Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11916. 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. 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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 21-Feb-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\exo TS opt B3 LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------- exo TS opt B3LYP ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.09413 1.35482 0.10085 C 0.70303 0.77064 1.43431 C 0.70314 -0.77033 1.43451 C 1.09416 -1.35482 0.10116 C 2.02351 -0.70325 -0.7024 C 2.02352 0.70307 -0.70253 H 2.61823 -1.24843 -1.4284 H 2.61825 1.24811 -1.42862 C -2.36122 -0.0002 0.35924 C -0.62835 0.70055 -0.99626 C -0.62809 -0.70032 -0.99623 H -2.2179 -0.00048 1.44742 H -3.40329 -0.00018 0.01268 O -1.69734 -1.16509 -0.19907 O -1.6975 1.16495 -0.19867 H -0.36824 1.4167 -1.7524 H -0.36771 -1.4164 -1.75231 H 0.93477 -2.42867 0.0084 H 0.93473 2.42866 0.00788 H -0.28841 1.16047 1.74099 H 1.42164 1.14256 2.19435 H -0.28819 -1.16025 1.74141 H 1.42186 -1.14192 2.19461 Add virtual bond connecting atoms C10 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C11 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms H12 and H20 Dist= 4.29D+00. Add virtual bond connecting atoms H12 and H22 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,10) 2.1444 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.541 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.1086 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.1101 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.1086 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.1101 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3907 calculate D2E/DX2 analytically ! ! R12 R(4,11) 2.1445 calculate D2E/DX2 analytically ! ! R13 R(4,18) 1.0896 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4063 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0976 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.0982 calculate D2E/DX2 analytically ! ! R19 R(9,14) 1.4524 calculate D2E/DX2 analytically ! ! R20 R(9,15) 1.4524 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.4009 calculate D2E/DX2 analytically ! ! R22 R(10,15) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(10,16) 1.0734 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.4124 calculate D2E/DX2 analytically ! ! R25 R(11,17) 1.0734 calculate D2E/DX2 analytically ! ! R26 R(12,20) 2.2709 calculate D2E/DX2 analytically ! ! R27 R(12,22) 2.2705 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1852 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 97.2346 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 114.8005 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 95.6396 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 120.6876 calculate D2E/DX2 analytically ! ! A6 A(10,1,19) 98.0205 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.807 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 109.9056 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 107.9299 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 110.5893 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.5656 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 105.7662 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.8079 calculate D2E/DX2 analytically ! ! A14 A(2,3,22) 110.5915 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 109.5643 calculate D2E/DX2 analytically ! ! A16 A(4,3,22) 109.9042 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 107.9323 calculate D2E/DX2 analytically ! ! A18 A(22,3,23) 105.7633 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 120.1839 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 97.2366 calculate D2E/DX2 analytically ! ! A21 A(3,4,18) 114.8034 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 95.625 calculate D2E/DX2 analytically ! ! A23 A(5,4,18) 120.6862 calculate D2E/DX2 analytically ! ! A24 A(11,4,18) 98.0333 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 117.9427 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 121.1544 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 120.1487 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 117.943 calculate D2E/DX2 analytically ! ! A29 A(1,6,8) 121.1536 calculate D2E/DX2 analytically ! ! A30 A(5,6,8) 120.1486 calculate D2E/DX2 analytically ! ! A31 A(12,9,13) 115.8976 calculate D2E/DX2 analytically ! ! A32 A(12,9,14) 108.7373 calculate D2E/DX2 analytically ! ! A33 A(12,9,15) 108.7466 calculate D2E/DX2 analytically ! ! A34 A(13,9,14) 108.2068 calculate D2E/DX2 analytically ! ! A35 A(13,9,15) 108.2044 calculate D2E/DX2 analytically ! ! A36 A(14,9,15) 106.6718 calculate D2E/DX2 analytically ! ! A37 A(1,10,11) 107.7544 calculate D2E/DX2 analytically ! ! A38 A(1,10,15) 102.6385 calculate D2E/DX2 analytically ! ! A39 A(1,10,16) 87.8334 calculate D2E/DX2 analytically ! ! A40 A(11,10,15) 109.2039 calculate D2E/DX2 analytically ! ! A41 A(11,10,16) 131.8457 calculate D2E/DX2 analytically ! ! A42 A(15,10,16) 111.2133 calculate D2E/DX2 analytically ! ! A43 A(4,11,10) 107.7801 calculate D2E/DX2 analytically ! ! A44 A(4,11,14) 102.6352 calculate D2E/DX2 analytically ! ! A45 A(4,11,17) 87.8239 calculate D2E/DX2 analytically ! ! A46 A(10,11,14) 109.205 calculate D2E/DX2 analytically ! ! A47 A(10,11,17) 131.8463 calculate D2E/DX2 analytically ! ! A48 A(14,11,17) 111.2026 calculate D2E/DX2 analytically ! ! A49 A(9,12,20) 103.8264 calculate D2E/DX2 analytically ! ! A50 A(9,12,22) 103.8554 calculate D2E/DX2 analytically ! ! A51 A(20,12,22) 61.4624 calculate D2E/DX2 analytically ! ! A52 A(9,14,11) 107.4021 calculate D2E/DX2 analytically ! ! A53 A(9,15,10) 107.4021 calculate D2E/DX2 analytically ! ! A54 A(2,20,12) 122.9801 calculate D2E/DX2 analytically ! ! A55 A(3,22,12) 122.9904 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -33.622 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) -157.5397 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) 87.5692 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 67.2396 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,20) -56.6781 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,21) -171.5692 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 169.5727 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,20) 45.655 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,21) -69.2361 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 35.3006 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -154.639 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -66.4607 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,8) 103.5998 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,5) -169.2662 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) 0.7943 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,11) -63.2056 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,15) 51.9928 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,16) 163.2532 calculate D2E/DX2 analytically ! ! D19 D(6,1,10,11) 58.2496 calculate D2E/DX2 analytically ! ! D20 D(6,1,10,15) 173.448 calculate D2E/DX2 analytically ! ! D21 D(6,1,10,16) -75.2916 calculate D2E/DX2 analytically ! ! D22 D(19,1,10,11) -179.6219 calculate D2E/DX2 analytically ! ! D23 D(19,1,10,15) -64.4236 calculate D2E/DX2 analytically ! ! D24 D(19,1,10,16) 46.8369 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0066 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,22) -123.547 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,23) 120.2531 calculate D2E/DX2 analytically ! ! D28 D(20,2,3,4) 123.5333 calculate D2E/DX2 analytically ! ! D29 D(20,2,3,22) -0.0071 calculate D2E/DX2 analytically ! ! D30 D(20,2,3,23) -116.207 calculate D2E/DX2 analytically ! ! D31 D(21,2,3,4) -120.2637 calculate D2E/DX2 analytically ! ! D32 D(21,2,3,22) 116.1959 calculate D2E/DX2 analytically ! ! D33 D(21,2,3,23) -0.004 calculate D2E/DX2 analytically ! ! D34 D(1,2,20,12) 98.668 calculate D2E/DX2 analytically ! ! D35 D(3,2,20,12) -26.531 calculate D2E/DX2 analytically ! ! D36 D(21,2,20,12) -145.0718 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 33.6308 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,11) -67.2145 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,18) -169.5636 calculate D2E/DX2 analytically ! ! D40 D(22,3,4,5) 157.5509 calculate D2E/DX2 analytically ! ! D41 D(22,3,4,11) 56.7056 calculate D2E/DX2 analytically ! ! D42 D(22,3,4,18) -45.6435 calculate D2E/DX2 analytically ! ! D43 D(23,3,4,5) -87.5609 calculate D2E/DX2 analytically ! ! D44 D(23,3,4,11) 171.5938 calculate D2E/DX2 analytically ! ! D45 D(23,3,4,18) 69.2447 calculate D2E/DX2 analytically ! ! D46 D(2,3,22,12) 26.5505 calculate D2E/DX2 analytically ! ! D47 D(4,3,22,12) -98.6501 calculate D2E/DX2 analytically ! ! D48 D(23,3,22,12) 145.0891 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -35.2976 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,7) 154.638 calculate D2E/DX2 analytically ! ! D51 D(11,4,5,6) 66.4568 calculate D2E/DX2 analytically ! ! D52 D(11,4,5,7) -103.6076 calculate D2E/DX2 analytically ! ! D53 D(18,4,5,6) 169.2679 calculate D2E/DX2 analytically ! ! D54 D(18,4,5,7) -0.7965 calculate D2E/DX2 analytically ! ! D55 D(3,4,11,10) 63.1786 calculate D2E/DX2 analytically ! ! D56 D(3,4,11,14) -52.0296 calculate D2E/DX2 analytically ! ! D57 D(3,4,11,17) -163.2768 calculate D2E/DX2 analytically ! ! D58 D(5,4,11,10) -58.2726 calculate D2E/DX2 analytically ! ! D59 D(5,4,11,14) -173.4809 calculate D2E/DX2 analytically ! ! D60 D(5,4,11,17) 75.272 calculate D2E/DX2 analytically ! ! D61 D(18,4,11,10) 179.6011 calculate D2E/DX2 analytically ! ! D62 D(18,4,11,14) 64.3928 calculate D2E/DX2 analytically ! ! D63 D(18,4,11,17) -46.8544 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,1) -0.0039 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,8) -170.1682 calculate D2E/DX2 analytically ! ! D66 D(7,5,6,1) 170.1643 calculate D2E/DX2 analytically ! ! D67 D(7,5,6,8) 0.0 calculate D2E/DX2 analytically ! ! D68 D(13,9,12,20) -148.2336 calculate D2E/DX2 analytically ! ! D69 D(13,9,12,22) 148.2558 calculate D2E/DX2 analytically ! ! D70 D(14,9,12,20) 89.6624 calculate D2E/DX2 analytically ! ! D71 D(14,9,12,22) 26.1517 calculate D2E/DX2 analytically ! ! D72 D(15,9,12,20) -26.1254 calculate D2E/DX2 analytically ! ! D73 D(15,9,12,22) -89.6361 calculate D2E/DX2 analytically ! ! D74 D(12,9,14,11) -113.8054 calculate D2E/DX2 analytically ! ! D75 D(13,9,14,11) 119.5332 calculate D2E/DX2 analytically ! ! D76 D(15,9,14,11) 3.314 calculate D2E/DX2 analytically ! ! D77 D(12,9,15,10) 113.8126 calculate D2E/DX2 analytically ! ! D78 D(13,9,15,10) -119.5215 calculate D2E/DX2 analytically ! ! D79 D(14,9,15,10) -3.3007 calculate D2E/DX2 analytically ! ! D80 D(1,10,11,4) 0.0131 calculate D2E/DX2 analytically ! ! D81 D(1,10,11,14) 110.8038 calculate D2E/DX2 analytically ! ! D82 D(1,10,11,17) -103.4996 calculate D2E/DX2 analytically ! ! D83 D(15,10,11,4) -110.7684 calculate D2E/DX2 analytically ! ! D84 D(15,10,11,14) 0.0224 calculate D2E/DX2 analytically ! ! D85 D(15,10,11,17) 145.719 calculate D2E/DX2 analytically ! ! D86 D(16,10,11,4) 103.5135 calculate D2E/DX2 analytically ! ! D87 D(16,10,11,14) -145.6957 calculate D2E/DX2 analytically ! ! D88 D(16,10,11,17) 0.0009 calculate D2E/DX2 analytically ! ! D89 D(1,10,15,9) -112.071 calculate D2E/DX2 analytically ! ! D90 D(11,10,15,9) 2.0728 calculate D2E/DX2 analytically ! ! D91 D(16,10,15,9) 155.3227 calculate D2E/DX2 analytically ! ! D92 D(4,11,14,9) 112.0634 calculate D2E/DX2 analytically ! ! D93 D(10,11,14,9) -2.1083 calculate D2E/DX2 analytically ! ! D94 D(17,11,14,9) -155.3447 calculate D2E/DX2 analytically ! ! D95 D(9,12,20,2) -69.332 calculate D2E/DX2 analytically ! ! D96 D(22,12,20,2) 29.1146 calculate D2E/DX2 analytically ! ! D97 D(9,12,22,3) 69.275 calculate D2E/DX2 analytically ! ! D98 D(20,12,22,3) -29.1234 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 1.094125 1.354815 0.100850 2 6 0 0.703028 0.770640 1.434312 3 6 0 0.703135 -0.770325 1.434514 4 6 0 1.094159 -1.354819 0.101159 5 6 0 2.023513 -0.703250 -0.702401 6 6 0 2.023525 0.703074 -0.702529 7 1 0 2.618234 -1.248433 -1.428395 8 1 0 2.618254 1.248112 -1.428620 9 6 0 -2.361216 -0.000199 0.359235 10 6 0 -0.628353 0.700548 -0.996257 11 6 0 -0.628091 -0.700316 -0.996227 12 1 0 -2.217904 -0.000475 1.447423 13 1 0 -3.403292 -0.000181 0.012683 14 8 0 -1.697337 -1.165093 -0.199069 15 8 0 -1.697497 1.164946 -0.198674 16 1 0 -0.368243 1.416703 -1.752396 17 1 0 -0.367710 -1.416399 -1.752307 18 1 0 0.934769 -2.428671 0.008395 19 1 0 0.934725 2.428659 0.007875 20 1 0 -0.288411 1.160465 1.740990 21 1 0 1.421640 1.142556 2.194352 22 1 0 -0.288194 -1.160245 1.741411 23 1 0 1.421857 -1.141918 2.194608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507428 0.000000 3 C 2.539243 1.540965 0.000000 4 C 2.709634 2.539263 1.507438 0.000000 5 C 2.396791 2.912314 2.512828 1.390665 0.000000 6 C 1.390672 2.512840 2.912265 2.396781 1.406324 7 H 3.382070 3.992463 3.477418 2.161864 1.085350 8 H 2.161859 3.477420 3.992406 3.382061 2.165392 9 C 3.720512 3.337600 3.337599 3.720378 4.565873 10 C 2.144444 2.772211 3.137670 2.897568 3.014862 11 C 2.897097 3.137373 2.772285 2.144476 2.667835 12 H 3.823559 3.021032 3.020812 3.823145 4.806792 13 H 4.697930 4.413282 4.413328 4.697865 5.518683 14 O 3.772552 3.489520 2.930307 2.813998 3.783037 15 O 2.814057 2.929956 3.489357 3.772593 4.194021 16 H 2.361540 3.423467 4.010902 3.640827 3.364103 17 H 3.640162 4.010506 3.423441 2.361396 2.707181 18 H 3.787969 3.510347 2.199450 1.089573 2.160480 19 H 1.089584 2.199417 3.510332 3.787985 3.390989 20 H 2.153889 1.108587 2.192040 3.305631 3.845593 21 H 2.129571 1.110129 2.180073 3.274994 3.487181 22 H 3.305718 2.192065 1.108583 2.153877 3.394857 23 H 3.274890 2.180056 1.110129 2.129611 2.991167 6 7 8 9 10 6 C 0.000000 7 H 2.165396 0.000000 8 H 1.085347 2.496545 0.000000 9 C 4.565949 5.435865 5.435975 0.000000 10 C 2.668097 3.811246 3.320726 2.308943 0.000000 11 C 3.014437 3.320516 3.810786 2.308931 1.400864 12 H 4.806974 5.763329 5.763594 1.097584 2.998279 13 H 5.518735 6.316139 6.316218 1.098190 3.034677 14 O 4.193845 4.488022 5.095064 1.452383 2.293219 15 O 3.783279 5.095306 4.488362 1.452360 1.412400 16 H 2.707774 4.015840 3.008724 3.230873 1.073444 17 H 3.363362 3.008154 4.015018 3.230836 2.262965 18 H 3.390963 2.508263 4.291604 4.109024 3.639325 19 H 2.160510 4.291629 2.508282 4.109262 2.537294 20 H 3.394855 4.929135 4.301489 2.748256 2.796356 21 H 2.991209 4.502551 3.816930 4.357011 3.818092 22 H 3.845627 4.301485 4.929170 2.748370 3.327624 23 H 3.487034 3.816912 4.502376 4.357035 4.216594 11 12 13 14 15 11 C 0.000000 12 H 2.998117 0.000000 13 H 3.034770 1.861081 0.000000 14 O 1.412362 2.082849 2.076570 0.000000 15 O 2.293234 2.082946 2.076519 2.330039 0.000000 16 H 2.262981 3.958343 3.786104 3.293173 2.060182 17 H 1.073420 3.958072 3.786241 2.060003 3.293243 18 H 2.537520 4.231582 4.971555 2.927055 4.459348 19 H 3.638832 4.232264 4.971688 4.459331 2.927153 20 H 3.327198 2.270882 3.746549 3.340228 2.397465 21 H 4.216322 3.887249 5.417148 4.558698 3.931423 22 H 2.796735 2.270523 3.746743 2.398160 3.340146 23 H 3.818210 3.887035 5.417234 3.931870 4.558485 16 17 18 19 20 16 H 0.000000 17 H 2.833102 0.000000 18 H 4.425509 2.412720 0.000000 19 H 2.412537 4.424822 4.857330 0.000000 20 H 3.503680 4.341617 4.168927 2.471450 0.000000 21 H 4.342310 5.032508 4.215343 2.582988 1.769218 22 H 4.342091 3.503998 2.471414 4.169042 2.320710 23 H 5.032876 4.342353 2.583121 4.215225 2.903748 21 22 23 21 H 0.000000 22 H 2.903718 0.000000 23 H 2.284474 1.769180 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 1.094125 1.354815 0.100850 2 6 0 0.703028 0.770640 1.434312 3 6 0 0.703135 -0.770325 1.434514 4 6 0 1.094159 -1.354819 0.101159 5 6 0 2.023513 -0.703250 -0.702401 6 6 0 2.023525 0.703074 -0.702529 7 1 0 2.618234 -1.248433 -1.428395 8 1 0 2.618254 1.248112 -1.428620 9 6 0 -2.361216 -0.000199 0.359235 10 6 0 -0.628353 0.700548 -0.996257 11 6 0 -0.628091 -0.700316 -0.996227 12 1 0 -2.217904 -0.000475 1.447423 13 1 0 -3.403292 -0.000181 0.012683 14 8 0 -1.697337 -1.165093 -0.199069 15 8 0 -1.697497 1.164946 -0.198674 16 1 0 -0.368243 1.416703 -1.752396 17 1 0 -0.367710 -1.416399 -1.752307 18 1 0 0.934769 -2.428671 0.008395 19 1 0 0.934725 2.428659 0.007875 20 1 0 -0.288411 1.160465 1.740990 21 1 0 1.421640 1.142556 2.194352 22 1 0 -0.288194 -1.160245 1.741411 23 1 0 1.421857 -1.141918 2.194608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000513 1.0978013 1.0231786 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.067596710091 2.560229054911 0.190578627002 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.067596710091 2.560229054911 0.190578627002 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.067596710091 2.560229054911 0.190578627002 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.067596710091 2.560229054911 0.190578627002 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.328530413636 1.456298341486 2.710456615612 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.328530413636 1.456298341486 2.710456615612 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.328530413636 1.456298341486 2.710456615612 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.328530413636 1.456298341486 2.710456615612 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.328732416329 -1.455703488890 2.710838340290 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.328732416329 -1.455703488890 2.710838340290 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.328732416329 -1.455703488890 2.710838340290 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.328732416329 -1.455703488890 2.710838340290 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.067660612611 -2.560237125449 0.191162552377 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.067660612611 -2.560237125449 0.191162552377 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.067660612611 -2.560237125449 0.191162552377 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.067660612611 -2.560237125449 0.191162552377 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.823885236835 -1.328950278185 -1.327345778965 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.823885236835 -1.328950278185 -1.327345778965 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.823885236835 -1.328950278185 -1.327345778965 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.823885236835 -1.328950278185 -1.327345778965 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.823908094251 1.328616935917 -1.327587663910 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 3.823908094251 1.328616935917 -1.327587663910 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 3.823908094251 1.328616935917 -1.327587663910 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.823908094251 1.328616935917 -1.327587663910 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.947744982259 -2.359196916908 -2.699275613083 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.947744982259 -2.359196916908 -2.699275613083 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.947783097569 2.358589411515 -2.699700801463 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.947783097569 2.358589411515 -2.699700801463 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 -4.462051649750 -0.000375867329 0.678855513847 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 96 - 99 -4.462051649750 -0.000375867329 0.678855513847 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 100 - 103 -4.462051649750 -0.000375867329 0.678855513847 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 -4.462051649750 -0.000375867329 0.678855513847 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 -1.187415063898 1.323843828452 -1.882653141470 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 111 - 114 -1.187415063898 1.323843828452 -1.882653141470 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 115 - 118 -1.187415063898 1.323843828452 -1.882653141470 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 -1.187415063898 1.323843828452 -1.882653141470 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 125 - 125 -1.186920135652 -1.323405481000 -1.882596449686 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 38 SP 3 bf 126 - 129 -1.186920135652 -1.323405481000 -1.882596449686 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 39 SP 1 bf 130 - 133 -1.186920135652 -1.323405481000 -1.882596449686 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 134 - 139 -1.186920135652 -1.323405481000 -1.882596449686 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 -4.191231218229 -0.000897450156 2.735232814940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 -4.191231218229 -0.000897450156 2.735232814940 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 -6.431289899400 -0.000341718359 0.023967143044 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 -6.431289899400 -0.000341718359 0.023967143044 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 45 S 6 bf 144 - 144 -3.207502304056 -2.201706586474 -0.376186145047 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O14 Shell 46 SP 3 bf 145 - 148 -3.207502304056 -2.201706586474 -0.376186145047 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O14 Shell 47 SP 1 bf 149 - 152 -3.207502304056 -2.201706586474 -0.376186145047 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 48 D 1 bf 153 - 158 -3.207502304056 -2.201706586474 -0.376186145047 0.8000000000D+00 0.1000000000D+01 Atom O15 Shell 49 S 6 bf 159 - 159 -3.207804360844 2.201429002489 -0.375439703225 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 50 SP 3 bf 160 - 163 -3.207804360844 2.201429002489 -0.375439703225 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 51 SP 1 bf 164 - 167 -3.207804360844 2.201429002489 -0.375439703225 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 52 D 1 bf 168 - 173 -3.207804360844 2.201429002489 -0.375439703225 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -0.695878307453 2.677180613727 -3.311548769864 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -0.695878307453 2.677180613727 -3.311548769864 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.694871447456 -2.676606272872 -3.311380584238 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.694871447456 -2.676606272872 -3.311380584238 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 1.766457026309 -4.589523292220 0.015863997386 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 1.766457026309 -4.589523292220 0.015863997386 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 1.766374502490 4.589500144835 0.014881339797 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 1.766374502490 4.589500144835 0.014881339797 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.545017723737 2.192960958631 3.289994046593 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.545017723737 2.192960958631 3.289994046593 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.686510337229 2.159117633588 4.146724065650 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.686510337229 2.159117633588 4.146724065650 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.544607951360 -2.192545375246 3.290789621295 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.544607951360 -2.192545375246 3.290789621295 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.686920114262 -2.157912584138 4.147207835540 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 2.686920114262 -2.157912584138 4.147207835540 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4916432227 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481868615 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 1.83D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-02 2.43D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 8.96D-05 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.67D-07 8.41D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-10 2.45D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.92D-13 5.87D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17043 -10.29326 -10.24124 -10.24072 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16629 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51146 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44315 -0.44292 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35580 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18389 Alpha virt. eigenvalues -- 0.00074 0.01774 0.08054 0.10705 0.11390 Alpha virt. eigenvalues -- 0.12098 0.12598 0.13278 0.14452 0.14638 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22880 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31384 0.32788 0.35848 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47590 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54441 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63676 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74505 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80764 0.81616 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85169 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89389 0.89601 0.91402 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00793 1.01480 1.02671 Alpha virt. eigenvalues -- 1.03803 1.09771 1.09870 1.12961 1.18740 Alpha virt. eigenvalues -- 1.18865 1.22328 1.23677 1.28179 1.29231 Alpha virt. eigenvalues -- 1.37839 1.37973 1.42829 1.44449 1.45090 Alpha virt. eigenvalues -- 1.48259 1.50280 1.51872 1.53107 1.62216 Alpha virt. eigenvalues -- 1.64712 1.66555 1.71392 1.73663 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85594 1.86277 1.89939 Alpha virt. eigenvalues -- 1.91562 1.93144 1.96922 1.98778 1.99393 Alpha virt. eigenvalues -- 2.00540 2.02753 2.03239 2.05748 2.10418 Alpha virt. eigenvalues -- 2.12864 2.15878 2.16375 2.21808 2.24016 Alpha virt. eigenvalues -- 2.25829 2.27021 2.30434 2.31428 2.32077 Alpha virt. eigenvalues -- 2.38542 2.40982 2.41149 2.44514 2.45769 Alpha virt. eigenvalues -- 2.48403 2.52541 2.54763 2.59562 2.62919 Alpha virt. eigenvalues -- 2.67330 2.69127 2.69857 2.70414 2.73699 Alpha virt. eigenvalues -- 2.75652 2.83400 2.84918 2.85997 2.94539 Alpha virt. eigenvalues -- 3.11850 3.14237 4.01452 4.14536 4.14962 Alpha virt. eigenvalues -- 4.25175 4.27631 4.37385 4.41237 4.46801 Alpha virt. eigenvalues -- 4.51207 4.67793 4.94099 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17043 -10.29326 -10.24124 -10.24072 1 1 C 1S -0.00002 0.00000 0.00006 -0.00006 0.00021 2 2S -0.00015 0.00001 0.00018 -0.00047 0.00108 3 2PX -0.00005 -0.00002 -0.00003 0.00004 0.00002 4 2PY 0.00000 0.00001 -0.00006 0.00007 -0.00013 5 2PZ 0.00001 0.00001 0.00002 -0.00005 0.00017 6 3S 0.00137 -0.00031 -0.00118 0.00191 -0.00513 7 3PX 0.00022 0.00013 0.00025 -0.00103 0.00110 8 3PY -0.00063 0.00016 0.00082 -0.00046 0.00183 9 3PZ -0.00028 -0.00021 -0.00040 -0.00009 0.00005 10 4XX 0.00004 0.00000 0.00005 -0.00003 0.00008 11 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 12 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 13 4XY -0.00002 -0.00001 -0.00003 0.00008 -0.00014 14 4XZ -0.00002 0.00001 0.00004 0.00010 -0.00015 15 4YZ 0.00001 0.00001 0.00002 0.00004 -0.00007 16 2 C 1S 0.00001 -0.00002 -0.00004 -0.00011 0.00015 17 2S 0.00003 -0.00008 -0.00010 -0.00016 0.00035 18 2PX -0.00004 0.00002 0.00009 0.00013 -0.00014 19 2PY 0.00000 0.00001 0.00007 0.00005 0.00002 20 2PZ -0.00006 0.00000 0.00002 0.00021 -0.00029 21 3S -0.00031 0.00068 0.00078 -0.00015 -0.00024 22 3PX -0.00002 -0.00012 -0.00010 -0.00063 0.00159 23 3PY 0.00037 -0.00012 -0.00001 -0.00021 0.00098 24 3PZ 0.00054 -0.00026 -0.00057 -0.00027 0.00039 25 4XX 0.00004 -0.00002 -0.00006 -0.00007 0.00011 26 4YY 0.00002 -0.00001 -0.00005 -0.00011 0.00012 27 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 0.00017 28 4XY 0.00000 0.00001 -0.00003 -0.00001 -0.00006 29 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 30 4YZ -0.00001 0.00001 -0.00002 -0.00004 -0.00004 31 3 C 1S -0.00002 0.00001 -0.00004 -0.00011 -0.00015 32 2S -0.00009 0.00001 -0.00010 -0.00015 -0.00035 33 2PX 0.00003 -0.00004 0.00009 0.00013 0.00014 34 2PY -0.00001 0.00000 -0.00007 -0.00005 0.00002 35 2PZ 0.00002 -0.00006 0.00002 0.00021 0.00029 36 3S 0.00074 -0.00011 0.00078 -0.00016 0.00023 37 3PX -0.00011 -0.00006 -0.00010 -0.00060 -0.00160 38 3PY 0.00022 -0.00032 0.00001 0.00019 0.00098 39 3PZ -0.00040 0.00045 -0.00057 -0.00026 -0.00039 40 4XX -0.00003 0.00003 -0.00006 -0.00007 -0.00012 41 4YY -0.00001 0.00001 -0.00005 -0.00011 -0.00012 42 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 -0.00017 43 4XY -0.00001 0.00000 0.00003 0.00001 -0.00006 44 4XZ -0.00002 0.00003 -0.00003 0.00001 0.00000 45 4YZ -0.00001 0.00000 0.00002 0.00004 -0.00004 46 4 C 1S 0.00001 -0.00002 0.00006 -0.00006 -0.00021 47 2S 0.00006 -0.00014 0.00018 -0.00045 -0.00109 48 2PX -0.00001 -0.00005 -0.00003 0.00004 -0.00002 49 2PY -0.00001 0.00000 0.00006 -0.00007 -0.00013 50 2PZ 0.00000 0.00002 0.00002 -0.00005 -0.00017 51 3S -0.00069 0.00123 -0.00118 0.00184 0.00516 52 3PX 0.00006 0.00025 0.00025 -0.00102 -0.00111 53 3PY -0.00033 0.00056 -0.00082 0.00043 0.00184 54 3PZ -0.00012 -0.00033 -0.00040 -0.00009 -0.00005 55 4XX -0.00001 0.00004 0.00005 -0.00003 -0.00008 56 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 57 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 58 4XY 0.00000 0.00002 0.00003 -0.00008 -0.00014 59 4XZ 0.00002 -0.00001 0.00004 0.00010 0.00015 60 4YZ -0.00001 -0.00002 -0.00002 -0.00003 -0.00007 61 5 C 1S -0.00001 0.00002 -0.00002 -0.00010 -0.00004 62 2S -0.00005 0.00012 -0.00008 -0.00017 -0.00011 63 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 64 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 65 2PZ 0.00000 -0.00003 0.00001 0.00001 -0.00003 66 3S 0.00064 -0.00128 0.00029 0.00048 -0.00133 67 3PX -0.00031 0.00051 -0.00030 -0.00005 0.00070 68 3PY 0.00024 -0.00001 0.00026 -0.00011 -0.00045 69 3PZ 0.00023 -0.00030 0.00022 -0.00007 -0.00075 70 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 71 4YY 0.00000 0.00002 -0.00003 -0.00007 -0.00007 72 4ZZ -0.00001 0.00003 -0.00003 -0.00011 -0.00005 73 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 74 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 75 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00007 76 6 C 1S 0.00002 0.00000 -0.00002 -0.00010 0.00004 77 2S 0.00013 -0.00001 -0.00008 -0.00018 0.00011 78 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 79 2PY -0.00001 -0.00002 0.00005 0.00002 0.00001 80 2PZ -0.00003 -0.00001 0.00001 0.00001 0.00003 81 3S -0.00141 0.00025 0.00029 0.00045 0.00134 82 3PX 0.00058 -0.00015 -0.00030 -0.00004 -0.00070 83 3PY 0.00008 -0.00023 -0.00026 0.00012 -0.00044 84 3PZ -0.00035 0.00014 0.00022 -0.00008 0.00075 85 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 86 4YY 0.00002 0.00000 -0.00003 -0.00007 0.00007 87 4ZZ 0.00004 0.00000 -0.00003 -0.00011 0.00005 88 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 89 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 90 4YZ -0.00001 0.00000 0.00000 0.00007 -0.00007 91 7 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 92 2S 0.00010 -0.00007 0.00014 -0.00020 -0.00037 93 8 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 94 2S -0.00010 0.00008 0.00014 -0.00020 0.00037 95 9 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 96 2S 0.00016 0.00021 0.04855 -0.00060 0.00000 97 2PX 0.00010 0.00014 0.00076 0.00005 0.00000 98 2PY 0.00031 -0.00023 0.00000 0.00000 0.00013 99 2PZ -0.00010 -0.00014 -0.00052 -0.00005 0.00000 100 3S -0.00166 -0.00223 -0.01409 0.00255 0.00002 101 3PX -0.00030 -0.00040 -0.00091 0.00117 0.00001 102 3PY -0.00084 0.00062 0.00000 0.00000 0.00010 103 3PZ 0.00028 0.00037 0.00027 -0.00089 -0.00001 104 4XX 0.00008 0.00011 -0.00870 0.00008 0.00000 105 4YY 0.00026 0.00035 -0.00878 -0.00001 0.00000 106 4ZZ 0.00007 0.00009 -0.00871 -0.00004 0.00000 107 4XY 0.00014 -0.00011 0.00000 0.00000 0.00000 108 4XZ -0.00007 -0.00009 0.00003 -0.00022 0.00000 109 4YZ -0.00014 0.00010 0.00000 0.00000 0.00002 110 10 C 1S 0.00001 0.00000 -0.00014 0.70729 -0.69722 111 2S 0.00024 0.00011 -0.00042 0.03497 -0.03566 112 2PX -0.00026 0.00000 -0.00001 -0.00033 0.00027 113 2PY 0.00014 0.00004 0.00013 0.00018 0.00017 114 2PZ 0.00019 0.00001 0.00001 0.00059 -0.00071 115 3S -0.00216 -0.00015 0.00098 -0.00812 0.02195 116 3PX 0.00102 -0.00023 -0.00065 -0.00011 -0.00052 117 3PY -0.00071 -0.00011 -0.00051 -0.00062 -0.00573 118 3PZ -0.00087 0.00024 0.00076 -0.00116 0.00433 119 4XX 0.00014 -0.00001 0.00006 -0.00640 0.00602 120 4YY 0.00011 -0.00008 -0.00004 -0.00642 0.00567 121 4ZZ 0.00007 -0.00002 -0.00005 -0.00635 0.00591 122 4XY -0.00009 -0.00003 0.00004 -0.00008 -0.00006 123 4XZ -0.00009 0.00001 -0.00016 -0.00016 0.00012 124 4YZ 0.00007 0.00004 0.00000 -0.00011 0.00002 125 11 C 1S 0.00000 0.00001 -0.00014 0.69684 0.70766 126 2S 0.00004 0.00027 -0.00042 0.03443 0.03618 127 2PX 0.00008 -0.00024 -0.00001 -0.00033 -0.00027 128 2PY 0.00001 -0.00015 -0.00013 -0.00018 0.00017 129 2PZ -0.00005 0.00018 0.00001 0.00058 0.00072 130 3S 0.00046 -0.00211 0.00097 -0.00778 -0.02207 131 3PX -0.00051 0.00092 -0.00065 -0.00011 0.00052 132 3PY -0.00009 0.00071 0.00051 0.00071 -0.00571 133 3PZ 0.00048 -0.00077 0.00076 -0.00109 -0.00435 134 4XX -0.00005 0.00014 0.00006 -0.00631 -0.00611 135 4YY -0.00011 0.00008 -0.00004 -0.00634 -0.00576 136 4ZZ -0.00004 0.00006 -0.00005 -0.00627 -0.00601 137 4XY 0.00001 0.00009 -0.00004 0.00008 -0.00005 138 4XZ 0.00003 -0.00009 -0.00016 -0.00016 -0.00012 139 4YZ -0.00002 -0.00008 0.00000 0.00011 0.00002 140 12 H 1S 0.00007 0.00009 -0.00008 -0.00011 0.00000 141 2S 0.00013 0.00018 0.00274 0.00000 0.00000 142 13 H 1S 0.00010 0.00014 -0.00018 -0.00010 0.00000 143 2S 0.00007 0.00009 0.00246 0.00002 0.00000 144 14 O 1S -0.14190 0.98252 -0.00008 -0.00005 -0.00016 145 2S -0.00361 0.02546 -0.00007 -0.00002 -0.00050 146 2PX -0.00003 0.00020 0.00008 -0.00008 -0.00004 147 2PY -0.00013 0.00085 0.00000 0.00003 -0.00003 148 2PZ 0.00004 -0.00014 -0.00006 0.00006 0.00002 149 3S -0.00204 0.01290 0.00167 0.00066 0.00466 150 3PX -0.00016 0.00038 -0.00058 0.00049 0.00093 151 3PY 0.00003 0.00037 -0.00011 -0.00053 0.00056 152 3PZ 0.00003 -0.00014 0.00044 -0.00018 -0.00017 153 4XX 0.00120 -0.00812 -0.00017 -0.00020 -0.00038 154 4YY 0.00116 -0.00821 -0.00050 -0.00006 -0.00044 155 4ZZ 0.00121 -0.00812 -0.00007 -0.00015 -0.00042 156 4XY -0.00001 0.00001 0.00018 -0.00006 -0.00013 157 4XZ 0.00002 0.00005 0.00018 0.00029 0.00034 158 4YZ 0.00000 -0.00001 -0.00016 0.00007 0.00012 159 15 O 1S 0.98252 0.14191 -0.00008 -0.00005 0.00016 160 2S 0.02544 0.00374 -0.00007 -0.00003 0.00050 161 2PX 0.00020 0.00003 0.00008 -0.00008 0.00004 162 2PY -0.00085 -0.00011 0.00000 -0.00003 -0.00003 163 2PZ -0.00014 0.00000 -0.00006 0.00006 -0.00002 164 3S 0.01295 0.00169 0.00167 0.00073 -0.00465 165 3PX 0.00040 -0.00004 -0.00058 0.00051 -0.00092 166 3PY -0.00035 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0.20192 84 3PZ 0.31652 85 4XX -0.00998 86 4YY 0.00140 87 4ZZ -0.00732 88 4XY 0.00900 89 4XZ 0.00562 90 4YZ 0.00981 91 7 H 1S 0.53332 92 2S 0.35119 93 8 H 1S 0.53332 94 2S 0.35120 95 9 C 1S 1.99201 96 2S 0.71310 97 2PX 0.70875 98 2PY 0.51737 99 2PZ 0.73265 100 3S 0.47412 101 3PX 0.23620 102 3PY 0.10667 103 3PZ 0.25026 104 4XX 0.01194 105 4YY 0.00118 106 4ZZ 0.01379 107 4XY 0.01802 108 4XZ 0.00776 109 4YZ 0.01628 110 10 C 1S 1.99238 111 2S 0.70395 112 2PX 0.58742 113 2PY 0.75200 114 2PZ 0.65506 115 3S 0.50409 116 3PX 0.23751 117 3PY 0.17148 118 3PZ 0.27953 119 4XX -0.00693 120 4YY 0.00815 121 4ZZ -0.00342 122 4XY 0.01081 123 4XZ 0.01094 124 4YZ 0.01430 125 11 C 1S 1.99238 126 2S 0.70396 127 2PX 0.58744 128 2PY 0.75197 129 2PZ 0.65508 130 3S 0.50408 131 3PX 0.23744 132 3PY 0.17142 133 3PZ 0.27962 134 4XX -0.00692 135 4YY 0.00815 136 4ZZ -0.00343 137 4XY 0.01082 138 4XZ 0.01094 139 4YZ 0.01430 140 12 H 1S 0.53904 141 2S 0.31148 142 13 H 1S 0.53862 143 2S 0.30638 144 14 O 1S 1.99238 145 2S 0.89918 146 2PX 0.93238 147 2PY 0.94935 148 2PZ 1.01548 149 3S 1.02322 150 3PX 0.52030 151 3PY 0.56560 152 3PZ 0.58457 153 4XX 0.00086 154 4YY -0.00162 155 4ZZ -0.00654 156 4XY 0.00754 157 4XZ 0.00382 158 4YZ 0.00628 159 15 O 1S 1.99238 160 2S 0.89918 161 2PX 0.93245 162 2PY 0.94932 163 2PZ 1.01544 164 3S 1.02323 165 3PX 0.52038 166 3PY 0.56555 167 3PZ 0.58453 168 4XX 0.00085 169 4YY -0.00162 170 4ZZ -0.00654 171 4XY 0.00754 172 4XZ 0.00382 173 4YZ 0.00628 174 16 H 1S 0.53222 175 2S 0.29826 176 17 H 1S 0.53223 177 2S 0.29825 178 18 H 1S 0.53365 179 2S 0.33920 180 19 H 1S 0.53364 181 2S 0.33920 182 20 H 1S 0.52756 183 2S 0.32788 184 21 H 1S 0.52593 185 2S 0.33048 186 22 H 1S 0.52757 187 2S 0.32790 188 23 H 1S 0.52594 189 2S 0.33048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029755 0.375285 -0.035376 -0.023853 -0.044485 0.511348 2 C 0.375285 5.061553 0.339181 -0.035365 -0.030723 -0.021558 3 C -0.035376 0.339181 5.061474 0.375298 -0.021562 -0.030719 4 C -0.023853 -0.035365 0.375298 5.029773 0.511347 -0.044500 5 C -0.044485 -0.030723 -0.021562 0.511347 4.926686 0.551172 6 C 0.511348 -0.021558 -0.030719 -0.044500 0.551172 4.926710 7 H 0.006254 -0.000188 0.005456 -0.053713 0.368702 -0.050672 8 H -0.053713 0.005456 -0.000187 0.006254 -0.050673 0.368706 9 C 0.000315 -0.000421 -0.000423 0.000313 -0.000148 -0.000148 10 C 0.159150 -0.009659 -0.018632 -0.011960 -0.032976 -0.034436 11 C -0.011948 -0.018648 -0.009652 0.159154 -0.034446 -0.033013 12 H 0.000910 0.000554 0.000553 0.000910 -0.000070 -0.000070 13 H -0.000132 0.000098 0.000098 -0.000132 0.000013 0.000013 14 O -0.000631 0.001087 -0.007155 -0.021079 0.001072 0.000993 15 O -0.021067 -0.007174 0.001087 -0.000632 0.000992 0.001073 16 H -0.031324 0.001367 0.000292 0.001796 0.002518 -0.006342 17 H 0.001796 0.000292 0.001368 -0.031337 -0.006348 0.002523 18 H 0.000206 0.005444 -0.049997 0.363144 -0.041430 0.007152 19 H 0.363140 -0.050003 0.005445 0.000206 0.007152 -0.041427 20 H -0.034008 0.352019 -0.030484 0.001753 0.000943 0.003918 21 H -0.038347 0.372521 -0.032921 0.002049 0.002114 -0.006112 22 H 0.001753 -0.030484 0.352028 -0.034011 0.003920 0.000943 23 H 0.002050 -0.032927 0.372527 -0.038349 -0.006115 0.002114 7 8 9 10 11 12 1 C 0.006254 -0.053713 0.000315 0.159150 -0.011948 0.000910 2 C -0.000188 0.005456 -0.000421 -0.009659 -0.018648 0.000554 3 C 0.005456 -0.000187 -0.000423 -0.018632 -0.009652 0.000553 4 C -0.053713 0.006254 0.000313 -0.011960 0.159154 0.000910 5 C 0.368702 -0.050673 -0.000148 -0.032976 -0.034446 -0.000070 6 C -0.050672 0.368706 -0.000148 -0.034436 -0.033013 -0.000070 7 H 0.622235 -0.007451 0.000000 -0.000002 0.001182 0.000000 8 H -0.007451 0.622239 0.000000 0.001182 -0.000002 0.000000 9 C 0.000000 0.000000 4.680568 -0.052124 -0.052124 0.357209 10 C -0.000002 0.001182 -0.052124 4.956481 0.452948 0.005198 11 C 0.001182 -0.000002 -0.052124 0.452948 4.956450 0.005196 12 H 0.000000 0.000000 0.357209 0.005198 0.005196 0.641568 13 H 0.000000 0.000000 0.364843 0.003053 0.003056 -0.062048 14 O -0.000032 0.000002 0.246440 -0.032250 0.209183 -0.047755 15 O 0.000002 -0.000032 0.246432 0.209170 -0.032242 -0.047747 16 H 0.000003 0.000552 0.005571 0.382453 -0.039910 -0.000368 17 H 0.000553 0.000003 0.005573 -0.039905 0.382442 -0.000368 18 H -0.007465 -0.000136 -0.000094 0.001869 -0.014279 0.000011 19 H -0.000136 -0.007465 -0.000094 -0.014285 0.001870 0.000011 20 H 0.000016 -0.000192 -0.000780 -0.012458 0.001401 -0.001635 21 H 0.000006 -0.000043 -0.000022 0.002675 0.000377 0.000047 22 H -0.000192 0.000016 -0.000778 0.001399 -0.012449 -0.001634 23 H -0.000043 0.000006 -0.000022 0.000377 0.002675 0.000047 13 14 15 16 17 18 1 C -0.000132 -0.000631 -0.021067 -0.031324 0.001796 0.000206 2 C 0.000098 0.001087 -0.007174 0.001367 0.000292 0.005444 3 C 0.000098 -0.007155 0.001087 0.000292 0.001368 -0.049997 4 C -0.000132 -0.021079 -0.000632 0.001796 -0.031337 0.363144 5 C 0.000013 0.001072 0.000992 0.002518 -0.006348 -0.041430 6 C 0.000013 0.000993 0.001073 -0.006342 0.002523 0.007152 7 H 0.000000 -0.000032 0.000002 0.000003 0.000553 -0.007465 8 H 0.000000 0.000002 -0.000032 0.000552 0.000003 -0.000136 9 C 0.364843 0.246440 0.246432 0.005571 0.005573 -0.000094 10 C 0.003053 -0.032250 0.209170 0.382453 -0.039905 0.001869 11 C 0.003056 0.209183 -0.032242 -0.039910 0.382442 -0.014279 12 H -0.062048 -0.047755 -0.047747 -0.000368 -0.000368 0.000011 13 H 0.610314 -0.037511 -0.037512 0.000111 0.000111 0.000001 14 O -0.037511 8.238477 -0.040238 0.002414 -0.037955 0.001401 15 O -0.037512 -0.040238 8.238467 -0.037952 0.002416 -0.000023 16 H 0.000111 0.002414 -0.037952 0.551238 -0.001044 -0.000049 17 H 0.000111 -0.037955 0.002416 -0.001044 0.551263 -0.001369 18 H 0.000001 0.001401 -0.000023 -0.000049 -0.001369 0.610278 19 H 0.000001 -0.000023 0.001399 -0.001371 -0.000049 -0.000004 20 H 0.000316 -0.000047 0.016362 0.000687 -0.000069 -0.000175 21 H -0.000002 -0.000035 0.000097 -0.000098 0.000006 -0.000125 22 H 0.000316 0.016343 -0.000046 -0.000069 0.000686 -0.000704 23 H -0.000002 0.000097 -0.000035 0.000006 -0.000098 -0.000810 19 20 21 22 23 1 C 0.363140 -0.034008 -0.038347 0.001753 0.002050 2 C -0.050003 0.352019 0.372521 -0.030484 -0.032927 3 C 0.005445 -0.030484 -0.032921 0.352028 0.372527 4 C 0.000206 0.001753 0.002049 -0.034011 -0.038349 5 C 0.007152 0.000943 0.002114 0.003920 -0.006115 6 C -0.041427 0.003918 -0.006112 0.000943 0.002114 7 H -0.000136 0.000016 0.000006 -0.000192 -0.000043 8 H -0.007465 -0.000192 -0.000043 0.000016 0.000006 9 C -0.000094 -0.000780 -0.000022 -0.000778 -0.000022 10 C -0.014285 -0.012458 0.002675 0.001399 0.000377 11 C 0.001870 0.001401 0.000377 -0.012449 0.002675 12 H 0.000011 -0.001635 0.000047 -0.001634 0.000047 13 H 0.000001 0.000316 -0.000002 0.000316 -0.000002 14 O -0.000023 -0.000047 -0.000035 0.016343 0.000097 15 O 0.001399 0.016362 0.000097 -0.000046 -0.000035 16 H -0.001371 0.000687 -0.000098 -0.000069 0.000006 17 H -0.000049 -0.000069 0.000006 0.000686 -0.000098 18 H -0.000004 -0.000175 -0.000125 -0.000704 -0.000810 19 H 0.610289 -0.000701 -0.000812 -0.000175 -0.000125 20 H -0.000701 0.608701 -0.040770 -0.014027 0.004663 21 H -0.000812 -0.040770 0.604325 0.004662 -0.013179 22 H -0.000175 -0.014027 0.004662 0.608748 -0.040781 23 H -0.000125 0.004663 -0.013179 -0.040781 0.604336 Mulliken charges: 1 1 C -0.157078 2 C -0.277709 3 C -0.277700 4 C -0.157066 5 C -0.107654 6 C -0.107666 7 H 0.115485 8 H 0.115478 9 C 0.199912 10 C 0.082732 11 C 0.082778 12 H 0.149479 13 H 0.154997 14 O -0.492800 15 O -0.492799 16 H 0.169518 17 H 0.169510 18 H 0.127154 19 H 0.127156 20 H 0.144566 21 H 0.143587 22 H 0.144534 23 H 0.143587 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029923 2 C 0.010444 3 C 0.010421 4 C -0.029912 5 C 0.007831 6 C 0.007812 9 C 0.504388 10 C 0.252250 11 C 0.252288 14 O -0.492800 15 O -0.492799 APT charges: 1 1 C -0.592993 2 C -0.861173 3 C -0.861262 4 C -0.592912 5 C -0.484295 6 C -0.484325 7 H 0.584581 8 H 0.584575 9 C -0.539879 10 C -0.365210 11 C -0.365270 12 H 0.319856 13 H 0.630709 14 O -0.345458 15 O -0.345480 16 H 0.518034 17 H 0.517947 18 H 0.460230 19 H 0.460199 20 H 0.334908 21 H 0.546138 22 H 0.334944 23 H 0.546134 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.132794 2 C 0.019874 3 C 0.019816 4 C -0.132682 5 C 0.100286 6 C 0.100250 9 C 0.410686 10 C 0.152824 11 C 0.152677 14 O -0.345458 15 O -0.345480 Electronic spatial extent (au): = 1390.8478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3098 Y= 0.0000 Z= -0.2095 Tot= 0.3740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8589 YY= -66.1588 ZZ= -61.7288 XY= -0.0004 XZ= -2.6024 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2768 YY= -1.5766 ZZ= 2.8534 XY= -0.0004 XZ= -2.6024 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8752 YYY= 0.0008 ZZZ= -2.9530 XYY= 5.2691 XXY= -0.0036 XXZ= 1.4975 XZZ= -3.9425 YZZ= 0.0008 YYZ= -5.0907 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5895 YYYY= -454.7179 ZZZZ= -407.1455 XXXY= 0.0041 XXXZ= -19.5392 YYYX= -0.0056 YYYZ= -0.0034 ZZZX= 0.3767 ZZZY= -0.0007 XXYY= -253.5506 XXZZ= -216.4373 YYZZ= -137.9502 XXYZ= -0.0020 YYXZ= -3.5045 ZZXY= -0.0008 N-N= 6.604916432227D+02 E-N=-2.486036976298D+03 KE= 4.958094082689D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170444 29.026873 2 O -19.170431 29.026926 3 O -10.293256 15.889668 4 O -10.241245 15.882511 5 O -10.240717 15.893946 6 O -10.188201 15.891518 7 O -10.188176 15.884968 8 O -10.180509 15.882658 9 O -10.180312 15.889290 10 O -10.166798 15.876190 11 O -10.166286 15.886105 12 O -1.088074 2.283557 13 O -0.999385 2.767639 14 O -0.835086 1.394705 15 O -0.760562 1.677526 16 O -0.734138 1.497490 17 O -0.732315 1.513675 18 O -0.641316 1.900737 19 O -0.612377 1.610868 20 O -0.599431 1.542382 21 O -0.587125 1.401546 22 O -0.527546 1.247135 23 O -0.511457 1.103854 24 O -0.493561 1.049583 25 O -0.470957 1.359558 26 O -0.443149 1.027767 27 O -0.442924 1.608362 28 O -0.434994 1.690329 29 O -0.406474 1.392586 30 O -0.399568 1.219033 31 O -0.388390 1.812027 32 O -0.385881 1.223051 33 O -0.372182 1.423049 34 O -0.355797 1.385107 35 O -0.347159 2.473682 36 O -0.324462 1.482245 37 O -0.317524 1.405711 38 O -0.313659 1.774133 39 O -0.279440 1.502633 40 O -0.202597 1.352080 41 O -0.183887 1.751996 42 V 0.000740 1.510805 43 V 0.017742 1.637691 44 V 0.080538 0.954838 45 V 0.107049 1.041425 46 V 0.113903 1.991152 47 V 0.120978 0.961797 48 V 0.125975 1.514131 49 V 0.132779 1.334253 50 V 0.144517 1.274130 51 V 0.146381 1.254185 52 V 0.164470 1.925164 53 V 0.168394 1.646572 54 V 0.175846 1.299224 55 V 0.191580 1.262868 56 V 0.192290 1.997599 57 V 0.203076 1.233099 58 V 0.228795 1.228638 59 V 0.235368 1.167272 60 V 0.242943 1.427392 61 V 0.252969 1.464747 62 V 0.309585 1.689235 63 V 0.313839 1.508003 64 V 0.327884 1.919481 65 V 0.358484 2.545027 66 V 0.437466 1.981427 67 V 0.471548 1.808765 68 V 0.475899 1.813624 69 V 0.493252 1.677230 70 V 0.513318 2.067862 71 V 0.522681 1.954590 72 V 0.542356 2.475828 73 V 0.544414 1.920577 74 V 0.552833 1.951742 75 V 0.561830 2.277191 76 V 0.574670 2.142498 77 V 0.605501 2.269653 78 V 0.618990 1.980471 79 V 0.636764 1.989849 80 V 0.646221 2.490644 81 V 0.677813 2.473479 82 V 0.688269 2.500750 83 V 0.708620 2.479207 84 V 0.722636 2.480983 85 V 0.745054 2.569224 86 V 0.771357 2.527121 87 V 0.778570 2.228322 88 V 0.801056 2.668540 89 V 0.807644 2.459040 90 V 0.816157 2.574709 91 V 0.834038 2.514437 92 V 0.850863 2.703697 93 V 0.851688 2.261180 94 V 0.856988 2.778660 95 V 0.881757 2.806199 96 V 0.882724 2.627047 97 V 0.888649 2.727574 98 V 0.893887 2.460895 99 V 0.896012 2.577720 100 V 0.914025 2.683228 101 V 0.924710 2.584055 102 V 0.941921 2.582455 103 V 0.952612 2.695545 104 V 1.007931 2.239706 105 V 1.014797 2.432067 106 V 1.026715 2.835671 107 V 1.038031 2.336712 108 V 1.097711 3.176172 109 V 1.098699 2.941669 110 V 1.129609 2.461240 111 V 1.187403 2.701500 112 V 1.188652 3.037165 113 V 1.223276 2.411614 114 V 1.236768 2.496507 115 V 1.281792 2.619747 116 V 1.292313 2.575743 117 V 1.378393 2.658340 118 V 1.379727 2.833179 119 V 1.428290 2.612445 120 V 1.444492 2.590127 121 V 1.450903 2.632981 122 V 1.482593 2.611957 123 V 1.502799 2.854238 124 V 1.518718 2.814995 125 V 1.531066 2.760494 126 V 1.622159 2.793551 127 V 1.647124 2.765043 128 V 1.665553 2.877746 129 V 1.713923 2.911256 130 V 1.736631 2.905667 131 V 1.771976 2.929477 132 V 1.775580 3.074844 133 V 1.795622 3.099279 134 V 1.855942 3.224089 135 V 1.862771 3.107633 136 V 1.899390 3.317283 137 V 1.915617 3.229712 138 V 1.931435 3.860375 139 V 1.969222 3.391478 140 V 1.987782 3.402543 141 V 1.993933 3.617157 142 V 2.005403 3.415550 143 V 2.027526 3.666134 144 V 2.032393 3.533146 145 V 2.057478 3.452188 146 V 2.104183 3.470943 147 V 2.128642 3.541112 148 V 2.158782 3.709529 149 V 2.163753 3.695539 150 V 2.218079 3.479285 151 V 2.240162 3.498146 152 V 2.258285 3.596347 153 V 2.270210 3.522892 154 V 2.304345 3.965554 155 V 2.314275 3.629637 156 V 2.320766 3.612439 157 V 2.385417 3.744502 158 V 2.409820 3.825966 159 V 2.411493 3.714483 160 V 2.445137 3.898560 161 V 2.457689 3.856394 162 V 2.484034 3.900928 163 V 2.525414 3.951306 164 V 2.547634 4.030217 165 V 2.595621 4.300120 166 V 2.629188 4.422962 167 V 2.673301 4.227676 168 V 2.691271 4.250962 169 V 2.698569 4.367716 170 V 2.704143 4.335367 171 V 2.736993 4.261324 172 V 2.756524 4.301608 173 V 2.834005 4.415734 174 V 2.849183 4.641379 175 V 2.859966 4.635470 176 V 2.945385 4.770581 177 V 3.118504 4.888245 178 V 3.142368 4.867323 179 V 4.014523 10.856165 180 V 4.145362 10.684710 181 V 4.149619 10.153406 182 V 4.251753 10.325489 183 V 4.276314 10.302972 184 V 4.373851 10.565061 185 V 4.412373 10.414588 186 V 4.468015 10.422309 187 V 4.512074 10.458671 188 V 4.677933 10.784343 189 V 4.940992 11.865017 Total kinetic energy from orbitals= 4.958094082689D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.533 -0.008 175.143 -1.189 -0.008 128.422 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 -0.019823128 -0.001081057 -0.007026391 2 6 -0.000888709 0.008980574 0.012543085 3 6 -0.000884319 -0.008984572 0.012543210 4 6 -0.019811084 0.001113608 -0.007024962 5 6 0.018762768 0.018680595 0.000427545 6 6 0.018753308 -0.018672347 0.000417586 7 1 -0.000352732 -0.000820727 -0.002242067 8 1 -0.000351399 0.000821225 -0.002242994 9 6 0.021036371 -0.000010444 -0.021556322 10 6 -0.001307901 0.021224974 0.022379840 11 6 -0.001364813 -0.021258454 0.022343590 12 1 -0.007451919 0.000013689 -0.001853534 13 1 -0.000666752 -0.000006278 0.008314469 14 8 -0.007543716 0.017450811 -0.001505575 15 8 -0.007518140 -0.017447497 -0.001541521 16 1 -0.003600386 -0.005365356 -0.009547851 17 1 -0.003592868 0.005367110 -0.009571336 18 1 0.004464366 -0.000260835 0.000201031 19 1 0.004477515 0.000255941 0.000204608 20 1 0.008483935 -0.000235652 -0.003085084 21 1 -0.004649577 -0.001713562 -0.004544340 22 1 0.008475917 0.000240303 -0.003086053 23 1 -0.004646739 0.001707951 -0.004546937 ------------------------------------------------------------------- Cartesian Forces: Max 0.022379840 RMS 0.010076646 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015323614 RMS 0.003644369 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 --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04292 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08437 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15492 0.16231 Eigenvalues --- 0.16924 0.18885 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28272 0.29849 0.30386 Eigenvalues --- 0.31018 0.32082 0.33254 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38801 0.38925 Eigenvalues --- 0.40716 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R12 R3 D87 D85 D91 1 0.55208 0.55203 -0.18645 0.18640 0.13885 D94 R21 D86 D82 D50 1 -0.13879 -0.13839 -0.11771 0.11768 0.11477 RFO step: Lambda0=4.436228787D-03 Lambda=-1.42165785D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190256 RMS(Int)= 0.00050393 Iteration 2 RMS(Cart)= 0.00052585 RMS(Int)= 0.00021426 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84863 0.00305 0.00000 0.00834 0.00847 2.85710 R2 2.62799 0.01532 0.00000 -0.00359 -0.00384 2.62415 R3 4.05241 0.00078 0.00000 0.17514 0.17531 4.22772 R4 2.05902 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R5 2.91200 0.00339 0.00000 0.02077 0.02069 2.93270 R6 2.09493 -0.00749 0.00000 -0.01617 -0.01602 2.07891 R7 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08327 R8 2.84864 0.00305 0.00000 0.00834 0.00847 2.85711 R9 2.09492 -0.00748 0.00000 -0.01616 -0.01601 2.07891 R10 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R11 2.62798 0.01532 0.00000 -0.00358 -0.00383 2.62415 R12 4.05247 0.00079 0.00000 0.17510 0.17527 4.22774 R13 2.05899 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R14 2.65757 -0.01365 0.00000 -0.00166 -0.00218 2.65539 R15 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R16 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R17 2.07413 -0.00234 0.00000 -0.00116 -0.00143 2.07270 R18 2.07528 -0.00199 0.00000 0.00037 0.00037 2.07565 R19 2.74461 -0.01322 0.00000 -0.03750 -0.03754 2.70706 R20 2.74456 -0.01321 0.00000 -0.03745 -0.03750 2.70706 R21 2.64725 0.00406 0.00000 -0.01756 -0.01702 2.63023 R22 2.66905 -0.00858 0.00000 -0.02614 -0.02633 2.64272 R23 2.02851 0.00227 0.00000 0.00376 0.00376 2.03227 R24 2.66898 -0.00856 0.00000 -0.02608 -0.02628 2.64270 R25 2.02847 0.00229 0.00000 0.00379 0.00379 2.03226 R26 4.29135 0.00202 0.00000 0.05764 0.05770 4.34905 R27 4.29067 0.00202 0.00000 0.05766 0.05773 4.34839 A1 2.09763 -0.00051 0.00000 0.00065 0.00115 2.09878 A2 1.69706 -0.00309 0.00000 -0.03397 -0.03404 1.66302 A3 2.00365 0.00024 0.00000 0.01007 0.01002 2.01367 A4 1.66923 0.00667 0.00000 0.03122 0.03099 1.70021 A5 2.10640 -0.00135 0.00000 -0.01240 -0.01282 2.09358 A6 1.71078 0.00005 0.00000 0.00507 0.00557 1.71635 A7 1.96885 -0.00116 0.00000 -0.00095 -0.00131 1.96754 A8 1.91821 -0.00016 0.00000 0.00336 0.00375 1.92196 A9 1.88373 0.00038 0.00000 -0.00507 -0.00511 1.87862 A10 1.93015 0.00093 0.00000 0.00726 0.00707 1.93722 A11 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90925 A12 1.84597 -0.00035 0.00000 -0.00171 -0.00183 1.84414 A13 1.96887 -0.00116 0.00000 -0.00094 -0.00130 1.96757 A14 1.93019 0.00093 0.00000 0.00723 0.00705 1.93723 A15 1.91226 0.00039 0.00000 -0.00330 -0.00302 1.90924 A16 1.91819 -0.00015 0.00000 0.00339 0.00378 1.92197 A17 1.88377 0.00038 0.00000 -0.00511 -0.00514 1.87863 A18 1.84592 -0.00035 0.00000 -0.00169 -0.00181 1.84410 A19 2.09760 -0.00051 0.00000 0.00064 0.00114 2.09875 A20 1.69710 -0.00308 0.00000 -0.03393 -0.03400 1.66310 A21 2.00370 0.00024 0.00000 0.01005 0.00999 2.01369 A22 1.66897 0.00668 0.00000 0.03129 0.03107 1.70004 A23 2.10637 -0.00134 0.00000 -0.01237 -0.01279 2.09358 A24 1.71100 0.00003 0.00000 0.00497 0.00547 1.71648 A25 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A26 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A27 2.09699 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A28 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A29 2.11453 -0.00009 0.00000 -0.00847 -0.00856 2.10597 A30 2.09699 -0.00005 0.00000 -0.00222 -0.00237 2.09462 A31 2.02279 -0.00537 0.00000 -0.05673 -0.05653 1.96627 A32 1.89782 -0.00030 0.00000 0.00786 0.00762 1.90544 A33 1.89799 -0.00031 0.00000 0.00776 0.00752 1.90551 A34 1.88857 0.00114 0.00000 0.01766 0.01730 1.90587 A35 1.88852 0.00115 0.00000 0.01769 0.01733 1.90586 A36 1.86177 0.00452 0.00000 0.01074 0.01080 1.87257 A37 1.88067 -0.00061 0.00000 -0.00859 -0.00853 1.87214 A38 1.79138 0.00538 0.00000 0.01993 0.01978 1.81116 A39 1.53298 0.00302 0.00000 0.00492 0.00426 1.53724 A40 1.90597 -0.00242 0.00000 -0.00154 -0.00170 1.90427 A41 2.30114 -0.00510 0.00000 -0.03758 -0.03737 2.26377 A42 1.94104 0.00390 0.00000 0.03383 0.03374 1.97477 A43 1.88112 -0.00064 0.00000 -0.00878 -0.00873 1.87239 A44 1.79132 0.00538 0.00000 0.01991 0.01975 1.81107 A45 1.53282 0.00304 0.00000 0.00503 0.00436 1.53717 A46 1.90599 -0.00242 0.00000 -0.00154 -0.00170 1.90429 A47 2.30115 -0.00511 0.00000 -0.03760 -0.03740 2.26376 A48 1.94085 0.00391 0.00000 0.03393 0.03383 1.97469 A49 1.81211 -0.00010 0.00000 -0.00093 -0.00095 1.81116 A50 1.81262 -0.00011 0.00000 -0.00104 -0.00106 1.81156 A51 1.07272 -0.00008 0.00000 -0.00572 -0.00591 1.06681 A52 1.87452 0.00011 0.00000 -0.00454 -0.00454 1.86998 A53 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A54 2.14641 -0.00067 0.00000 0.00470 0.00484 2.15125 A55 2.14659 -0.00067 0.00000 0.00471 0.00484 2.15143 D1 -0.58681 -0.00322 0.00000 0.01124 0.01106 -0.57576 D2 -2.74959 -0.00349 0.00000 -0.00004 -0.00006 -2.74964 D3 1.52837 -0.00320 0.00000 0.00300 0.00297 1.53134 D4 1.17355 0.00264 0.00000 0.02734 0.02691 1.20046 D5 -0.98922 0.00237 0.00000 0.01605 0.01579 -0.97342 D6 -2.99445 0.00266 0.00000 0.01910 0.01882 -2.97563 D7 2.95960 0.00120 0.00000 0.01836 0.01821 2.97781 D8 0.79683 0.00094 0.00000 0.00707 0.00709 0.80392 D9 -1.20840 0.00123 0.00000 0.01012 0.01012 -1.19828 D10 0.61611 0.00369 0.00000 -0.00950 -0.00932 0.60679 D11 -2.69896 0.00133 0.00000 -0.04105 -0.04104 -2.74000 D12 -1.15996 0.00334 0.00000 0.01119 0.01149 -1.14847 D13 1.80816 0.00098 0.00000 -0.02037 -0.02022 1.78793 D14 -2.95425 -0.00062 0.00000 -0.01160 -0.01131 -2.96556 D15 0.01386 -0.00297 0.00000 -0.04315 -0.04302 -0.02916 D16 -1.10315 -0.00276 0.00000 -0.01802 -0.01763 -1.12077 D17 0.90744 -0.00326 0.00000 -0.01402 -0.01393 0.89351 D18 2.84931 0.00168 0.00000 0.02273 0.02294 2.87224 D19 1.01665 -0.00248 0.00000 -0.01739 -0.01714 0.99951 D20 3.02724 -0.00298 0.00000 -0.01339 -0.01345 3.01379 D21 -1.31409 0.00196 0.00000 0.02336 0.02342 -1.29066 D22 -3.13499 -0.00234 0.00000 -0.02200 -0.02169 3.12650 D23 -1.12440 -0.00283 0.00000 -0.01800 -0.01799 -1.14240 D24 0.81746 0.00210 0.00000 0.01875 0.01888 0.83633 D25 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D26 -2.15630 0.00034 0.00000 -0.00919 -0.00934 -2.16564 D27 2.09881 0.00000 0.00000 -0.00937 -0.00942 2.08939 D28 2.15606 -0.00035 0.00000 0.00918 0.00933 2.16540 D29 -0.00012 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D30 -2.02819 -0.00035 0.00000 -0.00020 -0.00010 -2.02829 D31 -2.09900 0.00000 0.00000 0.00936 0.00941 -2.08959 D32 2.02800 0.00034 0.00000 0.00016 0.00005 2.02806 D33 -0.00007 0.00000 0.00000 -0.00003 -0.00003 -0.00010 D34 1.72208 -0.00041 0.00000 0.02536 0.02538 1.74746 D35 -0.46305 0.00052 0.00000 0.01903 0.01929 -0.44377 D36 -2.53198 -0.00023 0.00000 0.02015 0.02024 -2.51174 D37 0.58697 0.00322 0.00000 -0.01125 -0.01106 0.57590 D38 -1.17311 -0.00265 0.00000 -0.02746 -0.02703 -1.20015 D39 -2.95944 -0.00120 0.00000 -0.01838 -0.01823 -2.97768 D40 2.74978 0.00349 0.00000 0.00003 0.00004 2.74983 D41 0.98970 -0.00239 0.00000 -0.01618 -0.01592 0.97378 D42 -0.79663 -0.00094 0.00000 -0.00710 -0.00712 -0.80375 D43 -1.52823 0.00320 0.00000 -0.00300 -0.00296 -1.53119 D44 2.99488 -0.00267 0.00000 -0.01921 -0.01893 2.97595 D45 1.20855 -0.00122 0.00000 -0.01013 -0.01013 1.19842 D46 0.46339 -0.00052 0.00000 -0.01901 -0.01927 0.44413 D47 -1.72177 0.00041 0.00000 -0.02536 -0.02538 -1.74715 D48 2.53228 0.00023 0.00000 -0.02013 -0.02022 2.51206 D49 -0.61606 -0.00369 0.00000 0.00946 0.00928 -0.60678 D50 2.69894 -0.00134 0.00000 0.04104 0.04102 2.73997 D51 1.15989 -0.00333 0.00000 -0.01113 -0.01143 1.14846 D52 -1.80829 -0.00097 0.00000 0.02045 0.02031 -1.78799 D53 2.95428 0.00061 0.00000 0.01160 0.01130 2.96559 D54 -0.01390 0.00297 0.00000 0.04317 0.04304 0.02914 D55 1.10268 0.00276 0.00000 0.01806 0.01766 1.12034 D56 -0.90809 0.00327 0.00000 0.01414 0.01405 -0.89404 D57 -2.84972 -0.00168 0.00000 -0.02273 -0.02294 -2.87266 D58 -1.01705 0.00249 0.00000 0.01741 0.01716 -0.99989 D59 -3.02781 0.00299 0.00000 0.01349 0.01354 -3.01427 D60 1.31374 -0.00196 0.00000 -0.02338 -0.02344 1.29030 D61 3.13463 0.00233 0.00000 0.02199 0.02168 -3.12688 D62 1.12387 0.00284 0.00000 0.01807 0.01806 1.14193 D63 -0.81776 -0.00211 0.00000 -0.01880 -0.01892 -0.83669 D64 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D65 -2.97000 0.00234 0.00000 0.03191 0.03218 -2.93782 D66 2.96993 -0.00233 0.00000 -0.03188 -0.03214 2.93778 D67 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D68 -2.58716 -0.00006 0.00000 -0.00315 -0.00325 -2.59042 D69 2.58755 0.00006 0.00000 0.00311 0.00320 2.59075 D70 1.56490 0.00246 0.00000 0.00741 0.00737 1.57227 D71 0.45643 0.00258 0.00000 0.01367 0.01382 0.47026 D72 -0.45597 -0.00257 0.00000 -0.01377 -0.01392 -0.46989 D73 -1.56444 -0.00246 0.00000 -0.00751 -0.00746 -1.57190 D74 -1.98628 -0.00038 0.00000 0.00154 0.00163 -1.98465 D75 2.08625 0.00575 0.00000 0.05526 0.05558 2.14182 D76 0.05784 0.00152 0.00000 0.02039 0.02043 0.07827 D77 1.98640 0.00038 0.00000 -0.00156 -0.00165 1.98475 D78 -2.08604 -0.00574 0.00000 -0.05532 -0.05564 -2.14168 D79 -0.05761 -0.00153 0.00000 -0.02047 -0.02051 -0.07812 D80 0.00023 0.00000 0.00000 -0.00002 -0.00002 0.00021 D81 1.93389 0.00477 0.00000 0.01801 0.01776 1.95166 D82 -1.80641 -0.00098 0.00000 0.02196 0.02165 -1.78476 D83 -1.93327 -0.00478 0.00000 -0.01817 -0.01792 -1.95119 D84 0.00039 -0.00001 0.00000 -0.00014 -0.00014 0.00025 D85 2.54328 -0.00576 0.00000 0.00380 0.00374 2.54702 D86 1.80665 0.00099 0.00000 -0.02191 -0.02160 1.78505 D87 -2.54287 0.00576 0.00000 -0.00388 -0.00382 -2.54669 D88 0.00002 0.00001 0.00000 0.00006 0.00006 0.00007 D89 -1.95601 -0.00009 0.00000 0.01347 0.01344 -1.94257 D90 0.03618 0.00083 0.00000 0.01274 0.01265 0.04883 D91 2.71089 -0.00650 0.00000 -0.00808 -0.00833 2.70256 D92 1.95588 0.00008 0.00000 -0.01347 -0.01344 1.94243 D93 -0.03680 -0.00081 0.00000 -0.01251 -0.01242 -0.04922 D94 -2.71128 0.00651 0.00000 0.00820 0.00845 -2.70283 D95 -1.21007 -0.00070 0.00000 -0.02200 -0.02210 -1.23217 D96 0.50814 -0.00079 0.00000 -0.02369 -0.02382 0.48432 D97 1.20908 0.00072 0.00000 0.02217 0.02227 1.23134 D98 -0.50830 0.00079 0.00000 0.02367 0.02381 -0.48449 Item Value Threshold Converged? Maximum Force 0.015324 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121771 0.001800 NO RMS Displacement 0.031905 0.001200 NO Predicted change in Energy=-4.914682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135157 1.360229 0.107623 2 6 0 0.709876 0.776124 1.435715 3 6 0 0.709958 -0.775792 1.435892 4 6 0 1.135157 -1.360190 0.107894 5 6 0 2.072553 -0.702647 -0.677756 6 6 0 2.072569 0.702523 -0.677877 7 1 0 2.656813 -1.246555 -1.415940 8 1 0 2.656838 1.246288 -1.416157 9 6 0 -2.384001 -0.000214 0.350477 10 6 0 -0.689554 0.695990 -1.003382 11 6 0 -0.689363 -0.695869 -1.003398 12 1 0 -2.236425 -0.000389 1.437332 13 1 0 -3.445327 -0.000229 0.067560 14 8 0 -1.746787 -1.153800 -0.211037 15 8 0 -1.746918 1.153588 -0.210736 16 1 0 -0.419310 1.383050 -1.785349 17 1 0 -0.418875 -1.382822 -1.785363 18 1 0 0.999146 -2.436008 0.006376 19 1 0 0.999163 2.436034 0.005891 20 1 0 -0.275859 1.170254 1.724214 21 1 0 1.412699 1.142288 2.202069 22 1 0 -0.275692 -1.169969 1.724618 23 1 0 1.412898 -1.141689 2.202266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511910 0.000000 3 C 2.551015 1.551916 0.000000 4 C 2.720419 2.551041 1.511918 0.000000 5 C 2.398121 2.917261 2.515855 1.388639 0.000000 6 C 1.388642 2.515874 2.917215 2.398116 1.405170 7 H 3.381124 4.001716 3.484940 2.156482 1.087249 8 H 2.156478 3.484952 4.001666 3.381119 2.164479 9 C 3.780775 3.369350 3.369306 3.780589 4.627261 10 C 2.237212 2.813187 3.174088 2.965195 3.113109 11 C 2.964926 3.173942 2.813294 2.237223 2.781056 12 H 3.871302 3.046911 3.046707 3.870921 4.851191 13 H 4.778419 4.443004 4.442997 4.778280 5.612120 14 O 3.837641 3.531514 2.981754 2.906873 3.874109 15 O 2.906959 2.981463 3.531307 3.837572 4.272244 16 H 2.449537 3.466796 4.038841 3.677785 3.433114 17 H 3.677328 4.038622 3.466876 2.449479 2.810097 18 H 3.800022 3.527673 2.209856 1.089124 2.150530 19 H 1.089128 2.209838 3.527657 3.800028 3.386865 20 H 2.154165 1.100111 2.200468 3.317620 3.846070 21 H 2.123966 1.102422 2.181720 3.274903 3.483185 22 H 3.317690 2.200474 1.100110 2.154176 3.391761 23 H 3.274793 2.181707 1.102422 2.123977 2.987044 6 7 8 9 10 6 C 0.000000 7 H 2.164482 0.000000 8 H 1.087248 2.492843 0.000000 9 C 4.627350 5.484833 5.484963 0.000000 10 C 2.781244 3.891253 3.416364 2.277891 0.000000 11 C 3.112834 3.416188 3.890939 2.277874 1.391859 12 H 4.851353 5.799816 5.800054 1.096828 2.972346 13 H 5.612194 6.402360 6.402472 1.098388 3.037421 14 O 4.272160 4.566408 5.157969 1.432516 2.273164 15 O 3.874295 5.158105 4.566694 1.432514 1.398465 16 H 2.810529 4.063720 3.101241 3.214838 1.075432 17 H 3.432562 3.100790 4.063071 3.214831 2.237458 18 H 3.386859 2.487094 4.281454 4.182963 3.698747 19 H 2.150534 4.281456 2.487087 4.183282 2.626433 20 H 3.391744 4.929715 4.297490 2.775141 2.799259 21 H 2.987123 4.510474 3.827565 4.375915 3.859218 22 H 3.846106 4.297505 4.929756 2.775168 3.330926 23 H 3.483032 3.827497 4.510300 4.375903 4.251300 11 12 13 14 15 11 C 0.000000 12 H 2.972248 0.000000 13 H 3.037467 1.826943 0.000000 14 O 1.398457 2.070561 2.072048 0.000000 15 O 2.273154 2.070606 2.072037 2.307388 0.000000 16 H 2.237472 3.949871 3.808348 3.267454 2.072342 17 H 1.075424 3.949730 3.808451 2.072269 3.267495 18 H 2.626555 4.295206 5.068541 3.038334 4.524733 19 H 3.698460 4.295837 5.068795 4.524843 3.038512 20 H 3.330656 2.301418 3.762985 3.363041 2.430704 21 H 4.251177 3.899569 5.427881 4.591018 3.975542 22 H 2.799637 2.301070 3.763073 2.431284 3.362888 23 H 3.859345 3.899390 5.427914 3.975901 4.590786 16 17 18 19 20 16 H 0.000000 17 H 2.765872 0.000000 18 H 4.450562 2.516011 0.000000 19 H 2.515827 4.450065 4.872042 0.000000 20 H 3.518933 4.342324 4.193057 2.486064 0.000000 21 H 4.394738 5.062653 4.218565 2.582244 1.755095 22 H 4.342626 3.519342 2.486046 4.193153 2.340222 23 H 5.062842 4.394852 2.582322 4.218452 2.902674 21 22 23 21 H 0.000000 22 H 2.902611 0.000000 23 H 2.283977 1.755073 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 1.142112 1.360200 0.090549 2 6 0 0.735994 0.776190 1.424667 3 6 0 0.736022 -0.775726 1.424937 4 6 0 1.142018 -1.360219 0.090985 5 6 0 2.068017 -0.702758 -0.708133 6 6 0 2.068083 0.702412 -0.708339 7 1 0 2.641559 -1.246733 -1.454627 8 1 0 2.641671 1.246111 -1.454996 9 6 0 -2.373230 -0.000099 0.384177 10 6 0 -0.698444 0.695961 -0.994004 11 6 0 -0.698305 -0.695898 -0.993938 12 1 0 -2.210006 -0.000214 1.468792 13 1 0 -3.438523 -0.000092 0.116585 14 8 0 -1.744215 -1.153742 -0.186392 15 8 0 -1.744259 1.153646 -0.186230 16 1 0 -0.439474 1.382964 -1.779826 17 1 0 -0.439139 -1.382908 -1.779678 18 1 0 1.004519 -2.436039 -0.008497 19 1 0 1.004705 2.436003 -0.009278 20 1 0 -0.245467 1.170374 1.727318 21 1 0 1.449802 1.142374 2.180790 22 1 0 -0.245378 -1.169849 1.727862 23 1 0 1.449921 -1.141603 2.181124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063303 1.0592191 0.9899707 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3008855067 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\exo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000033 -0.006240 0.000016 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486815721 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008653640 -0.000579842 -0.003668220 2 6 0.000208258 0.002876396 0.004857954 3 6 0.000208425 -0.002878514 0.004859297 4 6 -0.008648867 0.000596393 -0.003669777 5 6 0.008260458 0.006049408 0.001195932 6 6 0.008255323 -0.006046641 0.001189323 7 1 -0.000581702 -0.000239802 -0.001146052 8 1 -0.000581031 0.000240054 -0.001145989 9 6 0.007246995 -0.000004984 -0.007837280 10 6 0.000834594 0.009551051 0.009127543 11 6 0.000807064 -0.009572057 0.009108621 12 1 -0.003956440 0.000006835 0.000133916 13 1 -0.000421676 -0.000002193 0.003740342 14 8 -0.004061788 0.005749786 -0.001389485 15 8 -0.004057334 -0.005745185 -0.001404476 16 1 -0.001637547 -0.002790242 -0.004248809 17 1 -0.001636010 0.002792500 -0.004257618 18 1 0.002387870 -0.000227419 0.000481512 19 1 0.002393327 0.000226111 0.000483738 20 1 0.003325915 0.000540730 -0.001795815 21 1 -0.001507907 -0.000583110 -0.001407741 22 1 0.003322487 -0.000539802 -0.001797807 23 1 -0.001506773 0.000580528 -0.001409109 ------------------------------------------------------------------- Cartesian