D2E/DX2 analytically ! ! D75 D(18,15,19,22) 7.4051 calculate D2E/DX2 analytically ! ! D76 D(15,18,20,4) -109.368 calculate D2E/DX2 analytically ! ! D77 D(15,18,20,21) 162.9486 calculate D2E/DX2 analytically ! ! D78 D(15,18,20,22) 3.962 calculate D2E/DX2 analytically ! ! D79 D(15,19,22,3) 108.9332 calculate D2E/DX2 analytically ! ! D80 D(15,19,22,20) -5.15 calculate D2E/DX2 analytically ! ! D81 D(15,19,22,23) -161.4735 calculate D2E/DX2 analytically ! ! D82 D(4,20,21,10) 44.0041 calculate D2E/DX2 analytically ! ! D83 D(18,20,21,10) 143.4053 calculate D2E/DX2 analytically ! ! D84 D(22,20,21,10) -64.4122 calculate D2E/DX2 analytically ! ! D85 D(4,20,22,3) 0.4167 calculate D2E/DX2 analytically ! ! D86 D(4,20,22,19) 109.7634 calculate D2E/DX2 analytically ! ! D87 D(4,20,22,23) -100.9283 calculate D2E/DX2 analytically ! ! D88 D(18,20,22,3) -108.5991 calculate D2E/DX2 analytically ! ! D89 D(18,20,22,19) 0.7476 calculate D2E/DX2 analytically ! ! D90 D(18,20,22,23) 150.0559 calculate D2E/DX2 analytically ! ! D91 D(21,20,22,3) 98.778 calculate D2E/DX2 analytically ! ! D92 D(21,20,22,19) -151.8753 calculate D2E/DX2 analytically ! ! D93 D(21,20,22,23) -2.567 calculate D2E/DX2 analytically ! ! D94 D(3,22,23,14) -43.4477 calculate D2E/DX2 analytically ! ! D95 D(19,22,23,14) -143.6414 calculate D2E/DX2 analytically ! ! D96 D(20,22,23,14) 67.5276 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 -1.207430 0.046440 0.000000 2 6 0 -1.232974 -1.376139 0.024150 3 6 0 -0.835677 -2.052037 -1.106891 4 6 0 -0.778333 0.671215 -1.146011 5 1 0 -1.693811 0.600971 0.797572 6 1 0 -1.735163 -1.886956 0.840293 7 1 0 -1.005782 -3.125208 -1.196481 8 1 0 -0.920688 1.742964 -1.279675 9 6 0 0.279749 0.045838 -2.021193 10 1 0 0.203838 0.411637 -3.062105 11 1 0 1.267334 0.403185 -1.656721 12 6 0 0.255796 -1.495638 -1.990238 13 1 0 1.225362 -1.868119 -1.594117 14 1 0 0.184895 -1.900642 -3.016621 15 6 0 -4.220925 -0.677950 -1.114142 16 1 0 -5.261510 -0.676660 -1.461983 17 1 0 -4.070510 -0.657982 -0.026925 18 8 0 -3.547708 0.472614 -1.696283 19 8 0 -3.564860 -1.856251 -1.654726 20 6 0 -2.438451 -0.019687 -2.413554 21 1 0 -2.057537 0.703747 -3.105941 22 6 0 -2.440208 -1.404513 -2.382010 23 1 0 -2.087353 -2.151884 -3.066061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423013 0.000000 3 C 2.401461 1.376204 0.000000 4 C 1.373976 2.401590 2.724137 0.000000 5 H 1.086367 2.172445 3.376659 2.149546 0.000000 6 H 2.173158 1.085918 2.151244 3.377154 2.488637 7 H 3.395818 2.144947 1.090256 3.803565 4.281827 8 H 2.144291 3.395038 3.799883 1.089393 2.493356 9 C 2.509367 2.914409 2.545821 1.508833 3.485477 10 H 3.391391 3.845197 3.312573 2.168745 4.305116 11 H 2.999408 3.498980 3.279189 2.125422 3.851111 12 C 2.912058 2.507683 1.510363 2.545072 3.996076 13 H 3.482129 2.983999 2.125817 3.265549 4.509784 14 H 3.850935 3.395842 2.170612 3.322866 4.933120 15 C 3.293510 3.272771 3.653501 3.697662 3.417103 16 H 4.369878 4.350513 4.648199 4.692066 4.412075 17 H 2.948587 2.927451 3.684272 3.722573 2.813087 18 O 2.921627 3.425751 3.751847 2.830491 3.110100 19 O 3.451931 2.913215 2.790501 3.796262 3.943670 20 C 2.710171 3.039003 2.899431 2.200001 3.354256 21 H 3.286579 3.847506 3.617110 2.340672 3.921769 22 C 3.049423 2.692178 2.149357 2.932263 3.832599 23 H 3.873967 3.298658 2.327017 3.656503 4.760330 6 7 8 9 10 6 H 0.000000 7 H 2.492732 0.000000 8 H 4.281817 4.869626 0.000000 9 C 3.997958 3.519698 2.207065 0.000000 10 H 4.926659 4.177680 2.492799 1.105925 0.000000 11 H 4.527120 4.222373 2.593186 1.111693 1.762441 12 C 3.482665 2.208422 3.518175 1.541973 2.188446 13 H 3.832938 2.591600 4.212401 2.177110 2.897549 14 H 4.308433 2.496033 4.185112 2.188300 2.312804 15 C 3.385340 4.041410 4.096314 4.647868 4.955834 16 H 4.381828 4.917021 4.972982 5.616073 5.797828 17 H 2.777821 4.104586 4.153950 4.837067 5.350369 18 O 3.909873 4.433454 2.947641 3.864859 3.992904 19 O 3.094164 2.892943 4.481814 4.305027 4.618129 20 C 3.816913 3.630161 2.587706 2.747153 2.754696 21 H 4.731641 4.406033 2.389068 2.659404 2.280585 22 C 3.333628 2.534531 3.664791 3.103526 3.279010 23 H 3.931135 2.369068 4.440960 3.394835 3.438199 11 12 13 14 15 11 H 0.000000 12 C 2.177148 0.000000 13 H 2.272554 1.111626 0.000000 14 H 2.885935 1.105675 1.762710 0.000000 15 C 5.619985 4.634349 5.595437 4.952338 0.000000 16 H 6.620407 5.602718 6.596707 5.794684 1.097184 17 H 5.681099 4.824229 5.653917 5.347051 1.097754 18 O 4.815705 4.292676 5.317111 4.616055 1.454616 19 O 5.334337 3.852275 4.790620 3.989661 1.452944 20 C 3.805845 3.101063 4.184699 3.283843 2.301955 21 H 3.639415 3.381360 4.435936 3.437924 3.249092 22 C 4.188041 2.725844 3.777845 2.745913 2.303549 23 H 4.446183 2.660526 3.636100 2.286630 3.245705 16 17 18 19 20 16 H 0.000000 17 H 1.864999 0.000000 18 O 2.076739 2.082865 0.000000 19 O 2.075381 2.083571 2.329299 0.000000 20 C 3.050699 2.960918 1.409712 2.284203 0.000000 21 H 3.856626 3.922589 2.064260 3.306303 1.071379 22 C 3.055481 2.960003 2.284816 1.413454 1.385186 23 H 3.850276 3.924411 3.301048 2.064532 2.257277 21 22 23 21 H 0.000000 22 C 2.261697 0.000000 23 H 2.856065 1.072845 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 -0.604304 -0.742158 1.433368 2 6 0 -0.578760 0.680421 1.457518 3 6 0 -0.976057 1.356319 0.326477 4 6 0 -1.033401 -1.366933 0.287357 5 1 0 -0.117923 -1.296689 2.230940 6 1 0 -0.076571 1.191238 2.273661 7 1 0 -0.805952 2.429490 0.236887 8 1 0 -0.891046 -2.438682 0.153693 9 6 0 -2.091483 -0.741556 -0.587825 10 1 0 -2.015572 -1.107355 -1.628737 11 1 0 -3.079068 -1.098903 -0.223353 12 6 0 -2.067530 0.799920 -0.556870 13 1 0 -3.037096 1.172401 -0.160749 14 1 0 -1.996629 1.204924 -1.583253 15 6 0 2.409191 -0.017768 0.319226 16 1 0 3.449776 -0.019058 -0.028615 17 1 0 2.258776 -0.037736 1.406443 18 8 0 1.735974 -1.168332 -0.262915 19 8 0 1.753126 1.160533 -0.221358 20 6 0 0.626717 -0.676031 -0.980186 21 1 0 0.245803 -1.399465 -1.672573 22 6 0 0.628474 0.708795 -0.948642 23 1 0 0.275619 1.456166 -1.632693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528333 1.0817122 0.9928140 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.141968950437 -1.402475277279 2.708672852415 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 -1.093697953867 1.285809438128 2.754309738524 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 -1.844480556995 2.563071505038 0.616952003459 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 -1.952844691199 -2.583128972557 0.543025917140 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 -0.222841998801 -2.450386942114 4.215865503673 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 -0.144698337162 2.251113731374 4.296596493796 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 H7 Shell 7 S 6 bf 19 - 19 -1.523028819722 4.591070808854 0.447651439214 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 H8 Shell 8 S 6 bf 20 - 20 -1.683832601157 -4.608441048963 0.290437563314 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 C9 Shell 9 SP 6 bf 21 - 24 -3.952329971087 -1.401337837534 -1.110828379291 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 H10 Shell 10 S 6 bf 25 - 25 -3.808878927474 -2.092597758265 -3.077866987725 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 H11 Shell 11 S 6 bf 26 - 26 -5.818595111890 -2.076625918411 -0.422076116186 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 C12 Shell 12 SP 6 bf 27 - 30 -3.907065542816 1.511629645707 -1.052331906847 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 H13 Shell 13 S 6 bf 31 - 31 -5.739279794501 2.215516611066 -0.303771701362 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 -3.773082118032 2.276976296791 -2.991914684297 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 4.552711216954 -0.033576208489 0.603249599269 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 6.519131885095 -0.036013832481 -0.054074628520 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 H17 Shell 17 S 6 bf 38 - 38 4.268468063031 -0.071310277649 2.657791976287 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 O18 Shell 18 SP 6 bf 39 - 42 3.280515594640 -2.207827146240 -0.496837461455 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 O19 Shell 19 SP 6 bf 43 - 46 3.312927902622 2.193089906245 -0.418306112551 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 C20 Shell 20 SP 6 bf 47 - 50 1.184323595595 -1.277513212112 -1.852283214516 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 H21 Shell 21 S 6 bf 51 - 51 0.464500540730 -2.644605392252 -3.160705022486 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 C22 Shell 22 SP 6 bf 52 - 55 1.187643681094 1.339428669794 -1.792673693380 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 H23 Shell 23 S 6 bf 56 - 56 0.520844278336 2.751755137842 -3.085342744307 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 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 382.1957134451 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) = -0.701923018983E-02 A.U. after 18 cycles NFock= 17 Conv=0.39D-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=1.20D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.93D-04 Max=1.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.67D-04 Max=2.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.33D-05 Max=4.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.75D-06 Max=8.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.98D-06 Max=3.15D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.90D-07 Max=7.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=1.11D-07 Max=1.04D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.48D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.69D-09 Max=1.29D-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 -- -1.16694 -1.08737 -1.05776 -0.96501 -0.95398 Alpha occ. eigenvalues -- -0.94776 -0.86954 -0.80217 -0.79001 -0.76443 Alpha occ. eigenvalues -- -0.65900 -0.63391 -0.62242 -0.60116 -0.58324 Alpha occ. eigenvalues -- -0.56807 -0.55426 -0.52990 -0.50520 -0.49891 Alpha occ. eigenvalues -- -0.49297 -0.48514 -0.46377 -0.46239 -0.44406 Alpha occ. eigenvalues -- -0.43032 -0.42340 -0.38944 -0.31079 -0.29916 Alpha virt. eigenvalues -- 0.01613 0.02259 0.06107 0.08313 0.08828 Alpha virt. eigenvalues -- 0.11247 0.14376 0.14856 0.16295 0.17022 Alpha virt. eigenvalues -- 0.17294 0.18410 0.18459 0.18885 0.19194 Alpha virt. eigenvalues -- 0.20293 0.20811 0.20856 0.21226 0.21768 Alpha virt. eigenvalues -- 0.22005 0.22677 0.23032 0.23541 0.24039 Alpha virt. eigenvalues -- 0.24155 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16694 -1.08737 -1.05776 -0.96501 -0.95398 1 1 C 1S 0.07766 0.31577 -0.02710 -0.33626 -0.26917 2 1PX 0.00658 -0.04324 -0.00155 -0.00194 -0.03602 3 1PY 0.01539 0.05486 0.01592 -0.06526 -0.07092 4 1PZ -0.03232 -0.10608 0.01456 0.00042 -0.00737 5 2 C 1S 0.07895 0.31624 0.02050 -0.31569 -0.29768 6 1PX 0.00651 -0.04473 0.00366 -0.00249 -0.02968 7 1PY -0.01356 -0.04922 0.01798 0.07982 0.05192 8 1PZ -0.03373 -0.10881 -0.01215 -0.00596 0.00787 9 3 C 1S 0.08014 0.34603 0.04566 -0.05834 -0.06069 10 1PX 0.01947 -0.03323 0.01655 -0.03199 -0.12969 11 1PY -0.02831 -0.10617 0.00338 0.04161 0.01893 12 1PZ -0.00143 0.01208 -0.00409 -0.13942 -0.12576 13 4 C 1S 0.07694 0.34270 -0.05149 -0.09978 -0.00024 14 1PX 0.01880 -0.02860 -0.01394 -0.03486 -0.13179 15 1PY 0.02756 0.10745 0.00062 -0.03486 -0.01209 16 1PZ -0.00008 0.01566 0.00346 -0.14094 -0.12653 17 5 H 1S 0.02539 0.09003 -0.01236 -0.14050 -0.11537 18 6 H 1S 0.02606 0.09018 0.01070 -0.13173 -0.12752 19 7 H 1S 0.02847 0.11147 0.02646 -0.00146 -0.02502 20 8 H 1S 0.02694 0.10975 -0.02741 -0.02105 0.00385 21 9 C 1S 0.05250 0.35754 -0.02202 0.12422 0.38971 22 1PX 0.01961 0.06167 -0.00859 -0.01087 -0.04888 23 1PY 0.00786 0.05392 0.01018 0.02990 0.06274 24 1PZ 0.00964 0.05458 -0.00373 -0.05609 -0.03051 25 10 H 1S 0.02157 0.13617 -0.01154 0.08329 0.17717 26 11 H 1S 0.01697 0.13783 -0.00856 0.04680 0.18236 27 12 C 1S 0.05310 0.35920 0.01267 0.14426 0.35677 28 1PX 0.01992 0.06102 0.00814 -0.00553 -0.05999 29 1PY -0.00846 -0.05697 0.01154 -0.01555 -0.07917 30 1PZ 0.00941 0.05231 0.00288 -0.05261 -0.04014 31 13 H 1S 0.01724 0.13886 0.00476 0.05536 0.16671 32 14 H 1S 0.02175 0.13674 0.00802 0.09282 0.16198 33 15 C 1S 0.32550 -0.12443 0.00531 -0.34224 0.27511 34 1PX -0.15275 0.02549 0.00038 -0.02620 0.02883 35 1PY 0.00239 0.00149 0.24781 -0.00160 0.00431 36 1PZ -0.11654 0.03771 0.00338 -0.03174 -0.00214 37 16 H 1S 0.09804 -0.04834 0.00188 -0.15759 0.13453 38 17 H 1S 0.10533 -0.03412 0.00179 -0.16979 0.11115 39 18 O 1S 0.47104 -0.15460 -0.62026 -0.05647 0.06706 40 1PX -0.06403 -0.03271 0.06125 -0.16733 0.14015 41 1PY 0.21195 -0.05364 -0.08686 -0.04337 0.04168 42 1PZ -0.02387 -0.00944 0.02840 -0.14326 0.09174 43 19 O 1S 0.46464 -0.14102 0.62592 -0.06265 0.07971 44 1PX -0.06615 -0.03456 -0.06099 -0.17075 0.14659 45 1PY -0.20915 0.05271 -0.08958 0.05285 -0.05017 46 1PZ -0.02957 -0.00882 -0.02887 -0.14292 0.09270 47 20 C 1S 0.30201 0.07849 -0.15869 0.35822 -0.23037 48 1PX 0.13702 -0.09855 -0.11797 -0.00566 -0.00066 49 1PY 0.07032 0.01997 0.11815 0.08433 -0.05990 50 1PZ 0.10014 -0.00642 -0.07569 -0.05567 0.00162 51 21 H 1S 0.07473 0.05744 -0.06782 0.15964 -0.07962 52 22 C 1S 0.30042 0.08545 0.15990 0.36476 -0.24068 53 1PX 0.13492 -0.09731 0.12153 -0.00888 0.00508 54 1PY -0.07640 -0.01447 0.11162 -0.07700 0.05236 55 1PZ 0.09468 -0.00394 0.07894 -0.06059 0.00384 56 23 H 1S 0.07493 0.05973 0.06745 0.16675 -0.08945 6 7 8 9 10 O O O O O Eigenvalues -- -0.94776 -0.86954 -0.80217 -0.79001 -0.76443 1 1 C 1S -0.23747 -0.03420 -0.15177 0.25910 -0.20427 2 1PX 0.03541 0.01931 0.01826 0.02225 -0.08305 3 1PY 0.15863 -0.00248 0.10982 -0.16687 -0.21921 4 1PZ 0.09939 -0.00354 0.01808 -0.01457 -0.21744 5 2 C 1S 0.22493 -0.03787 0.16348 -0.25559 -0.20457 6 1PX -0.03231 0.02034 -0.01173 -0.02866 -0.07540 7 1PY 0.16538 -0.00082 0.09896 -0.17065 0.22888 8 1PZ -0.09352 -0.00246 -0.00639 0.01377 -0.20977 9 3 C 1S 0.45065 -0.02425 0.08338 -0.04632 0.36354 10 1PX -0.02581 0.02871 -0.00785 -0.18827 0.01435 11 1PY 0.01582 -0.00464 -0.01545 0.00925 0.13874 12 1PZ 0.01959 -0.02841 0.12884 -0.22023 -0.02916 13 4 C 1S -0.44930 -0.01897 -0.10180 0.03634 0.36167 14 1PX 0.01133 0.02705 0.00338 0.18637 0.01536 15 1PY 0.01515 0.00290 -0.00170 -0.00063 -0.13829 16 1PZ -0.02348 -0.02569 -0.12455 0.22336 -0.03471 17 5 H 1S -0.10480 -0.01040 -0.08941 0.16555 -0.14349 18 6 H 1S 0.09965 -0.01202 0.09589 -0.16335 -0.14354 19 7 H 1S 0.21377 -0.01109 0.01736 -0.02325 0.25125 20 8 H 1S -0.21402 -0.00763 -0.03172 0.01587 0.25148 21 9 C 1S -0.22785 -0.05258 0.03405 -0.35149 -0.14624 22 1PX -0.06335 0.02933 0.00045 0.02931 0.16185 23 1PY 0.15001 -0.00941 -0.01087 0.19289 -0.15651 24 1PZ -0.05060 -0.01777 -0.03880 0.03304 0.11111 25 10 H 1S -0.10894 -0.00776 0.04461 -0.21019 -0.09082 26 11 H 1S -0.10631 -0.03914 0.00959 -0.19974 -0.09958 27 12 C 1S 0.26179 -0.05642 -0.02673 0.35641 -0.14053 28 1PX 0.06259 0.02952 -0.00740 -0.02796 0.16657 29 1PY 0.13964 0.00689 -0.01982 0.19038 0.14989 30 1PZ 0.05508 -0.01849 0.03461 -0.02807 0.11661 31 13 H 1S 0.12327 -0.04149 -0.00483 0.20251 -0.09503 32 14 H 1S 0.12236 -0.00974 -0.04102 0.21324 -0.08925 33 15 C 1S 0.03533 0.45213 0.00096 0.00059 0.04347 34 1PX 0.00336 0.09914 0.00237 0.00169 0.02651 35 1PY -0.06691 -0.00454 0.27273 0.09812 0.00845 36 1PZ 0.00163 0.08122 0.00540 0.00025 0.01639 37 16 H 1S 0.01693 0.24036 0.00056 0.00103 0.03259 38 17 H 1S 0.01669 0.23818 0.00079 -0.00092 0.01999 39 18 O 1S 0.09845 -0.36723 -0.11793 -0.04617 0.03193 40 1PX 0.06998 0.10592 -0.29301 -0.11217 0.00658 41 1PY 0.02589 0.16770 -0.05482 -0.01900 -0.03763 42 1PZ 0.03727 0.08621 -0.22746 -0.06872 0.02474 43 19 O 1S -0.08974 -0.37202 0.11154 0.04630 0.03636 44 1PX -0.03509 0.10260 0.29126 0.11444 0.02535 45 1PY 0.01726 -0.17088 -0.06879 -0.02388 0.03225 46 1PZ -0.00863 0.07806 0.22312 0.06514 0.04216 47 20 C 1S -0.10985 0.24039 0.33751 0.09828 -0.02903 48 1PX 0.04777 -0.12802 0.01585 0.01554 -0.05693 49 1PY 0.05023 0.21798 -0.23077 -0.06644 -0.08558 50 1PZ 0.00285 -0.09443 -0.04405 0.00944 0.02487 51 21 H 1S -0.08840 0.09433 0.25763 0.05393 0.02957 52 22 C 1S 0.04880 0.24107 -0.33304 -0.09589 -0.04643 53 1PX -0.05179 -0.12904 -0.01982 -0.01619 -0.06132 54 1PY 0.06550 -0.21225 -0.23541 -0.06728 0.07260 55 1PZ 0.00714 -0.10359 0.03573 -0.01620 0.03167 56 23 H 1S 0.06302 0.09482 -0.25676 -0.05197 0.01492 11 12 13 14 15 O O O O O Eigenvalues -- -0.65900 -0.63391 -0.62242 -0.60116 -0.58324 1 1 C 1S -0.05705 -0.00442 -0.03477 0.21895 -0.01219 2 1PX -0.10268 0.15214 -0.02361 0.04764 -0.07803 3 1PY 0.03310 -0.12493 0.16979 -0.12282 -0.05116 4 1PZ -0.16482 0.12530 -0.17032 0.14104 -0.03267 5 2 C 1S -0.05375 -0.00950 -0.04775 -0.21783 -0.01935 6 1PX -0.10256 0.15651 -0.03016 -0.04984 -0.07501 7 1PY -0.02236 0.11187 -0.17023 -0.11465 0.05174 8 1PZ -0.16547 0.12778 -0.18150 -0.14083 -0.03314 9 3 C 1S 0.02474 0.00760 -0.04937 0.21798 -0.01529 10 1PX -0.05934 0.08853 0.03314 0.04605 -0.05125 11 1PY -0.14315 0.18579 -0.24559 0.17571 0.00072 12 1PZ 0.05499 -0.03844 -0.07827 -0.13724 0.11741 13 4 C 1S 0.02876 0.00673 -0.05913 -0.21582 -0.01841 14 1PX -0.05372 0.08058 0.03795 -0.03980 -0.05704 15 1PY 0.13836 -0.18768 0.25489 0.16788 0.00977 16 1PZ 0.05621 -0.04067 -0.05963 0.14233 0.12147 17 5 H 1S -0.14459 0.14581 -0.15798 0.23414 -0.02585 18 6 H 1S -0.14198 0.14164 -0.16929 -0.23075 -0.03094 19 7 H 1S -0.09386 0.13324 -0.17188 0.24146 -0.01736 20 8 H 1S -0.08838 0.13293 -0.18254 -0.23839 -0.02970 21 9 C 1S 0.00339 0.01684 -0.00209 0.17422 0.00622 22 1PX 0.00302 -0.06875 0.17336 -0.17832 -0.25536 23 1PY 0.06073 -0.06896 0.13365 -0.06291 0.01627 24 1PZ 0.15967 -0.14535 0.00913 -0.07868 0.25406 25 10 H 1S -0.11959 0.10811 -0.02719 0.13628 -0.17977 26 11 H 1S 0.01911 0.03324 -0.13115 0.18389 0.21183 27 12 C 1S 0.00844 0.01718 -0.00995 -0.17371 0.00133 28 1PX -0.00123 -0.06607 0.17600 0.17822 -0.25193 29 1PY -0.06501 0.07700 -0.14247 -0.06995 -0.01985 30 1PZ 0.15638 -0.14308 0.00572 0.06708 0.25410 31 13 H 1S 0.02449 0.03135 -0.13825 -0.18505 0.20856 32 14 H 1S -0.11636 0.10936 -0.03455 -0.13237 -0.18013 33 15 C 1S -0.09721 0.00057 0.03157 -0.00140 0.12630 34 1PX -0.24909 -0.30522 -0.07929 0.00283 0.19873 35 1PY 0.00281 -0.00166 -0.00502 0.16557 -0.00606 36 1PZ -0.11527 0.33033 0.34811 -0.01289 0.28451 37 16 H 1S -0.18295 -0.25594 -0.10084 0.00347 0.14099 38 17 H 1S -0.11433 0.24299 0.24639 -0.01206 0.24398 39 18 O 1S -0.15056 -0.07466 0.10205 0.02077 -0.07497 40 1PX -0.06806 -0.24526 -0.10599 -0.13771 -0.25289 41 1PY 0.26914 0.06257 -0.18518 -0.02852 -0.08315 42 1PZ 0.04133 0.20398 0.19742 -0.12713 -0.15042 43 19 O 1S -0.14993 -0.07532 0.10141 -0.02853 -0.07379 44 1PX -0.07268 -0.24271 -0.10209 0.14608 -0.25185 45 1PY -0.26779 -0.06728 0.17705 -0.05066 0.09298 46 1PZ 0.03014 0.20665 0.20273 0.11723 -0.14309 47 20 C 1S -0.06368 -0.01799 0.02599 -0.04412 0.04576 48 1PX 0.11420 -0.00883 -0.16667 0.12239 0.17602 49 1PY 0.25637 0.00772 -0.09459 0.03187 -0.15448 50 1PZ 0.20556 0.19503 0.05599 0.06595 0.03654 51 21 H 1S -0.26014 -0.07843 0.06986 -0.10543 0.02207 52 22 C 1S -0.06326 -0.01841 0.02856 0.03855 0.04590 53 1PX 0.11153 -0.01029 -0.16491 -0.11954 0.17721 54 1PY -0.26464 -0.01613 0.09286 0.03020 0.15261 55 1PZ 0.19624 0.19615 0.06110 -0.05694 0.04002 56 23 H 1S -0.26008 -0.08150 0.06701 0.09515 0.02616 16 17 18 19 20 O O O O O Eigenvalues -- -0.56807 -0.55426 -0.52990 -0.50520 -0.49891 1 1 C 1S -0.09890 0.00363 -0.00254 0.02864 -0.03643 2 1PX -0.06858 0.04732 -0.00637 -0.16375 0.09629 3 1PY 0.06147 0.05205 -0.29001 0.03310 -0.13876 4 1PZ -0.09619 -0.07340 -0.25307 -0.25508 0.13185 5 2 C 1S 0.09971 0.00519 0.00076 -0.02426 -0.04095 6 1PX 0.07167 0.04532 0.00900 0.14645 0.12344 7 1PY 0.04465 -0.05053 0.29982 0.01353 0.13240 8 1PZ 0.10065 -0.07387 -0.24056 0.24376 0.17078 9 3 C 1S -0.12269 0.01237 -0.02008 -0.07549 0.01120 10 1PX 0.05858 0.08590 0.27125 0.11367 -0.02937 11 1PY -0.06396 -0.04030 -0.04186 0.41170 0.03027 12 1PZ -0.00640 -0.05109 0.30001 -0.08612 -0.10669 13 4 C 1S 0.12237 0.01391 -0.01815 0.07465 0.02115 14 1PX -0.06251 0.09025 0.26908 -0.09760 -0.04801 15 1PY -0.05771 0.03586 0.01898 0.41413 0.03056 16 1PZ -0.00649 -0.05225 0.30382 0.11433 -0.09047 17 5 H 1S -0.14285 -0.04081 -0.03389 -0.18985 0.13876 18 6 H 1S 0.14139 -0.03933 -0.02844 0.17688 0.16352 19 7 H 1S -0.09574 -0.00850 -0.03059 0.28456 0.02651 20 8 H 1S 0.09322 -0.00422 -0.02767 -0.28696 -0.01302 21 9 C 1S -0.03386 0.01605 -0.00974 0.03291 0.05130 22 1PX 0.03444 0.19685 -0.20894 0.07074 0.12741 23 1PY 0.00302 0.05076 0.25651 0.00772 0.13242 24 1PZ 0.11240 -0.24288 -0.20574 0.20821 0.13636 25 10 H 1S -0.10177 0.16252 0.06541 -0.12611 -0.10650 26 11 H 1S -0.01369 -0.18523 0.02186 0.01822 -0.05492 27 12 C 1S 0.03402 0.01951 -0.00952 -0.03696 0.04689 28 1PX -0.02542 0.18895 -0.21669 -0.07740 0.11535 29 1PY 0.00906 -0.04559 -0.24161 0.02088 -0.13901 30 1PZ -0.11192 -0.24557 -0.21745 -0.22238 0.09596 31 13 H 1S 0.00711 -0.18124 0.01831 -0.02193 -0.05855 32 14 H 1S 0.10239 0.16271 0.06931 0.13717 -0.08576 33 15 C 1S 0.00097 0.09112 -0.02170 0.00433 -0.06081 34 1PX 0.00495 0.25984 0.06281 -0.03125 0.33456 35 1PY 0.32606 -0.00581 0.00512 -0.07659 -0.01217 36 1PZ 0.01080 -0.06239 -0.03947 -0.01097 0.06803 37 16 H 1S 0.00119 0.24356 0.04355 -0.01827 0.20223 38 17 H 1S 0.00371 -0.01772 -0.04980 -0.00183 -0.00966 39 18 O 1S 0.07551 -0.14261 0.04646 -0.05182 0.10056 40 1PX -0.27146 -0.21529 0.05403 0.02686 -0.01307 41 1PY -0.11343 0.09126 -0.07561 0.14271 -0.23993 42 1PZ -0.17504 -0.24204 0.04556 -0.01537 0.01451 43 19 O 1S -0.07760 -0.13849 0.04150 0.03254 0.11151 44 1PX 0.26375 -0.22730 0.05677 -0.02039 -0.00989 45 1PY -0.11933 -0.07380 0.06426 0.09438 0.26921 46 1PZ 0.16711 -0.24422 0.05386 0.01896 0.02417 47 20 C 1S -0.17873 -0.06368 0.01861 0.05800 0.05481 48 1PX 0.20355 0.18453 -0.06544 -0.00282 -0.03849 49 1PY 0.10698 -0.15698 0.06817 -0.04367 0.32227 50 1PZ 0.21923 0.19958 0.00972 -0.03369 0.18027 51 21 H 1S -0.30173 -0.08373 -0.01541 0.05417 -0.21230 52 22 C 1S 0.17802 -0.06625 0.02385 -0.06709 0.04389 53 1PX -0.19723 0.18810 -0.06876 0.00744 -0.04384 54 1PY 0.12011 0.14542 -0.06619 0.00957 -0.33188 55 1PZ -0.21330 0.21279 0.00676 0.00389 0.17150 56 23 H 1S 0.30023 -0.09134 -0.01141 -0.01885 -0.22043 21 22 23 24 25 O O O O O Eigenvalues -- -0.49297 -0.48514 -0.46377 -0.46239 -0.44406 1 1 C 1S 0.03761 -0.01513 -0.03025 0.01893 0.03264 2 1PX -0.06085 0.03460 0.03098 -0.23482 0.01710 3 1PY 0.26602 -0.00206 0.04087 -0.13523 -0.00258 4 1PZ -0.13890 0.01522 0.07375 0.05927 0.01227 5 2 C 1S 0.03605 0.01602 0.01309 0.03224 -0.03388 6 1PX -0.06350 -0.04189 0.11516 -0.20206 -0.00207 7 1PY -0.25867 0.01282 -0.05580 0.13746 -0.01788 8 1PZ -0.13883 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0.18109 0.09314 0.11265 -0.01244 0.26709 16 1PZ 0.22563 0.06465 0.01800 -0.06395 0.06936 17 5 H 1S -0.19281 -0.00060 -0.00309 -0.06881 0.24901 18 6 H 1S -0.18998 -0.00757 -0.00381 0.07705 0.22341 19 7 H 1S -0.05099 0.05367 0.07675 -0.10729 0.39595 20 8 H 1S -0.04285 0.06808 0.05689 0.11265 0.36438 21 9 C 1S -0.06628 -0.03384 -0.14098 0.06409 -0.18049 22 1PX 0.00513 0.09395 -0.00763 0.21263 0.11656 23 1PY 0.03388 0.03157 0.05421 -0.00946 0.06792 24 1PZ -0.14285 -0.15234 0.06201 -0.31497 0.01315 25 10 H 1S -0.05957 -0.11763 0.13068 -0.35648 0.13405 26 11 H 1S 0.10807 0.16089 0.08060 0.23776 0.21323 27 12 C 1S -0.06663 -0.13107 -0.04626 -0.07201 -0.16213 28 1PX -0.00166 -0.01278 0.09719 -0.20302 0.09426 29 1PY -0.03049 -0.05092 -0.03418 -0.02007 -0.06865 30 1PZ -0.13996 0.06150 -0.15959 0.31614 0.02564 31 13 H 1S 0.10454 0.06884 0.17776 -0.22723 0.17754 32 14 H 1S -0.05372 0.12548 -0.11646 0.35910 0.13641 33 15 C 1S -0.03633 0.04746 0.05216 0.00221 -0.01278 34 1PX 0.00889 -0.00919 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22 C 1S -0.00029 53 1PX -0.00644 54 1PY -0.00538 55 1PZ 0.00611 56 23 H 1S 0.00569 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10334 2 1PX 0.01009 1.04817 3 1PY -0.03530 -0.00937 0.99898 4 1PZ 0.06273 0.01609 -0.03224 1.01775 5 2 C 1S 0.27816 -0.02544 0.48271 0.02193 1.10374 6 1PX -0.04161 0.42443 -0.03932 -0.17321 0.00996 7 1PY -0.48195 0.00618 -0.65555 -0.03315 0.03342 8 1PZ 0.00514 -0.16943 0.01131 0.18119 0.06412 9 3 C 1S 0.00148 0.00654 -0.00228 0.00098 0.30093 10 1PX 0.00391 -0.01319 0.00483 0.00079 0.11404 11 1PY 0.00701 0.00113 0.00804 0.01756 -0.24698 12 1PZ -0.00392 0.01856 -0.02704 0.00835 0.41662 13 4 C 1S 0.30262 -0.11655 -0.21433 -0.44686 0.00147 14 1PX 0.12610 0.53555 -0.04293 -0.42775 0.00396 15 1PY 0.22996 0.03784 -0.02416 -0.35660 -0.00698 16 1PZ 0.42257 -0.52943 -0.33443 -0.23120 -0.00445 17 5 H 1S 0.57274 0.36313 -0.40586 0.58176 -0.01731 18 6 H 1S -0.01731 0.00987 -0.02060 -0.00551 0.57320 19 7 H 1S 0.04643 -0.00727 0.06787 0.00308 -0.01630 20 8 H 1S -0.01646 -0.00406 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0.143603 7 H 0.132707 8 H 0.132947 9 C -0.262070 10 H 0.128960 11 H 0.142383 12 C -0.264734 13 H 0.142675 14 H 0.129126 15 C 0.213065 16 H 0.127540 17 H 0.126330 18 O -0.420812 19 O -0.425367 20 C -0.000145 21 H 0.179465 22 C 0.001716 23 H 0.178640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025309 2 C -0.034433 3 C 0.036448 4 C 0.026522 9 C 0.009273 12 C 0.007066 15 C 0.466935 18 O -0.420812 19 O -0.425367 20 C 0.179320 22 C 0.180356 APT charges: 1 1 C -0.168248 2 C -0.178036 3 C -0.096259 4 C -0.106425 5 H 0.142939 6 H 0.143603 7 H 0.132707 8 H 0.132947 9 C -0.262070 10 H 0.128960 11 H 0.142383 12 C -0.264734 13 H 0.142675 14 H 0.129126 15 C 0.213065 16 H 0.127540 17 H 0.126330 18 O -0.420812 19 O -0.425367 20 C -0.000145 21 H 0.179465 22 C 0.001716 23 H 0.178640 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025309 2 C -0.034433 3 C 0.036448 4 C 0.026522 9 C 0.009273 12 C 0.007066 15 C 0.466935 18 O -0.420812 19 O -0.425367 20 C 0.179320 22 C 0.180356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1361 Y= 0.0183 Z= -0.8364 Tot= 1.4108 N-N= 3.821957134451D+02 E-N=-6.881426792067D+02 KE=-3.753779165403D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166945 -1.025465 2 O -1.087368 -1.118480 3 O -1.057759 -0.868590 4 O -0.965015 -0.965157 5 O -0.953978 -0.973611 6 O -0.947762 -0.985696 7 O -0.869540 -0.802909 8 O -0.802173 -0.743038 9 O -0.790007 -0.812912 10 O -0.764435 -0.794345 11 O -0.659005 -0.634750 12 O -0.633910 -0.605007 13 O -0.622419 -0.605620 14 O -0.601163 -0.640235 15 O -0.583244 -0.551358 16 O -0.568073 -0.543034 17 O -0.554258 -0.509466 18 O -0.529904 -0.500076 19 O -0.505198 -0.529483 20 O -0.498910 -0.481762 21 O -0.492967 -0.496226 22 O -0.485140 -0.339102 23 O -0.463772 -0.423969 24 O -0.462388 -0.465253 25 O -0.444058 -0.401054 26 O -0.430317 -0.450129 27 O -0.423400 -0.445952 28 O -0.389440 -0.386750 29 O -0.310792 -0.370391 30 O -0.299158 -0.299077 31 V 0.016128 -0.299798 32 V 0.022595 -0.284282 33 V 0.061072 -0.190181 34 V 0.083133 -0.150828 35 V 0.088279 -0.258265 36 V 0.112465 -0.134164 37 V 0.143757 -0.214590 38 V 0.148561 -0.228185 39 V 0.162950 -0.129942 40 V 0.170225 -0.186835 41 V 0.172938 -0.221204 42 V 0.184098 -0.199267 43 V 0.184588 -0.270640 44 V 0.188852 -0.270918 45 V 0.191943 -0.245575 46 V 0.202929 -0.223276 47 V 0.208112 -0.246495 48 V 0.208556 -0.248478 49 V 0.212255 -0.253527 50 V 0.217676 -0.270429 51 V 0.220050 -0.264302 52 V 0.226768 -0.262712 53 V 0.230319 -0.258763 54 V 0.235409 -0.242561 55 V 0.240393 -0.244159 56 V 0.241553 -0.216441 Total kinetic energy from orbitals=-3.753779165403D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.201 0.181 82.555 4.633 0.712 66.648 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 -0.000017778 -0.000073054 0.000066284 2 6 -0.000034346 0.000054888 -0.000005295 3 6 0.010136610 -0.004104798 0.007985242 4 6 0.009229911 0.003876261 0.006940236 5 1 0.000007434 0.000014903 -0.000010275 6 1 0.000011219 -0.000013923 -0.000000449 7 1 -0.000000707 0.000003459 0.000008820 8 1 -0.000014292 -0.000013567 -0.000001597 9 6 -0.000022437 0.000020117 -0.000010009 10 1 0.000000116 -0.000006435 0.000018618 11 1 0.000006861 -0.000003023 0.000013267 12 6 -0.000037208 -0.000021895 0.000025138 13 1 0.000006586 -0.000004237 -0.000001335 14 1 0.000016187 0.000003750 -0.000001470 15 6 -0.000000717 0.000078112 -0.000031269 16 1 0.000004806 0.000002468 0.000001004 17 1 0.000012979 -0.000006457 0.000004223 18 8 -0.000031278 -0.000043403 0.000032856 19 8 0.000094606 -0.000000851 -0.000035191 20 6 -0.009176228 -0.003746744 -0.007021999 21 1 -0.000006664 -0.000034814 0.000005826 22 6 -0.010209093 0.004002833 -0.007969567 23 1 0.000023431 0.000016409 -0.000013057 ------------------------------------------------------------------- Cartesian Forces: Max 0.010209093 RMS 0.003100031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011187284 RMS 0.001252533 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 --- -0.05042 0.00085 0.00241 0.00373 0.00480 Eigenvalues --- 0.00602 0.00971 0.01053 0.01205 0.01503 Eigenvalues --- 0.01644 0.01728 0.01998 0.02073 0.02253 Eigenvalues --- 0.02504 0.02566 0.02880 0.03062 0.03095 Eigenvalues --- 0.03214 0.03481 0.04035 0.04324 0.05135 Eigenvalues --- 0.05275 0.05404 0.05663 0.05706 0.06002 Eigenvalues --- 0.07031 0.07613 0.08510 0.08889 0.09161 Eigenvalues --- 0.10244 0.10366 0.10480 0.12128 0.18630 Eigenvalues --- 0.22415 0.22590 0.22821 0.23483 0.23897 Eigenvalues --- 0.25121 0.25243 0.25569 0.26406 0.26590 Eigenvalues --- 0.26756 0.27589 0.28132 0.29849 0.30040 Eigenvalues --- 0.30546 0.32291 0.33235 0.35858 0.42033 Eigenvalues --- 0.51801 0.52674 0.59181 Eigenvectors required to have negative eigenvalues: R8 R11 D90 D92 R1 1 0.56182 0.53903 0.15284 -0.15049 0.12375 D12 D81 D87 D6 R26 1 -0.11972 -0.11905 0.11708 0.11561 -0.11486 RFO step: Lambda0=3.696017230D-03 Lambda=-1.52611949D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01600101 RMS(Int)= 0.00078795 Iteration 2 RMS(Cart)= 0.00058002 RMS(Int)= 0.00048396 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00048396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68911 0.00094 0.00000 -0.03018 -0.02992 2.65918 R2 2.59644 0.00055 0.00000 0.02539 0.02553 2.62197 R3 2.05294 0.00000 0.00000 -0.00029 -0.00029 2.05265 R4 2.60065 0.00044 0.00000 0.02537 0.02547 2.62612 R5 2.05209 0.00000 0.00000 -0.00025 -0.00025 2.05184 R6 2.06029 0.00000 0.00000 -0.00076 -0.00076 2.05952 R7 2.85417 -0.00054 0.00000 0.00152 0.00103 2.85521 R8 4.06170 0.01119 0.00000 -0.07379 -0.07414 3.98755 R9 2.05865 -0.00001 0.00000 -0.00080 -0.00080 2.05785 R10 2.85128 -0.00040 0.00000 0.00186 0.00134 2.85262 R11 4.15740 0.01039 0.00000 -0.09676 -0.09726 4.06014 R12 2.08989 0.00065 0.00000 -0.00007 -0.00017 2.08973 R13 2.10079 0.00001 0.00000 -0.00100 -0.00100 2.09980 R14 2.91391 0.00017 0.00000 0.00105 0.00145 2.91535 R15 4.30968 0.00141 0.00000 0.07020 0.07082 4.38050 R16 2.10067 0.00001 0.00000 -0.00106 -0.00106 2.09961 R17 2.08942 0.00071 0.00000 0.00002 -0.00004 2.08938 R18 4.32110 0.00159 0.00000 0.07399 0.07458 4.39568 R19 2.07338 0.00000 0.00000 0.00005 0.00005 2.07342 R20 2.07445 0.00001 0.00000 0.00019 0.00019 2.07464 R21 2.74883 -0.00028 0.00000 -0.00174 -0.00196 2.74686 R22 2.74567 -0.00019 0.00000 -0.00147 -0.00169 2.74397 R23 2.66397 0.00009 0.00000 0.00025 0.00034 2.66431 R24 2.67104 0.00000 0.00000 -0.00003 0.00005 2.67109 R25 2.02461 0.00024 0.00000 0.00236 0.00253 2.02714 R26 2.61762 -0.00081 0.00000 0.02754 0.02715 2.64477 R27 2.02738 0.00030 0.00000 0.00238 0.00249 2.02987 A1 2.06501 0.00010 0.00000 -0.00490 -0.00512 2.05990 A2 2.08265 0.00001 0.00000 0.01434 0.01444 2.09709 A3 2.11773 -0.00008 0.00000 -0.00810 -0.00801 2.10971 A4 2.06219 0.00004 0.00000 -0.00434 -0.00460 2.05759 A5 2.08439 0.00002 0.00000 0.01418 0.01430 2.09869 A6 2.11783 -0.00003 0.00000 -0.00811 -0.00801 2.10982 A7 2.10125 0.00017 0.00000 -0.00756 -0.00787 2.09338 A8 2.10408 -0.00014 0.00000 -0.01333 -0.01397 2.09011 A9 1.69522 0.00114 0.00000 0.02083 0.02125 1.71647 A10 2.01231 0.00010 0.00000 0.00239 0.00199 2.01430 A11 1.70250 -0.00026 0.00000 0.01049 0.01041 1.71291 A12 1.65241 -0.00130 0.00000 0.01674 0.01666 1.66907 