Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder \pn\endots_moly.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) ram1 geom=connectivity genchk pop=full gfpri nt ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,71=2,116=1,135=40,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.98705 0.74412 1.44608 C -1.27371 1.4192 0.22801 C -1.33801 -1.32406 0.28704 C -1.05335 -0.59738 1.46034 H -0.93982 1.40717 2.31317 H -1.07296 -1.22768 2.35497 C 0.3822 0.66192 -0.93392 H 0.08171 1.17006 -1.81133 C 0.33495 -0.67678 -0.91621 H -0.00654 -1.19543 -1.77396 H -1.06097 -2.34638 0.21196 H -1.03493 2.42811 0.05513 C -2.3188 0.77511 -0.5859 H -2.42996 1.27131 -1.58922 H -3.18312 1.12178 0.04092 O 2.21404 -0.05091 0.11531 C 1.49649 1.10979 -0.18907 O 2.07238 2.1629 0.02796 C 1.43054 -1.17396 -0.16715 O 1.94632 -2.25433 0.06715 C -2.41225 -0.73464 -0.73622 H -2.19209 -0.96449 -1.75778 H -3.38616 -1.10291 -0.48966 Add virtual bond connecting atoms C7 and C2 Dist= 4.08D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.08D+00. Add virtual bond connecting atoms H10 and H22 Dist= 4.15D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4218 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0926 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.16 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0511 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.4729 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4092 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.16 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0618 calculate D2E/DX2 analytically ! ! R10 R(3,21) 1.5964 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0945 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0575 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3397 calculate D2E/DX2 analytically ! ! R14 R(7,17) 1.4132 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0589 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4172 calculate D2E/DX2 analytically ! ! R17 R(10,22) 2.1978 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.1248 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.1226 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.5201 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3981 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.3982 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.2198 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.2199 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.07 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2511 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 113.6072 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.8558 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.0373 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 123.4252 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 114.1307 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 94.2373 calculate D2E/DX2 analytically ! ! A8 A(7,2,13) 95.3583 calculate D2E/DX2 analytically ! ! A9 A(12,2,13) 119.3429 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.7911 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1759 calculate D2E/DX2 analytically ! ! A12 A(4,3,21) 118.6347 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 92.6964 calculate D2E/DX2 analytically ! ! A14 A(9,3,21) 93.0655 calculate D2E/DX2 analytically ! ! A15 A(11,3,21) 119.06 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.0751 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.7807 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 112.3317 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 93.4412 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.433 calculate D2E/DX2 analytically ! ! A21 A(2,7,17) 102.1131 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 118.7578 calculate D2E/DX2 analytically ! ! A23 A(8,7,17) 120.6029 calculate D2E/DX2 analytically ! ! A24 A(9,7,17) 109.7268 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5198 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 93.1347 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 101.4892 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 119.3471 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 109.286 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 120.3705 calculate D2E/DX2 analytically ! ! A31 A(9,10,22) 105.2637 calculate D2E/DX2 analytically ! ! A32 A(2,13,14) 111.7222 calculate D2E/DX2 analytically ! ! A33 A(2,13,15) 95.8954 calculate D2E/DX2 analytically ! ! A34 A(2,13,21) 122.1799 calculate D2E/DX2 analytically ! ! A35 A(14,13,15) 106.603 calculate D2E/DX2 analytically ! ! A36 A(14,13,21) 110.1119 calculate D2E/DX2 analytically ! ! A37 A(15,13,21) 108.337 calculate D2E/DX2 analytically ! ! A38 A(17,16,19) 109.5869 calculate D2E/DX2 analytically ! ! A39 A(7,17,16) 104.8524 calculate D2E/DX2 analytically ! ! A40 A(7,17,18) 137.7054 calculate D2E/DX2 analytically ! ! A41 A(16,17,18) 115.8304 calculate D2E/DX2 analytically ! ! A42 A(9,19,16) 104.9628 calculate D2E/DX2 analytically ! ! A43 A(9,19,20) 137.6506 calculate D2E/DX2 analytically ! ! A44 A(16,19,20) 115.8247 calculate D2E/DX2 analytically ! ! A45 A(3,21,13) 105.186 calculate D2E/DX2 analytically ! ! A46 A(3,21,22) 113.2157 calculate D2E/DX2 analytically ! ! A47 A(3,21,23) 109.7373 calculate D2E/DX2 analytically ! ! A48 A(13,21,22) 107.1648 calculate D2E/DX2 analytically ! ! A49 A(13,21,23) 112.0249 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.4712 calculate D2E/DX2 analytically ! ! A51 A(10,22,21) 103.5452 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.6988 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -165.2202 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 34.8911 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 127.358 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 26.8365 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) -133.0522 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 2.9073 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.9584 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.0676 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.202 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 178.0528 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.1767 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,17) -59.6356 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -57.3156 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.1917 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,17) 64.996 calculate D2E/DX2 analytically ! ! D17 D(13,2,7,8) 62.7165 calculate D2E/DX2 analytically ! ! D18 D(13,2,7,9) -59.1597 calculate D2E/DX2 analytically ! ! D19 D(13,2,7,17) -174.972 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) -173.4176 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,15) 76.0734 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,21) -39.9449 calculate D2E/DX2 analytically ! ! D23 D(7,2,13,14) -72.1207 calculate D2E/DX2 analytically ! ! D24 D(7,2,13,15) 177.3703 calculate D2E/DX2 analytically ! ! D25 D(7,2,13,21) 61.352 calculate D2E/DX2 analytically ! ! D26 D(12,2,13,14) 25.8033 calculate D2E/DX2 analytically ! ! D27 D(12,2,13,15) -84.7056 calculate D2E/DX2 analytically ! ! D28 D(12,2,13,21) 159.276 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 60.0701 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -129.6808 