Forces: Max 0.009572057 RMS 0.004103026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005756245 RMS 0.001408850 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 --- -0.04203 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02290 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04729 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08240 0.08398 0.08865 0.09429 0.11210 Eigenvalues --- 0.11789 0.12182 0.12728 0.15490 0.16235 Eigenvalues --- 0.16921 0.18898 0.23090 0.23914 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29835 0.30385 Eigenvalues --- 0.31001 0.32080 0.33287 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38801 0.38924 Eigenvalues --- 0.40712 0.40995 0.43289 Eigenvectors required to have negative eigenvalues: R12 R3 D87 D85 D91 1 -0.55581 -0.55575 0.18266 -0.18261 -0.14313 D94 R21 D86 D82 D50 1 0.14308 0.13455 0.11443 -0.11441 -0.11014 RFO step: Lambda0=7.678919118D-04 Lambda=-3.68769841D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752060 RMS(Int)= 0.00035322 Iteration 2 RMS(Cart)= 0.00034701 RMS(Int)= 0.00016652 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85710 0.00125 0.00000 0.00509 0.00514 2.86223 R2 2.62415 0.00575 0.00000 -0.00475 -0.00488 2.61927 R3 4.22772 0.00083 0.00000 0.12841 0.12855 4.35626 R4 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R5 2.93270 0.00133 0.00000 0.01205 0.01198 2.94467 R6 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R7 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R8 2.85711 0.00125 0.00000 0.00508 0.00513 2.86224 R9 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R10 2.08328 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R11 2.62415 0.00576 0.00000 -0.00475 -0.00488 2.61927 R12 4.22774 0.00083 0.00000 0.12835 0.12849 4.35623 R13 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R14 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R15 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R16 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R17 2.07270 -0.00059 0.00000 0.00196 0.00181 2.07451 R18 2.07565 -0.00056 0.00000 0.00031 0.00031 2.07596 R19 2.70706 -0.00402 0.00000 -0.01497 -0.01508 2.69198 R20 2.70706 -0.00402 0.00000 -0.01496 -0.01507 2.69199 R21 2.63023 0.00241 0.00000 -0.00818 -0.00776 2.62247 R22 2.64272 -0.00221 0.00000 -0.01146 -0.01146 2.63126 R23 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R24 2.64270 -0.00220 0.00000 -0.01145 -0.01145 2.63125 R25 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R26 4.34905 0.00153 0.00000 0.07390 0.07390 4.42294 R27 4.34839 0.00153 0.00000 0.07409 0.07409 4.42248 A1 2.09878 -0.00030 0.00000 0.00095 0.00118 2.09996 A2 1.66302 -0.00130 0.00000 -0.02533 -0.02529 1.63773 A3 2.01367 0.00020 0.00000 0.00484 0.00494 2.01861 A4 1.70021 0.00291 0.00000 0.02252 0.02239 1.72260 A5 2.09358 -0.00069 0.00000 -0.01170 -0.01212 2.08145 A6 1.71635 0.00019 0.00000 0.01640 0.01662 1.73298 A7 1.96754 -0.00039 0.00000 -0.00012 -0.00031 1.96724 A8 1.92196 -0.00001 0.00000 -0.00742 -0.00717 1.91479 A9 1.87862 0.00009 0.00000 -0.00031 -0.00035 1.87827 A10 1.93722 0.00030 0.00000 0.01025 0.01012 1.94734 A11 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A12 1.84414 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A13 1.96757 -0.00039 0.00000 -0.00013 -0.00031 1.96726 A14 1.93723 0.00030 0.00000 0.01024 0.01010 1.94733 A15 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A16 1.92197 -0.00001 0.00000 -0.00740 -0.00715 1.91482 A17 1.87863 0.00009 0.00000 -0.00034 -0.00038 1.87825 A18 1.84410 -0.00013 0.00000 -0.00038 -0.00044 1.84367 A19 2.09875 -0.00030 0.00000 0.00095 0.00119 2.09994 A20 1.66310 -0.00129 0.00000 -0.02532 -0.02529 1.63782 A21 2.01369 0.00020 0.00000 0.00481 0.00491 2.01860 A22 1.70004 0.00292 0.00000 0.02263 0.02250 1.72254 A23 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08147 A24 1.71648 0.00018 0.00000 0.01631 0.01653 1.73301 A25 2.06414 -0.00015 0.00000 0.00346 0.00333 2.06747 A26 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A27 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A28 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06748 A29 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A30 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A31 1.96627 -0.00221 0.00000 -0.04330 -0.04327 1.92300 A32 1.90544 -0.00010 0.00000 0.01091 0.01096 1.91640 A33 1.90551 -0.00011 0.00000 0.01085 0.01090 1.91641 A34 1.90587 0.00047 0.00000 0.01019 0.01011 1.91598 A35 1.90586 0.00048 0.00000 0.01020 0.01012 1.91597 A36 1.87257 0.00166 0.00000 0.00328 0.00294 1.87552 A37 1.87214 -0.00032 0.00000 -0.00643 -0.00642 1.86572 A38 1.81116 0.00233 0.00000 0.03134 0.03126 1.84242 A39 1.53724 0.00144 0.00000 0.00830 0.00780 1.54504 A40 1.90427 -0.00096 0.00000 -0.00063 -0.00087 1.90340 A41 2.26377 -0.00235 0.00000 -0.03652 -0.03634 2.22743 A42 1.97477 0.00161 0.00000 0.02144 0.02095 1.99572 A43 1.87239 -0.00034 0.00000 -0.00663 -0.00661 1.86579 A44 1.81107 0.00234 0.00000 0.03133 0.03125 1.84233 A45 1.53717 0.00145 0.00000 0.00837 0.00787 1.54504 A46 1.90429 -0.00096 0.00000 -0.00063 -0.00087 1.90342 A47 2.26376 -0.00235 0.00000 -0.03652 -0.03634 2.22742 A48 1.97469 0.00161 0.00000 0.02152 0.02104 1.99572 A49 1.81116 -0.00014 0.00000 -0.00270 -0.00269 1.80847 A50 1.81156 -0.00015 0.00000 -0.00288 -0.00287 1.80869 A51 1.06681 -0.00019 0.00000 -0.00787 -0.00795 1.05886 A52 1.86998 0.00008 0.00000 -0.00302 -0.00317 1.86681 A53 1.87000 0.00008 0.00000 -0.00302 -0.00317 1.86683 A54 2.15125 0.00000 0.00000 0.00515 0.00498 2.15622 A55 2.15143 0.00000 0.00000 0.00510 0.00493 2.15636 D1 -0.57576 -0.00147 0.00000 0.00839 0.00827 -0.56749 D2 -2.74964 -0.00157 0.00000 0.00070 0.00071 -2.74893 D3 1.53134 -0.00146 0.00000 0.00519 0.00515 1.53648 D4 1.20046 0.00110 0.00000 0.01953 0.01931 1.21977 D5 -0.97342 0.00100 0.00000 0.01184 0.01176 -0.96166 D6 -2.97563 0.00110 0.00000 0.01634 0.01619 -2.95944 D7 2.97781 0.00069 0.00000 0.02612 0.02611 3.00392 D8 0.80392 0.00059 0.00000 0.01844 0.01856 0.82249 D9 -1.19828 0.00070 0.00000 0.02293 0.02299 -1.17529 D10 0.60679 0.00163 0.00000 -0.00767 -0.00755 0.59924 D11 -2.74000 0.00045 0.00000 -0.04465 -0.04463 -2.78463 D12 -1.14847 0.00144 0.00000 0.00815 0.00826 -1.14020 D13 1.78793 0.00026 0.00000 -0.02883 -0.02882 1.75912 D14 -2.96556 -0.00042 0.00000 -0.02217 -0.02189 -2.98745 D15 -0.02916 -0.00160 0.00000 -0.05915 -0.05897 -0.08813 D16 -1.12077 -0.00101 0.00000 -0.01159 -0.01136 -1.13213 D17 0.89351 -0.00115 0.00000 -0.00057 -0.00055 0.89296 D18 2.87224 0.00103 0.00000 0.02582 0.02597 2.89821 D19 0.99951 -0.00104 0.00000 -0.01168 -0.01154 0.98797 D20 3.01379 -0.00118 0.00000 -0.00066 -0.00074 3.01306 D21 -1.29066 0.00100 0.00000 0.02573 0.02578 -1.26488 D22 3.12650 -0.00097 0.00000 -0.01413 -0.01380 3.11270 D23 -1.14240 -0.00111 0.00000 -0.00310 -0.00299 -1.14539 D24 0.83633 0.00107 0.00000 0.02329 0.02352 0.85986 D25 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 D26 -2.16564 0.00007 0.00000 0.00203 0.00194 -2.16370 D27 2.08939 -0.00004 0.00000 -0.00207 -0.00211 2.08727 D28 2.16540 -0.00007 0.00000 -0.00198 -0.00189 2.16351 D29 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D30 -2.02829 -0.00011 0.00000 -0.00408 -0.00403 -2.03233 D31 -2.08959 0.00003 0.00000 0.00209 0.00214 -2.08745 D32 2.02806 0.00011 0.00000 0.00409 0.00405 2.03211 D33 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D34 1.74746 0.00017 0.00000 0.02724 0.02728 1.77474 D35 -0.44377 0.00046 0.00000 0.02541 0.02564 -0.41813 D36 -2.51174 0.00020 0.00000 0.02302 0.02313 -2.48861 D37 0.57590 0.00147 0.00000 -0.00842 -0.00830 0.56761 D38 -1.20015 -0.00110 0.00000 -0.01969 -0.01948 -1.21962 D39 -2.97768 -0.00069 0.00000 -0.02619 -0.02618 -3.00385 D40 2.74983 0.00157 0.00000 -0.00074 -0.00076 2.74907 D41 0.97378 -0.00100 0.00000 -0.01202 -0.01194 0.96184 D42 -0.80375 -0.00059 0.00000 -0.01851 -0.01864 -0.82239 D43 -1.53119 0.00147 0.00000 -0.00521 -0.00517 -1.53635 D44 2.97595 -0.00111 0.00000 -0.01649 -0.01635 2.95960 D45 1.19842 -0.00070 0.00000 -0.02299 -0.02305 1.17537 D46 0.44413 -0.00046 0.00000 -0.02549 -0.02572 0.41841 D47 -1.74715 -0.00017 0.00000 -0.02732 -0.02736 -1.77450 D48 2.51206 -0.00020 0.00000 -0.02308 -0.02319 2.48887 D49 -0.60678 -0.00163 0.00000 0.00764 0.00752 -0.59926 D50 2.73997 -0.00045 0.00000 0.04465 0.04463 2.78459 D51 1.14846 -0.00143 0.00000 -0.00810 -0.00822 1.14024 D52 -1.78799 -0.00025 0.00000 0.02891 0.02889 -1.75910 D53 2.96559 0.00042 0.00000 0.02218 0.02190 2.98749 D54 0.02914 0.00160 0.00000 0.05919 0.05901 0.08816 D55 1.12034 0.00101 0.00000 0.01174 0.01150 1.13184 D56 -0.89404 0.00115 0.00000 0.00079 0.00078 -0.89326 D57 -2.87266 -0.00103 0.00000 -0.02570 -0.02584 -2.89850 D58 -0.99989 0.00104 0.00000 0.01180 0.01166 -0.98823 D59 -3.01427 0.00119 0.00000 0.00085 0.00093 -3.01333 D60 1.29030 -0.00100 0.00000 -0.02564 -0.02569 1.26461 D61 -3.12688 0.00097 0.00000 0.01423 0.01390 -3.11297 D62 1.14193 0.00112 0.00000 0.00329 0.00318 1.14511 D63 -0.83669 -0.00107 0.00000 -0.02320 -0.02344 -0.86013 D64 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D65 -2.93782 0.00118 0.00000 0.03714 0.03730 -2.90052 D66 2.93778 -0.00118 0.00000 -0.03711 -0.03727 2.90051 D67 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -2.59042 -0.00012 0.00000 -0.00459 -0.00462 -2.59504 D69 2.59075 0.00012 0.00000 0.00445 0.00448 2.59523 D70 1.57227 0.00082 0.00000 0.00354 0.00352 1.57579 D71 0.47026 0.00106 0.00000 0.01257 0.01262 0.48287 D72 -0.46989 -0.00106 0.00000 -0.01275 -0.01279 -0.48268 D73 -1.57190 -0.00082 0.00000 -0.00371 -0.00368 -1.57559 D74 -1.98465 0.00028 0.00000 0.02227 0.02229 -1.96235 D75 2.14182 0.00278 0.00000 0.06236 0.06242 2.20425 D76 0.07827 0.00102 0.00000 0.04289 0.04306 0.12133 D77 1.98475 -0.00027 0.00000 -0.02234 -0.02236 1.96239 D78 -2.14168 -0.00278 0.00000 -0.06246 -0.06252 -2.20421 D79 -0.07812 -0.00102 0.00000 -0.04300 -0.04317 -0.12128 D80 0.00021 0.00000 0.00000 -0.00007 -0.00007 0.00014 D81 1.95166 0.00209 0.00000 0.03266 0.03248 1.98413 D82 -1.78476 -0.00053 0.00000 0.01258 0.01254 -1.77222 D83 -1.95119 -0.00209 0.00000 -0.03290 -0.03273 -1.98392 D84 0.00025 0.00000 0.00000 -0.00018 -0.00018 0.00007 D85 2.54702 -0.00262 0.00000 -0.02025 -0.02011 2.52690 D86 1.78505 0.00053 0.00000 -0.01263 -0.01259 1.77245 D87 -2.54669 0.00262 0.00000 0.02010 0.01995 -2.52674 D88 0.00007 0.00000 0.00000 0.00002 0.00002 0.00009 D89 -1.94257 0.00021 0.00000 0.01918 0.01911 -1.92346 D90 0.04883 0.00057 0.00000 0.02691 0.02693 0.07575 D91 2.70256 -0.00289 0.00000 -0.00995 -0.01047 2.69209 D92 1.94243 -0.00021 0.00000 -0.01913 -0.01905 1.92338 D93 -0.04922 -0.00057 0.00000 -0.02663 -0.02665 -0.07587 D94 -2.70283 0.00289 0.00000 0.01010 0.01061 -2.69222 D95 -1.23217 -0.00047 0.00000 -0.02821 -0.02821 -1.26038 D96 0.48432 -0.00060 0.00000 -0.03144 -0.03142 0.45290 D97 1.23134 0.00048 0.00000 0.02853 0.02854 1.25988 D98 -0.48449 0.00060 0.00000 0.03147 0.03146 -0.45303 Item Value Threshold Converged? Maximum Force 0.005756 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117846 0.001800 NO RMS Displacement 0.027479 0.001200 NO Predicted change in Energy=-1.622617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170003 1.364046 0.114950 2 6 0 0.721131 0.779285 1.438078 3 6 0 0.721190 -0.778970 1.438212 4 6 0 1.170001 -1.363953 0.115158 5 6 0 2.111603 -0.703544 -0.658408 6 6 0 2.111606 0.703510 -0.658509 7 1 0 2.677126 -1.244340 -1.414735 8 1 0 2.677128 1.244191 -1.414918 9 6 0 -2.415172 -0.000186 0.342106 10 6 0 -0.731460 0.693857 -1.002813 11 6 0 -0.731354 -0.693895 -1.002826 12 1 0 -2.262932 -0.000234 1.429284 13 1 0 -3.488882 -0.000235 0.109803 14 8 0 -1.797810 -1.148633 -0.231685 15 8 0 -1.797939 1.148389 -0.231578 16 1 0 -0.455176 1.351322 -1.809821 17 1 0 -0.454894 -1.351291 -1.809829 18 1 0 1.061508 -2.442972 0.015628 19 1 0 1.061509 2.443047 0.015225 20 1 0 -0.262011 1.182144 1.705579 21 1 0 1.410634 1.141993 2.213001 22 1 0 -0.261893 -1.181850 1.705901 23 1 0 1.410800 -1.141485 2.213130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514628 0.000000 3 C 2.558314 1.558255 0.000000 4 C 2.727999 2.558334 1.514632 0.000000 5 C 2.399921 2.920180 2.516894 1.386059 0.000000 6 C 1.386060 2.516910 2.920144 2.399914 1.407054 7 H 3.378614 4.007433 3.490210 2.150885 1.088259 8 H 2.150881 3.490222 4.007397 3.378607 2.164670 9 C 3.842682 3.412496 3.412436 3.842503 4.689076 10 C 2.305236 2.841702 3.199690 3.016620 3.186590 11 C 3.016571 3.199685 2.841793 2.305215 2.863760 12 H 3.920940 3.084211 3.084071 3.920674 4.897924 13 H 4.854534 4.482876 4.482835 4.854374 5.696511 14 O 3.904052 3.584695 3.044761 2.995758 3.957741 15 O 2.995876 3.044619 3.584540 3.903942 4.346995 16 H 2.519149 3.501396 4.058534 3.703979 3.483760 17 H 3.703798 4.058484 3.501499 2.519130 2.886565 18 H 3.809859 3.538667 2.215506 1.089017 2.140709 19 H 1.089018 2.215507 3.538658 3.809856 3.384895 20 H 2.147988 1.095637 2.210008 3.326065 3.844256 21 H 2.123447 1.098853 2.183055 3.276983 3.484588 22 H 3.326114 2.210004 1.095637 2.148009 3.384112 23 H 3.276893 2.183050 1.098853 2.123433 2.988084 6 7 8 9 10 6 C 0.000000 7 H 2.164674 0.000000 8 H 1.088259 2.488531 0.000000 9 C 4.689151 5.528645 5.528755 0.000000 10 C 2.863854 3.942683 3.477236 2.263932 0.000000 11 C 3.186489 3.477124 3.942556 2.263917 1.387751 12 H 4.898031 5.834416 5.834576 1.097785 2.956732 13 H 5.696580 6.472378 6.472485 1.098553 3.053368 14 O 4.346970 4.629667 5.210635 1.424536 2.264180 15 O 3.957869 5.210684 4.629871 1.424540 1.392401 16 H 2.886789 4.087159 3.158917 3.209197 1.076965 17 H 3.483485 3.158653 4.086814 3.209205 2.215941 18 H 3.384896 2.468376 4.272220 4.261583 3.753885 19 H 2.140702 4.272215 2.468358 4.261871 2.703850 20 H 3.384089 4.925720 4.287178 2.809460 2.791809 21 H 2.988176 4.523169 3.843989 4.409265 3.889840 22 H 3.844283 4.287202 4.925752 2.809427 3.328048 23 H 3.484458 3.843900 4.523027 4.409236 4.277856 11 12 13 14 15 11 C 0.000000 12 H 2.956697 0.000000 13 H 3.053370 1.801106 0.000000 14 O 1.392399 2.072191 2.072476 0.000000 15 O 2.264164 2.072201 2.072479 2.297022 0.000000 16 H 2.215947 3.947971 3.836018 3.246991 2.082077 17 H 1.076965 3.947937 3.836069 2.082074 3.247006 18 H 2.703863 4.360882 5.165451 3.148361 4.597328 19 H 3.753823 4.361317 5.165717 4.597481 3.148570 20 H 3.327952 2.340522 3.789093 3.397675 2.472407 21 H 4.277867 3.926065 5.452833 4.638704 4.033727 22 H 2.792078 2.340276 3.789090 2.472728 3.397540 23 H 3.889928 3.925962 5.452827 4.033901 4.638549 16 17 18 19 20 16 H 0.000000 17 H 2.702613 0.000000 18 H 4.475406 2.612190 0.000000 19 H 2.612085 4.475187 4.886019 0.000000 20 H 3.524765 4.337464 4.212969 2.489755 0.000000 21 H 4.439387 5.087222 4.219279 2.577761 1.748380 22 H 4.337582 3.525098 2.489747 4.213034 2.363994 23 H 5.087247 4.439486 2.577769 4.219201 2.907775 21 22 23 21 H 0.000000 22 H 2.907704 0.000000 23 H 2.283478 1.748375 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 1.183612 1.363992 0.082371 2 6 0 0.771119 0.779347 1.417339 3 6 0 0.771091 -0.778908 1.417578 4 6 0 1.183457 -1.364007 0.082766 5 6 0 2.103554 -0.703706 -0.716348 6 6 0 2.103636 0.703348 -0.716546 7 1 0 2.648115 -1.244587 -1.487846 8 1 0 2.648257 1.243944 -1.488200 9 6 0 -2.394074 -0.000010 0.407745 10 6 0 -0.747795 0.693842 -0.982840 11 6 0 -0.747770 -0.693910 -0.982760 12 1 0 -2.212110 0.000007 1.490344 13 1 0 -3.473745 -0.000010 0.204941 14 8 0 -1.792729 -1.148532 -0.182663 15 8 0 -1.792722 1.148490 -0.182711 16 1 0 -0.493684 1.351236 -1.797158 17 1 0 -0.493559 -1.351377 -1.796988 18 1 0 1.072215 -2.443026 -0.013680 19 1 0 1.072490 2.442993 -0.014420 20 1 0 -0.204303 1.182283 1.711643 21 1 0 1.481613 1.142066 2.173058 22 1 0 -0.204313 -1.181711 1.712124 23 1 0 1.481649 -1.141412 2.173340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097532 1.0247934 0.9593831 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1169430834 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\exo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000008 -0.005308 0.000009 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546976 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000992110 0.000059842 -0.000511413 2 6 0.000470800 -0.000035498 0.000447278 3 6 0.000470481 0.000035707 0.000448028 4 6 -0.000990676 -0.000056379 -0.000511972 5 6 0.001319925 0.000251856 -0.000001026 6 6 0.001318700 -0.000250923 -0.000004279 7 1 0.000001994 0.000009038 -0.000053467 8 1 0.000002108 -0.000008890 -0.000053080 9 6 -0.000132540 0.000000180 -0.000640277 10 6 0.000534989 0.001376547 0.001107988 11 6 0.000534096 -0.001384285 0.001105895 12 1 -0.000256011 0.000001565 0.000344436 13 1 -0.000049504 -0.000000156 0.000215072 14 8 -0.001349948 0.000042300 -0.000355482 15 8 -0.001350371 -0.000040135 -0.000356500 16 1 -0.000289687 -0.000356534 -0.000552177 17 1 -0.000291761 0.000356958 -0.000552799 18 1 0.000295953 -0.000081683 0.000327605 19 1 0.000297186 0.000082027 0.000329494 20 1 0.000233311 0.000222592 -0.000407547 21 1 -0.000004662 -0.000012782 0.000041706 22 1 0.000232883 -0.000223707 -0.000409501 23 1 -0.000005157 0.000012360 0.000042018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384285 RMS 0.000542905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012293 RMS 0.000248755 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00735 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02289 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04726 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11191 Eigenvalues --- 0.11771 0.12155 0.12715 0.15482 0.16225 Eigenvalues --- 0.16912 0.18886 0.23043 0.23907 0.25521 Eigenvalues --- 0.26043 0.27575 0.28249 0.29812 0.30385 Eigenvalues --- 0.30983 0.32068 0.33288 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40704 0.40978 0.43200 Eigenvectors required to have negative eigenvalues: R12 R3 D87 D85 D91 1 -0.55810 -0.55806 0.17999 -0.17995 -0.14546 D94 R21 D86 D82 D49 1 0.14542 0.13254 0.11205 -0.11202 -0.10536 RFO step: Lambda0=3.137868896D-06 Lambda=-2.23250110D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00852521 RMS(Int)= 0.00007451 Iteration 2 RMS(Cart)= 0.00006651 RMS(Int)= 0.00004224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R2 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R3 4.35626 0.00064 0.00000 0.02340 0.02342 4.37969 R4 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R5 2.94467 -0.00003 0.00000 0.00035 0.00032 2.94499 R6 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R7 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R8 2.86224 0.00009 0.00000 0.00074 0.00071 2.86295 R9 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R10 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R11 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R12 4.35623 0.00064 0.00000 0.02339 0.02342 4.37964 R13 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R14 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R15 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R16 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R17 2.07451 0.00027 0.00000 0.00174 0.00177 2.07628 R18 2.07596 0.00000 0.00000 -0.00087 -0.00087 2.07510 R19 2.69198 -0.00013 0.00000 0.00079 0.00076 2.69274 R20 2.69199 -0.00013 0.00000 0.00079 0.00075 2.69274 R21 2.62247 0.00089 0.00000 0.00196 0.00205 2.62452 R22 2.63126 0.00053 0.00000 0.00104 0.00110 2.63236 R23 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R24 2.63125 0.00053 0.00000 0.00103 0.00110 2.63235 R25 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R26 4.42294 0.00052 0.00000 0.00069 0.00067 4.42362 R27 4.42248 0.00052 0.00000 0.00107 0.00105 4.42353 A1 2.09996 -0.00011 0.00000 -0.00061 -0.00062 2.09935 A2 1.63773 -0.00025 0.00000 -0.00359 -0.00360 1.63413 A3 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A4 1.72260 0.00058 0.00000 0.00435 0.00437 1.72697 A5 2.08145 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A6 1.73298 0.00002 0.00000 0.00631 0.00631 1.73929 A7 1.96724 0.00007 0.00000 0.00050 0.00051 1.96775 A8 1.91479 0.00000 0.00000 -0.00490 -0.00493 1.90987 A9 1.87827 -0.00003 0.00000 0.00157 0.00159 1.87986 A10 1.94734 -0.00006 0.00000 0.00251 0.00251 1.94985 A11 1.90709 0.00000 0.00000 0.00005 0.00003 1.90713 A12 1.84367 0.00003 0.00000 0.00027 0.00029 1.84396 A13 1.96726 0.00007 0.00000 0.00049 0.00049 1.96775 A14 1.94733 -0.00006 0.00000 0.00251 0.00252 1.94985 A15 1.90709 0.00000 0.00000 0.00005 0.00004 1.90713 A16 1.91482 0.00000 0.00000 -0.00492 -0.00495 1.90987 A17 1.87825 -0.00003 0.00000 0.00159 0.00161 1.87986 A18 1.84367 0.00003 0.00000 0.00029 0.00030 1.84396 A19 2.09994 -0.00011 0.00000 -0.00060 -0.00060 2.09934 A20 1.63782 -0.00025 0.00000 -0.00364 -0.00365 1.63417 A21 2.01860 0.00000 0.00000 -0.00182 -0.00181 2.01679 A22 1.72254 0.00058 0.00000 0.00441 0.00442 1.72696 A23 2.08147 -0.00005 0.00000 -0.00067 -0.00071 2.08076 A24 1.73301 0.00002 0.00000 0.00629 0.00628 1.73929 A25 2.06747 -0.00010 0.00000 0.00026 0.00026 2.06773 A26 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A27 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A28 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A29 2.09916 0.00008 0.00000 0.00009 0.00010 2.09925 A30 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A31 1.92300 0.00018 0.00000 -0.00302 -0.00309 1.91991 A32 1.91640 -0.00023 0.00000 0.00257 0.00268 1.91908 A33 1.91641 -0.00023 0.00000 0.00257 0.00268 1.91908 A34 1.91598 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A35 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A36 1.87552 0.00038 0.00000 -0.00164 -0.00186 1.87365 A37 1.86572 -0.00010 0.00000 -0.00142 -0.00142 1.86429 A38 1.84242 0.00054 0.00000 0.01937 0.01940 1.86183 A39 1.54504 0.00016 0.00000 0.00000 -0.00004 1.54500 A40 1.90340 -0.00017 0.00000 -0.00079 -0.00090 1.90250 A41 2.22743 -0.00024 0.00000 -0.00795 -0.00795 2.21948 A42 1.99572 0.00010 0.00000 -0.00077 -0.00083 1.99489 A43 1.86579 -0.00011 0.00000 -0.00147 -0.00147 1.86431 A44 1.84233 0.00054 0.00000 0.01943 0.01946 1.86179 A45 1.54504 0.00016 0.00000 0.00001 -0.00002 1.54502 A46 1.90342 -0.00017 0.00000 -0.00081 -0.00092 1.90250 A47 2.22742 -0.00024 0.00000 -0.00794 -0.00794 2.21947 A48 1.99572 0.00010 0.00000 -0.00077 -0.00083 1.99489 A49 1.80847 0.00013 0.00000 0.01407 0.01403 1.82250 A50 1.80869 0.00013 0.00000 0.01391 0.01387 1.82256 A51 1.05886 -0.00018 0.00000 0.00235 0.00234 1.06120 A52 1.86681 -0.00004 0.00000 -0.00113 -0.00135 1.86547 A53 1.86683 -0.00004 0.00000 -0.00115 -0.00136 1.86547 A54 2.15622 0.00021 0.00000 -0.00139 -0.00142 2.15480 A55 2.15636 0.00021 0.00000 -0.00151 -0.00154 2.15482 D1 -0.56749 -0.00029 0.00000 0.00035 0.00035 -0.56714 D2 -2.74893 -0.00025 0.00000 0.00044 0.00044 -2.74848 D3 1.53648 -0.00027 0.00000 0.00178 0.00178 1.53826 D4 1.21977 0.00022 0.00000 0.00314 0.00315 1.22292 D5 -0.96166 0.00025 0.00000 0.00323 0.00324 -0.95842 D6 -2.95944 0.00023 0.00000 0.00457 0.00458 -2.95486 D7 3.00392 0.00011 0.00000 0.00809 0.00809 3.01202 D8 0.82249 0.00014 0.00000 0.00818 0.00819 0.83068 D9 -1.17529 0.00012 0.00000 0.00952 0.00952 -1.16577 D10 0.59924 0.00025 0.00000 -0.00044 -0.00045 0.59879 D11 -2.78463 0.00015 0.00000 -0.00184 -0.00185 -2.78648 D12 -1.14020 0.00022 0.00000 0.00128 0.00128 -1.13892 D13 1.75912 0.00012 0.00000 -0.00013 -0.00012 1.75900 D14 -2.98745 -0.00015 0.00000 -0.00875 -0.00874 -2.99619 D15 -0.08813 -0.00025 0.00000 -0.01015 -0.01015 -0.09828 D16 -1.13213 -0.00004 0.00000 -0.00101 -0.00100 -1.13313 D17 0.89296 -0.00003 0.00000 0.00663 0.00662 0.89958 D18 2.89821 0.00017 0.00000 0.00778 0.00779 2.90600 D19 0.98797 -0.00011 0.00000 -0.00168 -0.00168 0.98628 D20 3.01306 -0.00010 0.00000 0.00595 0.00594 3.01899 D21 -1.26488 0.00010 0.00000 0.00711 0.00711 -1.25777 D22 3.11270 0.00001 0.00000 0.00065 0.00067 3.11337 D23 -1.14539 0.00002 0.00000 0.00828 0.00829 -1.13710 D24 0.85986 0.00022 0.00000 0.00943 0.00946 0.86932 D25 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D26 -2.16370 0.00000 0.00000 0.00425 0.00427 -2.15943 D27 2.08727 0.00000 0.00000 0.00239 0.00240 2.08968 D28 2.16351 0.00000 0.00000 -0.00413 -0.00416 2.15934 D29 -0.00012 0.00000 0.00000 0.00007 0.00007 -0.00004 D30 -2.03233 0.00000 0.00000 -0.00178 -0.00179 -2.03412 D31 -2.08745 0.00000 0.00000 -0.00230 -0.00231 -2.08976 D32 2.03211 0.00000 0.00000 0.00191 0.00192 2.03403 D33 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D34 1.77474 0.00015 0.00000 0.00470 0.00467 1.77941 D35 -0.41813 0.00011 0.00000 0.00588 0.00586 -0.41227 D36 -2.48861 0.00013 0.00000 0.00431 0.00430 -2.48431 D37 0.56761 0.00029 0.00000 -0.00040 -0.00040 0.56720 D38 -1.21962 -0.00022 0.00000 -0.00323 -0.00324 -1.22287 D39 -3.00385 -0.00011 0.00000 -0.00814 -0.00814 -3.01199 D40 2.74907 0.00025 0.00000 -0.00051 -0.00052 2.74855 D41 0.96184 -0.00025 0.00000 -0.00335 -0.00336 0.95848 D42 -0.82239 -0.00014 0.00000 -0.00825 -0.00825 -0.83065 D43 -1.53635 0.00027 0.00000 -0.00184 -0.00184 -1.53819 D44 2.95960 -0.00023 0.00000 -0.00467 -0.00468 2.95492 D45 1.17537 -0.00012 0.00000 -0.00958 -0.00957 1.16580 D46 0.41841 -0.00011 0.00000 -0.00607 -0.00605 0.41236 D47 -1.77450 -0.00015 0.00000 -0.00486 -0.00483 -1.77933 D48 2.48887 -0.00013 0.00000 -0.00449 -0.00447 2.48440 D49 -0.59926 -0.00025 0.00000 0.00045 0.00045 -0.59881 D50 2.78459 -0.00015 0.00000 0.00186 0.00187 2.78646 D51 1.14024 -0.00022 0.00000 -0.00129 -0.00129 1.13894 D52 -1.75910 -0.00012 0.00000 0.00012 0.00012 -1.75898 D53 2.98749 0.00015 0.00000 0.00873 0.00873 2.99622 D54 0.08816 0.00025 0.00000 0.01014 0.01014 0.09830 D55 1.13184 0.00004 0.00000 0.00121 0.00120 1.13305 D56 -0.89326 0.00003 0.00000 -0.00640 -0.00640 -0.89966 D57 -2.89850 -0.00017 0.00000 -0.00757 -0.00758 -2.90608 D58 -0.98823 0.00011 0.00000 0.00187 0.00187 -0.98636 D59 -3.01333 0.00010 0.00000 -0.00575 -0.00573 -3.01907 D60 1.26461 -0.00010 0.00000 -0.00691 -0.00692 1.25770 D61 -3.11297 -0.00001 0.00000 -0.00045 -0.00047 -3.11345 D62 1.14511 -0.00002 0.00000 -0.00807 -0.00807 1.13704 D63 -0.86013 -0.00022 0.00000 -0.00923 -0.00926 -0.86939 D64 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D65 -2.90052 0.00009 0.00000 0.00130 0.00130 -2.89922 D66 2.90051 -0.00009 0.00000 -0.00129 -0.00130 2.89922 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -2.59504 -0.00007 0.00000 0.00320 0.00327 -2.59177 D69 2.59523 0.00007 0.00000 -0.00337 -0.00343 2.59180 D70 1.57579 0.00002 0.00000 0.00375 0.00374 1.57953 D71 0.48287 0.00017 0.00000 -0.00282 -0.00296 0.47992 D72 -0.48268 -0.00017 0.00000 0.00266 0.00280 -0.47988 D73 -1.57559 -0.00002 0.00000 -0.00391 -0.00390 -1.57949 D74 -1.96235 0.00043 0.00000 0.03431 0.03427 -1.92808 D75 2.20425 0.00038 0.00000 0.03655 0.03650 2.24075 D76 0.12133 0.00025 0.00000 0.03789 0.03791 0.15923 D77 1.96239 -0.00043 0.00000 -0.03435 -0.03431 1.92808 D78 -2.20421 -0.00038 0.00000 -0.03659 -0.03654 -2.24074 D79 -0.12128 -0.00025 0.00000 -0.03792 -0.03795 -0.15923 D80 0.00014 0.00000 0.00000 -0.00010 -0.00010 0.00004 D81 1.98413 0.00049 0.00000 0.02136 0.02137 2.00550 D82 -1.77222 -0.00001 0.00000 0.00484 0.00485 -1.76737 D83 -1.98392 -0.00049 0.00000 -0.02152 -0.02153 -2.00545 D84 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00001 D85 2.52690 -0.00050 0.00000 -0.01658 -0.01658 2.51032 D86 1.77245 0.00001 0.00000 -0.00503 -0.00504 1.76741 D87 -2.52674 0.00050 0.00000 0.01643 0.01643 -2.51031 D88 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D89 -1.92346 0.00006 0.00000 0.01592 0.01587 -1.90759 D90 0.07575 0.00013 0.00000 0.02373 0.02374 0.09950 D91 2.69209 -0.00041 0.00000 0.00684 0.00681 2.69890 D92 1.92338 -0.00006 0.00000 -0.01585 -0.01580 1.90758 D93 -0.07587 -0.00013 0.00000 -0.02363 -0.02364 -0.09951 D94 -2.69222 0.00041 0.00000 -0.00672 -0.00669 -2.69891 D95 -1.26038 -0.00019 0.00000 -0.01565 -0.01566 -1.27604 D96 0.45290 -0.00013 0.00000 -0.00664 -0.00662 0.44628 D97 1.25988 0.00019 0.00000 0.01602 0.01603 1.27591 D98 -0.45303 0.00014 0.00000 0.00674 0.00671 -0.44632 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043158 0.001800 NO RMS Displacement 0.008512 0.001200 NO Predicted change in Energy=-1.118743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176639 1.364981 0.116440 2 6 0 0.726407 0.779336 1.439144 3 6 0 0.726475 -0.779087 1.439249 4 6 0 1.176707 -1.364878 0.116607 5 6 0 2.119084 -0.703999 -0.656051 6 6 0 2.119049 0.704050 -0.656135 7 1 0 2.684616 -1.244192 -1.412880 8 1 0 2.684554 1.244178 -1.413030 9 6 0 -2.426985 -0.000112 0.339042 10 6 0 -0.739934 0.694340 -1.000878 11 6 0 -0.739863 -0.694494 -1.000821 12 1 0 -2.256897 -0.000065 1.424517 13 1 0 -3.504548 -0.000175 0.127686 14 8 0 -1.820648 -1.148150 -0.248165 15 8 0 -1.820763 1.147945 -0.248250 16 1 0 -0.460788 1.345141 -1.812698 17 1 0 -0.460648 -1.345328 -1.812591 18 1 0 1.074771 -2.445051 0.022211 19 1 0 1.074639 2.445136 0.021896 20 1 0 -0.257026 1.184695 1.701226 21 1 0 1.413325 1.142091 2.216430 22 1 0 -0.256911 -1.184495 1.701430 23 1 0 1.413462 -1.141675 2.216553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515004 0.000000 3 C 2.559199 1.558423 0.000000 4 C 2.729859 2.559205 1.515006 0.000000 5 C 2.401171 2.920561 2.516999 1.386303 0.000000 6 C 1.386303 2.517005 2.920546 2.401166 1.408049 7 H 3.379437 4.007904 3.490742 2.151205 1.088313 8 H 2.151203 3.490747 4.007888 3.379432 2.165218 9 C 3.859940 3.429525 3.429514 3.859878 4.706634 10 C 2.317630 2.847997 3.205552 3.026989 3.201287 11 C 3.026993 3.205550 2.848025 2.317606 2.879675 12 H 3.919642 3.083469 3.083440 3.919564 4.896274 13 H 4.876196 4.497614 4.497606 4.876134 5.721437 14 O 3.928422 3.612438 3.077566 3.027238 3.985615 15 O 3.027297 3.077539 3.612413 3.928387 4.372459 16 H 2.530442 3.507712 4.061662 3.707804 3.491783 17 H 3.707782 4.061659 3.507756 2.530438 2.898949 18 H 3.812559 3.539171 2.214666 1.089071 2.140535 19 H 1.089071 2.214666 3.539170 3.812557 3.386374 20 H 2.144632 1.095510 2.211864 3.326699 3.843152 21 H 2.125008 1.098918 2.183277 3.278740 3.486731 22 H 3.326724 2.211863 1.095510 2.144636 3.381412 23 H 3.278702 2.183276 1.098918 2.125005 2.990203 6 7 8 9 10 6 C 0.000000 7 H 2.165219 0.000000 8 H 1.088313 2.488370 0.000000 9 C 4.706659 5.544856 5.544893 0.000000 10 C 2.879709 3.956664 3.492750 2.263579 0.000000 11 C 3.201266 3.492708 3.956639 2.263577 1.388834 12 H 4.896304 5.832429 5.832474 1.098721 2.943794 13 H 5.721463 6.498205 6.498246 1.098095 3.065795 14 O 4.372447 4.654373 5.232303 1.424938 2.264794 15 O 3.985666 5.232315 4.654445 1.424938 1.392982 16 H 2.898999 4.093662 3.172240 3.210236 1.077272 17 H 3.491729 3.172173 4.093591 3.210235 2.212945 18 H 3.386370 2.468430 4.273374 4.282570 3.767711 19 H 2.140536 4.273376 2.468427 4.282661 2.721034 20 H 3.381405 4.924470 4.284276 2.822771 2.788372 21 H 2.990243 4.525751 3.847002 4.424612 3.897189 22 H 3.843162 4.284282 4.924482 2.822780 3.326530 23 H 3.486673 3.846963 4.525687 4.424618 4.284849 11 12 13 14 15 11 C 0.000000 12 H 2.943789 0.000000 13 H 3.065794 1.799556 0.000000 14 O 1.392980 2.075158 2.072349 0.000000 15 O 2.264794 2.075160 2.072350 2.296095 0.000000 16 H 2.212947 3.938927 3.852199 3.242450 2.082286 17 H 1.077272 3.938923 3.852199 2.082284 3.242450 18 H 2.721018 4.363993 5.192177 3.184102 4.622433 19 H 3.767710 4.364114 5.192272 4.622480 3.184186 20 H 3.326491 2.340878 3.798203 3.418656 2.499416 21 H 4.284853 3.924561 5.463799 4.666692 4.066203 22 H 2.788459 2.340833 3.798214 2.499503 3.418649 23 H 3.897213 3.924555 5.463809 4.066244 4.666671 16 17 18 19 20 16 H 0.000000 17 H 2.690469 0.000000 18 H 4.482230 2.633135 0.000000 19 H 2.633108 4.482194 4.890187 0.000000 20 H 3.523482 4.334672 4.215190 2.486402 0.000000 21 H 4.448303 5.092351 4.218626 2.574610 1.748520 22 H 4.334711 3.523595 2.486394 4.215220 2.369189 23 H 5.092340 4.448344 2.574614 4.218594 2.909998 21 22 23 21 H 0.000000 22 H 2.909968 0.000000 23 H 2.283766 1.748522 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 1.194065 1.364930 0.079422 2 6 0 0.787440 0.779279 1.416174 3 6 0 0.787437 -0.779144 1.416248 4 6 0 1.194008 -1.364929 0.079536 5 6 0 2.110561 -0.704080 -0.723610 6 6 0 2.110590 0.703969 -0.723666 7 1 0 2.650933 -1.244284 -1.498595 8 1 0 2.650985 1.244086 -1.498696 9 6 0 -2.400382 0.000002 0.420101 10 6 0 -0.758164 0.694401 -0.974431 11 6 0 -0.758157 -0.694433 -0.974402 12 1 0 -2.194775 0.000019 1.499413 13 1 0 -3.484298 -0.000006 0.244210 14 8 0 -1.813691 -1.148053 -0.186702 15 8 0 -1.813699 1.148042 -0.186741 16 1 0 -0.505771 1.345205 -1.794959 17 1 0 -0.505756 -1.345264 -1.794906 18 1 0 1.088978 -2.445096 -0.011485 19 1 0 1.089070 2.445091 -0.011705 20 1 0 -0.186846 1.184679 1.710386 21 1 0 1.499506 1.141986 2.170513 22 1 0 -0.186837 -1.184511 1.710542 23 1 0 1.499538 -1.141780 2.170589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093669 1.0139486 0.9497355 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6379596894 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\exo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000040 -0.002105 -0.000005 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665622 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350010 -0.000046039 -0.000025520 2 6 0.000000044 -0.000013656 0.000014753 3 6 -0.000000766 0.000013744 0.000013760 4 6 0.000350756 0.000045169 -0.000025243 5 6 -0.000039218 -0.000063512 0.000006771 6 6 -0.000039858 0.000065087 0.000005767 7 1 0.000016106 -0.000007329 0.000024796 8 1 0.000016131 0.000007402 0.000024922 9 6 -0.000088845 -0.000000235 -0.000593088 10 6 -0.000281898 -0.000244230 0.000053688 11 6 -0.000280929 0.000243361 0.000054310 12 