A13 2.10468 0.00020 0.00000 -0.00709 -0.00743 2.09726 A14 2.11103 -0.00024 0.00000 -0.01393 -0.01472 2.09630 A15 1.67307 0.00124 0.00000 0.02675 0.02724 1.70031 A16 2.01333 0.00012 0.00000 0.00311 0.00272 2.01605 A17 1.71092 -0.00042 0.00000 0.00339 0.00329 1.71421 A18 1.63565 -0.00115 0.00000 0.02050 0.02041 1.65607 A19 1.93983 -0.00008 0.00000 -0.00155 -0.00191 1.93791 A20 1.87504 -0.00026 0.00000 0.00459 0.00455 1.87959 A21 1.97339 0.00033 0.00000 -0.00555 -0.00570 1.96769 A22 1.83717 0.00025 0.00000 0.00205 0.00216 1.83933 A23 1.92675 -0.00005 0.00000 0.00006 0.00038 1.92713 A24 1.90557 -0.00021 0.00000 0.00116 0.00127 1.90684 A25 1.69967 0.00189 0.00000 0.00028 0.00017 1.69984 A26 1.97277 0.00040 0.00000 -0.00575 -0.00595 1.96682 A27 1.87387 -0.00038 0.00000 0.00498 0.00499 1.87886 A28 1.94082 -0.00003 0.00000 -0.00178 -0.00213 1.93869 A29 1.90559 -0.00016 0.00000 0.00133 0.00142 1.90701 A30 1.92681 -0.00017 0.00000 0.00006 0.00043 1.92724 A31 1.83794 0.00031 0.00000 0.00194 0.00202 1.83996 A32 1.69516 0.00195 0.00000 -0.00051 -0.00060 1.69456 A33 2.03076 0.00000 0.00000 -0.00008 -0.00008 2.03068 A34 1.88718 0.00014 0.00000 -0.00127 -0.00125 1.88593 A35 1.88730 0.00014 0.00000 -0.00112 -0.00111 1.88619 A36 1.89500 -0.00004 0.00000 0.00111 0.00124 1.89624 A37 1.89797 -0.00005 0.00000 0.00076 0.00090 1.89887 A38 1.85832 -0.00021 0.00000 0.00065 0.00033 1.85865 A39 1.86667 0.00011 0.00000 0.00353 0.00362 1.87029 A40 1.86663 0.00011 0.00000 0.00355 0.00360 1.87023 A41 1.76292 0.00054 0.00000 0.01757 0.01732 1.78024 A42 1.46259 -0.00035 0.00000 0.06204 0.06317 1.52576 A43 1.87738 -0.00048 0.00000 0.00004 0.00004 1.87742 A44 1.95279 -0.00001 0.00000 -0.00266 -0.00455 1.94824 A45 1.91404 0.00001 0.00000 -0.00580 -0.00596 1.90809 A46 2.33260 0.00020 0.00000 -0.02734 -0.02933 2.30327 A47 1.82723 0.00012 0.00000 -0.04293 -0.04388 1.78335 A48 1.76445 0.00054 0.00000 0.01745 0.01723 1.78168 A49 1.88993 -0.00057 0.00000 -0.00056 -0.00066 1.88927 A50 1.49359 -0.00036 0.00000 0.05591 0.05690 1.55049 A51 1.90948 0.00002 0.00000 -0.00577 -0.00582 1.90366 A52 1.94672 -0.00002 0.00000 -0.00286 -0.00446 1.94225 A53 2.32062 0.00028 0.00000 -0.02767 -0.02927 2.29135 A54 1.80956 0.00010 0.00000 -0.03936 -0.04027 1.76929 D1 -0.00856 0.00002 0.00000 0.00212 0.00214 -0.00641 D2 -2.94605 -0.00013 0.00000 -0.00615 -0.00618 -2.95223 D3 2.93424 0.00019 0.00000 0.00856 0.00859 2.94282 D4 -0.00326 0.00004 0.00000 0.00029 0.00027 -0.00299 D5 2.93591 0.00027 0.00000 0.00791 0.00770 2.94361 D6 -0.56931 0.00056 0.00000 -0.04944 -0.04922 -0.61853 D7 1.13944 -0.00007 0.00000 -0.01126 -0.01146 1.12798 D8 -0.00270 0.00008 0.00000 -0.00133 -0.00147 -0.00417 D9 2.77526 0.00038 0.00000 -0.05869 -0.05839 2.71687 D10 -1.79917 -0.00025 0.00000 -0.02050 -0.02064 -1.81980 D11 -2.95079 -0.00020 0.00000 -0.00841 -0.00823 -2.95902 D12 0.58963 -0.00060 0.00000 0.04491 0.04472 0.63435 D13 -1.15122 0.00026 0.00000 0.01522 0.01537 -1.13585 D14 -0.01739 -0.00004 0.00000 0.00277 0.00288 -0.01451 D15 -2.76016 -0.00044 0.00000 0.05609 0.05583 -2.70433 D16 1.78218 0.00041 0.00000 0.02639 0.02648 1.80866 D17 -0.56607 0.00051 0.00000 -0.04198 -0.04177 -0.60785 D18 1.53645 0.00031 0.00000 -0.04048 -0.04029 1.49616 D19 -2.74474 0.00045 0.00000 -0.03625 -0.03615 -2.78089 D20 2.95507 0.00011 0.00000 0.01071 0.01083 2.96589 D21 -1.22560 -0.00010 0.00000 0.01221 0.01231 -1.21329 D22 0.77640 0.00004 0.00000 0.01644 0.01645 0.79285 D23 1.19882 0.00103 0.00000 -0.00975 -0.00957 1.18925 D24 -2.98185 0.00083 0.00000 -0.00825 -0.00809 -2.98994 D25 -0.97985 0.00097 0.00000 -0.00402 -0.00395 -0.98380 D26 -1.00804 -0.00048 0.00000 -0.00545 -0.00545 -1.01349 D27 0.99772 -0.00043 0.00000 -0.00416 -0.00430 0.99342 D28 -2.94718 -0.00039 0.00000 -0.01250 -0.01281 -2.95999 D29 1.12241 -0.00009 0.00000 -0.00597 -0.00580 1.11661 D30 3.12817 -0.00004 0.00000 -0.00467 -0.00465 3.12352 D31 -0.81673 0.00000 0.00000 -0.01301 -0.01316 -0.82989 D32 -3.13069 -0.00028 0.00000 0.00127 0.00132 -3.12937 D33 -1.12493 -0.00022 0.00000 0.00257 0.00247 -1.12246 D34 1.21336 -0.00018 0.00000 -0.00578 -0.00604 1.20732 D35 2.71597 -0.00031 0.00000 0.04148 0.04129 2.75726 D36 -1.56599 -0.00020 0.00000 0.04572 0.04546 -1.52053 D37 0.53769 -0.00043 0.00000 0.04687 0.04662 0.58430 D38 -0.77128 -0.00001 0.00000 -0.01484 -0.01490 -0.78617 D39 1.22995 0.00010 0.00000 -0.01059 -0.01072 1.21922 D40 -2.94956 -0.00013 0.00000 -0.00944 -0.00957 -2.95913 D41 0.98625 -0.00102 0.00000 -0.00043 -0.00055 0.98571 D42 2.98748 -0.00091 0.00000 0.00382 0.00363 2.99111 D43 -1.19203 -0.00115 0.00000 0.00497 0.00478 -1.18725 D44 0.99606 0.00052 0.00000 0.00850 0.00834 1.00440 D45 2.93605 0.00043 0.00000 0.01540 0.01555 2.95160 D46 -1.00951 0.00045 0.00000 0.00719 0.00727 -1.00224 D47 -1.13463 0.00011 0.00000 0.00892 0.00871 -1.12593 D48 0.80536 0.00002 0.00000 0.01582 0.01592 0.82128 D49 -3.14020 0.00004 0.00000 0.00762 0.00763 -3.13257 D50 3.11932 0.00027 0.00000 0.00138 0.00139 3.12072 D51 -1.22387 0.00018 0.00000 0.00828 0.00861 -1.21527 D52 1.11376 0.00020 0.00000 0.00008 0.00032 1.11408 D53 -0.56003 -0.00099 0.00000 0.00332 0.00253 -0.55749 D54 -2.58471 -0.00079 0.00000 -0.00248 -0.00312 -2.58783 D55 1.64427 -0.00066 0.00000 -0.00504 -0.00602 1.63825 D56 0.01552 -0.00007 0.00000 -0.00220 -0.00222 0.01330 D57 -2.06882 0.00026 0.00000 -0.00572 -0.00566 -2.07448 D58 2.20178 0.00007 0.00000 -0.00885 -0.00916 2.19262 D59 -2.16984 -0.00017 0.00000 0.00400 0.00429 -2.16556 D60 2.02900 0.00015 0.00000 0.00048 0.00084 2.02985 D61 0.01641 -0.00004 0.00000 -0.00265 -0.00266 0.01376 D62 2.10172 -0.00033 0.00000 0.00082 0.00074 2.10246 D63 0.01738 0.00000 0.00000 -0.00269 -0.00271 0.01468 D64 -1.99521 -0.00019 0.00000 -0.00583 -0.00621 -2.00141 D65 -0.50443 -0.00057 0.00000 0.05641 0.05650 -0.44793 D66 0.54562 0.00117 0.00000 0.00330 0.00391 0.54953 D67 -1.65866 0.00079 0.00000 0.01209 0.01293 -1.64573 D68 2.56985 0.00089 0.00000 0.00940 0.00989 2.57973 D69 0.47973 0.00056 0.00000 -0.05352 -0.05356 0.42617 D70 -2.14616 0.00008 0.00000 -0.02452 -0.02452 -2.17068 D71 1.91923 0.00001 0.00000 -0.02432 -0.02441 1.89482 D72 -0.12162 0.00019 0.00000 -0.02611 -0.02625 -0.14787 D73 2.15371 -0.00009 0.00000 0.02328 0.02326 2.17697 D74 -1.90962 -0.00002 0.00000 0.02294 0.02301 -1.88661 D75 0.12924 -0.00021 0.00000 0.02497 0.02509 0.15433 D76 -1.90883 0.00018 0.00000 0.01137 0.01163 -1.89720 D77 2.84399 0.00035 0.00000 -0.06285 -0.06356 2.78043 D78 0.06915 -0.00009 0.00000 0.01761 0.01765 0.08680 D79 1.90124 -0.00025 0.00000 -0.00881 -0.00911 1.89213 D80 -0.08988 0.00014 0.00000 -0.01428 -0.01433 -0.10421 D81 -2.81825 -0.00043 0.00000 0.05857 0.05912 -2.75912 D82 0.76802 -0.00075 0.00000 -0.02927 -0.02870 0.73932 D83 2.50290 -0.00030 0.00000 0.01394 0.01472 2.51762 D84 -1.12420 0.00021 0.00000 -0.08390 -0.08180 -1.20601 D85 0.00727 0.00001 0.00000 -0.00171 -0.00174 0.00553 D86 1.91573 0.00037 0.00000 0.01554 0.01516 1.93090 D87 -1.76153 0.00097 0.00000 -0.06846 -0.06783 -1.82936 D88 -1.89541 -0.00038 0.00000 -0.01939 -0.01905 -1.91446 D89 0.01305 -0.00003 0.00000 -0.00214 -0.00214 0.01091 D90 2.61897 0.00058 0.00000 -0.08614 -0.08514 2.53383 D91 1.72400 -0.00089 0.00000 0.07612 0.07540 1.79940 D92 -2.65072 -0.00053 0.00000 0.09337 0.09231 -2.55841 D93 -0.04480 0.00007 0.00000 0.00936 0.00931 -0.03549 D94 -0.75831 0.00081 0.00000 0.02793 0.02741 -0.73090 D95 -2.50702 0.00036 0.00000 -0.01250 -0.01319 -2.52020 D96 1.17858 -0.00026 0.00000 0.07366 0.07169 1.25027 Item Value Threshold Converged? Maximum Force 0.011187 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.072727 0.001800 NO RMS Displacement 0.016207 0.001200 NO Predicted change in Energy= 1.164128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204518 0.036167 0.009760 2 6 0 -1.226779 -1.370618 0.034516 3 6 0 -0.852625 -2.047125 -1.120286 4 6 0 -0.803394 0.661267 -1.162192 5 1 0 -1.660188 0.603363 0.816305 6 1 0 -1.696678 -1.895724 0.860583 7 1 0 -1.017956 -3.121477 -1.199085 8 1 0 -0.946180 1.733606 -1.286911 9 6 0 0.277679 0.045557 -2.017115 10 1 0 0.216061 0.410952 -3.059019 11 1 0 1.256747 0.406731 -1.635449 12 6 0 0.256958 -1.496719 -1.985577 13 1 0 1.220223 -1.867928 -1.574732 14 1 0 0.199219 -1.902869 -3.012310 15 6 0 -4.217286 -0.674457 -1.118743 16 1 0 -5.259746 -0.672384 -1.460997 17 1 0 -4.061091 -0.654455 -0.032242 18 8 0 -3.548097 0.474690 -1.705714 19 8 0 -3.566764 -1.852882 -1.663333 20 6 0 -2.423226 -0.010631 -2.403518 21 1 0 -2.083709 0.689504 -3.141936 22 6 0 -2.427055 -1.409831 -2.372341 23 1 0 -2.113548 -2.135798 -3.099327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407178 0.000000 3 C 2.396025 1.389684 0.000000 4 C 1.387488 2.395813 2.709163 0.000000 5 H 1.086215 2.166942 3.380478 2.156827 0.000000 6 H 2.167561 1.085784 2.158516 3.380499 2.499745 7 H 3.386271 2.151950 1.089851 3.789004 4.283538 8 H 2.151603 3.385426 3.785558 1.088970 2.492143 9 C 2.511020 2.911724 2.541891 1.509540 3.477750 10 H 3.402339 3.850420 3.308008 2.167925 4.309927 11 H 2.983597 3.480754 3.276622 2.129070 3.815530 12 C 2.909815 2.509612 1.510910 2.541498 3.992034 13 H 3.466347 2.970659 2.129631 3.265278 4.485655 14 H 3.855288 3.405864 2.169549 3.317071 4.939321 15 C 3.294735 3.279905 3.633891 3.666157 3.451954 16 H 4.371504 4.357627 4.629116 4.661221 4.446398 17 H 2.939172 2.924153 3.663008 3.690596 2.840154 18 O 2.937263 3.438325 3.737358 2.804215 3.152989 19 O 3.456581 2.931007 2.774740 3.769390 3.977031 20 C 2.703950 3.037278 2.874157 2.148533 3.365483 21 H 3.336616 3.881788 3.618256 2.357835 3.981766 22 C 3.043010 2.689826 2.110122 2.896581 3.848182 23 H 3.900024 3.345569 2.348274 3.645897 4.800074 6 7 8 9 10 6 H 0.000000 7 H 2.491058 0.000000 8 H 4.283341 4.856408 0.000000 9 C 3.993470 3.518231 2.209194 0.000000 10 H 4.933822 4.178541 2.498116 1.105836 0.000000 11 H 4.500466 4.220538 2.595180 1.111166 1.763405 12 C 3.475130 2.209935 3.517197 1.542738 2.189328 13 H 3.799979 2.592670 4.212741 2.178421 2.899093 14 H 4.312051 2.500861 4.184841 2.189277 2.314353 15 C 3.429678 4.028657 4.065364 4.640065 4.959572 16 H 4.425127 4.905043 4.942261 5.611398 5.806183 17 H 2.815730 4.087590 4.120643 4.822309 5.347008 18 O 3.953795 4.426139 2.920657 3.862342 4.000548 19 O 3.141530 2.884663 4.457808 4.302206 4.624137 20 C 3.838724 3.619780 2.543785 2.728984 2.751954 21 H 4.780518 4.408410 2.413553 2.693703 2.318061 22 C 3.349827 2.508350 3.640377 3.091913 3.282201 23 H 3.989023 2.404746 4.429434 3.412838 3.451759 11 12 13 14 15 11 H 0.000000 12 C 2.178369 0.000000 13 H 2.275762 1.111066 0.000000 14 H 2.889354 1.105655 1.763605 0.000000 15 C 5.603659 4.631023 5.585589 4.959850 0.000000 16 H 6.607541 5.602565 6.590316 5.806976 1.097208 17 H 5.654713 4.813572 5.634187 5.346923 1.097853 18 O 4.805838 4.294557 5.314310 4.626268 1.453578 19 O 5.326620 3.853770 4.787830 4.000608 1.452048 20 C 3.782370 3.092979 4.172668 3.290655 2.304336 21 H 3.675337 3.405210 4.462348 3.456726 3.241273 22 C 4.172925 2.713128 3.761472 2.747719 2.305908 23 H 4.468365 2.695953 3.675619 2.326096 3.237892 16 17 18 19 20 16 H 0.000000 17 H 1.865057 0.000000 18 O 2.074948 2.082940 0.000000 19 O 2.073814 2.083518 2.328033 0.000000 20 C 3.061390 2.952974 1.409894 2.291166 0.000000 21 H 3.842851 3.922558 2.062356 3.293850 1.072717 22 C 3.065700 2.952411 2.291844 1.413479 1.399553 23 H 3.837221 3.923558 3.288576 2.062511 2.257517 21 22 23 21 H 0.000000 22 C 2.262161 0.000000 23 H 2.825781 1.074161 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 -0.610478 -0.724618 1.446092 2 6 0 -0.592594 0.682354 1.462251 3 6 0 -0.964652 1.350587 0.301967 4 6 0 -1.005477 -1.358150 0.276590 5 1 0 -0.155985 -1.285436 2.257746 6 1 0 -0.127272 1.213976 2.286740 7 1 0 -0.802314 2.424936 0.217135 8 1 0 -0.858975 -2.430793 0.158999 9 6 0 -2.085339 -0.751037 -0.585977 10 1 0 -2.018861 -1.122649 -1.625380 11 1 0 -3.064668 -1.112858 -0.205596 12 6 0 -2.069432 0.791461 -0.563878 13 1 0 -3.035295 1.162233 -0.158779 14 1 0 -2.009239 1.191457 -1.592883 15 6 0 2.404150 -0.011710 0.324015 16 1 0 3.447836 -0.012690 -0.014488 17 1 0 2.244110 -0.025502 1.410053 18 8 0 1.740582 -1.166498 -0.258248 19 8 0 1.752002 1.161338 -0.230157 20 6 0 0.616755 -0.688937 -0.963052 21 1 0 0.282031 -1.394645 -1.698348 22 6 0 0.616207 0.710433 -0.940492 23 1 0 0.303106 1.430945 -1.673059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9553120 1.0843108 0.9969415 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 382.3649595731 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003174 0.001163 -0.001327 Ang= 0.42 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) = -0.620374058002E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 -0.001106831 -0.003014064 0.002339727 2 6 -0.000993774 0.003103763 0.002100754 3 6 -0.001247068 -0.000771937 -0.003523944 4 6 -0.001484491 0.000574566 -0.003794609 5 1 0.000240923 0.000009669 0.000151268 6 1 0.000234158 -0.000013650 0.000151047 7 1 0.000075970 -0.000112176 0.000078445 8 1 0.000128414 0.000149622 0.000117252 9 6 0.000571776 -0.000122559 0.000042198 10 1 0.000126751 -0.000005405 0.000025234 11 1 0.000075677 -0.000059201 -0.000065399 12 6 0.000504494 0.000120205 0.000056298 13 1 0.000081114 0.000055549 -0.000077294 14 1 0.000117670 0.000005645 0.000029784 15 6 -0.000043509 0.000031318 0.000095915 16 1 -0.000001945 0.000000877 0.000016115 17 1 0.000013997 -0.000003707 -0.000003874 18 8 -0.000477631 0.000061709 -0.000018238 19 8 -0.000350456 -0.000047156 -0.000045242 20 6 0.002321687 0.004015860 0.001794416 21 1 -0.000359576 -0.000047799 -0.000622890 22 6 0.001871936 -0.003943826 0.001692296 23 1 -0.000299287 0.000012701 -0.000539261 ------------------------------------------------------------------- Cartesian Forces: Max 0.004015860 RMS 0.001269279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002824247 RMS 0.000458080 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 --- -0.06698 0.00085 0.00241 0.00374 0.00481 Eigenvalues --- 0.00715 0.00970 0.01053 0.01205 0.01594 Eigenvalues --- 0.01701 0.01727 0.01997 0.02071 0.02252 Eigenvalues --- 0.02504 0.02568 0.02877 0.03060 0.03094 Eigenvalues --- 0.03243 0.03478 0.04031 0.04333 0.05142 Eigenvalues --- 0.05274 0.05573 0.05659 0.05737 0.06040 Eigenvalues --- 0.07037 0.07612 0.08509 0.08888 0.09154 Eigenvalues --- 0.10242 0.10360 0.10478 0.12123 0.18611 Eigenvalues --- 0.22405 0.22586 0.22815 0.23477 0.23895 Eigenvalues --- 0.25121 0.25235 0.25564 0.26405 0.26584 Eigenvalues --- 0.26754 0.27588 0.28129 0.29844 0.30036 Eigenvalues --- 0.30542 0.32285 0.33227 0.35704 0.42008 Eigenvalues --- 0.51792 0.52668 0.59006 Eigenvectors required to have negative eigenvalues: R8 R11 D92 D90 R1 1 -0.55361 -0.54193 0.14965 -0.14919 -0.13382 R26 D81 D77 D87 R4 1 0.12678 0.12016 -0.11676 -0.11511 0.11440 RFO step: Lambda0=2.272335695D-04 Lambda=-8.59851164D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00422403 RMS(Int)= 0.00002836 Iteration 2 RMS(Cart)= 0.00002328 RMS(Int)= 0.00001891 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65918 -0.00185 0.00000 0.00163 0.00165 2.66083 R2 2.62197 0.00282 0.00000 -0.00002 -0.00002 2.62195 R3 2.05265 0.00002 0.00000 -0.00010 -0.00010 2.05254 R4 2.62612 0.00273 0.00000 -0.00163 -0.00161 2.62451 R5 2.05184 0.00002 0.00000 0.00023 0.00023 2.05206 R6 2.05952 0.00009 0.00000 -0.00067 -0.00067 2.05885 R7 2.85521 0.00054 0.00000 -0.00060 -0.00063 2.85458 R8 3.98755 -0.00178 0.00000 0.04196 0.04193 4.02948 R9 2.05785 0.00012 0.00000 -0.00001 -0.00001 2.05784 R10 2.85262 0.00058 0.00000 0.00018 0.00018 2.85280 R11 4.06014 -0.00190 0.00000 0.01386 0.01386 4.07400 R12 2.08973 -0.00006 0.00000 -0.00004 -0.00004 2.08968 R13 2.09980 0.00002 0.00000 0.00025 0.00025 2.10005 R14 2.91535 0.00028 0.00000 -0.00035 -0.00035 2.91500 R15 4.38050 0.00002 0.00000 0.00978 0.00979 4.39029 R16 2.09961 0.00002 0.00000 0.00031 0.00031 2.09992 R17 2.08938 -0.00006 0.00000 0.00010 0.00010 2.08948 R18 4.39568 0.00003 0.00000 0.00228 0.00230 4.39798 R19 2.07342 0.00000 0.00000 -0.00008 -0.00008 2.07334 R20 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 R21 2.74686 0.00042 0.00000 -0.00001 -0.00003 2.74684 R22 2.74397 0.00046 0.00000 0.00115 0.00114 2.74511 R23 2.66431 0.00025 0.00000 0.00086 0.00086 2.66518 R24 2.67109 0.00016 0.00000 -0.00191 -0.00191 2.66918 R25 2.02714 0.00022 0.00000 0.00009 0.00010 2.02724 R26 2.64477 0.00262 0.00000 -0.00088 -0.00088 2.64389 R27 2.02987 0.00021 0.00000 -0.00094 -0.00093 2.02894 A1 2.05990 0.00002 0.00000 0.00142 0.00140 2.06130 A2 2.09709 -0.00003 0.00000 -0.00091 -0.00090 2.09619 A3 2.10971 0.00004 0.00000 0.00018 0.00018 2.10990 A4 2.05759 0.00006 0.00000 0.00244 0.00243 2.06002 A5 2.09869 -0.00005 0.00000 -0.00153 -0.00154 2.09715 A6 2.10982 0.00002 0.00000 0.00007 0.00007 2.10989 A7 2.09338 -0.00001 0.00000 0.00233 0.00228 2.09567 A8 2.09011 -0.00013 0.00000 0.00320 0.00314 2.09325 A9 1.71647 -0.00008 0.00000 -0.01050 -0.01047 1.70600 A10 2.01430 0.00007 0.00000 0.00110 0.00107 2.01537 A11 1.71291 0.00003 0.00000 -0.00067 -0.00067 1.71224 A12 1.66907 0.00022 0.00000 -0.00381 -0.00381 1.66525 A13 2.09726 -0.00001 0.00000 0.00059 0.00059 2.09785 A14 2.09630 -0.00015 0.00000 0.00066 0.00064 2.09695 A15 1.70031 -0.00006 0.00000 -0.00416 -0.00415 1.69616 A16 2.01605 0.00007 0.00000 0.00027 0.00027 2.01632 A17 1.71421 0.00003 0.00000 -0.00057 -0.00058 1.71363 A18 1.65607 0.00024 0.00000 0.00114 0.00114 1.65721 A19 1.93791 -0.00013 0.00000 0.00042 0.00042 1.93834 A20 1.87959 0.00015 0.00000 -0.00054 -0.00054 1.87905 A21 1.96769 0.00003 0.00000 0.00183 0.00182 1.96951 A22 1.83933 -0.00004 0.00000 -0.00083 -0.00083 1.83850 A23 1.92713 0.00011 0.00000 -0.00043 -0.00043 1.92670 A24 1.90684 -0.00013 0.00000 -0.00066 -0.00066 1.90618 A25 1.69984 -0.00015 0.00000 -0.00013 -0.00012 1.69972 A26 1.96682 0.00006 0.00000 0.00212 0.00211 1.96893 A27 1.87886 0.00013 0.00000 -0.00015 -0.00015 1.87871 A28 1.93869 -0.00013 0.00000 0.00021 0.00021 1.93890 A29 1.90701 -0.00012 0.00000 -0.00075 -0.00074 1.90627 A30 1.92724 0.00009 0.00000 -0.00052 -0.00052 1.92672 A31 1.83996 -0.00003 0.00000 -0.00115 -0.00115 1.83882 A32 1.69456 -0.00014 0.00000 0.00195 0.00194 1.69650 A33 2.03068 0.00001 0.00000 0.00014 0.00014 2.03082 A34 1.88593 -0.00015 0.00000 0.00005 0.00006 1.88599 A35 1.88619 -0.00015 0.00000 -0.00005 -0.00005 1.88614 A36 1.89624 -0.00009 0.00000 0.00036 0.00037 1.89661 A37 1.89887 -0.00009 0.00000 -0.00071 -0.00070 1.89816 A38 1.85865 0.00053 0.00000 0.00022 0.00020 1.85885 A39 1.87029 -0.00005 0.00000 -0.00056 -0.00056 1.86972 A40 1.87023 -0.00002 0.00000 -0.00066 -0.00063 1.86959 A41 1.78024 0.00016 0.00000 -0.00165 -0.00164 1.77860 A42 1.52576 0.00025 0.00000 -0.00299 -0.00299 1.52277 A43 1.87742 -0.00006 0.00000 0.00177 0.00174 1.87916 A44 1.94824 0.00027 0.00000 0.00128 0.00127 1.94951 A45 1.90809 -0.00024 0.00000 -0.00051 -0.00050 1.90759 A46 2.30327 -0.00019 0.00000 0.00072 0.00072 2.30399 A47 1.78335 -0.00018 0.00000 0.00222 0.00222 1.78557 A48 1.78168 0.00015 0.00000 -0.00227 -0.00227 1.77940 A49 1.88927 -0.00009 0.00000 -0.00341 -0.00340 1.88587 A50 1.55049 0.00025 0.00000 -0.01368 -0.01363 1.53686 A51 1.90366 -0.00023 0.00000 0.00152 0.00149 1.90515 A52 1.94225 0.00025 0.00000 0.00416 0.00407 1.94632 A53 2.29135 -0.00017 0.00000 0.00597 0.00585 2.29720 A54 1.76929 -0.00018 0.00000 0.00835 0.00832 1.77761 D1 -0.00641 0.00001 0.00000 0.00270 0.00269 -0.00372 D2 -2.95223 -0.00015 0.00000 -0.00282 -0.00282 -2.95505 D3 2.94282 0.00018 0.00000 0.00668 0.00668 2.94951 D4 -0.00299 0.00001 0.00000 0.00117 0.00117 -0.00182 D5 2.94361 0.00012 0.00000 0.00308 0.00308 2.94670 D6 -0.61853 -0.00009 0.00000 0.00726 0.00726 -0.61127 D7 1.12798 0.00013 0.00000 0.00622 0.00622 1.13420 D8 -0.00417 -0.00004 0.00000 -0.00082 -0.00082 -0.00499 D9 2.71687 -0.00024 0.00000 0.00336 0.00336 2.72023 D10 -1.81980 -0.00003 0.00000 0.00232 0.00232 -1.81748 D11 -2.95902 -0.00008 0.00000 0.00298 0.00299 -2.95603 D12 0.63435 0.00007 0.00000 -0.01384 -0.01386 0.62049 D13 -1.13585 -0.00010 0.00000 -0.00376 -0.00375 -1.13960 D14 -0.01451 0.00007 0.00000 0.00835 0.00836 -0.00615 D15 -2.70433 0.00022 0.00000 -0.00847 -0.00849 -2.71282 D16 1.80866 0.00005 0.00000 0.00161 0.00162 1.81028 D17 -0.60785 -0.00006 0.00000 0.01486 0.01487 -0.59297 D18 1.49616 -0.00009 0.00000 0.01513 0.01515 1.51130 D19 -2.78089 -0.00012 0.00000 0.01378 0.01380 -2.76709 D20 2.96589 0.00010 0.00000 -0.00151 -0.00151 2.96438 D21 -1.21329 0.00007 0.00000 -0.00124 -0.00123 -1.21453 D22 0.79285 0.00004 0.00000 -0.00258 -0.00258 0.79027 D23 1.18925 -0.00005 0.00000 0.00095 0.00096 1.19021 D24 -2.98994 -0.00008 0.00000 0.00122 0.00123 -2.98870 D25 -0.98380 -0.00011 0.00000 -0.00012 -0.00011 -0.98391 D26 -1.01349 0.00024 0.00000 0.00414 0.00415 -1.00934 D27 0.99342 0.00002 0.00000 0.00347 0.00346 0.99688 D28 -2.95999 -0.00008 0.00000 0.00306 0.00308 -2.95690 D29 1.11661 0.00021 0.00000 0.00366 0.00367 1.12028 D30 3.12352 -0.00001 0.00000 0.00299 0.00298 3.12650 D31 -0.82989 -0.00011 0.00000 0.00258 0.00260 -0.82729 D32 -3.12937 0.00034 0.00000 0.00387 0.00385 -3.12552 D33 -1.12246 0.00012 0.00000 0.00319 0.00316 -1.11930 D34 1.20732 0.00002 0.00000 0.00278 0.00279 1.21011 D35 2.75726 0.00015 0.00000 -0.00407 -0.00407 2.75320 D36 -1.52053 0.00012 0.00000 -0.00514 -0.00514 -1.52567 D37 0.58430 0.00008 0.00000 -0.00520 -0.00520 0.57910 D38 -0.78617 -0.00006 0.00000 0.00000 0.00000 -0.78618 D39 1.21922 -0.00009 0.00000 -0.00108 -0.00108 1.21814 D40 -2.95913 -0.00013 0.00000 -0.00114 -0.00114 -2.96027 D41 0.98571 0.00010 0.00000 -0.00002 -0.00002 0.98569 D42 2.99111 0.00007 0.00000 -0.00110 -0.00110 2.99000 D43 -1.18725 0.00003 0.00000 -0.00116 -0.00116 -1.18841 D44 1.00440 -0.00023 0.00000 -0.00043 -0.00040 1.00399 D45 2.95160 0.00011 0.00000 0.00020 0.00022 2.95182 D46 -1.00224 -0.00001 0.00000 0.00021 0.00023 -1.00201 D47 -1.12593 -0.00021 0.00000 0.00015 0.00016 -1.12577 D48 0.82128 0.00012 0.00000 0.00077 0.00078 0.82205 D49 -3.13257 0.00001 0.00000 0.00079 0.00079 -3.13178 D50 3.12072 -0.00034 0.00000 -0.00026 -0.00025 3.12046 D51 -1.21527 -0.00001 0.00000 0.00036 0.00036 -1.21490 D52 1.11408 -0.00012 0.00000 0.00037 0.00038 1.11446 D53 -0.55749 0.00024 0.00000 -0.00050 -0.00050 -0.55799 D54 -2.58783 0.00015 0.00000 0.00040 0.00040 -2.58743 D55 1.63825 0.00026 0.00000 0.00187 0.00186 1.64011 D56 0.01330 -0.00001 0.00000 -0.00542 -0.00541 0.00789 D57 -2.07448 -0.00013 0.00000 -0.00608 -0.00607 -2.08055 D58 2.19262 -0.00007 0.00000 -0.00396 -0.00397 2.18865 D59 -2.16556 0.00005 0.00000 -0.00700 -0.00700 -2.17255 D60 2.02985 -0.00006 0.00000 -0.00767 -0.00766 2.02219 D61 0.01376 0.00000 0.00000 -0.00555 -0.00555 0.00821 D62 2.10246 0.00011 0.00000 -0.00538 -0.00538 2.09708 D63 0.01468 -0.00001 0.00000 -0.00604 -0.00604 0.00864 D64 -2.00141 0.00005 0.00000 -0.00392 -0.00393 -2.00534 D65 -0.44793 0.00027 0.00000 -0.00153 -0.00152 -0.44945 D66 0.54953 -0.00020 0.00000 0.00263 0.00265 0.55218 D67 -1.64573 -0.00025 0.00000 0.00010 0.00014 -1.64559 D68 2.57973 -0.00013 0.00000 0.00191 0.00193 2.58167 D69 0.42617 -0.00027 0.00000 0.01144 0.01144 0.43760 D70 -2.17068 -0.00012 0.00000 -0.00168 -0.00168 -2.17235 D71 1.89482 0.00004 0.00000 -0.00213 -0.00213 1.89269 D72 -0.14787 -0.00010 0.00000 -0.00160 -0.00160 -0.14947 D73 2.17697 0.00011 0.00000 -0.00102 -0.00102 2.17594 D74 -1.88661 -0.00004 0.00000 -0.00135 -0.00135 -1.88796 D75 0.15433 0.00009 0.00000 -0.00117 -0.00117 0.15316 D76 -1.89720 0.00012 0.00000 0.00286 0.00287 -1.89433 D77 2.78043 -0.00029 0.00000 0.00652 0.00653 2.78696 D78 0.08680 0.00004 0.00000 0.00387 0.00386 0.09067 D79 1.89213 -0.00012 0.00000 -0.00077 -0.00077 1.89136 D80 -0.10421 0.00000 0.00000 0.00357 0.00357 -0.10064 D81 -2.75912 0.00028 0.00000 -0.01573 -0.01571 -2.77483 D82 0.73932 0.00009 0.00000 -0.00134 -0.00134 0.73798 D83 2.51762 0.00037 0.00000 -0.00425 -0.00424 2.51338 D84 -1.20601 -0.00002 0.00000 -0.00115 -0.00112 -1.20713 D85 0.00553 0.00000 0.00000 -0.00236 -0.00234 0.00319 D86 1.93090 0.00003 0.00000 -0.00594 -0.00593 1.92496 D87 -1.82936 -0.00017 0.00000 0.01744 0.01749 -1.81188 D88 -1.91446 -0.00004 0.00000 -0.00107 -0.00106 -1.91552 D89 0.01091 -0.00002 0.00000 -0.00465 -0.00465 0.00626 D90 2.53383 -0.00022 0.00000 0.01873 0.01877 2.55260 D91 1.79940 0.00021 0.00000 -0.00454 -0.00454 1.79486 D92 -2.55841 0.00024 0.00000 -0.00812 -0.00813 -2.56655 D93 -0.03549 0.00004 0.00000 0.01526 0.01528 -0.02021 D94 -0.73090 -0.00008 0.00000 -0.00264 -0.00265 -0.73355 D95 -2.52020 -0.00036 0.00000 0.00493 0.00495 -2.51526 D96 1.25027 -0.00002 0.00000 -0.01817 -0.01823 1.23204 Item Value Threshold Converged? Maximum Force 0.002824 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.020800 0.001800 NO RMS Displacement 0.004228 0.001200 NO Predicted change in Energy= 7.088176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208624 0.034655 0.007435 2 6 0 -1.227767 -1.373032 0.033103 3 6 0 -0.842562 -2.052046 -1.115551 4 6 0 -0.802006 0.661573 -1.161638 5 1 0 -1.667571 0.600492 0.813003 6 1 0 -1.699684 -1.897243 0.858747 7 1 0 -1.006948 -3.126070 -1.195883 8 1 0 -0.944126 1.734033 -1.286027 9 6 0 0.279486 0.045262 -2.015766 10 1 0 0.219459 0.410681 -3.057729 11 1 0 1.258239 0.406901 -1.633350 12 6 0 0.260843 -1.496872 -1.985103 13 1 0 1.227265 -1.866427 -1.579773 14 1 0 0.199999 -1.901953 -3.012134 15 6 0 -4.219351 -0.670901 -1.117093 16 1 0 -5.263099 -0.668216 -1.455255 17 1 0 -4.058742 -0.650962 -0.031235 18 8 0 -3.551494 0.477318 -1.707353 19 8 0 -3.571774 -1.850861 -1.663472 20 6 0 -2.428308 -0.010042 -2.407369 21 1 0 -2.085259 0.690542 -3.143802 22 6 0 -2.436237 -1.408793 -2.377759 23 1 0 -2.113693 -2.139104 -3.095657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408051 0.000000 3 C 2.397796 1.388830 0.000000 4 C 1.387478 2.397560 2.714314 0.000000 5 H 1.086160 2.167133 3.381704 2.156882 0.000000 6 H 2.167511 1.085906 2.157887 3.381615 2.498360 7 H 3.388043 2.152280 1.089496 3.793338 4.284776 8 H 2.151950 3.387390 3.791277 1.088964 2.492833 9 C 2.511558 2.912256 2.543242 1.509635 3.478684 10 H 3.402359 3.850888 3.311340 2.168294 4.310392 11 H 2.985993 3.482162 3.275348 2.128845 3.818702 12 C 2.911205 2.510866 1.510576 2.542956 3.993383 13 H 3.473744 2.978588 2.129352 3.268572 4.493455 14 H 3.853890 3.404664 2.169444 3.316627 4.937785 15 C 3.290418 3.281084 3.648324 3.668203 3.442860 16 H 4.367180 4.358426 4.644516 4.664322 4.436489 17 H 2.931679 2.922318 3.671865 3.688752 2.827822 18 O 2.936918 3.442773 3.753162 2.809171 3.149052 19 O 3.454212 2.932755 2.790929 3.773033 3.970900 20 C 2.705717 3.042194 2.890184 2.155869 3.364857 21 H 3.336011 3.884115 3.630411 2.361472 3.979809 22 C 3.046264 2.697023 2.132309 2.904492 3.848250 23 H 3.895325 3.340789 2.354606 3.647567 4.793958 6 7 8 9 10 6 H 0.000000 7 H 2.492269 0.000000 8 H 4.284517 4.861345 0.000000 9 C 3.994154 3.519157 2.209456 0.000000 10 H 4.934410 4.180808 2.498824 1.105812 0.000000 11 H 4.502103 4.219518 2.594673 1.111298 1.762934 12 C 3.477275 2.210079 3.518438 1.542551 2.188835 13 H 3.809771 2.593411 4.214800 2.177827 2.895729 14 H 4.311906 2.500789 4.184360 2.188770 2.313166 15 C 3.428787 4.043957 4.066859 4.643278 4.963761 16 H 4.423012 4.921701 4.944994 5.616357 5.812950 17 H 2.812550 4.098293 4.118682 4.821132 5.346939 18 O 3.956338 4.440802 2.924931 3.867583 4.006001 19 O 3.141411 2.902262 4.460769 4.307156 4.629468 20 C 3.841866 3.632849 2.549902 2.736523 2.758740 21 H 4.781809 4.418559 2.417103 2.698309 2.323243 22 C 3.355006 2.527595 3.646318 3.101687 3.290223 23 H 3.983367 2.410006 4.432137 3.415395 3.456362 11 12 13 14 15 11 H 0.000000 12 C 2.177815 0.000000 13 H 2.274170 1.111231 0.000000 14 H 2.889935 1.105706 1.763007 0.000000 15 C 5.606440 4.637650 5.595442 4.963600 0.000000 16 H 6.611766 5.610823 6.601215 5.813038 1.097165 17 H 5.652976 4.815804 5.640673 5.346738 1.097852 18 O 4.810818 4.302149 5.324092 4.630020 1.453563 19 O 5.331737 3.862344 4.799793 4.005966 1.452650 20 C 3.789931 3.101694 4.182618 3.294399 2.304210 21 H 3.679796 3.410507 4.467336 3.458435 3.242749 22 C 4.183305 2.726935 3.777229 2.755971 2.305050 23 H 4.471064 2.698928 3.678893 2.327313 3.241008 16 17 18 19 20 16 H 0.000000 17 H 1.865102 0.000000 18 O 2.074944 2.083192 0.000000 19 O 2.074267 2.083528 2.328681 0.000000 20 C 3.061985 2.952136 1.410351 2.291181 0.000000 21 H 3.846567 3.922033 2.063661 3.295425 1.072769 22 C 3.064411 2.951779 2.291432 1.412470 1.399087 23 H 3.843591 3.922813 3.292465 2.064035 2.259564 21 22 23 21 H 0.000000 22 C 2.262126 0.000000 23 H 2.830198 1.073670 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 -0.606372 -0.717314 1.447393 2 6 0 -0.595084 0.690656 1.457517 3 6 0 -0.979228 1.354761 0.299826 4 6 0 -1.004657 -1.359386 0.283689 5 1 0 -0.147679 -1.271639 2.261068 6 1 0 -0.129505 1.226589 2.279224 7 1 0 -0.820422 2.428725 0.208257 8 1 0 -0.856120 -2.432353 0.171793 9 6 0 -2.085955 -0.758582 -0.581660 10 1 0 -2.019575 -1.135179 -1.619249 11 1 0 -3.064288 -1.121390 -0.199277 12 6 0 -2.075927 0.783876 -0.568035 13 1 0 -3.046050 1.152529 -0.170804 14 1 0 -2.013033 1.177891 -1.599239 15 6 0 2.405087 -0.007556 0.327479 16 1 0 3.450235 -0.008193 -0.006343 17 1 0 2.240066 -0.016360 1.412823 18 8 0 1.746026 -1.165930 -0.252740 19 8 0 1.753309 1.162669 -0.234615 20 6 0 0.623102 -0.692593 -0.962729 21 1 0 0.286987 -1.403181 -1.692745 22 6 0 0.623210 0.706423 -0.948609 23 1 0 0.299646 1.426938 -1.675887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530194 1.0809214 0.9937867 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 382.1081808373 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002496 0.000240 -0.001071 Ang= 0.31 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) = -0.615277104907E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 0.000149356 0.000614315 -0.000293078 2 6 0.000190620 -0.000696043 -0.000380125 3 6 0.000512348 0.000066341 0.000832735 4 6 0.000240238 -0.000066760 0.000600135 5 1 -0.000031823 0.000002141 -0.000018668 6 1 -0.000036793 -0.000001886 -0.000017721 7 1 -0.000049375 0.000049683 -0.000028979 8 1 -0.000026737 -0.000006506 -0.000005122 9 6 -0.000038416 -0.000012205 -0.000050060 10 1 0.000042313 0.000013164 0.000006852 11 1 -0.000007392 -0.000003888 0.000015263 12 6 -0.000135444 -0.000001393 0.000000053 13 1 -0.000016232 0.000000164 0.000019233 14 1 0.000027776 -0.000017984 0.000018760 15 6 -0.000000343 0.000028370 -0.000002022 16 1 -0.000003197 0.000001415 0.000008330 17 1 0.000008785 -0.000002522 -0.000003004 18 8 0.000014126 -0.000002147 0.000019750 19 8 0.000130548 0.000022859 -0.000049458 20 6 -0.000337724 -0.000586943 -0.000269405 21 1 -0.000031484 -0.000009578 0.000009919 22 6 -0.000545045 0.000585091 -0.000467791 23 1 -0.000056107 0.000024313 0.000054404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832735 RMS 0.000240436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555781 RMS 0.000087543 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 --- -0.08054 0.00116 0.00243 0.00406 0.00490 Eigenvalues --- 0.00680 0.00965 0.01053 0.01211 0.01608 Eigenvalues --- 0.01674 0.01727 0.02004 0.02089 0.02252 Eigenvalues --- 0.02503 0.02574 0.02875 0.03061 0.03104 Eigenvalues --- 0.03234 0.03477 0.04032 0.04344 0.05150 Eigenvalues --- 0.05274 0.05619 0.05659 0.05763 0.06091 Eigenvalues --- 0.07041 0.07622 0.08509 0.08888 0.09155 Eigenvalues --- 0.10243 0.10361 0.10477 0.12123 0.18614 Eigenvalues --- 0.22407 0.22586 0.22816 0.23481 0.23895 Eigenvalues --- 0.25121 0.25237 0.25565 0.26405 0.26587 Eigenvalues --- 0.26754 0.27588 0.28130 0.29845 0.30036 Eigenvalues --- 0.30542 0.32282 0.33229 0.35741 0.42006 Eigenvalues --- 0.51792 0.52669 0.59014 Eigenvectors required to have negative eigenvalues: R8 R11 D90 R1 D92 1 -0.57854 -0.52499 -0.14978 -0.14259 0.13791 R26 D81 R4 D87 D12 1 0.13218 0.12246 0.12240 -0.11795 0.11421 RFO step: Lambda0=9.295649906D-06 Lambda=-6.68456189D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165881 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00044 0.00000 -0.00016 -0.00016 2.66067 R2 2.62195 -0.00038 0.00000 0.00082 0.00082 2.62277 R3 2.05254 0.00000 0.00000 -0.00011 -0.00011 2.05243 R4 2.62451 -0.00049 0.00000 -0.00002 -0.00002 2.62449 R5 2.05206 0.00000 0.00000 0.00004 0.00004 2.05210 R6 2.05885 -0.00004 0.00000 -0.00018 -0.00018 2.05867 R7 2.85458 -0.00012 0.00000 -0.00038 -0.00038 2.85419 R8 4.02948 0.00056 0.00000 0.00297 0.00298 4.03246 R9 2.05784 0.00000 0.00000 0.00016 0.00016 2.05800 R10 2.85280 -0.00003 0.00000 0.00030 0.00030 2.85309 R11 4.07400 0.00040 0.00000 -0.01153 -0.01154 4.06247 R12 2.08968 0.00002 0.00000 -0.00016 -0.00016 2.08953 R13 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 R14 2.91500 -0.00005 0.00000 0.00005 0.00005 2.91505 R15 4.39029 0.00006 0.00000 0.00655 0.00655 4.39684 R16 2.09992 -0.00001 0.00000 0.00008 0.00008 2.10000 R17 2.08948 0.00002 0.00000 -0.00013 -0.00013 2.08935 R18 4.39798 0.00007 0.00000 0.00703 0.00704 4.40502 R19 2.07334 0.00000 0.00000 -0.00002 -0.00002 2.07332 R20 2.07464 0.00000 0.00000 0.00001 0.00001 2.07465 R21 2.74684 -0.00008 0.00000 -0.00035 -0.00035 2.74649 R22 2.74511 -0.00003 0.00000 0.00019 0.00019 2.74530 R23 2.66518 0.00001 0.00000 0.00069 0.00069 2.66587 R24 2.66918 -0.00010 0.00000 -0.00056 -0.00056 2.66863 R25 2.02724 -0.00001 0.00000 0.00032 0.00032 2.02756 R26 2.64389 -0.00037 0.00000 0.00049 0.00049 2.64438 R27 2.02894 -0.00005 0.00000 -0.00026 -0.00026 2.02868 A1 2.06130 -0.00003 0.00000 -0.00063 -0.00063 2.06067 A2 2.09619 0.00002 0.00000 0.00044 0.00044 2.09662 A3 2.10990 0.00001 0.00000 0.00000 0.00000 2.10989 A4 2.06002 -0.00001 0.00000 -0.00029 -0.00029 2.05973 A5 2.09715 0.00001 0.00000 0.00014 0.00014 2.09729 A6 2.10989 0.00000 0.00000 0.00006 0.00006 2.10995 A7 2.09567 -0.00002 0.00000 0.00014 0.00014 2.09581 A8 2.09325 0.00004 0.00000 -0.00015 -0.00015 2.09309 A9 1.70600 0.00004 0.00000 -0.00019 -0.00019 1.70581 A10 2.01537 0.00000 0.00000 0.00037 0.00037 2.01574 A11 1.71224 -0.00001 0.00000 -0.00049 -0.00049 1.71175 A12 1.66525 -0.00008 0.00000 -0.00018 -0.00018 1.66508 A13 2.09785 0.00000 0.00000 -0.00058 -0.00058 2.09727 A14 2.09695 0.00001 0.00000 -0.00111 -0.00111 2.09583 A15 1.69616 0.00005 0.00000 0.00301 0.00301 1.69917 A16 2.01632 0.00000 0.00000 0.00001 0.00001 2.01633 A17 1.71363 -0.00002 0.00000 -0.00107 -0.00107 1.71256 A18 1.65721 -0.00005 0.00000 0.00217 0.00217 1.65938 A19 1.93834 0.00002 0.00000 0.00031 0.00031 1.93865 A20 1.87905 -0.00001 0.00000 -0.00010 -0.00010 1.87895 A21 1.96951 -0.00001 0.00000 -0.00048 -0.00048 1.96904 A22 1.83850 0.00000 0.00000 -0.00001 -0.00001 1.83849 A23 1.92670 0.00000 0.00000 0.00042 0.00042 1.92712 A24 1.90618 0.00001 0.00000 -0.00014 -0.00014 1.90605 A25 1.69972 0.00005 0.00000 -0.00080 -0.00080 1.69891 A26 1.96893 0.00003 0.00000 -0.00025 -0.00025 1.96868 A27 1.87871 -0.00005 0.00000 -0.00016 -0.00016 1.87855 A28 1.93890 0.00003 0.00000 0.00020 0.00020 1.93909 A29 1.90627 0.00002 0.00000 -0.00021 -0.00021 1.90606 A30 1.92672 -0.00004 0.00000 0.00050 0.00050 1.92722 A31 1.83882 0.00002 0.00000 -0.00010 -0.00010 1.83871 A32 1.69650 0.00007 0.00000 -0.00074 -0.00074 1.69576 A33 2.03082 0.00000 0.00000 -0.00004 -0.00004 2.03079 A34 1.88599 0.00003 0.00000 0.00007 0.00007 1.88606 A35 1.88614 0.00003 0.00000 0.00001 0.00001 1.88616 A36 1.89661 0.00001 0.00000 0.00026 0.00026 1.89687 A37 1.89816 0.00001 0.00000 -0.00021 -0.00021 1.89795 A38 1.85885 -0.00008 0.00000 -0.00010 -0.00010 1.85875 A39 1.86972 -0.00001 0.00000 0.00009 0.00009 1.86981 A40 1.86959 0.00002 0.00000 0.00016 0.00016 1.86975 A41 1.77860 -0.00003 0.00000 0.00001 0.00001 1.77861 A42 1.52277 -0.00002 0.00000 0.00554 0.00555 1.52832 A43 1.87916 0.00002 0.00000 0.00093 0.00093 1.88009 A44 1.94951 -0.00003 0.00000 -0.00099 -0.00100 1.94851 A45 1.90759 0.00004 0.00000 -0.00050 -0.00051 1.90708 A46 2.30399 0.00001 0.00000 -0.00217 -0.00219 2.30180 A47 1.78557 0.00001 0.00000 -0.00417 -0.00417 1.78140 A48 1.77940 -0.00002 0.00000 -0.00053 -0.00053 1.77888 A49 1.88587 -0.00001 0.00000 -0.00085 -0.00086 1.88502 A50 1.53686 -0.00002 0.00000 0.00143 0.00143 1.53829 A51 1.90515 0.00004 0.00000 0.00018 0.00018 1.90533 A52 1.94632 -0.00004 0.00000 -0.00010 -0.00010 1.94622 A53 2.29720 0.00003 0.00000 -0.00017 -0.00017 2.29703 A54 1.77761 0.00001 0.00000 -0.00137 -0.00137 1.77625 D1 -0.00372 0.00000 0.00000 0.00139 0.00139 -0.00233 D2 -2.95505 0.00003 0.00000 0.00192 0.00192 -2.95313 D3 2.94951 -0.00002 0.00000 0.00025 0.00025 2.94976 D4 -0.00182 0.00001 0.00000 0.00078 0.00078 -0.00104 D5 2.94670 0.00000 0.00000 0.00059 0.00059 2.94728 D6 -0.61127 0.00002 0.00000 -0.00401 -0.00401 -0.61528 D7 1.13420 -0.00001 0.00000 0.00013 0.00012 1.13433 D8 -0.00499 0.00002 0.00000 0.00169 0.00169 -0.00330 D9 2.72023 0.00004 0.00000 -0.00291 -0.00291 2.71732 D10 -1.81748 0.00001 0.00000 0.00122 0.00122 -1.81626 D11 -2.95603 0.00003 0.00000 0.00235 0.00235 -2.95368 D12 0.62049 -0.00002 0.00000 0.00133 0.00133 0.62182 D13 -1.13960 0.00004 0.00000 0.00169 0.00169 -1.13791 D14 -0.00615 0.00000 0.00000 0.00183 0.00182 -0.00433 D15 -2.71282 -0.00004 0.00000 0.00080 0.00080 -2.71201 D16 1.81028 0.00001 0.00000 0.00116 0.00116 1.81144 D17 -0.59297 0.00001 0.00000 -0.00117 -0.00117 -0.59415 D18 1.51130 0.00002 0.00000 -0.00169 -0.00169 1.50961 D19 -2.76709 0.00002 0.00000 -0.00180 -0.00180 -2.76889 D20 2.96438 -0.00003 0.00000 -0.00210 -0.00210 2.96228 D21 -1.21453 -0.00003 0.00000 -0.00262 -0.00262 -1.21715 D22 0.79027 -0.00002 0.00000 -0.00273 -0.00273 0.78754 D23 1.19021 0.00002 0.00000 -0.00154 -0.00153 1.18867 D24 -2.98870 0.00002 0.00000 -0.00205 -0.00205 -2.99075 D25 -0.98391 0.00003 0.00000 -0.00216 -0.00216 -0.98607 D26 -1.00934 -0.00002 0.00000 0.00069 0.00069 -1.00865 D27 0.99688 0.00001 0.00000 0.00032 0.00032 0.99720 D28 -2.95690 0.00003 0.00000 0.00051 0.00051 -2.95639 D29 1.12028 -0.00003 0.00000 0.00067 0.00067 1.12094 D30 3.12650 0.00000 0.00000 0.00030 0.00030 3.12680 D31 -0.82729 0.00002 0.00000 0.00049 0.00049 -0.82680 D32 -3.12552 -0.00005 0.00000 0.00092 0.00092 -3.12460 D33 -1.11930 -0.00002 0.00000 0.00055 0.00055 -1.11874 D34 1.21011 0.00000 0.00000 0.00074 0.00074 1.21085 D35 2.75320 -0.00001 0.00000 0.00439 0.00439 2.75759 D36 -1.52567 0.00000 0.00000 0.00449 0.00449 -1.52118 D37 0.57910 0.00000 0.00000 0.00396 0.00395 0.58306 D38 -0.78618 0.00001 0.00000 -0.00013 -0.00013 -0.78630 D39 1.21814 0.00002 0.00000 -0.00003 -0.00003 1.21812 D40 -2.96027 0.00001 0.00000 -0.00056 -0.00056 -2.96083 D41 0.98569 -0.00004 0.00000 -0.00023 -0.00023 0.98545 D42 2.99000 -0.00003 0.00000 -0.00014 -0.00014 2.98987 D43 -1.18841 -0.00003 0.00000 -0.00067 -0.00067 -1.18908 D44 1.00399 0.00004 0.00000 0.00046 0.00046 1.00445 D45 2.95182 0.00000 0.00000 0.00060 0.00060 2.95241 D46 -1.00201 0.00000 0.00000 0.00066 0.00066 -1.00135 D47 -1.12577 0.00003 0.00000 0.00057 0.00057 -1.12520 D48 0.82205 0.00000 0.00000 0.00071 0.00071 0.82276 D49 -3.13178 0.00000 0.00000 0.00077 0.00077 -3.13101 D50 3.12046 0.00004 0.00000 0.00029 0.00030 3.12076 D51 -1.21490 0.00001 0.00000 0.00044 0.00044 -1.21447 D52 1.11446 0.00001 0.00000 0.00049 0.00050 1.11496 D53 -0.55799 -0.00004 0.00000 0.00119 0.00118 -0.55681 D54 -2.58743 -0.00003 0.00000 0.00115 0.00115 -2.58628 D55 1.64011 -0.00005 0.00000 0.00111 0.00110 1.64121 D56 0.00789 -0.00002 0.00000 -0.00144 -0.00144 0.00645 D57 -2.08055 0.00002 0.00000 -0.00094 -0.00094 -2.08150 D58 2.18865 0.00001 0.00000 -0.00098 -0.00098 2.18767 D59 -2.17255 -0.00003 0.00000 -0.00182 -0.00182 -2.17438 D60 2.02219 0.00001 0.00000 -0.00133 -0.00132 2.02087 D61 0.00821 0.00000 0.00000 -0.00136 -0.00136 0.00684 D62 2.09708 -0.00003 0.00000 -0.00197 -0.00197 2.09512 D63 0.00864 0.00000 0.00000 -0.00147 -0.00147 0.00717 D64 -2.00534 -0.00001 0.00000 -0.00151 -0.00151 -2.00685 D65 -0.44945 -0.00004 0.00000 0.00398 0.00398 -0.44547 D66 0.55218 0.00008 0.00000 0.00238 0.00238 0.55456 D67 -1.64559 0.00005 0.00000 0.00218 0.00218 -1.64340 D68 2.58167 0.00004 0.00000 0.00223 0.00223 2.58390 D69 0.43760 0.00003 0.00000 -0.00247 -0.00247 0.43513 D70 -2.17235 0.00001 0.00000 -0.00159 -0.00159 -2.17394 D71 1.89269 -0.00002 0.00000 -0.00176 -0.00176 1.89092 D72 -0.14947 0.00001 0.00000 -0.00159 -0.00159 -0.15106 D73 2.17594 -0.00001 0.00000 0.00058 0.00058 2.17652 D74 -1.88796 0.00002 0.00000 0.00040 0.00040 -1.88756 D75 0.15316 -0.00001 0.00000 0.00054 0.00054 0.15370 D76 -1.89433 -0.00001 0.00000 0.00124 0.00124 -1.89309 D77 2.78696 0.00003 0.00000 -0.00464 -0.00464 2.78232 D78 0.09067 0.00001 0.00000 0.00210 0.00210 0.09277 D79 1.89136 -0.00001 0.00000 -0.00039 -0.00039 1.89097 D80 -0.10064 0.00000 0.00000 0.00076 0.00076 -0.09989 D81 -2.77483 -0.00005 0.00000 0.00094 0.00094 -2.77389 D82 0.73798 -0.00002 0.00000 -0.00176 -0.00176 0.73623 D83 2.51338 -0.00006 0.00000 0.00042 0.00042 2.51380 D84 -1.20713 -0.00002 0.00000 -0.00764 -0.00763 -1.21476 D85 0.00319 0.00000 0.00000 -0.00061 -0.00062 0.00257 D86 1.92496 -0.00001 0.00000 -0.00156 -0.00156 1.92341 D87 -1.81188 0.00002 0.00000 -0.00174 -0.00174 -1.81361 D88 -1.91552 0.00001 0.00000 -0.00085 -0.00085 -1.91637 D89 0.00626 -0.00001 0.00000 -0.00179 -0.00179 0.00446 D90 2.55260 0.00003 0.00000 -0.00197 -0.00197 2.55063 D91 1.79486 -0.00001 0.00000 0.00717 0.00717 1.80203 D92 -2.56655 -0.00003 0.00000 0.00623 0.00623 -2.56032 D93 -0.02021 0.00001 0.00000 0.00605 0.00605 -0.01416 D94 -0.73355 0.00004 0.00000 0.00143 0.00143 -0.73212 D95 -2.51526 0.00008 0.00000 0.00144 0.00143 -2.51382 D96 1.23204 0.00002 0.00000 0.00155 0.00155 1.23358 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.008389 0.001800 NO RMS Displacement 0.001659 0.001200 NO Predicted change in Energy= 1.306072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209415 0.033483 0.007177 2 6 0 -1.227033 -1.374130 0.033372 3 6 0 -0.841716 -2.052801 -1.115437 4 6 0 -0.805521 0.659836 -1.163654 5 1 0 -1.668140 0.599496 0.812668 6 1 0 -1.698305 -1.898683 0.859192 7 1 0 -1.006816 -3.126556 -1.196592 8 1 0 -0.948565 1.732264 -1.287984 9 6 0 0.278669 0.044957 -2.015668 10 1 0 0.220766 0.410359 -3.057669 11 1 0 1.256111 0.407623 -1.630876 12 6 0 0.261581 -1.497213 -1.984509 13 1 0 1.228058 -1.865436 -1.577986 14 1 0 0.202218 -1.903189 -3.011200 15 6 0 -4.218004 -0.669276 -1.116333 16 1 0 -5.262135 -0.666252 -1.453279 17 1 0 -4.056171 -0.649771 -0.030645 18 8 0 -3.550461 0.478563 -1.707228 19 8 0 -3.571351 -1.849459 -1.663596 20 6 0 -2.426731 -0.008997 -2.406967 21 1 0 -2.087349 0.690067 -3.146784 22 6 0 -2.436271 -1.408020 -2.378415 23 1 0 -2.115372 -2.137929 -3.097250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407967 0.000000 3 C 2.397509 1.388822 0.000000 4 C 1.387911 2.397407 2.713307 0.000000 5 H 1.086101 2.167274 3.381604 2.157222 0.000000 6 H 2.167535 1.085925 2.157929 3.381566 2.498794 7 H 3.387618 2.152278 1.089400 3.791881 4.284616 8 H 2.152055 3.387212 3.790502 1.089046 2.492728 9 C 2.511261 2.911960 2.542886 1.509792 3.478084 10 H 3.403048 3.851630 3.311841 2.168593 4.310830 11 H 2.983625 3.479995 3.274178 2.128904 3.815622 12 C 2.910958 2.510570 1.510374 2.542708 3.993020 13 H 3.472738 2.977470 2.129089 3.268655 4.492113 14 H 3.854090 3.404714 2.169355 3.316332 4.937980 15 C 3.287515 3.280937 3.648762 3.662488 3.439859 16 H 4.364298 4.358127 4.645079 4.658734 4.433219 17 H 2.927846 2.921098 3.671238 3.683138 2.823922 18 O 2.935605 3.443904 3.754374 2.804109 3.147639 19 O 3.451912 2.932826 2.791547 3.767800 3.968813 20 C 2.704026 3.042715 2.890927 2.149764 3.363298 21 H 3.339063 3.887730 3.633359 2.361525 3.982613 22 C 3.045350 2.698169 2.133884 2.900175 3.847487 23 H 3.895287 3.342653 2.357336 3.644446 4.793848 6 7 8 9 10 6 H 0.000000 7 H 2.492404 0.000000 8 H 4.284419 4.860028 0.000000 9 C 3.993869 3.518786 2.209668 0.000000 10 H 4.935211 4.180949 2.499311 1.105729 0.000000 11 H 4.499784 4.218988 2.594773 1.111298 1.762862 12 C 3.476919 2.210069 3.518397 1.542579 2.189102 13 H 3.808483 2.594330 4.214882 2.177729 2.895400 14 H 4.311838 2.500239 4.184531 2.189110 2.314089 15 C 3.429726 4.044303 4.060307 4.641014 4.963576 16 H 4.423493 4.922064 4.938328 5.614500 5.813378 17 H 2.812672 4.097860 4.112445 4.818070 5.345927 18 O 3.958319 4.441594 2.918457 3.865927 4.006308 19 O 3.142481 2.902741 4.455203 4.305279 4.629295 20 C 3.843086 3.633227 2.543440 2.734085 2.758354 21 H 4.785481 4.420114 2.416225 2.700673 2.326709 22 C 3.356701 2.528519 3.641935 3.100585 3.290552 23 H 3.985551 2.412215 4.428688 3.415589 3.457294 11 12 13 14 15 11 H 0.000000 12 C 2.177738 0.000000 13 H 2.273847 1.111272 0.000000 14 H 2.890646 1.105638 1.762917 0.000000 15 C 5.602714 4.637444 5.594954 4.965020 0.000000 16 H 6.608500 5.611072 6.601227 5.815177 1.097156 17 H 5.647934 4.814428 5.638721 5.346835 1.097856 18 O 4.807702 4.302585 5.324028 4.632029 1.453377 19 O 5.329154 3.862438 4.800199 4.007337 1.452752 20 C 3.786716 3.101658 4.182231 3.296125 2.304422 21 H 3.681912 3.413583 4.470307 3.462005 3.241950 22 C 4.181992 2.727915 3.778520 2.758121 2.305031 23 H 4.471799 2.701595 3.682518 2.331037 3.240684 16 17 18 19 20 16 H 0.000000 17 H 1.865076 0.000000 18 O 2.074830 2.083221 0.000000 19 O 2.074358 2.083466 2.328525 0.000000 20 C 3.062845 2.951706 1.410715 2.291300 0.000000 21 H 3.845364 3.921957 2.063432 3.294132 1.072940 22 C 3.064572 2.951447 2.291530 1.412176 1.399347 23 H 3.843252 3.922420 3.292062 2.063602 2.259599 21 22 23 21 H 0.000000 22 C 2.261439 0.000000 23 H 2.828569 1.073530 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 -0.604270 -0.712792 1.449262 2 6 0 -0.596517 0.695138 1.455916 3 6 0 -0.981850 1.355065 0.296243 4 6 0 -0.999045 -1.358167 0.285673 5 1 0 -0.144915 -1.264333 2.264375 6 1 0 -0.132257 1.234401 2.276216 7 1 0 -0.823867 2.428715 0.200796 8 1 0 -0.848065 -2.431194 0.176863 9 6 0 -2.083994 -0.762783 -0.579125 10 1 0 -2.019319 -1.142221 -1.615696 11 1 0 -3.060457 -1.126885 -0.193205 12 6 0 -2.077722 0.779753 -0.569382 13 1 0 -3.048375 1.146829 -0.171871 14 1 0 -2.016997 1.171823 -1.601385 15 6 0 2.403923 -0.004713 0.328034 16 1 0 3.449412 -0.005125 -0.004686 17 1 0 2.237811 -0.010254 1.413237 18 8 0 1.746763 -1.165292 -0.249462 19 8 0 1.751338 1.163200 -0.238180 20 6 0 0.622538 -0.695371 -0.960384 21 1 0 0.291023 -1.407006 -1.691735 22 6 0 0.622263 0.703946 -0.951285 23 1 0 0.299242 1.421532 -1.681487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533215 1.0815351 0.9943936 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 382.1481200107 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001470 -0.000058 -0.000621 Ang= 0.18 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) = -0.615231257433E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 -0.000039042 -0.000089202 0.000054016 2 6 -0.000012067 0.000062063 -0.000016580 3 6 0.000045214 -0.000018504 0.000031436 4 6 -0.000110248 -0.000003414 -0.000121350 5 1 0.000010301 0.000000390 0.000003322 6 1 0.000008427 -0.000000520 0.000003727 7 1 -0.000004884 0.000006851 -0.000003713 8 1 0.000018778 0.000019131 0.000017027 9 6 0.000040889 -0.000014001 -0.000009215 10 1 0.000016270 -0.000001674 -0.000006691 11 1 0.000002830 -0.000003068 -0.000000920 12 6 -0.000005182 0.000008418 0.000009479 13 1 0.000001864 -0.000000171 -0.000005190 14 1 0.000000021 0.000005252 -0.000005629 15 6 -0.000002419 0.000014516 0.000003378 16 1 -0.000000448 0.000000644 0.000001265 17 1 0.000000950 -0.000001648 -0.000000552 18 8 -0.000050745 0.000007952 0.000012087 19 8 0.000015878 0.000003641 -0.000019459 20 6 0.000128026 0.000078766 0.000095481 21 1 -0.000012558 0.000005128 -0.000026550 22 6 -0.000051074 -0.000073173 -0.000024361 23 1 -0.000000784 -0.000007376 0.000008991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128026 RMS 0.000037252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072946 RMS 0.000012195 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 --- -0.08003 0.00111 0.00176 0.00247 0.00489 Eigenvalues --- 0.00700 0.00946 0.01053 0.01212 0.01608 Eigenvalues --- 0.01647 0.01724 0.02007 0.02095 0.02250 Eigenvalues --- 0.02502 0.02582 0.02869 0.03061 0.03106 Eigenvalues --- 0.03215 0.03473 0.04031 0.04346 0.05151 Eigenvalues --- 0.05274 0.05599 0.05657 0.05746 0.06078 Eigenvalues --- 0.07038 0.07626 0.08509 0.08888 0.09154 Eigenvalues --- 0.10244 0.10361 0.10477 0.12120 0.18613 Eigenvalues --- 0.22406 0.22583 0.22815 0.23481 0.23895 Eigenvalues --- 0.25121 0.25235 0.25564 0.26405 0.26587 Eigenvalues --- 0.26754 0.27588 0.28129 0.29845 0.30030 Eigenvalues --- 0.30542 0.32272 0.33228 0.35774 0.42013 Eigenvalues --- 0.51782 0.52666 0.59032 Eigenvectors required to have negative eigenvalues: R8 R11 D90 D92 R1 1 -0.56523 -0.53875 -0.14772 0.14190 -0.14163 R26 R4 D81 D87 R2 1 0.13172 0.12034 0.12033 -0.11574 0.11459 RFO step: Lambda0=5.277143891D-08 Lambda=-2.87262859D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00234735 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66067 -0.00005 0.00000 -0.00001 0.00000 2.66067 R2 2.62277 0.00006 0.00000 0.00076 0.00077 2.62354 R3 2.05243 0.00000 0.00000 -0.00015 -0.00015 2.05228 R4 2.62449 0.00000 0.00000 -0.00089 -0.00088 2.62361 R5 2.05210 0.00000 0.00000 0.00016 0.00016 2.05226 R6 2.05867 -0.00001 0.00000 -0.00034 -0.00034 2.05832 R7 2.85419 0.00000 0.00000 -0.00048 -0.00048 2.85371 R8 4.03246 0.00001 0.00000 0.01469 0.01469 4.04714 R9 2.05800 0.00001 0.00000 0.00032 0.00032 2.05832 R10 2.85309 0.00004 0.00000 0.00059 0.00058 2.85368 R11 4.06247 -0.00007 0.00000 -0.01450 -0.01451 4.04796 R12 2.08953 0.00000 0.00000 -0.00007 -0.00007 2.08945 R13 2.10005 0.00000 0.00000 -0.00001 -0.00001 2.10004 R14 2.91505 0.00000 0.00000 -0.00004 -0.00004 2.91501 R15 4.39684 0.00001 0.00000 0.00549 0.00549 4.40234 R16 2.10000 0.00000 0.00000 0.00007 0.00007 2.10007 R17 2.08935 0.00000 0.00000 0.00005 0.00005 2.08941 R18 4.40502 0.00001 0.00000 0.00017 0.00018 4.40520 R19 2.07332 0.00000 0.00000 -0.00001 -0.00001 2.07332 R20 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R21 2.74649 0.00000 0.00000 -0.00059 -0.00059 2.74589 R22 2.74530 0.00002 0.00000 0.00054 0.00053 2.74584 R23 2.66587 0.00004 0.00000 0.00139 0.00139 2.66725 R24 2.66863 -0.00002 0.00000 -0.00127 -0.00127 2.66736 R25 2.02756 0.00002 0.00000 0.00055 0.00055 2.02811 R26 2.64438 0.00005 0.00000 0.00000 0.00000 2.64438 R27 2.02868 0.00000 0.00000 -0.00054 -0.00054 2.02814 A1 2.06067 0.00000 0.00000 -0.00043 -0.00043 2.06024 A2 2.09662 0.00000 0.00000 0.00031 0.00031 2.09693 A3 2.10989 0.00000 0.00000 0.00001 0.00001 2.10990 A4 2.05973 0.00001 0.00000 0.00042 0.00042 2.06015 A5 2.09729 -0.00001 0.00000 -0.00031 -0.00031 2.09698 A6 2.10995 0.00000 0.00000 0.00001 0.00000 2.10995 A7 2.09581 0.00000 0.00000 0.00081 0.00081 2.09662 A8 2.09309 0.00001 0.00000 0.00108 0.00107 2.09417 A9 1.70581 -0.00001 0.00000 -0.00325 -0.00324 1.70257 A10 2.01574 0.00000 0.00000 0.00040 0.00040 2.01614 A11 1.71175 0.00000 0.00000 0.00010 0.00010 1.71184 A12 1.66508 0.00000 0.00000 -0.00229 -0.00229 1.66279 A13 2.09727 0.00000 0.00000 -0.00070 -0.00070 2.09657 A14 2.09583 -0.00001 0.00000 -0.00128 -0.00129 2.09454 A15 1.69917 0.00000 0.00000 0.00310 0.00310 1.70228 A16 2.01633 0.00000 0.00000 -0.00031 -0.00032 2.01602 A17 1.71256 0.00000 0.00000 -0.00041 -0.00041 1.71216 A18 1.65938 0.00001 0.00000 0.00290 0.00290 1.66228 A19 1.93865 -0.00001 0.00000 0.00037 0.00037 1.93901 A20 1.87895 0.00001 0.00000 -0.00025 -0.00025 1.87871 A21 1.96904 -0.00001 0.00000 -0.00017 -0.00017 1.96886 A22 1.83849 0.00000 0.00000 0.00004 0.00004 1.83854 A23 1.92712 0.00001 0.00000 0.00010 0.00010 1.92722 A24 1.90605 -0.00001 0.00000 -0.00010 -0.00010 1.90595 A25 1.69891 -0.00001 0.00000 -0.00141 -0.00141 1.69750 A26 1.96868 0.00001 0.00000 0.00015 0.00015 1.96883 A27 1.87855 0.00000 0.00000 0.00002 0.00002 1.87857 A28 1.93909 0.00000 0.00000 0.00005 0.00005 1.93915 A29 1.90606 0.00000 0.00000 -0.00018 -0.00018 1.90588 A30 1.92722 0.00000 0.00000 0.00009 0.00009 1.92732 A31 1.83871 0.00000 0.00000 -0.00017 -0.00017 1.83854 A32 1.69576 0.00000 0.00000 0.00049 0.00049 1.69625 A33 2.03079 0.00000 0.00000 -0.00001 -0.00001 2.03077 A34 1.88606 0.00000 0.00000 0.00008 0.00008 1.88614 A35 1.88616 0.00000 0.00000 -0.00002 -0.00002 1.88614 A36 1.89687 0.00000 0.00000 0.00051 0.00051 1.89737 A37 1.89795 0.00000 0.00000 -0.00052 -0.00052 1.89744 A38 1.85875 0.00001 0.00000 -0.00004 -0.00004 1.85871 A39 1.86981 -0.00001 0.00000 0.00001 0.00001 1.86982 A40 1.86975 0.00001 0.00000 0.00004 0.00004 1.86979 A41 1.77861 0.00001 0.00000 0.00047 0.00047 1.77908 A42 1.52832 0.00000 0.00000 0.00513 0.00513 1.53346 A43 1.88009 0.00001 0.00000 0.00230 0.00230 1.88239 A44 1.94851 0.00001 0.00000 -0.00140 -0.00141 1.94710 A45 1.90708 -0.00001 0.00000 -0.00088 -0.00089 1.90619 A46 2.30180 -0.00001 0.00000 -0.00221 -0.00223 2.29956 A47 1.78140 0.00000 0.00000 -0.00337 -0.00337 1.77802 A48 1.77888 0.00001 0.00000 -0.00025 -0.00025 1.77863 A49 1.88502 -0.00001 0.00000 -0.00232 -0.00232 1.88270 A50 1.53829 0.00000 0.00000 -0.00434 -0.00434 1.53396 A51 1.90533 0.00000 0.00000 0.00083 0.00083 1.90616 A52 1.94622 0.00000 0.00000 0.00091 0.00090 1.94712 A53 2.29703 0.00001 0.00000 0.00231 0.00229 2.29932 A54 1.77625 0.00000 0.00000 0.00241 0.00240 1.77865 D1 -0.00233 0.00000 0.00000 0.00254 0.00254 0.00021 D2 -2.95313 0.00000 0.00000 0.00187 0.00187 -2.95126 D3 2.94976 0.00001 0.00000 0.00187 0.00187 2.95163 D4 -0.00104 0.00001 0.00000 0.00119 0.00119 0.00015 D5 2.94728 0.00002 0.00000 0.00302 0.00302 2.95031 D6 -0.61528 0.00000 0.00000 -0.00327 -0.00326 -0.61855 D7 1.13433 0.00001 0.00000 0.00175 0.00175 1.13607 D8 -0.00330 0.00001 0.00000 0.00367 0.00367 0.00037 D9 2.71732 -0.00001 0.00000 -0.00262 -0.00262 2.71470 D10 -1.81626 0.00000 0.00000 0.00239 0.00239 -1.81387 D11 -2.95368 0.00000 0.00000 0.00333 0.00333 -2.95035 D12 0.62182 0.00000 0.00000 -0.00279 -0.00280 0.61903 D13 -1.13791 0.00000 0.00000 0.00163 0.00163 -1.13629 D14 -0.00433 0.00001 0.00000 0.00397 0.00397 -0.00035 D15 -2.71201 0.00000 0.00000 -0.00215 -0.00215 -2.71416 D16 1.81144 0.00001 0.00000 0.00227 0.00227 1.81371 D17 -0.59415 0.00001 0.00000 0.00413 0.00413 -0.59002 D18 1.50961 0.00001 0.00000 0.00401 0.00401 1.51362 D19 -2.76889 0.00001 0.00000 0.00385 0.00385 -2.76504 D20 2.96228 0.00000 0.00000 -0.00181 -0.00181 2.96046 D21 -1.21715 0.00000 0.00000 -0.00193 -0.00193 -1.21908 D22 0.78754 0.00000 0.00000 -0.00210 -0.00210 0.78544 D23 1.18867 0.00000 0.00000 -0.00084 -0.00084 1.18783 D24 -2.99075 0.00000 0.00000 -0.00096 -0.00096 -2.99171 D25 -0.98607 0.00000 0.00000 -0.00112 -0.00112 -0.98719 D26 -1.00865 0.00001 0.00000 0.00160 0.00160 -1.00706 D27 0.99720 0.00000 0.00000 0.00152 0.00152 0.99872 D28 -2.95639 0.00000 0.00000 0.00161 0.00161 -2.95478 D29 1.12094 0.00000 0.00000 0.00165 0.00165 1.12259 D30 3.12680 0.00000 0.00000 0.00158 0.00157 3.12837 D31 -0.82680 0.00000 0.00000 0.00166 0.00166 -0.82513 D32 -3.12460 0.00000 0.00000 0.00160 0.00160 -3.12300 D33 -1.11874 0.00000 0.00000 0.00153 0.00153 -1.11722 D34 1.21085 0.00000 0.00000 0.00162 0.00162 1.21247 D35 2.75759 0.00001 0.00000 0.00486 0.00485 2.76244 D36 -1.52118 0.00001 0.00000 0.00496 0.00495 -1.51623 D37 0.58306 0.00000 0.00000 0.00456 0.00456 0.58762 D38 -0.78630 -0.00001 0.00000 -0.00123 -0.00123 -0.78754 D39 1.21812 -0.00001 0.00000 -0.00113 -0.00113 1.21698 D40 -2.96083 -0.00001 0.00000 -0.00152 -0.00152 -2.96236 D41 0.98545 0.00000 0.00000 -0.00028 -0.00029 0.98516 D42 2.98987 0.00000 0.00000 -0.00018 -0.00018 2.98968 D43 -1.18908 0.00000 0.00000 -0.00057 -0.00058 -1.18966 D44 1.00445 0.00000 0.00000 0.00155 0.00155 1.00600 D45 2.95241 0.00001 0.00000 0.00121 0.00121 2.95362 D46 -1.00135 0.00001 0.00000 0.00144 0.00144 -0.99991 D47 -1.12520 0.00000 0.00000 0.00160 0.00160 -1.12360 D48 0.82276 0.00001 0.00000 0.00127 0.00126 0.82402 D49 -3.13101 0.00000 0.00000 0.00149 0.00150 -3.12951 D50 3.12076 -0.00001 0.00000 0.00140 0.00140 3.12216 D51 -1.21447 0.00000 0.00000 0.00106 0.00106 -1.21340 D52 1.11496 0.00000 0.00000 0.00129 0.00130 1.11625 D53 -0.55681 0.00002 0.00000 0.00186 0.00185 -0.55496 D54 -2.58628 0.00000 0.00000 0.00194 0.00194 -2.58434 D55 1.64121 0.00001 0.00000 0.00198 0.00198 1.64319 D56 0.00645 -0.00001 0.00000 -0.00488 -0.00488 0.00156 D57 -2.08150 -0.00001 0.00000 -0.00488 -0.00488 -2.08638 D58 2.18767 -0.00001 0.00000 -0.00463 -0.00463 2.18304 D59 -2.17438 -0.00001 0.00000 -0.00532 -0.00532 -2.17969 D60 2.02087 0.00000 0.00000 -0.00532 -0.00532 2.01555 D61 0.00684 0.00000 0.00000 -0.00506 -0.00506 0.00178 D62 2.09512 0.00000 0.00000 -0.00537 -0.00537 2.08974 D63 0.00717 0.00000 0.00000 -0.00537 -0.00537 0.00180 D64 -2.00685 0.00000 0.00000 -0.00511 -0.00511 -2.01196 D65 -0.44547 0.00001 0.00000 0.00403 0.00403 -0.44144 D66 0.55456 0.00000 0.00000 0.00218 0.00219 0.55674 D67 -1.64340 0.00000 0.00000 0.00187 0.00187 -1.64153 D68 2.58390 0.00000 0.00000 0.00213 0.00214 2.58604 D69 0.43513 0.00000 0.00000 0.00331 0.00331 0.43844 D70 -2.17394 0.00000 0.00000 -0.00150 -0.00150 -2.17545 D71 1.89092 0.00000 0.00000 -0.00187 -0.00187 1.88905 D72 -0.15106 0.00000 0.00000 -0.00151 -0.00151 -0.15257 D73 2.17652 0.00000 0.00000 -0.00089 -0.00089 2.17563 D74 -1.88756 0.00000 0.00000 -0.00126 -0.00126 -1.88882 D75 0.15370 0.00000 0.00000 -0.00095 -0.00095 0.15275 D76 -1.89309 0.00000 0.00000 0.00101 0.00101 -1.89208 D77 2.78232 -0.00001 0.00000 -0.00450 -0.00450 2.77781 D78 0.09277 0.00001 0.00000 0.00349 0.00349 0.09626 D79 1.89097 -0.00001 0.00000 0.00072 0.00071 1.89169 D80 -0.09989 0.00000 0.00000 0.00313 0.00313 -0.09676 D81 -2.77389 0.00000 0.00000 -0.00395 -0.00395 -2.77783 D82 0.73623 0.00001 0.00000 -0.00163 -0.00163 0.73460 D83 2.51380 0.00002 0.00000 0.00085 0.00085 2.51465 D84 -1.21476 0.00000 0.00000 -0.00898 -0.00896 -1.22373 D85 0.00257 0.00000 0.00000 -0.00186 -0.00186 0.00071 D86 1.92341 0.00000 0.00000 -0.00289 -0.00289 1.92051 D87 -1.81361 0.00001 0.00000 0.00546 0.00546 -1.80815 D88 -1.91637 -0.00001 0.00000 -0.00312 -0.00312 -1.91948 D89 0.00446 -0.00001 0.00000 -0.00415 -0.00415 0.00032 D90 2.55063 0.00000 0.00000 0.00420 0.00421 2.55484 D91 1.80203 0.00001 0.00000 0.00666 0.00665 1.80868 D92 -2.56032 0.00001 0.00000 0.00563 0.00562 -2.55471 D93 -0.01416 0.00001 0.00000 0.01398 0.01398 -0.00018 D94 -0.73212 0.00000 0.00000 -0.00107 -0.00106 -0.73318 D95 -2.51382 -0.00001 0.00000 0.00088 0.00088 -2.51294 D96 1.23358 -0.00001 0.00000 -0.00761 -0.00762 1.22596 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.009146 0.001800 NO RMS Displacement 0.002347 0.001200 NO Predicted change in Energy=-1.409591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211092 0.031410 0.006466 2 6 0 -1.225354 -1.376218 0.033789 3 6 0 -0.837253 -2.055180 -1.113344 4 6 0 -0.810044 0.657441 -1.165997 5 1 0 -1.670499 0.597217 0.811605 6 1 0 -1.695920 -1.900974 0.859994 7 1 0 -1.002251 -3.128693 -1.195445 8 1 0 -0.953405 1.730084 -1.289600 9 6 0 0.277689 0.044547 -2.015469 10 1 0 0.222408 0.410098 -3.057518 11 1 0 1.253360 0.408638 -1.627554 12 6 0 0.263001 -1.497632 -1.984575 13 1 0 1.231037 -1.864297 -1.580252 14 1 0 0.202221 -1.903608 -3.011215 15 6 0 -4.218044 -0.665857 -1.116207 16 1 0 -5.262272 -0.662185 -1.452829 17 1 0 -4.055882 -0.646772 -0.030560 18 8 0 -3.549880 0.480987 -1.707562 19 8 0 -3.572331 -1.846952 -1.663361 20 6 0 -2.425013 -0.007764 -2.406124 21 1 0 -2.088550 0.689700 -3.149200 22 6 0 -2.438337 -1.406792 -2.379367 23 1 0 -2.115542 -2.138260 -3.095340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407965 0.000000 3 C 2.397413 1.388354 0.000000 4 C 1.388316 2.397444 2.713269 0.000000 5 H 1.086021 2.167394 3.381559 2.157526 0.000000 6 H 2.167413 1.086009 2.157580 3.381553 2.498789 7 H 3.387397 2.152199 1.089218 3.791124 4.284532 8 H 2.152134 3.387392 3.791145 1.089217 2.492524 9 C 2.510948 2.911558 2.542789 1.510101 3.477532 10 H 3.403868 3.852677 3.313652 2.169098 4.311406 11 H 2.980913 3.477039 3.271922 2.128984 3.812350 12 C 2.911213 2.510725 1.510120 2.542801 3.993174 13 H 3.474963 2.979464 2.128911 3.270593 4.494323 14 H 3.853329 3.404139 2.169191 3.314888 4.937121 15 C 3.284561 3.283793 3.655130 3.656236 3.435375 16 H 4.361500 4.360801 4.651503 4.652528 4.428837 17 H 2.924745 2.923716 3.676358 3.677724 2.819008 18 O 2.934270 3.447453 3.760796 2.798415 3.145121 19 O 3.448481 2.934316 2.797594 3.761593 3.964390 20 C 2.701060 3.043850 2.895544 2.142087 3.359922 21 H 3.340884 3.891599 3.639344 2.359812 3.983880 22 C 3.044134 2.701034 2.141656 2.895628 3.845508 23 H 3.891876 3.341346 2.359923 3.639043 4.790107 6 7 8 9 10 6 H 0.000000 7 H 2.492649 0.000000 8 H 4.284468 4.859935 0.000000 9 C 3.993553 3.518542 2.209867 0.000000 10 H 4.936389 4.182123 2.500086 1.105690 0.000000 11 H 4.496716 4.217489 2.594271 1.111294 1.762856 12 C 3.477302 2.209966 3.518634 1.542558 2.189130 13 H 3.810935 2.595063 4.216140 2.177606 2.893531 14 H 4.311520 2.499721 4.183676 2.189181 2.314258 15 C 3.433947 4.051317 4.053205 4.639500 4.964271 16 H 4.427484 4.929269 4.931119 5.613128 5.814339 17 H 2.817007 4.103846 4.106092 4.816391 5.346328 18 O 3.962732 4.447749 2.911463 3.864656 4.007189 19 O 3.145021 2.909832 4.449006 4.303998 4.630118 20 C 3.844912 3.637334 2.536212 2.731290 2.758217 21 H 4.789508 4.424628 2.414346 2.701973 2.329616 22 C 3.359889 2.535539 3.637665 3.100904 3.292499 23 H 3.984602 2.414535 4.424404 3.414429 3.458551 11 12 13 14 15 11 H 0.000000 12 C 2.177646 0.000000 13 H 2.273537 1.111312 0.000000 14 H 2.892386 1.105667 1.762856 0.000000 15 C 5.599311 4.639578 5.598578 4.966067 0.000000 16 H 6.605351 5.613321 6.604875 5.816389 1.097151 17 H 5.643787 4.816107 5.642289 5.347465 1.097857 18 O 4.804451 4.304617 5.326699 4.632932 1.453065 19 O 5.326938 3.864580 4.804118 4.008386 1.453034 20 C 3.782854 3.102069 4.182760 3.295863 2.304764 21 H 3.682766 3.416221 4.472601 3.462935 3.241195 22 C 4.182062 2.731546 3.783147 2.760182 2.304759 23 H 4.471084 2.702161 3.683767 2.331129 3.241212 16 17 18 19 20 16 H 0.000000 17 H 1.865065 0.000000 18 O 2.074613 2.083319 0.000000 19 O 2.074583 2.083337 2.328466 0.000000 20 C 3.063834 2.951504 1.411450 2.291429 0.000000 21 H 3.844188 3.922049 2.063338 3.293011 1.073231 22 C 3.063906 2.951436 2.291410 1.411505 1.399348 23 H 3.844288 3.922032 3.292978 2.063409 2.260488 21 22 23 21 H 0.000000 22 C 2.260592 0.000000 23 H 2.828602 1.073247 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 -0.600757 -0.704485 1.452289 2 6 0 -0.600090 0.703480 1.452642 3 6 0 -0.989963 1.356563 0.291174 4 6 0 -0.990973 -1.356705 0.290497 5 1 0 -0.139262 -1.250301 2.269938 6 1 0 -0.137968 1.248487 2.270460 7 1 0 -0.834919 2.429849 0.189128 8 1 0 -0.836839 -2.430085 0.188071 9 6 0 -2.081029 -0.770728 -0.574843 10 1 0 -2.017971 -1.155625 -1.609458 11 1 0 -3.054753 -1.136724 -0.183840 12 6 0 -2.081240 0.771830 -0.573502 13 1 0 -3.054395 1.136810 -0.180091 14 1 0 -2.020136 1.158631 -1.607500 15 6 0 2.403963 0.000146 0.328240 16 1 0 3.449552 0.000108 -0.004153 17 1 0 2.237535 0.000299 1.413409 18 8 0 1.749247 -1.164214 -0.243607 19 8 0 1.749220 1.164252 -0.244015 20 6 0 0.622629 -0.699819 -0.955828 21 1 0 0.295916 -1.414607 -1.686692 22 6 0 0.622443 0.699528 -0.955880 23 1 0 0.295600 1.413995 -1.687024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534487 1.0814214 0.9942782 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 382.1419634873 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002693 0.000005 -0.001154 Ang= 0.34 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) = -0.615369507631E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-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 -0.000040669 -0.000091908 0.000059405 2 6 -0.000037064 0.000090080 0.000046651 3 6 -0.000024031 -0.000016015 -0.000105389 4 6 -0.000027569 0.000020571 -0.000105867 5 1 0.000007111 -0.000000388 0.000003909 6 1 0.000005751 0.000000325 0.000003371 7 1 0.000012428 -0.000005930 0.000007168 8 1 0.000006741 0.000006300 0.000003804 9 6 0.000010213 0.000005338 0.000005037 10 1 -0.000007346 -0.000003232 0.000003004 11 1 0.000001888 0.000003825 -0.000005442 12 6 0.000003138 -0.000008506 0.000011427 13 1 0.000000940 -0.000009020 -0.000009079 14 1 -0.000018729 0.000009775 0.000001258 15 6 0.000003997 0.000002332 0.000007742 16 1 0.000000148 0.000000072 -0.000001749 17 1 -0.000001320 