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 158.4066 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -31.3443 calculate D2E/DX2 analytically ! ! D33 D(21,3,4,1) -38.3305 calculate D2E/DX2 analytically ! ! D34 D(21,3,4,6) 131.9186 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -52.8504 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -175.5462 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) 62.5947 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -173.9468 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 63.3574 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) -58.5017 calculate D2E/DX2 analytically ! ! D41 D(21,3,9,7) 66.7467 calculate D2E/DX2 analytically ! ! D42 D(21,3,9,10) -55.9491 calculate D2E/DX2 analytically ! ! D43 D(21,3,9,19) -177.8082 calculate D2E/DX2 analytically ! ! D44 D(4,3,21,13) 30.1472 calculate D2E/DX2 analytically ! ! D45 D(4,3,21,22) 146.8374 calculate D2E/DX2 analytically ! ! D46 D(4,3,21,23) -90.5312 calculate D2E/DX2 analytically ! ! D47 D(9,3,21,13) -71.6015 calculate D2E/DX2 analytically ! ! D48 D(9,3,21,22) 45.0887 calculate D2E/DX2 analytically ! ! D49 D(9,3,21,23) 167.7201 calculate D2E/DX2 analytically ! ! D50 D(11,3,21,13) -166.4002 calculate D2E/DX2 analytically ! ! D51 D(11,3,21,22) -49.7101 calculate D2E/DX2 analytically ! ! D52 D(11,3,21,23) 72.9214 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -1.048 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 104.3714 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) -111.4096 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -105.8265 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.4071 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) 143.8119 calculate D2E/DX2 analytically ! ! D59 D(17,7,9,3) 109.7144 calculate D2E/DX2 analytically ! ! D60 D(17,7,9,10) -144.8661 calculate D2E/DX2 analytically ! ! D61 D(17,7,9,19) -0.6472 calculate D2E/DX2 analytically ! ! D62 D(2,7,17,16) 122.9196 calculate D2E/DX2 analytically ! ! D63 D(2,7,17,18) -73.0635 calculate D2E/DX2 analytically ! ! D64 D(8,7,17,16) -135.6448 calculate D2E/DX2 analytically ! ! D65 D(8,7,17,18) 28.3721 calculate D2E/DX2 analytically ! ! D66 D(9,7,17,16) 8.0523 calculate D2E/DX2 analytically ! ! D67 D(9,7,17,18) 172.0693 calculate D2E/DX2 analytically ! ! D68 D(3,9,10,22) 38.179 calculate D2E/DX2 analytically ! ! D69 D(7,9,10,22) -76.3209 calculate D2E/DX2 analytically ! ! D70 D(19,9,10,22) 143.4451 calculate D2E/DX2 analytically ! ! D71 D(3,9,19,16) -122.6489 calculate D2E/DX2 analytically ! ! D72 D(3,9,19,20) 73.0809 calculate D2E/DX2 analytically ! ! D73 D(7,9,19,16) -7.0314 calculate D2E/DX2 analytically ! ! D74 D(7,9,19,20) -171.3016 calculate D2E/DX2 analytically ! ! D75 D(10,9,19,16) 136.7608 calculate D2E/DX2 analytically ! ! D76 D(10,9,19,20) -27.5094 calculate D2E/DX2 analytically ! ! D77 D(9,10,22,21) -21.2933 calculate D2E/DX2 analytically ! ! D78 D(2,13,21,3) 7.571 calculate D2E/DX2 analytically ! ! D79 D(2,13,21,22) -113.1819 calculate D2E/DX2 analytically ! ! D80 D(2,13,21,23) 126.7328 calculate D2E/DX2 analytically ! ! D81 D(14,13,21,3) 141.6856 calculate D2E/DX2 analytically ! ! D82 D(14,13,21,22) 20.9327 calculate D2E/DX2 analytically ! ! D83 D(14,13,21,23) -99.1525 calculate D2E/DX2 analytically ! ! D84 D(15,13,21,3) -102.0867 calculate D2E/DX2 analytically ! ! D85 D(15,13,21,22) 137.1604 calculate D2E/DX2 analytically ! ! D86 D(15,13,21,23) 17.0751 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,7) -12.5685 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,18) 179.3117 calculate D2E/DX2 analytically ! ! D89 D(17,16,19,9) 12.2104 calculate D2E/DX2 analytically ! ! D90 D(17,16,19,20) -179.4956 calculate D2E/DX2 analytically ! ! D91 D(3,21,22,10) -27.0713 calculate D2E/DX2 analytically ! ! D92 D(13,21,22,10) 88.4474 calculate D2E/DX2 analytically ! ! D93 D(23,21,22,10) -149.8503 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987050 0.744117 1.446077 2 6 0 -1.273713 1.419199 0.228013 3 6 0 -1.338010 -1.324061 0.287042 4 6 0 -1.053355 -0.597377 1.460338 5 1 0 -0.939821 1.407169 2.313174 6 1 0 -1.072958 -1.227676 2.354966 7 6 0 0.382195 0.661921 -0.933923 8 1 0 0.081705 1.170059 -1.811333 9 6 0 0.334953 -0.676781 -0.916212 10 1 0 -0.006537 -1.195430 -1.773959 11 1 0 -1.060966 -2.346377 0.211962 12 1 0 -1.034932 2.428114 0.055131 13 6 0 -2.318799 0.775107 -0.585896 14 1 0 -2.429962 1.271314 -1.589221 15 1 0 -3.183118 1.121781 0.040919 16 8 0 2.214044 -0.050909 0.115312 17 6 0 1.496486 1.109786 -0.189067 18 8 0 2.072382 2.162897 0.027964 19 6 0 1.430537 -1.173960 -0.167154 20 8 0 1.946321 -2.254325 0.067149 21 6 0 -2.412253 -0.734635 -0.736216 22 1 0 -2.192094 -0.964491 -1.757782 23 1 0 -3.386157 -1.102907 -0.489664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421827 0.000000 3 C 2.396643 2.744648 0.000000 4 C 1.343207 2.373555 1.409156 0.000000 5 H 1.092577 2.111758 3.423942 2.181381 0.000000 6 H 2.172884 3.401496 2.087068 1.094541 2.638537 7 C 2.746997 2.160000 2.897239 3.062536 3.584238 8 H 3.454618 2.461334 3.555194 3.887933 4.255737 9 C 3.057295 2.879269 2.160000 2.753488 4.049300 10 H 3.884827 3.528444 2.457050 3.451692 4.934491 11 H 3.328612 3.771615 1.061847 2.148837 4.303356 12 H 2.184690 1.051102 3.771533 3.335948 2.479946 13 C 2.429697 1.472924 2.475980 2.769862 3.271954 14 H 3.401907 2.158963 3.383592 3.832345 4.179433 15 H 2.634353 1.941466 3.073621 3.083204 3.205771 16 O 3.556684 3.786604 3.777234 3.575418 4.111381 17 C 2.995891 2.818456 3.766253 3.483767 3.505030 18 O 3.658430 3.433578 4.884340 4.409199 3.855733 19 C 3.482278 3.767439 2.809569 3.025045 4.293350 20 O 4.415514 4.887666 3.420611 3.699258 5.175035 21 C 2.996718 2.620117 1.596396 2.586561 4.006764 22 H 3.825727 3.235550 2.245007 3.433336 4.875001 23 H 3.593648 3.367269 2.201610 3.082213 4.487866 6 7 8 9 10 6 H 0.000000 7 C 4.062615 0.000000 8 H 4.943726 1.057519 0.000000 9 C 3.603652 1.339653 2.067896 0.000000 10 H 4.264542 2.075217 2.367429 1.058935 0.000000 11 H 2.417458 3.527836 4.214824 2.451310 2.525942 12 H 4.319200 2.471016 2.512623 3.529939 4.187272 13 C 3.769871 2.725675 2.723987 3.042941 3.262065 14 H 4.862410 2.951102 2.523501 3.448590 3.462938 15 H 3.915040 3.724681 3.753963 4.065434 4.330579 16 O 4.147916 2.228158 3.122433 2.233101 3.132133 17 C 4.305563 1.413166 2.153366 2.251604 3.175686 18 O 5.177266 2.456600 2.886439 3.460332 4.341335 19 C 3.554077 2.248870 3.164979 1.417243 2.155798 20 O 3.924814 3.457330 4.328036 2.460112 2.885237 21 C 3.404734 3.130240 3.317162 2.753704 2.660209 22 H 4.270413 3.154509 3.119188 2.678989 2.197784 23 H 3.668566 4.184790 4.351925 3.769640 3.616601 11 12 13 14 15 11 H 0.000000 12 H 4.777137 0.000000 13 C 3.458668 2.188986 0.000000 14 H 4.266861 2.447077 1.124829 0.000000 15 H 4.069509 2.514242 1.122554 1.801933 0.000000 16 O 4.000526 4.087178 4.660542 5.120595 5.523594 17 C 4.318153 2.864560 3.850439 4.171752 4.685267 18 O 5.494113 3.118731 4.645993 4.866344 5.357646 19 C 2.779547 4.370685 4.246378 4.785926 5.157474 20 O 3.012179 5.550969 5.272113 5.858801 6.140841 21 C 2.307104 3.539241 1.520083 2.179854 2.155099 22 H 2.658750 4.016895 2.101327 2.254732 2.927453 23 H 2.728554 4.277052 2.162280 2.785725 2.296079 16 17 18 19 20 16 O 0.000000 17 C 1.398123 0.000000 18 O 2.220052 1.219754 0.000000 19 C 1.398182 2.284803 3.403622 0.000000 20 O 2.220144 3.403710 4.419194 