1 0.000192405 0.000000284 -0.000108372 13 1 0.000069183 0.000000192 -0.000028467 14 8 -0.000163165 0.000156173 0.000205115 15 8 -0.000161020 -0.000156411 0.000204598 16 1 0.000050873 0.000006850 0.000045935 17 1 0.000051002 -0.000006762 0.000046196 18 1 -0.000035116 0.000006145 0.000011354 19 1 -0.000034383 -0.000006019 0.000011766 20 1 -0.000009136 -0.000088635 0.000076596 21 1 0.000023528 -0.000003547 -0.000048052 22 1 -0.000008930 0.000088683 0.000076446 23 1 0.000023225 0.000003283 -0.000048032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593088 RMS 0.000131499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318962 RMS 0.000061352 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04202 0.00052 0.00117 0.00209 0.00369 Eigenvalues --- 0.00703 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04102 0.04285 0.04725 0.05028 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08225 0.08325 0.08866 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12712 0.15475 0.16217 Eigenvalues --- 0.16905 0.18873 0.22981 0.23904 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29808 0.30385 Eigenvalues --- 0.30982 0.32065 0.33282 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36144 0.38801 0.38922 Eigenvalues --- 0.40702 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R12 R3 D87 D85 D91 1 -0.56342 -0.56339 0.17298 -0.17289 -0.14699 D94 R21 D86 D82 D49 1 0.14691 0.13291 0.11397 -0.11388 -0.10521 RFO step: Lambda0=2.356289006D-06 Lambda=-7.88166342D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185541 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R2 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R3 4.37969 0.00023 0.00000 -0.00246 -0.00246 4.37722 R4 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R5 2.94499 -0.00013 0.00000 -0.00043 -0.00044 2.94456 R6 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R7 2.07665 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R8 2.86295 -0.00004 0.00000 0.00026 0.00026 2.86320 R9 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R10 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R11 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62015 R12 4.37964 0.00023 0.00000 -0.00226 -0.00226 4.37738 R13 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R14 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R15 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R16 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R17 2.07628 0.00007 0.00000 -0.00013 -0.00013 2.07615 R18 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R19 2.69274 -0.00032 0.00000 -0.00111 -0.00111 2.69163 R20 2.69274 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R21 2.62452 -0.00016 0.00000 0.00067 0.00067 2.62519 R22 2.63236 -0.00001 0.00000 -0.00017 -0.00017 2.63219 R23 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03577 R24 2.63235 -0.00001 0.00000 -0.00018 -0.00018 2.63217 R25 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R26 4.42362 0.00003 0.00000 0.01160 0.01160 4.43522 R27 4.42353 0.00003 0.00000 0.01168 0.01169 4.43522 A1 2.09935 0.00002 0.00000 -0.00034 -0.00034 2.09900 A2 1.63413 -0.00006 0.00000 0.00088 0.00088 1.63501 A3 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A4 1.72697 0.00007 0.00000 0.00047 0.00047 1.72744 A5 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08071 A6 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A7 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A8 1.90987 0.00000 0.00000 0.00061 0.00062 1.91048 A9 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A10 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94903 A11 1.90713 -0.00001 0.00000 0.00026 0.00026 1.90739 A12 1.84396 0.00003 0.00000 0.00036 0.00037 1.84433 A13 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A14 1.94985 -0.00001 0.00000 -0.00081 -0.00081 1.94903 A15 1.90713 -0.00001 0.00000 0.00026 0.00026 1.90739 A16 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A17 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A18 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A19 2.09934 0.00002 0.00000 -0.00031 -0.00031 2.09902 A20 1.63417 -0.00006 0.00000 0.00081 0.00081 1.63497 A21 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A22 1.72696 0.00007 0.00000 0.00044 0.00044 1.72740 A23 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A24 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A25 2.06773 -0.00002 0.00000 -0.00021 -0.00021 2.06752 A26 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A27 2.09016 0.00002 0.00000 0.00029 0.00029 2.09046 A28 2.06774 -0.00002 0.00000 -0.00023 -0.00023 2.06751 A29 2.09925 0.00001 0.00000 0.00009 0.00009 2.09935 A30 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A31 1.91991 0.00011 0.00000 0.00077 0.00077 1.92068 A32 1.91908 -0.00013 0.00000 -0.00109 -0.00109 1.91799 A33 1.91908 -0.00013 0.00000 -0.00109 -0.00109 1.91799 A34 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91617 A35 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91617 A36 1.87365 0.00017 0.00000 0.00066 0.00066 1.87432 A37 1.86429 -0.00001 0.00000 -0.00002 -0.00002 1.86427 A38 1.86183 0.00011 0.00000 0.00300 0.00300 1.86483 A39 1.54500 -0.00007 0.00000 -0.00030 -0.00030 1.54471 A40 1.90250 -0.00002 0.00000 -0.00027 -0.00027 1.90223 A41 2.21948 0.00003 0.00000 -0.00103 -0.00103 2.21845 A42 1.99489 -0.00001 0.00000 -0.00017 -0.00017 1.99472 A43 1.86431 -0.00002 0.00000 -0.00007 -0.00007 1.86424 A44 1.86179 0.00011 0.00000 0.00302 0.00302 1.86481 A45 1.54502 -0.00007 0.00000 -0.00036 -0.00036 1.54466 A46 1.90250 -0.00002 0.00000 -0.00025 -0.00025 1.90225 A47 2.21947 0.00003 0.00000 -0.00099 -0.00099 2.21848 A48 1.99489 -0.00001 0.00000 -0.00015 -0.00015 1.99474 A49 1.82250 0.00011 0.00000 0.00113 0.00113 1.82363 A50 1.82256 0.00011 0.00000 0.00106 0.00106 1.82362 A51 1.06120 -0.00005 0.00000 -0.00401 -0.00401 1.05720 A52 1.86547 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A53 1.86547 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A54 2.15480 0.00002 0.00000 0.00105 0.00104 2.15584 A55 2.15482 0.00002 0.00000 0.00104 0.00103 2.15585 D1 -0.56714 0.00000 0.00000 -0.00136 -0.00136 -0.56850 D2 -2.74848 0.00001 0.00000 -0.00065 -0.00064 -2.74913 D3 1.53826 -0.00002 0.00000 -0.00128 -0.00128 1.53698 D4 1.22292 0.00005 0.00000 -0.00034 -0.00034 1.22258 D5 -0.95842 0.00006 0.00000 0.00037 0.00038 -0.95804 D6 -2.95486 0.00003 0.00000 -0.00026 -0.00026 -2.95512 D7 3.01202 -0.00001 0.00000 0.00056 0.00055 3.01257 D8 0.83068 0.00001 0.00000 0.00127 0.00127 0.83194 D9 -1.16577 -0.00002 0.00000 0.00064 0.00063 -1.16513 D10 0.59879 -0.00001 0.00000 0.00138 0.00138 0.60018 D11 -2.78648 0.00000 0.00000 0.00217 0.00217 -2.78431 D12 -1.13892 0.00002 0.00000 0.00014 0.00014 -1.13878 D13 1.75900 0.00003 0.00000 0.00092 0.00092 1.75992 D14 -2.99619 0.00000 0.00000 -0.00069 -0.00069 -2.99689 D15 -0.09828 0.00001 0.00000 0.00009 0.00009 -0.09819 D16 -1.13313 -0.00002 0.00000 0.00016 0.00016 -1.13296 D17 0.89958 0.00000 0.00000 0.00131 0.00131 0.90089 D18 2.90600 -0.00002 0.00000 0.00137 0.00137 2.90738 D19 0.98628 0.00000 0.00000 0.00009 0.00009 0.98637 D20 3.01899 0.00002 0.00000 0.00123 0.00124 3.02023 D21 -1.25777 0.00000 0.00000 0.00130 0.00130 -1.25647 D22 3.11337 0.00001 0.00000 0.00032 0.00032 3.11369 D23 -1.13710 0.00003 0.00000 0.00146 0.00146 -1.13564 D24 0.86932 0.00001 0.00000 0.00153 0.00153 0.87084 D25 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D26 -2.15943 0.00001 0.00000 0.00002 0.00002 -2.15941 D27 2.08968 -0.00001 0.00000 -0.00011 -0.00011 2.08957 D28 2.15934 -0.00001 0.00000 0.00014 0.00014 2.15948 D29 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 D30 -2.03412 -0.00002 0.00000 -0.00004 -0.00004 -2.03416 D31 -2.08976 0.00001 0.00000 0.00027 0.00027 -2.08950 D32 2.03403 0.00002 0.00000 0.00021 0.00021 2.03424 D33 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00004 D34 1.77941 -0.00005 0.00000 -0.00545 -0.00545 1.77396 D35 -0.41227 -0.00004 0.00000 -0.00511 -0.00511 -0.41738 D36 -2.48431 -0.00004 0.00000 -0.00521 -0.00520 -2.48952 D37 0.56720 0.00000 0.00000 0.00123 0.00123 0.56843 D38 -1.22287 -0.00005 0.00000 0.00027 0.00027 -1.22259 D39 -3.01199 0.00001 0.00000 -0.00058 -0.00058 -3.01257 D40 2.74855 -0.00001 0.00000 0.00051 0.00051 2.74906 D41 0.95848 -0.00006 0.00000 -0.00044 -0.00044 0.95803 D42 -0.83065 -0.00001 0.00000 -0.00130 -0.00130 -0.83194 D43 -1.53819 0.00002 0.00000 0.00114 0.00114 -1.53705 D44 2.95492 -0.00003 0.00000 0.00019 0.00019 2.95511 D45 1.16580 0.00002 0.00000 -0.00067 -0.00067 1.16513 D46 0.41236 0.00004 0.00000 0.00496 0.00496 0.41732 D47 -1.77933 0.00005 0.00000 0.00531 0.00531 -1.77402 D48 2.48440 0.00004 0.00000 0.00506 0.00506 2.48945 D49 -0.59881 0.00001 0.00000 -0.00132 -0.00132 -0.60013 D50 2.78646 0.00000 0.00000 -0.00212 -0.00212 2.78434 D51 1.13894 -0.00002 0.00000 -0.00017 -0.00017 1.13877 D52 -1.75898 -0.00003 0.00000 -0.00097 -0.00097 -1.75995 D53 2.99622 0.00000 0.00000 0.00065 0.00065 2.99687 D54 0.09830 -0.00001 0.00000 -0.00016 -0.00016 0.09814 D55 1.13305 0.00002 0.00000 -0.00008 -0.00008 1.13297 D56 -0.89966 0.00000 0.00000 -0.00122 -0.00122 -0.90088 D57 -2.90608 0.00002 0.00000 -0.00128 -0.00128 -2.90736 D58 -0.98636 0.00000 0.00000 -0.00001 -0.00001 -0.98637 D59 -3.01907 -0.00002 0.00000 -0.00116 -0.00116 -3.02022 D60 1.25770 0.00000 0.00000 -0.00122 -0.00122 1.25648 D61 -3.11345 -0.00001 0.00000 -0.00024 -0.00024 -3.11368 D62 1.13704 -0.00003 0.00000 -0.00138 -0.00138 1.13565 D63 -0.86939 -0.00001 0.00000 -0.00144 -0.00144 -0.87083 D64 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D65 -2.89922 -0.00001 0.00000 -0.00077 -0.00077 -2.89999 D66 2.89922 0.00001 0.00000 0.00075 0.00075 2.89997 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -2.59177 -0.00001 0.00000 -0.00195 -0.00194 -2.59372 D69 2.59180 0.00001 0.00000 0.00190 0.00190 2.59370 D70 1.57953 0.00001 0.00000 -0.00220 -0.00220 1.57733 D71 0.47992 0.00003 0.00000 0.00165 0.00164 0.48156 D72 -0.47988 -0.00003 0.00000 -0.00169 -0.00169 -0.48157 D73 -1.57949 -0.00001 0.00000 0.00216 0.00215 -1.57734 D74 -1.92808 0.00007 0.00000 0.00093 0.00093 -1.92715 D75 2.24075 0.00002 0.00000 0.00044 0.00044 2.24119 D76 0.15923 -0.00006 0.00000 -0.00061 -0.00061 0.15863 D77 1.92808 -0.00007 0.00000 -0.00095 -0.00095 1.92713 D78 -2.24074 -0.00002 0.00000 -0.00045 -0.00045 -2.24120 D79 -0.15923 0.00006 0.00000 0.00059 0.00059 -0.15864 D80 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D81 2.00550 0.00011 0.00000 0.00333 0.00333 2.00883 D82 -1.76737 0.00010 0.00000 0.00096 0.00096 -1.76641 D83 -2.00545 -0.00011 0.00000 -0.00340 -0.00340 -2.00885 D84 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D85 2.51032 -0.00001 0.00000 -0.00240 -0.00240 2.50792 D86 1.76741 -0.00010 0.00000 -0.00092 -0.00092 1.76649 D87 -2.51031 0.00001 0.00000 0.00244 0.00244 -2.50787 D88 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 D89 -1.90759 -0.00008 0.00000 -0.00180 -0.00180 -1.90940 D90 0.09950 -0.00005 0.00000 -0.00040 -0.00040 0.09910 D91 2.69890 -0.00004 0.00000 -0.00286 -0.00286 2.69604 D92 1.90758 0.00008 0.00000 0.00181 0.00182 1.90940 D93 -0.09951 0.00005 0.00000 0.00045 0.00045 -0.09906 D94 -2.69891 0.00004 0.00000 0.00281 0.00281 -2.69609 D95 -1.27604 -0.00002 0.00000 0.00520 0.00520 -1.27084 D96 0.44628 0.00004 0.00000 0.00513 0.00513 0.45142 D97 1.27591 0.00002 0.00000 -0.00502 -0.00502 1.27089 D98 -0.44632 -0.00004 0.00000 -0.00507 -0.00507 -0.45139 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009729 0.001800 NO RMS Displacement 0.001855 0.001200 NO Predicted change in Energy=-2.762609D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176438 1.364681 0.116313 2 6 0 0.728504 0.779200 1.440033 3 6 0 0.728567 -0.778993 1.440131 4 6 0 1.176593 -1.364596 0.116501 5 6 0 2.118860 -0.703852 -0.656807 6 6 0 2.118793 0.703937 -0.656896 7 1 0 2.684539 -1.244307 -1.413322 8 1 0 2.684420 1.244350 -1.413480 9 6 0 -2.430307 -0.000074 0.336115 10 6 0 -0.740042 0.694510 -0.998742 11 6 0 -0.740006 -0.694681 -0.998672 12 1 0 -2.261647 -0.000006 1.421741 13 1 0 -3.507342 -0.000132 0.122538 14 8 0 -1.822683 -1.147938 -0.248674 15 8 0 -1.822775 1.147767 -0.248806 16 1 0 -0.460634 1.344422 -1.811200 17 1 0 -0.460506 -1.344681 -1.811026 18 1 0 1.074912 -2.444852 0.022716 19 1 0 1.074664 2.444918 0.022408 20 1 0 -0.254769 1.183734 1.704035 21 1 0 1.416880 1.142204 2.215856 22 1 0 -0.254684 -1.183575 1.704144 23 1 0 1.416940 -1.141844 2.216029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515146 0.000000 3 C 2.558988 1.558193 0.000000 4 C 2.729277 2.558981 1.515142 0.000000 5 C 2.400979 2.920491 2.517083 1.386526 0.000000 6 C 1.386531 2.517078 2.920502 2.400982 1.407789 7 H 3.379492 4.007779 3.490636 2.151448 1.088302 8 H 2.151455 3.490632 4.007789 3.379495 2.165157 9 C 3.862574 3.435693 3.435702 3.862626 4.709152 10 C 2.316327 2.848056 3.205639 3.026082 3.200883 11 C 3.026040 3.205640 2.848083 2.316409 2.879248 12 H 3.922619 3.090065 3.090071 3.922659 4.899449 13 H 4.878580 4.503947 4.503954 4.878632 5.723351 14 O 3.929529 3.615819 3.081730 3.029184 3.987423 15 O 3.029132 3.081727 3.615834 3.929584 4.373950 16 H 2.528976 3.507712 4.061310 3.706120 3.490249 17 H 3.706058 4.061281 3.507694 2.529002 2.897587 18 H 3.812035 3.538828 2.214523 1.089077 2.140715 19 H 1.089077 2.214521 3.538830 3.812039 3.386211 20 H 2.145217 1.095523 2.211084 3.326117 3.843263 21 H 2.124944 1.098879 2.183236 3.278578 3.486099 22 H 3.326097 2.211086 1.095523 2.145212 3.382001 23 H 3.278614 2.183237 1.098879 2.124948 2.989601 6 7 8 9 10 6 C 0.000000 7 H 2.165157 0.000000 8 H 1.088301 2.488657 0.000000 9 C 4.709141 5.547097 5.547081 0.000000 10 C 2.879216 3.957099 3.493032 2.263025 0.000000 11 C 3.200887 3.493068 3.957095 2.263019 1.389190 12 H 4.899442 5.835291 5.835280 1.098650 2.942172 13 H 5.723341 6.499709 6.499693 1.098007 3.065574 14 O 4.373937 4.656258 5.233908 1.424351 2.264802 15 O 3.987416 5.233927 4.656244 1.424347 1.392895 16 H 2.897599 4.092912 3.171681 3.209087 1.077285 17 H 3.490220 3.171679 4.092883 3.209096 2.212746 18 H 3.386213 2.468686 4.273569 4.285058 3.767363 19 H 2.140718 4.273569 2.468694 4.284999 2.720263 20 H 3.382011 4.924716 4.285022 2.829412 2.789235 21 H 2.989559 4.524746 3.845669 4.431599 3.896970 22 H 3.843255 4.285010 4.924707 2.829401 3.326915 23 H 3.486145 3.845712 4.524795 4.431593 4.284800 11 12 13 14 15 11 C 0.000000 12 H 2.942171 0.000000 13 H 3.065560 1.799913 0.000000 14 O 1.392886 2.073819 2.072035 0.000000 15 O 2.264796 2.073818 2.072036 2.295705 0.000000 16 H 2.212733 3.937391 3.850922 3.241685 2.082109 17 H 1.077283 3.937391 3.850934 2.082109 3.241698 18 H 2.720342 4.366598 5.194581 3.186173 4.623551 19 H 3.767321 4.366550 5.194523 4.623496 3.186112 20 H 3.326939 2.347017 3.805509 3.421713 2.504700 21 H 4.284798 3.932788 5.471277 4.670485 4.070621 22 H 2.789224 2.347017 3.805496 2.504673 3.421707 23 H 3.897008 3.932771 5.471267 4.070621 4.670490 16 17 18 19 20 16 H 0.000000 17 H 2.689103 0.000000 18 H 4.481043 2.632583 0.000000 19 H 2.632555 4.480992 4.889770 0.000000 20 H 3.524922 4.334843 4.214443 2.487136 0.000000 21 H 4.447823 5.091655 4.218268 2.573983 1.748742 22 H 4.334838 3.524874 2.487136 4.214423 2.367309 23 H 5.091696 4.447822 2.573993 4.218292 2.909478 21 22 23 21 H 0.000000 22 H 2.909506 0.000000 23 H 2.284048 1.748740 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 1.194248 1.364637 0.078619 2 6 0 0.790834 0.779048 1.416531 3 6 0 0.790848 -0.779145 1.416483 4 6 0 1.194318 -1.364640 0.078551 5 6 0 2.110206 -0.703852 -0.725789 6 6 0 2.110184 0.703937 -0.725747 7 1 0 2.650238 -1.244254 -1.500858 8 1 0 2.650198 1.244403 -1.500783 9 6 0 -2.403169 -0.000027 0.418846 10 6 0 -0.758488 0.694629 -0.971752 11 6 0 -0.758497 -0.694562 -0.971811 12 1 0 -2.198281 -0.000066 1.498222 13 1 0 -3.486747 -0.000033 0.241424 14 8 0 -1.815490 -1.147855 -0.186050 15 8 0 -1.815509 1.147849 -0.185968 16 1 0 -0.506398 1.344608 -1.793044 17 1 0 -0.506355 -1.344495 -1.793121 18 1 0 1.089519 -2.444884 -0.011880 19 1 0 1.089426 2.444886 -0.011729 20 1 0 -0.183042 1.183587 1.713320 21 1 0 1.504795 1.141958 2.168921 22 1 0 -0.183033 -1.183722 1.713209 23 1 0 1.504783 -1.142090 2.168882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100709 1.0129531 0.9488487 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5598619199 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\exo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 -0.000347 -0.000006 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668694 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104035 -0.000010879 0.000023407 2 6 -0.000006230 0.000002616 -0.000035684 3 6 -0.000006201 -0.000002194 -0.000035624 4 6 0.000102065 0.000009715 0.000022522 5 6 -0.000031866 -0.000051986 0.000005030 6 6 -0.000033932 0.000052684 0.000004899 7 1 0.000004768 -0.000004314 0.000007978 8 1 0.000004666 0.000004425 0.000007895 9 6 -0.000095253 0.000000038 -0.000002141 10 6 -0.000054993 -0.000130047 -0.000035258 11 6 -0.000051330 0.000129469 -0.000033668 12 1 0.000016976 -0.000000212 0.000010779 13 1 0.000003011 0.000000199 -0.000014772 14 8 0.000011317 -0.000069887 -0.000020459 15 8 0.000012859 0.000070122 -0.000020423 16 1 0.000023551 0.000017891 0.000032002 17 1 0.000022867 -0.000017742 0.000031373 18 1 -0.000027898 0.000005797 -0.000013964 19 1 -0.000028269 -0.000005809 -0.000014341 20 1 0.000002907 -0.000009878 0.000046452 21 1 0.000011973 0.000000357 -0.000006154 22 1 0.000002956 0.000009983 0.000046498 23 1 0.000012019 -0.000000347 -0.000006348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130047 RMS 0.000039206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049184 RMS 0.000012823 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00052 0.00104 0.00209 0.00369 Eigenvalues --- 0.00461 0.01368 0.01440 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03310 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08874 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15476 0.16189 Eigenvalues --- 0.16905 0.18890 0.23025 0.23905 0.25515 Eigenvalues --- 0.26022 0.27566 0.28223 0.29800 0.30385 Eigenvalues --- 0.30981 0.32063 0.33286 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38922 Eigenvalues --- 0.40702 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R12 R3 D85 D87 D94 1 -0.56712 -0.56633 -0.16916 0.16912 0.14603 D91 R21 D82 D86 D49 1 -0.14596 0.13201 -0.11792 0.11787 -0.10477 RFO step: Lambda0=2.217226507D-07 Lambda=-9.57549089D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112720 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86321 -0.00001 0.00000 -0.00007 -0.00007 2.86314 R2 2.62016 -0.00004 0.00000 0.00015 0.00015 2.62031 R3 4.37722 0.00004 0.00000 -0.00127 -0.00127 4.37595 R4 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R5 2.94456 -0.00001 0.00000 -0.00006 -0.00006 2.94449 R6 2.07024 0.00002 0.00000 0.00004 0.00003 2.07027 R7 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R8 2.86320 -0.00001 0.00000 -0.00004 -0.00004 2.86316 R9 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R10 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R11 2.62015 -0.00004 0.00000 0.00020 0.00020 2.62035 R12 4.37738 0.00004 0.00000 -0.00203 -0.00203 4.37535 R13 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R14 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R15 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R18 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R19 2.69163 0.00003 0.00000 0.00032 0.00032 2.69195 R20 2.69163 0.00003 0.00000 0.00034 0.00034 2.69197 R21 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R22 2.63219 0.00002 0.00000 0.00001 0.00001 2.63220 R23 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 R24 2.63217 0.00002 0.00000 0.00009 0.00009 2.63227 R25 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R26 4.43522 0.00001 0.00000 0.00821 0.00821 4.44343 R27 4.43522 0.00001 0.00000 0.00824 0.00825 4.44347 A1 2.09900 0.00000 0.00000 -0.00029 -0.00029 2.09871 A2 1.63501 0.00000 0.00000 0.00082 0.00082 1.63583 A3 2.01638 0.00000 0.00000 0.00005 0.00005 2.01643 A4 1.72744 0.00000 0.00000 -0.00013 -0.00013 1.72731 A5 2.08071 0.00000 0.00000 0.00015 0.00015 2.08087 A6 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A7 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A8 1.91048 0.00001 0.00000 0.00062 0.00062 1.91110 A9 1.87965 -0.00001 0.00000 -0.00023 -0.00023 1.87942 A10 1.94903 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A11 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A12 1.84433 0.00000 0.00000 -0.00008 -0.00008 1.84424 A13 1.96758 0.00000 0.00000 -0.00005 -0.00005 1.96753 A14 1.94903 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A15 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A16 1.91048 0.00001 0.00000 0.00062 0.00062 1.91110 A17 1.87966 -0.00001 0.00000 -0.00026 -0.00026 1.87940 A18 1.84432 0.00000 0.00000 -0.00006 -0.00006 1.84426 A19 2.09902 0.00000 0.00000 -0.00037 -0.00037 2.09865 A20 1.63497 0.00000 0.00000 0.00098 0.00098 1.63595 A21 2.01639 0.00000 0.00000 0.00001 0.00001 2.01640 A22 1.72740 0.00000 0.00000 0.00003 0.00003 1.72743 A23 2.08072 0.00000 0.00000 0.00013 0.00013 2.08085 A24 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73927 A25 2.06752 0.00000 0.00000 -0.00014 -0.00014 2.06738 A26 2.09934 0.00000 0.00000 0.00005 0.00005 2.09940 A27 2.09046 0.00001 0.00000 0.00009 0.00009 2.09054 A28 2.06751 0.00000 0.00000 -0.00009 -0.00009 2.06742 A29 2.09935 0.00000 0.00000 0.00003 0.00003 2.09938 A30 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A31 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A32 1.91799 -0.00001 0.00000 -0.00008 -0.00008 1.91791 A33 1.91799 -0.00001 0.00000 -0.00010 -0.00010 1.91789 A34 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91616 A35 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A36 1.87432 0.00000 0.00000 0.00000 0.00000 1.87431 A37 1.86427 0.00000 0.00000 -0.00003 -0.00003 1.86424 A38 1.86483 0.00000 0.00000 0.00071 0.00071 1.86554 A39 1.54471 -0.00002 0.00000 -0.00064 -0.00064 1.54407 A40 1.90223 0.00002 0.00000 0.00013 0.00013 1.90236 A41 2.21845 0.00001 0.00000 0.00005 0.00005 2.21850 A42 1.99472 -0.00002 0.00000 -0.00017 -0.00017 1.99456 A43 1.86424 0.00000 0.00000 0.00014 0.00014 1.86438 A44 1.86481 0.00000 0.00000 0.00076 0.00076 1.86557 A45 1.54466 -0.00002 0.00000 -0.00039 -0.00039 1.54427 A46 1.90225 0.00002 0.00000 0.00005 0.00005 1.90229 A47 2.21848 0.00001 0.00000 -0.00008 -0.00008 2.21840 A48 1.99474 -0.00002 0.00000 -0.00025 -0.00025 1.99449 A49 1.82363 0.00001 0.00000 -0.00009 -0.00009 1.82354 A50 1.82362 0.00001 0.00000 -0.00006 -0.00006 1.82356 A51 1.05720 -0.00001 0.00000 -0.00231 -0.00231 1.05488 A52 1.86546 -0.00001 0.00000 0.00001 0.00001 1.86547 A53 1.86546 -0.00001 0.00000 -0.00001 -0.00001 1.86545 A54 2.15584 0.00001 0.00000 0.00002 0.00002 2.15586 A55 2.15585 0.00001 0.00000 -0.00003 -0.00003 2.15582 D1 -0.56850 0.00000 0.00000 -0.00074 -0.00074 -0.56924 D2 -2.74913 0.00000 0.00000 -0.00099 -0.00099 -2.75011 D3 1.53698 0.00000 0.00000 -0.00108 -0.00108 1.53590 D4 1.22258 0.00000 0.00000 -0.00045 -0.00045 1.22214 D5 -0.95804 0.00000 0.00000 -0.00069 -0.00069 -0.95874 D6 -2.95512 0.00000 0.00000 -0.00079 -0.00079 -2.95591 D7 3.01257 -0.00001 0.00000 -0.00058 -0.00058 3.01199 D8 0.83194 -0.00001 0.00000 -0.00082 -0.00082 0.83112 D9 -1.16513 -0.00001 0.00000 -0.00092 -0.00092 -1.16605 D10 0.60018 0.00000 0.00000 0.00082 0.00082 0.60099 D11 -2.78431 0.00000 0.00000 0.00094 0.00094 -2.78337 D12 -1.13878 0.00000 0.00000 0.00000 0.00000 -1.13878 D13 1.75992 0.00000 0.00000 0.00012 0.00012 1.76004 D14 -2.99689 0.00001 0.00000 0.00062 0.00062 -2.99627 D15 -0.09819 0.00001 0.00000 0.00074 0.00074 -0.09745 D16 -1.13296 0.00000 0.00000 0.00026 0.00026 -1.13270 D17 0.90089 0.00002 0.00000 0.00074 0.00074 0.90164 D18 2.90738 -0.00001 0.00000 0.00044 0.00044 2.90782 D19 0.98637 0.00000 0.00000 0.00012 0.00012 0.98650 D20 3.02023 0.00002 0.00000 0.00061 0.00061 3.02084 D21 -1.25647 0.00000 0.00000 0.00031 0.00031 -1.25617 D22 3.11369 0.00000 0.00000 0.00010 0.00010 3.11379 D23 -1.13564 0.00002 0.00000 0.00059 0.00059 -1.13505 D24 0.87084 -0.00001 0.00000 0.00029 0.00029 0.87113 D25 0.00003 0.00000 0.00000 -0.00017 -0.00017 -0.00013 D26 -2.15941 -0.00001 0.00000 -0.00084 -0.00084 -2.16025 D27 2.08957 -0.00001 0.00000 -0.00061 -0.00061 2.08896 D28 2.15948 0.00001 0.00000 0.00050 0.00050 2.15998 D29 0.00004 0.00000 0.00000 -0.00018 -0.00018 -0.00014 D30 -2.03416 0.00000 0.00000 0.00005 0.00005 -2.03411 D31 -2.08950 0.00001 0.00000 0.00024 0.00024 -2.08925 D32 2.03424 0.00000 0.00000 -0.00043 -0.00043 2.03382 D33 0.00004 0.00000 0.00000 -0.00020 -0.00020 -0.00015 D34 1.77396 -0.00001 0.00000 -0.00313 -0.00313 1.77083 D35 -0.41738 -0.00001 0.00000 -0.00341 -0.00341 -0.42079 D36 -2.48952 -0.00001 0.00000 -0.00315 -0.00315 -2.49266 D37 0.56843 0.00000 0.00000 0.00106 0.00106 0.56949 D38 -1.22259 0.00000 0.00000 0.00050 0.00050 -1.22209 D39 -3.01257 0.00001 0.00000 0.00055 0.00055 -3.01202 D40 2.74906 0.00000 0.00000 0.00131 0.00130 2.75036 D41 0.95803 0.00000 0.00000 0.00075 0.00074 0.95878 D42 -0.83194 0.00001 0.00000 0.00080 0.00080 -0.83115 D43 -1.53705 0.00000 0.00000 0.00141 0.00141 -1.53565 D44 2.95511 0.00000 0.00000 0.00085 0.00085 2.95595 D45 1.16513 0.00001 0.00000 0.00090 0.00090 1.16603 D46 0.41732 0.00001 0.00000 0.00367 0.00367 0.42099 D47 -1.77402 0.00001 0.00000 0.00338 0.00338 -1.77064 D48 2.48945 0.00001 0.00000 0.00342 0.00342 2.49288 D49 -0.60013 0.00000 0.00000 -0.00106 -0.00106 -0.60118 D50 2.78434 0.00000 0.00000 -0.00107 -0.00107 2.78327 D51 1.13877 0.00000 0.00000 0.00003 0.00003 1.13880 D52 -1.75995 0.00000 0.00000 0.00002 0.00002 -1.75993 D53 2.99687 -0.00001 0.00000 -0.00049 -0.00049 2.99637 D54 0.09814 -0.00001 0.00000 -0.00050 -0.00050 0.09764 D55 1.13297 0.00000 0.00000 -0.00029 -0.00029 1.13267 D56 -0.90088 -0.00002 0.00000 -0.00079 -0.00079 -0.90167 D57 -2.90736 0.00001 0.00000 -0.00049 -0.00049 -2.90786 D58 -0.98637 0.00000 0.00000 -0.00014 -0.00014 -0.98651 D59 -3.02022 -0.00002 0.00000 -0.00063 -0.00063 -3.02086 D60 1.25648 0.00000 0.00000 -0.00033 -0.00033 1.25615 D61 -3.11368 0.00000 0.00000 -0.00014 -0.00014 -3.11382 D62 1.13565 -0.00002 0.00000 -0.00063 -0.00063 1.13502 D63 -0.87083 0.00001 0.00000 -0.00034 -0.00034 -0.87117 D64 -0.00002 0.00000 0.00000 0.00011 0.00011 0.00008 D65 -2.89999 0.00000 0.00000 0.00000 0.00000 -2.90000 D66 2.89997 0.00000 0.00000 0.00011 0.00011 2.90008 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -2.59372 0.00000 0.00000 -0.00120 -0.00120 -2.59492 D69 2.59370 0.00000 0.00000 0.00124 0.00124 2.59494 D70 1.57733 -0.00001 0.00000 -0.00128 -0.00128 1.57605 D71 0.48156 -0.00001 0.00000 0.00116 0.00116 0.48272 D72 -0.48157 0.00001 0.00000 -0.00117 -0.00117 -0.48274 D73 -1.57734 0.00001 0.00000 0.00127 0.00127 -1.57607 D74 -1.92715 0.00002 0.00000 -0.00072 -0.00072 -1.92787 D75 2.24119 0.00000 0.00000 -0.00094 -0.00094 2.24025 D76 0.15863 0.00000 0.00000 -0.00089 -0.00089 0.15774 D77 1.92713 -0.00002 0.00000 0.00080 0.00080 1.92793 D78 -2.24120 0.00000 0.00000 0.00099 0.00099 -2.24021 D79 -0.15864 0.00000 0.00000 0.00095 0.00095 -0.15769 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 2.00883 0.00001 0.00000 0.00099 0.00098 2.00981 D82 -1.76641 0.00002 0.00000 0.00044 0.00044 -1.76597 D83 -2.00885 -0.00001 0.00000 -0.00088 -0.00088 -2.00973 D84 -0.00003 0.00000 0.00000 0.00011 0.00011 0.00008 D85 2.50792 0.00001 0.00000 -0.00044 -0.00044 2.50748 D86 1.76649 -0.00002 0.00000 -0.00085 -0.00085 1.76564 D87 -2.50787 -0.00001 0.00000 0.00014 0.00014 -2.50773 D88 0.00008 0.00000 0.00000 -0.00041 -0.00041 -0.00033 D89 -1.90940 -0.00001 0.00000 -0.00106 -0.00106 -1.91045 D90 0.09910 0.00000 0.00000 -0.00066 -0.00066 0.09844 D91 2.69604 0.00002 0.00000 -0.00061 -0.00061 2.69543 D92 1.90940 0.00001 0.00000 0.00107 0.00107 1.91047 D93 -0.09906 0.00000 0.00000 0.00048 0.00048 -0.09857 D94 -2.69609 -0.00002 0.00000 0.00090 0.00090 -2.69519 D95 -1.27084 0.00001 0.00000 0.00393 0.00393 -1.26691 D96 0.45142 0.00001 0.00000 0.00351 0.00351 0.45492 D97 1.27089 -0.00001 0.00000 -0.00410 -0.00410 1.26678 D98 -0.45139 -0.00001 0.00000 -0.00363 -0.00362 -0.45501 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006203 0.001800 NO RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-3.679093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176115 1.364606 0.116395 2 6 0 0.729559 0.779215 1.440576 3 6 0 0.729626 -0.778943 1.440656 4 6 0 1.176057 -1.364447 0.116467 5 6 0 2.118401 -0.703840 -0.657052 6 6 0 2.118378 0.703916 -0.657115 7 1 0 2.683951 -1.244380 -1.413598 8 1 0 2.683913 1.244402 -1.413714 9 6 0 -2.431811 -0.000121 0.334796 10 6 0 -0.739860 0.694484 -0.998157 11 6 0 -0.739715 -0.694734 -0.998020 12 1 0 -2.264890 -0.000019 1.420701 13 1 0 -3.508448 -0.000187 0.119255 14 8 0 -1.823056 -1.148117 -0.248964 15 8 0 -1.823181 1.147866 -0.249138 16 1 0 -0.459894 1.344411 -1.810387 17 1 0 -0.459861 -1.344680 -1.810284 18 1 0 1.073791 -2.444627 0.022528 19 1 0 1.073759 2.444761 0.022285 20 1 0 -0.253333 1.183612 1.706278 21 1 0 1.419098 1.142098 2.215442 22 1 0 -0.253194 -1.183391 1.706532 23 1 0 1.419312 -1.141691 2.215450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.558871 1.558159 0.000000 4 C 2.729052 2.558889 1.515121 0.000000 5 C 2.400956 2.920339 2.516886 1.386631 0.000000 6 C 1.386611 2.516902 2.920299 2.400942 1.407756 7 H 3.379535 4.007605 3.490384 2.151572 1.088298 8 H 2.151543 3.490396 4.007567 3.379523 2.165176 9 C 3.863587 3.438659 3.438629 3.863387 4.709927 10 C 2.315653 2.848471 3.205960 3.025280 3.200205 11 C 3.025426 3.205938 2.848366 2.315335 2.878397 12 H 3.924783 3.094241 3.094228 3.924641 4.901598 13 H 4.879323 4.507112 4.507087 4.879119 5.723566 14 O 3.929667 3.617319 3.083389 3.029029 3.987355 15 O 3.029251 3.083426 3.617294 3.929479 4.373931 16 H 2.527731 3.507564 4.061142 3.704998 3.488999 17 H 3.705231 4.061249 3.507641 2.527645 2.896214 18 H 3.811763 3.538717 2.214506 1.089069 2.140882 19 H 1.089068 2.214513 3.538711 3.811745 3.386217 20 H 2.145648 1.095541 2.210970 3.326147 3.843556 21 H 2.124747 1.098893 2.183132 3.278343 3.485360 22 H 3.326221 2.210964 1.095538 2.145657 3.382449 23 H 3.278216 2.183133 1.098890 2.124741 2.988596 6 7 8 9 10 6 C 0.000000 7 H 2.165178 0.000000 8 H 1.088300 2.488782 0.000000 9 C 4.709966 5.547619 5.547680 0.000000 10 C 2.878528 3.956547 3.492466 2.263170 0.000000 11 C 3.200178 3.492321 3.956549 2.263199 1.389218 12 H 4.901621 5.837184 5.837220 1.098660 2.942605 13 H 5.723608 6.499497 6.499564 1.098001 3.065332 14 O 4.373959 4.656044 5.233885 1.424518 2.264902 15 O 3.987408 5.233836 4.656120 1.424529 1.392900 16 H 2.896163 4.091826 3.170311 3.209055 1.077267 17 H 3.489106 3.170327 4.091934 3.209017 2.212722 18 H 3.386207 2.468940 4.273665 4.285133 3.766317 19 H 2.140877 4.273668 2.468917 4.285339 2.719188 20 H 3.382417 4.925079 4.285494 2.833364 2.791043 21 H 2.988742 4.523833 3.844606 4.435200 3.897265 22 H 3.843580 4.285528 4.925110 2.833401 3.328453 23 H 3.485195 3.844456 4.523658 4.435222 4.284954 11 12 13 14 15 11 C 0.000000 12 H 2.942617 0.000000 13 H 3.065384 1.800055 0.000000 14 O 1.392935 2.073916 2.072167 0.000000 15 O 2.264927 2.073911 2.072165 2.295983 0.000000 16 H 2.212770 3.937694 3.850344 3.241751 2.081990 17 H 1.077275 3.937703 3.850281 2.081984 3.241697 18 H 2.718906 4.367813 5.194378 3.185337 4.623014 19 H 3.766449 4.367962 5.194593 4.623190 3.185571 20 H 3.328359 2.351360 3.809960 3.424027 2.507857 21 H 4.284946 3.937996 5.475356 4.672253 4.072660 22 H 2.791073 2.351381 3.810000 2.507922 3.424071 23 H 3.897122 3.938069 5.475389 4.072632 4.672261 16 17 18 19 20 16 H 0.000000 17 H 2.689090 0.000000 18 H 4.479796 2.630812 0.000000 19 H 2.630883 4.479973 4.889388 0.000000 20 H 3.526394 4.336026 4.214308 2.487469 0.000000 21 H 4.447341 5.091269 4.218140 2.574127 1.748713 22 H 4.336038 3.526573 2.487463 4.214378 2.367003 23 H 5.091118 4.447362 2.574089 4.218059 2.909301 21 22 23 21 H 0.000000 22 H 2.909201 0.000000 23 H 2.283789 1.748718 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 1.194119 1.364533 0.078063 2 6 0 0.792603 0.779238 1.416630 3 6 0 0.792558 -0.778921 1.416785 4 6 0 1.193864 -1.364520 0.078272 5 6 0 2.109531 -0.704020 -0.726737 6 6 0 2.109610 0.703736 -0.726868 7 1 0 2.649107 -1.244637 -1.501968 8 1 0 2.649248 1.244144 -1.502205 9 6 0 -2.404445 0.000086 0.418541 10 6 0 -0.758536 0.694502 -0.970958 11 6 0 -0.758488 -0.694715 -0.970757 12 1 0 -2.200860 0.000227 1.498174 13 1 0 -3.487762 0.000091 0.239571 14 8 0 -1.815885 -1.147982 -0.185435 15 8 0 -1.815847 1.148001 -0.185717 16 1 0 -0.506178 1.344370 -1.792232 17 1 0 -0.506339 -1.344720 -1.791997 18 1 0 1.088398 -2.444697 -0.012099 19 1 0 1.088715 2.444692 -0.012582 20 1 0 -0.180702 1.183721 1.715433 21 1 0 1.508004 1.142105 2.167693 22 1 0 -0.180728 -1.183283 1.715799 23 1 0 1.508052 -1.141684 2.167806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100539 1.0126959 0.9486301 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5230819731 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\exo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 -0.000189 0.000017 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668970 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017007 -0.000007495 -0.000003298 2 6 0.000006830 0.000005418 0.000013431 3 6 0.000006574 -0.000006255 0.000010112 4 6 -0.000006753 0.000010373 -0.000000546 5 6 -0.000002776 