0.000000132 0.000001799 18 8 -0.000004697 0.000006115 0.000005129 19 8 0.000000238 -0.000003676 0.000000153 20 6 0.000026522 0.000082738 0.000028271 21 1 0.000025298 0.000000084 -0.000000171 22 6 0.000031096 -0.000086471 0.000032236 23 1 0.000025915 -0.000002539 0.000007333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105867 RMS 0.000031982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077178 RMS 0.000012254 Search for a saddle point. Step number 5 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 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07548 0.00095 0.00187 0.00247 0.00489 Eigenvalues --- 0.00690 0.00941 0.01053 0.01213 0.01572 Eigenvalues --- 0.01637 0.01723 0.02007 0.02101 0.02249 Eigenvalues --- 0.02502 0.02581 0.02868 0.03060 0.03106 Eigenvalues --- 0.03209 0.03473 0.04031 0.04344 0.05151 Eigenvalues --- 0.05273 0.05566 0.05657 0.05730 0.06056 Eigenvalues --- 0.07035 0.07625 0.08509 0.08888 0.09154 Eigenvalues --- 0.10245 0.10360 0.10477 0.12120 0.18614 Eigenvalues --- 0.22405 0.22582 0.22815 0.23482 0.23895 Eigenvalues --- 0.25121 0.25235 0.25564 0.26405 0.26589 Eigenvalues --- 0.26754 0.27588 0.28129 0.29845 0.30030 Eigenvalues --- 0.30542 0.32271 0.33227 0.35809 0.42023 Eigenvalues --- 0.51782 0.52666 0.59038 Eigenvectors required to have negative eigenvalues: R8 R11 D92 D90 R1 1 -0.55723 -0.55180 0.14404 -0.14255 -0.13851 R26 R4 D81 D77 R2 1 0.12953 0.11820 0.11619 -0.11538 0.11318 RFO step: Lambda0=1.218973721D-07 Lambda=-2.32346800D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046912 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66067 -0.00006 0.00000 -0.00001 -0.00001 2.66066 R2 2.62354 0.00008 0.00000 0.00003 0.00003 2.62357 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 2.62361 0.00007 0.00000 -0.00002 -0.00002 2.62359 R5 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R6 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R7 2.85371 0.00000 0.00000 -0.00003 -0.00003 2.85368 R8 4.04714 -0.00005 0.00000 0.00058 0.00058 4.04773 R9 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R10 2.85368 0.00001 0.00000 0.00000 0.00000 2.85368 R11 4.04796 -0.00005 0.00000 0.00003 0.00003 4.04799 R12 2.08945 -0.00001 0.00000 0.00001 0.00001 2.08946 R13 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R14 2.91501 0.00001 0.00000 0.00001 0.00001 2.91502 R15 4.40234 -0.00001 0.00000 -0.00075 -0.00075 4.40158 R16 2.10007 0.00000 0.00000 -0.00003 -0.00003 2.10004 R17 2.08941 -0.00001 0.00000 0.00003 0.00003 2.08944 R18 4.40520 -0.00002 0.00000 -0.00274 -0.00274 4.40245 R19 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R20 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R21 2.74589 0.00001 0.00000 0.00001 0.00001 2.74590 R22 2.74584 0.00001 0.00000 0.00005 0.00005 2.74589 R23 2.66725 0.00000 0.00000 0.00000 0.00000 2.66725 R24 2.66736 0.00000 0.00000 -0.00007 -0.00007 2.66728 R25 2.02811 0.00001 0.00000 0.00001 0.00001 2.02812 R26 2.64438 0.00006 0.00000 -0.00001 -0.00001 2.64438 R27 2.02814 0.00000 0.00000 -0.00001 -0.00001 2.02813 A1 2.06024 0.00000 0.00000 0.00001 0.00001 2.06025 A2 2.09693 0.00000 0.00000 0.00002 0.00002 2.09695 A3 2.10990 0.00000 0.00000 0.00001 0.00001 2.10991 A4 2.06015 0.00000 0.00000 0.00007 0.00007 2.06022 A5 2.09698 0.00000 0.00000 -0.00002 -0.00002 2.09696 A6 2.10995 0.00000 0.00000 -0.00003 -0.00003 2.10993 A7 2.09662 0.00000 0.00000 -0.00005 -0.00005 2.09657 A8 2.09417 0.00000 0.00000 0.00025 0.00025 2.09442 A9 1.70257 -0.00001 0.00000 -0.00021 -0.00021 1.70236 A10 2.01614 0.00000 0.00000 -0.00009 -0.00009 2.01605 A11 1.71184 0.00000 0.00000 0.00034 0.00034 1.71219 A12 1.66279 0.00001 0.00000 -0.00039 -0.00039 1.66240 A13 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09656 A14 2.09454 0.00000 0.00000 -0.00002 -0.00002 2.09452 A15 1.70228 -0.00001 0.00000 -0.00001 -0.00001 1.70227 A16 2.01602 0.00000 0.00000 0.00000 0.00000 2.01602 A17 1.71216 0.00000 0.00000 0.00010 0.00010 1.71226 A18 1.66228 0.00001 0.00000 -0.00002 -0.00002 1.66226 A19 1.93901 0.00000 0.00000 -0.00007 -0.00007 1.93894 A20 1.87871 0.00000 0.00000 0.00003 0.00003 1.87873 A21 1.96886 0.00000 0.00000 0.00002 0.00002 1.96889 A22 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A23 1.92722 0.00000 0.00000 -0.00007 -0.00007 1.92715 A24 1.90595 0.00000 0.00000 0.00008 0.00008 1.90603 A25 1.69750 -0.00001 0.00000 -0.00017 -0.00017 1.69733 A26 1.96883 0.00000 0.00000 0.00004 0.00004 1.96888 A27 1.87857 0.00000 0.00000 0.00012 0.00012 1.87869 A28 1.93915 0.00000 0.00000 -0.00015 -0.00015 1.93899 A29 1.90588 0.00000 0.00000 0.00013 0.00013 1.90601 A30 1.92732 0.00000 0.00000 -0.00014 -0.00014 1.92717 A31 1.83854 0.00000 0.00000 0.00001 0.00001 1.83856 A32 1.69625 0.00000 0.00000 0.00075 0.00075 1.69700 A33 2.03077 0.00000 0.00000 0.00001 0.00001 2.03078 A34 1.88614 0.00000 0.00000 -0.00002 -0.00002 1.88612 A35 1.88614 0.00000 0.00000 -0.00002 -0.00002 1.88612 A36 1.89737 0.00000 0.00000 0.00002 0.00002 1.89740 A37 1.89744 0.00000 0.00000 -0.00002 -0.00002 1.89742 A38 1.85871 0.00001 0.00000 0.00002 0.00002 1.85873 A39 1.86982 0.00000 0.00000 -0.00004 -0.00004 1.86978 A40 1.86979 0.00000 0.00000 -0.00002 -0.00002 1.86977 A41 1.77908 0.00000 0.00000 -0.00022 -0.00022 1.77886 A42 1.53346 0.00000 0.00000 -0.00027 -0.00027 1.53318 A43 1.88239 0.00000 0.00000 0.00010 0.00010 1.88249 A44 1.94710 0.00001 0.00000 0.00021 0.00021 1.94731 A45 1.90619 0.00000 0.00000 0.00002 0.00002 1.90621 A46 2.29956 0.00000 0.00000 -0.00002 -0.00002 2.29954 A47 1.77802 0.00000 0.00000 0.00067 0.00067 1.77869 A48 1.77863 0.00000 0.00000 0.00015 0.00015 1.77877 A49 1.88270 0.00000 0.00000 -0.00010 -0.00010 1.88259 A50 1.53396 0.00000 0.00000 -0.00055 -0.00055 1.53341 A51 1.90616 0.00000 0.00000 0.00002 0.00002 1.90619 A52 1.94712 0.00001 0.00000 0.00016 0.00016 1.94728 A53 2.29932 0.00000 0.00000 0.00013 0.00013 2.29945 A54 1.77865 0.00000 0.00000 0.00014 0.00014 1.77879 D1 0.00021 0.00000 0.00000 -0.00018 -0.00018 0.00004 D2 -2.95126 -0.00001 0.00000 -0.00033 -0.00033 -2.95160 D3 2.95163 0.00001 0.00000 0.00002 0.00002 2.95165 D4 0.00015 0.00000 0.00000 -0.00014 -0.00014 0.00002 D5 2.95031 0.00000 0.00000 0.00026 0.00026 2.95057 D6 -0.61855 0.00000 0.00000 0.00018 0.00018 -0.61836 D7 1.13607 0.00001 0.00000 0.00015 0.00015 1.13622 D8 0.00037 0.00000 0.00000 0.00006 0.00006 0.00043 D9 2.71470 0.00000 0.00000 -0.00002 -0.00002 2.71468 D10 -1.81387 0.00000 0.00000 -0.00005 -0.00005 -1.81391 D11 -2.95035 0.00000 0.00000 -0.00023 -0.00023 -2.95058 D12 0.61903 0.00000 0.00000 -0.00049 -0.00049 0.61853 D13 -1.13629 -0.00001 0.00000 0.00003 0.00003 -1.13625 D14 -0.00035 0.00000 0.00000 -0.00007 -0.00007 -0.00042 D15 -2.71416 0.00000 0.00000 -0.00034 -0.00034 -2.71450 D16 1.81371 0.00000 0.00000 0.00019 0.00019 1.81390 D17 -0.59002 0.00000 0.00000 0.00119 0.00119 -0.58883 D18 1.51362 0.00001 0.00000 0.00146 0.00146 1.51509 D19 -2.76504 0.00000 0.00000 0.00147 0.00147 -2.76358 D20 2.96046 0.00001 0.00000 0.00093 0.00093 2.96139 D21 -1.21908 0.00001 0.00000 0.00120 0.00120 -1.21787 D22 0.78544 0.00001 0.00000 0.00121 0.00121 0.78665 D23 1.18783 0.00000 0.00000 0.00076 0.00076 1.18859 D24 -2.99171 0.00000 0.00000 0.00103 0.00103 -2.99068 D25 -0.98719 0.00000 0.00000 0.00104 0.00104 -0.98616 D26 -1.00706 0.00001 0.00000 0.00037 0.00037 -1.00668 D27 0.99872 0.00000 0.00000 0.00043 0.00043 0.99915 D28 -2.95478 0.00000 0.00000 0.00032 0.00032 -2.95446 D29 1.12259 0.00001 0.00000 0.00035 0.00035 1.12294 D30 3.12837 0.00000 0.00000 0.00041 0.00041 3.12878 D31 -0.82513 0.00000 0.00000 0.00030 0.00030 -0.82484 D32 -3.12300 0.00001 0.00000 0.00024 0.00024 -3.12276 D33 -1.11722 0.00000 0.00000 0.00029 0.00029 -1.11692 D34 1.21247 0.00000 0.00000 0.00019 0.00019 1.21265 D35 2.76244 0.00000 0.00000 0.00042 0.00042 2.76286 D36 -1.51623 0.00000 0.00000 0.00042 0.00042 -1.51581 D37 0.58762 0.00000 0.00000 0.00055 0.00055 0.58817 D38 -0.78754 0.00000 0.00000 0.00034 0.00034 -0.78719 D39 1.21698 -0.00001 0.00000 0.00034 0.00034 1.21732 D40 -2.96236 0.00000 0.00000 0.00047 0.00047 -2.96189 D41 0.98516 0.00000 0.00000 0.00045 0.00045 0.98562 D42 2.98968 0.00000 0.00000 0.00045 0.00045 2.99013 D43 -1.18966 0.00000 0.00000 0.00058 0.00058 -1.18908 D44 1.00600 0.00000 0.00000 0.00037 0.00037 1.00637 D45 2.95362 0.00000 0.00000 0.00052 0.00052 2.95414 D46 -0.99991 0.00000 0.00000 0.00041 0.00041 -0.99950 D47 -1.12360 0.00000 0.00000 0.00036 0.00036 -1.12324 D48 0.82402 0.00000 0.00000 0.00051 0.00051 0.82453 D49 -3.12951 0.00000 0.00000 0.00040 0.00040 -3.12911 D50 3.12216 -0.00001 0.00000 0.00034 0.00034 3.12250 D51 -1.21340 0.00000 0.00000 0.00049 0.00049 -1.21291 D52 1.11625 0.00000 0.00000 0.00039 0.00039 1.11664 D53 -0.55496 0.00001 0.00000 -0.00051 -0.00051 -0.55547 D54 -2.58434 0.00000 0.00000 -0.00052 -0.00052 -2.58486 D55 1.64319 0.00001 0.00000 -0.00058 -0.00058 1.64261 D56 0.00156 0.00000 0.00000 -0.00114 -0.00114 0.00042 D57 -2.08638 -0.00001 0.00000 -0.00141 -0.00141 -2.08779 D58 2.18304 0.00000 0.00000 -0.00142 -0.00142 2.18162 D59 -2.17969 0.00000 0.00000 -0.00101 -0.00101 -2.18070 D60 2.01555 0.00000 0.00000 -0.00128 -0.00128 2.01427 D61 0.00178 0.00000 0.00000 -0.00129 -0.00129 0.00049 D62 2.08974 0.00000 0.00000 -0.00103 -0.00103 2.08871 D63 0.00180 0.00000 0.00000 -0.00130 -0.00130 0.00050 D64 -2.01196 0.00000 0.00000 -0.00131 -0.00132 -2.01328 D65 -0.44144 0.00000 0.00000 0.00067 0.00067 -0.44077 D66 0.55674 -0.00001 0.00000 -0.00078 -0.00078 0.55596 D67 -1.64153 -0.00001 0.00000 -0.00062 -0.00062 -1.64215 D68 2.58604 -0.00001 0.00000 -0.00071 -0.00071 2.58532 D69 0.43844 0.00000 0.00000 0.00146 0.00146 0.43990 D70 -2.17545 0.00000 0.00000 0.00000 0.00000 -2.17545 D71 1.88905 0.00000 0.00000 -0.00002 -0.00002 1.88903 D72 -0.15257 0.00000 0.00000 -0.00003 -0.00003 -0.15259 D73 2.17563 0.00000 0.00000 -0.00010 -0.00010 2.17553 D74 -1.88882 0.00000 0.00000 -0.00011 -0.00011 -1.88893 D75 0.15275 0.00000 0.00000 -0.00008 -0.00008 0.15267 D76 -1.89208 0.00000 0.00000 0.00011 0.00011 -1.89197 D77 2.77781 0.00000 0.00000 0.00045 0.00045 2.77826 D78 0.09626 0.00000 0.00000 0.00013 0.00013 0.09638 D79 1.89169 0.00000 0.00000 0.00013 0.00013 1.89181 D80 -0.09676 0.00000 0.00000 0.00016 0.00016 -0.09660 D81 -2.77783 0.00000 0.00000 -0.00038 -0.00038 -2.77822 D82 0.73460 0.00000 0.00000 -0.00027 -0.00027 0.73433 D83 2.51465 0.00000 0.00000 -0.00061 -0.00061 2.51405 D84 -1.22373 0.00001 0.00000 -0.00015 -0.00015 -1.22387 D85 0.00071 0.00000 0.00000 -0.00051 -0.00051 0.00020 D86 1.92051 0.00000 0.00000 -0.00038 -0.00038 1.92013 D87 -1.80815 0.00000 0.00000 0.00032 0.00032 -1.80783 D88 -1.91948 0.00000 0.00000 -0.00031 -0.00031 -1.91979 D89 0.00032 0.00000 0.00000 -0.00018 -0.00018 0.00014 D90 2.55484 0.00000 0.00000 0.00051 0.00051 2.55535 D91 1.80868 0.00000 0.00000 -0.00081 -0.00081 1.80787 D92 -2.55471 0.00000 0.00000 -0.00068 -0.00068 -2.55539 D93 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00017 D94 -0.73318 0.00000 0.00000 -0.00073 -0.00073 -0.73391 D95 -2.51294 0.00000 0.00000 -0.00068 -0.00068 -2.51362 D96 1.22596 0.00000 0.00000 -0.00135 -0.00135 1.22461 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002814 0.001800 NO RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-5.522466D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211411 0.031336 0.006491 2 6 0 -1.225270 -1.376289 0.033881 3 6 0 -0.836906 -2.055275 -1.113137 4 6 0 -0.810247 0.657442 -1.165911 5 1 0 -1.671022 0.597062 0.811565 6 1 0 -1.695625 -1.901126 0.860159 7 1 0 -1.001445 -3.128883 -1.194988 8 1 0 -0.953677 1.730085 -1.289489 9 6 0 0.277720 0.044687 -2.015181 10 1 0 0.222785 0.410602 -3.057124 11 1 0 1.253303 0.408545 -1.626839 12 6 0 0.262777 -1.497506 -1.984918 13 1 0 1.231089 -1.864651 -1.581741 14 1 0 0.200878 -1.902899 -3.011738 15 6 0 -4.218036 -0.665532 -1.116312 16 1 0 -5.262242 -0.661884 -1.453009 17 1 0 -4.055936 -0.646123 -0.030661 18 8 0 -3.549756 0.481068 -1.708019 19 8 0 -3.572400 -1.846896 -1.663046 20 6 0 -2.424894 -0.008052 -2.406328 21 1 0 -2.087873 0.689159 -3.149393 22 6 0 -2.438431 -1.407068 -2.379218 23 1 0 -2.115334 -2.138865 -3.094709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407960 0.000000 3 C 2.397449 1.388344 0.000000 4 C 1.388332 2.397458 2.713361 0.000000 5 H 1.086016 2.167395 3.381585 2.157542 0.000000 6 H 2.167400 1.086013 2.157558 3.381586 2.498782 7 H 3.387421 2.152162 1.089224 3.791261 4.284537 8 H 2.152148 3.387423 3.791265 1.089223 2.492539 9 C 2.510946 2.911496 2.542817 1.510100 3.477528 10 H 3.403895 3.852812 3.313998 2.169049 4.311383 11 H 2.980750 3.476629 3.271586 2.129001 3.812221 12 C 2.911408 2.510882 1.510103 2.542824 3.993383 13 H 3.476069 2.980341 2.128974 3.271226 4.495574 14 H 3.852990 3.403970 2.169078 3.314332 4.936746 15 C 3.284220 3.284017 3.655604 3.655919 3.434841 16 H 4.361184 4.361004 4.651952 4.652236 4.428329 17 H 2.924321 2.924034 3.676903 3.677305 2.818274 18 O 2.934222 3.447785 3.761180 2.798195 3.145059 19 O 3.448097 2.934289 2.797991 3.761428 3.963819 20 C 2.701071 3.043976 2.895716 2.142102 3.359958 21 H 3.340736 3.891451 3.639117 2.359562 3.983896 22 C 3.044041 2.701064 2.141965 2.895738 3.845328 23 H 3.891567 3.340930 2.359660 3.639073 4.789748 6 7 8 9 10 6 H 0.000000 7 H 2.492570 0.000000 8 H 4.284527 4.860122 0.000000 9 C 3.993478 3.518598 2.209872 0.000000 10 H 4.936547 4.182612 2.499927 1.105693 0.000000 11 H 4.496212 4.217083 2.594424 1.111289 1.762863 12 C 3.477458 2.209896 3.518626 1.542563 2.189087 13 H 3.811806 2.594623 4.216722 2.177695 2.893131 14 H 4.311417 2.499840 4.183027 2.189092 2.314050 15 C 3.434485 4.052252 4.052779 4.639419 4.964445 16 H 4.428005 4.930218 4.930719 5.613062 5.814545 17 H 2.817740 4.104835 4.105487 4.816235 5.346364 18 O 3.963356 4.448465 2.911158 3.864499 4.007134 19 O 3.145121 2.910736 4.448826 4.304128 4.630678 20 C 3.845192 3.637738 2.536322 2.731282 2.758444 21 H 4.789566 4.424644 2.414367 2.701447 2.329217 22 C 3.359973 2.536134 3.637820 3.101225 3.293259 23 H 3.984176 2.414503 4.424596 3.414673 3.459479 11 12 13 14 15 11 H 0.000000 12 C 2.177703 0.000000 13 H 2.273752 1.111294 0.000000 14 H 2.892805 1.105683 1.762865 0.000000 15 C 5.599093 4.639434 5.598882 4.964929 0.000000 16 H 6.605177 5.613113 6.605041 5.815104 1.097153 17 H 5.643415 4.816146 5.642986 5.346660 1.097857 18 O 4.804293 4.304282 5.326802 4.631440 1.453069 19 O 5.326888 3.864487 4.804210 4.007459 1.453060 20 C 3.782895 3.101554 4.182477 3.294183 2.304730 21 H 3.682441 3.415123 4.471576 3.460650 3.241327 22 C 4.182275 2.731332 3.782952 2.758963 2.304735 23 H 4.471204 2.701554 3.682773 2.329678 3.241315 16 17 18 19 20 16 H 0.000000 17 H 1.865073 0.000000 18 O 2.074603 2.083340 0.000000 19 O 2.074593 2.083349 2.328508 0.000000 20 C 3.063798 2.951479 1.411449 2.291416 0.000000 21 H 3.844431 3.922083 2.063483 3.293117 1.073234 22 C 3.063833 2.951454 2.291421 1.411466 1.399345 23 H 3.844436 3.922067 3.293103 2.063480 2.260545 21 22 23 21 H 0.000000 22 C 2.260582 0.000000 23 H 2.828686 1.073241 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 -0.600426 -0.704150 1.452449 2 6 0 -0.600249 0.703810 1.452581 3 6 0 -0.990411 1.356655 0.291088 4 6 0 -0.990701 -1.356706 0.290846 5 1 0 -0.138705 -1.249690 2.270149 6 1 0 -0.138385 1.249092 2.270366 7 1 0 -0.835892 2.430026 0.189072 8 1 0 -0.836430 -2.430097 0.188666 9 6 0 -2.081015 -0.771111 -0.574425 10 1 0 -2.018262 -1.156578 -1.608849 11 1 0 -3.054638 -1.136845 -0.182938 12 6 0 -2.081064 0.771452 -0.574027 13 1 0 -3.054523 1.136907 -0.181861 14 1 0 -2.018843 1.157471 -1.608268 15 6 0 2.403944 0.000034 0.328175 16 1 0 3.449515 0.000014 -0.004278 17 1 0 2.237565 0.000073 1.413352 18 8 0 1.749192 -1.164248 -0.243801 19 8 0 1.749209 1.164260 -0.243911 20 6 0 0.622554 -0.699694 -0.955887 21 1 0 0.295335 -1.414403 -1.686606 22 6 0 0.622492 0.699651 -0.955870 23 1 0 0.295308 1.414284 -1.686689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533471 1.0814419 0.9942997 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 382.1419409079 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 -0.000003 -0.000031 Ang= 0.01 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) = -0.615376868922E-02 A.U. after 12 cycles NFock= 11 Conv=0.88D-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 -0.000008656 -0.000018578 0.000009575 2 6 -0.000009330 0.000018494 0.000007335 3 6 0.000002459 -0.000006969 -0.000016880 4 6 0.000003538 0.000007675 -0.000015605 5 1 0.000001512 -0.000000132 0.000001054 6 1 0.000000405 0.000000153 0.000000377 7 1 0.000001417 -0.000000528 0.000000248 8 1 0.000000498 0.000000314 0.000000096 9 6 0.000000957 0.000000732 0.000000214 10 1 -0.000000646 -0.000001710 0.000001065 11 1 0.000000304 0.000000746 -0.000001058 12 6 -0.000000639 0.000000796 0.000002216 13 1 0.000000518 -0.000001845 -0.000002559 14 1 -0.000004039 0.000001972 -0.000000648 15 6 0.000000632 -0.000000385 0.000001592 16 1 0.000000063 -0.000000074 -0.000000279 17 1 -0.000000237 0.000000029 0.000000007 18 8 -0.000001414 -0.000000422 -0.000000983 19 8 -0.000001238 0.000000358 0.000002345 20 6 0.000001755 0.000014360 0.000003209 21 1 0.000005390 0.000001377 0.000002721 22 6 -0.000002839 -0.000014532 -0.000000760 23 1 0.000009589 -0.000001830 0.000006717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018578 RMS 0.000005813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013988 RMS 0.000002248 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07538 0.00098 0.00185 0.00247 0.00486 Eigenvalues --- 0.00629 0.00938 0.01053 0.01213 0.01531 Eigenvalues --- 0.01634 0.01723 0.02007 0.02102 0.02248 Eigenvalues --- 0.02502 0.02584 0.02868 0.03060 0.03106 Eigenvalues --- 0.03199 0.03472 0.04031 0.04343 0.05151 Eigenvalues --- 0.05273 0.05540 0.05657 0.05723 0.06043 Eigenvalues --- 0.07034 0.07625 0.08509 0.08888 0.09154 Eigenvalues --- 0.10246 0.10360 0.10477 0.12119 0.18614 Eigenvalues --- 0.22405 0.22582 0.22815 0.23482 0.23895 Eigenvalues --- 0.25121 0.25235 0.25564 0.26405 0.26589 Eigenvalues --- 0.26754 0.27587 0.28129 0.29844 0.30029 Eigenvalues --- 0.30542 0.32271 0.33226 0.35825 0.42025 Eigenvalues --- 0.51782 0.52666 0.59044 Eigenvectors required to have negative eigenvalues: R8 R11 D92 D90 R1 1 -0.55628 -0.55554 0.14270 -0.14127 -0.13817 R26 R4 D81 D77 R2 1 0.12923 0.11761 0.11556 -0.11499 0.11295 RFO step: Lambda0=1.653826701D-09 Lambda=-1.73461107D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017372 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66066 -0.00001 0.00000 -0.00003 -0.00003 2.66063 R2 2.62357 0.00001 0.00000 0.00003 0.00003 2.62360 R3 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R4 2.62359 0.00001 0.00000 0.00001 0.00001 2.62360 R5 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R6 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R7 2.85368 0.00000 0.00000 -0.00001 -0.00001 2.85368 R8 4.04773 -0.00001 0.00000 0.00013 0.00013 4.04786 R9 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R10 2.85368 0.00000 0.00000 0.00000 0.00000 2.85368 R11 4.04799 -0.00001 0.00000 -0.00016 -0.00016 4.04782 R12 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R13 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R14 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R15 4.40158 0.00000 0.00000 -0.00004 -0.00004 4.40154 R16 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R17 2.08944 0.00000 0.00000 0.00002 0.00002 2.08945 R18 4.40245 0.00000 0.00000 -0.00093 -0.00093 4.40153 R19 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R20 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R21 2.74590 0.00000 0.00000 -0.00001 -0.00001 2.74589 R22 2.74589 0.00000 0.00000 0.00001 0.00001 2.74589 R23 2.66725 0.00000 0.00000 0.00001 0.00001 2.66726 R24 2.66728 0.00000 0.00000 -0.00002 -0.00002 2.66726 R25 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R26 2.64438 0.00001 0.00000 0.00002 0.00002 2.64440 R27 2.02813 0.00000 0.00000 -0.00001 -0.00001 2.02812 A1 2.06025 0.00000 0.00000 0.00000 0.00000 2.06024 A2 2.09695 0.00000 0.00000 0.00002 0.00002 2.09696 A3 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A4 2.06022 0.00000 0.00000 0.00002 0.00002 2.06024 A5 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A6 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A7 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09655 A8 2.09442 0.00000 0.00000 0.00008 0.00008 2.09449 A9 1.70236 0.00000 0.00000 -0.00009 -0.00009 1.70227 A10 2.01605 0.00000 0.00000 -0.00002 -0.00002 2.01603 A11 1.71219 0.00000 0.00000 0.00009 0.00009 1.71227 A12 1.66240 0.00000 0.00000 -0.00010 -0.00010 1.66229 A13 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A14 2.09452 0.00000 0.00000 -0.00003 -0.00003 2.09449 A15 1.70227 0.00000 0.00000 0.00001 0.00001 1.70228 A16 2.01602 0.00000 0.00000 0.00001 0.00001 2.01603 A17 1.71226 0.00000 0.00000 0.00001 0.00001 1.71227 A18 1.66226 0.00000 0.00000 0.00004 0.00004 1.66230 A19 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A20 1.87873 0.00000 0.00000 0.00000 0.00000 1.87874 A21 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A22 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A23 1.92715 0.00000 0.00000 -0.00002 -0.00002 1.92713 A24 1.90603 0.00000 0.00000 0.00002 0.00002 1.90605 A25 1.69733 0.00000 0.00000 -0.00013 -0.00013 1.69720 A26 1.96888 0.00000 0.00000 0.00001 0.00001 1.96889 A27 1.87869 0.00000 0.00000 0.00005 0.00005 1.87874 A28 1.93899 0.00000 0.00000 -0.00005 -0.00005 1.93894 A29 1.90601 0.00000 0.00000 0.00004 0.00004 1.90605 A30 1.92717 0.00000 0.00000 -0.00004 -0.00004 1.92713 A31 1.83856 0.00000 0.00000 0.00000 0.00000 1.83855 A32 1.69700 0.00000 0.00000 0.00020 0.00020 1.69721 A33 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A34 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A35 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A36 1.89740 0.00000 0.00000 0.00001 0.00001 1.89741 A37 1.89742 0.00000 0.00000 -0.00001 -0.00001 1.89741 A38 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A39 1.86978 0.00000 0.00000 0.00000 0.00000 1.86978 A40 1.86977 0.00000 0.00000 0.00000 0.00000 1.86978 A41 1.77886 0.00000 0.00000 0.00002 0.00002 1.77888 A42 1.53318 0.00000 0.00000 -0.00004 -0.00004 1.53314 A43 1.88249 0.00000 0.00000 0.00005 0.00005 1.88255 A44 1.94731 0.00000 0.00000 0.00001 0.00001 1.94732 A45 1.90621 0.00000 0.00000 -0.00002 -0.00002 1.90620 A46 2.29954 0.00000 0.00000 -0.00001 -0.00001 2.29954 A47 1.77869 0.00000 0.00000 0.00018 0.00018 1.77888 A48 1.77877 0.00000 0.00000 0.00010 0.00010 1.77887 A49 1.88259 0.00000 0.00000 -0.00005 -0.00005 1.88254 A50 1.53341 0.00000 0.00000 -0.00026 -0.00026 1.53314 A51 1.90619 0.00000 0.00000 0.00001 0.00001 1.90620 A52 1.94728 0.00000 0.00000 0.00005 0.00005 1.94732 A53 2.29945 0.00000 0.00000 0.00008 0.00008 2.29953 A54 1.77879 0.00000 0.00000 0.00009 0.00009 1.77888 D1 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -2.95160 0.00000 0.00000 -0.00007 -0.00007 -2.95166 D3 2.95165 0.00000 0.00000 0.00002 0.00002 2.95167 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 2.95057 0.00000 0.00000 0.00006 0.00006 2.95063 D6 -0.61836 0.00000 0.00000 -0.00001 -0.00001 -0.61838 D7 1.13622 0.00000 0.00000 0.00004 0.00004 1.13626 D8 0.00043 0.00000 0.00000 0.00000 0.00000 0.00044 D9 2.71468 0.00000 0.00000 -0.00007 -0.00007 2.71462 D10 -1.81391 0.00000 0.00000 -0.00002 -0.00002 -1.81393 D11 -2.95058 0.00000 0.00000 -0.00004 -0.00004 -2.95062 D12 0.61853 0.00000 0.00000 -0.00016 -0.00016 0.61837 D13 -1.13625 0.00000 0.00000 0.00000 0.00000 -1.13625 D14 -0.00042 0.00000 0.00000 -0.00001 -0.00001 -0.00043 D15 -2.71450 0.00000 0.00000 -0.00012 -0.00012 -2.71462 D16 1.81390 0.00000 0.00000 0.00004 0.00004 1.81394 D17 -0.58883 0.00000 0.00000 0.00040 0.00040 -0.58843 D18 1.51509 0.00000 0.00000 0.00049 0.00049 1.51558 D19 -2.76358 0.00000 0.00000 0.00049 0.00049 -2.76309 D20 2.96139 0.00000 0.00000 0.00029 0.00029 2.96169 D21 -1.21787 0.00000 0.00000 0.00038 0.00038 -1.21750 D22 0.78665 0.00000 0.00000 0.00038 0.00038 0.78702 D23 1.18859 0.00000 0.00000 0.00025 0.00025 1.18884 D24 -2.99068 0.00000 0.00000 0.00034 0.00034 -2.99034 D25 -0.98616 0.00000 0.00000 0.00033 0.00033 -0.98582 D26 -1.00668 0.00000 0.00000 0.00014 0.00014 -1.00654 D27 0.99915 0.00000 0.00000 0.00018 0.00018 0.99933 D28 -2.95446 0.00000 0.00000 0.00014 0.00014 -2.95432 D29 1.12294 0.00000 0.00000 0.00012 0.00012 1.12307 D30 3.12878 0.00000 0.00000 0.00016 0.00016 3.12894 D31 -0.82484 0.00000 0.00000 0.00013 0.00013 -0.82471 D32 -3.12276 0.00000 0.00000 0.00010 0.00010 -3.12266 D33 -1.11692 0.00000 0.00000 0.00013 0.00013 -1.11679 D34 1.21265 0.00000 0.00000 0.00010 0.00010 1.21275 D35 2.76286 0.00000 0.00000 0.00023 0.00023 2.76310 D36 -1.51581 0.00000 0.00000 0.00024 0.00024 -1.51557 D37 0.58817 0.00000 0.00000 0.00026 0.00026 0.58843 D38 -0.78719 0.00000 0.00000 0.00016 0.00016 -0.78703 D39 1.21732 0.00000 0.00000 0.00017 0.00017 1.21749 D40 -2.96189 0.00000 0.00000 0.00019 0.00019 -2.96170 D41 0.98562 0.00000 0.00000 0.00020 0.00020 0.98582 D42 2.99013 0.00000 0.00000 0.00021 0.00021 2.99034 D43 -1.18908 0.00000 0.00000 0.00023 0.00023 -1.18885 D44 1.00637 0.00000 0.00000 0.00017 0.00017 1.00654 D45 2.95414 0.00000 0.00000 0.00017 0.00017 2.95431 D46 -0.99950 0.00000 0.00000 0.00016 0.00016 -0.99934 D47 -1.12324 0.00000 0.00000 0.00017 0.00017 -1.12307 D48 0.82453 0.00000 0.00000 0.00017 0.00017 0.82470 D49 -3.12911 0.00000 0.00000 0.00016 0.00016 -3.12895 D50 3.12250 0.00000 0.00000 0.00015 0.00015 3.12265 D51 -1.21291 0.00000 0.00000 0.00015 0.00015 -1.21276 D52 1.11664 0.00000 0.00000 0.00014 0.00014 1.11678 D53 -0.55547 0.00000 0.00000 -0.00017 -0.00017 -0.55564 D54 -2.58486 0.00000 0.00000 -0.00018 -0.00018 -2.58503 D55 1.64261 0.00000 0.00000 -0.00019 -0.00019 1.64242 D56 0.00042 0.00000 0.00000 -0.00043 -0.00043 0.00000 D57 -2.08779 0.00000 0.00000 -0.00052 -0.00052 -2.08831 D58 2.18162 0.00000 0.00000 -0.00051 -0.00051 2.18111 D59 -2.18070 0.00000 0.00000 -0.00041 -0.00041 -2.18111 D60 2.01427 0.00000 0.00000 -0.00050 -0.00050 2.01377 D61 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D62 2.08871 0.00000 0.00000 -0.00041 -0.00041 2.08830 D63 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D64 -2.01328 0.00000 0.00000 -0.00050 -0.00050 -2.01378 D65 -0.44077 0.00000 0.00000 0.00028 0.00028 -0.44048 D66 0.55596 0.00000 0.00000 -0.00030 -0.00030 0.55566 D67 -1.64215 0.00000 0.00000 -0.00025 -0.00025 -1.64240 D68 2.58532 0.00000 0.00000 -0.00027 -0.00027 2.58505 D69 0.43990 0.00000 0.00000 0.00057 0.00057 0.44047 D70 -2.17545 0.00000 0.00000 -0.00006 -0.00006 -2.17551 D71 1.88903 0.00000 0.00000 -0.00007 -0.00007 1.88896 D72 -0.15259 0.00000 0.00000 -0.00006 -0.00006 -0.15266 D73 2.17553 0.00000 0.00000 -0.00003 -0.00003 2.17551 D74 -1.88893 0.00000 0.00000 -0.00003 -0.00003 -1.88897 D75 0.15267 0.00000 0.00000 -0.00002 -0.00002 0.15265 D76 -1.89197 0.00000 0.00000 0.00006 0.00006 -1.89190 D77 2.77826 0.00000 0.00000 0.00010 0.00010 2.77836 D78 0.09638 0.00000 0.00000 0.00013 0.00013 0.09651 D79 1.89181 0.00000 0.00000 0.00009 0.00009 1.89191 D80 -0.09660 0.00000 0.00000 0.00010 0.00010 -0.09650 D81 -2.77822 0.00000 0.00000 -0.00015 -0.00015 -2.77836 D82 0.73433 0.00000 0.00000 -0.00012 -0.00012 0.73421 D83 2.51405 0.00000 0.00000 -0.00011 -0.00011 2.51394 D84 -1.22387 0.00000 0.00000 -0.00015 -0.00015 -1.22402 D85 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D86 1.92013 0.00000 0.00000 -0.00010 -0.00010 1.92003 D87 -1.80783 0.00000 0.00000 0.00019 0.00019 -1.80765 D88 -1.91979 0.00000 0.00000 -0.00024 -0.00024 -1.92003 D89 0.00014 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D90 2.55535 0.00000 0.00000 0.00015 0.00015 2.55550 D91 1.80787 0.00000 0.00000 -0.00021 -0.00021 1.80766 D92 -2.55539 0.00000 0.00000 -0.00011 -0.00011 -2.55550 D93 -0.00017 0.00000 0.00000 0.00018 0.00018 0.00001 D94 -0.73391 0.00000 0.00000 -0.00029 -0.00029 -0.73420 D95 -2.51362 0.00000 0.00000 -0.00030 -0.00030 -2.51392 D96 1.22461 0.00000 0.00000 -0.00059 -0.00059 1.22402 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001015 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-7.846123D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3883 -DE/DX = 0.0 ! ! R5 R(2,6) 1.086 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0892 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5101 -DE/DX = 0.0 ! ! R8 R(3,22) 2.142 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0892 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,20) 2.1421 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1057 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1113 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5426 -DE/DX = 0.0 ! ! R15 R(10,21) 2.3292 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1113 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1057 -DE/DX = 0.0 ! ! R18 R(14,23) 2.3297 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0972 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0979 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4531 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4531 -DE/DX = 0.0 ! ! R23 R(18,20) 1.4114 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4115 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0732 -DE/DX = 0.0 ! ! R26 R(20,22) 1.3993 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0435 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1462 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.889 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0421 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.1469 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.8899 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.1243 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.0012 -DE/DX = 0.0 ! ! A9 A(2,3,22) 97.5381 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.5111 -DE/DX = 0.0 ! ! A11 A(7,3,22) 98.101 -DE/DX = 0.0 ! ! A12 A(12,3,22) 95.2483 -DE/DX = 0.0 ! ! A13 A(1,4,8) 120.1239 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.0072 -DE/DX = 0.0 ! ! A15 A(1,4,20) 97.5327 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.5094 -DE/DX = 0.0 ! ! A17 A(8,4,20) 98.1051 -DE/DX = 0.0 ! ! A18 A(9,4,20) 95.2404 -DE/DX = 0.0 ! ! A19 A(4,9,10) 111.0933 -DE/DX = 0.0 ! ! A20 A(4,9,11) 107.6436 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.809 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3411 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4178 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2075 -DE/DX = 0.0 ! ! A25 A(9,10,21) 97.2498 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.8083 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.641 -DE/DX = 0.0 ! ! A28 A(3,12,14) 111.096 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2065 -DE/DX = 0.0 ! ! A30 A(9,12,14) 110.4188 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.3416 -DE/DX = 0.0 ! ! A32 A(12,14,23) 97.231 -DE/DX = 0.0 ! ! A33 A(16,15,17) 116.3554 -DE/DX = 0.0 ! ! A34 A(16,15,18) 108.0667 -DE/DX = 0.0 ! ! A35 A(16,15,19) 108.0665 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.713 -DE/DX = 0.0 ! ! A37 A(17,15,19) 108.7142 -DE/DX = 0.0 ! ! A38 A(18,15,19) 106.4975 -DE/DX = 0.0 ! ! A39 A(15,18,20) 107.1303 -DE/DX = 0.0 ! ! A40 A(15,19,22) 107.1301 -DE/DX = 0.0 ! ! A41 A(4,20,18) 101.9214 -DE/DX = 0.0 ! ! A42 A(4,20,21) 87.845 -DE/DX = 0.0 ! ! A43 A(4,20,22) 107.8589 -DE/DX = 0.0 ! ! A44 A(18,20,21) 111.5728 -DE/DX = 0.0 ! ! A45 A(18,20,22) 109.2179 -DE/DX = 0.0 ! ! A46 A(21,20,22) 131.754 -DE/DX = 0.0 ! ! A47 A(10,21,20) 101.9116 -DE/DX = 0.0 ! ! A48 A(3,22,19) 101.9161 -DE/DX = 0.0 ! ! A49 A(3,22,20) 107.8647 -DE/DX = 0.0 ! ! A50 A(3,22,23) 87.8578 -DE/DX = 0.0 ! ! A51 A(19,22,20) 109.2165 -DE/DX = 0.0 ! ! A52 A(19,22,23) 111.5708 -DE/DX = 0.0 ! ! A53 A(20,22,23) 131.7491 -DE/DX = 0.0 ! ! A54 A(14,23,22) 101.9174 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.002 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -169.114 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 169.1169 