1.219886 0.000000 21 C 4.753441 4.356547 5.393664 3.909460 4.685299 22 H 4.874132 4.513216 5.581684 3.961998 4.703246 23 H 5.730178 5.369038 6.381932 4.828002 5.483714 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.019159 -0.733277 1.442328 2 6 0 1.302019 -1.392907 0.214944 3 6 0 1.321506 1.350431 0.297494 4 6 0 1.063365 0.608963 1.467670 5 1 0 0.993582 -1.404508 2.304024 6 1 0 1.083481 1.231732 2.367544 7 6 0 -0.380359 -0.653358 -0.920077 8 1 0 -0.082266 -1.148791 -1.805533 9 6 0 -0.355123 0.685743 -0.891078 10 1 0 -0.032836 1.217430 -1.748273 11 1 0 1.026636 2.368589 0.234840 12 1 0 1.077910 -2.404135 0.036036 13 6 0 2.326208 -0.724429 -0.605836 14 1 0 2.433271 -1.210005 -1.614793 15 1 0 3.203787 -1.062033 0.007358 16 8 0 -2.210772 0.019669 0.157565 17 6 0 -1.477842 -1.126201 -0.165764 18 8 0 -2.033477 -2.190623 0.048893 19 6 0 -1.449534 1.158052 -0.124417 20 8 0 -1.980261 2.227584 0.125685 21 6 0 2.392746 0.787909 -0.743895 22 1 0 2.156286 1.022891 -1.760640 23 1 0 3.363356 1.170246 -0.505915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2678598 0.8339816 0.6404004 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.925932134689 -1.385693069565 2.725604022351 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.460459644689 -2.632212292350 0.406185110594 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.497284192938 2.551944286571 0.562182345918 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.009467883241 1.150774096160 2.773493659408 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.877597872385 -2.654135522980 4.353973499599 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.047482415108 2.327636482512 4.474010125317 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -0.718774197089 -1.234667827301 -1.738692926446 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -0.155460471634 -2.170900305261 -3.411962583181 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 -0.671085973548 1.295866562878 -1.683894082344 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.062051264821 2.300608371880 -3.303757342457 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.940060468217 4.475983764148 0.443782377900 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 2.036954203131 -4.543156161305 0.068098252352 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 4.395896463987 -1.368973175408 -1.144864528437 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 4.598216489805 -2.286578651659 -3.051516951999 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 6.054279321409 -2.006952309789 0.013903769797 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom O16 Shell 16 SP 6 bf 37 - 40 -4.177754201848 0.037168850482 0.297754871927 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -2.792715920831 -2.128212278473 -0.313247695760 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 45 - 48 -3.842715000263 -4.139676976491 0.092393964793 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 -2.739221908480 2.188400412705 -0.235114327555 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 53 - 56 -3.742150336216 4.209522930795 0.237510825941 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 57 - 60 4.521635130226 1.488931357690 -1.405758315384 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 61 - 61 4.074790347398 1.932983927262 -3.327127407130 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 62 - 62 6.355822226692 2.211443529469 -0.956040615555 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7436756624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.212201434773E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.31D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.48D-04 Max=7.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.75D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.07D-05 Max=5.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.23D-06 Max=1.08D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.67D-06 Max=2.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.97D-07 Max=5.84D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 56 RMS=9.56D-08 Max=1.74D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 13 RMS=2.13D-08 Max=2.52D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.72D-09 Max=3.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58873 -1.46768 -1.44243 -1.37096 -1.25857 Alpha occ. eigenvalues -- -1.20505 -1.18157 -0.99452 -0.90585 -0.87309 Alpha occ. eigenvalues -- -0.83014 -0.82218 -0.68797 -0.66996 -0.66137 Alpha occ. eigenvalues -- -0.64991 -0.62891 -0.60324 -0.58677 -0.57295 Alpha occ. eigenvalues -- -0.55251 -0.54197 -0.53945 -0.53702 -0.53128 Alpha occ. eigenvalues -- -0.49617 -0.47446 -0.46003 -0.44738 -0.44096 Alpha occ. eigenvalues -- -0.42716 -0.42056 -0.38220 -0.33667 Alpha virt. eigenvalues -- -0.03479 -0.03082 0.02458 0.05555 0.06237 Alpha virt. eigenvalues -- 0.08500 0.09829 0.10953 0.11386 0.11661 Alpha virt. eigenvalues -- 0.12046 0.12128 0.13066 0.13798 0.14399 Alpha virt. eigenvalues -- 0.14630 0.15100 0.15285 0.15682 0.15833 Alpha virt. eigenvalues -- 0.15900 0.16308 0.17063 0.17824 0.19018 Alpha virt. eigenvalues -- 0.20402 0.23342 0.23749 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.58873 -1.46768 -1.44243 -1.37096 -1.25857 1 1 C 1S 0.13113 0.35216 0.00642 0.06377 0.17190 2 1PX 0.00045 0.03719 -0.00288 0.00983 0.02714 3 1PY 0.02117 0.05705 -0.00926 0.00834 0.03037 4 1PZ -0.04213 -0.08634 -0.00491 -0.01002 -0.00635 5 2 C 1S 0.14308 0.34896 0.02289 0.05530 0.08427 6 1PX -0.01271 0.03655 -0.00987 0.01333 0.04680 7 1PY 0.03990 0.09364 -0.00263 0.00954 0.02106 8 1PZ -0.00043 0.02481 -0.00220 0.01108 0.05234 9 3 C 1S 0.13086 0.29948 -0.03471 0.04426 0.03622 10 1PX -0.01725 0.02164 0.00969 0.01011 0.03910 11 1PY -0.03748 -0.08909 0.00024 -0.00906 -0.02247 12 1PZ -0.00125 0.02362 0.00112 0.01110 0.05133 13 4 C 1S 0.12852 0.34032 -0.01908 0.06051 0.15333 14 1PX -0.00270 0.02684 0.00162 0.00787 0.02068 15 1PY -0.02059 -0.06179 -0.00764 -0.01035 -0.04309 16 1PZ -0.04087 -0.08087 0.00733 -0.00854 0.00075 17 5 H 1S 0.03265 0.09226 0.00359 0.01912 0.05530 18 6 H 1S 0.03191 0.08881 -0.00691 0.01802 0.04847 19 7 C 1S 0.33347 0.05007 0.07626 -0.12703 -0.44010 20 1PX -0.07066 0.07620 -0.03985 0.02306 0.02047 21 1PY 0.06918 0.00846 -0.05534 -0.07345 -0.11020 22 1PZ 0.05946 0.00296 0.02310 -0.00547 0.01775 23 8 H 1S 0.09221 0.03021 0.02902 -0.02738 -0.15264 24 9 C 1S 0.33153 0.04496 -0.07958 -0.12775 -0.44744 25 1PX -0.07330 0.07488 0.03585 0.02484 0.02230 26 1PY -0.07020 -0.01453 -0.05429 0.07207 0.10423 27 1PZ 0.05529 0.00056 -0.02498 -0.00274 0.02075 28 10 H 1S 0.09148 0.02848 -0.03081 -0.02746 -0.15613 29 11 H 1S 0.04299 0.08047 -0.01899 0.01508 -0.00391 30 12 H 1S 0.04576 0.09716 0.01451 0.01823 0.01415 31 13 C 1S 0.11305 0.34192 0.00268 0.05805 0.09030 32 1PX -0.02955 -0.05459 -0.00328 -0.00335 0.00760 33 1PY 0.01180 0.03515 -0.00612 0.00463 0.00276 34 1PZ 0.01813 0.05753 0.00112 0.01170 0.03137 35 14 H 1S 0.03397 0.09826 0.00191 0.01578 0.01842 36 15 H 1S 0.03639 0.12101 0.00102 0.02324 0.04527 37 16 O 1S 0.46813 -0.28058 0.00427 -0.34024 0.57785 38 1PX 0.14495 -0.05273 -0.00088 -0.08735 0.01357 39 1PY -0.00092 -0.00170 -0.12859 0.00038 0.00003 40 1PZ -0.06487 0.02537 -0.00265 0.04064 0.01147 41 17 C 1S 0.37322 -0.14482 0.34330 0.09030 -0.04619 42 1PX -0.00958 0.07451 -0.08891 -0.07444 -0.17549 43 1PY 0.09446 -0.01118 -0.16996 -0.28641 0.05170 44 1PZ -0.00860 -0.01945 0.02889 0.03678 0.11203 45 18 O 1S 0.17899 -0.15058 0.54167 0.53658 0.01613 46 1PX 0.03724 -0.01571 0.08400 0.07240 -0.03054 47 1PY 0.08349 -0.05509 0.15779 0.11031 0.01883 48 1PZ -0.01694 0.00854 -0.03440 -0.02677 0.02184 49 19 C 1S 0.37146 -0.15630 -0.33956 0.09008 -0.04715 50 1PX -0.01222 0.07566 0.08220 -0.06807 -0.18125 51 1PY -0.09398 0.00508 -0.17116 0.28668 -0.04974 52 1PZ -0.01174 -0.01981 -0.03401 0.04659 0.11086 53 20 O 1S 0.17796 -0.16581 -0.53741 0.53707 0.02262 54 1PX 0.03501 -0.01709 -0.08003 0.06978 -0.03141 55 1PY -0.08327 0.05978 0.15687 -0.11109 -0.01999 56 1PZ -0.01958 0.01157 0.03930 -0.03037 0.02101 57 21 C 1S 0.09771 0.29033 -0.01416 0.04727 0.05241 58 1PX -0.02518 -0.04371 0.00460 -0.00164 0.01418 59 1PY -0.01710 -0.05563 -0.00293 -0.00935 -0.01955 60 1PZ 0.01599 0.04939 -0.00265 0.00969 0.02216 61 22 H 1S 0.03659 0.09474 -0.00596 0.01254 0.00061 62 23 H 1S 0.02842 0.09413 -0.00456 0.01749 0.02555 6 7 8 9 10 O O O O O Eigenvalues -- -1.20505 -1.18157 -0.99452 -0.90585 -0.87309 1 1 C 1S -0.36890 -0.25236 0.04937 0.38773 -0.04486 2 1PX 0.01554 -0.02256 0.02273 -0.01879 -0.00178 3 1PY -0.12398 0.13943 -0.04298 -0.00872 0.28782 4 1PZ -0.03091 0.09019 -0.01705 0.10567 0.16434 5 2 C 1S 0.05919 -0.46530 0.09652 -0.19215 -0.33576 6 1PX 0.10588 -0.01008 0.06457 -0.10876 0.13750 7 1PY -0.00929 0.00098 0.00091 0.05469 0.09383 8 1PZ -0.15379 -0.03448 0.02626 0.21319 -0.14740 9 3 C 1S -0.08809 0.47828 -0.07746 -0.31888 -0.29844 10 1PX 0.09403 0.02586 -0.05936 0.11334 -0.04676 11 1PY 0.02350 -0.00783 0.00793 -0.05309 -0.10318 12 1PZ -0.16406 0.00938 -0.03085 -0.17349 0.16610 13 4 C 1S -0.44062 0.21625 -0.07141 -0.08849 0.33170 14 1PX 0.01547 0.02728 -0.01968 -0.02248 -0.01338 15 1PY 0.07755 0.15954 -0.03345 -0.29303 -0.06270 16 1PZ -0.00095 -0.08788 0.00665 0.13322 0.14683 17 5 H 1S -0.12066 -0.10220 0.02493 0.20504 -0.04266 18 6 H 1S -0.15069 0.09072 -0.03464 -0.06475 0.18167 19 7 C 1S -0.01418 -0.13226 -0.32308 -0.01087 0.03131 20 1PX 0.02151 -0.01308 0.10797 -0.04677 -0.07702 21 1PY -0.01420 0.06094 0.18093 0.03986 0.02035 22 1PZ -0.02271 -0.02541 -0.04027 0.00155 -0.02418 23 8 H 1S 0.01582 -0.06181 -0.14294 -0.02901 0.00858 24 9 C 1S -0.03824 0.09132 0.32526 0.03621 -0.01509 25 1PX 0.01648 0.02973 -0.10142 -0.04792 -0.09431 26 1PY 0.00025 0.07163 0.18147 -0.01105 -0.04561 27 1PZ -0.03001 0.02325 0.04756 -0.03191 0.00531 28 10 H 1S 0.00555 0.05676 0.14343 0.02430 -0.04629 29 11 H 1S -0.03247 0.18706 -0.01372 -0.17353 -0.18326 30 12 H 1S 0.02918 -0.18622 0.02563 -0.11806 -0.19764 31 13 C 1S 0.46102 -0.15187 0.07438 -0.18099 0.36982 32 1PX 0.01976 0.07142 -0.00796 0.08243 0.12886 33 1PY 0.06519 0.16080 -0.05552 0.22722 -0.00465 34 1PZ -0.03295 -0.06988 0.02860 -0.05895 -0.08278 35 14 H 1S 0.17514 -0.05742 0.02518 -0.09078 0.19656 36 15 H 1S 0.16112 -0.07321 0.04243 -0.08626 0.17753 37 16 O 1S 0.07352 0.02815 0.00083 -0.04217 -0.07666 38 1PX -0.00532 -0.00205 0.00296 0.01902 0.04104 39 1PY -0.00005 0.00549 0.24077 0.01444 0.02531 40 1PZ -0.00107 0.00199 0.00487 -0.01712 -0.03454 41 17 C 1S -0.00777 -0.04842 -0.35883 0.00724 0.03461 42 1PX -0.02429 -0.06895 -0.11296 0.00842 0.01578 43 1PY 0.00371 -0.02325 -0.12152 0.00474 0.01152 44 1PZ 0.00310 0.02620 0.08870 -0.00504 -0.04420 45 18 O 1S 0.00350 0.08621 0.30259 0.00483 -0.00352 46 1PX -0.00473 -0.01107 -0.05514 0.00058 0.00178 47 1PY 0.00197 0.00809 -0.08061 -0.00117 0.00293 48 1PZ -0.00020 0.00371 0.03716 -0.00028 -0.01735 49 19 C 1S -0.01584 0.03640 0.35895 0.03451 0.05912 50 1PX -0.03811 0.04753 0.11095 -0.00184 0.00039 51 1PY 0.00237 -0.02386 -0.12081 -0.01509 -0.02605 52 1PZ 0.00712 -0.01418 -0.09136 -0.02961 -0.01798 53 20 O 1S 0.02327 -0.07912 -0.30241 -0.01230 -0.02572 54 1PX -0.00673 0.00771 0.05360 -0.00243 0.00165 55 1PY -0.00415 0.00639 -0.08057 -0.00936 -0.02085 56 1PZ -0.00012 -0.00093 -0.03943 -0.01211 -0.00837 57 21 C 1S 0.41662 0.33002 -0.10149 0.39669 -0.11160 58 1PX 0.02390 -0.04863 -0.00561 0.09576 0.09877 59 1PY -0.10070 0.08118 -0.02971 0.03342 -0.22691 60 1PZ -0.03145 0.04697 -0.01291 -0.10016 -0.04865 61 22 H 1S 0.16735 0.12610 -0.03415 0.21097 -0.06447 62 23 H 1S 0.15577 0.12976 -0.05112 0.20750 -0.04912 11 12 13 14 15 O O O O O Eigenvalues -- -0.83014 -0.82218 -0.68797 -0.66996 -0.66137 1 1 C 1S -0.04648 -0.01919 0.01620 -0.16536 0.15850 2 1PX -0.01698 0.00002 0.03582 -0.04355 0.02625 3 1PY 0.01655 -0.06081 0.02887 0.00745 -0.24734 4 1PZ -0.01116 -0.02876 -0.16680 0.02204 0.26658 5 2 C 1S 0.00830 0.05120 -0.06290 0.20720 -0.11475 6 1PX -0.07112 0.00554 0.04148 -0.07893 0.09154 7 1PY -0.02049 -0.04026 0.23033 -0.28576 -0.12197 8 1PZ -0.03814 0.04035 0.08779 -0.10424 0.11741 9 3 C 1S 0.02482 0.05951 0.06410 -0.16911 0.16776 10 1PX 0.05602 0.02085 0.03075 0.00879 0.00587 11 1PY -0.01098 0.03995 -0.13238 0.00109 0.30321 12 1PZ 0.03627 0.01984 -0.01666 0.12393 -0.01496 13 4 C 1S 0.03947 -0.04315 -0.10984 0.20020 -0.11369 14 1PX 0.01515 0.00414 0.02986 -0.02669 0.02425 15 1PY 0.03507 0.04789 -0.08999 0.18470 0.09224 16 1PZ -0.00269 -0.02760 -0.22053 0.20146 0.13000 17 5 H 1S -0.02973 0.00019 -0.08813 -0.06942 0.30986 18 6 H 1S 0.02651 -0.01534 -0.19883 0.27027 0.04791 19 7 C 1S 0.25695 -0.16878 -0.00932 -0.02763 -0.00166 20 1PX 0.03444 -0.23421 -0.05481 0.00298 -0.17886 21 1PY -0.14889 -0.18357 0.19408 0.07968 0.00817 22 1PZ -0.05191 0.23432 0.19709 0.09359 -0.05924 23 8 H 1S 0.18135 -0.17234 -0.18723 -0.08142 -0.00925 24 9 C 1S -0.24223 -0.19179 -0.02290 -0.00216 -0.01614 25 1PX -0.00499 -0.22801 -0.02938 -0.10679 -0.09915 26 1PY -0.16073 0.16715 -0.20707 -0.07055 -0.00694 27 1PZ 0.02444 0.24251 0.18789 0.09388 -0.05785 28 10 H 1S -0.16208 -0.18500 -0.18820 -0.09312 -0.00189 29 11 H 1S -0.01130 0.04673 -0.06047 -0.09374 0.27481 30 12 H 1S 0.03303 0.04206 -0.19493 0.30509 -0.00862 31 13 C 1S -0.07277 0.00467 0.03932 -0.13063 0.10515 32 1PX -0.02555 0.03804 -0.00310 -0.03442 0.22738 33 1PY 0.02921 -0.00350 0.08827 -0.05026 -0.12557 34 1PZ -0.01801 0.03318 0.13256 -0.06473 -0.02850 35 14 H 1S -0.02569 -0.01677 -0.09169 -0.00917 0.11583 36 15 H 1S -0.05197 0.03073 0.04135 -0.08687 0.19202 37 16 O 1S 0.01846 -0.29249 -0.11115 -0.06372 -0.02944 38 1PX -0.00703 0.22835 0.24403 0.17145 0.02757 39 1PY 0.53144 0.02443 0.02324 -0.08416 0.06409 40 1PZ 0.01576 -0.07938 -0.00339 -0.01815 -0.21621 41 17 C 1S -0.17877 0.32218 -0.06281 -0.08599 -0.03302 42 1PX 0.27622 0.12816 0.09336 0.01805 0.02423 43 1PY -0.16107 0.01112 0.19124 0.19249 0.08163 44 1PZ -0.15407 -0.03608 0.05602 0.07112 -0.19264 45 18 O 1S 0.16211 -0.20693 0.19023 0.16722 0.09863 46 1PX 0.06790 0.12177 -0.11192 -0.14281 -0.07889 47 1PY -0.19074 0.12727 -0.19957 -0.17760 -0.14499 48 1PZ -0.04883 -0.04067 0.10684 0.11531 -0.09900 49 19 C 1S 0.14266 0.33708 -0.07942 -0.02482 -0.07899 50 1PX -0.29207 0.09954 0.05153 0.11891 -0.04824 51 1PY -0.15454 -0.02764 -0.21749 -0.11343 -0.14078 52 1PZ 0.15461 -0.02125 0.07558 -0.02326 -0.12976 53 20 O 1S -0.14127 -0.22127 0.19876 0.12635 0.13340 54 1PX -0.08285 0.11105 -0.13667 -0.03622 -0.15343 55 1PY -0.17718 -0.14683 0.19437 0.17221 0.16152 56 1PZ 0.04754 -0.04034 0.13345 0.04264 -0.03090 57 21 C 1S 0.06400 0.04273 -0.03878 0.14260 -0.08185 58 1PX 0.01461 0.04166 -0.05172 0.17178 0.06594 59 1PY 0.03245 0.02201 -0.07895 0.10941 0.05278 60 1PZ 0.00798 0.03479 0.15562 -0.15007 0.04649 61 22 H 1S 0.02076 -0.01528 -0.13363 