0.000010264 -0.000002708 6 6 0.000005791 -0.000011732 -0.000004579 7 1 -0.000000236 0.000000695 -0.000001136 8 1 0.000000118 -0.000000979 -0.000000750 9 6 0.000043649 -0.000000482 -0.000039085 10 6 0.000010198 0.000029885 0.000016980 11 6 -0.000005083 -0.000028827 0.000011695 12 1 0.000010065 -0.000000017 -0.000004061 13 1 0.000001161 -0.000000574 -0.000003265 14 8 -0.000012092 0.000050455 0.000017314 15 8 -0.000015476 -0.000050939 0.000016357 16 1 -0.000004416 0.000001963 -0.000003170 17 1 -0.000000717 -0.000001975 0.000000051 18 1 0.000000986 -0.000000054 -0.000004825 19 1 0.000003829 0.000000607 -0.000003098 20 1 -0.000008253 0.000005026 -0.000009422 21 1 -0.000003474 -0.000001356 0.000001012 22 1 -0.000009687 -0.000005202 -0.000008322 23 1 -0.000003231 0.000001202 0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050939 RMS 0.000014086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043299 RMS 0.000005967 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03931 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00513 0.01368 0.01411 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02900 0.03107 0.03312 0.03318 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15476 0.16198 Eigenvalues --- 0.16906 0.18887 0.23000 0.23905 0.25517 Eigenvalues --- 0.26021 0.27562 0.28223 0.29802 0.30385 Eigenvalues --- 0.30980 0.32065 0.33285 0.33979 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38922 Eigenvalues --- 0.40703 0.40975 0.43196 Eigenvectors required to have negative eigenvalues: R12 R3 D85 D87 D94 1 -0.56583 -0.56431 -0.17174 0.17149 0.14852 D91 R21 D82 D86 D49 1 -0.14823 0.13153 -0.11566 0.11537 -0.10614 RFO step: Lambda0=1.056260208D-08 Lambda=-6.54451372D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024914 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.00000 0.00000 0.00006 0.00006 2.86320 R2 2.62031 0.00001 0.00000 0.00003 0.00003 2.62034 R3 4.37595 -0.00001 0.00000 -0.00077 -0.00077 4.37518 R4 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R5 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R6 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R7 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R8 2.86316 0.00000 0.00000 -0.00003 -0.00003 2.86313 R9 2.07027 0.00000 0.00000 0.00003 0.00003 2.07029 R10 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R11 2.62035 0.00000 0.00000 -0.00010 -0.00010 2.62026 R12 4.37535 -0.00001 0.00000 0.00125 0.00125 4.37660 R13 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R14 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R15 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R16 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R17 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R18 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R19 2.69195 -0.00004 0.00000 -0.00014 -0.00014 2.69180 R20 2.69197 -0.00004 0.00000 -0.00022 -0.00022 2.69175 R21 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R22 2.63220 -0.00001 0.00000 0.00007 0.00007 2.63227 R23 2.03574 0.00000 0.00000 0.00002 0.00002 2.03576 R24 2.63227 -0.00002 0.00000 -0.00015 -0.00015 2.63212 R25 2.03575 0.00000 0.00000 -0.00003 -0.00003 2.03573 R26 4.44343 0.00000 0.00000 -0.00171 -0.00171 4.44172 R27 4.44347 -0.00001 0.00000 -0.00183 -0.00183 4.44163 A1 2.09871 0.00000 0.00000 -0.00002 -0.00002 2.09870 A2 1.63583 0.00000 0.00000 0.00011 0.00011 1.63593 A3 2.01643 0.00000 0.00000 -0.00004 -0.00004 2.01640 A4 1.72731 0.00000 0.00000 0.00018 0.00018 1.72749 A5 2.08087 0.00000 0.00000 -0.00008 -0.00008 2.08079 A6 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A7 1.96752 0.00000 0.00000 0.00001 0.00001 1.96753 A8 1.91110 -0.00001 0.00000 -0.00009 -0.00009 1.91101 A9 1.87942 0.00000 0.00000 0.00001 0.00001 1.87943 A10 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A11 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A12 1.84424 0.00000 0.00000 0.00004 0.00004 1.84429 A13 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A14 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A15 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A16 1.91110 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A17 1.87940 0.00000 0.00000 0.00010 0.00010 1.87949 A18 1.84426 0.00000 0.00000 -0.00001 -0.00001 1.84425 A19 2.09865 0.00000 0.00000 0.00020 0.00020 2.09885 A20 1.63595 0.00000 0.00000 -0.00034 -0.00034 1.63561 A21 2.01640 0.00000 0.00000 0.00006 0.00006 2.01646 A22 1.72743 0.00000 0.00000 -0.00022 -0.00022 1.72721 A23 2.08085 0.00000 0.00000 0.00000 0.00000 2.08084 A24 1.73927 0.00000 0.00000 -0.00001 -0.00001 1.73926 A25 2.06738 0.00000 0.00000 0.00008 0.00008 2.06746 A26 2.09940 0.00000 0.00000 -0.00004 -0.00004 2.09936 A27 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A28 2.06742 0.00000 0.00000 -0.00007 -0.00007 2.06736 A29 2.09938 0.00000 0.00000 0.00003 0.00003 2.09941 A30 2.09054 0.00000 0.00000 0.00001 0.00001 2.09055 A31 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A32 1.91791 0.00000 0.00000 -0.00005 -0.00005 1.91786 A33 1.91789 0.00000 0.00000 0.00002 0.00002 1.91791 A34 1.91616 0.00000 0.00000 -0.00002 -0.00002 1.91613 A35 1.91614 0.00000 0.00000 0.00003 0.00003 1.91617 A36 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A37 1.86424 0.00000 0.00000 0.00021 0.00021 1.86445 A38 1.86554 0.00001 0.00000 0.00004 0.00004 1.86558 A39 1.54407 0.00000 0.00000 0.00032 0.00032 1.54439 A40 1.90236 -0.00001 0.00000 -0.00016 -0.00016 1.90220 A41 2.21850 0.00000 0.00000 -0.00009 -0.00009 2.21841 A42 1.99456 0.00000 0.00000 -0.00011 -0.00011 1.99445 A43 1.86438 0.00000 0.00000 -0.00024 -0.00024 1.86414 A44 1.86557 0.00001 0.00000 -0.00007 -0.00007 1.86551 A45 1.54427 0.00000 0.00000 -0.00035 -0.00035 1.54392 A46 1.90229 -0.00001 0.00000 0.00006 0.00006 1.90235 A47 2.21840 0.00000 0.00000 0.00025 0.00025 2.21865 A48 1.99449 0.00000 0.00000 0.00011 0.00011 1.99460 A49 1.82354 0.00000 0.00000 0.00031 0.00031 1.82385 A50 1.82356 0.00000 0.00000 0.00020 0.00020 1.82376 A51 1.05488 0.00001 0.00000 0.00050 0.00050 1.05538 A52 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86545 A53 1.86545 0.00000 0.00000 0.00002 0.00002 1.86547 A54 2.15586 -0.00001 0.00000 -0.00016 -0.00016 2.15570 A55 2.15582 -0.00001 0.00000 -0.00001 -0.00001 2.15580 D1 -0.56924 0.00000 0.00000 -0.00029 -0.00029 -0.56953 D2 -2.75011 0.00000 0.00000 -0.00024 -0.00024 -2.75036 D3 1.53590 0.00000 0.00000 -0.00026 -0.00026 1.53565 D4 1.22214 0.00000 0.00000 -0.00001 -0.00001 1.22212 D5 -0.95874 0.00000 0.00000 0.00003 0.00003 -0.95870 D6 -2.95591 0.00000 0.00000 0.00002 0.00002 -2.95589 D7 3.01199 0.00000 0.00000 0.00004 0.00004 3.01203 D8 0.83112 0.00000 0.00000 0.00009 0.00009 0.83120 D9 -1.16605 0.00000 0.00000 0.00007 0.00007 -1.16598 D10 0.60099 0.00000 0.00000 0.00015 0.00015 0.60115 D11 -2.78337 0.00000 0.00000 0.00003 0.00003 -2.78334 D12 -1.13878 0.00000 0.00000 -0.00008 -0.00008 -1.13886 D13 1.76004 0.00000 0.00000 -0.00020 -0.00020 1.75983 D14 -2.99627 0.00000 0.00000 -0.00018 -0.00018 -2.99644 D15 -0.09745 0.00000 0.00000 -0.00030 -0.00030 -0.09775 D16 -1.13270 0.00000 0.00000 0.00001 0.00001 -1.13269 D17 0.90164 -0.00001 0.00000 -0.00005 -0.00005 0.90159 D18 2.90782 0.00000 0.00000 -0.00005 -0.00005 2.90777 D19 0.98650 0.00000 0.00000 0.00005 0.00005 0.98654 D20 3.02084 -0.00001 0.00000 -0.00001 -0.00001 3.02082 D21 -1.25617 0.00000 0.00000 -0.00001 -0.00001 -1.25618 D22 3.11379 0.00000 0.00000 0.00002 0.00002 3.11382 D23 -1.13505 -0.00001 0.00000 -0.00003 -0.00003 -1.13509 D24 0.87113 0.00000 0.00000 -0.00004 -0.00004 0.87109 D25 -0.00013 0.00000 0.00000 0.00048 0.00048 0.00034 D26 -2.16025 0.00001 0.00000 0.00060 0.00060 -2.15965 D27 2.08896 0.00000 0.00000 0.00059 0.00059 2.08955 D28 2.15998 -0.00001 0.00000 0.00037 0.00037 2.16036 D29 -0.00014 0.00000 0.00000 0.00050 0.00050 0.00036 D30 -2.03411 0.00000 0.00000 0.00048 0.00048 -2.03362 D31 -2.08925 0.00000 0.00000 0.00045 0.00045 -2.08881 D32 2.03382 0.00000 0.00000 0.00057 0.00057 2.03438 D33 -0.00015 0.00000 0.00000 0.00056 0.00056 0.00040 D34 1.77083 0.00000 0.00000 0.00010 0.00010 1.77094 D35 -0.42079 0.00000 0.00000 0.00015 0.00015 -0.42063 D36 -2.49266 0.00000 0.00000 0.00010 0.00010 -2.49256 D37 0.56949 0.00000 0.00000 -0.00060 -0.00060 0.56889 D38 -1.22209 0.00000 0.00000 -0.00016 -0.00016 -1.22226 D39 -3.01202 0.00000 0.00000 0.00001 0.00001 -3.01201 D40 2.75036 0.00000 0.00000 -0.00065 -0.00065 2.74972 D41 0.95878 0.00000 0.00000 -0.00022 -0.00022 0.95856 D42 -0.83115 0.00000 0.00000 -0.00004 -0.00004 -0.83119 D43 -1.53565 0.00000 0.00000 -0.00065 -0.00065 -1.53630 D44 2.95595 0.00000 0.00000 -0.00022 -0.00022 2.95573 D45 1.16603 0.00000 0.00000 -0.00005 -0.00005 1.16598 D46 0.42099 0.00000 0.00000 -0.00090 -0.00090 0.42009 D47 -1.77064 0.00000 0.00000 -0.00082 -0.00082 -1.77146 D48 2.49288 0.00000 0.00000 -0.00088 -0.00088 2.49199 D49 -0.60118 0.00000 0.00000 0.00047 0.00047 -0.60071 D50 2.78327 0.00000 0.00000 0.00032 0.00032 2.78359 D51 1.13880 0.00000 0.00000 -0.00002 -0.00002 1.13878 D52 -1.75993 0.00000 0.00000 -0.00017 -0.00017 -1.76010 D53 2.99637 0.00000 0.00000 -0.00017 -0.00017 2.99620 D54 0.09764 0.00000 0.00000 -0.00033 -0.00033 0.09731 D55 1.13267 0.00000 0.00000 0.00012 0.00012 1.13280 D56 -0.90167 0.00001 0.00000 0.00021 0.00021 -0.90147 D57 -2.90786 0.00000 0.00000 0.00021 0.00021 -2.90764 D58 -0.98651 0.00000 0.00000 0.00004 0.00004 -0.98648 D59 -3.02086 0.00001 0.00000 0.00012 0.00012 -3.02074 D60 1.25615 0.00000 0.00000 0.00012 0.00012 1.25627 D61 -3.11382 0.00000 0.00000 0.00011 0.00011 -3.11371 D62 1.13502 0.00001 0.00000 0.00019 0.00019 1.13521 D63 -0.87117 0.00000 0.00000 0.00020 0.00020 -0.87097 D64 0.00008 0.00000 0.00000 -0.00027 -0.00027 -0.00019 D65 -2.90000 0.00000 0.00000 -0.00015 -0.00015 -2.90015 D66 2.90008 0.00000 0.00000 -0.00012 -0.00012 2.89996 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -2.59492 0.00000 0.00000 0.00026 0.00026 -2.59466 D69 2.59494 0.00000 0.00000 -0.00034 -0.00034 2.59459 D70 1.57605 0.00001 0.00000 0.00032 0.00032 1.57637 D71 0.48272 0.00000 0.00000 -0.00029 -0.00029 0.48243 D72 -0.48274 0.00000 0.00000 0.00031 0.00031 -0.48242 D73 -1.57607 -0.00001 0.00000 -0.00029 -0.00029 -1.57636 D74 -1.92787 0.00000 0.00000 0.00033 0.00033 -1.92754 D75 2.24025 0.00000 0.00000 0.00038 0.00038 2.24062 D76 0.15774 0.00000 0.00000 0.00034 0.00034 0.15808 D77 1.92793 0.00000 0.00000 -0.00054 -0.00054 1.92739 D78 -2.24021 0.00000 0.00000 -0.00051 -0.00051 -2.24072 D79 -0.15769 0.00000 0.00000 -0.00051 -0.00051 -0.15820 D80 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D81 2.00981 0.00000 0.00000 -0.00020 -0.00020 2.00962 D82 -1.76597 0.00000 0.00000 0.00053 0.00053 -1.76544 D83 -2.00973 -0.00001 0.00000 -0.00010 -0.00010 -2.00983 D84 0.00008 0.00000 0.00000 -0.00028 -0.00028 -0.00019 D85 2.50748 0.00000 0.00000 0.00045 0.00045 2.50793 D86 1.76564 0.00000 0.00000 0.00054 0.00054 1.76618 D87 -2.50773 0.00000 0.00000 0.00036 0.00036 -2.50737 D88 -0.00033 0.00000 0.00000 0.00109 0.00109 0.00076 D89 -1.91045 0.00000 0.00000 0.00029 0.00029 -1.91016 D90 0.09844 0.00000 0.00000 0.00048 0.00048 0.09892 D91 2.69543 -0.00001 0.00000 -0.00006 -0.00006 2.69537 D92 1.91047 0.00000 0.00000 -0.00033 -0.00033 1.91014 D93 -0.09857 0.00000 0.00000 -0.00004 -0.00004 -0.09861 D94 -2.69519 0.00000 0.00000 -0.00072 -0.00072 -2.69591 D95 -1.26691 0.00000 0.00000 -0.00050 -0.00050 -1.26741 D96 0.45492 0.00000 0.00000 -0.00034 -0.00034 0.45458 D97 1.26678 0.00000 0.00000 0.00101 0.00101 1.26779 D98 -0.45501 0.00000 0.00000 0.00067 0.00067 -0.45434 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001523 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-2.744114D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,10) 2.3157 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5582 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0955 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,22) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3866 -DE/DX = 0.0 ! ! R12 R(4,11) 2.3153 -DE/DX = 0.0 ! ! R13 R(4,18) 1.0891 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4078 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0883 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0883 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0987 -DE/DX = 0.0 ! ! R18 R(9,13) 1.098 -DE/DX = 0.0 ! ! R19 R(9,14) 1.4245 -DE/DX = 0.0 ! ! R20 R(9,15) 1.4245 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R22 R(10,15) 1.3929 -DE/DX = 0.0 ! ! R23 R(10,16) 1.0773 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3929 -DE/DX = 0.0 ! ! R25 R(11,17) 1.0773 -DE/DX = 0.0 ! ! R26 R(12,20) 2.3514 -DE/DX = 0.0 ! ! R27 R(12,22) 2.3514 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2474 -DE/DX = 0.0 ! ! A2 A(2,1,10) 93.726 -DE/DX = 0.0 ! ! A3 A(2,1,19) 115.533 -DE/DX = 0.0 ! ! A4 A(6,1,10) 98.9674 -DE/DX = 0.0 ! ! A5 A(6,1,19) 119.225 -DE/DX = 0.0 ! ! A6 A(10,1,19) 99.652 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7308 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.4982 -DE/DX = 0.0 ! ! A9 A(1,2,21) 107.6827 -DE/DX = 0.0 ! ! A10 A(3,2,20) 111.6635 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.2786 -DE/DX = 0.0 ! ! A12 A(20,2,21) 105.6673 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.7312 -DE/DX = 0.0 ! ! A14 A(2,3,22) 111.6633 -DE/DX = 0.0 ! ! A15 A(2,3,23) 109.2789 -DE/DX = 0.0 ! ! A16 A(4,3,22) 109.4981 -DE/DX = 0.0 ! ! A17 A(4,3,23) 107.6814 -DE/DX = 0.0 ! ! A18 A(22,3,23) 105.6682 -DE/DX = 0.0 ! ! A19 A(3,4,5) 120.2438 -DE/DX = 0.0 ! ! A20 A(3,4,11) 93.7332 -DE/DX = 0.0 ! ! A21 A(3,4,18) 115.5313 -DE/DX = 0.0 ! ! A22 A(5,4,11) 98.9745 -DE/DX = 0.0 ! ! A23 A(5,4,18) 119.2237 -DE/DX = 0.0 ! ! A24 A(11,4,18) 99.6526 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.4522 -DE/DX = 0.0 ! ! A26 A(4,5,7) 120.2866 -DE/DX = 0.0 ! ! A27 A(6,5,7) 119.7793 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.4547 -DE/DX = 0.0 ! ! A29 A(1,6,8) 120.2855 -DE/DX = 0.0 ! ! A30 A(5,6,8) 119.779 -DE/DX = 0.0 ! ! A31 A(12,9,13) 110.0597 -DE/DX = 0.0 ! ! A32 A(12,9,14) 109.8882 -DE/DX = 0.0 ! ! A33 A(12,9,15) 109.887 -DE/DX = 0.0 ! ! A34 A(13,9,14) 109.7876 -DE/DX = 0.0 ! ! A35 A(13,9,15) 109.7866 -DE/DX = 0.0 ! ! A36 A(14,9,15) 107.3901 -DE/DX = 0.0 ! ! A37 A(1,10,11) 106.8133 -DE/DX = 0.0 ! ! A38 A(1,10,15) 106.8874 -DE/DX = 0.0 ! ! A39 A(1,10,16) 88.4687 -DE/DX = 0.0 ! ! A40 A(11,10,15) 108.9973 -DE/DX = 0.0 ! ! A41 A(11,10,16) 127.1108 -DE/DX = 0.0 ! ! A42 A(15,10,16) 114.2797 -DE/DX = 0.0 ! ! A43 A(4,11,10) 106.8211 -DE/DX = 0.0 ! ! A44 A(4,11,14) 106.8896 -DE/DX = 0.0 ! ! A45 A(4,11,17) 88.4802 -DE/DX = 0.0 ! ! A46 A(10,11,14) 108.9934 -DE/DX = 0.0 ! ! A47 A(10,11,17) 127.1049 -DE/DX = 0.0 ! ! A48 A(14,11,17) 114.276 -DE/DX = 0.0 ! ! A49 A(9,12,20) 104.4813 -DE/DX = 0.0 ! ! A50 A(9,12,22) 104.4825 -DE/DX = 0.0 ! ! A51 A(20,12,22) 60.4403 -DE/DX = 0.0 ! ! A52 A(9,14,11) 106.8833 -DE/DX = 0.0 ! ! A53 A(9,15,10) 106.8826 -DE/DX = 0.0 ! ! A54 A(2,20,12) 123.5217 -DE/DX = 0.0 ! ! A55 A(3,22,12) 123.5193 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.615 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) -157.5698 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) 88.0008 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 70.0232 -DE/DX = 0.0 ! ! D5 D(10,1,2,20) -54.9316 -DE/DX = 0.0 ! ! D6 D(10,1,2,21) -169.361 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 172.5745 -DE/DX = 0.0 ! ! D8 D(19,1,2,20) 47.6196 -DE/DX = 0.0 ! ! D9 D(19,1,2,21) -66.8098 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 34.4344 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -159.4755 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -65.2473 -DE/DX = 0.0 ! ! D13 D(10,1,6,8) 100.8428 -DE/DX = 0.0 ! ! D14 D(19,1,6,5) -171.6734 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) -5.5833 -DE/DX = 0.0 ! ! D16 D(2,1,10,11) -64.8991 -DE/DX = 0.0 ! ! D17 D(2,1,10,15) 51.6599 -DE/DX = 0.0 ! ! D18 D(2,1,10,16) 166.6057 -DE/DX = 0.0 ! ! D19 D(6,1,10,11) 56.5221 -DE/DX = 0.0 ! ! D20 D(6,1,10,15) 173.0811 -DE/DX = 0.0 ! ! D21 D(6,1,10,16) -71.9731 -DE/DX = 0.0 ! ! D22 D(19,1,10,11) 178.4072 -DE/DX = 0.0 ! ! D23 D(19,1,10,15) -65.0338 -DE/DX = 0.0 ! ! D24 D(19,1,10,16) 49.9119 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0077 -DE/DX = 0.0 ! ! D26 D(1,2,3,22) -123.7733 -DE/DX = 0.0 ! ! D27 D(1,2,3,23) 119.6888 -DE/DX = 0.0 ! ! D28 D(20,2,3,4) 123.7578 -DE/DX = 0.0 ! ! D29 D(20,2,3,22) -0.0078 -DE/DX = 0.0 ! ! D30 D(20,2,3,23) -116.5457 -DE/DX = 0.0 ! ! D31 D(21,2,3,4) -119.7053 -DE/DX = 0.0 ! ! D32 D(21,2,3,22) 116.5291 -DE/DX = 0.0 ! ! D33 D(21,2,3,23) -0.0088 -DE/DX = 0.0 ! ! D34 D(1,2,20,12) 101.4614 -DE/DX = 0.0 ! ! D35 D(3,2,20,12) -24.1094 -DE/DX = 0.0 ! ! D36 D(21,2,20,12) -142.819 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 32.6294 -DE/DX = 0.0 ! ! D38 D(2,3,4,11) -70.0209 -DE/DX = 0.0 ! ! D39 D(2,3,4,18) -172.5761 -DE/DX = 0.0 ! ! D40 D(22,3,4,5) 157.5842 -DE/DX = 0.0 ! ! D41 D(22,3,4,11) 54.934 -DE/DX = 0.0 ! ! D42 D(22,3,4,18) -47.6212 -DE/DX = 0.0 ! ! D43 D(23,3,4,5) -87.9861 -DE/DX = 0.0 ! ! D44 D(23,3,4,11) 169.3637 -DE/DX = 0.0 ! ! D45 D(23,3,4,18) 66.8085 -DE/DX = 0.0 ! ! D46 D(2,3,22,12) 24.121 -DE/DX = 0.0 ! ! D47 D(4,3,22,12) -101.4501 -DE/DX = 0.0 ! ! D48 D(23,3,22,12) 142.8313 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -34.4452 -DE/DX = 0.0 ! ! D50 D(3,4,5,7) 159.4696 -DE/DX = 0.0 ! ! D51 D(11,4,5,6) 65.2486 -DE/DX = 0.0 ! ! D52 D(11,4,5,7) -100.8367 -DE/DX = 0.0 ! ! D53 D(18,4,5,6) 171.6794 -DE/DX = 0.0 ! ! D54 D(18,4,5,7) 5.5941 -DE/DX = 0.0 ! ! D55 D(3,4,11,10) 64.8974 -DE/DX = 0.0 ! ! D56 D(3,4,11,14) -51.662 -DE/DX = 0.0 ! ! D57 D(3,4,11,17) -166.6078 -DE/DX = 0.0 ! ! D58 D(5,4,11,10) -56.5229 -DE/DX = 0.0 ! ! D59 D(5,4,11,14) -173.0824 -DE/DX = 0.0 ! ! D60 D(5,4,11,17) 71.9718 -DE/DX = 0.0 ! ! D61 D(18,4,11,10) -178.4088 -DE/DX = 0.0 ! ! D62 D(18,4,11,14) 65.0317 -DE/DX = 0.0 ! ! D63 D(18,4,11,17) -49.9141 -DE/DX = 0.0 ! ! D64 D(4,5,6,1) 0.0048 -DE/DX = 0.0 ! ! D65 D(4,5,6,8) -166.1576 -DE/DX = 0.0 ! ! D66 D(7,5,6,1) 166.1625 -DE/DX = 0.0 ! ! D67 D(7,5,6,8) 0.0001 -DE/DX = 0.0 ! ! D68 D(13,9,12,20) -148.6779 -DE/DX = 0.0 ! ! D69 D(13,9,12,22) 148.6789 -DE/DX = 0.0 ! ! D70 D(14,9,12,20) 90.3011 -DE/DX = 0.0 ! ! D71 D(14,9,12,22) 27.6579 -DE/DX = 0.0 ! ! D72 D(15,9,12,20) -27.6587 -DE/DX = 0.0 ! ! D73 D(15,9,12,22) -90.3019 -DE/DX = 0.0 ! ! D74 D(12,9,14,11) -110.4587 -DE/DX = 0.0 ! ! D75 D(13,9,14,11) 128.3567 -DE/DX = 0.0 ! ! D76 D(15,9,14,11) 9.0377 -DE/DX = 0.0 ! ! D77 D(12,9,15,10) 110.4624 -DE/DX = 0.0 ! ! D78 D(13,9,15,10) -128.3544 -DE/DX = 0.0 ! ! D79 D(14,9,15,10) -9.0348 -DE/DX = 0.0 ! ! D80 D(1,10,11,4) 0.0 -DE/DX = 0.0 ! ! D81 D(1,10,11,14) 115.1538 -DE/DX = 0.0 ! ! D82 D(1,10,11,17) -101.1828 -DE/DX = 0.0 ! ! D83 D(15,10,11,4) -115.149 -DE/DX = 0.0 ! ! D84 D(15,10,11,14) 0.0047 -DE/DX = 0.0 ! ! D85 D(15,10,11,17) 143.6682 -DE/DX = 0.0 ! ! D86 D(16,10,11,4) 101.1637 -DE/DX = 0.0 ! ! D87 D(16,10,11,14) -143.6825 -DE/DX = 0.0 ! ! D88 D(16,10,11,17) -0.0191 -DE/DX = 0.0 ! ! D89 D(1,10,15,9) -109.461 -DE/DX = 0.0 ! ! D90 D(11,10,15,9) 5.6402 -DE/DX = 0.0 ! ! D91 D(16,10,15,9) 154.4366 -DE/DX = 0.0 ! ! D92 D(4,11,14,9) 109.4618 -DE/DX = 0.0 ! ! D93 D(10,11,14,9) -5.6478 -DE/DX = 0.0 ! ! D94 D(17,11,14,9) -154.4229 -DE/DX = 0.0 ! ! D95 D(9,12,20,2) -72.5884 -DE/DX = 0.0 ! ! D96 D(22,12,20,2) 26.0652 -DE/DX = 0.0 ! ! D97 D(9,12,22,3) 72.5813 -DE/DX = 0.0 ! ! D98 D(20,12,22,3) -26.0703 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176115 1.364606 0.116395 2 6 0 0.729559 0.779215 1.440576 3 6 0 0.729626 -0.778943 1.440656 4 6 0 1.176057 -1.364447 0.116467 5 6 0 2.118401 -0.703840 -0.657052 6 6 0 2.118378 0.703916 -0.657115 7 1 0 2.683951 -1.244380 -1.413598 8 1 0 2.683913 1.244402 -1.413714 9 6 0 -2.431811 -0.000121 0.334796 10 6 0 -0.739860 0.694484 -0.998157 11 6 0 -0.739715 -0.694734 -0.998020 12 1 0 -2.264890 -0.000019 1.420701 13 1 0 -3.508448 -0.000187 0.119255 14 8 0 -1.823056 -1.148117 -0.248964 15 8 0 -1.823181 1.147866 -0.249138 16 1 0 -0.459894 1.344411 -1.810387 17 1 0 -0.459861 -1.344680 -1.810284 18 1 0 1.073791 -2.444627 0.022528 19 1 0 1.073759 2.444761 0.022285 20 1 0 -0.253333 1.183612 1.706278 21 1 0 1.419098 1.142098 2.215442 22 1 0 -0.253194 -1.183391 1.706532 23 1 0 1.419312 -1.141691 2.215450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.558871 1.558159 0.000000 4 C 2.729052 2.558889 1.515121 0.000000 5 C 2.400956 2.920339 2.516886 1.386631 0.000000 6 C 1.386611 2.516902 2.920299 2.400942 1.407756 7 H 3.379535 4.007605 3.490384 2.151572 1.088298 8 H 2.151543 3.490396 4.007567 3.379523 2.165176 9 C 3.863587 3.438659 3.438629 3.863387 4.709927 10 C 2.315653 2.848471 3.205960 3.025280 3.200205 11 C 3.025426 3.205938 2.848366 2.315335 2.878397 12 H 3.924783 3.094241 3.094228 3.924641 4.901598 13 H 4.879323 4.507112 4.507087 4.879119 5.723566 14 O 3.929667 3.617319 3.083389 3.029029 3.987355 15 O 3.029251 3.083426 3.617294 3.929479 4.373931 16 H 2.527731 3.507564 4.061142 3.704998 3.488999 17 H 3.705231 4.061249 3.507641 2.527645 2.896214 18 H 3.811763 3.538717 2.214506 1.089069 2.140882 19 H 1.089068 2.214513 3.538711 3.811745 3.386217 20 H 2.145648 1.095541 2.210970 3.326147 3.843556 21 H 2.124747 1.098893 2.183132 3.278343 3.485360 22 H 3.326221 2.210964 1.095538 2.145657 3.382449 23 H 3.278216 2.183133 1.098890 2.124741 2.988596 6 7 8 9 10 6 C 0.000000 7 H 2.165178 0.000000 8 H 1.088300 2.488782 0.000000 9 C 4.709966 5.547619 5.547680 0.000000 10 C 2.878528 3.956547 3.492466 2.263170 0.000000 11 C 3.200178 3.492321 3.956549 2.263199 1.389218 12 H 4.901621 5.837184 5.837220 1.098660 2.942605 13 H 5.723608 6.499497 6.499564 1.098001 3.065332 14 O 4.373959 4.656044 5.233885 1.424518 2.264902 15 O 3.987408 5.233836 4.656120 1.424529 1.392900 16 H 2.896163 4.091826 3.170311 3.209055 1.077267 17 H 3.489106 3.170327 4.091934 3.209017 2.212722 18 H 3.386207 2.468940 4.273665 4.285133 3.766317 19 H 2.140877 4.273668 2.468917 4.285339 2.719188 20 H 3.382417 4.925079 4.285494 2.833364 2.791043 21 H 2.988742 4.523833 3.844606 4.435200 3.897265 22 H 3.843580 4.285528 4.925110 2.833401 3.328453 23 H 3.485195 3.844456 4.523658 4.435222 4.284954 11 12 13 14 15 11 C 0.000000 12 H 2.942617 0.000000 13 H 3.065384 1.800055 0.000000 14 O 1.392935 2.073916 2.072167 0.000000 15 O 2.264927 2.073911 2.072165 2.295983 0.000000 16 H 2.212770 3.937694 3.850344 3.241751 2.081990 17 H 1.077275 3.937703 3.850281 2.081984 3.241697 18 H 2.718906 4.367813 5.194378 3.185337 4.623014 19 H 3.766449 4.367962 5.194593 4.623190 3.185571 20 H 3.328359 2.351360 3.809960 3.424027 2.507857 21 H 4.284946 3.937996 5.475356 4.672253 4.072660 22 H 2.791073 2.351381 3.810000 2.507922 3.424071 23 H 3.897122 3.938069 5.475389 4.072632 4.672261 16 17 18 19 20 16 H 0.000000 17 H 2.689090 0.000000 18 H 4.479796 2.630812 0.000000 19 H 2.630883 4.479973 4.889388 0.000000 20 H 3.526394 4.336026 4.214308 2.487469 0.000000 21 H 4.447341 5.091269 4.218140 2.574127 1.748713 22 H 4.336038 3.526573 2.487463 4.214378 2.367003 23 H 5.091118 4.447362 2.574089 4.218059 2.909301 21 22 23 21 H 0.000000 22 H 2.909201 0.000000 23 H 2.283789 1.748718 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 1.194119 1.364533 0.078063 2 6 0 0.792603 0.779238 1.416630 3 6 0 0.792558 -0.778921 1.416785 4 6 0 1.193864 -1.364520 0.078272 5 6 0 2.109531 -0.704020 -0.726737 6 6 0 2.109610 0.703736 -0.726868 7 1 0 2.649107 -1.244637 -1.501968 8 1 0 2.649248 1.244144 -1.502205 9 6 0 -2.404445 0.000086 0.418541 10 6 0 -0.758536 0.694502 -0.970958 11 6 0 -0.758488 -0.694715 -0.970757 12 1 0 -2.200860 0.000227 1.498174 13 1 0 -3.487762 0.000091 0.239571 14 8 0 -1.815885 -1.147982 -0.185435 15 8 0 -1.815847 1.148001 -0.185717 16 1 0 -0.506178 1.344370 -1.792232 17 1 0 -0.506339 -1.344720 -1.791997 18 1 0 1.088398 -2.444697 -0.012099 19 1 0 1.088715 2.444692 -0.012582 20 1 0 -0.180702 1.183721 1.715433 21 1 0 1.508004 1.142105 2.167693 22 1 0 -0.180728 -1.183283 1.715799 23 1 0 1.508052 -1.141684 2.167806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100539 1.0126959 0.9486301 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66108 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30953 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 2 2S -0.00015 0.00001 0.00012 -0.00041 0.00085 3 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 4 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 5 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 6 3S 0.00112 -0.00024 -0.00079 0.00149 -0.00369 7 3PX 0.00007 0.00011 0.00019 -0.00090 0.00076 8 3PY -0.00046 0.00016 0.00067 -0.00037 0.00137 9 3PZ -0.00013 -0.00020 -0.00037 0.00000 0.00002 10 4XX 0.00003 0.00001 0.00004 -0.00005 0.00013 11 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 12 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 13 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 14 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 15 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 16 2 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 17 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 18 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 19 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 20 2PZ -0.00003 0.00000 0.00000 0.00020 -0.00027 21 3S -0.00010 0.00048 0.00051 -0.00023 -0.00029 22 3PX -0.00010 -0.00007 -0.00002 -0.00054 0.00141 23 3PY 0.00019 -0.00004 0.00001 -0.00019 0.00084 24 3PZ 0.00041 -0.00020 -0.00041 -0.00027 0.00056 25 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 26 4YY -0.00001 -0.00001 -0.00002 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0.00004 -0.00011 -0.00022 47 2S 0.00006 -0.00014 0.00012 -0.00041 -0.00085 48 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 49 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 50 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 51 3S -0.00057 0.00100 -0.00079 0.00147 0.00369 52 3PX 0.00008 0.00010 0.00019 -0.00090 -0.00076 53 3PY -0.00029 0.00039 -0.00067 0.00036 0.00137 54 3PZ -0.00015 -0.00018 -0.00037 0.00000 -0.00002 55 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 56 4YY 0.00000 -0.00002 0.00004 -0.00020 -0.00028 57 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 58 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 59 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 60 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 61 5 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 62 2S -0.00004 0.00010 -0.00007 -0.00010 -0.00006 63 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 64 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 65 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 66 3S 0.00056 -0.00103 0.00019 0.00041 -0.00110 67 3PX -0.00024 0.00040 -0.00024 0.00002 0.00054 68 3PY 0.00026 -0.00006 0.00025 -0.00017 -0.00035 69 3PZ 0.00019 -0.00021 0.00019 -0.00007 -0.00056 70 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 71 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 72 4ZZ -0.00001 0.00004 -0.00003 -0.00007 -0.00004 73 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 74 4XZ -0.00001 0.00002 -0.00002 0.00000 -0.00001 75 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 76 6 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 77 2S 0.00011 -0.00001 -0.00007 -0.00010 0.00006 78 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 79 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 80 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 81 3S -0.00115 0.00022 0.00019 0.00040 0.00110 82 3PX 0.00045 -0.00011 -0.00024 0.00002 -0.00054 83 3PY 0.00013 -0.00023 -0.00025 0.00017 -0.00035 84 3PZ -0.00026 0.00011 0.00019 -0.00007 0.00056 85 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 86 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 87 4ZZ 0.00004 0.00001 -0.00003 -0.00007 0.00004 88 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 89 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 90 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 91 7 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 92 2S 0.00009 -0.00005 0.00012 -0.00020 -0.00028 93 8 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 94 2S -0.00007 0.00007 0.00012 -0.00020 0.00028 95 9 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 96 2S 0.00021 0.00028 0.04864 -0.00058 0.00000 97 2PX 0.00009 0.00013 0.00077 0.00008 0.00000 98 2PY 0.00034 -0.00025 0.00000 0.00000 0.00008 99 2PZ -0.00012 -0.00017 -0.00066 -0.00010 0.00000 100 3S -0.00168 -0.00231 -0.01350 0.00274 0.00001 101 3PX -0.00025 -0.00034 -0.00060 0.00136 0.00000 102 3PY -0.00092 0.00067 0.00000 0.00000 0.00025 103 3PZ 0.00034 0.00047 -0.00001 -0.00099 0.00000 104 4XX 0.00005 0.00007 -0.00875 0.00007 0.00000 105 4YY 0.00023 0.00031 -0.00875 0.00003 0.00000 106 4ZZ 0.00006 0.00008 -0.00878 0.00002 0.00000 107 4XY 0.00011 -0.00008 0.00000 0.00000 -0.00002 108 4XZ -0.00006 -0.00008 -0.00006 -0.00025 0.00000 109 4YZ -0.00013 0.00010 0.00000 0.00000 0.00003 110 10 C 1S 0.00001 -0.00001 -0.00012 0.70335 -0.70105 111 2S 0.00029 0.00011 -0.00038 0.03467 -0.03554 112 2PX -0.00026 0.00000 -0.00006 -0.00041 0.00036 113 2PY 0.00015 0.00004 0.00014 0.00024 0.00010 114 2PZ 0.00021 0.00000 0.00002 0.00060 -0.00067 115 3S -0.00226 -0.00008 0.00089 -0.00719 0.01898 116 3PX 0.00108 -0.00023 -0.00066 -0.00005 -0.00024 117 3PY -0.00062 -0.00015 -0.00057 -0.00046 -0.00480 118 3PZ -0.00092 0.00029 0.00080 -0.00081 0.00264 119 4XX 0.00012 -0.00002 0.00007 -0.00640 0.00610 120 4YY 0.00012 -0.00009 -0.00003 -0.00646 0.00588 121 4ZZ 0.00006 -0.00003 -0.00003 -0.00636 0.00603 122 4XY -0.00007 -0.00003 0.00004 -0.00009 -0.00002 123 4XZ -0.00007 0.00000 -0.00018 -0.00019 0.00019 124 4YZ 0.00006 0.00004 0.00000 -0.00007 0.00001 125 11 C 1S -0.00001 0.00001 -0.00012 0.70071 0.70369 126 2S 0.00001 0.00031 -0.00038 0.03453 0.03567 127 2PX 0.00008 -0.00025 -0.00006 -0.00041 -0.00036 128 2PY 0.00000 -0.00015 -0.00014 -0.00024 0.00010 129 2PZ -0.00006 0.00020 0.00002 0.00060 0.00067 130 3S 0.00062 -0.00217 0.00089 -0.00712 -0.01901 131 3PX -0.00055 0.00096 -0.00066 -0.00005 0.00024 132 3PY -0.00005 0.00064 0.00057 0.00048 -0.00480 133 3PZ 0.00056 -0.00079 0.00080 -0.00080 -0.00264 134 4XX -0.00005 0.00011 0.00007 -0.00638 -0.00612 135 4YY -0.00012 0.00008 -0.00003 -0.00644 -0.00591 136 4ZZ -0.00004 0.00005 -0.00003 -0.00634 -0.00606 137 4XY 0.00001 0.00008 -0.00004 0.00009 -0.00002 138 4XZ 0.00003 -0.00007 -0.00018 -0.00019 -0.00019 139 4YZ -0.00002 -0.00007 0.00000 0.00007 0.00001 140 12 H 1S 0.00007 0.00009 -0.00007 -0.00013 0.00000 141 2S 0.00010 0.00013 0.00276 -0.00005 0.00000 142 13 H 1S 0.00010 0.00014 -0.00018 -0.00007 0.00000 143 2S 0.00008 0.00011 0.00240 0.00015 0.00000 144 14 O 1S -0.15440 0.98062 -0.00007 -0.00003 -0.00014 145 2S -0.00394 0.02543 0.00001 0.00009 -0.00035 146 2PX -0.00004 0.00026 0.00009 -0.00008 -0.00006 147 2PY -0.00016 0.00087 0.00000 0.00004 -0.00003 148 2PZ 0.00003 -0.00009 -0.00006 0.00006 0.00002 149 3S -0.00224 0.01301 0.00114 0.00000 0.00352 150 3PX -0.00016 0.00033 -0.00053 0.00028 0.00045 151 3PY 0.00003 0.00039 -0.00039 -0.00072 0.00031 152 3PZ 0.00003 -0.00015 0.00039 -0.00014 0.00008 153 4XX 0.00130 -0.00812 -0.00010 -0.00015 -0.00038 154 4YY 0.00125 -0.00821 -0.00050 -0.00004 -0.00038 155 4ZZ 0.00130 -0.00812 -0.00002 -0.00008 -0.00034 156 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 157 4XZ 0.00001 0.00004 0.00020 0.00032 0.00037 158 4YZ 0.00000 -0.00002 -0.00020 0.00004 0.00013 159 15 O 1S 0.98062 0.15441 -0.00007 -0.00003 0.00014 160 2S 0.02541 0.00407 0.00001 0.00009 0.00035 161 2PX 0.00026 0.00004 0.00009 -0.00008 0.00006 162 2PY -0.00087 -0.00012 0.00000 -0.00004 -0.00003 163 2PZ -0.00010 0.00000 -0.00006 0.00006 -0.00002 164 3S 0.01307 0.00186 0.00114 0.00001 -0.00351 165 3PX 0.00037 -0.00005 -0.00053 0.00028 -0.00045 166 3PY 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0.00000 168 4XX 0.00000 0.00000 0.00000 -0.00294 0.00000 169 4YY 0.00000 0.00000 0.00000 -0.01283 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00452 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00004 -0.00001 -0.00014 -0.00308 -0.00017 175 2S -0.00058 -0.00012 -0.00326 -0.01369 0.00034 176 17 H 1S 0.00000 0.00000 0.00000 0.00001 0.00002 177 2S 0.00010 0.00014 -0.00001 0.00029 0.00085 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00002 0.00000 0.00026 0.00011 182 20 H 1S 0.00000 0.00000 0.00000 -0.00014 0.00000 183 2S 0.00058 0.00001 0.00128 0.00092 0.00353 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00004 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00001 -0.00001 0.00016 -0.00013 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 166 167 168 169 170 166 3PY 0.26980 167 3PZ 0.00000 0.30853 168 4XX 0.00000 0.00000 0.00104 169 4YY 0.00000 0.00000 -0.00011 0.00294 170 4ZZ 0.00000 0.00000 0.00001 -0.00008 0.00079 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00010 -0.00288 0.00003 0.00000 0.00008 175 2S -0.00030 -0.01158 0.00011 0.00015 0.00047 176 17 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 177 2S 0.00122 -0.00018 0.00000 0.00002 -0.00001 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00012 0.00001 -0.00001 0.00000 0.00000 182 20 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 183 2S 0.00007 0.00671 0.00000 -0.00008 0.00005 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00017 -0.00008 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 171 172 173 174 175 171 4XY 0.00161 172 4XZ 0.00000 0.00045 173 4YZ 0.00000 