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0009 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 169.0551 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -35.4297 -DE/DX = 0.0 ! ! D7 D(2,1,4,20) 65.1007 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0248 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 155.54 -DE/DX = 0.0 ! ! D10 D(5,1,4,20) -103.9296 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -169.0555 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 35.4392 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) -65.1024 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -0.024 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -155.5293 -DE/DX = 0.0 ! ! D16 D(6,2,3,22) 103.9291 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -33.7374 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 86.8081 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -158.3412 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 169.6754 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -69.7791 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 45.0716 -DE/DX = 0.0 ! ! D23 D(22,3,12,9) 68.1013 -DE/DX = 0.0 ! ! D24 D(22,3,12,13) -171.3532 -DE/DX = 0.0 ! ! D25 D(22,3,12,14) -56.5026 -DE/DX = 0.0 ! ! D26 D(2,3,22,19) -57.6786 -DE/DX = 0.0 ! ! D27 D(2,3,22,20) 57.2472 -DE/DX = 0.0 ! ! D28 D(2,3,22,23) -169.2781 -DE/DX = 0.0 ! ! D29 D(7,3,22,19) 64.3398 -DE/DX = 0.0 ! ! D30 D(7,3,22,20) 179.2657 -DE/DX = 0.0 ! ! D31 D(7,3,22,23) -47.2596 -DE/DX = 0.0 ! ! D32 D(12,3,22,19) -178.9207 -DE/DX = 0.0 ! ! D33 D(12,3,22,20) -63.9949 -DE/DX = 0.0 ! ! D34 D(12,3,22,23) 69.4798 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 158.3003 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -86.8495 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 33.6994 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -45.1028 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 69.7474 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -169.7038 -DE/DX = 0.0 ! ! D41 D(20,4,9,10) 56.4716 -DE/DX = 0.0 ! ! D42 D(20,4,9,11) 171.3218 -DE/DX = 0.0 ! ! D43 D(20,4,9,12) -68.1293 -DE/DX = 0.0 ! ! D44 D(1,4,20,18) 57.6606 -DE/DX = 0.0 ! ! D45 D(1,4,20,21) 169.2596 -DE/DX = 0.0 ! ! D46 D(1,4,20,22) -57.267 -DE/DX = 0.0 ! ! D47 D(8,4,20,18) -64.357 -DE/DX = 0.0 ! ! D48 D(8,4,20,21) 47.242 -DE/DX = 0.0 ! ! D49 D(8,4,20,22) -179.2846 -DE/DX = 0.0 ! ! D50 D(9,4,20,18) 178.9062 -DE/DX = 0.0 ! ! D51 D(9,4,20,21) -69.4947 -DE/DX = 0.0 ! ! D52 D(9,4,20,22) 63.9787 -DE/DX = 0.0 ! ! D53 D(4,9,10,21) -31.826 -DE/DX = 0.0 ! ! D54 D(11,9,10,21) -148.1015 -DE/DX = 0.0 ! ! D55 D(12,9,10,21) 94.1146 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) 0.0243 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -119.6213 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 124.9976 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -124.9452 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 115.4092 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0281 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 119.6743 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0287 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -115.3524 -DE/DX = 0.0 ! ! D65 D(9,10,21,20) -25.2541 -DE/DX = 0.0 ! ! D66 D(3,12,14,23) 31.8542 -DE/DX = 0.0 ! ! D67 D(9,12,14,23) -94.0882 -DE/DX = 0.0 ! ! D68 D(13,12,14,23) 148.1282 -DE/DX = 0.0 ! ! D69 D(12,14,23,22) 25.2042 -DE/DX = 0.0 ! ! D70 D(16,15,18,20) -124.6441 -DE/DX = 0.0 ! ! D71 D(17,15,18,20) 108.2334 -DE/DX = 0.0 ! ! D72 D(19,15,18,20) -8.7429 -DE/DX = 0.0 ! ! D73 D(16,15,19,22) 124.6489 -DE/DX = 0.0 ! ! D74 D(17,15,19,22) -108.228 -DE/DX = 0.0 ! ! D75 D(18,15,19,22) 8.7475 -DE/DX = 0.0 ! ! D76 D(15,18,20,4) -108.4018 -DE/DX = 0.0 ! ! D77 D(15,18,20,21) 159.1827 -DE/DX = 0.0 ! ! D78 D(15,18,20,22) 5.5223 -DE/DX = 0.0 ! ! D79 D(15,19,22,3) 108.3929 -DE/DX = 0.0 ! ! D80 D(15,19,22,20) -5.5346 -DE/DX = 0.0 ! ! D81 D(15,19,22,23) -159.1801 -DE/DX = 0.0 ! ! D82 D(4,20,21,10) 42.0738 -DE/DX = 0.0 ! ! D83 D(18,20,21,10) 144.0443 -DE/DX = 0.0 ! ! D84 D(22,20,21,10) -70.1227 -DE/DX = 0.0 ! ! D85 D(4,20,22,3) 0.0117 -DE/DX = 0.0 ! ! D86 D(4,20,22,19) 110.0156 -DE/DX = 0.0 ! ! D87 D(4,20,22,23) -103.5812 -DE/DX = 0.0 ! ! D88 D(18,20,22,3) -109.9961 -DE/DX = 0.0 ! ! D89 D(18,20,22,19) 0.0078 -DE/DX = 0.0 ! ! D90 D(18,20,22,23) 146.4109 -DE/DX = 0.0 ! ! D91 D(21,20,22,3) 103.5831 -DE/DX = 0.0 ! ! D92 D(21,20,22,19) -146.413 -DE/DX = 0.0 ! ! D93 D(21,20,22,23) -0.0098 -DE/DX = 0.0 ! ! D94 D(3,22,23,14) -42.05 -DE/DX = 0.0 ! ! D95 D(19,22,23,14) -144.0198 -DE/DX = 0.0 ! ! D96 D(20,22,23,14) 70.1651 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211411 0.031336 0.006491 2 6 0 -1.225270 -1.376289 0.033881 3 6 0 -0.836906 -2.055275 -1.113137 4 6 0 -0.810247 0.657442 -1.165911 5 1 0 -1.671022 0.597062 0.811565 6 1 0 -1.695625 -1.901126 0.860159 7 1 0 -1.001445 -3.128883 -1.194988 8 1 0 -0.953677 1.730085 -1.289489 9 6 0 0.277720 0.044687 -2.015181 10 1 0 0.222785 0.410602 -3.057124 11 1 0 1.253303 0.408545 -1.626839 12 6 0 0.262777 -1.497506 -1.984918 13 1 0 1.231089 -1.864651 -1.581741 14 1 0 0.200878 -1.902899 -3.011738 15 6 0 -4.218036 -0.665532 -1.116312 16 1 0 -5.262242 -0.661884 -1.453009 17 1 0 -4.055936 -0.646123 -0.030661 18 8 0 -3.549756 0.481068 -1.708019 19 8 0 -3.572400 -1.846896 -1.663046 20 6 0 -2.424894 -0.008052 -2.406328 21 1 0 -2.087873 0.689159 -3.149393 22 6 0 -2.438431 -1.407068 -2.379218 23 1 0 -2.115334 -2.138865 -3.094709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407960 0.000000 3 C 2.397449 1.388344 0.000000 4 C 1.388332 2.397458 2.713361 0.000000 5 H 1.086016 2.167395 3.381585 2.157542 0.000000 6 H 2.167400 1.086013 2.157558 3.381586 2.498782 7 H 3.387421 2.152162 1.089224 3.791261 4.284537 8 H 2.152148 3.387423 3.791265 1.089223 2.492539 9 C 2.510946 2.911496 2.542817 1.510100 3.477528 10 H 3.403895 3.852812 3.313998 2.169049 4.311383 11 H 2.980750 3.476629 3.271586 2.129001 3.812221 12 C 2.911408 2.510882 1.510103 2.542824 3.993383 13 H 3.476069 2.980341 2.128974 3.271226 4.495574 14 H 3.852990 3.403970 2.169078 3.314332 4.936746 15 C 3.284220 3.284017 3.655604 3.655919 3.434841 16 H 4.361184 4.361004 4.651952 4.652236 4.428329 17 H 2.924321 2.924034 3.676903 3.677305 2.818274 18 O 2.934222 3.447785 3.761180 2.798195 3.145059 19 O 3.448097 2.934289 2.797991 3.761428 3.963819 20 C 2.701071 3.043976 2.895716 2.142102 3.359958 21 H 3.340736 3.891451 3.639117 2.359562 3.983896 22 C 3.044041 2.701064 2.141965 2.895738 3.845328 23 H 3.891567 3.340930 2.359660 3.639073 4.789748 6 7 8 9 10 6 H 0.000000 7 H 2.492570 0.000000 8 H 4.284527 4.860122 0.000000 9 C 3.993478 3.518598 2.209872 0.000000 10 H 4.936547 4.182612 2.499927 1.105693 0.000000 11 H 4.496212 4.217083 2.594424 1.111289 1.762863 12 C 3.477458 2.209896 3.518626 1.542563 2.189087 13 H 3.811806 2.594623 4.216722 2.177695 2.893131 14 H 4.311417 2.499840 4.183027 2.189092 2.314050 15 C 3.434485 4.052252 4.052779 4.639419 4.964445 16 H 4.428005 4.930218 4.930719 5.613062 5.814545 17 H 2.817740 4.104835 4.105487 4.816235 5.346364 18 O 3.963356 4.448465 2.911158 3.864499 4.007134 19 O 3.145121 2.910736 4.448826 4.304128 4.630678 20 C 3.845192 3.637738 2.536322 2.731282 2.758444 21 H 4.789566 4.424644 2.414367 2.701447 2.329217 22 C 3.359973 2.536134 3.637820 3.101225 3.293259 23 H 3.984176 2.414503 4.424596 3.414673 3.459479 11 12 13 14 15 11 H 0.000000 12 C 2.177703 0.000000 13 H 2.273752 1.111294 0.000000 14 H 2.892805 1.105683 1.762865 0.000000 15 C 5.599093 4.639434 5.598882 4.964929 0.000000 16 H 6.605177 5.613113 6.605041 5.815104 1.097153 17 H 5.643415 4.816146 5.642986 5.346660 1.097857 18 O 4.804293 4.304282 5.326802 4.631440 1.453069 19 O 5.326888 3.864487 4.804210 4.007459 1.453060 20 C 3.782895 3.101554 4.182477 3.294183 2.304730 21 H 3.682441 3.415123 4.471576 3.460650 3.241327 22 C 4.182275 2.731332 3.782952 2.758963 2.304735 23 H 4.471204 2.701554 3.682773 2.329678 3.241315 16 17 18 19 20 16 H 0.000000 17 H 1.865073 0.000000 18 O 2.074603 2.083340 0.000000 19 O 2.074593 2.083349 2.328508 0.000000 20 C 3.063798 2.951479 1.411449 2.291416 0.000000 21 H 3.844431 3.922083 2.063483 3.293117 1.073234 22 C 3.063833 2.951454 2.291421 1.411466 1.399345 23 H 3.844436 3.922067 3.293103 2.063480 2.260545 21 22 23 21 H 0.000000 22 C 2.260582 0.000000 23 H 2.828686 1.073241 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 -0.600426 -0.704150 1.452449 2 6 0 -0.600249 0.703810 1.452581 3 6 0 -0.990411 1.356655 0.291088 4 6 0 -0.990701 -1.356706 0.290846 5 1 0 -0.138705 -1.249690 2.270149 6 1 0 -0.138385 1.249092 2.270366 7 1 0 -0.835892 2.430026 0.189072 8 1 0 -0.836430 -2.430097 0.188666 9 6 0 -2.081015 -0.771111 -0.574425 10 1 0 -2.018262 -1.156578 -1.608849 11 1 0 -3.054638 -1.136845 -0.182938 12 6 0 -2.081064 0.771452 -0.574027 13 1 0 -3.054523 1.136907 -0.181861 14 1 0 -2.018843 1.157471 -1.608268 15 6 0 2.403944 0.000034 0.328175 16 1 0 3.449515 0.000014 -0.004278 17 1 0 2.237565 0.000073 1.413352 18 8 0 1.749192 -1.164248 -0.243801 19 8 0 1.749209 1.164260 -0.243911 20 6 0 0.622554 -0.699694 -0.955887 21 1 0 0.295335 -1.414403 -1.686606 22 6 0 0.622492 0.699651 -0.955870 23 1 0 0.295308 1.414284 -1.686689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533471 1.0814419 0.9942997 ********************************************************************** 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 -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 1 1 C 1S 0.07833 0.31891 -0.02256 0.34720 -0.26112 2 1PX 0.00693 -0.04181 -0.00276 0.00626 -0.03272 3 1PY 0.01519 0.05629 0.01636 0.08245 -0.06031 4 1PZ -0.03269 -0.10650 0.01277 0.00628 -0.00110 5 2 C 1S 0.07833 0.31891 0.02255 0.34726 -0.26103 6 1PX 0.00692 -0.04183 0.00277 0.00623 -0.03271 7 1PY -0.01518 -0.05626 0.01637 -0.08241 0.06037 8 1PZ -0.03270 -0.10651 -0.01277 0.00624 -0.00112 9 3 C 1S 0.07848 0.34277 0.04739 0.07201 -0.02299 10 1PX 0.01942 -0.03426 0.01569 0.03915 -0.12765 11 1PY -0.02806 -0.10655 0.00220 -0.03782 0.01321 12 1PZ -0.00058 0.01495 -0.00397 0.14885 -0.11341 13 4 C 1S 0.07847 0.34277 -0.04739 0.07187 -0.02314 14 1PX 0.01942 -0.03422 -0.01568 0.03917 -0.12764 15 1PY 0.02806 0.10655 0.00219 0.03779 -0.01316 16 1PZ -0.00057 0.01496 0.00397 0.14887 -0.11345 17 5 H 1S 0.02534 0.09112 -0.01099 0.14474 -0.11120 18 6 H 1S 0.02534 0.09111 0.01099 0.14477 -0.11115 19 7 H 1S 0.02764 0.10993 0.02649 0.00903 -0.00928 20 8 H 1S 0.02763 0.10993 -0.02649 0.00897 -0.00935 21 9 C 1S 0.05196 0.35854 -0.01637 -0.16225 0.36136 22 1PX 0.01963 0.06176 -0.00806 0.01086 -0.05267 23 1PY 0.00818 0.05600 0.01025 -0.02742 0.06890 24 1PZ 0.00953 0.05337 -0.00312 0.05525 -0.03080 25 10 H 1S 0.02106 0.13601 -0.00917 -0.09983 0.16257 26 11 H 1S 0.01688 0.13860 -0.00628 -0.06363 0.16934 27 12 C 1S 0.05196 0.35854 0.01636 -0.16214 0.36144 28 1PX 0.01963 0.06177 0.00807 0.01089 -0.05265 29 1PY -0.00819 -0.05603 0.01025 0.02746 -0.06884 30 1PZ 0.00952 0.05333 0.00312 0.05528 -0.03081 31 13 H 1S 0.01688 0.13862 0.00628 -0.06356 0.16937 32 14 H 1S 0.02105 0.13600 0.00916 -0.09976 0.16263 33 15 C 1S 0.32743 -0.12254 0.00003 0.32589 0.30489 34 1PX -0.15187 0.02441 -0.00001 0.02602 0.03260 35 1PY -0.00001 0.00001 0.24857 -0.00001 -0.00001 36 1PZ -0.11810 0.03799 -0.00002 0.03216 0.00049 37 16 H 1S 0.09841 -0.04772 0.00001 0.15055 0.14907 38 17 H 1S 0.10655 -0.03309 0.00001 0.16315 0.12533 39 18 O 1S 0.46981 -0.14656 -0.62342 0.04739 0.07254 40 1PX -0.06624 -0.03277 0.06257 0.16031 0.15759 41 1PY 0.21022 -0.05235 -0.08799 0.04664 0.05141 42 1PZ -0.02416 -0.00929 0.02667 0.13814 0.10537 43 19 O 1S 0.46978 -0.14653 0.62344 0.04735 0.07250 44 1PX -0.06624 -0.03277 -0.06256 0.16029 0.15758 45 1PY -0.21022 0.05235 -0.08801 -0.04662 -0.05140 46 1PZ -0.02413 -0.00930 -0.02664 0.13813 0.10536 47 20 C 1S 0.29773 0.08225 -0.15945 -0.34019 -0.26032 48 1PX 0.13708 -0.09794 -0.12177 0.00285 -0.00098 49 1PY 0.07175 0.01742 0.11267 -0.07175 -0.05840 50 1PZ 0.09575 -0.00357 -0.07639 0.05882 0.00779 51 21 H 1S 0.07466 0.05560 -0.06660 -0.15766 -0.09790 52 22 C 1S 0.29772 0.08227 0.15946 -0.34017 -0.26029 53 1PX 0.13708 -0.09793 0.12178 0.00282 -0.00101 54 1PY -0.07175 -0.01742 0.11267 0.07176 0.05842 55 1PZ 0.09574 -0.00356 0.07638 0.05883 0.00780 56 23 H 1S 0.07465 0.05560 0.06660 -0.15764 -0.09787 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 1 1 C 1S 0.22649 -0.04023 -0.13049 0.27366 -0.19908 2 1PX -0.03162 0.01984 0.01666 0.02369 -0.07302 3 1PY -0.16124 -0.00338 0.08819 -0.18280 -0.22223 4 1PZ -0.09487 -0.00557 0.01032 -0.01483 -0.21606 5 2 C 1S -0.22646 -0.04018 0.13051 -0.27367 -0.19912 6 1PX 0.03159 0.01985 -0.01663 -0.02375 -0.07298 7 1PY -0.16127 0.00341 0.08817 -0.18281 0.22226 8 1PZ 0.09484 -0.00558 -0.01028 0.01481 -0.21602 9 3 C 1S -0.45038 -0.01731 0.08674 -0.05586 0.36695 10 1PX 0.02344 0.03109 -0.02985 -0.18352 0.01679 11 1PY -0.01794 -0.00425 -0.00683 0.00339 0.13521 12 1PZ -0.01945 -0.02970 0.10395 -0.23221 -0.02723 13 4 C 1S 0.45040 -0.01735 -0.08679 0.05580 0.36694 14 1PX -0.02345 0.03107 0.02985 0.18347 0.01679 15 1PY -0.01793 0.00424 -0.00680 0.00333 -0.13521 16 1PZ 0.01944 -0.02973 -0.10394 0.23225 -0.02723 17 5 H 1S 0.10204 -0.01396 -0.07695 0.17634 -0.13886 18 6 H 1S -0.10203 -0.01393 0.07696 -0.17634 -0.13888 19 7 H 1S -0.21565 -0.00746 0.02305 -0.02655 0.25166 20 8 H 1S 0.21565 -0.00748 -0.02309 0.02650 0.25165 21 9 C 1S 0.24942 -0.05798 -0.00995 -0.35332 -0.14473 22 1PX 0.06395 0.03202 0.00619 0.02913 0.16662 23 1PY -0.14715 -0.00951 0.00651 0.19065 -0.15116 24 1PZ 0.05245 -0.01773 -0.03332 0.03601 0.11405 25 10 H 1S 0.11795 -0.01043 0.01814 -0.21518 -0.09227 26 11 H 1S 0.11727 -0.04285 -0.01537 -0.19980 -0.09840 27 12 C 1S -0.24936 -0.05802 0.00996 0.35335 -0.14469 28 1PX -0.06398 0.03201 -0.00619 -0.02918 0.16664 29 1PY -0.14714 0.00950 0.00651 0.19063 0.15113 30 1PZ -0.05249 -0.01771 0.03331 -0.03592 0.11407 31 13 H 1S -0.11723 -0.04287 0.01539 0.19981 -0.09835 32 14 H 1S -0.11793 -0.01048 -0.01812 0.21520 -0.09225 33 15 C 1S 0.00013 0.44578 0.00001 0.00003 0.03931 34 1PX 0.00002 0.09703 0.00001 0.00001 0.02292 35 1PY 0.06681 -0.00002 0.28200 0.06820 0.00002 36 1PZ 0.00000 0.08246 -0.00001 -0.00001 0.01776 37 16 H 1S 0.00006 0.23734 0.00001 0.00002 0.02863 38 17 H 1S 0.00005 0.23521 0.00000 0.00000 0.01923 39 18 O 1S -0.09226 -0.37002 -0.11796 -0.03480 0.03687 40 1PX -0.05364 0.09856 -0.30255 -0.08121 0.01434 41 1PY -0.02195 0.16919 -0.06444 -0.01488 -0.03688 42 1PZ -0.02386 0.07998 -0.23240 -0.04219 0.03672 43 19 O 1S 0.09229 -0.37006 0.11794 0.03473 0.03687 44 1PX 0.05377 0.09854 0.30257 0.08122 0.01437 45 1PY -0.02199 -0.16917 -0.06442 -0.01492 0.03687 46 1PZ 0.02395 0.07998 0.23238 0.04216 0.03676 47 20 C 1S 0.08313 0.24791 0.34476 0.06168 -0.04210 48 1PX -0.05075 -0.12911 0.02468 0.01351 -0.06120 49 1PY -0.05954 0.21364 -0.23462 -0.04144 -0.08078 50 1PZ 0.00332 -0.09961 -0.04239 0.01747 0.03661 51 21 H 1S 0.07480 0.10067 0.25992 0.02604 0.01404 52 22 C 1S -0.08332 0.24793 -0.34475 -0.06161 -0.04214 53 1PX 0.05074 -0.12911 -0.02468 -0.01349 -0.06122 54 1PY -0.05951 -0.21364 -0.23461 -0.04149 0.08076 55 1PZ -0.00333 -0.09960 0.04240 -0.01749 0.03663 56 23 H 1S -0.07487 0.10068 -0.25991 -0.02602 0.01400 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60248 -0.58367 1 1 C 1S 0.05640 -0.00347 -0.03810 0.21861 -0.01542 2 1PX 0.08937 0.15545 -0.01920 0.04436 -0.08019 3 1PY -0.03117 -0.11687 0.17267 -0.12283 -0.05497 4 1PZ 0.16900 0.13712 -0.17101 0.14092 -0.04028 5 2 C 1S 0.05636 -0.00354 -0.03825 -0.21857 -0.01558 6 1PX 0.08936 0.15548 -0.01926 -0.04433 -0.08017 7 1PY 0.03110 0.11677 -0.17272 -0.12278 0.05490 8 1PZ 0.16899 0.13712 -0.17110 -0.14088 -0.04039 9 3 C 1S -0.01956 0.00393 -0.05524 0.21931 -0.01720 10 1PX 0.04718 0.08965 0.03969 0.04699 -0.05508 11 1PY 0.14473 0.18805 -0.24650 0.16949 -0.00415 12 1PZ -0.05186 -0.04197 -0.07119 -0.13973 0.12703 13 4 C 1S -0.01962 0.00389 -0.05536 -0.21925 -0.01734 14 1PX 0.04719 0.08960 0.03975 -0.04688 -0.05527 15 1PY -0.14470 -0.18802 0.24662 0.16941 0.00429 16 1PZ -0.05185 -0.04193 -0.07103 0.13966 0.12715 17 5 H 1S 0.14208 0.14871 -0.16083 0.23336 -0.03033 18 6 H 1S 0.14205 0.14867 -0.16096 -0.23330 -0.03050 19 7 H 1S 0.09551 0.13329 -0.17534 0.23898 -0.02339 20 8 H 1S 0.09546 0.13323 -0.17549 -0.23889 -0.02360 21 9 C 1S -0.00590 0.01754 -0.00516 0.17285 0.00372 22 1PX -0.00579 -0.06965 0.17206 -0.17819 -0.25767 23 1PY -0.06726 -0.07300 0.13839 -0.06651 0.01828 24 1PZ -0.14641 -0.15191 -0.00250 -0.06964 0.26320 25 10 H 1S 0.11124 0.11454 -0.02548 0.13303 -0.18415 26 11 H 1S -0.01654 0.03095 -0.13468 0.18349 0.21560 27 12 C 1S -0.00590 0.01752 -0.00525 -0.17285 0.00354 28 1PX -0.00579 -0.06963 0.17212 0.17847 -0.25742 29 1PY 0.06734 0.07307 -0.13841 -0.06654 -0.01850 30 1PZ -0.14637 -0.15190 -0.00252 0.06919 0.26322 31 13 H 1S -0.01658 0.03087 -0.13473 -0.18370 0.21541 32 14 H 1S 0.11123 0.11458 -0.02562 -0.13282 -0.18417 33 15 C 1S 0.09629 0.00948 0.03685 -0.00006 0.12410 34 1PX 0.26679 -0.28869 -0.05812 0.00000 0.19089 35 1PY -0.00001 0.00004 0.00006 0.16699 0.00021 36 1PZ 0.09168 0.34008 0.35274 -0.00032 0.27747 37 16 H 1S 0.19931 -0.24037 -0.08239 0.00003 0.13923 38 17 H 1S 0.09469 0.25504 0.25133 -0.00025 0.23567 39 18 O 1S 0.14880 -0.06996 0.10821 0.02486 -0.07298 40 1PX 0.08785 -0.24896 -0.10155 -0.14130 -0.24241 41 1PY -0.26457 0.04489 -0.20138 -0.04034 -0.08586 42 1PZ -0.05532 0.19879 0.18916 -0.12622 -0.14530 43 19 O 1S 0.14880 -0.06997 0.10820 -0.02491 -0.07305 44 1PX 0.08782 -0.24893 -0.10146 0.14158 -0.24211 45 1PY 0.26457 -0.04488 0.20136 -0.04058 0.08574 46 1PZ -0.05536 0.19884 0.18919 0.12614 -0.14501 47 20 C 1S 0.06104 -0.01201 0.03056 -0.04220 0.04320 48 1PX -0.09787 -0.01028 -0.16209 0.12391 0.17897 49 1PY -0.25563 -0.00599 -0.10669 0.03090 -0.14728 50 1PZ -0.21784 0.18946 0.04907 0.05841 0.02774 51 21 H 1S 0.25944 -0.07172 0.07372 -0.09680 0.02668 52 22 C 1S 0.06103 -0.01201 0.03059 0.04210 0.04336 53 1PX -0.09787 -0.01029 -0.16214 -0.12395 0.17870 54 1PY 0.25562 0.00599 0.10669 0.03071 0.14740 55 1PZ -0.21783 0.18947 0.04904 -0.05836 0.02751 56 23 H 1S 0.25943 -0.07173 0.07375 0.09666 0.02700 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 1 1 C 1S -0.09956 0.00546 0.00213 0.02647 -0.04423 2 1PX -0.06424 0.04406 0.01794 -0.14592 0.11381 3 1PY 0.05492 0.05104 -0.29066 0.02192 -0.18239 4 1PZ -0.09873 -0.07298 -0.24689 -0.25080 0.18418 5 2 C 1S 0.09957 0.00558 0.00216 -0.02647 -0.04424 6 1PX 0.06433 0.04412 0.01806 0.14593 0.11384 7 1PY 0.05488 -0.05097 0.29072 0.02179 0.18233 8 1PZ 0.09881 -0.07283 -0.24677 0.25087 0.18420 9 3 C 1S -0.12091 0.01406 -0.01831 -0.07813 0.01480 10 1PX 0.05741 0.08518 0.27320 0.11087 -0.04609 11 1PY -0.06457 -0.03485 -0.03099 0.41155 -0.01547 12 1PZ -0.00115 -0.04451 0.29777 -0.09895 -0.10336 13 4 C 1S 0.12093 0.01420 -0.01829 0.07815 0.01479 14 1PX -0.05741 0.08520 0.27314 -0.11086 -0.04607 15 1PY -0.06458 0.03478 0.03093 0.41155 0.01553 16 1PZ 0.00102 -0.04450 0.29784 0.09893 -0.10338 17 5 H 1S -0.14104 -0.04162 -0.02456 -0.18051 0.18492 18 6 H 1S 0.14110 -0.04143 -0.02447 0.18052 0.18491 19 7 H 1S -0.09694 -0.00482 -0.02649 0.28401 -0.00560 20 8 H 1S 0.09698 -0.00470 -0.02652 -0.28399 -0.00563 21 9 C 1S -0.03414 0.01705 -0.01053 0.03491 0.05851 22 1PX 0.03135 0.17946 -0.21812 0.07747 0.14386 23 1PY 0.00616 0.04698 0.24552 0.01392 0.19071 24 1PZ 0.10700 -0.24141 -0.20739 0.22357 0.14786 25 10 H 1S -0.09825 0.15922 0.06637 -0.13835 -0.12668 26 11 H 1S -0.01174 -0.17569 0.02272 0.02202 -0.07010 27 12 C 1S 0.03413 0.01712 -0.01053 -0.03490 0.05851 28 1PX -0.03123 0.17933 -0.21817 -0.07749 0.14383 29 1PY 0.00620 -0.04682 -0.24541 0.01397 -0.19077 30 1PZ -0.10709 -0.24158 -0.20752 -0.22344 0.14779 31 13 H 1S 0.01160 -0.17565 0.02267 -0.02207 -0.07001 32 14 H 1S 0.09832 0.15931 0.06644 0.13829 -0.12675 33 15 C 1S -0.00005 0.09145 -0.02494 0.00000 -0.05314 34 1PX -0.00008 0.28160 0.06761 -0.00005 0.29755 35 1PY 0.32444 0.00000 -0.00001 -0.07699 -0.00004 36 1PZ -0.00008 -0.06250 -0.04604 -0.00001 0.05256 37 16 H 1S -0.00007 0.25979 0.04671 -0.00004 0.18395 38 17 H 1S -0.00007 -0.02237 -0.05662 0.00000 -0.01622 39 18 O 1S 0.07573 -0.13711 0.04708 -0.04419 0.09149 40 1PX -0.26891 -0.22099 0.06212 0.01514 -0.01145 41 1PY -0.11730 0.07379 -0.07422 0.12657 -0.21938 42 1PZ -0.16599 -0.25084 0.05354 -0.01563 0.01368 43 19 O 1S -0.07562 -0.13710 0.04707 0.04418 0.09153 44 1PX 0.26915 -0.22101 0.06209 -0.01508 -0.01140 45 1PY -0.11726 -0.07381 0.07422 0.12653 0.21947 46 1PZ 0.16618 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1PX -0.27207 0.01104 0.08002 0.05302 0.00595 15 1PY 0.12825 0.01257 0.18351 0.13446 0.00357 16 1PZ -0.23926 0.00696 0.21845 0.07456 -0.00236 17 5 H 1S 0.09746 0.01098 0.07508 -0.03018 0.02025 18 6 H 1S -0.09744 0.01105 -0.07504 -0.03030 0.02026 19 7 H 1S 0.02404 0.00804 -0.19553 0.03509 0.00918 20 8 H 1S -0.02405 0.00785 0.19553 0.03522 0.00919 21 9 C 1S -0.26437 -0.00534 -0.05442 -0.06057 -0.00127 22 1PX -0.36309 -0.01982 0.01190 -0.24687 -0.00220 23 1PY -0.11461 0.00250 -0.13149 0.03077 -0.00036 24 1PZ -0.23785 0.03900 0.08893 0.30894 0.01227 25 10 H 1S -0.03542 0.04550 0.08706 0.38980 0.01292 26 11 H 1S -0.08174 -0.03096 -0.03098 -0.31002 -0.00605 27 12 C 1S 0.26439 -0.00536 0.05445 -0.06032 -0.00126 28 1PX 0.36337 -0.01974 -0.01174 -0.24649 -0.00218 29 1PY -0.11470 -0.00240 -0.13142 -0.03112 0.00035 30 1PZ 0.23741 0.03912 -0.08915 0.30908 0.01228 31 13 H 1S 0.08199 -0.03098 0.03121 -0.30998 -0.00605 32 14 H 1S 0.03514 0.04558 -0.08728 0.38969 0.01291 33 15 C 1S 0.00001 -0.50233 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1PX -0.03498 0.05095 0.00068 0.00135 -0.00075 54 1PY -0.03479 -0.00071 0.02679 -0.02705 -0.00131 55 1PZ 0.00115 0.04674 -0.00865 -0.00787 -0.01516 56 23 H 1S -0.00715 0.05447 -0.03290 0.02264 -0.00864 46 47 48 49 50 V V V V V Eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 1 1 C 1S -0.14068 -0.05444 0.01962 0.25216 -0.15112 2 1PX 0.15554 0.01383 0.01506 -0.00735 -0.04151 3 1PY 0.09678 0.02441 0.07287 0.08710 0.08141 4 1PZ 0.34757 0.05016 0.00757 -0.10971 -0.09603 5 2 C 1S -0.14071 -0.05438 -0.01972 -0.25227 -0.14930 6 1PX 0.15552 0.01385 -0.01508 0.00731 -0.04167 7 1PY -0.09679 -0.02459 0.07283 0.08704 -0.08130 8 1PZ 0.34751 0.05017 -0.00761 0.10956 -0.09678 9 3 C 1S 0.31187 0.02401 -0.00992 0.18426 -0.16838 10 1PX 0.00160 -0.01489 0.00129 0.07843 -0.06453 11 1PY -0.18280 -0.11982 -0.00022 -0.00090 -0.27501 12 1PZ 0.23128 0.02673 -0.04117 0.06895 0.05471 13 4 C 1S 0.31183 0.02398 0.00982 -0.18450 -0.16678 14 1PX 0.00166 -0.01486 -0.00133 -0.07852 -0.06422 15 1PY 0.18279 0.11983 0.00000 -0.00063 0.27497 16 1PZ 0.23138 0.02668 0.04116 -0.06895 0.05569 17 5 H 1S -0.18088 0.01233 0.00948 -0.08137 0.23811 18 6 H 1S -0.18087 0.01235 -0.00933 0.08162 0.23718 19 7 H 1S -0.04459 0.08733 -0.00961 -0.14750 0.38216 20 8 H 1S -0.04452 0.08732 0.00990 0.14792 0.38094 21 9 C 1S -0.06469 -0.10286 0.05650 0.07711 -0.17724 22 1PX 0.03237 0.05431 0.05788 0.19834 0.10737 23 1PY 0.03041 0.04889 -0.01401 -0.02268 0.07129 24 1PZ -0.19371 -0.05596 -0.12612 -0.30426 0.01472 25 10 H 1S -0.11470 0.00136 -0.14005 -0.35358 0.13550 26 11 H 1S 0.15592 0.14843 0.05133 0.21465 0.20253 27 12 C 1S -0.06473 -0.10271 -0.05668 -0.07720 -0.17641 28 1PX 0.03215 0.05433 -0.05777 -0.19816 0.10666 29 1PY -0.03037 -0.04882 -0.01415 -0.02288 -0.07121 30 1PZ -0.19365 -0.05625 0.12615 0.30435 0.01538 31 13 H 1S 0.15583 0.14844 -0.05116 -0.21458 0.20110 32 14 H 1S -0.11457 0.00110 0.14015 0.35367 0.13558 33 15 C 1S -0.03178 0.07609 0.00007 0.00000 -0.01211 34 1PX 0.00824 -0.01285 0.00000 -0.00001 0.00097 35 1PY 0.00001 -0.00006 0.06355 -0.01200 -0.00003 36 1PZ -0.01524 -0.02999 -0.00003 0.00002 0.02883 37 16 H 1S 0.00809 -0.04004 -0.00004 0.00001 0.01182 38 17 H 1S 0.03523 -0.02379 -0.00002 -0.00002 -0.02315 39 18 O 1S -0.00106 -0.00323 0.02487 -0.00694 -0.00072 40 1PX 0.01359 -0.06044 -0.00392 0.00708 0.02362 41 1PY 0.00962 -0.04941 0.05643 -0.01276 0.01498 42 1PZ 0.02198 -0.05387 0.02777 -0.00865 0.01385 43 19 O 1S -0.00107 -0.00319 -0.02487 0.00694 -0.00070 44 1PX 0.01359 -0.06045 0.00380 -0.00706 0.02364 45 1PY -0.00959 0.04929 0.05650 -0.01277 -0.01502 46 1PZ 0.02198 -0.05383 -0.02788 0.00866 0.01385 47 20 C 1S 0.06862 -0.28763 0.10629 -0.02805 0.08281 48 1PX 0.00136 0.06296 -0.11923 0.01807 -0.01276 49 1PY -0.06528 0.26419 -0.33980 0.07812 -0.08390 50 1PZ -0.05054 0.17348 -0.28483 0.09616 -0.04694 51 21 H 1S -0.11096 0.47916 -0.46657 0.13032 -0.14686 52 22 C 1S 0.06861 -0.28750 -0.10680 0.02810 0.08293 53 1PX 0.00142 0.06272 0.11934 -0.01809 -0.01292 54 1PY 0.06514 -0.26351 -0.34026 0.07817 0.08411 55 1PZ -0.05047 0.17303 0.28516 -0.09621 -0.04707 56 23 H 1S -0.11082 0.47836 0.46744 -0.13042 -0.14721 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S 0.30035 0.02666 0.21103 0.27897 -0.31041 2 1PX -0.02926 0.02402 0.00494 0.08595 -0.08622 3 1PY -0.04545 -0.04493 0.02852 0.18319 0.25063 4 1PZ -0.12417 0.06978 -0.07191 0.17024 -0.10039 5 2 C 1S -0.30113 0.02684 -0.21099 -0.27891 -0.31051 6 1PX 0.02905 0.02401 -0.00493 -0.08587 -0.08614 7 1PY -0.04590 0.04490 0.02855 0.18330 -0.25032 8 1PZ 0.12370 0.06971 0.07193 -0.17017 -0.10017 9 3 C 1S 0.28266 -0.16821 0.06236 -0.20135 0.11944 10 1PX 0.03017 0.03760 0.07969 -0.03112 0.11791 11 1PY 0.01435 -0.23357 -0.07734 -0.28183 0.07693 12 1PZ 0.17206 0.07475 0.13978 0.02046 0.18154 13 4 C 1S -0.28354 -0.16810 -0.06247 0.20132 0.11944 14 1PX -0.03047 0.03769 -0.07969 0.03101 0.11793 15 1PY 0.01585 0.23358 -0.07719 -0.28176 -0.07729 16 1PZ -0.17172 0.07492 -0.13978 -0.02054 0.18149 17 5 H 1S -0.16332 -0.10094 -0.09622 -0.25893 0.41112 18 6 H 1S 0.16452 -0.10102 0.09615 0.25883 0.41085 19 7 H 1S -0.21787 0.32321 0.02755 0.35935 -0.14041 20 8 H 1S 0.21988 0.32317 -0.02739 -0.35926 -0.14067 21 9 C 1S 0.14353 0.29017 -0.35726 0.11018 0.16059 22 1PX -0.17247 -0.11045 0.17340 -0.06850 -0.01490 23 1PY -0.01876 -0.18694 0.07763 0.07527 -0.09215 24 1PZ 0.20596 -0.07629 0.12896 -0.01670 -0.03440 25 10 H 1S 0.08217 -0.27172 0.32655 -0.05111 -0.13119 26 11 H 1S -0.30994 -0.27288 0.32956 -0.08909 -0.10982 27 12 C 1S -0.14441 0.29002 0.35742 -0.11027 0.16049 28 1PX 0.17296 -0.11038 -0.17349 0.06853 -0.01494 29 1PY -0.01899 0.18694 0.07778 0.07522 0.09221 30 1PZ -0.20600 -0.07612 -0.12893 0.01671 -0.03443 31 13 H 1S 0.31099 -0.27269 -0.32967 0.08917 -0.10976 32 14 H 1S -0.08153 -0.27162 -0.32673 0.05117 -0.13120 33 15 C 1S -0.00002 -0.00031 0.00000 0.00000 0.01391 34 1PX 0.00000 0.00087 0.00000 0.00000 -0.00217 35 1PY 0.00871 -0.00001 0.00804 -0.00699 0.00000 36 1PZ 0.00008 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0.00408 56 23 H 1S 0.07013 0.03485 0.07024 -0.02589 0.03604 56 V Eigenvalues -- 0.24107 1 1 C 1S -0.00498 2 1PX 0.19493 3 1PY -0.22587 4 1PZ 0.36338 5 2 C 1S 0.00472 6 1PX -0.19506 7 1PY -0.22597 8 1PZ -0.36351 9 3 C 1S -0.06551 10 1PX 0.04412 11 1PY 0.25862 12 1PZ -0.06616 13 4 C 1S 0.06562 14 1PX -0.04396 15 1PY 0.25854 16 1PZ 0.06635 17 5 H 1S -0.39234 18 6 H 1S 0.39269 19 7 H 1S -0.17104 20 8 H 1S 0.17090 21 9 C 1S -0.09222 22 1PX -0.03124 23 1PY -0.03870 24 1PZ -0.07044 25 10 H 1S -0.00345 26 11 H 1S 0.04397 27 12 C 1S 0.09237 28 1PX 0.03123 29 1PY -0.03865 30 1PZ 0.07041 31 13 H 1S -0.04410 32 14 H 1S 0.00335 33 15 C 1S 0.00001 34 1PX 0.00000 35 1PY -0.00035 36 1PZ 0.00001 37 16 H 1S 0.00000 38 17 H 1S -0.00002 39 18 O 1S -0.00028 40 1PX -0.00082 41 1PY 0.00032 42 1PZ 0.00201 43 19 O 1S 0.00029 44 1PX 0.00081 45 1PY 0.00032 46 1PZ -0.00201 47 20 C 1S -0.00303 48 1PX 0.00579 49 1PY -0.00572 50 1PZ -0.00640 51 21 H 1S -0.00325 52 22 C 1S 0.00302 53 1PX -0.00580 54 1PY -0.00574 55 1PZ 0.00641 56 23 H 1S 0.00329 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10352 2 1PX 0.00866 1.05079 3 1PY -0.03653 -0.00557 1.00040 4 1PZ 0.06192 0.01676 -0.03282 1.01972 5 2 C 1S 0.28487 -0.03214 0.48661 0.01294 1.10352 6 1PX -0.03226 0.50559 -0.01555 -0.19506 0.00867 7 1PY -0.48661 0.01530 -0.64926 -0.01937 0.03652 8 1PZ 0.01285 -0.19505 0.01927 0.19076 0.06193 9 3 C 1S 0.00146 0.00657 -0.00249 0.00104 0.29505 10 1PX 0.00400 -0.01692 0.00312 0.00026 0.11198 11 1PY 0.00645 0.00181 0.00803 0.01775 -0.23494 12 1PZ -0.00384 0.02135 -0.02535 0.00889 0.41973 13 4 C 1S 0.29506 -0.09656 -0.21968 -0.44385 0.00146 14 1PX 0.11201 0.49884 -0.03715 -0.36913 0.00400 15 1PY 0.23486 0.03491 -0.04035 -0.35665 -0.00645 16 1PZ 0.41977 -0.48030 -0.34673 -0.26911 -0.00385 17 5 H 1S 0.57301 0.34496 -0.39883 0.59710 -0.01696 18 6 H 1S -0.01696 0.00945 -0.02020 -0.00455 0.57301 19 7 H 1S 0.04544 -0.00741 0.06505 0.00130 -0.01643 20 8 H 1S -0.01643 -0.00515 0.00645 0.02332 0.04544 21 9 C 1S -0.00175 0.01259 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0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870734 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786554 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871905 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873671 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425870 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425891 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.993853 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.825331 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.993868 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.825335 Mulliken charges: 1 1 C -0.174426 2 C -0.174507 3 C -0.096615 4 C -0.096694 5 H 0.143310 6 H 0.143314 7 H 0.132061 8 H 0.132059 9 C -0.264542 10 H 0.129263 11 H 0.142173 12 C -0.264564 13 H 0.142181 14 H 0.129266 15 C 0.213446 16 H 0.128095 17 H 0.126329 18 O -0.425870 19 O -0.425891 20 C 0.006147 21 H 0.174669 22 C 0.006132 23 H 0.174665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031117 2 C -0.031193 3 C 0.035445 4 C 0.035365 9 C 0.006894 12 C 0.006883 15 C 0.467870 18 O -0.425870 19 O -0.425891 20 C 0.180816 22 C 0.180797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1532 Y= 0.0000 Z= -0.8205 Tot= 1.4153 N-N= 3.821419409079D+02 E-N=-6.880765121618D+02 KE=-3.752892046985D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023685 2 O -1.086769 -1.118409 3 O -1.057414 -0.868341 4 O -0.964275 -0.969584 5 O -0.953676 -0.967505 6 O -0.944923 -0.984036 7 O -0.867809 -0.803183 8 O -0.801063 -0.735988 9 O -0.787715 -0.817663 10 O -0.765501 -0.794923 11 O -0.658264 -0.633343 12 O -0.634238 -0.606774 13 O -0.621553 -0.602757 14 O -0.602478 -0.640966 15 O -0.583668 -0.555586 16 O -0.567804 -0.543460 17 O -0.552643 -0.507345 18 O -0.528804 -0.499504 19 O -0.502935 -0.527590 20 O -0.499280 -0.493971 21 O -0.493850 -0.487829 22 O -0.486208 -0.342744 23 O -0.463796 -0.415808 24 O -0.461719 -0.470800 25 O -0.443937 -0.403951 26 O -0.429387 -0.448086 27 O -0.423914 -0.445389 28 O -0.388790 -0.382053 29 O -0.308447 -0.370856 30 O -0.298957 -0.302330 31 V 0.016331 -0.300420 32 V 0.017875 -0.285189 33 V 0.061144 -0.190745 34 V 0.083465 -0.151132 35 V 0.089344 -0.257394 36 V 0.113458 -0.133735 37 V 0.143966 -0.214546 38 V 0.148816 -0.227471 39 V 0.162430 -0.159812 40 V 0.168109 -0.154138 41 V 0.173746 -0.219010 42 V 0.184888 -0.270748 43 V 0.185581 -0.196647 44 V 0.188631 -0.267243 45 V 0.192294 -0.245692 46 V 0.199764 -0.226001 47 V 0.207497 -0.259821 48 V 0.208363 -0.240237 49 V 0.212163 -0.257048 50 V 0.217985 -0.270277 51 V 0.219141 -0.261650 52 V 0.227083 -0.263244 53 V 0.230033 -0.261826 54 V 0.236029 -0.243493 55 V 0.239533 -0.246723 56 V 0.241073 -0.215538 Total kinetic energy from orbitals=-3.752892046985D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C9H12O2|LLT15|17-Oct-2017| 0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafin e pop=full gfprint||Title Card Required||0,1|C,-1.2114114664,0.0313358 786,0.0064907414|C,-1.2252703835,-1.3762890447,0.0338808867|C,-0.83690 57678,-2.0552747509,-1.113136557|C,-0.8102473387,0.6574419621,-1.16591 07906|H,-1.67102197,0.5970620001,0.8115645827|H,-1.6956253523,-1.90112 63375,0.8601593021|H,-1.0014449912,-3.1288833471,-1.19498791|H,-0.9536 768603,1.730085379,-1.289489016|C,0.2777204743,0.0446874078,-2.0151806 889|H,0.2227854139,0.4106016832,-3.0571243043|H,1.2533034656,0.4085450 138,-1.626839273|C,0.2627774156,-1.497505876,-1.9849177087|H,1.2310889 518,-1.8646510966,-1.581740565|H,0.20087752,-1.9028991689,-3.011738127 4|C,-4.2180363599,-0.6655324345,-1.1163117034|H,-5.2622421508,-0.66188 37289,-1.4530089048|H,-4.0559361315,-0.6461229596,-0.0306610217|O,-3.5 497560681,0.4810680369,-1.708018865|O,-3.5724001506,-1.8468956217,-1.6 630459043|C,-2.42489397,-0.0080517619,-2.4063277473|H,-2.0878732939,0. 