0.15265 -0.07026 62 23 H 1S 0.04299 0.04962 -0.04649 0.17846 0.02370 16 17 18 19 20 O O O O O Eigenvalues -- -0.64991 -0.62891 -0.60324 -0.58677 -0.57295 1 1 C 1S 0.09833 0.05497 -0.03556 -0.00778 -0.02073 2 1PX -0.13462 -0.01032 0.09585 -0.02611 0.07395 3 1PY -0.06536 -0.04169 -0.16216 -0.02598 0.32062 4 1PZ 0.16766 0.03929 0.01816 -0.09410 0.17856 5 2 C 1S -0.10645 -0.05325 -0.00383 -0.02748 0.01581 6 1PX -0.09963 -0.01951 0.08181 -0.08612 0.24568 7 1PY -0.04975 0.04180 -0.04419 0.00857 0.01707 8 1PZ -0.04618 0.01193 0.14484 0.09122 -0.28085 9 3 C 1S 0.05480 0.04967 -0.03783 -0.04135 0.00542 10 1PX -0.16396 0.00826 0.10075 -0.07124 0.18536 11 1PY 0.16416 0.06067 0.00086 -0.04128 0.11740 12 1PZ -0.09422 -0.00268 0.13564 0.09110 -0.30629 13 4 C 1S -0.06432 -0.05465 0.00691 0.00413 -0.00513 14 1PX -0.13742 -0.00113 0.10351 -0.02352 0.03651 15 1PY -0.01928 -0.01337 0.17744 0.03576 -0.31352 16 1PZ 0.07295 -0.01812 0.06023 -0.08486 0.22457 17 5 H 1S 0.16899 0.06583 0.05555 -0.04529 -0.05270 18 6 H 1S 0.00394 -0.04201 0.10667 -0.03370 0.00597 19 7 C 1S 0.01576 0.16831 0.05845 0.02917 0.00272 20 1PX 0.12126 0.04198 0.04375 -0.06208 -0.03381 21 1PY 0.02218 -0.06177 0.17769 -0.24128 -0.10816 22 1PZ 0.14522 -0.09939 -0.06817 0.08621 -0.00914 23 8 H 1S -0.04405 0.17350 0.00622 0.03131 0.03826 24 9 C 1S 0.02439 -0.15853 0.07335 0.03477 -0.00171 25 1PX 0.17023 -0.02832 0.01802 -0.06969 -0.00194 26 1PY -0.02938 -0.07483 -0.17137 0.24007 0.11203 27 1PZ 0.13373 0.09965 -0.07023 0.10297 -0.01778 28 10 H 1S -0.01939 -0.17147 0.00232 0.02514 0.05641 29 11 H 1S 0.16852 0.06759 -0.04668 -0.03260 0.07103 30 12 H 1S -0.00214 -0.05544 -0.00359 -0.01082 -0.00326 31 13 C 1S 0.08875 0.02200 -0.02812 0.00679 -0.03073 32 1PX 0.03657 0.02256 0.24746 0.14730 -0.13748 33 1PY -0.04081 0.00963 0.00468 0.08634 -0.25596 34 1PZ -0.23590 -0.02437 0.27793 0.03112 0.26858 35 14 H 1S 0.20075 0.02808 -0.18223 -0.03550 -0.12684 36 15 H 1S -0.01829 0.01203 0.24430 0.08390 0.06511 37 16 O 1S 0.00832 0.00512 -0.00116 0.23857 0.01795 38 1PX 0.14450 -0.00347 0.00790 -0.27299 0.07118 39 1PY 0.04046 -0.30134 0.00308 0.00227 -0.00222 40 1PZ 0.38787 0.02655 0.26419 0.19399 0.12036 41 17 C 1S 0.02959 -0.11109 0.00607 -0.05273 0.01374 42 1PX 0.15641 -0.06771 -0.03867 0.29339 0.10081 43 1PY -0.04752 0.31310 -0.09337 -0.09260 0.02761 44 1PZ 0.27367 -0.01393 0.19204 -0.08465 0.01245 45 18 O 1S -0.02817 0.22150 -0.08469 0.06214 0.03304 46 1PX 0.14436 -0.33317 0.07536 0.23504 0.05283 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0.000000 0.000000 4.109441 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.908017 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.896656 Mulliken charges: 1 1 C -0.151280 2 C -0.063204 3 C -0.086752 4 C -0.142567 5 H 0.152490 6 H 0.150183 7 C -0.225522 8 H 0.158307 9 C -0.219516 10 H 0.158587 11 H 0.141360 12 H 0.148578 13 C -0.165476 14 H 0.096990 15 H 0.089178 16 O -0.280265 17 C 0.341125 18 O -0.263490 19 C 0.338435 20 O -0.263049 21 C -0.109441 22 H 0.091983 23 H 0.103344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001210 2 C 0.085374 3 C 0.054609 4 C 0.007616 7 C -0.067215 9 C -0.060929 13 C 0.020692 16 O -0.280265 17 C 0.341125 18 O -0.263490 19 C 0.338435 20 O -0.263049 21 C 0.085886 APT charges: 1 1 C -0.151280 2 C -0.063204 3 C -0.086752 4 C -0.142567 5 H 0.152490 6 H 0.150183 7 C -0.225522 8 H 0.158307 9 C -0.219516 10 H 0.158587 11 H 0.141360 12 H 0.148578 13 C -0.165476 14 H 0.096990 15 H 0.089178 16 O -0.280265 17 C 0.341125 18 O -0.263490 19 C 0.338435 20 O -0.263049 21 C -0.109441 22 H 0.091983 23 H 0.103344 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001210 2 C 0.085374 3 C 0.054609 4 C 0.007616 7 C -0.067215 9 C -0.060929 13 C 0.020692 16 O -0.280265 17 C 0.341125 18 O -0.263490 19 C 0.338435 20 O -0.263049 21 C 0.085886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.8614 Y= -0.1660 Z= -1.5383 Tot= 7.0337 N-N= 4.687436756624D+02 E-N=-8.389738955200D+02 KE=-4.729165400748D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.588732 -1.412265 2 O -1.467681 -1.341264 3 O -1.442429 -1.221531 4 O -1.370960 -1.153207 5 O -1.258569 -1.118942 6 O -1.205048 -1.120462 7 O -1.181573 -1.099937 8 O -0.994525 -0.897047 9 O -0.905848 -0.845794 10 O -0.873089 -0.818540 11 O -0.830143 -0.752904 12 O -0.822183 -0.755130 13 O -0.687974 -0.648756 14 O -0.669963 -0.646204 15 O -0.661373 -0.635774 16 O -0.649911 -0.610961 17 O -0.628911 -0.583178 18 O -0.603236 -0.572500 19 O -0.586770 -0.527747 20 O -0.572952 -0.498950 21 O -0.552511 -0.517068 22 O -0.541967 -0.516245 23 O -0.539447 -0.506404 24 O -0.537024 -0.514084 25 O -0.531277 -0.510599 26 O -0.496172 -0.474799 27 O -0.474460 -0.491948 28 O -0.460026 -0.444637 29 O -0.447377 -0.420573 30 O -0.440964 -0.431970 31 O -0.427157 -0.393629 32 O -0.420562 -0.393097 33 O -0.382200 -0.391500 34 O -0.336668 -0.378182 35 V -0.034787 -0.292584 36 V -0.030822 -0.299558 37 V 0.024579 -0.267740 38 V 0.055554 -0.235868 39 V 0.062372 -0.252856 40 V 0.085005 -0.224036 41 V 0.098295 -0.238107 42 V 0.109530 -0.216827 43 V 0.113856 -0.270793 44 V 0.116613 -0.227022 45 V 0.120458 -0.252021 46 V 0.121281 -0.253310 47 V 0.130656 -0.262707 48 V 0.137981 -0.243964 49 V 0.143989 -0.199302 50 V 0.146297 -0.259625 51 V 0.150997 -0.249118 52 V 0.152852 -0.253793 53 V 0.156820 -0.265870 54 V 0.158331 -0.237519 55 V 0.159003 -0.240306 56 V 0.163080 -0.251448 57 V 0.170628 -0.219169 58 V 0.178239 -0.178137 59 V 0.190179 -0.181789 60 V 0.204019 -0.103418 61 V 0.233421 -0.075848 62 V 0.237485 -0.085602 Total kinetic energy from orbitals=-4.729165400748D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.728 0.199 115.708 8.542 0.889 66.564 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 -0.019113208 0.055156869 -0.005954878 2 6 0.033294761 -0.056876157 -0.004349058 3 6 -0.019319272 0.043396439 -0.053030340 4 6 -0.024841968 -0.048850451 -0.000844949 5 1 0.015135101 -0.003368648 0.010378456 6 1 0.015953443 0.002103406 0.011244708 7 6 -0.070408758 0.089365070 -0.015709541 8 1 -0.014209605 0.026101460 -0.023930104 9 6 -0.072771679 -0.087404579 -0.010047701 10 1 -0.014469517 -0.024680788 -0.022534251 11 1 -0.002592393 -0.026855527 -0.001729333 12 1 0.004170606 0.035289815 -0.001670053 13 6 -0.030841683 0.017067632 -0.009869591 14 1 0.003626968 -0.002257085 0.000388407 15 1 -0.018685948 -0.001492195 -0.003420020 16 8 0.044966541 -0.001554408 0.045357705 17 6 0.059117677 0.026325407 0.011771010 18 8 -0.001165906 0.007774574 0.008712532 19 6 0.055332833 -0.028697082 0.011444730 20 8 -0.001969376 -0.007021588 0.008576773 21 6 0.076716585 0.014640102 0.063514205 22 1 0.010267809 -0.016711832 -0.029251474 23 1 -0.028193011 -0.011450435 0.010952766 ------------------------------------------------------------------- Cartesian Forces: Max 0.089365070 RMS 0.032847341 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093767330 RMS 0.016242424 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 --- -0.06519 0.00047 0.00278 0.00780 0.00869 Eigenvalues --- 0.00955 0.01113 0.01170 0.01205 0.01587 Eigenvalues --- 0.01683 0.01974 0.02202 0.02420 0.02565 Eigenvalues --- 0.03044 0.03403 0.03654 0.03902 0.03987 Eigenvalues --- 0.04057 0.04162 0.04489 0.04621 0.04699 Eigenvalues --- 0.04878 0.05176 0.05578 0.05986 0.08601 Eigenvalues --- 0.08871 0.09908 0.10675 0.11116 0.11813 Eigenvalues --- 0.12858 0.14440 0.15591 0.16748 0.19335 