0.00000 0.00151 174 16 H 1S 0.00001 0.00006 0.00001 0.21549 175 2S 0.00002 0.00007 0.00004 0.10062 0.12397 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 177 2S 0.00000 0.00000 -0.00001 -0.00015 0.00011 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 181 2S 0.00000 0.00000 0.00000 -0.00011 -0.00016 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 183 2S 0.00000 0.00004 0.00000 0.00003 0.00048 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 -0.00006 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 17 H 1S 0.21549 177 2S 0.10063 0.12398 178 18 H 1S 0.00000 -0.00011 0.21714 179 2S -0.00011 -0.00016 0.11577 0.16496 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.21713 181 2S 0.00000 -0.00003 0.00000 0.00000 0.11577 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 -0.00005 0.00000 -0.00015 -0.00039 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 -0.00011 -0.00017 186 22 H 1S 0.00000 0.00001 -0.00001 -0.00027 0.00000 187 2S 0.00003 0.00048 -0.00039 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00015 0.00000 189 2S 0.00000 -0.00006 -0.00017 -0.00034 0.00000 181 182 183 184 185 181 2S 0.16496 182 20 H 1S -0.00027 0.21593 183 2S -0.00001 0.11187 0.16628 184 21 H 1S -0.00015 -0.00052 -0.00841 0.21529 185 2S -0.00034 -0.00818 -0.02546 0.11394 0.15894 186 22 H 1S 0.00000 -0.00003 -0.00165 0.00000 0.00039 187 2S -0.00015 -0.00165 -0.00907 0.00041 0.00361 188 23 H 1S 0.00000 0.00000 0.00041 -0.00005 -0.00202 189 2S -0.00011 0.00039 0.00361 -0.00202 -0.00836 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.11187 0.16628 188 23 H 1S -0.00052 -0.00841 0.21529 189 2S -0.00817 -0.02546 0.11394 0.15894 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70383 3 2PX 0.61234 4 2PY 0.72535 5 2PZ 0.68247 6 3S 0.59619 7 3PX 0.32771 8 3PY 0.24310 9 3PZ 0.25793 10 4XX -0.01515 11 4YY 0.01157 12 4ZZ -0.00535 13 4XY 0.00395 14 4XZ 0.00662 15 4YZ 0.00631 16 2 C 1S 1.99220 17 2S 0.68132 18 2PX 0.72499 19 2PY 0.68461 20 2PZ 0.69614 21 3S 0.58933 22 3PX 0.33283 23 3PY 0.27010 24 3PZ 0.28726 25 4XX 0.00505 26 4YY -0.00217 27 4ZZ -0.00062 28 4XY 0.00716 29 4XZ 0.00969 30 4YZ 0.00762 31 3 C 1S 1.99220 32 2S 0.68132 33 2PX 0.72499 34 2PY 0.68460 35 2PZ 0.69614 36 3S 0.58932 37 3PX 0.33283 38 3PY 0.27009 39 3PZ 0.28726 40 4XX 0.00505 41 4YY -0.00217 42 4ZZ -0.00062 43 4XY 0.00716 44 4XZ 0.00969 45 4YZ 0.00762 46 4 C 1S 1.99262 47 2S 0.70383 48 2PX 0.61234 49 2PY 0.72534 50 2PZ 0.68246 51 3S 0.59623 52 3PX 0.32768 53 3PY 0.24311 54 3PZ 0.25793 55 4XX -0.01515 56 4YY 0.01157 57 4ZZ -0.00535 58 4XY 0.00395 59 4XZ 0.00662 60 4YZ 0.00631 61 5 C 1S 1.99191 62 2S 0.70501 63 2PX 0.64894 64 2PY 0.74794 65 2PZ 0.68316 66 3S 0.50003 67 3PX 0.32197 68 3PY 0.20204 69 3PZ 0.30109 70 4XX -0.01176 71 4YY 0.00155 72 4ZZ -0.00528 73 4XY 0.00869 74 4XZ 0.00540 75 4YZ 0.00997 76 6 C 1S 1.99191 77 2S 0.70501 78 2PX 0.64893 79 2PY 0.74796 80 2PZ 0.68316 81 3S 0.50003 82 3PX 0.32199 83 3PY 0.20202 84 3PZ 0.30108 85 4XX -0.01177 86 4YY 0.00154 87 4ZZ -0.00527 88 4XY 0.00869 89 4XZ 0.00540 90 4YZ 0.00997 91 7 H 1S 0.53307 92 2S 0.35110 93 8 H 1S 0.53307 94 2S 0.35110 95 9 C 1S 1.99193 96 2S 0.70993 97 2PX 0.72993 98 2PY 0.53054 99 2PZ 0.72498 100 3S 0.45538 101 3PX 0.24758 102 3PY 0.09851 103 3PZ 0.23709 104 4XX 0.01406 105 4YY 0.00334 106 4ZZ 0.01373 107 4XY 0.01769 108 4XZ 0.00681 109 4YZ 0.01935 110 10 C 1S 1.99219 111 2S 0.70394 112 2PX 0.59317 113 2PY 0.75708 114 2PZ 0.65430 115 3S 0.49496 116 3PX 0.25387 117 3PY 0.17398 118 3PZ 0.26761 119 4XX -0.00743 120 4YY 0.00526 121 4ZZ -0.00002 122 4XY 0.01112 123 4XZ 0.01090 124 4YZ 0.01425 125 11 C 1S 1.99219 126 2S 0.70394 127 2PX 0.59316 128 2PY 0.75709 129 2PZ 0.65429 130 3S 0.49500 131 3PX 0.25387 132 3PY 0.17400 133 3PZ 0.26760 134 4XX -0.00742 135 4YY 0.00527 136 4ZZ -0.00003 137 4XY 0.01112 138 4XZ 0.01091 139 4YZ 0.01425 140 12 H 1S 0.54160 141 2S 0.31780 142 13 H 1S 0.54013 143 2S 0.30934 144 14 O 1S 1.99234 145 2S 0.89932 146 2PX 0.93692 147 2PY 0.96351 148 2PZ 1.01242 149 3S 1.00629 150 3PX 0.52120 151 3PY 0.55961 152 3PZ 0.56887 153 4XX 0.00128 154 4YY -0.00122 155 4ZZ -0.00485 156 4XY 0.00766 157 4XZ 0.00371 158 4YZ 0.00695 159 15 O 1S 1.99234 160 2S 0.89932 161 2PX 0.93693 162 2PY 0.96354 163 2PZ 1.01238 164 3S 1.00628 165 3PX 0.52120 166 3PY 0.55963 167 3PZ 0.56883 168 4XX 0.00128 169 4YY -0.00122 170 4ZZ -0.00484 171 4XY 0.00766 172 4XZ 0.00371 173 4YZ 0.00695 174 16 H 1S 0.52971 175 2S 0.30213 176 17 H 1S 0.52971 177 2S 0.30213 178 18 H 1S 0.53359 179 2S 0.34361 180 19 H 1S 0.53359 181 2S 0.34361 182 20 H 1S 0.53199 183 2S 0.32148 184 21 H 1S 0.52953 185 2S 0.32410 186 22 H 1S 0.53199 187 2S 0.32148 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999270 0.374488 -0.033027 -0.022705 -0.043954 0.553398 2 C 0.374488 5.060545 0.333676 -0.033026 -0.031229 -0.023526 3 C -0.033027 0.333676 5.060554 0.374477 -0.023522 -0.031230 4 C -0.022705 -0.033026 0.374477 4.999310 0.553347 -0.043946 5 C -0.043954 -0.031229 -0.023522 0.553347 4.906321 0.509958 6 C 0.553398 -0.023526 -0.031230 -0.043946 0.509958 4.906224 7 H 0.006076 -0.000156 0.005698 -0.052127 0.367133 -0.051747 8 H -0.052127 0.005698 -0.000156 0.006076 -0.051751 0.367130 9 C 0.000261 -0.000445 -0.000444 0.000261 -0.000126 -0.000126 10 C 0.109680 -0.004117 -0.014423 -0.006325 -0.022842 -0.016886 11 C -0.006323 -0.014416 -0.004130 0.109717 -0.016917 -0.022834 12 H 0.000713 0.000523 0.000522 0.000713 -0.000061 -0.000061 13 H -0.000074 0.000065 0.000065 -0.000074 0.000006 0.000006 14 O -0.000388 0.000320 -0.004492 -0.010801 0.000581 0.000474 15 O -0.010799 -0.004493 0.000321 -0.000389 0.000474 0.000580 16 H -0.018632 0.000461 0.000286 0.001041 0.002108 -0.004215 17 H 0.001042 0.000286 0.000462 -0.018647 -0.004215 0.002107 18 H 0.000137 0.005215 -0.051197 0.361914 -0.042416 0.007379 19 H 0.361916 -0.051198 0.005215 0.000137 0.007379 -0.042415 20 H -0.033808 0.352749 -0.027673 0.001388 0.001073 0.003493 21 H -0.039441 0.375828 -0.034064 0.002385 0.001688 -0.005865 22 H 0.001389 -0.027674 0.352752 -0.033809 0.003495 0.001073 23 H 0.002383 -0.034062 0.375825 -0.039439 -0.005868 0.001689 7 8 9 10 11 12 1 C 0.006076 -0.052127 0.000261 0.109680 -0.006323 0.000713 2 C -0.000156 0.005698 -0.000445 -0.004117 -0.014416 0.000523 3 C 0.005698 -0.000156 -0.000444 -0.014423 -0.004130 0.000522 4 C -0.052127 0.006076 0.000261 -0.006325 0.109717 0.000713 5 C 0.367133 -0.051751 -0.000126 -0.022842 -0.016917 -0.000061 6 C -0.051747 0.367130 -0.000126 -0.016886 -0.022834 -0.000061 7 H 0.624214 -0.007408 0.000000 -0.000074 0.000631 0.000000 8 H -0.007408 0.624218 0.000000 0.000631 -0.000074 0.000000 9 C 0.000000 0.000000 4.669087 -0.058169 -0.058172 0.360629 10 C -0.000074 0.000631 -0.058169 4.923693 0.490187 0.004886 11 C 0.000631 -0.000074 -0.058172 0.490187 4.923730 0.004884 12 H 0.000000 0.000000 0.360629 0.004886 0.004884 0.665402 13 H 0.000000 0.000000 0.366201 0.003980 0.003981 -0.072749 14 O -0.000014 0.000001 0.255642 -0.039161 0.230621 -0.050905 15 O 0.000001 -0.000014 0.255627 0.230639 -0.039162 -0.050905 16 H 0.000020 0.000298 0.005649 0.381023 -0.042182 -0.000393 17 H 0.000298 0.000020 0.005648 -0.042180 0.381024 -0.000394 18 H -0.007993 -0.000145 -0.000038 0.001100 -0.008909 0.000009 19 H -0.000145 -0.007994 -0.000038 -0.008904 0.001099 0.000009 20 H 0.000017 -0.000199 -0.000290 -0.010504 0.000554 -0.001799 21 H -0.000001 -0.000050 -0.000014 0.002064 0.000341 0.000088 22 H -0.000199 0.000017 -0.000290 0.000554 -0.010498 -0.001798 23 H -0.000050 -0.000001 -0.000014 0.000341 0.002065 0.000088 13 14 15 16 17 18 1 C -0.000074 -0.000388 -0.010799 -0.018632 0.001042 0.000137 2 C 0.000065 0.000320 -0.004493 0.000461 0.000286 0.005215 3 C 0.000065 -0.004492 0.000321 0.000286 0.000462 -0.051197 4 C -0.000074 -0.010801 -0.000389 0.001041 -0.018647 0.361914 5 C 0.000006 0.000581 0.000474 0.002108 -0.004215 -0.042416 6 C 0.000006 0.000474 0.000580 -0.004215 0.002107 0.007379 7 H 0.000000 -0.000014 0.000001 0.000020 0.000298 -0.007993 8 H 0.000000 0.000001 -0.000014 0.000298 0.000020 -0.000145 9 C 0.366201 0.255642 0.255627 0.005649 0.005648 -0.000038 10 C 0.003980 -0.039161 0.230639 0.381023 -0.042180 0.001100 11 C 0.003981 0.230621 -0.039162 -0.042182 0.381024 -0.008909 12 H -0.072749 -0.050905 -0.050905 -0.000393 -0.000394 0.000009 13 H 0.618338 -0.035479 -0.035477 0.000082 0.000082 0.000000 14 O -0.035479 8.190610 -0.042474 0.002500 -0.036734 0.000524 15 O -0.035477 -0.042474 8.190581 -0.036733 0.002500 -0.000011 16 H 0.000082 0.002500 -0.036733 0.540710 -0.000192 -0.000034 17 H 0.000082 -0.036734 0.002500 -0.000192 0.540734 -0.000381 18 H 0.000000 0.000524 -0.000011 -0.000034 -0.000381 0.613631 19 H 0.000000 -0.000011 0.000524 -0.000379 -0.000034 -0.000004 20 H 0.000259 0.000123 0.013073 0.000522 -0.000050 -0.000156 21 H -0.000002 -0.000028 0.000029 -0.000059 0.000003 -0.000112 22 H 0.000258 0.013070 0.000123 -0.000050 0.000522 -0.000666 23 H -0.000002 0.000029 -0.000028 0.000003 -0.000059 -0.000656 19 20 21 22 23 1 C 0.361916 -0.033808 -0.039441 0.001389 0.002383 2 C -0.051198 0.352749 0.375828 -0.027674 -0.034062 3 C 0.005215 -0.027673 -0.034064 0.352752 0.375825 4 C 0.000137 0.001388 0.002385 -0.033809 -0.039439 5 C 0.007379 0.001073 0.001688 0.003495 -0.005868 6 C -0.042415 0.003493 -0.005865 0.001073 0.001689 7 H -0.000145 0.000017 -0.000001 -0.000199 -0.000050 8 H -0.007994 -0.000199 -0.000050 0.000017 -0.000001 9 C -0.000038 -0.000290 -0.000014 -0.000290 -0.000014 10 C -0.008904 -0.010504 0.002064 0.000554 0.000341 11 C 0.001099 0.000554 0.000341 -0.010498 0.002065 12 H 0.000009 -0.001799 0.000088 -0.001798 0.000088 13 H 0.000000 0.000259 -0.000002 0.000258 -0.000002 14 O -0.000011 0.000123 -0.000028 0.013070 0.000029 15 O 0.000524 0.013073 0.000029 0.000123 -0.000028 16 H -0.000379 0.000522 -0.000059 -0.000050 0.000003 17 H -0.000034 -0.000050 0.000003 0.000522 -0.000059 18 H -0.000004 -0.000156 -0.000112 -0.000666 -0.000656 19 H 0.613630 -0.000666 -0.000656 -0.000156 -0.000112 20 H -0.000666 0.605947 -0.042574 -0.012410 0.004406 21 H -0.000656 -0.042574 0.602108 0.004405 -0.012450 22 H -0.000156 -0.012410 0.004405 0.605940 -0.042571 23 H -0.000112 0.004406 -0.012450 -0.042571 0.602105 Mulliken charges: 1 1 C -0.149476 2 C -0.285513 3 C -0.285497 4 C -0.149478 5 C -0.110662 6 C -0.110660 7 H 0.115826 8 H 0.115827 9 C 0.199161 10 C 0.074808 11 C 0.074784 12 H 0.140602 13 H 0.150533 14 O -0.474007 15 O -0.473988 16 H 0.168166 17 H 0.168159 18 H 0.122808 19 H 0.122805 20 H 0.146525 21 H 0.146376 22 H 0.146523 23 H 0.146377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026671 2 C 0.007389 3 C 0.007403 4 C -0.026670 5 C 0.005163 6 C 0.005167 9 C 0.490296 10 C 0.242974 11 C 0.242943 14 O -0.474007 15 O -0.473988 Electronic spatial extent (au): = 1462.9349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2918 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0588 YY= -66.2586 ZZ= -61.0978 XY= -0.0004 XZ= -2.5914 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5871 YY= -1.7869 ZZ= 3.3739 XY= -0.0004 XZ= -2.5914 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3437 YYY= -0.0012 ZZZ= -4.5869 XYY= 4.5873 XXY= 0.0019 XXZ= 2.3254 XZZ= -4.2952 YZZ= 0.0007 YYZ= -4.6289 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3982 YYYY= -454.0304 ZZZZ= -400.8074 XXXY= -0.0046 XXXZ= -25.2350 YYYX= 0.0003 YYYZ= 0.0004 ZZZX= 1.4110 ZZZY= -0.0028 XXYY= -270.3233 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0028 YYXZ= -2.4751 ZZXY= 0.0007 N-N= 6.505230819731D+02 E-N=-2.466014723353D+03 KE= 4.958563036265D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176840 29.026241 2 O -19.176827 29.026268 3 O -10.292309 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186434 15.889930 7 O -10.186412 15.884586 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107127 2.296509 13 O -1.013173 2.785702 14 O -0.829084 1.400511 15 O -0.765898 1.721634 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895180 19 O -0.614510 1.756408 20 O -0.603977 1.457277 21 O -0.584675 1.408520 22 O -0.532358 1.336068 23 O -0.511508 1.178771 24 O -0.494175 0.996073 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142280 28 O -0.441061 1.574434 29 O -0.405576 1.357472 30 O -0.397902 1.212948 31 O -0.389630 1.719076 32 O -0.384144 1.292318 33 O -0.373263 1.574647 34 O -0.355250 2.367325 35 O -0.348812 1.413688 36 O -0.328576 1.796847 37 O -0.319424 1.469886 38 O -0.317079 1.391340 39 O -0.286252 1.368564 40 O -0.198000 1.279604 41 O -0.185601 1.798688 42 V -0.006977 1.479618 43 V 0.010181 1.673668 44 V 0.083770 0.939881 45 V 0.112319 0.984343 46 V 0.119120 1.771696 47 V 0.122465 1.841710 48 V 0.123158 1.000073 49 V 0.135169 1.073534 50 V 0.144246 1.535746 51 V 0.145263 1.041249 52 V 0.163925 1.653024 53 V 0.171447 1.388933 54 V 0.177644 1.367556 55 V 0.192704 1.270970 56 V 0.197722 2.353049 57 V 0.203004 1.219677 58 V 0.228817 1.314920 59 V 0.236115 1.143412 60 V 0.242696 1.411949 61 V 0.249130 1.439855 62 V 0.304400 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752512 65 V 0.370111 2.525420 66 V 0.432155 1.929601 67 V 0.473978 1.814195 68 V 0.477945 1.842599 69 V 0.491399 1.615906 70 V 0.508274 2.036077 71 V 0.523157 2.095890 72 V 0.546507 2.522739 73 V 0.547872 1.755657 74 V 0.548669 2.108017 75 V 0.568898 2.371423 76 V 0.579354 2.171809 77 V 0.607445 2.323657 78 V 0.613359 1.951015 79 V 0.618222 1.942365 80 V 0.636316 2.359058 81 V 0.663101 2.521637 82 V 0.678638 2.532032 83 V 0.712839 2.399721 84 V 0.722948 2.418589 85 V 0.740949 2.512550 86 V 0.751915 2.579596 87 V 0.775340 2.174020 88 V 0.795756 2.393442 89 V 0.798762 2.614822 90 V 0.810664 2.533600 91 V 0.828479 2.500890 92 V 0.841999 2.285403 93 V 0.854436 2.766162 94 V 0.864518 2.706306 95 V 0.880618 2.597227 96 V 0.884470 2.488887 97 V 0.885196 2.711228 98 V 0.887090 2.868014 99 V 0.898057 2.577367 100 V 0.913804 2.700585 101 V 0.937174 2.656077 102 V 0.940279 2.589285 103 V 0.951222 2.714837 104 V 1.007967 2.256238 105 V 1.014397 2.335499 106 V 1.022971 2.836239 107 V 1.027194 2.465780 108 V 1.092048 3.076246 109 V 1.099177 2.655289 110 V 1.114142 2.822373 111 V 1.149190 2.615963 112 V 1.151812 2.999928 113 V 1.189382 2.470832 114 V 1.204061 2.547927 115 V 1.251296 2.394828 116 V 1.264441 2.522733 117 V 1.367271 2.620178 118 V 1.370433 2.851944 119 V 1.398344 2.557564 120 V 1.427150 2.655762 121 V 1.432168 2.569782 122 V 1.438605 2.643359 123 V 1.475734 2.604473 124 V 1.492053 2.727508 125 V 1.526436 2.731792 126 V 1.585304 2.729155 127 V 1.639972 2.848219 128 V 1.661075 2.867757 129 V 1.720402 2.847887 130 V 1.723417 2.955731 131 V 1.758449 2.889989 132 V 1.770896 3.084119 133 V 1.794201 3.089680 134 V 1.859997 3.080302 135 V 1.877741 3.223162 136 V 1.885293 3.368959 137 V 1.908433 3.243752 138 V 1.935590 3.247650 139 V 1.958243 3.420358 140 V 1.976492 3.549545 141 V 1.978283 3.712795 142 V 1.981005 3.537118 143 V 2.000547 3.502638 144 V 2.019345 3.666145 145 V 2.041531 3.521296 146 V 2.088856 3.490863 147 V 2.120257 3.689692 148 V 2.140783 3.517684 149 V 2.160259 3.640880 150 V 2.230033 3.505807 151 V 2.254890 3.549564 152 V 2.262091 3.557701 153 V 2.279794 3.600084 154 V 2.291936 3.680194 155 V 2.309527 3.817475 156 V 2.318516 3.601864 157 V 2.371179 3.779069 158 V 2.401492 3.844877 159 V 2.434363 3.875180 160 V 2.448046 3.771092 161 V 2.451423 3.854437 162 V 2.484061 3.927444 163 V 2.522271 3.909356 164 V 2.545400 4.007251 165 V 2.598870 4.362493 166 V 2.627362 4.427681 167 V 2.645162 4.262093 168 V 2.675714 4.223318 169 V 2.692961 4.304413 170 V 2.694418 4.369134 171 V 2.736160 4.291608 172 V 2.765835 4.302921 173 V 2.803849 4.577477 174 V 2.866823 4.485871 175 V 2.879871 4.651802 176 V 2.944552 4.768071 177 V 3.105785 4.916533 178 V 3.131141 4.838647 179 V 4.006179 10.862384 180 V 4.105676 10.794419 181 V 4.127678 10.147677 182 V 4.252013 10.394778 183 V 4.268109 10.249966 184 V 4.362042 10.479335 185 V 4.370213 10.258817 186 V 4.448552 10.340460 187 V 4.489377 10.367798 188 V 4.649643 10.705346 189 V 4.874502 11.552503 Total kinetic energy from orbitals= 4.958563036265D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RB3LYP|6-31G(d)|C9H12O2|AS6115|21-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||exo TS opt B3LYP||0,1|C ,1.176114607,1.3646055765,0.1163954885|C,0.7295588454,0.7792153804,1.4 405758934|C,0.7296255109,-0.7789433364,1.4406557801|C,1.1760567114,-1. 3644466993,0.1164671908|C,2.1184006637,-0.7038401438,-0.6570520955|C,2 .1183784817,0.7039159058,-0.6571145295|H,2.6839506112,-1.2443800749,-1 .4135982362|H,2.6839132238,1.244401585,-1.4137135505|C,-2.4318109654,- 0.0001212714,0.3347955669|C,-0.7398596086,0.6944837992,-0.998156946|C, -0.7397151628,-0.6947337303,-0.9980196699|H,-2.264890081,-0.0000186622 ,1.420701021|H,-3.5084483292,-0.0001870613,0.1192552968|O,-1.823056021 6,-1.1481167292,-0.248964255|O,-1.8231806046,1.1478661152,-0.249137627 1|H,-0.4598935528,1.3444109196,-1.8103873963|H,-0.4598610288,-1.344679 5514,-1.8102841394|H,1.0737911603,-2.4446269751,0.0225279173|H,1.07375 86725,2.4447612422,0.022284707|H,-0.2533333133,1.1836119781,1.70627756 24|H,1.4190979157,1.1420980478,2.2154423223|H,-0.2531942216,-1.1833913 455,1.706531721|H,1.4193124862,-1.1416909689,2.2154499779||Version=EM6 4W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=8.258e-009|RMSF=1.409e-005 |Dipole=-0.1114183,0.000046,-0.1023527|Quadrupole=-1.0453452,-1.328495 3,2.3738406,-0.0001945,-2.0470338,0.0000619|PG=C01 [X(C9H12O2)]||@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 17 minutes 8.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 15:06:32 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\exo TS opt B3LYP.chk" ---------------- exo TS opt B3LYP ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.176114607,1.3646055765,0.1163954885 C,0,0.7295588454,0.7792153804,1.4405758934 C,0,0.7296255109,-0.7789433364,1.4406557801 C,0,1.1760567114,-1.3644466993,0.1164671908 C,0,2.1184006637,-0.7038401438,-0.6570520955 C,0,2.1183784817,0.7039159058,-0.6571145295 H,0,2.6839506112,-1.2443800749,-1.4135982362 H,0,2.6839132238,1.244401585,-1.4137135505 C,0,-2.4318109654,-0.0001212714,0.3347955669 C,0,-0.7398596086,0.6944837992,-0.998156946 C,0,-0.7397151628,-0.6947337303,-0.9980196699 H,0,-2.264890081,-0.0000186622,1.420701021 H,0,-3.5084483292,-0.0001870613,0.1192552968 O,0,-1.8230560216,-1.1481167292,-0.248964255 O,0,-1.8231806046,1.1478661152,-0.2491376271 H,0,-0.4598935528,1.3444109196,-1.8103873963 H,0,-0.4598610288,-1.3446795514,-1.8102841394 H,0,1.0737911603,-2.4446269751,0.0225279173 H,0,1.0737586725,2.4447612422,0.022284707 H,0,-0.2533333133,1.1836119781,1.7062775624 H,0,1.4190979157,1.1420980478,2.2154423223 H,0,-0.2531942216,-1.1833913455,1.706531721 H,0,1.4193124862,-1.1416909689,2.2154499779 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,10) 2.3157 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5582 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0955 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.0955 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3866 calculate D2E/DX2 analytically ! ! R12 R(4,11) 2.3153 calculate D2E/DX2 analytically ! ! R13 R(4,18) 1.0891 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4078 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0987 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.098 calculate D2E/DX2 analytically ! ! R19 R(9,14) 1.4245 calculate D2E/DX2 analytically ! ! R20 R(9,15) 1.4245 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3892 calculate D2E/DX2 analytically ! ! R22 R(10,15) 1.3929 calculate D2E/DX2 analytically ! ! R23 R(10,16) 1.0773 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3929 calculate D2E/DX2 analytically ! ! R25 R(11,17) 1.0773 calculate D2E/DX2 analytically ! ! R26 R(12,20) 2.3514 calculate D2E/DX2 analytically ! ! R27 R(12,22) 2.3514 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2474 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 93.726 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 115.533 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 98.9674 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 119.225 calculate D2E/DX2 analytically ! ! A6 A(10,1,19) 99.652 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.7308 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 109.4982 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 107.6827 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 111.6635 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.2786 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 105.6673 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.7312 calculate D2E/DX2 analytically ! ! A14 A(2,3,22) 111.6633 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 109.2789 calculate D2E/DX2 analytically ! ! A16 A(4,3,22) 109.4981 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 107.6814 calculate D2E/DX2 analytically ! ! A18 A(22,3,23) 105.6682 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 120.2438 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 93.7332 calculate D2E/DX2 analytically ! ! A21 A(3,4,18) 115.5313 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 98.9745 calculate D2E/DX2 analytically ! ! A23 A(5,4,18) 119.2237 calculate D2E/DX2 analytically ! ! A24 A(11,4,18) 99.6526 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 118.4522 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 120.2866 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 119.7793 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.4547 calculate D2E/DX2 analytically ! ! A29 A(1,6,8) 120.2855 calculate D2E/DX2 analytically ! ! A30 A(5,6,8) 119.779 calculate D2E/DX2 analytically ! ! A31 A(12,9,13) 110.0597 calculate D2E/DX2 analytically ! ! A32 A(12,9,14) 109.8882 calculate D2E/DX2 analytically ! ! A33 A(12,9,15) 109.887 calculate D2E/DX2 analytically ! ! A34 A(13,9,14) 109.7876 calculate D2E/DX2 analytically ! ! A35 A(13,9,15) 109.7866 calculate D2E/DX2 analytically ! ! A36 A(14,9,15) 107.3901 calculate D2E/DX2 analytically ! ! A37 A(1,10,11) 106.8133 calculate D2E/DX2 analytically ! ! A38 A(1,10,15) 106.8874 calculate D2E/DX2 analytically ! ! A39 A(1,10,16) 88.4687 calculate D2E/DX2 analytically ! ! A40 A(11,10,15) 108.9973 calculate D2E/DX2 analytically ! ! A41 A(11,10,16) 127.1108 calculate D2E/DX2 analytically ! ! A42 A(15,10,16) 114.2797 calculate D2E/DX2 analytically ! ! A43 A(4,11,10) 106.8211 calculate D2E/DX2 analytically ! ! A44 A(4,11,14) 106.8896 calculate D2E/DX2 analytically ! ! A45 A(4,11,17) 88.4802 calculate D2E/DX2 analytically ! ! A46 A(10,11,14) 108.9934 calculate D2E/DX2 analytically ! ! A47 A(10,11,17) 127.1049 calculate D2E/DX2 analytically ! ! A48 A(14,11,17) 114.276 calculate D2E/DX2 analytically ! ! A49 A(9,12,20) 104.4813 calculate D2E/DX2 analytically ! ! A50 A(9,12,22) 104.4825 calculate D2E/DX2 analytically ! ! A51 A(20,12,22) 60.4403 calculate D2E/DX2 analytically ! ! A52 A(9,14,11) 106.8833 calculate D2E/DX2 analytically ! ! A53 A(9,15,10) 106.8826 calculate D2E/DX2 analytically ! ! A54 A(2,20,12) 123.5217 calculate D2E/DX2 analytically ! ! A55 A(3,22,12) 123.5193 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -32.615 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) -157.5698 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) 88.0008 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 70.0232 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,20) -54.9316 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,21) -169.361 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 172.5745 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,20) 47.6196 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,21) -66.8098 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 34.4344 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -159.4755 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -65.2473 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,8) 100.8428 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,5) -171.6734 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) -5.5833 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,11) -64.8991 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,15) 51.6599 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,16) 166.6057 calculate D2E/DX2 analytically ! ! D19 D(6,1,10,11) 56.5221 calculate D2E/DX2 analytically ! ! D20 D(6,1,10,15) 173.0811 calculate D2E/DX2 analytically ! ! D21 D(6,1,10,16) -71.9731 calculate D2E/DX2 analytically ! ! D22 D(19,1,10,11) 178.4072 calculate D2E/DX2 analytically ! ! D23 D(19,1,10,15) -65.0338 calculate D2E/DX2 analytically ! ! D24 D(19,1,10,16) 49.9119 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0077 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,22) -123.7733 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,23) 119.6888 calculate D2E/DX2 analytically ! ! D28 D(20,2,3,4) 123.7578 calculate D2E/DX2 analytically ! ! D29 D(20,2,3,22) -0.0078 calculate D2E/DX2 analytically ! ! D30 D(20,2,3,23) -116.5457 calculate D2E/DX2 analytically ! ! D31 D(21,2,3,4) -119.7053 calculate D2E/DX2 analytically ! ! D32 D(21,2,3,22) 116.5291 calculate D2E/DX2 analytically ! ! D33 D(21,2,3,23) -0.0088 calculate D2E/DX2 analytically ! ! D34 D(1,2,20,12) 101.4614 calculate D2E/DX2 analytically ! ! D35 D(3,2,20,12) -24.1094 calculate D2E/DX2 analytically ! ! D36 D(21,2,20,12) -142.819 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 32.6294 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,11) -70.0209 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,18) -172.5761 calculate D2E/DX2 analytically ! ! D40 D(22,3,4,5) 157.5842 calculate D2E/DX2 analytically ! ! D41 D(22,3,4,11) 54.934 calculate D2E/DX2 analytically ! ! D42 D(22,3,4,18) -47.6212 calculate D2E/DX2 analytically ! ! D43 D(23,3,4,5) -87.9861 calculate D2E/DX2 analytically ! ! D44 D(23,3,4,11) 169.3637 calculate D2E/DX2 analytically ! ! D45 D(23,3,4,18) 66.8085 calculate D2E/DX2 analytically ! ! D46 D(2,3,22,12) 24.121 calculate D2E/DX2 analytically ! ! D47 D(4,3,22,12) -101.4501 calculate D2E/DX2 analytically ! ! D48 D(23,3,22,12) 142.8313 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -34.4452 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,7) 159.4696 calculate D2E/DX2 analytically ! ! D51 D(11,4,5,6) 65.2486 calculate D2E/DX2 analytically ! ! D52 D(11,4,5,7) -100.8367 calculate D2E/DX2 analytically ! ! D53 D(18,4,5,6) 171.6794 calculate D2E/DX2 analytically ! ! D54 D(18,4,5,7) 5.5941 calculate D2E/DX2 analytically ! ! D55 D(3,4,11,10) 64.8974 calculate D2E/DX2 analytically ! ! D56 D(3,4,11,14) -51.662 calculate D2E/DX2 analytically ! ! D57 D(3,4,11,17) -166.6078 calculate D2E/DX2 analytically ! ! D58 D(5,4,11,10) -56.5229 calculate D2E/DX2 analytically ! ! D59 D(5,4,11,14) -173.0824 calculate D2E/DX2 analytically ! ! D60 D(5,4,11,17) 71.9718 calculate D2E/DX2 analytically ! ! D61 D(18,4,11,10) -178.4088 calculate D2E/DX2 analytically ! ! D62 D(18,4,11,14) 65.0317 calculate D2E/DX2 analytically ! ! D63 D(18,4,11,17) -49.9141 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,1) 0.0048 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,8) -166.1576 calculate D2E/DX2 analytically ! ! D66 D(7,5,6,1) 166.1625 calculate D2E/DX2 analytically ! ! D67 D(7,5,6,8) 0.0001 calculate D2E/DX2 analytically ! ! D68 D(13,9,12,20) -148.6779 calculate D2E/DX2 analytically ! ! D69 D(13,9,12,22) 148.6789 calculate D2E/DX2 analytically ! ! D70 D(14,9,12,20) 90.3011 calculate D2E/DX2 analytically ! ! D71 D(14,9,12,22) 27.6579 calculate D2E/DX2 analytically ! ! D72 D(15,9,12,20) -27.6587 calculate D2E/DX2 analytically ! ! D73 D(15,9,12,22) -90.3019 calculate D2E/DX2 analytically ! ! D74 D(12,9,14,11) -110.4587 calculate D2E/DX2 analytically ! ! D75 D(13,9,14,11) 128.3567 calculate D2E/DX2 analytically ! ! D76 D(15,9,14,11) 9.0377 calculate D2E/DX2 analytically ! ! D77 D(12,9,15,10) 110.4624 calculate D2E/DX2 analytically ! ! D78 D(13,9,15,10) -128.3544 calculate D2E/DX2 analytically ! ! D79 D(14,9,15,10) -9.0348 calculate D2E/DX2 analytically ! ! D80 D(1,10,11,4) 0.0 calculate D2E/DX2 analytically ! ! D81 D(1,10,11,14) 115.1538 calculate D2E/DX2 analytically ! ! D82 D(1,10,11,17) -101.1828 calculate D2E/DX2 analytically ! ! D83 D(15,10,11,4) -115.149 calculate D2E/DX2 analytically ! ! D84 D(15,10,11,14) 0.0047 calculate D2E/DX2 analytically ! ! D85 D(15,10,11,17) 143.6682 calculate D2E/DX2 analytically ! ! D86 D(16,10,11,4) 101.1637 calculate D2E/DX2 analytically ! ! D87 D(16,10,11,14) -143.6825 calculate D2E/DX2 analytically ! ! D88 D(16,10,11,17) -0.0191 calculate D2E/DX2 analytically ! ! D89 D(1,10,15,9) -109.461 calculate D2E/DX2 analytically ! ! D90 D(11,10,15,9) 5.6402 calculate D2E/DX2 analytically ! ! D91 D(16,10,15,9) 154.4366 calculate D2E/DX2 analytically ! ! D92 D(4,11,14,9) 109.4618 calculate D2E/DX2 analytically ! ! D93 D(10,11,14,9) -5.6478 calculate D2E/DX2 analytically ! ! D94 D(17,11,14,9) -154.4229 calculate D2E/DX2 analytically ! ! D95 D(9,12,20,2) -72.5884 calculate D2E/DX2 analytically ! ! D96 D(22,12,20,2) 26.0652 calculate D2E/DX2 analytically ! ! D97 D(9,12,22,3) 72.5813 calculate D2E/DX2 analytically ! ! D98 D(20,12,22,3) -26.0703 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 1.176115 1.364606 0.116395 2 6 0 0.729559 0.779215 1.440576 3 6 0 0.729626 -0.778943 1.440656 4 6 0 1.176057 -1.364447 0.116467 5 6 0 2.118401 -0.703840 -0.657052 6 6 0 2.118378 0.703916 -0.657115 7 1 0 2.683951 -1.244380 -1.413598 8 1 0 2.683913 1.244402 -1.413714 9 6 0 -2.431811 -0.000121 0.334796 10 6 0 -0.739860 0.694484 -0.998157 11 6 0 -0.739715 -0.694734 -0.998020 12 1 0 -2.264890 -0.000019 1.420701 13 1 0 -3.508448 -0.000187 0.119255 14 8 0 -1.823056 -1.148117 -0.248964 15 8 0 -1.823181 1.147866 -0.249138 16 1 0 -0.459894 1.344411 -1.810387 17 1 0 -0.459861 -1.344680 -1.810284 18 1 0 1.073791 -2.444627 0.022528 19 1 0 1.073759 2.444761 0.022285 20 1 0 -0.253333 1.183612 1.706278 21 1 0 1.419098 1.142098 2.215442 22 1 0 -0.253194 -1.183391 1.706532 23 1 0 1.419312 -1.141691 2.215450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.558871 1.558159 0.000000 4 C 2.729052 2.558889 1.515121 0.000000 5 C 2.400956 2.920339 2.516886 1.386631 0.000000 6 C 1.386611 2.516902 2.920299 2.400942 1.407756 7 H 3.379535 4.007605 3.490384 2.151572 1.088298 8 H 2.151543 3.490396 4.007567 3.379523 2.165176 9 C 3.863587 3.438659 3.438629 3.863387 4.709927 10 C 2.315653 2.848471 3.205960 3.025280 3.200205 11 C 3.025426 3.205938 2.848366 2.315335 2.878397 12 H 3.924783 3.094241 3.094228 3.924641 4.901598 13 H 4.879323 4.507112 4.507087 4.879119 5.723566 14 O 3.929667 3.617319 3.083389 3.029029 3.987355 15 O 3.029251 3.083426 3.617294 3.929479 4.373931 16 H 2.527731 3.507564 4.061142 3.704998 3.488999 17 H 3.705231 4.061249 3.507641 2.527645 2.896214 18 H 3.811763 3.538717 2.214506 1.089069 2.140882 19 H 1.089068 2.214513 3.538711 3.811745 3.386217 20 H 2.145648 1.095541 2.210970 3.326147 3.843556 21 H 2.124747 1.098893 2.183132 3.278343 3.485360 22 H 3.326221 2.210964 1.095538 2.145657 3.382449 23 H 3.278216 2.183133 1.098890 2.124741 2.988596 6 7 8 9 10 6 C 0.000000 7 H 2.165178 0.000000 8 H 1.088300 2.488782 0.000000 9 C 4.709966 5.547619 5.547680 0.000000 10 C 2.878528 3.956547 3.492466 2.263170 0.000000 11 C 3.200178 3.492321 3.956549 2.263199 1.389218 12 H 4.901621 5.837184 5.837220 1.098660 2.942605 13 H 5.723608 6.499497 6.499564 1.098001 3.065332 14 O 4.373959 4.656044 5.233885 1.424518 2.264902 15 O 3.987408 5.233836 4.656120 1.424529 1.392900 16 H 2.896163 4.091826 3.170311 3.209055 1.077267 17 H 3.489106 3.170327 4.091934 3.209017 2.212722 18 H 3.386207 2.468940 4.273665 4.285133 3.766317 19 H 2.140877 4.273668 2.468917 4.285339 2.719188 20 H 3.382417 4.925079 4.285494 2.833364 2.791043 21 H 2.988742 4.523833 3.844606 4.435200 3.897265 22 H 3.843580 4.285528 4.925110 2.833401 3.328453 23 H 3.485195 3.844456 4.523658 4.435222 4.284954 11 12 13 14 15 11 C 0.000000 12 H 2.942617 0.000000 13 H 3.065384 1.800055 0.000000 14 O 1.392935 2.073916 2.072167 0.000000 15 O 2.264927 2.073911 2.072165 2.295983 0.000000 16 H 2.212770 3.937694 3.850344 3.241751 2.081990 17 H 1.077275 3.937703 3.850281 2.081984 3.241697 18 H 2.718906 4.367813 5.194378 3.185337 4.623014 19 H 3.766449 4.367962 5.194593 4.623190 3.185571 20 H 3.328359 2.351360 3.809960 3.424027 2.507857 21 H 4.284946 3.937996 5.475356 4.672253 4.072660 22 H 2.791073 2.351381 3.810000 2.507922 3.424071 23 H 3.897122 3.938069 5.475389 4.072632 4.672261 16 17 18 19 20 16 H 0.000000 17 H 2.689090 0.000000 18 H 4.479796 2.630812 0.000000 19 H 2.630883 4.479973 4.889388 0.000000 20 H 3.526394 4.336026 4.214308 2.487469 0.000000 21 H 4.447341 5.091269 4.218140 2.574127 1.748713 22 H 4.336038 3.526573 2.487463 4.214378 2.367003 23 H 5.091118 4.447362 2.574089 4.218059 2.909301 21 22 23 21 H 0.000000 22 H 2.909201 0.000000 23 H 2.283789 1.748718 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 1.194119 1.364533 0.078063 2 6 0 0.792603 0.779238 1.416630 3 6 0 0.792558 -0.778921 1.416785 4 6 0 1.193864 -1.364520 0.078272 5 6 0 2.109531 -0.704020 -0.726737 6 6 0 2.109610 0.703736 -0.726868 7 1 0 2.649107 -1.244637 -1.501968 8 1 0 2.649248 1.244144 -1.502205 9 6 0 -2.404445 0.000086 0.418541 10 6 0 -0.758536 0.694502 -0.970958 11 6 0 -0.758488 -0.694715 -0.970757 12 1 0 -2.200860 0.000227 1.498174 13 1 0 -3.487762 0.000091 0.239571 14 8 0 -1.815885 -1.147982 -0.185435 15 8 0 -1.815847 1.148001 -0.185717 16 1 0 -0.506178 1.344370 -1.792232 17 1 0 -0.506339 -1.344720 -1.791997 18 1 0 1.088398 -2.444697 -0.012099 19 1 0 1.088715 2.444692 -0.012582 20 1 0 -0.180702 1.183721 1.715433 21 1 0 1.508004 1.142105 2.167693 22 1 0 -0.180728 -1.183283 1.715799 23 1 0 1.508052 -1.141684 2.167806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100539 1.0126959 0.9486301 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.256558542030 2.578593136973 0.147518270957 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.256558542030 2.578593136973 0.147518270957 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.256558542030 2.578593136973 0.147518270957 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.256558542030 2.578593136973 0.147518270957 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.497802322704 1.472546344173 2.677043603246 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.497802322704 1.472546344173 2.677043603246 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.497802322704 1.472546344173 2.677043603246 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.497802322704 1.472546344173 2.677043603246 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.497717627013 -1.471946893111 2.677335461977 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.497717627013 -1.471946893111 2.677335461977 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.497717627013 -1.471946893111 2.677335461977 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.497717627013 -1.471946893111 2.677335461977 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.256075971194 -2.578568231819 0.147911787047 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.256075971194 -2.578568231819 0.147911787047 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.256075971194 -2.578568231819 0.147911787047 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.256075971194 -2.578568231819 0.147911787047 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.986435908353 -1.330404561745 -1.373334369163 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.986435908353 -1.330404561745 -1.373334369163 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.986435908353 -1.330404561745 -1.373334369163 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.986435908353 -1.330404561745 -1.373334369163 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.986584912008 1.329868821226 -1.373582091560 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 3.986584912008 1.329868821226 -1.373582091560 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 3.986584912008 1.329868821226 -1.373582091560 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.986584912008 1.329868821226 -1.373582091560 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.006085972203 -2.352023963106 -2.838308427507 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.006085972203 -2.352023963106 -2.838308427507 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.006352534238 2.351091755360 -2.838755818504 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.006352534238 2.351091755360 -2.838755818504 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 -4.543742629843 0.000163066303 0.790928157295 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 96 - 99 -4.543742629843 0.000163066303 0.790928157295 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 100 - 103 -4.543742629843 0.000163066303 0.790928157295 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 -4.543742629843 0.000163066303 0.790928157295 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 -1.433424727074 1.312419039634 -1.834844033150 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 111 - 114 -1.433424727074 1.312419039634 -1.834844033150 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 115 - 118 -1.433424727074 1.312419039634 -1.834844033150 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 -1.433424727074 1.312419039634 -1.834844033150 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 125 - 125 -1.433335463948 -1.312821628219 -1.834464510012 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 38 SP 3 bf 126 - 129 -1.433335463948 -1.312821628219 -1.834464510012 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 39 SP 1 bf 130 - 133 -1.433335463948 -1.312821628219 -1.834464510012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 134 - 139 -1.433335463948 -1.312821628219 -1.834464510012 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 -4.159022100962 0.000429424423 2.831137821983 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 -4.159022100962 0.000429424423 2.831137821983 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 -6.590914649113 0.000172034388 0.452723182443 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 -6.590914649113 0.000172034388 0.452723182443 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 45 S 6 bf 144 - 144 -3.431524519298 -2.169371740647 -0.350421467194 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O14 Shell 46 SP 3 bf 145 - 148 -3.431524519298 -2.169371740647 -0.350421467194 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O14 Shell 47 SP 1 bf 149 - 152 -3.431524519298 -2.169371740647 -0.350421467194 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 48 D 1 bf 153 - 158 -3.431524519298 -2.169371740647 -0.350421467194 0.8000000000D+00 0.1000000000D+01 Atom O15 Shell 49 S 6 bf 159 - 159 -3.431453044106 2.169407026419 -0.350954958686 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 50 SP 3 bf 160 - 163 -3.431453044106 2.169407026419 -0.350954958686 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 51 SP 1 bf 164 - 167 -3.431453044106 2.169407026419 -0.350954958686 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 52 D 1 bf 168 - 173 -3.431453044106 2.169407026419 -0.350954958686 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -0.956538068730 2.540491815313 -3.386827737432 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -0.956538068730 2.540491815313 -3.386827737432 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.956842318377 -2.541152697164 -3.386384135465 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.956842318377 -2.541152697164 -3.386384135465 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 2.056773911169 -4.619806958421 -0.022863240534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 2.056773911169 -4.619806958421 -0.022863240534 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 2.057373888110 4.619797676652 -0.023776270863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 2.057373888110 4.619797676652 -0.023776270863 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.341476904673 2.236907764651 3.241698185296 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.341476904673 2.236907764651 3.241698185296 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.849714772559 2.158266176655 4.096345311605 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.849714772559 2.158266176655 4.096345311605 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.341525642440 -2.236080252358 3.242389945699 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.341525642440 -2.236080252358 3.242389945699 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.849804338621 -2.157469623057 4.096558930499 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 2.849804338621 -2.157469623057 4.096558930499 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5230819731 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\exo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668970 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.11D-13 1.12D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.96D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66108 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30953 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 2 2S -0.00015 0.00001 0.00012 -0.00041 0.00085 3 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 4 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 5 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 6 3S 0.00113 -0.00023 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0.00000 -0.00002 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00017 -0.00008 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 171 172 173 174 175 171 4XY 0.00161 172 4XZ 0.00000 0.00045 173 4YZ 0.00000 0.00000 0.00151 174 16 H 1S 0.00001 0.00006 0.00001 0.21549 175 2S 0.00002 0.00007 0.00004 0.10062 0.12397 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 177 2S 0.00000 0.00000 -0.00001 -0.00015 0.00011 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 181 2S 0.00000 0.00000 0.00000 -0.00011 -0.00016 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 183 2S 0.00000 0.00004 0.00000 0.00003 0.00048 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 -0.00006 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 17 H 1S 0.21549 177 2S 0.10063 0.12398 178 18 H 1S 0.00000 -0.00011 0.21714 179 2S -0.00011 -0.00016 0.11577 0.16496 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.21713 181 2S 0.00000 -0.00003 0.00000 0.00000 0.11577 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 -0.00005 0.00000 -0.00015 -0.00039 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 -0.00011 -0.00017 186 22 H 1S 0.00000 0.00001 -0.00001 -0.00027 0.00000 187 2S 0.00003 0.00048 -0.00039 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00015 0.00000 189 2S 0.00000 -0.00006 -0.00017 -0.00034 0.00000 181 182 183 184 185 181 2S 0.16496 182 20 H 1S -0.00027 0.21593 183 2S -0.00001 0.11187 0.16628 184 21 H 1S -0.00015 -0.00052 -0.00841 0.21529 185 2S -0.00034 -0.00818 -0.02546 0.11394 0.15894 186 22 H 1S 0.00000 -0.00003 -0.00165 0.00000 0.00039 187 2S -0.00015 -0.00165 -0.00907 0.00041 0.00361 188 23 H 1S 0.00000 0.00000 0.00041 -0.00005 -0.00202 189 2S -0.00011 0.00039 0.00361 -0.00202 -0.00836 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.11187 0.16628 188 23 H 1S -0.00052 -0.00841 0.21529 189 2S -0.00817 -0.02546 0.11394 0.15894 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70383 3 2PX 0.61234 4 2PY 0.72535 5 2PZ 0.68247 6 3S 0.59619 7 3PX 0.32771 8 3PY 0.24310 9 3PZ 0.25793 10 4XX -0.01515 11 4YY 0.01157 12 4ZZ -0.00535 13 4XY 0.00395 14 4XZ 0.00662 15 4YZ 0.00631 16 2 C 1S 1.99220 17 2S 0.68132 18 2PX 0.72499 19 2PY 0.68461 20 2PZ 0.69614 21 3S 0.58933 22 3PX 0.33283 23 3PY 0.27010 24 3PZ 0.28726 25 4XX 0.00505 26 4YY -0.00217 27 4ZZ -0.00062 28 4XY 0.00716 29 4XZ 0.00969 30 4YZ 0.00762 31 3 C 1S 1.99220 32 2S 0.68132 33 2PX 0.72499 34 2PY 0.68460 35 2PZ 0.69614 36 3S 0.58932 37 3PX 0.33283 38 3PY 0.27009 39 3PZ 0.28726 40 4XX 0.00505 41 4YY -0.00217 42 4ZZ -0.00062 43 4XY 0.00716 44 4XZ 0.00969 45 4YZ 0.00762 46 4 C 1S 1.99262 47 2S 0.70383 48 2PX 0.61234 49 2PY 0.72534 50 2PZ 0.68246 51 3S 0.59623 52 3PX 0.32768 53 3PY 0.24311 54 3PZ 0.25793 55 4XX -0.01515 56 4YY 0.01157 57 4ZZ -0.00535 58 4XY 0.00395 59 4XZ 0.00662 60 4YZ 0.00631 61 5 C 1S 1.99191 62 2S 0.70501 63 2PX 0.64894 64 2PY 0.74794 65 2PZ 0.68316 66 3S 0.50003 67 3PX 0.32197 68 3PY 0.20204 69 3PZ 0.30109 70 4XX -0.01176 71 4YY 0.00155 72 4ZZ -0.00528 73 4XY 0.00869 74 4XZ 0.00540 75 4YZ 0.00997 76 6 C 1S 1.99191 77 2S 0.70501 78 2PX 0.64893 79 2PY 0.74796 80 2PZ 0.68316 81 3S 0.50003 82 3PX 0.32199 83 3PY 0.20202 84 3PZ 0.30108 85 4XX -0.01177 86 4YY 0.00154 87 4ZZ -0.00527 88 4XY 0.00869 89 4XZ 0.00540 90 4YZ 0.00997 91 7 H 1S 0.53307 92 2S 0.35110 93 8 H 1S 0.53307 94 2S 0.35110 95 9 C 1S 1.99193 96 2S 0.70993 97 2PX 0.72993 98 2PY 0.53054 99 2PZ 0.72498 100 3S 0.45538 101 3PX 0.24758 102 3PY 0.09851 103 3PZ 0.23709 104 4XX 0.01406 105 4YY 0.00334 106 4ZZ 0.01373 107 4XY 0.01769 108 4XZ 0.00681 109 4YZ 0.01935 110 10 C 1S 1.99219 111 2S 0.70394 112 2PX 0.59317 113 2PY 0.75708 114 2PZ 0.65430 115 3S 0.49496 116 3PX 0.25387 117 3PY 0.17398 118 3PZ 0.26761 119 4XX -0.00743 120 4YY 0.00526 121 4ZZ -0.00002 122 4XY 0.01112 123 4XZ 0.01090 124 4YZ 0.01425 125 11 C 1S 1.99219 126 2S 0.70394 127 2PX 0.59316 128 2PY 0.75709 129 2PZ 0.65429 130 3S 0.49500 131 3PX 0.25387 132 3PY 0.17400 133 3PZ 0.26760 134 4XX -0.00742 135 4YY 0.00527 136 4ZZ -0.00003 137 4XY 0.01112 138 4XZ 0.01091 139 4YZ 0.01425 140 12 H 1S 0.54160 141 2S 0.31780 142 13 H 1S 0.54013 143 2S 0.30934 144 14 O 1S 1.99234 145 2S 0.89932 146 2PX 0.93692 147 2PY 0.96351 148 2PZ 1.01242 149 3S 1.00629 150 3PX 0.52120 151 3PY 0.55961 152 3PZ 0.56887 153 4XX 0.00128 154 4YY -0.00122 155 4ZZ -0.00485 156 4XY 0.00766 157 4XZ 0.00371 158 4YZ 0.00695 159 15 O 1S 1.99234 160 2S 0.89932 161 2PX 0.93693 162 2PY 0.96354 163 2PZ 1.01238 164 3S 1.00628 165 3PX 0.52120 166 3PY 0.55963 167 3PZ 0.56883 168 4XX 0.00128 169 4YY -0.00122 170 4ZZ -0.00484 171 4XY 0.00766 172 4XZ 0.00371 173 4YZ 0.00695 174 16 H 1S 0.52971 175 2S 0.30213 176 17 H 1S 0.52971 177 2S 0.30213 178 18 H 1S 0.53359 179 2S 0.34361 180 19 H 1S 0.53359 181 2S 0.34361 182 20 H 1S 0.53199 183 2S 0.32148 184 21 H 1S 0.52953 185 2S 0.32410 186 22 H 1S 0.53199 187 2S 0.32148 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999270 0.374488 -0.033027 -0.022705 -0.043953 0.553398 2 C 0.374488 5.060545 0.333676 -0.033026 -0.031229 -0.023526 3 C -0.033027 0.333676 5.060554 0.374477 -0.023522 -0.031230 4 C -0.022705 -0.033026 0.374477 4.999311 0.553347 -0.043946 5 C -0.043953 -0.031229 -0.023522 0.553347 4.906321 0.509958 6 C 0.553398 -0.023526 -0.031230 -0.043946 0.509958 4.906223 7 H 0.006076 -0.000156 0.005698 -0.052127 0.367133 -0.051747 8 H -0.052127 0.005698 -0.000156 0.006076 -0.051751 0.367130 9 C 0.000261 -0.000445 -0.000444 0.000261 -0.000126 -0.000126 10 C 0.109680 -0.004117 -0.014423 -0.006325 -0.022842 -0.016886 11 C -0.006323 -0.014416 -0.004130 0.109717 -0.016917 -0.022834 12 H 0.000713 0.000523 0.000522 0.000713 -0.000061 -0.000061 13 H -0.000074 0.000065 0.000065 -0.000074 0.000006 0.000006 14 O -0.000388 0.000320 -0.004492 -0.010801 0.000581 0.000474 15 O -0.010799 -0.004493 0.000321 -0.000389 0.000474 0.000580 16 H -0.018632 0.000461 0.000286 0.001041 0.002108 -0.004215 17 H 0.001042 0.000286 0.000462 -0.018647 -0.004215 0.002107 18 H 0.000137 0.005215 -0.051197 0.361914 -0.042416 0.007379 19 H 0.361916 -0.051198 0.005215 0.000137 0.007379 -0.042415 20 H -0.033808 0.352749 -0.027673 0.001388 0.001073 0.003493 21 H -0.039441 0.375828 -0.034064 0.002385 0.001688 -0.005865 22 H 0.001389 -0.027674 0.352752 -0.033809 0.003495 0.001073 23 H 0.002383 -0.034062 0.375825 -0.039439 -0.005868 0.001689 7 8 9 10 11 12 1 C 0.006076 -0.052127 0.000261 0.109680 -0.006323 0.000713 2 C -0.000156 0.005698 -0.000445 -0.004117 -0.014416 0.000523 3 C 0.005698 -0.000156 -0.000444 -0.014423 -0.004130 0.000522 4 C -0.052127 0.006076 0.000261 -0.006325 0.109717 0.000713 5 C 0.367133 -0.051751 -0.000126 -0.022842 -0.016917 -0.000061 6 C -0.051747 0.367130 -0.000126 -0.016886 -0.022834 -0.000061 7 H 0.624214 -0.007408 0.000000 -0.000074 0.000631 0.000000 8 H -0.007408 0.624218 0.000000 0.000631 -0.000074 0.000000 9 C 0.000000 0.000000 4.669088 -0.058169 -0.058172 0.360629 10 C -0.000074 0.000631 -0.058169 4.923692 0.490187 0.004886 11 C 0.000631 -0.000074 -0.058172 0.490187 4.923731 0.004884 12 H 0.000000 0.000000 0.360629 0.004886 0.004884 0.665402 13 H 0.000000 0.000000 0.366201 0.003980 0.003981 -0.072749 14 O -0.000014 0.000001 0.255642 -0.039161 0.230620 -0.050905 15 O 0.000001 -0.000014 0.255627 0.230639 -0.039162 -0.050905 16 H 0.000020 0.000298 0.005649 0.381023 -0.042182 -0.000393 17 H 0.000298 0.000020 0.005648 -0.042180 0.381024 -0.000394 18 H -0.007993 -0.000145 -0.000038 0.001100 -0.008909 0.000009 19 H -0.000145 -0.007994 -0.000038 -0.008904 0.001099 0.000009 20 H 0.000017 -0.000199 -0.000290 -0.010504 0.000554 -0.001799 21 H -0.000001 -0.000050 -0.000014 0.002064 0.000341 0.000088 22 H -0.000199 0.000017 -0.000290 0.000554 -0.010498 -0.001798 23 H -0.000050 -0.000001 -0.000014 0.000341 0.002065 0.000088 13 14 15 16 17 18 1 C -0.000074 -0.000388 -0.010799 -0.018632 0.001042 0.000137 2 C 0.000065 0.000320 -0.004493 0.000461 0.000286 0.005215 3 C 0.000065 -0.004492 0.000321 0.000286 0.000462 -0.051197 4 C -0.000074 -0.010801 -0.000389 0.001041 -0.018647 0.361914 5 C 0.000006 0.000581 0.000474 0.002108 -0.004215 -0.042416 6 C 0.000006 0.000474 0.000580 -0.004215 0.002107 0.007379 7 H 0.000000 -0.000014 0.000001 0.000020 0.000298 -0.007993 8 H 0.000000 0.000001 -0.000014 0.000298 0.000020 -0.000145 9 C 0.366201 0.255642 0.255627 0.005649 0.005648 -0.000038 10 C 0.003980 -0.039161 0.230639 0.381023 -0.042180 0.001100 11 C 0.003981 0.230620 -0.039162 -0.042182 0.381024 -0.008909 12 H -0.072749 -0.050905 -0.050905 -0.000393 -0.000394 0.000009 13 H 0.618338 -0.035479 -0.035477 0.000082 0.000082 0.000000 14 O -0.035479 8.190611 -0.042474 0.002500 -0.036734 0.000524 15 O -0.035477 -0.042474 8.190580 -0.036733 0.002500 -0.000011 16 H 0.000082 0.002500 -0.036733 0.540710 -0.000192 -0.000034 17 H 0.000082 -0.036734 0.002500 -0.000192 0.540733 -0.000381 18 H 0.000000 0.000524 -0.000011 -0.000034 -0.000381 0.613631 19 H 0.000000 -0.000011 0.000524 -0.000379 -0.000034 -0.000004 20 H 0.000259 0.000123 0.013073 0.000522 -0.000050 -0.000156 21 H -0.000002 -0.000028 0.000029 -0.000059 0.000003 -0.000112 22 H 0.000258 0.013070 0.000123 -0.000050 0.000522 -0.000666 23 H -0.000002 0.000029 -0.000028 0.000003 -0.000059 -0.000656 19 20 21 22 23 1 C 0.361916 -0.033808 -0.039441 0.001389 0.002383 2 C -0.051198 0.352749 0.375828 -0.027674 -0.034062 3 C 0.005215 -0.027673 -0.034064 0.352752 0.375825 4 C 0.000137 0.001388 0.002385 -0.033809 -0.039439 5 C 0.007379 0.001073 0.001688 0.003495 -0.005868 6 C -0.042415 0.003493 -0.005865 0.001073 0.001689 7 H -0.000145 0.000017 -0.000001 -0.000199 -0.000050 8 H -0.007994 -0.000199 -0.000050 0.000017 -0.000001 9 C -0.000038 -0.000290 -0.000014 -0.000290 -0.000014 10 C -0.008904 -0.010504 0.002064 0.000554 0.000341 11 C 0.001099 0.000554 0.000341 -0.010498 0.002065 12 H 0.000009 -0.001799 0.000088 -0.001798 0.000088 13 H 0.000000 0.000259 -0.000002 0.000258 -0.000002 14 O -0.000011 0.000123 -0.000028 0.013070 0.000029 15 O 0.000524 0.013073 0.000029 0.000123 -0.000028 16 H -0.000379 0.000522 -0.000059 -0.000050 0.000003 17 H -0.000034 -0.000050 0.000003 0.000522 -0.000059 18 H -0.000004 -0.000156 -0.000112 -0.000666 -0.000656 19 H 0.613630 -0.000666 -0.000656 -0.000156 -0.000112 20 H -0.000666 0.605947 -0.042574 -0.012410 0.004406 21 H -0.000656 -0.042574 0.602108 0.004405 -0.012450 22 H -0.000156 -0.012410 0.004405 0.605940 -0.042571 23 H -0.000112 0.004406 -0.012450 -0.042571 0.602105 Mulliken charges: 1 1 C -0.149475 2 C -0.285513 3 C -0.285497 4 C -0.149479 5 C -0.110662 6 C -0.110660 7 H 0.115826 8 H 0.115827 9 C 0.199160 10 C 0.074809 11 C 0.074783 12 H 0.140602 13 H 0.150533 14 O -0.474007 15 O -0.473987 16 H 0.168166 17 H 0.168159 18 H 0.122808 19 H 0.122805 20 H 0.146525 21 H 0.146376 22 H 0.146523 23 H 0.146377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026671 2 C 0.007389 3 C 0.007403 4 C -0.026671 5 C 0.005163 6 C 0.005167 9 C 0.490296 10 C 0.242975 11 C 0.242942 14 O -0.474007 15 O -0.473987 APT charges: 1 1 C 0.123468 2 C 0.068951 3 C 0.068952 4 C 0.123572 5 C -0.099270 6 C -0.099112 7 H 0.001916 8 H 0.001908 9 C 0.788440 10 C 0.345828 11 C 0.345727 12 H -0.070682 13 H -0.078390 14 O -0.678434 15 O -0.678528 16 H 0.008135 17 H 0.008116 18 H -0.027095 19 H -0.027097 20 H -0.021300 21 H -0.041903 22 H -0.021302 23 H -0.041900 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096371 2 C 0.005747 3 C 0.005750 4 C 0.096477 5 C -0.097355 6 C -0.097204 9 C 0.639368 10 C 0.353963 11 C 0.353843 14 O -0.678434 15 O -0.678528 Electronic spatial extent (au): = 1462.9349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2918 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= -0.0004 XZ= -2.5914 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5871 YY= -1.7869 ZZ= 3.3739 XY= -0.0004 XZ= -2.5914 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3437 YYY= -0.0012 ZZZ= -4.5869 XYY= 4.5873 XXY= 0.0020 XXZ= 2.3254 XZZ= -4.2952 YZZ= 0.0007 YYZ= -4.6289 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3981 YYYY= -454.0304 ZZZZ= -400.8074 XXXY= -0.0046 XXXZ= -25.2350 YYYX= 0.0003 YYYZ= 0.0004 ZZZX= 1.4110 ZZZY= -0.0028 XXYY= -270.3233 XXZZ= -230.4653 YYZZ= -137.0198 XXYZ= 0.0028 YYXZ= -2.4751 ZZXY= 0.0007 N-N= 6.505230819731D+02 E-N=-2.466014726655D+03 KE= 4.958563041088D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176840 29.026240 2 O -19.176827 29.026268 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186435 15.889922 7 O -10.186412 15.884595 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107127 2.296509 13 O -1.013173 2.785702 14 O -0.829084 1.400511 15 O -0.765898 1.721634 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895180 19 O -0.614510 1.756408 20 O -0.603977 1.457276 21 O -0.584675 1.408520 22 O -0.532358 1.336068 23 O -0.511508 1.178771 24 O -0.494175 0.996072 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142282 28 O -0.441061 1.574432 29 O -0.405576 1.357472 30 O -0.397902 1.212948 31 O -0.389630 1.719078 32 O -0.384144 1.292316 33 O -0.373264 1.574647 34 O -0.355250 2.367325 35 O -0.348812 1.413689 36 O -0.328576 1.796847 37 O -0.319424 1.469886 38 O -0.317079 1.391340 39 O -0.286252 1.368564 40 O -0.198001 1.279604 41 O -0.185601 1.798688 42 V -0.006977 1.479618 43 V 0.010181 1.673668 44 V 0.083770 0.939881 45 V 0.112319 0.984343 46 V 0.119120 1.771696 47 V 0.122465 1.841710 48 V 0.123158 1.000074 49 V 0.135169 1.073534 50 V 0.144246 1.535746 51 V 0.145263 1.041249 52 V 0.163925 1.653023 53 V 0.171447 1.388934 54 V 0.177644 1.367556 55 V 0.192704 1.270970 56 V 0.197722 2.353049 57 V 0.203004 1.219676 58 V 0.228817 1.314920 59 V 0.236115 1.143412 60 V 0.242696 1.411949 61 V 0.249130 1.439855 62 V 0.304400 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752512 65 V 0.370111 2.525420 66 V 0.432155 1.929601 67 V 0.473978 1.814195 68 V 0.477945 1.842599 69 V 0.491399 1.615906 70 V 0.508274 2.036077 71 V 0.523157 2.095890 72 V 0.546507 2.522739 73 V 0.547872 1.755657 74 V 0.548669 2.108016 75 V 0.568898 2.371423 76 V 0.579354 2.171809 77 V 0.607445 2.323657 78 V 0.613359 1.951015 79 V 0.618221 1.942365 80 V 0.636316 2.359057 81 V 0.663101 2.521637 82 V 0.678638 2.532032 83 V 0.712839 2.399721 84 V 0.722948 2.418589 85 V 0.740949 2.512550 86 V 0.751915 2.579596 87 V 0.775340 2.174020 88 V 0.795756 2.393442 89 V 0.798762 2.614822 90 V 0.810664 2.533600 91 V 0.828479 2.500890 92 V 0.841999 2.285403 93 V 0.854436 2.766162 94 V 0.864518 2.706306 95 V 0.880618 2.597227 96 V 0.884470 2.488888 97 V 0.885196 2.711227 98 V 0.887090 2.868014 99 V 0.898057 2.577367 100 V 0.913804 2.700585 101 V 0.937174 2.656077 102 V 0.940279 2.589285 103 V 0.951222 2.714837 104 V 1.007967 2.256238 105 V 1.014397 2.335499 106 V 1.022971 2.836239 107 V 1.027194 2.465780 108 V 1.092047 3.076246 109 V 1.099177 2.655289 110 V 1.114142 2.822373 111 V 1.149190 2.615963 112 V 1.151812 2.999928 113 V 1.189382 2.470832 114 V 1.204061 2.547927 115 V 1.251296 2.394828 116 V 1.264441 2.522733 117 V 1.367271 2.620178 118 V 1.370433 2.851944 119 V 1.398343 2.557564 120 V 1.427150 2.655761 121 V 1.432168 2.569782 122 V 1.438605 2.643359 123 V 1.475734 2.604473 124 V 1.492053 2.727508 125 V 1.526436 2.731792 126 V 1.585304 2.729155 127 V 1.639972 2.848219 128 V 1.661075 2.867757 129 V 1.720402 2.847887 130 V 1.723417 2.955731 131 V 1.758449 2.889989 132 V 1.770896 3.084119 133 V 1.794201 3.089680 134 V 1.859997 3.080302 135 V 1.877741 3.223162 136 V 1.885292 3.368959 137 V 1.908433 3.243752 138 V 1.935590 3.247650 139 V 1.958243 3.420358 140 V 1.976492 3.549545 141 V 1.978283 3.712798 142 V 1.981005 3.537116 143 V 2.000547 3.502638 144 V 2.019345 3.666145 145 V 2.041531 3.521296 146 V 2.088856 3.490863 147 V 2.120257 3.689692 148 V 2.140783 3.517684 149 V 2.160259 3.640880 150 V 2.230033 3.505807 151 V 2.254890 3.549564 152 V 2.262091 3.557701 153 V 2.279794 3.600084 154 V 2.291936 3.680195 155 V 2.309527 3.817475 156 V 2.318516 3.601864 157 V 2.371179 3.779069 158 V 2.401492 3.844877 159 V 2.434363 3.875180 160 V 2.448046 3.771092 161 V 2.451423 3.854437 162 V 2.484061 3.927444 163 V 2.522271 3.909356 164 V 2.545400 4.007251 165 V 2.598870 4.362493 166 V 2.627362 4.427681 167 V 2.645162 4.262093 168 V 2.675714 4.223318 169 V 2.692961 4.304412 170 V 2.694418 4.369134 171 V 2.736160 4.291608 172 V 2.765835 4.302921 173 V 2.803849 4.577477 174 V 2.866823 4.485871 175 V 2.879871 4.651802 176 V 2.944552 4.768071 177 V 3.105785 4.916533 178 V 3.131141 4.838647 179 V 4.006179 10.862384 180 V 4.105676 10.794419 181 V 4.127678 10.147677 182 V 4.252013 10.394777 183 V 4.268109 10.249966 184 V 4.362042 10.479335 185 V 4.370213 10.258817 186 V 4.448552 10.340460 187 V 4.489377 10.367798 188 V 4.649643 10.705346 189 V 4.874502 11.552503 Total kinetic energy from orbitals= 4.958563041088D+02 Exact polarizability: 121.195 -0.002 96.577 -6.401 0.001 86.091 Approx polarizability: 204.024 -0.008 180.116 -8.212 -0.001 127.239 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 --- -528.9491 -6.1683 -0.0009 -0.0009 0.0007 2.3352 Low frequencies --- 12.7465 98.5157 123.2591 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5909414 5.1139867 9.0099651 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 -- -528.9490 98.5101 123.2548 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4145 0.0098 10.0888 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 2 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 3 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 4 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 5 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 6 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 7 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 8 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 9 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 10 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 11 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 12 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 13 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 14 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 15 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 16 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 17 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 18 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 19 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 20 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 21 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 22 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 23 1 -0.11 0.02 0.11 -0.07 0.10 -0.02 0.05 0.01 0.02 4 5 6 A A A Frequencies -- 135.1229 172.9618 199.8843 Red. masses -- 4.5114 4.0380 1.8502 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4460 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 0.02 0.01 2 6 -0.03 -0.01 0.05 0.21 0.00 0.11 0.16 -0.01 0.05 3 6 0.03 -0.01 -0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 4 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 0.02 -0.01 5 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 6 6 0.08 0.02 0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 7 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 8 1 0.16 0.05 0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 9 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 10 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 11 6 0.06 -0.07 0.09 0.02 0.00 0.09 0.01 -0.02 0.00 12 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 13 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 14 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 15 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 16 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 17 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 -0.03 0.01 18 1 -0.28 0.08 -0.22 0.04 0.00 0.07 0.03 0.01 -0.02 19 1 0.28 0.08 0.22 0.04 0.00 0.07 -0.03 0.01 0.02 20 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 0.31 0.16 0.31 21 1 -0.20 -0.04 0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 22 1 0.10 -0.05 0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 23 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 7 8 9 A A A Frequencies -- 244.3104 278.3897 369.6472 Red. masses -- 6.9595 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6291 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 2 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 3 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 4 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 5 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 6 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 7 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 8 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 9 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 10 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 11 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 12 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 13 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 14 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 15 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 16 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 17 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 18 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 19 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 20 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 21 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 22 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 23 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 507.8306 539.4900 592.9263 Red. masses -- 4.7182 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8416 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 -0.02 -0.02 -0.03 0.14 0.10 0.04 -0.01 2 6 -0.02 0.11 0.05 -0.03 0.15 0.16 0.01 -0.06 -0.04 3 6 0.02 0.11 -0.05 0.03 0.15 -0.16 -0.01 -0.06 0.04 4 6 0.11 -0.05 0.02 0.02 -0.03 -0.14 -0.11 0.03 0.01 5 6 -0.14 -0.04 -0.20 0.21 -0.14 0.00 0.04 0.06 0.16 6 6 0.14 -0.04 0.20 -0.21 -0.14 0.00 -0.04 0.07 -0.16 7 1 -0.31 0.03 -0.37 0.45 -0.05 0.11 0.18 -0.04 0.33 8 1 0.31 0.03 0.37 -0.45 -0.05 -0.11 -0.18 -0.04 -0.33 9 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 6 0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 0.18 11 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 12 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 13 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 14 8 0.06 -0.03 0.06 0.01 0.01 0.01 0.05 -0.03 0.06 15 8 -0.06 -0.03 -0.06 -0.01 0.01 -0.01 -0.05 -0.03 -0.06 16 1 0.13 -0.03 0.12 0.10 0.05 0.11 0.24 0.04 0.23 17 1 -0.13 -0.03 -0.12 -0.10 0.05 -0.11 -0.23 0.04 -0.23 18 1 -0.03 -0.03 0.06 -0.01 -0.05 0.10 0.05 0.02 -0.02 19 1 0.03 -0.03 -0.06 0.01 -0.05 -0.10 -0.05 0.02 0.02 20 1 0.02 0.10 0.17 -0.08 0.09 0.12 -0.05 -0.08 -0.25 21 1 0.10 0.10 -0.06 -0.09 0.09 0.25 -0.17 -0.03 0.11 22 1 -0.02 0.10 -0.17 0.08 0.09 -0.12 0.05 -0.08 0.25 23 1 -0.10 0.10 0.06 0.09 0.09 -0.25 0.17 -0.03 -0.11 13 14 15 A A A Frequencies -- 595.6481 707.4173 745.6985 Red. masses -- 5.4320 1.2354 5.6449 Frc consts -- 1.1355 0.3642 1.8494 IR Inten -- 0.8932 31.6172 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.31 -0.02 -0.01 -0.05 -0.01 0.01 0.01 0.01 2 6 0.05 0.05 -0.20 0.00 0.00 -0.02 0.02 0.01 0.00 3 6 0.05 -0.05 -0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 4 6 -0.02 -0.31 -0.02 -0.01 0.05 -0.01 0.01 -0.01 0.01 5 6 -0.14 -0.03 0.17 0.04 -0.02 0.04 0.03 -0.01 0.04 6 6 -0.14 0.03 0.17 0.04 0.02 0.04 0.03 0.01 0.04 7 1 -0.03 0.21 0.08 -0.31 0.03 -0.24 -0.27 0.07 -0.22 8 1 -0.03 -0.21 0.08 -0.31 -0.03 -0.24 -0.27 -0.07 -0.22 9 6 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.13 0.00 0.13 10 6 0.05 -0.02 0.07 -0.01 -0.02 0.03 0.09 -0.02 -0.09 11 6 0.05 0.02 0.07 -0.01 0.02 0.03 0.09 0.02 -0.09 12 1 0.02 0.00 -0.01 0.03 0.00 -0.02 -0.26 0.00 0.18 13 1 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.15 0.00 0.10 14 8 0.01 0.00 -0.01 0.01 -0.04 0.00 0.00 0.36 0.00 15 8 0.01 0.00 -0.01 0.01 0.04 0.00 0.00 -0.36 0.00 16 1 0.20 0.00 0.14 0.26 0.06 0.19 -0.14 0.22 0.04 17 1 0.20 0.00 0.15 0.26 -0.06 0.19 -0.14 -0.22 0.04 18 1 -0.04 -0.30 -0.09 -0.39 0.11 -0.24 -0.20 0.02 -0.13 19 1 -0.04 0.30 -0.09 -0.39 -0.11 -0.24 -0.20 -0.02 -0.13 20 1 0.09 -0.04 0.04 0.00 0.02 -0.02 -0.03 -0.04 -0.07 21 1 0.14 -0.11 -0.20 0.01 -0.01 -0.02 -0.05 0.04 0.05 22 1 0.09 0.04 0.04 0.00 -0.02 -0.02 -0.03 0.04 -0.07 23 1 0.14 0.11 -0.20 0.01 0.01 -0.02 -0.05 -0.04 0.05 16 17 18 A A A Frequencies -- 782.9337 811.9933 834.9564 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7154 0.0034 19.2616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 -0.02 0.06 -0.01 0.02 -0.02 0.01 2 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.03 0.02 0.01 0.06 3 6 -0.03 0.03 -0.02 0.03 -0.02 0.03 -0.02 0.01 -0.06 4 6 -0.02 0.05 0.00 0.02 0.06 0.01 -0.02 -0.02 -0.01 5 6 -0.03 0.00 -0.03 0.10 -0.04 0.02 -0.06 0.01 0.00 6 6 -0.03 0.00 -0.03 -0.10 -0.04 -0.02 0.06 0.01 0.00 7 1 0.22 -0.09 0.21 -0.15 0.00 -0.17 0.14 -0.04 0.18 8 1 0.22 0.09 0.21 0.15 0.00 0.17 -0.14 -0.04 -0.18 9 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 10 6 -0.01 -0.02 0.00 0.08 0.07 -0.02 0.08 0.06 -0.05 11 6 -0.01 0.02 0.00 -0.08 0.07 0.02 -0.08 0.06 0.05 12 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 13 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.08 0.00 14 8 0.01 0.03 0.00 -0.04 -0.05 0.03 0.00 -0.01 -0.01 15 8 0.01 -0.03 0.00 0.04 -0.05 -0.03 0.00 -0.01 0.01 16 1 0.37 0.21 0.32 -0.18 -0.05 -0.21 -0.36 -0.21 -0.42 17 1 0.36 -0.21 0.32 0.18 -0.05 0.21 0.36 -0.21 0.42 18 1 0.06 0.03 0.08 -0.47 0.14 -0.25 0.17 -0.05 0.10 19 1 0.06 -0.03 0.08 0.47 0.14 0.25 -0.17 -0.05 -0.10 20 1 0.07 0.09 0.16 0.00 -0.04 0.10 -0.03 -0.01 -0.05 21 1 0.15 -0.12 -0.15 0.06 -0.03 -0.11 -0.07 -0.02 0.15 22 1 0.07 -0.09 0.16 0.00 -0.04 -0.10 0.03 -0.02 0.05 23 1 0.15 0.12 -0.15 -0.06 -0.03 0.11 0.07 -0.02 -0.15 19 20 21 A A A Frequencies -- 840.1827 855.6427 875.7958 Red. masses -- 2.2425 1.4325 3.2585 Frc consts -- 0.9327 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3076 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 2 6 -0.11 0.14 0.10 0.04 0.06 0.08 0.02 0.01 -0.01 3 6 -0.11 -0.14 0.10 0.04 -0.06 0.08 -0.02 0.01 0.01 4 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 5 6 0.05 -0.01 -0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 6 6 0.05 0.01 -0.05 -0.01 0.01 -0.04 0.04 0.02 0.03 7 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.13 0.01 0.10 8 1 0.03 -0.02 -0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 9 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 10 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 11 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 13 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 14 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 16 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 17 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 18 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 19 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 20 1 0.08 0.41 0.35 -0.13 -0.17 -0.17 0.01 0.04 -0.05 21 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 22 1 0.08 -0.41 0.35 -0.13 0.17 -0.17 -0.01 0.04 0.05 23 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8134 948.4833 961.8779 Red. masses -- 2.2220 3.1703 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6376 48.5488 1.5844 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.09 0.00 -0.03 0.02 0.05 0.01 0.06 2 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 -0.04 -0.02 3 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 0.04 -0.02 4 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 0.05 -0.01 0.06 5 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 -0.03 -0.03 -0.04 6 6 -0.04 0.04 0.04 0.02 0.01 0.04 -0.03 0.03 -0.04 7 1 0.22 0.24 -0.07 0.22 0.04 0.11 0.25 -0.10 0.20 8 1 -0.22 0.24 0.07 -0.22 0.04 -0.11 0.24 0.10 0.19 9 6 0.00 -0.06 0.00 0.00 0.32 0.00 0.01 0.00 -0.01 10 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 -0.03 0.03 11 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 0.03 0.03 12 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.02 0.00 -0.01 13 1 0.00 -0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 14 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 0.01 0.02 -0.01 15 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 0.01 -0.02 -0.01 16 1 -0.01 -0.11 -0.11 -0.39 0.20 0.06 -0.12 -0.20 -0.15 17 1 0.01 -0.11 0.11 0.39 0.20 -0.06 -0.12 0.20 -0.15 18 1 -0.05 -0.11 -0.25 -0.06 -0.02 -0.08 -0.50 0.07 -0.15 19 1 0.05 -0.11 0.25 0.05 -0.02 0.08 -0.50 -0.07 -0.15 20 1 0.09 0.24 -0.28 0.02 0.06 -0.06 0.03 0.01 0.01 21 1 0.05 0.20 -0.21 0.00 0.05 -0.05 0.02 -0.15 0.02 22 1 -0.09 0.24 0.28 -0.02 0.06 0.06 0.03 -0.01 0.01 23 1 -0.05 0.20 0.21 0.00 0.05 0.05 0.02 0.15 0.02 25 26 27 A A A Frequencies -- 962.4827 1006.9309 1012.1104 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8735 19.5973 7.