6891591247,-3.149392549|C,-2.4384305071,-1.4070684715,-2.379217652|H,- 2.1153340691,-2.1388653962,-3.0947092245||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-0.0061538|RMSD=8.823e-009|RMSF=5.813e-006|Dipole=0.4549426, -0.0106277,-0.3208815|PG=C01 [X(C9H12O2)]||@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 12:32:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2114114664,0.0313358786,0.0064907414 C,0,-1.2252703835,-1.3762890447,0.0338808867 C,0,-0.8369057678,-2.0552747509,-1.113136557 C,0,-0.8102473387,0.6574419621,-1.1659107906 H,0,-1.67102197,0.5970620001,0.8115645827 H,0,-1.6956253523,-1.9011263375,0.8601593021 H,0,-1.0014449912,-3.1288833471,-1.19498791 H,0,-0.9536768603,1.730085379,-1.289489016 C,0,0.2777204743,0.0446874078,-2.0151806889 H,0,0.2227854139,0.4106016832,-3.0571243043 H,0,1.2533034656,0.4085450138,-1.626839273 C,0,0.2627774156,-1.497505876,-1.9849177087 H,0,1.2310889518,-1.8646510966,-1.581740565 H,0,0.20087752,-1.9028991689,-3.0117381274 C,0,-4.2180363599,-0.6655324345,-1.1163117034 H,0,-5.2622421508,-0.6618837289,-1.4530089048 H,0,-4.0559361315,-0.6461229596,-0.0306610217 O,0,-3.5497560681,0.4810680369,-1.708018865 O,0,-3.5724001506,-1.8468956217,-1.6630459043 C,0,-2.42489397,-0.0080517619,-2.4063277473 H,0,-2.0878732939,0.6891591247,-3.149392549 C,0,-2.4384305071,-1.4070684715,-2.379217652 H,0,-2.1153340691,-2.1388653962,-3.0947092245 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(3,22) 2.142 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,20) 2.1421 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(10,21) 2.3292 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(14,23) 2.3297 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0972 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0979 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4531 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4115 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0732 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.3993 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0732 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0435 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1462 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.889 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0421 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1469 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.8899 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.1243 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.0012 calculate D2E/DX2 analytically ! ! A9 A(2,3,22) 97.5381 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.5111 calculate D2E/DX2 analytically ! ! A11 A(7,3,22) 98.101 calculate D2E/DX2 analytically ! ! A12 A(12,3,22) 95.2483 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.1239 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.0072 calculate D2E/DX2 analytically ! ! A15 A(1,4,20) 97.5327 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.5094 calculate D2E/DX2 analytically ! ! A17 A(8,4,20) 98.1051 calculate D2E/DX2 analytically ! ! A18 A(9,4,20) 95.2404 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 111.0933 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.6436 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.809 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3411 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4178 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2075 calculate D2E/DX2 analytically ! ! A25 A(9,10,21) 97.2498 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.8083 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.641 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 111.096 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.2065 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.4188 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.3416 calculate D2E/DX2 analytically ! ! A32 A(12,14,23) 97.231 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 116.3554 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 108.0667 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 108.0665 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.713 calculate D2E/DX2 analytically ! ! A37 A(17,15,19) 108.7142 calculate D2E/DX2 analytically ! ! A38 A(18,15,19) 106.4975 calculate D2E/DX2 analytically ! ! A39 A(15,18,20) 107.1303 calculate D2E/DX2 analytically ! ! A40 A(15,19,22) 107.1301 calculate D2E/DX2 analytically ! ! A41 A(4,20,18) 101.9214 calculate D2E/DX2 analytically ! ! A42 A(4,20,21) 87.845 calculate D2E/DX2 analytically ! ! A43 A(4,20,22) 107.8589 calculate D2E/DX2 analytically ! ! A44 A(18,20,21) 111.5728 calculate D2E/DX2 analytically ! ! A45 A(18,20,22) 109.2179 calculate D2E/DX2 analytically ! ! A46 A(21,20,22) 131.754 calculate D2E/DX2 analytically ! ! A47 A(10,21,20) 101.9116 calculate D2E/DX2 analytically ! ! A48 A(3,22,19) 101.9161 calculate D2E/DX2 analytically ! ! A49 A(3,22,20) 107.8647 calculate D2E/DX2 analytically ! ! A50 A(3,22,23) 87.8578 calculate D2E/DX2 analytically ! ! A51 A(19,22,20) 109.2165 calculate D2E/DX2 analytically ! ! A52 A(19,22,23) 111.5708 calculate D2E/DX2 analytically ! ! A53 A(20,22,23) 131.7491 calculate D2E/DX2 analytically ! ! A54 A(14,23,22) 101.9174 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.002 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -169.114 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 169.1169 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0009 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 169.0551 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -35.4297 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,20) 65.1007 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.0248 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 155.54 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,20) -103.9296 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.0555 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 35.4392 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,22) -65.1024 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -0.024 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -155.5293 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,22) 103.9291 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -33.7374 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 86.8081 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -158.3412 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 169.6754 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -69.7791 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 45.0716 calculate D2E/DX2 analytically ! ! D23 D(22,3,12,9) 68.1013 calculate D2E/DX2 analytically ! ! D24 D(22,3,12,13) -171.3532 calculate D2E/DX2 analytically ! ! D25 D(22,3,12,14) -56.5026 calculate D2E/DX2 analytically ! ! D26 D(2,3,22,19) -57.6786 calculate D2E/DX2 analytically ! ! D27 D(2,3,22,20) 57.2472 calculate D2E/DX2 analytically ! ! D28 D(2,3,22,23) -169.2781 calculate D2E/DX2 analytically ! ! D29 D(7,3,22,19) 64.3398 calculate D2E/DX2 analytically ! ! D30 D(7,3,22,20) 179.2657 calculate D2E/DX2 analytically ! ! D31 D(7,3,22,23) -47.2596 calculate D2E/DX2 analytically ! ! D32 D(12,3,22,19) -178.9207 calculate D2E/DX2 analytically ! ! D33 D(12,3,22,20) -63.9949 calculate D2E/DX2 analytically ! ! D34 D(12,3,22,23) 69.4798 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 158.3003 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -86.8495 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 33.6994 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -45.1028 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 69.7474 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -169.7038 calculate D2E/DX2 analytically ! ! D41 D(20,4,9,10) 56.4716 calculate D2E/DX2 analytically ! ! D42 D(20,4,9,11) 171.3218 calculate D2E/DX2 analytically ! ! D43 D(20,4,9,12) -68.1293 calculate D2E/DX2 analytically ! ! D44 D(1,4,20,18) 57.6606 calculate D2E/DX2 analytically ! ! D45 D(1,4,20,21) 169.2596 calculate D2E/DX2 analytically ! ! D46 D(1,4,20,22) -57.267 calculate D2E/DX2 analytically ! ! D47 D(8,4,20,18) -64.357 calculate D2E/DX2 analytically ! ! D48 D(8,4,20,21) 47.242 calculate D2E/DX2 analytically ! ! D49 D(8,4,20,22) -179.2846 calculate D2E/DX2 analytically ! ! D50 D(9,4,20,18) 178.9062 calculate D2E/DX2 analytically ! ! D51 D(9,4,20,21) -69.4947 calculate D2E/DX2 analytically ! ! D52 D(9,4,20,22) 63.9787 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,21) -31.826 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,21) -148.1015 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,21) 94.1146 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) 0.0243 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -119.6213 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 124.9976 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -124.9452 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 115.4092 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0281 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 119.6743 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0287 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -115.3524 calculate D2E/DX2 analytically ! ! D65 D(9,10,21,20) -25.2541 calculate D2E/DX2 analytically ! ! D66 D(3,12,14,23) 31.8542 calculate D2E/DX2 analytically ! ! D67 D(9,12,14,23) -94.0882 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,23) 148.1282 calculate D2E/DX2 analytically ! ! D69 D(12,14,23,22) 25.2042 calculate D2E/DX2 analytically ! ! D70 D(16,15,18,20) -124.6441 calculate D2E/DX2 analytically ! ! D71 D(17,15,18,20) 108.2334 calculate D2E/DX2 analytically ! ! D72 D(19,15,18,20) -8.7429 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,22) 124.6489 calculate D2E/DX2 analytically ! ! D74 D(17,15,19,22) -108.228 calculate D2E/DX2 analytically ! ! D75 D(18,15,19,22) 8.7475 calculate D2E/DX2 analytically ! ! D76 D(15,18,20,4) -108.4018 calculate D2E/DX2 analytically ! ! D77 D(15,18,20,21) 159.1827 calculate D2E/DX2 analytically ! ! D78 D(15,18,20,22) 5.5223 calculate D2E/DX2 analytically ! ! D79 D(15,19,22,3) 108.3929 calculate D2E/DX2 analytically ! ! D80 D(15,19,22,20) -5.5346 calculate D2E/DX2 analytically ! ! D81 D(15,19,22,23) -159.1801 calculate D2E/DX2 analytically ! ! D82 D(4,20,21,10) 42.0738 calculate D2E/DX2 analytically ! ! D83 D(18,20,21,10) 144.0443 calculate D2E/DX2 analytically ! ! D84 D(22,20,21,10) -70.1227 calculate D2E/DX2 analytically ! ! D85 D(4,20,22,3) 0.0117 calculate D2E/DX2 analytically ! ! D86 D(4,20,22,19) 110.0156 calculate D2E/DX2 analytically ! ! D87 D(4,20,22,23) -103.5812 calculate D2E/DX2 analytically ! ! D88 D(18,20,22,3) -109.9961 calculate D2E/DX2 analytically ! ! D89 D(18,20,22,19) 0.0078 calculate D2E/DX2 analytically ! ! D90 D(18,20,22,23) 146.4109 calculate D2E/DX2 analytically ! ! D91 D(21,20,22,3) 103.5831 calculate D2E/DX2 analytically ! ! D92 D(21,20,22,19) -146.413 calculate D2E/DX2 analytically ! ! D93 D(21,20,22,23) -0.0098 calculate D2E/DX2 analytically ! ! D94 D(3,22,23,14) -42.05 calculate D2E/DX2 analytically ! ! D95 D(19,22,23,14) -144.0198 calculate D2E/DX2 analytically ! ! D96 D(20,22,23,14) 70.1651 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 -1.211411 0.031336 0.006491 2 6 0 -1.225270 -1.376289 0.033881 3 6 0 -0.836906 -2.055275 -1.113137 4 6 0 -0.810247 0.657442 -1.165911 5 1 0 -1.671022 0.597062 0.811565 6 1 0 -1.695625 -1.901126 0.860159 7 1 0 -1.001445 -3.128883 -1.194988 8 1 0 -0.953677 1.730085 -1.289489 9 6 0 0.277720 0.044687 -2.015181 10 1 0 0.222785 0.410602 -3.057124 11 1 0 1.253303 0.408545 -1.626839 12 6 0 0.262777 -1.497506 -1.984918 13 1 0 1.231089 -1.864651 -1.581741 14 1 0 0.200878 -1.902899 -3.011738 15 6 0 -4.218036 -0.665532 -1.116312 16 1 0 -5.262242 -0.661884 -1.453009 17 1 0 -4.055936 -0.646123 -0.030661 18 8 0 -3.549756 0.481068 -1.708019 19 8 0 -3.572400 -1.846896 -1.663046 20 6 0 -2.424894 -0.008052 -2.406328 21 1 0 -2.087873 0.689159 -3.149393 22 6 0 -2.438431 -1.407068 -2.379218 23 1 0 -2.115334 -2.138865 -3.094709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407960 0.000000 3 C 2.397449 1.388344 0.000000 4 C 1.388332 2.397458 2.713361 0.000000 5 H 1.086016 2.167395 3.381585 2.157542 0.000000 6 H 2.167400 1.086013 2.157558 3.381586 2.498782 7 H 3.387421 2.152162 1.089224 3.791261 4.284537 8 H 2.152148 3.387423 3.791265 1.089223 2.492539 9 C 2.510946 2.911496 2.542817 1.510100 3.477528 10 H 3.403895 3.852812 3.313998 2.169049 4.311383 11 H 2.980750 3.476629 3.271586 2.129001 3.812221 12 C 2.911408 2.510882 1.510103 2.542824 3.993383 13 H 3.476069 2.980341 2.128974 3.271226 4.495574 14 H 3.852990 3.403970 2.169078 3.314332 4.936746 15 C 3.284220 3.284017 3.655604 3.655919 3.434841 16 H 4.361184 4.361004 4.651952 4.652236 4.428329 17 H 2.924321 2.924034 3.676903 3.677305 2.818274 18 O 2.934222 3.447785 3.761180 2.798195 3.145059 19 O 3.448097 2.934289 2.797991 3.761428 3.963819 20 C 2.701071 3.043976 2.895716 2.142102 3.359958 21 H 3.340736 3.891451 3.639117 2.359562 3.983896 22 C 3.044041 2.701064 2.141965 2.895738 3.845328 23 H 3.891567 3.340930 2.359660 3.639073 4.789748 6 7 8 9 10 6 H 0.000000 7 H 2.492570 0.000000 8 H 4.284527 4.860122 0.000000 9 C 3.993478 3.518598 2.209872 0.000000 10 H 4.936547 4.182612 2.499927 1.105693 0.000000 11 H 4.496212 4.217083 2.594424 1.111289 1.762863 12 C 3.477458 2.209896 3.518626 1.542563 2.189087 13 H 3.811806 2.594623 4.216722 2.177695 2.893131 14 H 4.311417 2.499840 4.183027 2.189092 2.314050 15 C 3.434485 4.052252 4.052779 4.639419 4.964445 16 H 4.428005 4.930218 4.930719 5.613062 5.814545 17 H 2.817740 4.104835 4.105487 4.816235 5.346364 18 O 3.963356 4.448465 2.911158 3.864499 4.007134 19 O 3.145121 2.910736 4.448826 4.304128 4.630678 20 C 3.845192 3.637738 2.536322 2.731282 2.758444 21 H 4.789566 4.424644 2.414367 2.701447 2.329217 22 C 3.359973 2.536134 3.637820 3.101225 3.293259 23 H 3.984176 2.414503 4.424596 3.414673 3.459479 11 12 13 14 15 11 H 0.000000 12 C 2.177703 0.000000 13 H 2.273752 1.111294 0.000000 14 H 2.892805 1.105683 1.762865 0.000000 15 C 5.599093 4.639434 5.598882 4.964929 0.000000 16 H 6.605177 5.613113 6.605041 5.815104 1.097153 17 H 5.643415 4.816146 5.642986 5.346660 1.097857 18 O 4.804293 4.304282 5.326802 4.631440 1.453069 19 O 5.326888 3.864487 4.804210 4.007459 1.453060 20 C 3.782895 3.101554 4.182477 3.294183 2.304730 21 H 3.682441 3.415123 4.471576 3.460650 3.241327 22 C 4.182275 2.731332 3.782952 2.758963 2.304735 23 H 4.471204 2.701554 3.682773 2.329678 3.241315 16 17 18 19 20 16 H 0.000000 17 H 1.865073 0.000000 18 O 2.074603 2.083340 0.000000 19 O 2.074593 2.083349 2.328508 0.000000 20 C 3.063798 2.951479 1.411449 2.291416 0.000000 21 H 3.844431 3.922083 2.063483 3.293117 1.073234 22 C 3.063833 2.951454 2.291421 1.411466 1.399345 23 H 3.844436 3.922067 3.293103 2.063480 2.260545 21 22 23 21 H 0.000000 22 C 2.260582 0.000000 23 H 2.828686 1.073241 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 -0.600426 -0.704150 1.452449 2 6 0 -0.600249 0.703810 1.452581 3 6 0 -0.990411 1.356655 0.291088 4 6 0 -0.990701 -1.356706 0.290846 5 1 0 -0.138705 -1.249690 2.270149 6 1 0 -0.138385 1.249092 2.270366 7 1 0 -0.835892 2.430026 0.189072 8 1 0 -0.836430 -2.430097 0.188666 9 6 0 -2.081015 -0.771111 -0.574425 10 1 0 -2.018262 -1.156578 -1.608849 11 1 0 -3.054638 -1.136845 -0.182938 12 6 0 -2.081064 0.771452 -0.574027 13 1 0 -3.054523 1.136907 -0.181861 14 1 0 -2.018843 1.157471 -1.608268 15 6 0 2.403944 0.000034 0.328175 16 1 0 3.449515 0.000014 -0.004278 17 1 0 2.237565 0.000073 1.413352 18 8 0 1.749192 -1.164248 -0.243801 19 8 0 1.749209 1.164260 -0.243911 20 6 0 0.622554 -0.699694 -0.955887 21 1 0 0.295335 -1.414403 -1.686606 22 6 0 0.622492 0.699651 -0.955870 23 1 0 0.295308 1.414284 -1.686689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533471 1.0814419 0.9942997 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.134640114476 -1.330650012773 2.744731658343 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 -1.134306833254 1.330007990939 2.744979712778 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 -1.871604721073 2.563706006422 0.550076466860 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 -1.872152791144 -2.563803077877 0.549619438832 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 -0.262114481871 -2.361571065901 4.289959173979 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 -0.261509240426 2.360442621501 4.290369124522 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 H7 Shell 7 S 6 bf 19 - 19 -1.579607299880 4.592082960239 0.357293863190 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 H8 Shell 8 S 6 bf 20 - 20 -1.580623290374 -4.592217180417 0.356526384106 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 C9 Shell 9 SP 6 bf 21 - 24 -3.932548872876 -1.457187982496 -1.085505190446 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 H10 Shell 10 S 6 bf 25 - 25 -3.813962071818 -2.185616428997 -3.040284386431 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 H11 Shell 11 S 6 bf 26 - 26 -5.772428576004 -2.148324837098 -0.345702793040 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 C12 Shell 12 SP 6 bf 27 - 30 -3.932640666367 1.457832710571 -1.084754657190 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 H13 Shell 13 S 6 bf 31 - 31 -5.772211672198 2.148443156710 -0.343667408083 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 -3.815061000335 2.187303501873 -3.039185755016 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 4.542795486325 0.000063761471 0.620160434299 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 6.518638705476 0.000026992247 -0.008084465267 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 H17 Shell 17 S 6 bf 38 - 38 4.228385721077 0.000137894283 2.670847502110 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 O18 Shell 18 SP 6 bf 39 - 42 3.305493072065 -2.200109609668 -0.460717338981 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 O19 Shell 19 SP 6 bf 43 - 46 3.305525023372 2.200133051731 -0.460924166084 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 C20 Shell 20 SP 6 bf 47 - 50 1.176457182045 -1.322229795446 -1.806364590346 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 H21 Shell 21 S 6 bf 51 - 51 0.558102951054 -2.672833811917 -3.187223365194 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 C22 Shell 22 SP 6 bf 52 - 55 1.176340276367 1.322148693003 -1.806332462068 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 H23 Shell 23 S 6 bf 56 - 56 0.558051818524 2.672608898084 -3.187380700735 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 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 382.1419409079 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\TS_q2_llt15.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) = -0.615376868780E-02 A.U. after 2 cycles NFock= 1 Conv=0.80D-09 -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 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=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.55D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.59D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.23D-06 Max=5.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.84D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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 -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 1 1 C 1S 0.07833 0.31891 -0.02256 0.34720 -0.26112 2 1PX 0.00693 -0.04181 -0.00276 0.00626 -0.03272 3 1PY 0.01519 0.05629 0.01636 0.08245 -0.06031 4 1PZ -0.03269 -0.10650 0.01277 0.00628 -0.00110 5 2 C 1S 0.07833 0.31891 0.02255 0.34726 -0.26103 6 1PX 0.00692 -0.04183 0.00277 0.00623 -0.03271 7 1PY -0.01518 -0.05626 0.01637 -0.08241 0.06037 8 1PZ -0.03270 -0.10651 -0.01277 0.00624 -0.00112 9 3 C 1S 0.07848 0.34277 0.04739 0.07201 -0.02299 10 1PX 0.01942 -0.03426 0.01569 0.03915 -0.12765 11 1PY -0.02806 -0.10655 0.00220 -0.03782 0.01321 12 1PZ -0.00058 0.01495 -0.00397 0.14885 -0.11341 13 4 C 1S 0.07847 0.34277 -0.04739 0.07187 -0.02314 14 1PX 0.01942 -0.03422 -0.01568 0.03917 -0.12764 15 1PY 0.02806 0.10655 0.00219 0.03779 -0.01316 16 1PZ -0.00057 0.01496 0.00397 0.14887 -0.11345 17 5 H 1S 0.02534 0.09112 -0.01099 0.14474 -0.11120 18 6 H 1S 0.02534 0.09111 0.01099 0.14477 -0.11115 19 7 H 1S 0.02764 0.10993 0.02649 0.00903 -0.00928 20 8 H 1S 0.02763 0.10993 -0.02649 0.00897 -0.00935 21 9 C 1S 0.05196 0.35854 -0.01637 -0.16225 0.36136 22 1PX 0.01963 0.06176 -0.00806 0.01086 -0.05267 23 1PY 0.00818 0.05600 0.01025 -0.02742 0.06890 24 1PZ 0.00953 0.05337 -0.00312 0.05525 -0.03080 25 10 H 1S 0.02106 0.13601 -0.00917 -0.09983 0.16257 26 11 H 1S 0.01688 0.13860 -0.00628 -0.06363 0.16934 27 12 C 1S 0.05196 0.35854 0.01636 -0.16214 0.36144 28 1PX 0.01963 0.06177 0.00807 0.01089 -0.05265 29 1PY -0.00819 -0.05603 0.01025 0.02746 -0.06884 30 1PZ 0.00952 0.05333 0.00312 0.05528 -0.03081 31 13 H 1S 0.01688 0.13862 0.00628 -0.06356 0.16937 32 14 H 1S 0.02105 0.13600 0.00916 -0.09976 0.16263 33 15 C 1S 0.32743 -0.12254 0.00003 0.32589 0.30489 34 1PX -0.15187 0.02441 -0.00001 0.02602 0.03260 35 1PY -0.00001 0.00001 0.24857 -0.00001 -0.00001 36 1PZ -0.11810 0.03799 -0.00002 0.03216 0.00049 37 16 H 1S 0.09841 -0.04772 0.00001 0.15055 0.14907 38 17 H 1S 0.10655 -0.03309 0.00001 0.16315 0.12533 39 18 O 1S 0.46981 -0.14656 -0.62342 0.04739 0.07254 40 1PX -0.06624 -0.03277 0.06257 0.16031 0.15759 41 1PY 0.21022 -0.05235 -0.08799 0.04664 0.05141 42 1PZ -0.02416 -0.00929 0.02667 0.13814 0.10537 43 19 O 1S 0.46978 -0.14653 0.62344 0.04735 0.07250 44 1PX -0.06624 -0.03277 -0.06256 0.16029 0.15758 45 1PY -0.21022 0.05235 -0.08801 -0.04662 -0.05140 46 1PZ -0.02413 -0.00930 -0.02664 0.13813 0.10536 47 20 C 1S 0.29773 0.08225 -0.15945 -0.34019 -0.26032 48 1PX 0.13708 -0.09794 -0.12177 0.00285 -0.00098 49 1PY 0.07175 0.01742 0.11267 -0.07175 -0.05840 50 1PZ 0.09575 -0.00357 -0.07639 0.05882 0.00779 51 21 H 1S 0.07466 0.05560 -0.06660 -0.15766 -0.09790 52 22 C 1S 0.29772 0.08227 0.15946 -0.34017 -0.26029 53 1PX 0.13708 -0.09793 0.12178 0.00282 -0.00101 54 1PY -0.07175 -0.01742 0.11267 0.07176 0.05842 55 1PZ 0.09574 -0.00356 0.07638 0.05883 0.00780 56 23 H 1S 0.07465 0.05560 0.06660 -0.15764 -0.09787 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 1 1 C 1S 0.22649 -0.04023 -0.13049 0.27366 -0.19908 2 1PX -0.03162 0.01984 0.01666 0.02369 -0.07302 3 1PY -0.16124 -0.00338 0.08819 -0.18280 -0.22223 4 1PZ -0.09487 -0.00557 0.01032 -0.01483 -0.21606 5 2 C 1S -0.22646 -0.04018 0.13051 -0.27367 -0.19912 6 1PX 0.03159 0.01985 -0.01663 -0.02375 -0.07298 7 1PY -0.16127 0.00341 0.08817 -0.18281 0.22226 8 1PZ 0.09484 -0.00558 -0.01028 0.01481 -0.21602 9 3 C 1S -0.45038 -0.01731 0.08674 -0.05586 0.36695 10 1PX 0.02344 0.03109 -0.02985 -0.18352 0.01679 11 1PY -0.01794 -0.00425 -0.00683 0.00339 0.13521 12 1PZ -0.01945 -0.02970 0.10395 -0.23221 -0.02723 13 4 C 1S 0.45040 -0.01735 -0.08679 0.05580 0.36694 14 1PX -0.02345 0.03107 0.02985 0.18347 0.01679 15 1PY -0.01793 0.00424 -0.00680 0.00333 -0.13521 16 1PZ 0.01944 -0.02973 -0.10394 0.23225 -0.02723 17 5 H 1S 0.10204 -0.01396 -0.07695 0.17634 -0.13886 18 6 H 1S -0.10203 -0.01393 0.07696 -0.17634 -0.13888 19 7 H 1S -0.21565 -0.00746 0.02305 -0.02655 0.25166 20 8 H 1S 0.21565 -0.00748 -0.02309 0.02650 0.25165 21 9 C 1S 0.24942 -0.05798 -0.00995 -0.35332 -0.14473 22 1PX 0.06395 0.03202 0.00619 0.02913 0.16662 23 1PY -0.14715 -0.00951 0.00651 0.19065 -0.15116 24 1PZ 0.05245 -0.01773 -0.03332 0.03601 0.11405 25 10 H 1S 0.11795 -0.01043 0.01814 -0.21518 -0.09227 26 11 H 1S 0.11727 -0.04285 -0.01537 -0.19980 -0.09840 27 12 C 1S -0.24936 -0.05802 0.00996 0.35335 -0.14469 28 1PX -0.06398 0.03201 -0.00619 -0.02918 0.16664 29 1PY -0.14714 0.00950 0.00651 0.19063 0.15113 30 1PZ -0.05249 -0.01771 0.03331 -0.03592 0.11407 31 13 H 1S -0.11723 -0.04287 0.01539 0.19981 -0.09835 32 14 H 1S -0.11793 -0.01048 -0.01812 0.21520 -0.09225 33 15 C 1S 0.00013 0.44578 0.00001 0.00003 0.03931 34 1PX 0.00002 0.09703 0.00001 0.00001 0.02292 35 1PY 0.06681 -0.00002 0.28200 0.06820 0.00002 36 1PZ 0.00000 0.08246 -0.00001 -0.00001 0.01776 37 16 H 1S 0.00006 0.23734 0.00001 0.00002 0.02863 38 17 H 1S 0.00005 0.23521 0.00000 0.00000 0.01923 39 18 O 1S -0.09226 -0.37002 -0.11796 -0.03480 0.03687 40 1PX -0.05364 0.09856 -0.30255 -0.08121 0.01434 41 1PY -0.02195 0.16919 -0.06444 -0.01488 -0.03688 42 1PZ -0.02386 0.07998 -0.23240 -0.04219 0.03672 43 19 O 1S 0.09229 -0.37006 0.11794 0.03473 0.03687 44 1PX 0.05377 0.09854 0.30257 0.08122 0.01437 45 1PY -0.02199 -0.16917 -0.06442 -0.01492 0.03687 46 1PZ 0.02395 0.07998 0.23238 0.04216 0.03676 47 20 C 1S 0.08313 0.24791 0.34476 0.06168 -0.04210 48 1PX -0.05075 -0.12911 0.02468 0.01351 -0.06120 49 1PY -0.05954 0.21364 -0.23462 -0.04144 -0.08078 50 1PZ 0.00332 -0.09961 -0.04239 0.01747 0.03661 51 21 H 1S 0.07480 0.10067 0.25992 0.02604 0.01404 52 22 C 1S -0.08332 0.24793 -0.34475 -0.06161 -0.04214 53 1PX 0.05074 -0.12911 -0.02468 -0.01349 -0.06122 54 1PY -0.05951 -0.21364 -0.23461 -0.04149 0.08076 55 1PZ -0.00333 -0.09960 0.04240 -0.01749 0.03663 56 23 H 1S -0.07487 0.10068 -0.25991 -0.02602 0.01400 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60248 -0.58367 1 1 C 1S 0.05640 -0.00347 -0.03810 0.21861 -0.01542 2 1PX 0.08937 0.15545 -0.01920 0.04436 -0.08019 3 1PY -0.03117 -0.11687 0.17267 -0.12283 -0.05497 4 1PZ 0.16900 0.13712 -0.17101 0.14092 -0.04028 5 2 C 1S 0.05636 -0.00354 -0.03825 -0.21857 -0.01558 6 1PX 0.08936 0.15548 -0.01926 -0.04433 -0.08017 7 1PY 0.03110 0.11677 -0.17272 -0.12278 0.05490 8 1PZ 0.16899 0.13712 -0.17110 -0.14088 -0.04039 9 3 C 1S -0.01956 0.00393 -0.05524 0.21931 -0.01720 10 1PX 0.04718 0.08965 0.03969 0.04699 -0.05508 11 1PY 0.14473 0.18805 -0.24650 0.16949 -0.00415 12 1PZ -0.05186 -0.04197 -0.07119 -0.13973 0.12703 13 4 C 1S -0.01962 0.00389 -0.05536 -0.21925 -0.01734 14 1PX 0.04719 0.08960 0.03975 -0.04688 -0.05527 15 1PY -0.14470 -0.18802 0.24662 0.16941 0.00429 16 1PZ -0.05185 -0.04193 -0.07103 0.13966 0.12715 17 5 H 1S 0.14208 0.14871 -0.16083 0.23336 -0.03033 18 6 H 1S 0.14205 0.14867 -0.16096 -0.23330 -0.03050 19 7 H 1S 0.09551 0.13329 -0.17534 0.23898 -0.02339 20 8 H 1S 0.09546 0.13323 -0.17549 -0.23889 -0.02360 21 9 C 1S -0.00590 0.01754 -0.00516 0.17285 0.00372 22 1PX -0.00579 -0.06965 0.17206 -0.17819 -0.25767 23 1PY -0.06726 -0.07300 0.13839 -0.06651 0.01828 24 1PZ -0.14641 -0.15191 -0.00250 -0.06964 0.26320 25 10 H 1S 0.11124 0.11454 -0.02548 0.13303 -0.18415 26 11 H 1S -0.01654 0.03095 -0.13468 0.18349 0.21560 27 12 C 1S -0.00590 0.01752 -0.00525 -0.17285 0.00354 28 1PX -0.00579 -0.06963 0.17212 0.17847 -0.25742 29 1PY 0.06734 0.07307 -0.13841 -0.06654 -0.01850 30 1PZ -0.14637 -0.15190 -0.00252 0.06919 0.26322 31 13 H 1S -0.01658 0.03087 -0.13473 -0.18370 0.21541 32 14 H 1S 0.11123 0.11458 -0.02562 -0.13282 -0.18417 33 15 C 1S 0.09629 0.00948 0.03685 -0.00006 0.12410 34 1PX 0.26679 -0.28869 -0.05812 0.00000 0.19089 35 1PY -0.00001 0.00004 0.00006 0.16699 0.00021 36 1PZ 0.09168 0.34008 0.35274 -0.00032 0.27747 37 16 H 1S 0.19931 -0.24037 -0.08239 0.00003 0.13923 38 17 H 1S 0.09469 0.25504 0.25133 -0.00025 0.23567 39 18 O 1S 0.14880 -0.06996 0.10821 0.02486 -0.07298 40 1PX 0.08785 -0.24896 -0.10155 -0.14130 -0.24241 41 1PY -0.26457 0.04489 -0.20138 -0.04034 -0.08586 42 1PZ -0.05532 0.19879 0.18916 -0.12622 -0.14530 43 19 O 1S 0.14880 -0.06997 0.10820 -0.02491 -0.07305 44 1PX 0.08782 -0.24893 -0.10146 0.14158 -0.24211 45 1PY 0.26457 -0.04488 0.20136 -0.04058 0.08574 46 1PZ -0.05536 0.19884 0.18919 0.12614 -0.14501 47 20 C 1S 0.06104 -0.01201 0.03056 -0.04220 0.04320 48 1PX -0.09787 -0.01028 -0.16209 0.12391 0.17897 49 1PY -0.25563 -0.00599 -0.10669 0.03090 -0.14728 50 1PZ -0.21784 0.18946 0.04907 0.05841 0.02774 51 21 H 1S 0.25944 -0.07172 0.07372 -0.09680 0.02668 52 22 C 1S 0.06103 -0.01201 0.03059 0.04210 0.04336 53 1PX -0.09787 -0.01029 -0.16214 -0.12395 0.17870 54 1PY 0.25562 0.00599 0.10669 0.03071 0.14740 55 1PZ -0.21783 0.18947 0.04904 -0.05836 0.02751 56 23 H 1S 0.25943 -0.07173 0.07375 0.09666 0.02700 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 1 1 C 1S -0.09956 0.00546 0.00213 0.02647 -0.04423 2 1PX -0.06424 0.04406 0.01794 -0.14592 0.11381 3 1PY 0.05492 0.05104 -0.29066 0.02192 -0.18239 4 1PZ -0.09873 -0.07298 -0.24689 -0.25080 0.18418 5 2 C 1S 0.09957 0.00558 0.00216 -0.02647 -0.04424 6 1PX 0.06433 0.04412 0.01806 0.14593 0.11384 7 1PY 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50 1PZ -0.14789 -0.40416 -0.12285 0.17223 0.19426 51 21 H 1S -0.04580 0.09566 0.09659 -0.01113 0.00137 52 22 C 1S -0.04107 0.13016 0.08605 0.15032 -0.06283 53 1PX 0.17694 -0.32112 0.27134 0.25924 0.25436 54 1PY -0.03118 0.09879 0.15958 0.08939 -0.02285 55 1PZ -0.14264 0.40602 0.12285 0.17220 -0.19430 56 23 H 1S -0.04703 -0.09509 -0.09658 -0.01113 -0.00137 36 37 38 39 40 V V V V V Eigenvalues -- 0.11346 0.14397 0.14882 0.16243 0.16811 1 1 C 1S -0.00178 -0.01958 0.00316 -0.00383 -0.00041 2 1PX 0.00685 0.08119 0.01111 -0.00245 0.00116 3 1PY 0.00168 0.09770 0.01205 0.01496 -0.00699 4 1PZ 0.00118 -0.00283 0.10532 0.01008 -0.01045 5 2 C 1S -0.00178 0.01956 0.00316 0.00384 0.00041 6 1PX 0.00687 -0.08118 0.01110 0.00245 -0.00115 7 1PY -0.00168 0.09771 -0.01210 0.01497 -0.00700 8 1PZ 0.00117 0.00289 0.10534 -0.01007 0.01045 9 3 C 1S -0.00289 -0.06872 -0.19564 -0.00444 -0.01120 10 1PX -0.01967 0.16014 0.31251 0.01182 0.02184 11 1PY 0.00409 0.10716 0.13349 0.00304 -0.00101 12 1PZ 0.01183 0.00094 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14 H 1S 0.00999 -0.07480 0.10070 -0.00043 0.01311 33 15 C 1S -0.27044 0.00000 0.00253 0.00000 -0.00001 34 1PX 0.35843 0.00000 0.00680 0.00000 0.00002 35 1PY 0.00000 -0.02660 -0.00001 0.34329 -0.29441 36 1PZ 0.28777 0.00001 0.00752 -0.00001 0.00000 37 16 H 1S -0.09456 0.00000 -0.00584 0.00001 -0.00002 38 17 H 1S -0.04915 0.00000 -0.00353 -0.00001 0.00003 39 18 O 1S -0.02013 -0.00059 0.00252 -0.02167 0.02762 40 1PX 0.32734 -0.01400 0.00074 0.27904 -0.19953 41 1PY 0.16094 -0.00460 0.00618 -0.02868 -0.09154 42 1PZ 0.21533 -0.01387 -0.00683 0.20771 -0.13281 43 19 O 1S -0.02012 0.00060 0.00252 0.02166 -0.02761 44 1PX 0.32735 0.01400 0.00076 -0.27904 0.19954 45 1PY -0.16094 -0.00461 -0.00618 -0.02870 -0.09155 46 1PZ 0.21532 0.01387 -0.00682 -0.20770 0.13281 47 20 C 1S 0.12630 -0.00444 -0.00675 0.43672 0.25742 48 1PX 0.26692 -0.02135 -0.01277 0.26798 -0.21927 49 1PY -0.10666 0.00402 0.00603 0.17612 0.46364 50 1PZ 0.23293 0.00680 0.00830 0.09594 -0.19881 51 21 H 1S 0.13537 0.00393 0.00856 -0.12078 -0.13277 52 22 C 1S 0.12629 0.00444 -0.00671 -0.43667 -0.25738 53 1PX 0.26693 0.02136 -0.01276 -0.26803 0.21922 54 1PY 0.10666 0.00403 -0.00606 0.17615 0.46370 55 1PZ 0.23288 -0.00682 0.00831 -0.09591 0.19879 56 23 H 1S 0.13538 -0.00394 0.00855 0.12073 0.13271 41 42 43 44 45 V V V V V Eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 1 1 C 1S 0.05771 -0.02086 0.11075 -0.09940 -0.01116 2 1PX 0.01518 -0.01317 0.01750 0.05066 -0.01333 3 1PY 0.09001 0.00997 0.54197 0.06086 0.00710 4 1PZ -0.09894 0.00524 0.14903 0.15254 -0.01466 5 2 C 1S -0.05768 -0.02077 -0.11066 -0.09957 -0.01119 6 1PX -0.01517 -0.01317 -0.01743 0.05067 -0.01334 7 1PY 0.09001 -0.01048 0.54206 -0.06041 -0.00706 8 1PZ 0.09890 0.00539 -0.14909 0.15251 -0.01467 9 3 C 1S -0.19501 0.00223 -0.02286 0.12225 -0.00887 10 1PX 0.27210 0.01115 -0.08002 0.05308 0.00596 11 1PY 0.12820 -0.01274 0.18369 -0.13428 -0.00356 12 1PZ 0.23925 0.00719 -0.21849 0.07456 -0.00236 13 4 C 1S 0.19496 0.00223 0.02270 0.12236 -0.00887 14 1PX -0.27207 0.01104 0.08002 0.05302 0.00595 15 1PY 0.12825 0.01257 