Eigenvalues --- 0.26882 0.31820 0.32261 0.35744 0.36231 Eigenvalues --- 0.36790 0.37371 0.39831 0.40168 0.40857 Eigenvalues --- 0.41745 0.42889 0.43540 0.44040 0.45406 Eigenvalues --- 0.50224 0.50648 0.53015 0.59112 0.69948 Eigenvalues --- 0.81083 1.19626 1.20992 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D33 D60 1 -0.56440 -0.54249 -0.13545 -0.13036 0.12822 R1 D44 D58 D6 D3 1 0.12452 0.12366 -0.12341 0.12265 0.12113 RFO step: Lambda0=4.138373336D-03 Lambda=-8.40020153D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.03370457 RMS(Int)= 0.00099507 Iteration 2 RMS(Cart)= 0.00089605 RMS(Int)= 0.00040198 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00040198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68686 -0.00504 0.00000 -0.03312 -0.03304 2.65383 R2 2.53829 0.03658 0.00000 0.05144 0.05128 2.58957 R3 2.06467 0.00685 0.00000 0.00837 0.00837 2.07304 R4 4.08181 -0.01332 0.00000 0.05650 0.05633 4.13814 R5 1.98629 0.03510 0.00000 0.04653 0.04653 2.03282 R6 2.78342 0.02779 0.00000 0.02021 0.02054 2.80396 R7 2.66292 0.00239 0.00000 -0.01966 -0.01991 2.64301 R8 4.08181 -0.00450 0.00000 0.08067 0.08021 4.16202 R9 2.00660 0.02530 0.00000 0.03831 0.03831 2.04491 R10 3.01675 -0.03758 0.00000 -0.12842 -0.12821 2.88854 R11 2.06838 0.00769 0.00000 0.00841 0.00841 2.07679 R12 1.99842 0.03643 0.00000 0.03826 0.03826 2.03668 R13 2.53158 0.09377 0.00000 0.06259 0.06286 2.59444 R14 2.67050 0.08491 0.00000 0.07275 0.07290 2.74339 R15 2.00110 0.02706 0.00000 0.03331 0.03333 2.03442 R16 2.67820 0.08166 0.00000 0.06858 0.06871 2.74692 R17 4.15321 -0.01538 0.00000 -0.04475 -0.04459 4.10862 R18 2.12562 -0.00170 0.00000 -0.00770 -0.00770 2.11792 R19 2.12132 0.01202 0.00000 0.01357 0.01357 2.13489 R20 2.87254 0.02362 0.00000 0.01536 0.01576 2.88830 R21 2.64207 0.04677 0.00000 0.01908 0.01872 2.66079 R22 2.64218 0.04606 0.00000 0.01906 0.01868 2.66086 R23 2.30500 0.00771 0.00000 0.00032 0.00032 2.30532 R24 2.30525 0.00703 0.00000 0.00000 0.00000 2.30524 R25 2.02201 0.03172 0.00000 0.04772 0.04801 2.07001 R26 2.02201 0.03213 0.00000 0.04997 0.04997 2.07198 A1 2.06387 -0.00002 0.00000 -0.00126 -0.00167 2.06220 A2 1.98282 0.01179 0.00000 0.05448 0.05439 2.03721 A3 2.21405 -0.01065 0.00000 -0.04381 -0.04436 2.16969 A4 1.71107 0.00315 0.00000 -0.00919 -0.00902 1.70206 A5 2.15418 -0.00382 0.00000 -0.01303 -0.01323 2.14094 A6 1.99196 -0.00452 0.00000 0.01867 0.01861 2.01057 A7 1.64475 -0.00559 0.00000 -0.01450 -0.01467 1.63008 A8 1.66432 0.00715 0.00000 0.00955 0.00947 1.67379 A9 2.08293 0.00698 0.00000 -0.00027 -0.00021 2.08272 A10 1.72423 0.00031 0.00000 -0.01035 -0.00994 1.71429 A11 2.09747 -0.00135 0.00000 -0.00907 -0.00912 2.08835 A12 2.07057 -0.00423 0.00000 0.01191 0.01152 2.08209 A13 1.61786 -0.00187 0.00000 -0.00493 -0.00532 1.61254 A14 1.62430 0.00736 0.00000 0.00185 0.00174 1.62604 A15 2.07799 0.00401 0.00000 0.00110 0.00144 2.07943 A16 2.11316 0.00151 0.00000 -0.00806 -0.00869 2.10447 A17 2.19529 -0.01159 0.00000 -0.04095 -0.04121 2.15408 A18 1.96056 0.01099 0.00000 0.05603 0.05602 2.01658 A19 1.63086 -0.00305 0.00000 -0.02954 -0.02932 1.60154 A20 1.89251 -0.00455 0.00000 -0.00396 -0.00420 1.88831 A21 1.78221 0.01035 0.00000 -0.00257 -0.00258 1.77963 A22 2.07271 0.00727 0.00000 0.03306 0.03279 2.10550 A23 2.10492 0.00695 0.00000 0.01427 0.01374 2.11866 A24 1.91509 -0.01503 0.00000 -0.02233 -0.02213 1.89297 A25 1.91148 -0.00820 0.00000 -0.02280 -0.02268 1.88880 A26 1.62551 -0.00042 0.00000 -0.01738 -0.01707 1.60844 A27 1.77132 0.01093 0.00000 0.00483 0.00449 1.77581 A28 2.08300 0.00650 0.00000 0.03101 0.03066 2.11366 A29 1.90740 -0.01169 0.00000 -0.01581 -0.01565 1.89175 A30 2.10086 0.00441 0.00000 0.00848 0.00802 2.10888 A31 1.83720 -0.00773 0.00000 -0.01509 -0.01515 1.82204 A32 1.94992 0.00531 0.00000 0.01446 0.01425 1.96417 A33 1.67369 0.01416 0.00000 0.05003 0.04939 1.72308 A34 2.13244 -0.01658 0.00000 -0.05602 -0.05560 2.07684 A35 1.86057 -0.00309 0.00000 -0.00682 -0.00726 1.85331 A36 1.92182 0.00686 0.00000 0.01859 0.01812 1.93994 A37 1.89084 -0.00563 0.00000 -0.01413 -0.01299 1.87785 A38 1.91265 0.00406 0.00000 -0.01151 -0.01201 1.90064 A39 1.83002 0.01246 0.00000 0.02946 0.02932 1.85934 A40 2.40341 -0.00444 0.00000 -0.01759 -0.01814 2.38528 A41 2.02162 -0.00546 0.00000 -0.00065 -0.00104 2.02058 A42 1.83195 0.01213 0.00000 0.02726 0.02711 1.85906 A43 2.40246 -0.00464 0.00000 -0.01663 -0.01715 2.38531 A44 2.02152 -0.00523 0.00000 0.00023 -0.00015 2.02137 A45 1.83584 0.02072 0.00000 0.05892 0.05913 1.89497 A46 1.97599 -0.00755 0.00000 -0.01548 -0.01639 1.95959 A47 1.91528 -0.00490 0.00000 -0.01384 -0.01361 1.90167 A48 1.87038 0.00193 0.00000 0.01054 0.01007 1.88044 A49 1.95520 -0.01001 0.00000 -0.02975 -0.02961 1.92559 A50 1.91063 0.00016 0.00000 -0.00880 -0.00899 1.90165 A51 1.80720 0.00296 0.00000 0.02169 0.02220 1.82940 D1 -1.12921 -0.00685 0.00000 -0.02511 -0.02492 -1.15412 D2 -2.88364 -0.00117 0.00000 0.00256 0.00244 -2.88119 D3 0.60896 0.00165 0.00000 -0.01475 -0.01464 0.59433 D4 2.22282 -0.01068 0.00000 -0.06301 -0.06364 2.15918 D5 0.46839 -0.00500 0.00000 -0.03534 -0.03628 0.43211 D6 -2.32220 -0.00218 0.00000 -0.05264 -0.05336 -2.37556 D7 0.05074 -0.00015 0.00000 0.00012 0.00023 0.05097 D8 -2.89652 -0.00754 0.00000 -0.05358 -0.05183 -2.94835 D9 2.95079 0.00750 0.00000 0.05779 0.05594 3.00672 D10 0.00353 0.00011 0.00000 0.00409 0.00388 0.00741 D11 3.10761 0.00624 0.00000 0.03470 0.03454 -3.14103 D12 0.98047 0.00090 0.00000 0.01247 0.01240 0.99287 D13 -1.04084 0.01474 0.00000 0.04044 0.04009 -1.00075 D14 -1.00035 0.00167 0.00000 0.01636 0.01635 -0.98400 D15 -3.12748 -0.00368 0.00000 -0.00587 -0.00580 -3.13328 D16 1.13439 0.01017 0.00000 0.02210 0.02189 1.15628 D17 1.09461 0.00890 0.00000 0.01524 0.01517 1.10978 D18 -1.03253 0.00355 0.00000 -0.00700 -0.00697 -1.03950 D19 -3.05384 0.01740 0.00000 0.02097 0.02071 -3.03312 D20 -3.02671 -0.00015 0.00000 0.02926 0.02907 -2.99764 D21 1.32773 -0.00468 0.00000 0.00985 0.00904 1.33677 D22 -0.69717 -0.00124 0.00000 0.01367 0.01349 -0.68368 D23 -1.25874 0.00591 0.00000 0.02705 0.02719 -1.23155 D24 3.09570 0.00138 0.00000 0.00764 0.00715 3.10285 D25 1.07079 0.00482 0.00000 0.01146 0.01161 1.08240 D26 0.45035 0.00478 0.00000 0.01573 0.01562 0.46598 D27 -1.47839 0.00025 0.00000 -0.00367 -0.00441 -1.48281 D28 2.77989 0.00369 0.00000 0.00014 0.00004 2.77993 D29 1.04842 0.00580 0.00000 0.02687 0.02663 1.07505 D30 -2.26336 0.01004 0.00000 0.06473 0.06527 -2.19809 D31 2.76472 0.00345 0.00000 0.01254 0.01229 2.77701 D32 -0.54706 0.00769 0.00000 0.05041 0.05093 -0.49613 D33 -0.66899 -0.00194 0.00000 0.02785 0.02770 -0.64129 D34 2.30241 0.00230 0.00000 0.06571 0.06634 2.36875 D35 -0.92241 -0.00109 0.00000 -0.02019 -0.02028 -0.94269 D36 -3.06386 -0.00566 0.00000 -0.03971 -0.03996 -3.10382 D37 1.09248 -0.01221 0.00000 -0.04469 -0.04447 1.04801 D38 -3.03594 0.00064 0.00000 -0.00835 -0.00850 -3.04445 D39 1.10580 -0.00393 0.00000 -0.02787 -0.02819 1.07761 D40 -1.02105 -0.01048 0.00000 -0.03285 -0.03270 -1.05375 D41 1.16495 -0.00384 0.00000 -0.00917 -0.00962 1.15533 D42 -0.97650 -0.00841 0.00000 -0.02870 -0.02931 -1.00581 D43 -3.10334 -0.01496 0.00000 -0.03367 -0.03382 -3.13716 D44 0.52617 0.00014 0.00000 -0.02776 -0.02777 0.49840 D45 2.56280 0.01132 0.00000 0.01324 0.01282 2.57561 D46 -1.58007 0.00263 0.00000 -0.01921 -0.01932 -1.59939 D47 -1.24968 -0.00369 0.00000 -0.01889 -0.01923 -1.26892 D48 0.78695 