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.02 -0.02 -0.03 -0.04 0.05 0.09 0.04 2 6 -0.02 -0.04 -0.06 0.01 0.02 0.01 0.02 -0.03 -0.08 3 6 0.02 -0.04 0.06 0.01 -0.02 0.01 -0.02 -0.03 0.08 4 6 0.01 0.10 0.02 -0.02 0.03 -0.04 -0.05 0.09 -0.04 5 6 -0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 -0.06 -0.05 6 6 0.03 -0.04 0.12 0.00 -0.01 0.03 -0.08 -0.06 0.05 7 1 0.51 -0.13 0.33 -0.09 0.01 -0.04 -0.15 0.02 -0.27 8 1 -0.52 -0.13 -0.33 -0.09 -0.01 -0.04 0.15 0.02 0.27 9 6 0.00 -0.03 0.00 0.27 0.00 -0.27 0.00 0.02 0.00 10 6 0.01 -0.01 0.01 -0.21 -0.06 0.18 0.02 0.02 0.01 11 6 -0.01 -0.01 -0.01 -0.21 0.06 0.18 -0.02 0.02 -0.01 12 1 0.00 -0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 13 1 0.00 -0.06 0.00 0.27 0.00 -0.26 0.00 0.02 0.00 14 8 0.00 0.02 0.00 0.05 0.16 -0.02 0.01 -0.01 0.00 15 8 0.00 0.02 0.00 0.05 -0.16 -0.02 -0.01 -0.01 0.00 16 1 0.07 -0.04 0.01 -0.15 -0.24 0.08 -0.08 -0.01 -0.05 17 1 -0.07 -0.04 -0.01 -0.15 0.24 0.08 0.08 -0.01 0.05 18 1 -0.13 0.11 0.01 0.23 -0.01 0.02 0.49 0.00 0.33 19 1 0.14 0.11 -0.01 0.23 0.01 0.03 -0.49 0.00 -0.33 20 1 0.02 -0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 -0.05 21 1 0.06 -0.07 -0.12 -0.04 0.12 0.00 0.01 -0.05 -0.06 22 1 -0.02 -0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 0.05 23 1 -0.06 -0.08 0.12 -0.04 -0.12 0.00 -0.01 -0.05 0.06 28 29 30 A A A Frequencies -- 1022.2485 1053.6158 1071.0843 Red. masses -- 2.7677 1.9944 2.0416 Frc consts -- 1.7040 1.3045 1.3799 IR Inten -- 5.1603 5.9489 97.2615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 0.03 0.00 0.04 2 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 0.01 0.01 -0.02 3 6 -0.03 0.15 0.06 0.17 0.01 0.01 0.01 -0.01 -0.02 4 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 0.03 0.00 0.04 5 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 -0.01 0.03 0.00 6 6 0.11 0.11 -0.07 0.03 0.02 -0.06 -0.01 -0.03 0.00 7 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 0.05 0.08 0.01 8 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 0.05 -0.08 0.01 9 6 0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 -0.13 10 6 -0.01 0.02 0.00 0.03 0.01 -0.03 0.04 0.11 -0.03 11 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 0.04 -0.11 -0.03 12 1 0.01 0.00 -0.02 0.00 -0.05 0.00 0.09 0.00 -0.11 13 1 0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 -0.11 14 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.08 0.00 0.06 15 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.08 0.00 0.06 16 1 0.01 0.13 0.09 0.06 0.00 -0.03 -0.29 0.50 0.16 17 1 0.01 -0.13 0.09 -0.06 0.00 0.03 -0.29 -0.50 0.16 18 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 -0.14 0.03 -0.08 19 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 -0.14 -0.03 -0.08 20 1 -0.05 -0.32 0.23 0.02 0.13 0.44 0.03 0.10 -0.06 21 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 -0.12 0.05 22 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 0.03 -0.10 -0.06 23 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 0.12 0.05 31 32 33 A A A Frequencies -- 1095.2431 1111.4626 1158.1003 Red. masses -- 3.1511 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6335 0.6261 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 2 6 -0.04 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 3 6 0.04 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 4 6 -0.02 -0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 5 6 -0.02 0.01 0.01 -0.04 0.10 0.03 0.00 0.00 0.00 6 6 0.02 0.01 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 7 1 0.01 0.01 0.02 0.13 0.47 -0.10 0.01 0.02 -0.01 8 1 -0.01 0.01 -0.02 0.13 -0.47 -0.10 0.01 -0.02 -0.01 9 6 0.00 -0.12 0.00 -0.01 0.00 0.01 0.12 0.00 0.14 10 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 -0.02 0.01 0.01 11 6 0.13 0.00 -0.21 -0.01 0.01 0.00 -0.02 -0.01 0.01 12 1 0.00 0.19 0.00 -0.01 0.00 0.01 -0.61 0.00 0.29 13 1 0.00 0.16 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 14 8 -0.10 0.04 0.10 0.01 0.00 0.00 -0.02 -0.01 -0.05 15 8 0.10 0.04 -0.10 0.01 0.00 0.00 -0.02 0.01 -0.05 16 1 -0.58 -0.12 -0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 17 1 0.58 -0.12 0.04 0.03 0.03 0.00 -0.02 -0.01 0.01 18 1 0.04 -0.03 0.01 0.10 0.03 -0.31 -0.02 0.00 0.02 19 1 -0.04 -0.03 -0.01 0.10 -0.03 -0.31 -0.02 0.00 0.02 20 1 0.01 0.05 0.09 -0.01 -0.16 0.12 0.01 0.03 -0.02 21 1 0.05 -0.01 -0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 22 1 -0.01 0.05 -0.09 -0.01 0.16 0.12 0.01 -0.03 -0.02 23 1 -0.05 -0.01 0.08 -0.03 0.24 0.11 -0.01 0.03 0.02 34 35 36 A A A Frequencies -- 1184.5139 1184.7517 1206.1424 Red. masses -- 1.1413 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5767 IR Inten -- 47.1290 0.0409 208.1150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.04 -0.04 -0.05 0.01 -0.01 0.00 2 6 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 3 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 4 6 -0.02 0.00 0.01 -0.04 -0.04 0.05 0.01 0.01 0.00 5 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.00 0.01 0.00 6 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 -0.01 0.00 7 1 0.18 0.39 -0.16 0.16 0.35 -0.14 0.10 0.23 -0.09 8 1 0.17 -0.37 -0.15 -0.17 0.37 0.15 0.10 -0.23 -0.09 9 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 -0.06 10 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 11 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 12 1 0.05 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.03 13 1 -0.04 0.00 0.06 0.00 0.02 0.00 0.09 0.00 -0.09 14 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 0.08 15 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 16 1 0.00 0.03 0.05 0.00 -0.01 -0.01 0.31 -0.31 -0.18 17 1 0.00 -0.03 0.05 0.00 0.00 0.00 0.31 0.31 -0.18 18 1 -0.19 -0.02 0.38 -0.29 -0.05 0.45 -0.10 0.00 0.18 19 1 -0.18 0.02 0.35 0.30 -0.05 -0.47 -0.10 0.00 0.18 20 1 0.06 0.28 -0.19 -0.01 -0.07 0.04 -0.02 -0.01 0.02 21 1 -0.02 -0.03 0.05 -0.01 -0.10 0.04 0.07 0.27 -0.20 22 1 0.06 -0.29 -0.19 0.01 -0.05 -0.03 -0.02 0.01 0.02 23 1 -0.02 0.02 0.05 0.01 -0.10 -0.05 0.07 -0.27 -0.20 37 38 39 A A A Frequencies -- 1207.9884 1236.3026 1298.8937 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1295 3.1932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 3 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 4 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 7 1 0.00 0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 8 1 0.00 0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 9 6 0.00 0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 11 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 12 1 0.00 0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 13 1 0.00 -0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 14 8 -0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 15 8 0.02 -0.01 0.02 0.03 0.01 -0.03 0.00 0.00 0.00 16 1 -0.02 0.03 0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 17 1 0.02 0.03 -0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 18 1 -0.01 0.00 0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 19 1 0.01 0.00 -0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 20 1 0.00 0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 21 1 0.00 -0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 22 1 0.00 0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 23 1 0.00 -0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 40 41 42 A A A Frequencies -- 1307.2537 1318.6907 1371.3467 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0281 0.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 2 6 0.00 0.00 -0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 3 6 0.00 0.00 0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 4 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 5 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 6 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 7 1 -0.01 -0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 8 1 0.01 -0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 0.06 0.05 0.02 -0.03 0.01 0.00 0.00 0.00 11 6 0.06 0.06 -0.05 0.02 0.03 0.01 0.00 0.00 0.00 12 1 0.00 0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 13 1 0.00 0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 14 8 0.01 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 -0.01 -0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.38 -0.46 -0.23 -0.16 0.08 0.04 0.00 0.00 0.00 17 1 -0.38 -0.46 0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 19 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 20 1 0.01 0.04 -0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 21 1 -0.01 -0.05 0.03 0.07 0.23 -0.17 -0.08 -0.24 0.19 22 1 -0.01 0.04 0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 23 1 0.01 -0.05 -0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 43 44 45 A A A Frequencies -- 1403.4341 1453.8152 1464.4764 Red. masses -- 1.5893 2.5655 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0220 4.2184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 2 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 3 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 4 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 5 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 6 6 -0.01 0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 7 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 8 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 9 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 10 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 11 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 12 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 13 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 14 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 15 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 16 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 17 1 0.01 0.00 0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 18 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 19 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 0.01 0.00 0.00 20 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 21 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 22 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 23 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1482.7942 1521.1317 1540.2703 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0675 1.3317 6.2176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 2 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 3 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 4 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 5 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 6 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 7 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 8 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 9 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 10 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 11 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 12 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 13 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 15 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 17 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 18 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 19 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 20 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 21 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 22 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 23 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 49 50 51 A A A Frequencies -- 1559.5607 1583.0283 1601.6604 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0910 7.1354 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.06 0.00 0.00 0.00 -0.14 0.08 0.17 2 6 -0.01 -0.01 0.03 0.00 0.01 0.00 0.02 0.00 -0.03 3 6 -0.01 0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 4 6 -0.05 -0.08 0.06 0.00 0.00 0.00 0.14 0.08 -0.17 5 6 0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 0.16 6 6 0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 -0.16 7 1 -0.15 -0.21 0.10 0.00 0.00 0.00 0.09 0.45 -0.04 8 1 -0.15 0.21 0.10 0.00 0.00 0.00 -0.09 0.45 0.04 9 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 10 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 13 1 0.00 0.00 0.04 0.09 0.00 -0.68 0.00 0.00 0.00 14 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 16 1 -0.09 0.06 0.14 0.00 0.00 -0.01 0.02 0.00 0.01 17 1 -0.09 -0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 18 1 -0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 0.10 0.25 19 1 -0.06 0.09 0.02 0.00 0.00 0.00 0.14 0.10 -0.25 20 1 -0.14 -0.07 -0.37 -0.03 -0.04 -0.03 -0.04 -0.01 -0.23 21 1 0.28 -0.09 -0.22 0.04 -0.03 -0.03 0.11 -0.06 -0.09 22 1 -0.14 0.07 -0.37 -0.03 0.04 -0.03 0.04 -0.01 0.23 23 1 0.28 0.09 -0.22 0.04 0.03 -0.03 -0.11 -0.06 0.09 52 53 54 A A A Frequencies -- 3017.3660 3020.9942 3036.2988 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5680 106.8126 72.4653 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 -0.03 -0.02 -0.04 0.00 0.00 0.00 0.02 0.02 0.04 3 6 0.03 -0.02 0.04 0.00 0.00 0.00 0.02 -0.02 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.19 0.00 0.82 -0.01 0.00 -0.05 13 1 0.00 0.00 0.00 -0.52 0.00 -0.12 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 -0.01 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 20 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 0.19 -0.07 -0.04 21 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 -0.45 -0.21 -0.45 22 1 0.12 0.04 -0.02 0.04 0.01 -0.01 0.19 0.07 -0.04 23 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 -0.45 0.21 -0.45 55 56 57 A A A Frequencies -- 3061.2319 3069.1592 3087.4331 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3393 7.6700 35.9451 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 -0.06 0.02 0.01 0.06 -0.02 0.00 3 6 0.00 0.00 0.00 0.06 0.02 -0.01 0.06 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.08 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.00 0.50 0.00 0.00 0.00 0.02 0.00 0.09 13 1 0.83 0.00 0.15 0.00 0.00 0.00 0.05 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 19 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 20 1 0.06 -0.02 -0.02 0.62 -0.25 -0.18 -0.60 0.24 0.18 21 1 0.00 0.00 0.00 0.07 0.04 0.08 -0.12 -0.07 -0.14 22 1 0.06 0.02 -0.02 -0.62 -0.24 0.18 -0.60 -0.24 0.18 23 1 0.00 0.00 0.00 -0.07 0.04 -0.08 -0.12 0.07 -0.14 58 59 60 A A A Frequencies -- 3153.4976 3159.2624 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9101 5.8043 49.5663 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 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 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 5 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 6 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 7 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 8 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 0.00 0.00 0.00 0.00 18 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 19 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 20 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 21 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 22 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 23 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3185.8106 3290.8785 3307.6191 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7644 0.0867 1.5906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 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 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 0.04 -0.05 -0.02 -0.04 0.05 11 6 0.00 0.00 0.00 -0.02 0.04 0.05 -0.02 0.04 0.05 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 -0.18 -0.43 0.53 0.18 0.43 -0.53 17 1 0.00 0.00 0.00 0.18 -0.43 -0.53 0.17 -0.43 -0.52 18 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864011782.115621902.47086 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00003 Z 0.01598 -0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01270 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.8 (Joules/Mol) 121.69737 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.34 194.41 248.85 287.59 (Kelvin) 351.51 400.54 531.84 730.65 776.20 853.09 857.00 1017.81 1072.89 1126.47 1168.28 1201.31 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.75 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.25 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.081 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431313D-73 -73.365208 -168.929634 Total V=0 0.690995D+16 15.839475 36.471739 Vib (Bot) 0.913177D-87 -87.039445 -200.415729 Vib (Bot) 1 0.208391D+01 0.318879 0.734247 Vib (Bot) 2 0.165674D+01 0.219255 0.504854 Vib (Bot) 3 0.150677D+01 0.178046 0.409967 Vib (Bot) 4 0.116401D+01 0.065958 0.151873 Vib (Bot) 5 0.997598D+00 -0.001044 -0.002405 Vib (Bot) 6 0.801001D+00 -0.096367 -0.221893 Vib (Bot) 7 0.691207D+00 -0.160392 -0.369316 Vib (Bot) 8 0.492640D+00 -0.307471 -0.707977 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135126 Vib (Bot) 10 0.293817D+00 -0.531923 -1.224798 Vib (Bot) 11 0.253666D+00 -0.595738 -1.371738 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379096 Vib (V=0) 0.146298D+03 2.165238 4.985644 Vib (V=0) 1 0.264306D+01 0.422106 0.971936 Vib (V=0) 2 0.223055D+01 0.348412 0.802247 Vib (V=0) 3 0.208756D+01 0.319639 0.735996 Vib (V=0) 4 0.176686D+01 0.247201 0.569202 Vib (V=0) 5 0.161589D+01 0.208411 0.479883 Vib (V=0) 6 0.144425D+01 0.159641 0.367588 Vib (V=0) 7 0.135309D+01 0.131327 0.302393 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640705D+06 5.806658 13.370324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016995 -0.000007501 -0.000003321 2 6 0.000006835 0.000005439 0.000013409 3 6 0.000006589 -0.000006206 0.000010177 4 6 -0.000006797 0.000010357 -0.000000541 5 6 -0.000002684 0.000010377 -0.000002770 6 6 0.000005739 -0.000011756 -0.000004574 7 1 -0.000000242 0.000000682 -0.000001128 8 1 0.000000108 -0.000001001 -0.000000731 9 6 0.000043655 -0.000000417 -0.000039082 10 6 0.000010178 0.000030043 0.000016990 11 6 -0.000005006 -0.000028838 0.000011703 12 1 0.000010069 -0.000000035 -0.000004055 13 1 0.000001156 -0.000000585 -0.000003267 14 8 -0.000012183 0.000050387 0.000017351 15 8 -0.000015427 -0.000050962 0.000016329 16 1 -0.000004425 0.000001928 -0.000003151 17 1 -0.000000712 -0.000002009 0.000000009 18 1 0.000000979 -0.000000096 -0.000004827 19 1 0.000003830 0.000000572 -0.000003093 20 1 -0.000008250 0.000005015 -0.000009422 21 1 -0.000003483 -0.000001366 0.000001009 22 1 -0.000009705 -0.000005219 -0.000008329 23 1 -0.000003231 0.000001191 0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050962 RMS 0.000014091 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043275 RMS 0.000005966 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 --- -0.03191 0.00087 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R12 R3 D85 D87 D94 1 -0.56546 -0.56530 -0.16958 0.16957 0.14497 D91 D82 D86 R21 D49 1 -0.14494 -0.11838 0.11837 0.11437 -0.11053 Angle between quadratic step and forces= 82.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025773 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.00000 0.00000 0.00003 0.00003 2.86316 R2 2.62031 0.00001 0.00000 -0.00002 -0.00002 2.62029 R3 4.37595 -0.00001 0.00000 -0.00005 -0.00005 4.37590 R4 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R5 2.94449 0.00000 0.00000 0.00004 0.00004 2.94454 R6 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R7 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R8 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R9 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R10 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R11 2.62035 0.00000 0.00000 -0.00006 -0.00006 2.62029 R12 4.37535 -0.00001 0.00000 0.00054 0.00054 4.37589 R13 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R14 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R15 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R18 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R19 2.69195 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R20 2.69197 -0.00004 0.00000 -0.00018 -0.00018 2.69179 R21 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R22 2.63220 -0.00001 0.00000 0.00000 0.00000 2.63220 R23 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R24 2.63227 -0.00002 0.00000 -0.00006 -0.00006 2.63220 R25 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R26 4.44343 0.00000 0.00000 -0.00227 -0.00227 4.44116 R27 4.44347 -0.00001 0.00000 -0.00231 -0.00231 4.44116 A1 2.09871 0.00000 0.00000 0.00006 0.00006 2.09878 A2 1.63583 0.00000 0.00000 -0.00004 -0.00004 1.63578 A3 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A4 1.72731 0.00000 0.00000 0.00003 0.00003 1.72733 A5 2.08087 0.00000 0.00000 -0.00005 -0.00005 2.08081 A6 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A7 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A8 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A9 1.87942 0.00000 0.00000 0.00005 0.00005 1.87947 A10 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A11 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A12 1.84424 0.00000 0.00000 0.00003 0.00003 1.84427 A13 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A14 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A15 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A16 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A17 1.87940 0.00000 0.00000 0.00007 0.00007 1.87947 A18 1.84426 0.00000 0.00000 0.00001 0.00001 1.84427 A19 2.09865 0.00000 0.00000 0.00012 0.00012 2.09878 A20 1.63595 0.00000 0.00000 -0.00017 -0.00017 1.63579 A21 2.01640 0.00000 0.00000 0.00004 0.00004 2.01644 A22 1.72743 0.00000 0.00000 -0.00009 -0.00009 1.72734 A23 2.08085 0.00000 0.00000 -0.00003 -0.00003 2.08081 A24 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A25 2.06738 0.00000 0.00000 0.00003 0.00003 2.06741 A26 2.09940 0.00000 0.00000 -0.00001 -0.00001 2.09938 A27 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A28 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A29 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A30 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A31 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A32 1.91791 0.00000 0.00000 -0.00003 -0.00002 1.91789 A33 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A34 1.91616 0.00000 0.00000 0.00000 0.00000 1.91615 A35 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A36 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A37 1.86424 0.00000 0.00000 0.00005 0.00005 1.86429 A38 1.86554 0.00001 0.00000 0.00004 0.00004 1.86557 A39 1.54407 0.00000 0.00000 0.00006 0.00006 1.54413 A40 1.90236 -0.00001 0.00000 -0.00008 -0.00008 1.90228 A41 2.21850 0.00000 0.00000 0.00003 0.00003 2.21853 A42 1.99456 0.00000 0.00000 -0.00004 -0.00004 1.99452 A43 1.86438 0.00000 0.00000 -0.00008 -0.00008 1.86430 A44 1.86557 0.00001 0.00000 0.00000 0.00000 1.86557 A45 1.54427 0.00000 0.00000 -0.00013 -0.00013 1.54414 A46 1.90229 -0.00001 0.00000 -0.00002 -0.00002 1.90228 A47 2.21840 0.00000 0.00000 0.00013 0.00013 2.21853 A48 1.99449 0.00000 0.00000 0.00003 0.00003 1.99452 A49 1.82354 0.00000 0.00000 0.00044 0.00044 1.82398 A50 1.82356 0.00000 0.00000 0.00042 0.00042 1.82398 A51 1.05488 0.00001 0.00000 0.00065 0.00065 1.05553 A52 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86544 A53 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A54 2.15586 -0.00001 0.00000 -0.00018 -0.00018 2.15568 A55 2.15582 -0.00001 0.00000 -0.00014 -0.00014 2.15568 D1 -0.56924 0.00000 0.00000 0.00003 0.00003 -0.56920 D2 -2.75011 0.00000 0.00000 0.00008 0.00008 -2.75003 D3 1.53590 0.00000 0.00000 0.00007 0.00007 1.53598 D4 1.22214 0.00000 0.00000 0.00005 0.00005 1.22219 D5 -0.95874 0.00000 0.00000 0.00010 0.00010 -0.95864 D6 -2.95591 0.00000 0.00000 0.00009 0.00009 -2.95581 D7 3.01199 0.00000 0.00000 0.00001 0.00001 3.01200 D8 0.83112 0.00000 0.00000 0.00006 0.00006 0.83118 D9 -1.16605 0.00000 0.00000 0.00005 0.00005 -1.16600 D10 0.60099 0.00000 0.00000 -0.00007 -0.00007 0.60092 D11 -2.78337 0.00000 0.00000 -0.00013 -0.00013 -2.78350 D12 -1.13878 0.00000 0.00000 -0.00005 -0.00005 -1.13883 D13 1.76004 0.00000 0.00000 -0.00011 -0.00011 1.75993 D14 -2.99627 0.00000 0.00000 -0.00003 -0.00003 -2.99630 D15 -0.09745 0.00000 0.00000 -0.00009 -0.00009 -0.09753 D16 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D17 0.90164 -0.00001 0.00000 -0.00009 -0.00009 0.90154 D18 2.90782 0.00000 0.00000 -0.00011 -0.00011 2.90771 D19 0.98650 0.00000 0.00000 0.00002 0.00002 0.98652 D20 3.02084 -0.00001 0.00000 -0.00003 -0.00003 3.02080 D21 -1.25617 0.00000 0.00000 -0.00005 -0.00005 -1.25622 D22 3.11379 0.00000 0.00000 -0.00004 -0.00004 3.11376 D23 -1.13505 -0.00001 0.00000 -0.00009 -0.00009 -1.13514 D24 0.87113 0.00000 0.00000 -0.00010 -0.00010 0.87102 D25 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D26 -2.16025 0.00001 0.00000 0.00026 0.00026 -2.16000 D27 2.08896 0.00000 0.00000 0.00021 0.00021 2.08918 D28 2.15998 -0.00001 0.00000 0.00001 0.00001 2.15999 D29 -0.00014 0.00000 0.00000 0.00013 0.00013 0.00000 D30 -2.03411 0.00000 0.00000 0.00009 0.00009 -2.03402 D31 -2.08925 0.00000 0.00000 0.00007 0.00007 -2.08919 D32 2.03382 0.00000 0.00000 0.00019 0.00019 2.03401 D33 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D34 1.77083 0.00000 0.00000 0.00041 0.00041 1.77124 D35 -0.42079 0.00000 0.00000 0.00048 0.00048 -0.42031 D36 -2.49266 0.00000 0.00000 0.00043 0.00043 -2.49223 D37 0.56949 0.00000 0.00000 -0.00028 -0.00028 0.56921 D38 -1.22209 0.00000 0.00000 -0.00009 -0.00009 -1.22219 D39 -3.01202 0.00000 0.00000 0.00002 0.00002 -3.01200 D40 2.75036 0.00000 0.00000 -0.00033 -0.00033 2.75004 D41 0.95878 0.00000 0.00000 -0.00014 -0.00014 0.95864 D42 -0.83115 0.00000 0.00000 -0.00003 -0.00003 -0.83118 D43 -1.53565 0.00000 0.00000 -0.00032 -0.00032 -1.53597 D44 2.95595 0.00000 0.00000 -0.00014 -0.00014 2.95582 D45 1.16603 0.00000 0.00000 -0.00003 -0.00003 1.16600 D46 0.42099 0.00000 0.00000 -0.00067 -0.00067 0.42032 D47 -1.77064 0.00000 0.00000 -0.00060 -0.00060 -1.77124 D48 2.49288 0.00000 0.00000 -0.00064 -0.00064 2.49224 D49 -0.60118 0.00000 0.00000 0.00025 0.00025 -0.60093 D50 2.78327 0.00000 0.00000 0.00023 0.00023 2.78350 D51 1.13880 0.00000 0.00000 0.00003 0.00003 1.13883 D52 -1.75993 0.00000 0.00000 0.00001 0.00001 -1.75993 D53 2.99637 0.00000 0.00000 -0.00007 -0.00007 2.99630 D54 0.09764 0.00000 0.00000 -0.00010 -0.00010 0.09754 D55 1.13267 0.00000 0.00000 0.00007 0.00007 1.13274 D56 -0.90167 0.00001 0.00000 0.00013 0.00013 -0.90154 D57 -2.90786 0.00000 0.00000 0.00014 0.00014 -2.90771 D58 -0.98651 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D59 -3.02086 0.00001 0.00000 0.00005 0.00005 -3.02080 D60 1.25615 0.00000 0.00000 0.00007 0.00007 1.25621 D61 -3.11382 0.00000 0.00000 0.00006 0.00006 -3.11376 D62 1.13502 0.00001 0.00000 0.00012 0.00012 1.13514 D63 -0.87117 0.00000 0.00000 0.00014 0.00014 -0.87103 D64 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D65 -2.90000 0.00000 0.00000 -0.00003 -0.00003 -2.90002 D66 2.90008 0.00000 0.00000 -0.00006 -0.00006 2.90002 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -2.59492 0.00000 0.00000 0.00040 0.00040 -2.59452 D69 2.59494 0.00000 0.00000 -0.00042 -0.00042 2.59452 D70 1.57605 0.00001 0.00000 0.00041 0.00041 1.57646 D71 0.48272 0.00000 0.00000 -0.00040 -0.00040 0.48232 D72 -0.48274 0.00000 0.00000 0.00042 0.00042 -0.48232 D73 -1.57607 -0.00001 0.00000 -0.00039 -0.00039 -1.57646 D74 -1.92787 0.00000 0.00000 0.00067 0.00067 -1.92720 D75 2.24025 0.00000 0.00000 0.00067 0.00067 2.24092 D76 0.15774 0.00000 0.00000 0.00065 0.00065 0.15839 D77 1.92793 0.00000 0.00000 -0.00073 -0.00073 1.92720 D78 -2.24021 0.00000 0.00000 -0.00071 -0.00071 -2.24092 D79 -0.15769 0.00000 0.00000 -0.00070 -0.00070 -0.15839 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 2.00981 0.00000 0.00000 -0.00005 -0.00005 2.00976 D82 -1.76597 0.00000 0.00000 0.00019 0.00019 -1.76579 D83 -2.00973 -0.00001 0.00000 -0.00003 -0.00003 -2.00976 D84 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D85 2.50748 0.00000 0.00000 0.00016 0.00016 2.50764 D86 1.76564 0.00000 0.00000 0.00014 0.00014 1.76578 D87 -2.50773 0.00000 0.00000 0.00009 0.00009 -2.50765 D88 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D89 -1.91045 0.00000 0.00000 0.00045 0.00045 -1.91001 D90 0.09844 0.00000 0.00000 0.00048 0.00048 0.09893 D91 2.69543 -0.00001 0.00000 0.00037 0.00037 2.69580 D92 1.91047 0.00000 0.00000 -0.00046 -0.00046 1.91001 D93 -0.09857 0.00000 0.00000 -0.00035 -0.00035 -0.09893 D94 -2.69519 0.00000 0.00000 -0.00061 -0.00061 -2.69579 D95 -1.26691 0.00000 0.00000 -0.00087 -0.00087 -1.26777 D96 0.45492 0.00000 0.00000 -0.00050 -0.00050 0.45443 D97 1.26678 0.00000 0.00000 0.00098 0.00098 1.26777 D98 -0.45501 0.00000 0.00000 0.00058 0.00058 -0.45443 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002064 0.001800 NO RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-2.605141D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C9H12O2|AS6115|21- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||exo TS opt B3LYP||0,1|C,1.176114607,1.3646055765,0.1163954 885|C,0.7295588454,0.7792153804,1.4405758934|C,0.7296255109,-0.7789433 364,1.4406557801|C,1.1760567114,-1.3644466993,0.1164671908|C,2.1184006 637,-0.7038401438,-0.6570520955|C,2.1183784817,0.7039159058,-0.6571145 295|H,2.6839506112,-1.2443800749,-1.4135982362|H,2.6839132238,1.244401 585,-1.4137135505|C,-2.4318109654,-0.0001212714,0.3347955669|C,-0.7398 596086,0.6944837992,-0.998156946|C,-0.7397151628,-0.6947337303,-0.9980 196699|H,-2.264890081,-0.0000186622,1.420701021|H,-3.5084483292,-0.000 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0.00000833,0.00000323,-0.00000119,-0.00000131|||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 9 minutes 41.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 15:16:13 2018.