0.18351 0.13446 0.00357 16 1PZ -0.23926 0.00696 0.21845 0.07456 -0.00236 17 5 H 1S 0.09746 0.01098 0.07508 -0.03018 0.02025 18 6 H 1S -0.09744 0.01105 -0.07504 -0.03030 0.02026 19 7 H 1S 0.02404 0.00804 -0.19553 0.03509 0.00918 20 8 H 1S -0.02405 0.00785 0.19553 0.03522 0.00919 21 9 C 1S -0.26437 -0.00534 -0.05442 -0.06057 -0.00127 22 1PX -0.36309 -0.01982 0.01190 -0.24687 -0.00220 23 1PY -0.11461 0.00250 -0.13149 0.03077 -0.00036 24 1PZ -0.23785 0.03900 0.08893 0.30894 0.01227 25 10 H 1S -0.03542 0.04550 0.08706 0.38980 0.01292 26 11 H 1S -0.08174 -0.03096 -0.03098 -0.31002 -0.00605 27 12 C 1S 0.26439 -0.00536 0.05445 -0.06032 -0.00126 28 1PX 0.36337 -0.01974 -0.01174 -0.24649 -0.00218 29 1PY -0.11470 -0.00240 -0.13142 -0.03112 0.00035 30 1PZ 0.23741 0.03912 -0.08915 0.30908 0.01228 31 13 H 1S 0.08199 -0.03098 0.03121 -0.30998 -0.00605 32 14 H 1S 0.03514 0.04558 -0.08728 0.38969 0.01291 33 15 C 1S 0.00001 -0.50233 -0.00026 0.06041 -0.03903 34 1PX 0.00000 -0.32959 -0.00018 0.02072 0.40801 35 1PY 0.01557 0.00000 -0.01343 0.00000 -0.00001 36 1PZ 0.00001 -0.20632 -0.00009 0.02598 -0.53194 37 16 H 1S -0.00001 0.56722 0.00030 -0.04903 -0.46777 38 17 H 1S -0.00001 0.48363 0.00024 -0.06126 0.56002 39 18 O 1S -0.00346 -0.03168 0.00009 0.00485 -0.00083 40 1PX 0.00855 0.06209 -0.00976 -0.01912 -0.05400 41 1PY 0.00259 -0.00943 -0.00290 -0.00330 -0.00107 42 1PZ 0.01474 0.03790 -0.00729 -0.01103 0.05935 43 19 O 1S 0.00347 -0.03168 -0.00012 0.00486 -0.00083 44 1PX -0.00854 0.06208 0.00983 -0.01913 -0.05403 45 1PY 0.00258 0.00944 -0.00289 0.00328 0.00108 46 1PZ -0.01474 0.03789 0.00733 -0.01104 0.05934 47 20 C 1S -0.02084 -0.00668 -0.01455 -0.02868 -0.00125 48 1PX 0.03497 0.05095 -0.00063 0.00141 -0.00072 49 1PY -0.03480 0.00069 0.02679 0.02711 0.00129 50 1PZ -0.00115 0.04674 0.00871 -0.00783 -0.01513 51 21 H 1S 0.00715 0.05444 0.03295 0.02270 -0.00861 52 22 C 1S 0.02085 -0.00671 0.01456 -0.02869 -0.00123 53 1PX -0.03498 0.05095 0.00068 0.00135 -0.00075 54 1PY -0.03479 -0.00071 0.02679 -0.02705 -0.00131 55 1PZ 0.00115 0.04674 -0.00865 -0.00787 -0.01516 56 23 H 1S -0.00715 0.05447 -0.03290 0.02264 -0.00864 46 47 48 49 50 V V V V V Eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 1 1 C 1S -0.14068 -0.05444 0.01962 0.25216 -0.15112 2 1PX 0.15554 0.01383 0.01506 -0.00735 -0.04151 3 1PY 0.09678 0.02441 0.07287 0.08710 0.08141 4 1PZ 0.34757 0.05016 0.00757 -0.10971 -0.09603 5 2 C 1S -0.14071 -0.05438 -0.01972 -0.25227 -0.14930 6 1PX 0.15552 0.01385 -0.01508 0.00731 -0.04167 7 1PY -0.09679 -0.02459 0.07283 0.08704 -0.08130 8 1PZ 0.34751 0.05017 -0.00761 0.10956 -0.09678 9 3 C 1S 0.31187 0.02401 -0.00992 0.18426 -0.16838 10 1PX 0.00160 -0.01489 0.00129 0.07843 -0.06453 11 1PY -0.18280 -0.11982 -0.00022 -0.00090 -0.27501 12 1PZ 0.23128 0.02673 -0.04117 0.06895 0.05471 13 4 C 1S 0.31183 0.02398 0.00982 -0.18450 -0.16678 14 1PX 0.00166 -0.01486 -0.00133 -0.07852 -0.06422 15 1PY 0.18279 0.11983 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35 1PY 0.00001 -0.00006 0.06355 -0.01200 -0.00003 36 1PZ -0.01524 -0.02999 -0.00003 0.00002 0.02883 37 16 H 1S 0.00809 -0.04004 -0.00004 0.00001 0.01182 38 17 H 1S 0.03523 -0.02379 -0.00002 -0.00002 -0.02315 39 18 O 1S -0.00106 -0.00323 0.02487 -0.00694 -0.00072 40 1PX 0.01359 -0.06044 -0.00392 0.00708 0.02362 41 1PY 0.00962 -0.04941 0.05643 -0.01276 0.01498 42 1PZ 0.02198 -0.05387 0.02777 -0.00865 0.01385 43 19 O 1S -0.00107 -0.00319 -0.02487 0.00694 -0.00070 44 1PX 0.01359 -0.06045 0.00380 -0.00706 0.02364 45 1PY -0.00959 0.04929 0.05650 -0.01277 -0.01502 46 1PZ 0.02198 -0.05383 -0.02788 0.00866 0.01385 47 20 C 1S 0.06862 -0.28763 0.10629 -0.02805 0.08281 48 1PX 0.00136 0.06296 -0.11923 0.01807 -0.01276 49 1PY -0.06528 0.26419 -0.33981 0.07812 -0.08390 50 1PZ -0.05054 0.17348 -0.28483 0.09616 -0.04694 51 21 H 1S -0.11096 0.47916 -0.46657 0.13032 -0.14686 52 22 C 1S 0.06861 -0.28750 -0.10680 0.02810 0.08293 53 1PX 0.00142 0.06272 0.11934 -0.01809 -0.01292 54 1PY 0.06514 -0.26351 -0.34026 0.07817 0.08411 55 1PZ -0.05047 0.17303 0.28516 -0.09621 -0.04707 56 23 H 1S -0.11082 0.47836 0.46744 -0.13042 -0.14721 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S 0.30035 0.02666 0.21103 0.27897 -0.31041 2 1PX -0.02926 0.02402 0.00494 0.08595 -0.08622 3 1PY -0.04545 -0.04493 0.02852 0.18319 0.25063 4 1PZ -0.12417 0.06978 -0.07191 0.17024 -0.10039 5 2 C 1S -0.30113 0.02684 -0.21099 -0.27891 -0.31051 6 1PX 0.02905 0.02401 -0.00493 -0.08587 -0.08614 7 1PY -0.04590 0.04490 0.02855 0.18330 -0.25032 8 1PZ 0.12370 0.06971 0.07193 -0.17017 -0.10017 9 3 C 1S 0.28266 -0.16821 0.06236 -0.20135 0.11944 10 1PX 0.03017 0.03760 0.07969 -0.03112 0.11791 11 1PY 0.01435 -0.23357 -0.07734 -0.28183 0.07693 12 1PZ 0.17206 0.07475 0.13978 0.02046 0.18154 13 4 C 1S -0.28354 -0.16810 -0.06246 0.20132 0.11944 14 1PX -0.03047 0.03769 -0.07969 0.03101 0.11793 15 1PY 0.01585 0.23358 -0.07719 -0.28176 -0.07729 16 1PZ -0.17172 0.07492 -0.13978 -0.02054 0.18149 17 5 H 1S -0.16332 -0.10094 -0.09622 -0.25893 0.41112 18 6 H 1S 0.16452 -0.10101 0.09615 0.25883 0.41085 19 7 H 1S -0.21787 0.32321 0.02755 0.35935 -0.14041 20 8 H 1S 0.21988 0.32317 -0.02739 -0.35926 -0.14067 21 9 C 1S 0.14353 0.29017 -0.35726 0.11018 0.16059 22 1PX -0.17247 -0.11045 0.17340 -0.06850 -0.01490 23 1PY -0.01876 -0.18694 0.07763 0.07527 -0.09215 24 1PZ 0.20596 -0.07629 0.12896 -0.01670 -0.03440 25 10 H 1S 0.08217 -0.27172 0.32655 -0.05111 -0.13119 26 11 H 1S -0.30994 -0.27288 0.32956 -0.08909 -0.10982 27 12 C 1S -0.14441 0.29002 0.35742 -0.11027 0.16049 28 1PX 0.17296 -0.11038 -0.17349 0.06853 -0.01494 29 1PY -0.01899 0.18694 0.07778 0.07522 0.09221 30 1PZ -0.20600 -0.07612 -0.12893 0.01671 -0.03443 31 13 H 1S 0.31099 -0.27269 -0.32967 0.08917 -0.10977 32 14 H 1S -0.08153 -0.27162 -0.32673 0.05116 -0.13120 33 15 C 1S -0.00002 -0.00031 0.00000 0.00000 0.01391 34 1PX 0.00000 0.00087 0.00000 0.00000 -0.00217 35 1PY 0.00871 -0.00001 0.00804 -0.00699 0.00000 36 1PZ 0.00008 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0.00408 56 23 H 1S 0.07013 0.03485 0.07024 -0.02589 0.03604 56 V Eigenvalues -- 0.24107 1 1 C 1S -0.00498 2 1PX 0.19493 3 1PY -0.22587 4 1PZ 0.36338 5 2 C 1S 0.00472 6 1PX -0.19506 7 1PY -0.22597 8 1PZ -0.36351 9 3 C 1S -0.06551 10 1PX 0.04412 11 1PY 0.25862 12 1PZ -0.06616 13 4 C 1S 0.06562 14 1PX -0.04396 15 1PY 0.25854 16 1PZ 0.06635 17 5 H 1S -0.39234 18 6 H 1S 0.39269 19 7 H 1S -0.17104 20 8 H 1S 0.17090 21 9 C 1S -0.09222 22 1PX -0.03124 23 1PY -0.03870 24 1PZ -0.07044 25 10 H 1S -0.00345 26 11 H 1S 0.04397 27 12 C 1S 0.09237 28 1PX 0.03123 29 1PY -0.03865 30 1PZ 0.07041 31 13 H 1S -0.04410 32 14 H 1S 0.00335 33 15 C 1S 0.00001 34 1PX 0.00000 35 1PY -0.00035 36 1PZ 0.00001 37 16 H 1S 0.00000 38 17 H 1S -0.00002 39 18 O 1S -0.00028 40 1PX -0.00082 41 1PY 0.00032 42 1PZ 0.00201 43 19 O 1S 0.00029 44 1PX 0.00081 45 1PY 0.00032 46 1PZ -0.00201 47 20 C 1S -0.00303 48 1PX 0.00579 49 1PY -0.00572 50 1PZ -0.00640 51 21 H 1S -0.00325 52 22 C 1S 0.00302 53 1PX -0.00580 54 1PY -0.00574 55 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1PY 0.00000 0.00000 0.00000 0.97600 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.99902 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 H 1S 0.82533 52 22 C 1S 0.00000 1.12966 53 1PX 0.00000 0.00000 0.88920 54 1PY 0.00000 0.00000 0.00000 0.97597 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.99904 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.82533 Gross orbital populations: 1 1 1 C 1S 1.10352 2 1PX 1.05079 3 1PY 1.00040 4 1PZ 1.01972 5 2 C 1S 1.10352 6 1PX 1.05085 7 1PY 1.00039 8 1PZ 1.01974 9 3 C 1S 1.12079 10 1PX 0.95946 11 1PY 1.04872 12 1PZ 0.96765 13 4 C 1S 1.12079 14 1PX 0.95950 15 1PY 1.04873 16 1PZ 0.96768 17 5 H 1S 0.85669 18 6 H 1S 0.85669 19 7 H 1S 0.86794 20 8 H 1S 0.86794 21 9 C 1S 1.08631 22 1PX 1.07752 23 1PY 1.00092 24 1PZ 1.09979 25 10 H 1S 0.87074 26 11 H 1S 0.85783 27 12 C 1S 1.08631 28 1PX 1.07748 29 1PY 1.00094 30 1PZ 1.09983 31 13 H 1S 0.85782 32 14 H 1S 0.87073 33 15 C 1S 1.12671 34 1PX 0.96820 35 1PY 0.68783 36 1PZ 1.00382 37 16 H 1S 0.87190 38 17 H 1S 0.87367 39 18 O 1S 1.85724 40 1PX 1.45284 41 1PY 1.40150 42 1PZ 1.71429 43 19 O 1S 1.85724 44 1PX 1.45281 45 1PY 1.40151 46 1PZ 1.71433 47 20 C 1S 1.12965 48 1PX 0.88919 49 1PY 0.97600 50 1PZ 0.99902 51 21 H 1S 0.82533 52 22 C 1S 1.12966 53 1PX 0.88920 54 1PY 0.97597 55 1PZ 0.99904 56 23 H 1S 0.82533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174426 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174507 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.096694 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856690 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856686 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867939 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867941 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264542 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870737 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857827 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264564 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870734 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786554 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871905 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873671 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425870 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425891 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.993853 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.825331 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.993868 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.825335 Mulliken charges: 1 1 C -0.174426 2 C -0.174507 3 C -0.096615 4 C -0.096694 5 H 0.143310 6 H 0.143314 7 H 0.132061 8 H 0.132059 9 C -0.264542 10 H 0.129263 11 H 0.142173 12 C -0.264564 13 H 0.142181 14 H 0.129266 15 C 0.213446 16 H 0.128095 17 H 0.126329 18 O -0.425870 19 O -0.425891 20 C 0.006147 21 H 0.174669 22 C 0.006132 23 H 0.174665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031117 2 C -0.031193 3 C 0.035445 4 C 0.035365 9 C 0.006894 12 C 0.006883 15 C 0.467870 18 O -0.425870 19 O -0.425891 20 C 0.180816 22 C 0.180797 APT charges: 1 1 C -0.220477 2 C -0.220628 3 C -0.033767 4 C -0.033888 5 H 0.156505 6 H 0.156513 7 H 0.123993 8 H 0.123981 9 C -0.275273 10 H 0.120268 11 H 0.137791 12 C -0.275294 13 H 0.137789 14 H 0.120283 15 C 0.387571 16 H 0.104248 17 H 0.060217 18 O -0.592464 19 O -0.592418 20 C 0.147680 21 H 0.159937 22 C 0.147523 23 H 0.159965 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063972 2 C -0.064114 3 C 0.090225 4 C 0.090093 9 C -0.017214 12 C -0.017222 15 C 0.552037 18 O -0.592464 19 O -0.592418 20 C 0.307616 22 C 0.307488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1532 Y= 0.0000 Z= -0.8205 Tot= 1.4153 N-N= 3.821419409079D+02 E-N=-6.880765121613D+02 KE=-3.752892046960D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023685 2 O -1.086769 -1.118409 3 O -1.057414 -0.868341 4 O -0.964275 -0.969584 5 O -0.953676 -0.967505 6 O -0.944923 -0.984036 7 O -0.867809 -0.803183 8 O -0.801063 -0.735988 9 O -0.787715 -0.817663 10 O -0.765501 -0.794923 11 O -0.658264 -0.633343 12 O -0.634238 -0.606774 13 O -0.621553 -0.602757 14 O -0.602478 -0.640966 15 O -0.583668 -0.555586 16 O -0.567804 -0.543460 17 O -0.552643 -0.507345 18 O -0.528804 -0.499504 19 O -0.502935 -0.527590 20 O -0.499280 -0.493971 21 O -0.493850 -0.487829 22 O -0.486208 -0.342744 23 O -0.463796 -0.415808 24 O -0.461719 -0.470800 25 O -0.443937 -0.403951 26 O -0.429387 -0.448086 27 O -0.423914 -0.445389 28 O -0.388790 -0.382053 29 O -0.308447 -0.370856 30 O -0.298957 -0.302330 31 V 0.016331 -0.300420 32 V 0.017875 -0.285189 33 V 0.061144 -0.190745 34 V 0.083465 -0.151132 35 V 0.089344 -0.257394 36 V 0.113458 -0.133735 37 V 0.143966 -0.214546 38 V 0.148816 -0.227471 39 V 0.162430 -0.159812 40 V 0.168109 -0.154138 41 V 0.173746 -0.219010 42 V 0.184888 -0.270748 43 V 0.185581 -0.196647 44 V 0.188631 -0.267243 45 V 0.192294 -0.245692 46 V 0.199764 -0.226001 47 V 0.207497 -0.259821 48 V 0.208363 -0.240237 49 V 0.212163 -0.257048 50 V 0.217985 -0.270277 51 V 0.219141 -0.261650 52 V 0.227083 -0.263244 53 V 0.230033 -0.261826 54 V 0.236029 -0.243493 55 V 0.239533 -0.246723 56 V 0.241073 -0.215538 Total kinetic energy from orbitals=-3.752892046960D+01 Exact polarizability: 83.329 0.001 86.559 -2.899 0.002 76.887 Approx polarizability: 57.129 0.002 83.073 -0.863 0.002 68.597 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 --- -936.0072 -2.1615 -1.3031 -0.0128 0.0554 0.7438 Low frequencies --- 2.8476 77.0919 127.1886 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3977421 6.6537337 9.7244299 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 -- -936.0072 77.0918 127.1886 Red. masses -- 6.6536 3.9373 4.6142 Frc consts -- 3.4345 0.0138 0.0440 IR Inten -- 0.6473 0.0854 0.2473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.06 0.09 0.12 0.01 -0.05 -0.04 0.05 2 6 -0.03 0.11 -0.06 -0.09 0.12 -0.01 0.05 -0.04 -0.05 3 6 -0.23 0.07 0.24 -0.16 0.06 -0.01 0.20 -0.10 -0.16 4 6 -0.23 -0.07 0.24 0.16 0.06 0.01 -0.20 -0.10 0.16 5 1 0.20 0.05 -0.08 0.16 0.19 0.01 -0.05 -0.01 0.08 6 1 0.20 -0.05 -0.08 -0.16 0.19 -0.01 0.05 -0.01 -0.08 7 1 -0.03 0.02 0.00 -0.26 0.07 -0.04 0.18 -0.09 -0.14 8 1 -0.03 -0.02 0.00 0.26 0.07 0.04 -0.18 -0.09 0.14 9 6 0.01 0.00 0.00 0.03 -0.08 0.08 -0.13 -0.06 0.12 10 1 0.07 -0.01 0.01 -0.09 -0.18 0.11 -0.22 -0.23 0.17 11 1 -0.03 0.02 -0.06 0.09 -0.07 0.24 -0.17 0.16 0.20 12 6 0.01 0.00 0.00 -0.03 -0.08 -0.08 0.13 -0.06 -0.12 13 1 -0.03 -0.02 -0.06 -0.09 -0.07 -0.24 0.17 0.16 -0.20 14 1 0.07 0.01 0.01 0.09 -0.18 -0.11 0.22 -0.23 -0.17 15 6 0.02 0.00 0.01 0.00 -0.17 0.00 0.00 0.02 0.00 16 1 0.02 0.00 0.01 0.00 -0.15 0.00 0.00 0.04 0.00 17 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 -0.11 0.00 18 8 0.00 -0.01 0.01 -0.03 -0.06 -0.16 -0.01 0.06 -0.11 19 8 0.00 0.01 0.01 0.03 -0.06 0.16 0.01 0.06 0.11 20 6 0.24 0.13 -0.22 -0.05 0.07 -0.05 0.04 0.12 -0.08 21 1 -0.28 -0.13 0.30 -0.08 0.18 -0.15 -0.16 0.12 0.03 22 6 0.24 -0.13 -0.22 0.05 0.07 0.05 -0.04 0.12 0.08 23 1 -0.28 0.13 0.30 0.08 0.18 0.15 0.16 0.12 -0.03 4 5 6 A A A Frequencies -- 158.6442 182.4360 203.9721 Red. masses -- 2.9489 2.2856 3.5197 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2243 0.0946 7.7988 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.06 -0.05 0.07 0.04 0.13 0.00 -0.12 2 6 0.14 0.00 -0.06 0.05 0.07 -0.04 0.13 0.00 -0.12 3 6 0.05 0.00 -0.03 0.05 0.01 -0.08 -0.01 0.00 -0.07 4 6 0.05 0.00 -0.03 -0.05 0.01 0.08 -0.01 0.00 -0.07 5 1 0.20 0.00 -0.10 -0.12 0.09 0.09 0.25 0.00 -0.19 6 1 0.20 0.00 -0.10 0.12 0.09 -0.09 0.25 0.00 -0.19 7 1 0.05 0.00 -0.05 0.07 0.00 -0.15 -0.04 0.01 -0.09 8 1 0.05 0.00 -0.05 -0.07 0.00 0.15 -0.04 -0.01 -0.09 9 6 -0.01 0.00 0.05 0.09 -0.01 -0.10 -0.08 0.00 0.02 10 1 -0.09 0.00 0.05 0.39 0.13 -0.14 -0.17 0.00 0.02 11 1 0.02 0.00 0.13 0.03 -0.17 -0.40 -0.05 0.00 0.10 12 6 -0.01 0.00 0.05 -0.09 -0.01 0.10 -0.08 0.00 0.02 13 1 0.02 0.00 0.13 -0.03 -0.17 0.40 -0.05 0.00 0.10 14 1 -0.09 0.00 0.05 -0.39 0.13 0.14 -0.17 0.00 0.02 15 6 -0.22 0.00 0.21 0.00 -0.03 0.00 0.11 0.00 -0.08 16 1 -0.12 0.00 0.54 0.00 0.06 0.00 -0.01 0.00 -0.47 17 1 -0.56 0.00 0.16 0.00 -0.13 0.00 0.52 0.00 -0.02 18 8 -0.05 0.01 0.00 0.07 -0.02 -0.10 -0.10 -0.01 0.19 19 8 -0.05 -0.01 0.00 -0.07 -0.02 0.10 -0.10 0.01 0.19 20 6 0.01 0.00 -0.09 0.04 -0.02 -0.03 0.02 0.00 0.00 21 1 0.04 0.00 -0.10 -0.02 -0.04 0.01 0.08 0.00 -0.02 22 6 0.01 0.00 -0.09 -0.04 -0.02 0.03 0.02 0.00 0.00 23 1 0.04 0.00 -0.10 0.02 -0.04 -0.01 0.08 0.00 -0.02 7 8 9 A A A Frequencies -- 224.7378 256.3692 359.3479 Red. masses -- 4.4997 4.4626 2.9002 Frc consts -- 0.1339 0.1728 0.2206 IR Inten -- 0.0084 6.4289 2.7755 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.04 0.00 0.09 0.15 0.00 -0.05 2 6 -0.02 0.00 0.02 0.04 0.00 0.09 0.15 0.00 -0.05 3 6 -0.01 0.04 0.04 0.08 0.01 0.08 -0.11 0.02 0.06 4 6 0.01 0.04 -0.04 0.08 -0.01 0.08 -0.11 -0.02 0.06 5 1 0.05 -0.01 -0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 6 1 -0.05 -0.01 0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 7 1 0.06 0.04 0.06 0.08 0.01 0.12 -0.27 0.05 0.14 8 1 -0.06 0.04 -0.06 0.08 -0.01 0.12 -0.27 -0.05 0.14 9 6 -0.06 0.11 0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 10 1 -0.28 0.01 0.10 0.39 0.00 -0.08 0.21 0.01 -0.09 11 1 -0.03 0.24 0.29 0.15 0.00 -0.26 -0.06 -0.01 -0.30 12 6 0.06 0.11 -0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 13 1 0.03 0.24 -0.29 0.15 0.00 -0.26 -0.06 0.01 -0.30 14 1 0.28 0.01 -0.10 0.39 0.00 -0.08 0.21 -0.01 -0.09 15 6 0.00 0.06 0.00 -0.10 0.00 -0.09 -0.01 0.00 0.02 16 1 0.00 0.30 0.00 -0.16 0.00 -0.29 0.02 0.00 0.10 17 1 0.00 -0.07 0.00 0.11 0.00 -0.06 -0.08 0.00 0.01 18 8 0.24 -0.02 -0.12 -0.19 -0.01 0.06 0.03 0.01 -0.04 19 8 -0.24 -0.02 0.12 -0.19 0.01 0.06 0.03 -0.01 -0.04 20 6 0.07 -0.17 0.01 -0.08 0.00 -0.09 -0.10 -0.01 0.15 21 1 0.13 -0.24 0.05 -0.06 -0.01 -0.09 -0.12 0.01 0.14 22 6 -0.07 -0.17 -0.01 -0.08 0.00 -0.09 -0.10 0.01 0.15 23 1 -0.13 -0.24 -0.05 -0.06 0.01 -0.09 -0.12 -0.01 0.14 10 11 12 A A A Frequencies -- 456.2457 527.1879 534.9952 Red. masses -- 2.5009 5.0119 4.4476 Frc consts -- 0.3067 0.8207 0.7500 IR Inten -- 0.5439 1.2061 1.6752 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.08 0.02 -0.14 0.17 -0.13 0.11 -0.06 2 6 -0.19 0.02 0.08 -0.02 -0.14 -0.17 0.13 0.11 0.06 3 6 0.07 -0.02 -0.05 -0.11 -0.03 -0.10 0.00 0.05 0.08 4 6 -0.07 -0.02 0.05 0.11 -0.03 0.10 0.00 0.05 -0.08 5 1 0.56 0.08 -0.25 -0.12 -0.04 0.30 -0.28 0.02 -0.01 6 1 -0.56 0.08 0.25 0.12 -0.04 -0.30 0.28 0.02 0.01 7 1 0.07 -0.01 -0.02 -0.06 -0.01 0.08 -0.17 0.07 0.05 8 1 -0.07 -0.01 0.02 0.06 -0.01 -0.08 0.17 0.07 -0.05 9 6 0.00 0.03 -0.01 0.16 0.18 0.12 -0.06 -0.09 -0.04 10 1 0.12 0.05 -0.01 0.19 0.13 0.14 -0.20 -0.11 -0.03 11 1 -0.05 0.02 -0.14 0.19 0.14 0.17 -0.02 -0.06 0.09 12 6 0.00 0.03 0.01 -0.16 0.18 -0.12 0.06 -0.09 0.04 13 1 0.05 0.02 0.14 -0.19 0.14 -0.17 0.02 -0.06 -0.09 14 1 -0.12 0.05 0.01 -0.19 0.13 -0.14 0.20 -0.11 0.03 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.02 -0.02 0.03 -0.02 -0.03 0.05 -0.01 -0.05 0.08 19 8 0.02 -0.02 -0.03 0.02 -0.03 -0.05 0.01 -0.05 -0.08 20 6 0.09 -0.01 -0.08 0.12 0.01 -0.13 0.21 -0.01 -0.23 21 1 0.02 -0.03 -0.01 0.14 0.05 -0.16 0.28 0.05 -0.29 22 6 -0.09 -0.01 0.08 -0.12 0.01 0.13 -0.21 -0.01 0.23 23 1 -0.02 -0.03 0.01 -0.14 0.05 0.16 -0.28 0.05 0.29 13 14 15 A A A Frequencies -- 569.9047 695.6785 769.0846 Red. masses -- 5.8597 6.8217 1.2592 Frc consts -- 1.1213 1.9452 0.4388 IR Inten -- 3.3537 0.4104 16.3004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 -0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 0.04 0.34 -0.02 0.00 0.02 0.01 0.00 0.04 0.00 4 6 0.04 -0.34 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 5 1 -0.10 0.19 -0.05 -0.03 0.01 0.02 -0.08 0.02 0.04 6 1 -0.10 -0.19 -0.05 -0.03 -0.01 0.02 -0.08 -0.02 0.04 7 1 0.03 0.33 0.03 -0.04 0.03 0.05 -0.05 0.04 0.02 8 1 0.03 -0.33 0.03 -0.04 -0.03 0.05 -0.05 -0.04 0.02 9 6 0.15 -0.04 0.12 0.01 0.00 0.01 -0.05 0.00 0.08 10 1 -0.07 0.04 0.08 0.03 0.01 0.00 0.36 0.26 -0.02 11 1 0.13 0.12 0.23 0.00 0.00 -0.02 -0.10 -0.25 -0.35 12 6 0.15 0.04 0.12 0.01 0.00 0.01 -0.05 0.00 0.08 13 1 0.13 -0.12 0.23 0.00 0.00 -0.02 -0.10 0.25 -0.35 14 1 -0.07 -0.04 0.08 0.03 -0.01 0.00 0.36 -0.26 -0.02 15 6 -0.01 0.00 -0.01 0.22 0.00 0.18 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.22 0.00 0.12 0.00 0.00 0.00 17 1 -0.02 0.00 -0.01 0.43 0.00 0.22 0.00 0.00 0.00 18 8 -0.01 0.00 -0.01 0.00 0.37 0.00 0.01 -0.01 0.00 19 8 -0.01 0.00 -0.01 0.00 -0.37 0.00 0.01 0.01 0.00 20 6 -0.06 0.00 0.09 -0.14 0.03 -0.13 0.01 -0.02 -0.02 21 1 -0.12 0.02 0.10 0.16 -0.32 0.08 0.20 0.07 -0.20 22 6 -0.06 0.00 0.09 -0.14 -0.03 -0.13 0.01 0.02 -0.02 23 1 -0.12 -0.02 0.10 0.16 0.32 0.08 0.20 -0.07 -0.20 16 17 18 A A A Frequencies -- 778.1720 788.6947 824.0674 Red. masses -- 5.5394 1.1473 2.2536 Frc consts -- 1.9763 0.4205 0.9017 IR Inten -- 1.1551 50.1443 16.0558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.06 -0.06 -0.01 0.01 -0.02 0.06 -0.12 2 6 0.00 0.04 0.06 -0.06 0.01 0.01 0.02 0.06 0.12 3 6 -0.04 -0.07 0.02 0.02 -0.02 -0.01 -0.03 -0.11 0.03 4 6 0.04 -0.07 -0.02 0.02 0.02 -0.01 0.03 -0.11 -0.03 5 1 -0.10 0.04 0.01 0.40 0.06 -0.20 -0.19 0.02 -0.03 6 1 0.10 0.04 -0.01 0.40 -0.06 -0.20 0.19 0.02 0.03 7 1 0.27 -0.13 -0.23 0.40 -0.09 -0.25 0.22 -0.16 -0.19 8 1 -0.27 -0.13 0.23 0.40 0.09 -0.25 -0.22 -0.16 0.19 9 6 0.05 0.03 0.00 0.00 -0.01 0.02 0.09 0.04 0.01 10 1 -0.05 0.04 0.00 0.11 0.07 -0.01 -0.11 0.05 0.00 11 1 0.09 0.03 0.11 -0.01 -0.08 -0.10 0.15 0.05 0.22 12 6 -0.05 0.03 0.00 0.00 0.01 0.02 -0.09 0.04 -0.01 13 1 -0.09 0.03 -0.11 -0.01 0.08 -0.10 -0.15 0.05 -0.22 14 1 0.05 0.04 0.00 0.11 -0.07 -0.01 0.10 0.05 0.00 15 6 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 16 1 0.00 -0.17 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 17 1 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 18 8 -0.16 0.14 -0.09 0.00 0.01 -0.01 0.01 -0.03 0.01 19 8 0.16 0.14 0.09 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 20 6 -0.11 -0.25 -0.17 -0.02 0.02 0.03 0.08 0.07 0.04 21 1 -0.16 -0.26 -0.13 -0.11 -0.01 0.10 -0.26 -0.10 0.36 22 6 0.11 -0.25 0.17 -0.02 -0.02 0.03 -0.08 0.07 -0.04 23 1 0.16 -0.26 0.13 -0.11 0.01 0.10 0.26 -0.10 -0.36 19 20 21 A A A Frequencies -- 860.7964 862.1295 931.7616 Red. masses -- 1.3662 1.1624 1.6622 Frc consts -- 0.5964 0.5090 0.8503 IR Inten -- 18.4758 13.9865 1.7920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 0.05 -0.01 -0.04 -0.11 0.04 -0.03 2 6 0.01 0.04 0.04 0.05 0.01 -0.04 0.11 0.04 0.03 3 6 0.01 -0.07 -0.01 0.03 -0.02 -0.02 0.01 -0.08 -0.01 4 6 -0.01 -0.07 0.01 0.03 0.02 -0.02 -0.01 -0.08 0.01 5 1 -0.01 0.06 -0.02 -0.35 -0.05 0.15 0.26 0.07 -0.21 6 1 0.02 0.05 0.02 -0.35 0.05 0.15 -0.26 0.07 0.21 7 1 0.18 -0.11 -0.14 0.10 -0.04 -0.11 -0.49 0.03 0.27 8 1 -0.18 -0.11 0.14 0.10 0.04 -0.10 0.49 0.03 -0.27 9 6 0.02 0.02 0.01 -0.02 0.01 0.02 0.02 0.03 0.06 10 1 0.02 0.02 0.02 0.08 0.11 -0.03 0.16 0.07 0.05 11 1 0.01 0.06 0.03 0.01 -0.14 -0.08 -0.04 0.06 -0.08 12 6 -0.02 0.02 -0.01 -0.02 -0.01 0.02 -0.02 0.03 -0.06 13 1 -0.01 0.05 -0.03 0.01 0.14 -0.08 0.04 0.06 0.08 14 1 -0.02 0.02 -0.02 0.08 -0.11 -0.03 -0.16 0.07 -0.05 15 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 1 0.00 0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.03 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 19 8 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 20 6 -0.06 0.01 0.02 0.00 0.02 0.01 -0.01 -0.02 0.01 21 1 0.40 0.26 -0.43 -0.35 -0.16 0.36 -0.04 -0.01 0.02 22 6 0.06 0.01 -0.02 0.00 -0.02 0.01 0.01 -0.02 -0.01 23 1 -0.40 0.26 0.43 -0.35 0.16 0.36 0.04 -0.01 -0.02 22 23 24 A A A Frequencies -- 945.5549 958.4786 970.0103 Red. masses -- 1.4367 1.4857 2.0522 Frc consts -- 0.7568 0.8042 1.1377 IR Inten -- 0.0780 0.0000 56.5029 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.01 -0.10 -0.02 0.06 0.00 0.00 0.01 2 6 0.06 0.01 0.01 0.10 -0.02 -0.06 0.00 0.00 -0.01 3 6 -0.03 0.06 0.05 0.00 0.04 0.01 0.00 0.00 0.00 4 6 -0.03 -0.06 0.05 0.00 0.04 -0.01 0.00 0.00 0.00 5 1 -0.24 -0.01 0.18 0.50 0.01 -0.25 0.01 0.00 0.00 6 1 -0.24 0.01 0.18 -0.50 0.01 0.25 -0.01 0.00 0.00 7 1 0.46 -0.05 -0.22 0.22 -0.02 -0.16 0.03 -0.01 -0.03 8 1 0.46 0.05 -0.22 -0.22 -0.02 0.16 -0.03 -0.01 0.03 9 6 -0.04 -0.06 -0.05 0.05 -0.01 -0.05 0.00 0.00 -0.01 10 1 -0.05 -0.16 0.00 -0.18 -0.05 -0.03 -0.04 0.01 -0.02 11 1 -0.08 0.08 -0.03 0.14 -0.04 0.20 0.02 -0.01 0.02 12 6 -0.04 0.06 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.01 13 1 -0.08 -0.08 -0.03 -0.14 -0.04 -0.20 -0.02 -0.01 -0.02 14 1 -0.05 0.16 0.00 0.18 -0.05 0.03 0.04 0.01 0.02 15 6 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.22 0.00 16 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.63 0.00 17 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 18 8 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.12 0.00 19 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.12 0.00 20 6 -0.01 0.01 0.02 0.01 0.01 0.00 -0.04 0.01 -0.02 21 1 0.12 0.17 -0.20 0.02 -0.01 0.01 -0.39 0.30 -0.14 22 6 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 0.01 0.02 23 1 0.12 -0.17 -0.20 -0.02 -0.01 -0.01 0.39 0.30 0.14 25 26 27 A A A Frequencies -- 992.4024 997.4089 1006.3335 Red. masses -- 1.4932 2.3956 1.6743 Frc consts -- 0.8665 1.4041 0.9990 IR Inten -- 0.7625 4.0093 0.6899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 -0.04 -0.05 -0.01 -0.03 2 6 0.00 0.00 0.00 0.01 0.02 -0.04 0.05 -0.01 0.03 3 6 -0.01 -0.01 0.00 -0.10 -0.07 -0.02 -0.03 0.06 0.05 4 6 -0.01 0.01 0.00 -0.10 0.07 -0.02 0.03 0.06 -0.05 5 1 -0.02 -0.01 -0.01 -0.17 -0.13 -0.03 0.01 -0.18 -0.17 6 1 -0.02 0.01 -0.01 -0.17 0.13 -0.03 -0.02 -0.18 0.17 7 1 -0.01 -0.01 -0.05 -0.03 -0.13 -0.44 0.33 -0.02 -0.13 8 1 -0.01 0.01 -0.05 -0.03 0.13 -0.44 -0.33 -0.02 0.13 9 6 0.01 0.02 0.01 0.11 0.15 0.08 -0.01 -0.01 0.14 10 1 0.01 0.02 0.01 0.07 0.12 0.06 0.42 -0.12 0.16 11 1 0.01 0.02 0.01 0.04 0.22 0.06 -0.08 -0.12 -0.20 12 6 0.01 -0.02 0.01 0.11 -0.15 0.08 0.01 -0.01 -0.14 13 1 0.01 -0.02 0.01 0.04 -0.22 0.06 0.08 -0.12 0.20 14 1 0.01 -0.02 0.01 0.08 -0.12 0.06 -0.42 -0.12 -0.16 15 6 -0.12 0.00 0.14 0.05 0.00 -0.01 0.00 0.01 0.00 16 1 -0.31 0.00 -0.64 0.08 0.00 0.14 0.00 0.04 0.00 17 1 0.63 0.00 0.19 -0.12 0.00 -0.03 0.00 -0.05 0.00 18 8 0.02 0.00 -0.05 -0.03 0.02 -0.01 -0.01 -0.01 0.00 19 8 0.02 0.00 -0.05 -0.03 -0.02 -0.01 0.01 -0.01 0.00 20 6 0.02 0.00 0.01 -0.01 0.02 0.04 0.02 0.01 0.00 21 1 -0.02 0.07 -0.04 0.08 0.20 -0.18 -0.01 -0.01 0.03 22 6 0.02 0.00 0.01 -0.01 -0.02 0.04 -0.02 0.01 0.00 23 1 -0.02 -0.07 -0.04 0.08 -0.20 -0.18 0.01 -0.01 -0.03 28 29 30 A A A Frequencies -- 1036.7789 1043.7119 1049.3995 Red. masses -- 1.1222 1.7907 2.1144 Frc consts -- 0.7107 1.1493 1.3719 IR Inten -- 4.8450 35.4815 12.8416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.06 3 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.13 0.08 -0.03 4 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.13 0.08 0.03 5 1 0.01 0.00 0.00 0.04 0.02 -0.01 -0.19 -0.29 -0.13 6 1 -0.01 0.00 0.00 0.04 -0.02 -0.01 0.19 -0.29 0.13 7 1 0.03 -0.01 -0.03 -0.09 0.03 0.11 -0.14 0.12 0.19 8 1 -0.03 -0.01 0.03 -0.09 -0.03 0.11 0.14 0.12 -0.19 9 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.13 -0.01 0.01 10 1 0.01 0.01 0.00 -0.02 0.04 -0.03 0.01 -0.27 0.10 11 1 -0.01 0.00 -0.02 0.04 -0.11 0.01 0.22 -0.11 0.25 12 6 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.13 -0.01 -0.01 13 1 0.01 0.00 0.02 0.04 0.11 0.01 -0.22 -0.11 -0.25 14 1 -0.01 0.01 0.00 -0.02 -0.04 -0.03 -0.01 -0.27 -0.10 15 6 0.00 0.02 0.00 0.18 0.00 0.14 0.00 0.05 0.00 16 1 0.00 -0.56 0.00 0.15 0.00 0.15 0.00 -0.14 0.00 17 1 0.00 0.77 0.00 0.13 0.00 0.11 0.00 0.10 0.00 18 8 0.04 -0.02 -0.01 -0.05 -0.05 -0.03 -0.02 -0.01 -0.03 19 8 -0.04 -0.02 0.01 -0.05 0.05 -0.03 0.02 -0.01 0.03 20 6 -0.02 0.00 -0.03 0.00 0.03 -0.01 0.00 -0.02 0.04 21 1 -0.17 0.09 -0.04 -0.41 0.42 -0.21 0.11 0.04 -0.08 22 6 0.02 0.00 0.03 0.00 -0.03 -0.01 0.00 -0.02 -0.04 23 1 0.17 0.09 0.04 -0.41 -0.42 -0.21 -0.11 0.04 0.08 31 32 33 A A A Frequencies -- 1064.6993 1091.6381 1111.7170 Red. masses -- 3.9904 2.7105 1.7737 Frc consts -- 2.6652 1.9031 1.2916 IR Inten -- 0.2485 21.4419 15.6236 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.03 -0.02 0.02 -0.07 0.08 2 6 -0.01 0.00 0.03 0.00 -0.03 -0.02 0.02 0.07 0.08 3 6 0.04 0.02 -0.01 -0.03 -0.01 -0.01 0.01 0.08 0.01 4 6 -0.04 0.02 0.01 -0.03 0.01 -0.01 0.01 -0.08 0.01 5 1 -0.08 -0.14 -0.08 -0.04 -0.01 -0.03 0.07 -0.02 0.08 6 1 0.08 -0.14 0.08 -0.04 0.01 -0.03 0.07 0.02 0.08 7 1 -0.06 0.03 0.02 0.13 -0.03 0.02 -0.15 0.06 -0.37 8 1 0.06 0.03 -0.02 0.13 0.03 0.02 -0.15 -0.06 -0.37 9 6 0.05 0.00 0.02 0.02 0.00 0.04 -0.02 0.06 -0.06 10 1 0.03 -0.08 0.04 0.15 -0.21 0.12 -0.26 0.34 -0.17 11 1 0.08 -0.07 0.07 -0.18 0.34 -0.13 0.12 -0.20 0.07 12 6 -0.05 0.00 -0.02 0.02 0.00 0.04 -0.02 -0.06 -0.06 13 1 -0.08 -0.07 -0.07 -0.18 -0.34 -0.13 0.12 0.20 0.07 14 1 -0.03 -0.08 -0.04 0.15 0.21 0.12 -0.26 -0.34 -0.17 15 6 0.00 -0.21 0.00 0.10 0.00 0.10 0.02 0.00 0.02 16 1 0.00 0.56 0.00 0.09 0.00 0.10 0.02 0.00 0.03 17 1 0.00 -0.03 0.00 0.22 0.00 0.10 0.07 0.00 0.03 18 8 0.13 0.05 0.11 0.06 -0.14 0.02 0.03 -0.05 0.01 19 8 -0.13 0.05 -0.11 0.06 0.14 0.02 0.03 0.05 0.01 20 6 -0.18 0.02 -0.18 -0.13 -0.03 -0.11 -0.06 -0.01 -0.04 21 1 -0.38 -0.09 0.09 0.04 -0.34 0.11 0.09 -0.13 0.01 22 6 0.18 0.02 0.18 -0.13 0.03 -0.11 -0.06 0.01 -0.04 23 1 0.38 -0.09 -0.09 0.04 0.34 0.11 0.09 0.13 0.01 34 35 36 A A A Frequencies -- 1140.7004 1141.6784 1167.4083 Red. masses -- 1.3702 1.1135 2.5701 Frc consts -- 1.0504 0.8551 2.0637 IR Inten -- 4.6101 1.6782 184.5155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.02 -0.01 2 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 3 6 0.07 0.05 -0.02 -0.02 0.00 0.01 -0.01 -0.01 0.01 4 6 0.07 -0.05 -0.02 0.02 0.00 -0.01 -0.01 0.01 0.01 5 1 0.08 0.11 0.09 0.00 -0.01 -0.01 -0.01 0.06 0.03 6 1 0.08 -0.11 0.09 0.00 -0.01 0.01 -0.01 -0.06 0.03 7 1 -0.25 0.06 -0.26 -0.05 -0.01 -0.08 0.06 -0.01 0.07 8 1 -0.25 -0.06 -0.26 0.05 -0.01 0.08 0.06 0.01 0.07 9 6 -0.05 0.04 0.00 0.03 0.00 -0.06 0.01 0.02 0.00 10 1 0.13 -0.26 0.11 0.09 -0.42 0.11 -0.05 0.06 -0.02 11 1 -0.23 0.33 -0.21 -0.18 0.50 -0.11 0.00 0.00 -0.03 12 6 -0.05 -0.04 0.00 -0.03 0.00 0.06 0.01 -0.02 0.00 13 1 -0.23 -0.33 -0.21 0.18 0.50 0.11 0.00 0.00 -0.03 14 1 0.13 0.26 0.11 -0.09 -0.41 -0.11 -0.05 -0.06 -0.02 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 -0.10 16 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.03 0.00 0.07 17 1 -0.03 0.00 -0.01 0.00 0.01 0.00 0.07 0.00 -0.04 18 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.14 0.04 0.11 19 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.14 -0.04 0.11 20 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.07 21 1 -0.15 0.06 0.03 -0.01 -0.01 0.02 -0.47 0.38 -0.22 22 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.07 23 1 -0.15 -0.06 0.03 0.01 -0.01 -0.02 -0.47 -0.38 -0.22 37 38 39 A A A Frequencies -- 1173.5335 1190.3358 1192.2824 Red. masses -- 1.2154 1.0331 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0103 0.0073 3.4710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.03 -0.01 0.01 -0.02 0.00 0.01 0.00 4 6 0.00 0.03 0.03 0.01 0.01 0.02 0.00 0.01 0.00 5 1 0.07 0.61 0.30 -0.05 -0.31 -0.16 -0.01 -0.06 -0.03 6 1 0.07 -0.61 0.30 0.05 -0.31 0.16 0.01 -0.06 0.03 7 1 0.04 -0.04 0.02 -0.30 0.00 -0.49 -0.03 0.01 -0.05 8 1 0.04 0.04 0.02 0.30 0.00 0.49 0.03 0.01 0.05 9 6 -0.01 0.06 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 -0.03 0.18 -0.06 -0.01 0.00 0.00 11 1 0.05 -0.05 0.05 -0.03 0.06 0.01 -0.01 0.01 -0.01 12 6 -0.01 -0.06 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 13 1 0.05 0.05 0.05 0.03 0.06 -0.01 0.01 0.01 0.01 14 1 0.00 -0.01 0.00 0.03 0.18 0.06 0.01 0.00 0.00 15 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 0.00 16 1 0.01 0.00 0.01 0.00 0.02 0.00 0.00 -0.35 0.00 17 1 0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.42 0.00 18 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.03 0.05 0.03 19 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.03 0.05 -0.03 20 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.05 -0.06 0.04 21 1 0.07 -0.03 0.00 0.06 -0.03 0.01 -0.37 0.39 -0.20 22 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.05 -0.06 -0.04 23 1 0.07 0.03 0.00 -0.06 -0.03 -0.01 0.37 0.39 0.20 40 41 42 A A A Frequencies -- 1201.4210 1269.9928 1276.9428 Red. masses -- 1.1078 1.1119 1.5418 Frc consts -- 0.9421 1.0567 1.4813 IR Inten -- 1.8909 15.8608 4.4242 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.02 0.03 0.02 4 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.02 -0.03 0.02 5 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 -0.15 -0.10 6 1 0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 0.15 -0.10 7 1 0.19 0.01 0.24 0.04 0.01 0.06 0.18 0.02 0.20 8 1 0.19 -0.01 0.24 -0.04 0.01 -0.06 0.18 -0.02 0.20 9 6 0.00 0.04 0.00 -0.04 -0.04 -0.04 -0.01 0.15 0.00 10 1 -0.23 0.37 -0.14 0.46 0.18 -0.07 -0.24 -0.34 0.14 11 1 -0.19 0.34 -0.17 0.07 0.21 0.44 0.02 -0.30 -0.28 12 6 0.00 -0.04 0.00 0.04 -0.04 0.04 -0.01 -0.15 0.00 13 1 -0.19 -0.34 -0.17 -0.07 0.21 -0.44 0.02 0.30 -0.27 14 1 -0.23 -0.37 -0.14 -0.46 0.18 0.07 -0.24 0.34 0.14 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.09 17 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.01 18 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.04 0.00 0.03 -0.02 0.01 0.00 0.04 -0.01 0.00 22 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.04 0.00 0.03 0.02 0.01 0.00 0.04 0.01 0.00 43 44 45 A A A Frequencies -- 1285.3381 1287.3940 1301.8280 Red. masses -- 1.4482 1.1222 1.5250 Frc consts -- 1.4097 1.0959 1.5227 IR Inten -- 39.2237 2.5252 9.8467 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 0.03 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 3 6 0.03 0.03 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.03 4 6 0.03 -0.03 0.02 0.00 0.00 0.00 0.03 -0.01 0.03 5 1 -0.02 -0.13 -0.08 -0.01 -0.02 -0.01 -0.03 -0.19 -0.11 6 1 -0.02 0.13 -0.08 -0.01 0.02 -0.01 0.03 -0.19 0.11 7 1 0.15 0.02 0.17 0.02 0.00 0.03 0.08 0.00 0.14 8 1 0.15 -0.02 0.17 0.02 0.00 0.03 -0.08 0.00 -0.14 9 6 -0.08 0.09 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.45 0.09 -0.01 -0.02 -0.02 0.01 -0.06 0.06 -0.03 11 1 0.09 0.15 0.40 0.00 -0.02 -0.03 -0.04 0.06 -0.04 12 6 -0.08 -0.09 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.09 -0.15 0.40 0.00 0.02 -0.03 0.04 0.06 0.04 14 1 0.45 -0.09 -0.01 -0.02 0.02 0.01 0.06 0.06 0.03 15 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 -0.13 0.00 16 1 0.00 0.00 -0.01 0.17 0.00 0.67 0.00 0.60 0.00 17 1 -0.01 0.00 0.00 0.71 0.00 0.07 0.00 0.58 0.00 18 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.05 0.03 -0.03 19 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.05 0.03 0.03 20 6 0.00 0.00 0.00 0.02 0.00 0.01 0.06 -0.05 0.04 21 1 0.01 0.00 -0.01 0.04 -0.02 0.02 -0.10 0.13 -0.08 22 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.06 -0.05 -0.04 23 1 0.01 0.00 -0.01 0.04 0.02 0.02 0.11 0.13 0.08 46 47 48 A A A Frequencies -- 1305.4177 1345.4662 1394.4911 Red. masses -- 1.3635 1.8489 4.6169 Frc consts -- 1.3690 1.9720 5.2897 IR Inten -- 2.3045 17.2346 35.6948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 0.00 0.03 0.01 -0.03 -0.18 -0.07 2 6 0.01 -0.06 0.03 0.00 0.03 -0.01 -0.03 0.18 -0.07 3 6 0.05 0.02 0.06 -0.05 -0.05 -0.05 0.12 -0.08 0.04 4 6 -0.05 0.02 -0.06 0.05 -0.05 0.05 0.12 0.08 0.04 5 1 0.06 0.40 0.23 -0.02 -0.19 -0.11 -0.06 -0.03 0.03 6 1 -0.06 0.40 -0.23 0.02 -0.19 0.11 -0.06 0.03 0.03 7 1 -0.20 0.01 -0.31 -0.03 -0.03 0.00 -0.09 -0.01 0.22 8 1 0.20 0.01 0.31 0.03 -0.03 0.00 -0.09 0.01 0.22 9 6 0.00 0.03 0.01 -0.11 0.11 -0.09 -0.02 -0.02 0.00 10 1 0.12 -0.14 0.07 0.15 -0.42 0.15 -0.09 0.10 -0.04 11 1 0.08 -0.14 0.08 0.17 -0.38 0.10 -0.13 0.18 -0.13 12 6 0.00 0.03 -0.01 0.11 0.11 0.09 -0.02 0.02 0.00 13 1 -0.08 -0.14 -0.08 -0.17 -0.38 -0.10 -0.13 -0.18 -0.13 14 1 -0.12 -0.14 -0.07 -0.15 -0.42 -0.15 -0.09 -0.10 -0.04 15 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 16 1 0.00 0.24 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.03 17 1 0.00 0.23 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 18 8 -0.02 0.02 -0.01 0.00 0.00 0.00 0.02 -0.03 0.00 19 8 0.02 0.02 0.01 0.00 0.00 0.00 0.02 0.03 0.00 20 6 0.03 -0.02 0.02 0.00 0.00 0.00 -0.09 0.30 0.03 21 1 -0.06 0.07 -0.04 0.01 -0.01 0.01 0.42 0.10 -0.01 22 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.09 -0.30 0.03 23 1 0.06 0.07 0.04 -0.01 -0.01 -0.01 0.42 -0.10 -0.01 49 50 51 A A A Frequencies -- 1441.5943 1557.3820 1607.2881 Red. masses -- 3.4397 8.7817 7.9801 Frc consts -- 4.2117 12.5492 12.1464 IR Inten -- 1.2792 17.1264 5.9545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.21 -0.09 0.06 0.34 0.18 0.12 0.19 0.33 2 6 -0.04 -0.21 -0.09 0.06 -0.34 0.18 -0.12 0.19 -0.33 3 6 0.12 -0.02 0.20 -0.11 0.13 -0.19 0.16 -0.15 0.33 4 6 0.12 0.02 0.20 -0.11 -0.13 -0.19 -0.16 -0.15 -0.33 5 1 -0.11 -0.20 -0.29 0.07 0.05 0.02 0.03 -0.32 -0.05 6 1 -0.11 0.20 -0.29 0.07 -0.05 0.02 -0.03 -0.32 0.05 7 1 -0.23 -0.06 -0.38 -0.05 0.09 -0.09 -0.09 -0.14 -0.06 8 1 -0.23 0.06 -0.38 -0.05 -0.09 -0.09 0.09 -0.14 0.06 9 6 -0.03 -0.01 -0.03 0.02 0.02 0.01 0.04 0.01 0.04 10 1 -0.14 0.13 -0.07 0.12 -0.11 0.04 0.16 -0.10 0.04 11 1 -0.06 0.09 -0.06 0.07 -0.10 0.08 0.03 -0.05 0.06 12 6 -0.03 0.01 -0.03 0.02 -0.02 0.01 -0.04 0.01 -0.04 13 1 -0.06 -0.09 -0.06 0.07 0.10 0.08 -0.03 -0.05 -0.06 14 1 -0.14 -0.13 -0.07 0.12 0.11 0.04 -0.16 -0.10 -0.04 15 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 6 -0.01 0.01 0.00 0.01 0.36 -0.02 0.02 0.01 0.00 21 1 0.04 0.00 -0.01 0.11 0.09 0.22 -0.05 -0.01 0.04 22 6 -0.01 -0.01 0.00 0.01 -0.36 -0.02 -0.02 0.01 0.00 23 1 0.04 0.00 -0.01 0.11 -0.09 0.22 0.05 -0.01 -0.04 52 53 54 A A A Frequencies -- 2653.2027 2661.2387 2675.5180 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5036 25.0307 69.6841 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 10 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 11 1 -0.48 -0.18 0.16 0.00 0.00 0.00 0.48 0.19 -0.16 12 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 13 1 0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 14 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 0.17 -0.42 15 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.61 0.00 0.15 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.08 0.00 0.77 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 55 56 57 A A A Frequencies -- 2699.4892 2737.0299 2738.5927 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6714 4.7064 IR Inten -- 28.9514 1.0348 25.6655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.04 0.01 4 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.04 -0.01 5 1 0.00 0.00 -0.01 -0.03 0.04 -0.06 0.06 -0.07 0.11 6 1 0.00 0.00 -0.01 0.03 0.04 0.06 -0.06 -0.07 -0.11 7 1 0.00 0.00 0.00 -0.05 -0.32 0.03 0.08 0.52 -0.05 8 1 0.00 0.00 0.00 0.05 -0.32 -0.04 -0.08 0.51 0.05 9 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 10 1 0.00 0.00 0.01 -0.03 0.16 0.43 -0.02 0.10 0.27 11 1 0.00 0.00 0.00 0.35 0.13 -0.15 0.21 0.07 -0.09 12 6 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 -0.02 0.01 13 1 0.00 0.00 0.00 -0.35 0.13 0.15 -0.19 0.07 0.08 14 1 0.00 0.00 0.01 0.03 0.15 -0.43 0.02 0.09 -0.25 15 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 21 1 0.01 0.01 0.02 0.04 0.08 0.08 -0.09 -0.18 -0.18 22 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 23 1 0.01 -0.01 0.02 -0.04 0.08 -0.08 0.09 -0.18 0.18 58 59 60 A A A Frequencies -- 2738.7388 2742.8069 2748.2297 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6278 4.7458 4.7802 IR Inten -- 39.2857 9.6930 204.9076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 -0.02 0.00 4 6 -0.01 0.01 0.00 0.00 0.05 0.01 0.00 -0.02 0.00 5 1 0.00 0.00 0.00 -0.06 0.08 -0.11 0.02 -0.02 0.03 6 1 0.00 0.00 0.00 -0.06 -0.08 -0.11 -0.02 -0.02 -0.03 7 1 0.02 0.16 -0.02 0.09 0.63 -0.07 0.04 0.28 -0.03 8 1 0.03 -0.18 -0.02 0.09 -0.63 -0.07 -0.04 0.28 0.03 9 6 -0.03 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 10 1 -0.04 0.17 0.48 0.01 -0.04 -0.12 0.00 0.01 0.04 11 1 0.38 0.14 -0.16 -0.08 -0.03 0.04 0.02 0.01 -0.01 12 6 -0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.40 -0.14 -0.17 -0.08 0.03 0.04 -0.02 0.01 0.01 14 1 -0.04 -0.18 0.50 0.01 0.04 -0.12 0.00 0.01 -0.04 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 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.04 -0.03 21 1 0.00 0.00 0.00 0.06 0.13 0.13 0.21 0.42 0.43 22 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.04 0.03 23 1 -0.01 0.01 -0.01 0.06 -0.13 0.13 -0.21 0.42 -0.43 61 62 63 A A A Frequencies -- 2754.8446 2758.5169 2769.1141 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.1345 65.8419 57.1267 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.02 0.03 -0.04 -0.02 0.02 -0.04 2 6 0.01 0.00 0.01 0.02 0.03 0.04 -0.02 -0.02 -0.04 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 5 1 -0.08 0.09 -0.14 0.28 -0.34 0.52 0.28 -0.33 0.50 6 1 -0.08 -0.09 -0.14 -0.28 -0.34 -0.52 0.28 0.33 0.51 7 1 0.02 0.15 -0.02 -0.02 -0.17 0.02 0.03 0.18 -0.02 8 1 0.02 -0.15 -0.02 0.02 -0.17 -0.02 0.03 -0.18 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 11 1 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 14 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.01 21 1 -0.21 -0.44 -0.45 0.01 0.02 0.02 -0.04 -0.09 -0.09 22 6 0.02 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 23 1 -0.21 0.44 -0.45 -0.01 0.02 -0.02 -0.04 0.09 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.922431668.828681815.08778 X 0.99938 0.00000 0.03515 Y 0.00000 1.00000 0.00001 Z -0.03515 -0.00001 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95335 1.08144 0.99430 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.6 (Joules/Mol) 112.09909 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.92 183.00 228.25 262.48 293.47 (Kelvin) 323.35 368.86 517.02 656.43 758.50 769.74 819.96 1000.92 1106.54 1119.61 1134.75 1185.65 1238.49 1240.41 1340.60 1360.44 1379.04 1395.63 1427.84 1435.05 1447.89 1491.69 1501.67 1509.85 1531.86 1570.62 1599.51 1641.21 1642.62 1679.64 1688.45 1712.63 1715.43 1728.57 1827.23 1837.23 1849.31 1852.27 1873.04 1878.20 1935.82 2006.36 2074.13 2240.72 2312.53 3817.36 3828.92 3849.47 3883.96 3937.97 3940.22 3940.43 3946.28 3954.08 3963.60 3968.89 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182005 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.344 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525886D-66 -66.279108 -152.613286 Total V=0 0.776246D+16 15.890000 36.588076 Vib (Bot) 0.119122D-79 -79.924006 -184.031826 Vib (Bot) 1 0.267259D+01 0.426932 0.983047 Vib (Bot) 2 0.160398D+01 0.205198 0.472486 Vib (Bot) 3 0.127486D+01 0.105463 0.242838 Vib (Bot) 4 0.110001D+01 0.041396 0.095317 Vib (Bot) 5 0.976064D+00 -0.010521 -0.024227 Vib (Bot) 6 0.878389D+00 -0.056313 -0.129665 Vib (Bot) 7 0.758970D+00 -0.119775 -0.275793 Vib (Bot) 8 0.510286D+00 -0.292186 -0.672784 Vib (Bot) 9 0.373955D+00 -0.427181 -0.983621 Vib (Bot) 10 0.304156D+00 -0.516903 -1.190214 Vib (Bot) 11 0.297542D+00 -0.526451 -1.212198 Vib (Bot) 12 0.270080D+00 -0.568508 -1.309037 Vib (V=0) 0.175833D+03 2.245101 5.169537 Vib (V=0) 1 0.321896D+01 0.507715 1.169057 Vib (V=0) 2 0.218010D+01 0.338477 0.779372 Vib (V=0) 3 0.186941D+01 0.271704 0.625621 Vib (V=0) 4 0.170831D+01 0.232567 0.535505 Vib (V=0) 5 0.159668D+01 0.203217 0.467925 Vib (V=0) 6 0.151073D+01 0.179186 0.412591 Vib (V=0) 7 0.140886D+01 0.148869 0.342784 Vib (V=0) 8 0.121442D+01 0.084368 0.194264 Vib (V=0) 9 0.112437D+01 0.050911 0.117226 Vib (V=0) 10 0.108524D+01 0.035528 0.081805 Vib (V=0) 11 0.108183D+01 0.034161 0.078658 Vib (V=0) 12 0.106828D+01 0.028685 0.066051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598851D+06 5.777319 13.302768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008657 -0.000018578 0.000009576 2 6 -0.000009331 0.000018495 0.000007335 3 6 0.000002458 -0.000006970 -0.000016881 4 6 0.000003538 0.000007674 -0.000015606 5 1 0.000001512 -0.000000132 0.000001054 6 1 0.000000406 0.000000153 0.000000378 7 1 0.000001418 -0.000000528 0.000000248 8 1 0.000000498 0.000000314 0.000000096 9 6 0.000000958 0.000000732 0.000000215 10 1 -0.000000646 -0.000001710 0.000001065 11 1 0.000000304 0.000000746 -0.000001058 12 6 -0.000000639 0.000000797 0.000002215 13 1 0.000000518 -0.000001845 -0.000002559 14 1 -0.000004039 0.000001972 -0.000000648 15 6 0.000000632 -0.000000383 0.000001592 16 1 0.000000063 -0.000000074 -0.000000279 17 1 -0.000000237 0.000000028 0.000000007 18 8 -0.000001415 -0.000000422 -0.000000983 19 8 -0.000001238 0.000000359 0.000002345 20 6 0.000001758 0.000014361 0.000003210 21 1 0.000005390 0.000001377 0.000002721 22 6 -0.000002839 -0.000014533 -0.000000760 23 1 0.000009589 -0.000001830 0.000006717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018578 RMS 0.000005814 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013988 RMS 0.000002248 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 --- -0.08966 0.00084 0.00187 0.00251 0.00476 Eigenvalues --- 0.00603 0.00924 0.01086 0.01230 0.01541 Eigenvalues --- 0.01675 0.01762 0.02031 0.02137 0.02373 Eigenvalues --- 0.02511 0.02748 0.02860 0.03141 0.03204 Eigenvalues --- 0.03255 0.03542 0.04014 0.04389 0.05106 Eigenvalues --- 0.05235 0.05363 0.05659 0.05710 0.06032 Eigenvalues --- 0.07034 0.07607 0.08504 0.08892 0.09112 Eigenvalues --- 0.10263 0.10375 0.10486 0.12231 0.18296 Eigenvalues --- 0.22471 0.22475 0.22857 0.23484 0.23897 Eigenvalues --- 0.25135 0.25298 0.25588 0.26398 0.26613 Eigenvalues --- 0.26740 0.27568 0.28149 0.29817 0.29830 Eigenvalues --- 0.30564 0.32194 0.32975 0.35076 0.41937 Eigenvalues --- 0.48696 0.50947 0.57222 Eigenvectors required to have negative eigenvalues: R8 R11 R1 R26 R4 1 -0.56174 -0.56167 -0.15490 0.15229 0.13828 R2 D92 D90 D81 D77 1 0.13826 0.12817 -0.12815 0.10508 -0.10507 Angle between quadratic step and forces= 78.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017387 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66066 -0.00001 0.00000 -0.00003 -0.00003 2.66063 R2 2.62357 0.00001 0.00000 0.00003 0.00003 2.62360 R3 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R4 2.62359 0.00001 0.00000 0.00001 0.00001 2.62360 R5 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R6 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R7 2.85368 0.00000 0.00000 -0.00001 -0.00001 2.85367 R8 4.04773 -0.00001 0.00000 0.00012 0.00012 4.04785 R9 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R10 2.85368 0.00000 0.00000 0.00000 0.00000 2.85367 R11 4.04799 -0.00001 0.00000 -0.00013 -0.00013 4.04785 R12 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R13 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R14 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R15 4.40158 0.00000 0.00000 -0.00005 -0.00005 4.40153 R16 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R17 2.08944 0.00000 0.00000 0.00002 0.00002 2.08945 R18 4.40245 0.00000 0.00000 -0.00092 -0.00092 4.40153 R19 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R20 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R21 2.74590 0.00000 0.00000 -0.00001 -0.00001 2.74589 R22 2.74589 0.00000 0.00000 0.00001 0.00001 2.74589 R23 2.66725 0.00000 0.00000 0.00001 0.00001 2.66726 R24 2.66728 0.00000 0.00000 -0.00002 -0.00002 2.66726 R25 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R26 2.64438 0.00001 0.00000 0.00002 0.00002 2.64440 R27 2.02813 0.00000 0.00000 -0.00001 -0.00001 2.02812 A1 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A2 2.09695 0.00000 0.00000 0.00002 0.00002 2.09696 A3 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A4 2.06022 0.00000 0.00000 0.00002 0.00002 2.06025 A5 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A6 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A7 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09655 A8 2.09442 0.00000 0.00000 0.00008 0.00008 2.09450 A9 1.70236 0.00000 0.00000 -0.00009 -0.00009 1.70227 A10 2.01605 0.00000 0.00000 -0.00002 -0.00002 2.01603 A11 1.71219 0.00000 0.00000 0.00009 0.00009 1.71228 A12 1.66240 0.00000 0.00000 -0.00010 -0.00010 1.66230 A13 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A14 2.09452 0.00000 0.00000 -0.00003 -0.00003 2.09450 A15 1.70227 0.00000 0.00000 0.00000 0.00000 1.70227 A16 2.01602 0.00000 0.00000 0.00001 0.00001 2.01603 A17 1.71226 0.00000 0.00000 0.00002 0.00002 1.71228 A18 1.66226 0.00000 0.00000 0.00004 0.00004 1.66230 A19 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A20 1.87873 0.00000 0.00000 0.00000 0.00000 1.87874 A21 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A22 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A23 1.92715 0.00000 0.00000 -0.00003 -0.00003 1.92713 A24 1.90603 0.00000 0.00000 0.00002 0.00002 1.90605 A25 1.69733 0.00000 0.00000 -0.00012 -0.00012 1.69721 A26 1.96888 0.00000 0.00000 0.00001 0.00001 1.96889 A27 1.87869 0.00000 0.00000 0.00005 0.00005 1.87874 A28 1.93899 0.00000 0.00000 -0.00005 -0.00005 1.93894 A29 1.90601 0.00000 0.00000 0.00004 0.00004 1.90605 A30 1.92717 0.00000 0.00000 -0.00004 -0.00004 1.92713 A31 1.83856 0.00000 0.00000 -0.00001 -0.00001 1.83855 A32 1.69700 0.00000 0.00000 0.00020 0.00020 1.69721 A33 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A34 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A35 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A36 1.89740 0.00000 0.00000 0.00001 0.00001 1.89741 A37 1.89742 0.00000 0.00000 -0.00001 -0.00001 1.89741 A38 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A39 1.86978 0.00000 0.00000 0.00000 0.00000 1.86977 A40 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A41 1.77886 0.00000 0.00000 0.00000 0.00000 1.77887 A42 1.53318 0.00000 0.00000 -0.00004 -0.00004 1.53314 A43 1.88249 0.00000 0.00000 0.00005 0.00005 1.88255 A44 1.94731 0.00000 0.00000 0.00001 0.00001 1.94733 A45 1.90621 0.00000 0.00000 -0.00002 -0.00002 1.90620 A46 2.29954 0.00000 0.00000 -0.00001 -0.00001 2.29954 A47 1.77869 0.00000 0.00000 0.00019 0.00019 1.77888 A48 1.77877 0.00000 0.00000 0.00010 0.00010 1.77887 A49 1.88259 0.00000 0.00000 -0.00005 -0.00005 1.88255 A50 1.53341 0.00000 0.00000 -0.00027 -0.00027 1.53314 A51 1.90619 0.00000 0.00000 0.00001 0.00001 1.90620 A52 1.94728 0.00000 0.00000 0.00005 0.00005 1.94733 A53 2.29945 0.00000 0.00000 0.00008 0.00008 2.29954 A54 1.77879 0.00000 0.00000 0.00009 0.00009 1.77888 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 -2.95160 0.00000 0.00000 -0.00008 -0.00008 -2.95167 D3 2.95165 0.00000 0.00000 0.00003 0.00003 2.95167 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 2.95057 0.00000 0.00000 0.00006 0.00006 2.95063 D6 -0.61836 0.00000 0.00000 0.00000 0.00000 -0.61837 D7 1.13622 0.00000 0.00000 0.00004 0.00004 1.13626 D8 0.00043 0.00000 0.00000 -0.00001 -0.00001 0.00043 D9 2.71468 0.00000 0.00000 -0.00007 -0.00007 2.71462 D10 -1.81391 0.00000 0.00000 -0.00003 -0.00003 -1.81394 D11 -2.95058 0.00000 0.00000 -0.00005 -0.00005 -2.95063 D12 0.61853 0.00000 0.00000 -0.00016 -0.00016 0.61837 D13 -1.13625 0.00000 0.00000 -0.00001 -0.00001 -1.13626 D14 -0.00042 0.00000 0.00000 -0.00001 -0.00001 -0.00043 D15 -2.71450 0.00000 0.00000 -0.00012 -0.00012 -2.71462 D16 1.81390 0.00000 0.00000 0.00004 0.00004 1.81394 D17 -0.58883 0.00000 0.00000 0.00041 0.00041 -0.58842 D18 1.51509 0.00000 0.00000 0.00050 0.00050 1.51558 D19 -2.76358 0.00000 0.00000 0.00049 0.00049 -2.76308 D20 2.96139 0.00000 0.00000 0.00030 0.00030 2.96170 D21 -1.21787 0.00000 0.00000 0.00039 0.00039 -1.21749 D22 0.78665 0.00000 0.00000 0.00038 0.00038 0.78703 D23 1.18859 0.00000 0.00000 0.00026 0.00026 1.18885 D24 -2.99068 0.00000 0.00000 0.00034 0.00034 -2.99033 D25 -0.98616 0.00000 0.00000 0.00034 0.00034 -0.98582 D26 -1.00668 0.00000 0.00000 0.00015 0.00015 -1.00654 D27 0.99915 0.00000 0.00000 0.00018 0.00018 0.99933 D28 -2.95446 0.00000 0.00000 0.00015 0.00015 -2.95431 D29 1.12294 0.00000 0.00000 0.00013 0.00013 1.12307 D30 3.12878 0.00000 0.00000 0.00017 0.00017 3.12894 D31 -0.82484 0.00000 0.00000 0.00013 0.00013 -0.82470 D32 -3.12276 0.00000 0.00000 0.00010 0.00010 -3.12265 D33 -1.11692 0.00000 0.00000 0.00014 0.00014 -1.11678 D34 1.21265 0.00000 0.00000 0.00010 0.00010 1.21276 D35 2.76286 0.00000 0.00000 0.00022 0.00022 2.76308 D36 -1.51581 0.00000 0.00000 0.00023 0.00023 -1.51558 D37 0.58817 0.00000 0.00000 0.00026 0.00026 0.58842 D38 -0.78719 0.00000 0.00000 0.00016 0.00016 -0.78703 D39 1.21732 0.00000 0.00000 0.00017 0.00017 1.21749 D40 -2.96189 0.00000 0.00000 0.00019 0.00019 -2.96169 D41 0.98562 0.00000 0.00000 0.00020 0.00020 0.98582 D42 2.99013 0.00000 0.00000 0.00021 0.00021 2.99033 D43 -1.18908 0.00000 0.00000 0.00023 0.00023 -1.18885 D44 1.00637 0.00000 0.00000 0.00017 0.00017 1.00654 D45 2.95414 0.00000 0.00000 0.00017 0.00017 2.95431 D46 -0.99950 0.00000 0.00000 0.00016 0.00016 -0.99933 D47 -1.12324 0.00000 0.00000 0.00017 0.00017 -1.12307 D48 0.82453 0.00000 0.00000 0.00017 0.00017 0.82470 D49 -3.12911 0.00000 0.00000 0.00016 0.00016 -3.12894 D50 3.12250 0.00000 0.00000 0.00015 0.00015 3.12265 D51 -1.21291 0.00000 0.00000 0.00016 0.00016 -1.21276 D52 1.11664 0.00000 0.00000 0.00014 0.00014 1.11678 D53 -0.55547 0.00000 0.00000 -0.00018 -0.00018 -0.55565 D54 -2.58486 0.00000 0.00000 -0.00018 -0.00018 -2.58504 D55 1.64261 0.00000 0.00000 -0.00020 -0.00020 1.64241 D56 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D57 -2.08779 0.00000 0.00000 -0.00052 -0.00052 -2.08831 D58 2.18162 0.00000 0.00000 -0.00051 -0.00051 2.18111 D59 -2.18070 0.00000 0.00000 -0.00040 -0.00040 -2.18111 D60 2.01427 0.00000 0.00000 -0.00050 -0.00050 2.01377 D61 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D62 2.08871 0.00000 0.00000 -0.00041 -0.00041 2.08831 D63 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D64 -2.01328 0.00000 0.00000 -0.00049 -0.00049 -2.01377 D65 -0.44077 0.00000 0.00000 0.00029 0.00029 -0.44048 D66 0.55596 0.00000 0.00000 -0.00031 -0.00031 0.55565 D67 -1.64215 0.00000 0.00000 -0.00026 -0.00026 -1.64241 D68 2.58532 0.00000 0.00000 -0.00028 -0.00028 2.58504 D69 0.43990 0.00000 0.00000 0.00058 0.00058 0.44048 D70 -2.17545 0.00000 0.00000 -0.00006 -0.00006 -2.17551 D71 1.88903 0.00000 0.00000 -0.00007 -0.00007 1.88896 D72 -0.15259 0.00000 0.00000 -0.00007 -0.00007 -0.15266 D73 2.17553 0.00000 0.00000 -0.00002 -0.00002 2.17551 D74 -1.88893 0.00000 0.00000 -0.00003 -0.00003 -1.88896 D75 0.15267 0.00000 0.00000 -0.00001 -0.00001 0.15266 D76 -1.89197 0.00000 0.00000 0.00007 0.00007 -1.89190 D77 2.77826 0.00000 0.00000 0.00011 0.00011 2.77837 D78 0.09638 0.00000 0.00000 0.00012 0.00012 0.09651 D79 1.89181 0.00000 0.00000 0.00008 0.00008 1.89190 D80 -0.09660 0.00000 0.00000 0.00009 0.00009 -0.09651 D81 -2.77822 0.00000 0.00000 -0.00016 -0.00016 -2.77837 D82 0.73433 0.00000 0.00000 -0.00012 -0.00012 0.73421 D83 2.51405 0.00000 0.00000 -0.00013 -0.00013 2.51392 D84 -1.22387 0.00000 0.00000 -0.00015 -0.00015 -1.22402 D85 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D86 1.92013 0.00000 0.00000 -0.00011 -0.00011 1.92002 D87 -1.80783 0.00000 0.00000 0.00018 0.00018 -1.80765 D88 -1.91979 0.00000 0.00000 -0.00023 -0.00023 -1.92002 D89 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D90 2.55535 0.00000 0.00000 0.00016 0.00016 2.55551 D91 1.80787 0.00000 0.00000 -0.00022 -0.00022 1.80765 D92 -2.55539 0.00000 0.00000 -0.00013 -0.00013 -2.55551 D93 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D94 -0.73391 0.00000 0.00000 -0.00030 -0.00030 -0.73421 D95 -2.51362 0.00000 0.00000 -0.00030 -0.00030 -2.51392 D96 1.22461 0.00000 0.00000 -0.00059 -0.00059 1.22402 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001011 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-7.964350D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3883 -DE/DX = 0.0 ! ! R5 R(2,6) 1.086 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0892 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5101 -DE/DX = 0.0 ! ! R8 R(3,22) 2.142 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0892 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,20) 2.1421 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1057 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1113 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5426 -DE/DX = 0.0 ! ! R15 R(10,21) 2.3292 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1113 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1057 -DE/DX = 0.0 ! ! R18 R(14,23) 2.3297 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0972 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0979 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4531 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4531 -DE/DX = 0.0 ! ! R23 R(18,20) 1.4114 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4115 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0732 -DE/DX = 0.0 ! ! R26 R(20,22) 1.3993 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0435 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1462 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.889 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0421 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.1469 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.8899 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.1243 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.0012 -DE/DX = 0.0 ! ! A9 A(2,3,22) 97.5381 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.5111 -DE/DX = 0.0 ! ! A11 A(7,3,22) 98.101 -DE/DX = 0.0 ! ! A12 A(12,3,22) 95.2483 -DE/DX = 0.0 ! ! A13 A(1,4,8) 120.1239 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.0072 -DE/DX = 0.0 ! ! A15 A(1,4,20) 97.5327 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.5094 -DE/DX = 0.0 ! ! A17 A(8,4,20) 98.1051 -DE/DX = 0.0 ! ! A18 A(9,4,20) 95.2404 -DE/DX = 0.0 ! ! A19 A(4,9,10) 111.0933 -DE/DX = 0.0 ! ! A20 A(4,9,11) 107.6436 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.809 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3411 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4178 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2075 -DE/DX = 0.0 ! ! A25 A(9,10,21) 97.2498 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.8083 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.641 -DE/DX = 0.0 ! ! A28 A(3,12,14) 111.096 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2065 -DE/DX = 0.0 ! ! A30 A(9,12,14) 110.4188 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.3416 -DE/DX = 0.0 ! ! A32 A(12,14,23) 97.231 -DE/DX = 0.0 ! ! A33 A(16,15,17) 116.3554 -DE/DX = 0.0 ! ! A34 A(16,15,18) 108.0667 -DE/DX = 0.0 ! ! A35 A(16,15,19) 108.0665 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.713 -DE/DX = 0.0 ! ! A37 A(17,15,19) 108.7142 -DE/DX = 0.0 ! ! A38 A(18,15,19) 106.4975 -DE/DX = 0.0 ! ! A39 A(15,18,20) 107.1303 -DE/DX = 0.0 ! ! A40 A(15,19,22) 107.1301 -DE/DX = 0.0 ! ! A41 A(4,20,18) 101.9214 -DE/DX = 0.0 ! ! A42 A(4,20,21) 87.845 -DE/DX = 0.0 ! ! A43 A(4,20,22) 107.8589 -DE/DX = 0.0 ! ! A44 A(18,20,21) 111.5728 -DE/DX = 0.0 ! ! A45 A(18,20,22) 109.2179 -DE/DX = 0.0 ! ! A46 A(21,20,22) 131.754 -DE/DX = 0.0 ! ! A47 A(10,21,20) 101.9116 -DE/DX = 0.0 ! ! A48 A(3,22,19) 101.9161 -DE/DX = 0.0 ! ! A49 A(3,22,20) 107.8647 -DE/DX = 0.0 ! ! A50 A(3,22,23) 87.8578 -DE/DX = 0.0 ! ! A51 A(19,22,20) 109.2165 -DE/DX = 0.0 ! ! A52 A(19,22,23) 111.5708 -DE/DX = 0.0 ! ! A53 A(20,22,23) 131.7491 -DE/DX = 0.0 ! ! A54 A(14,23,22) 101.9174 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.002 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -169.114 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 169.1169 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0009 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 169.0551 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -35.4297 -DE/DX = 0.0 ! ! D7 D(2,1,4,20) 65.1007 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0248 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 155.54 -DE/DX = 0.0 ! ! D10 D(5,1,4,20) -103.9296 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -169.0555 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 35.4392 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) -65.1024 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -0.024 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -155.5293 -DE/DX = 0.0 ! ! D16 D(6,2,3,22) 103.9291 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -33.7374 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 86.8081 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -158.3412 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 169.6754 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -69.7791 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 45.0716 -DE/DX = 0.0 ! ! D23 D(22,3,12,9) 68.1013 -DE/DX = 0.0 ! ! D24 D(22,3,12,13) -171.3532 -DE/DX = 0.0 ! ! D25 D(22,3,12,14) -56.5026 -DE/DX = 0.0 ! ! D26 D(2,3,22,19) -57.6786 -DE/DX = 0.0 ! ! D27 D(2,3,22,20) 57.2472 -DE/DX = 0.0 ! ! D28 D(2,3,22,23) -169.2781 -DE/DX = 0.0 ! ! D29 D(7,3,22,19) 64.3398 -DE/DX = 0.0 ! ! D30 D(7,3,22,20) 179.2657 -DE/DX = 0.0 ! ! D31 D(7,3,22,23) -47.2596 -DE/DX = 0.0 ! ! D32 D(12,3,22,19) -178.9207 -DE/DX = 0.0 ! ! D33 D(12,3,22,20) -63.9949 -DE/DX = 0.0 ! ! D34 D(12,3,22,23) 69.4798 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 158.3003 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -86.8495 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 33.6994 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -45.1028 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 69.7474 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -169.7038 -DE/DX = 0.0 ! ! D41 D(20,4,9,10) 56.4716 -DE/DX = 0.0 ! ! D42 D(20,4,9,11) 171.3218 -DE/DX = 0.0 ! ! D43 D(20,4,9,12) -68.1293 -DE/DX = 0.0 ! ! D44 D(1,4,20,18) 57.6606 -DE/DX = 0.0 ! ! D45 D(1,4,20,21) 169.2596 -DE/DX = 0.0 ! ! D46 D(1,4,20,22) -57.267 -DE/DX = 0.0 ! ! D47 D(8,4,20,18) -64.357 -DE/DX = 0.0 ! ! D48 D(8,4,20,21) 47.242 -DE/DX = 0.0 ! ! D49 D(8,4,20,22) -179.2846 -DE/DX = 0.0 ! ! D50 D(9,4,20,18) 178.9062 -DE/DX = 0.0 ! ! D51 D(9,4,20,21) -69.4947 -DE/DX = 0.0 ! ! D52 D(9,4,20,22) 63.9787 -DE/DX = 0.0 ! ! D53 D(4,9,10,21) -31.826 -DE/DX = 0.0 ! ! D54 D(11,9,10,21) -148.1015 -DE/DX = 0.0 ! ! D55 D(12,9,10,21) 94.1146 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) 0.0243 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -119.6213 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 124.9976 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -124.9452 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 115.4092 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0281 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 119.6743 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0287 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -115.3524 -DE/DX = 0.0 ! ! D65 D(9,10,21,20) -25.2541 -DE/DX = 0.0 ! ! D66 D(3,12,14,23) 31.8542 -DE/DX = 0.0 ! ! D67 D(9,12,14,23) -94.0882 -DE/DX = 0.0 ! ! D68 D(13,12,14,23) 148.1282 -DE/DX = 0.0 ! ! D69 D(12,14,23,22) 25.2042 -DE/DX = 0.0 ! ! D70 D(16,15,18,20) -124.6441 -DE/DX = 0.0 ! ! D71 D(17,15,18,20) 108.2334 -DE/DX = 0.0 ! ! D72 D(19,15,18,20) -8.7429 -DE/DX = 0.0 ! ! D73 D(16,15,19,22) 124.6489 -DE/DX = 0.0 ! ! D74 D(17,15,19,22) -108.228 -DE/DX = 0.0 ! ! D75 D(18,15,19,22) 8.7475 -DE/DX = 0.0 ! ! D76 D(15,18,20,4) -108.4018 -DE/DX = 0.0 ! ! D77 D(15,18,20,21) 159.1827 -DE/DX = 0.0 ! ! D78 D(15,18,20,22) 5.5223 -DE/DX = 0.0 ! ! D79 D(15,19,22,3) 108.3929 -DE/DX = 0.0 ! ! D80 D(15,19,22,20) -5.5346 -DE/DX = 0.0 ! ! D81 D(15,19,22,23) -159.1801 -DE/DX = 0.0 ! ! D82 D(4,20,21,10) 42.0738 -DE/DX = 0.0 ! ! D83 D(18,20,21,10) 144.0443 -DE/DX = 0.0 ! ! D84 D(22,20,21,10) -70.1227 -DE/DX = 0.0 ! ! D85 D(4,20,22,3) 0.0117 -DE/DX = 0.0 ! ! D86 D(4,20,22,19) 110.0156 -DE/DX = 0.0 ! ! D87 D(4,20,22,23) -103.5812 -DE/DX = 0.0 ! ! D88 D(18,20,22,3) -109.9961 -DE/DX = 0.0 ! ! D89 D(18,20,22,19) 0.0078 -DE/DX = 0.0 ! ! D90 D(18,20,22,23) 146.4109 -DE/DX = 0.0 ! ! D91 D(21,20,22,3) 103.5831 -DE/DX = 0.0 ! ! D92 D(21,20,22,19) -146.413 -DE/DX = 0.0 ! ! D93 D(21,20,22,23) -0.0098 -DE/DX = 0.0 ! ! D94 D(3,22,23,14) -42.05 -DE/DX = 0.0 ! ! D95 D(19,22,23,14) -144.0198 -DE/DX = 0.0 ! ! D96 D(20,22,23,14) 70.1651 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C9H12O2|LLT15|17-Oct-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-1.2114114664,0.0313358786,0.0064907414|C,-1.2 252703835,-1.3762890447,0.0338808867|C,-0.8369057678,-2.0552747509,-1. 113136557|C,-0.8102473387,0.6574419621,-1.1659107906|H,-1.67102197,0.5 970620001,0.8115645827|H,-1.6956253523,-1.9011263375,0.8601593021|H,-1 .0014449912,-3.1288833471,-1.19498791|H,-0.9536768603,1.730085379,-1.2 89489016|C,0.2777204743,0.0446874078,-2.0151806889|H,0.2227854139,0.41 06016832,-3.0571243043|H,1.2533034656,0.4085450138,-1.626839273|C,0.26 27774156,-1.497505876,-1.9849177087|H,1.2310889518,-1.8646510966,-1.58 1740565|H,0.20087752,-1.9028991689,-3.0117381274|C,-4.2180363599,-0.66 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 12:32:39 2017.