0.00749 0.00000 0.02211 0.02135 0.80830 D49 2.92727 -0.00121 0.00000 -0.01035 -0.01078 2.91649 D50 -2.90423 -0.00608 0.00000 -0.01438 -0.01425 -2.91848 D51 -0.86760 0.00510 0.00000 0.02662 0.02634 -0.84126 D52 1.27272 -0.00359 0.00000 -0.00584 -0.00579 1.26692 D53 -0.01829 0.00185 0.00000 0.00530 0.00520 -0.01309 D54 1.82162 -0.00087 0.00000 -0.01592 -0.01653 1.80509 D55 -1.94446 -0.00092 0.00000 0.01916 0.01866 -1.92580 D56 -1.84702 0.00505 0.00000 0.02839 0.02876 -1.81826 D57 -0.00711 0.00234 0.00000 0.00717 0.00702 -0.00008 D58 2.50999 0.00229 0.00000 0.04225 0.04222 2.55221 D59 1.91488 0.00425 0.00000 -0.01072 -0.01051 1.90437 D60 -2.52839 0.00154 0.00000 -0.03194 -0.03224 -2.56063 D61 -0.01130 0.00149 0.00000 0.00314 0.00296 -0.00834 D62 2.14535 -0.01198 0.00000 -0.03301 -0.03293 2.11242 D63 -1.27520 0.00059 0.00000 0.02415 0.02411 -1.25109 D64 -2.36745 -0.00662 0.00000 -0.06558 -0.06563 -2.43308 D65 0.49519 0.00595 0.00000 -0.00842 -0.00859 0.48660 D66 0.14054 -0.00588 0.00000 -0.01824 -0.01829 0.12225 D67 3.00318 0.00669 0.00000 0.03892 0.03875 3.04192 D68 0.66635 -0.00414 0.00000 -0.01293 -0.01340 0.65295 D69 -1.33205 0.00384 0.00000 0.01555 0.01559 -1.31647 D70 2.50359 0.00945 0.00000 -0.01622 -0.01711 2.48648 D71 -2.14063 0.01231 0.00000 0.04346 0.04345 -2.09717 D72 1.27550 0.00100 0.00000 -0.01267 -0.01263 1.26287 D73 -0.12272 0.00375 0.00000 0.01383 0.01405 -0.10867 D74 -2.98978 -0.00755 0.00000 -0.04230 -0.04203 -3.03180 D75 2.38693 0.00448 0.00000 0.05859 0.05861 2.44554 D76 -0.48013 -0.00682 0.00000 0.00246 0.00253 -0.47760 D77 -0.37164 0.00503 0.00000 0.00158 0.00142 -0.37022 D78 0.13214 0.00031 0.00000 0.00722 0.00754 0.13968 D79 -1.97540 -0.00270 0.00000 -0.01079 -0.01124 -1.98664 D80 2.21190 0.00177 0.00000 0.01081 0.01062 2.22253 D81 2.47288 -0.00117 0.00000 -0.00910 -0.00879 2.46409 D82 0.36535 -0.00418 0.00000 -0.02711 -0.02757 0.33778 D83 -1.73054 0.00029 0.00000 -0.00551 -0.00570 -1.73624 D84 -1.78175 -0.00432 0.00000 -0.01513 -0.01513 -1.79688 D85 2.39390 -0.00732 0.00000 -0.03314 -0.03391 2.35999 D86 0.29802 -0.00285 0.00000 -0.01155 -0.01204 0.28597 D87 -0.21936 0.00661 0.00000 0.02751 0.02776 -0.19161 D88 3.12958 -0.00215 0.00000 -0.01047 -0.01107 3.11851 D89 0.21311 -0.00599 0.00000 -0.02625 -0.02652 0.18660 D90 -3.13279 0.00180 0.00000 0.01124 0.01182 -3.12097 D91 -0.47248 -0.00525 0.00000 -0.03122 -0.03139 -0.50387 D92 1.54370 0.01706 0.00000 0.03864 0.03815 1.58185 D93 -2.61538 0.00622 0.00000 0.00393 0.00331 -2.61207 Item Value Threshold Converged? Maximum Force 0.093767 0.000450 NO RMS Force 0.016242 0.000300 NO Maximum Displacement 0.142581 0.001800 NO RMS Displacement 0.033532 0.001200 NO Predicted change in Energy=-4.169396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986133 0.759195 1.421907 2 6 0 -1.294591 1.426732 0.225483 3 6 0 -1.377341 -1.317002 0.272882 4 6 0 -1.061774 -0.608975 1.437034 5 1 0 -0.864371 1.381756 2.316903 6 1 0 -1.013228 -1.207729 2.357316 7 6 0 0.387592 0.680166 -0.961176 8 1 0 0.065453 1.234332 -1.827607 9 6 0 0.343076 -0.692000 -0.951990 10 1 0 -0.012944 -1.242618 -1.805847 11 1 0 -1.111500 -2.362972 0.193758 12 1 0 -1.040927 2.457944 0.053913 13 6 0 -2.354570 0.792480 -0.596596 14 1 0 -2.462816 1.273134 -1.603244 15 1 0 -3.254476 1.115624 0.005106 16 8 0 2.241900 -0.057112 0.166376 17 6 0 1.527270 1.108401 -0.170414 18 8 0 2.082031 2.163827 0.087513 19 6 0 1.461468 -1.181824 -0.163167 20 8 0 1.955120 -2.266182 0.098731 21 6 0 -2.394971 -0.731494 -0.705932 22 1 0 -2.172423 -0.997620 -1.744950 23 1 0 -3.392946 -1.105531 -0.448378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404344 0.000000 3 C 2.404973 2.745391 0.000000 4 C 1.370343 2.380370 1.398618 0.000000 5 H 1.097008 2.135686 3.424099 2.185440 0.000000 6 H 2.178191 3.400627 2.118816 1.098992 2.594075 7 C 2.751808 2.189808 2.937102 3.084470 3.578469 8 H 3.448322 2.470205 3.605969 3.914882 4.250091 9 C 3.083529 2.925307 2.202447 2.772712 4.055127 10 H 3.920810 3.590871 2.487615 3.466674 4.960780 11 H 3.357379 3.794257 1.082121 2.150515 4.311822 12 H 2.181779 1.075723 3.796227 3.364439 2.512067 13 C 2.438869 1.483794 2.482112 2.787659 3.325119 14 H 3.405328 2.175450 3.377412 3.840383 4.234900 15 H 2.698100 1.996623 3.084316 3.135697 3.335841 16 O 3.558499 3.835630 3.833741 3.582372 4.042775 17 C 2.995768 2.867223 3.809968 3.498059 3.461418 18 O 3.628668 3.458890 4.910986 4.403765 3.776652 19 C 3.502966 3.814640 2.875282 3.042294 4.258194 20 O 4.422067 4.920803 3.469375 3.693107 5.116372 21 C 2.955449 2.595440 1.528551 2.526802 3.993256 22 H 3.810861 3.245101 2.192215 3.392581 4.885804 23 H 3.573223 3.357014 2.151186 3.039031 4.497452 6 7 8 9 10 6 H 0.000000 7 C 4.066796 0.000000 8 H 4.963950 1.077765 0.000000 9 C 3.613453 1.372919 2.134136 0.000000 10 H 4.281788 2.137990 2.478287 1.076570 0.000000 11 H 2.454633 3.583551 4.290890 2.494129 2.541740 12 H 4.329387 2.496311 2.502283 3.584614 4.267273 13 C 3.811250 2.768572 2.750843 3.099562 3.329734 14 H 4.893058 2.981390 2.538501 3.486964 3.517376 15 H 3.994252 3.793150 3.794055 4.138347 4.398680 16 O 4.089009 2.292032 3.221913 2.293329 3.221709 17 C 4.267084 1.451742 2.213381 2.292296 3.251798 18 O 5.108818 2.484376 2.932275 3.501469 4.424659 19 C 3.532368 2.292823 3.249159 1.453606 2.208163 20 O 3.877192 3.501644 4.419867 2.486111 2.923760 21 C 3.394039 3.130590 3.343099 2.749365 2.673035 22 H 4.268074 3.159581 3.161730 2.655170 2.174186 23 H 3.680410 4.212380 4.397472 3.792426 3.644987 11 12 13 14 15 11 H 0.000000 12 H 4.823461 0.000000 13 C 3.482350 2.218692 0.000000 14 H 4.275107 2.484293 1.120753 0.000000 15 H 4.090057 2.589209 1.129733 1.799534 0.000000 16 O 4.069771 4.137042 4.736188 5.199564 5.622408 17 C 4.375632 2.909850 3.917923 4.242749 4.784971 18 O 5.540924 3.136958 4.693829 4.930277 5.439102 19 C 2.853536 4.422332 4.318320 4.847747 5.248496 20 O 3.069618 5.594254 5.330321 5.911145 6.211704 21 C 2.262402 3.547297 1.528425 2.197341 2.157815 22 H 2.597755 4.056737 2.134561 2.293630 2.949463 23 H 2.683001 4.299145 2.168557 2.803018 2.271201 16 17 18 19 20 16 O 0.000000 17 C 1.408029 0.000000 18 O 2.228082 1.219923 0.000000 19 C 1.408066 2.291182 3.411938 0.000000 20 O 2.228634 3.412229 4.431841 1.219883 0.000000 21 C 4.766161 4.365314 5.390361 3.920397 4.682525 22 H 4.901426 4.538967 5.608302 3.967510 4.695212 23 H 5.764426 5.402526 6.399317 4.863384 5.499841 21 22 23 21 C 0.000000 22 H 1.095403 0.000000 23 H 1.096445 1.783933 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.006403 -0.747281 1.422539 2 6 0 1.331622 -1.392107 0.218125 3 6 0 1.351194 1.351967 0.300855 4 6 0 1.050542 0.621958 1.455337 5 1 0 0.897873 -1.383937 2.309284 6 1 0 0.987091 1.207551 2.383151 7 6 0 -0.365804 -0.669190 -0.961450 8 1 0 -0.029925 -1.204616 -1.834423 9 6 0 -0.352866 0.703406 -0.934588 10 1 0 -0.008538 1.272998 -1.780759 11 1 0 1.061469 2.392483 0.234750 12 1 0 1.101954 -2.426584 0.032945 13 6 0 2.377760 -0.723143 -0.594111 14 1 0 2.498285 -1.188194 -1.606676 15 1 0 3.284107 -1.033237 0.004782 16 8 0 -2.237981 0.010719 0.172609 17 6 0 -1.496317 -1.133637 -0.178007 18 8 0 -2.026982 -2.204762 0.065500 19 6 0 -1.483209 1.157213 -0.141271 20 8 0 -2.001993 2.226482 0.133758 21 6 0 2.383240 0.802637 -0.683821 22 1 0 2.155927 1.076923 -1.719680 23 1 0 3.372028 1.196164 -0.419949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592284 0.8220805 0.6310918 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.4515918072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001038 0.003175 -0.002504 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.206547451005E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9996 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 -0.017851648 0.029566955 -0.000180813 2 6 0.020092876 -0.032490692 -0.007696446 3 6 -0.003674990 0.020821862 -0.026377056 4 6 -0.019085719 -0.026573070 0.003542441 5 1 0.013799647 -0.003433560 0.004031514 6 1 0.014602726 0.002127190 0.004357519 7 6 -0.031367691 0.037166560 -0.008038937 8 1 -0.007882622 0.014691487 -0.006990881 9 6 -0.030885874 -0.036125926 -0.004808324 10 1 -0.008676729 -0.014372508 -0.007591457 11 1 -0.004491658 -0.013384508 -0.000664442 12 1 -0.000408439 0.016624719 0.000032476 13 6 -0.020211365 0.010738042 -0.000223551 14 1 0.004499753 -0.002363850 -0.000397082 15 1 -0.009845239 -0.001528134 -0.004531934 16 8 0.013819644 -0.000494241 0.026604079 17 6 0.031597911 0.007044599 -0.001081965 18 8 -0.002884815 0.003323822 0.005721378 19 6 0.029617793 -0.008028650 -0.000868591 20 8 -0.003152242 -0.002904581 0.005631886 21 6 0.042442033 0.015285720 0.028968445 22 1 0.003595737 -0.010045529 -0.013837632 23 1 -0.013649089 -0.005645707 0.004399374 ------------------------------------------------------------------- Cartesian Forces: Max 0.042442033 RMS 0.016297367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039166981 RMS 0.007382414 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 --- -0.06406 0.00047 0.00281 0.00779 0.00867 Eigenvalues --- 0.00950 0.01114 0.01164 0.01225 0.01587 Eigenvalues --- 0.01685 0.01991 0.02199 0.02421 0.02555 Eigenvalues --- 0.03051 0.03402 0.03637 0.03905 0.03942 Eigenvalues --- 0.04048 0.04161 0.04494 0.04607 0.04711 Eigenvalues --- 0.04884 0.05184 0.05589 0.05982 0.08636 Eigenvalues --- 0.08880 0.09894 0.10652 0.11106 0.11760 Eigenvalues --- 0.12813 0.14609 0.15835 0.16722 0.19986 Eigenvalues --- 0.26808 0.31820 0.32242 0.35735 0.36243 Eigenvalues --- 0.36786 0.37355 0.39825 0.40160 0.40802 Eigenvalues --- 0.41734 0.42856 0.43513 0.44048 0.45176 Eigenvalues --- 0.50214 0.50619 0.53012 0.59067 0.69911 Eigenvalues --- 0.79835 1.19626 1.20922 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D33 D60 1 0.56997 0.53979 0.13561 0.13090 -0.12811 D44 R1 D58 R7 D6 1 -0.12542 -0.12440 0.12247 -0.12172 -0.12098 RFO step: Lambda0=6.575700643D-04 Lambda=-3.35698107D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04985147 RMS(Int)= 0.00247146 Iteration 2 RMS(Cart)= 0.00224800 RMS(Int)= 0.00096931 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00096931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65383 -0.00141 0.00000 -0.02019 -0.01957 2.63425 R2 2.58957 0.01680 0.00000 0.04250 0.04308 2.63265 R3 2.07304 0.00287 0.00000 0.00442 0.00442 2.07747 R4 4.13814 -0.00757 0.00000 -0.01365 -0.01401 4.12413 R5 2.03282 0.01584 0.00000 0.03899 0.03899 2.07181 R6 2.80396 0.01219 0.00000 0.01062 0.01079 2.81476 R7 2.64301 0.00113 0.00000 -0.01193 -0.01203 2.63097 R8 4.16202 -0.00276 0.00000 0.00964 0.00884 4.17086 R9 2.04491 0.01188 0.00000 0.03130 0.03130 2.07621 R10 2.88854 -0.01570 0.00000 -0.06714 -0.06658 2.82196 R11 2.07679 0.00314 0.00000 0.00267 0.00267 2.07946 R12 2.03668 0.01553 0.00000 0.02675 0.02675 2.06343 R13 2.59444 0.03917 0.00000 0.05015 0.04991 2.64435 R14 2.74339 0.03667 0.00000 0.05802 0.05818 2.80158 R15 2.03442 0.01223 0.00000 0.02620 0.02597 2.06039 R16 2.74692 0.03490 0.00000 0.05330 0.05352 2.80043 R17 4.10862 -0.00865 0.00000 -0.06049 -0.06042 4.04820 R18 2.11792 -0.00109 0.00000 -0.00493 -0.00493 2.11299 R19 2.13489 0.00499 0.00000 0.00452 0.00452 2.13940 R20 2.88830 0.00910 0.00000 -0.00117 -0.00075 2.88755 R21 2.66079 0.01776 0.00000 0.00338 0.00284 2.66363 R22 2.66086 0.01753 0.00000 0.00474 0.00423 2.66509 R23 2.30532 0.00277 0.00000 0.00028 0.00028 2.30560 R24 2.30524 0.00252 0.00000 0.00006 0.00006 2.30530 R25 2.07001 0.01484 0.00000 0.04059 0.04114 2.11115 R26 2.07198 0.01538 0.00000 0.04339 0.04339 2.11537 A1 2.06220 0.00005 0.00000 -0.00046 -0.00105 2.06115 A2 2.03721 0.00759 0.00000 0.06517 0.06254 2.09975 A3 2.16969 -0.00676 0.00000 -0.04596 -0.04905 2.12063 A4 1.70206 0.00071 0.00000 -0.01230 -0.01191 1.69015 A5 2.14094 -0.00267 0.00000 -0.02148 -0.02153 2.11941 A6 2.01057 -0.00009 0.00000 0.03511 0.03500 2.04557 A7 1.63008 -0.00250 0.00000 0.00067 0.00025 1.63033 A8 1.67379 0.00402 0.00000 0.01872 0.01865 1.69244 A9 2.08272 0.00210 0.00000 -0.01600 -0.01592 2.06680 A10 1.71429 0.00033 0.00000 -0.00890 -0.00841 1.70588 A11 2.08835 -0.00119 0.00000 -0.00356 -0.00344 2.08491 A12 2.08209 -0.00129 0.00000 0.01389 0.01344 2.09553 A13 1.61254 -0.00039 0.00000 0.01713 0.01647 1.62901 A14 1.62604 0.00259 0.00000 -0.00410 -0.00385 1.62219 A15 2.07943 0.00181 0.00000 -0.01163 -0.01129 2.06813 A16 2.10447 -0.00121 0.00000 -0.02306 -0.02370 2.08077 A17 2.15408 -0.00631 0.00000 -0.03686 -0.03891 2.11516 A18 2.01658 0.00814 0.00000 0.07208 0.07017 2.08675 A19 1.60154 -0.00270 0.00000 -0.03866 -0.03841 1.56313 A20 1.88831 -0.00170 0.00000 0.00103 0.00072 1.88904 A21 1.77963 0.00427 0.00000 -0.01435 -0.01425 1.76538 A22 2.10550 0.00469 0.00000 0.05011 0.04977 2.15527 A23 2.11866 0.00309 0.00000 0.00419 0.00283 2.12149 A24 1.89297 -0.00719 0.00000 -0.02124 -0.02108 1.87189 A25 1.88880 -0.00386 0.00000 -0.02037 -0.02035 1.86845 A26 1.60844 -0.00029 0.00000 -0.01867 -0.01832 1.59011 A27 1.77581 0.00399 0.00000 -0.01053 -0.01081 1.76500 A28 2.11366 0.00369 0.00000 0.04246 0.04214 2.15580 A29 1.89175 -0.00522 0.00000 -0.01628 -0.01633 1.87542 A30 2.10888 0.00193 0.00000 0.00449 0.00348 2.11237 A31 1.82204 -0.00368 0.00000 -0.01320 -0.01378 1.80826 A32 1.96417 0.00250 0.00000 0.00048 -0.00057 1.96360 A33 1.72308 0.00885 0.00000 0.07477 0.07433 1.79741 A34 2.07684 -0.00955 0.00000 -0.06491 -0.06460 2.01224 A35 1.85331 -0.00166 0.00000 -0.00110 -0.00155 1.85177 A36 1.93994 0.00337 0.00000 0.00971 0.00771 1.94765 A37 1.87785 -0.00264 0.00000 -0.00499 -0.00281 1.87503 A38 1.90064 0.00048 0.00000 -0.01232 -0.01305 1.88760 A39 1.85934 0.00677 0.00000 0.03327 0.03220 1.89154 A40 2.38528 -0.00309 0.00000 -0.02414 -0.02581 2.35946 A41 2.02058 -0.00224 0.00000 0.00832 0.00689 2.02747 A42 1.85906 0.00638 0.00000 0.03153 0.03060 1.88966 A43 2.38531 -0.00300 0.00000 -0.02225 -0.02390 2.36141 A44 2.02137 -0.00208 0.00000 0.00756 0.00614 2.02751 A45 1.89497 0.01097 0.00000 0.05779 0.05806 1.95303 A46 1.95959 -0.00453 0.00000 -0.03041 -0.03215 1.92744 A47 1.90167 -0.00199 0.00000 -0.00880 -0.00879 1.89287 A48 1.88044 0.00171 0.00000 0.03179 0.03169 1.91214 A49 1.92559 -0.00537 0.00000 -0.02738 -0.02734 1.89825 A50 1.90165 -0.00087 0.00000 -0.02313 -0.02338 1.87827 A51 1.82940 0.00161 0.00000 0.01247 0.01327 1.84268 D1 -1.15412 -0.00357 0.00000 -0.01920 -0.01886 -1.17298 D2 -2.88119 -0.00039 0.00000 -0.00673 -0.00661 -2.88780 D3 0.59433 0.00130 0.00000 0.00339 0.00388 0.59821 D4 2.15918 -0.00815 0.00000 -0.12760 -0.12969 2.02948 D5 0.43211 -0.00498 0.00000 -0.11513 -0.11745 0.31466 D6 -2.37556 -0.00328 0.00000 -0.10501 -0.10696 -2.48252 D7 0.05097 0.00003 0.00000 -0.00597 -0.00576 0.04521 D8 -2.94835 -0.00606 0.00000 -0.11837 -0.11393 -3.06228 D9 3.00672 0.00659 0.00000 0.12362 0.11844 3.12517 D10 0.00741 0.00050 0.00000 0.01121 0.01027 0.01767 D11 -3.14103 0.00489 0.00000 0.05528 0.05496 -3.08607 D12 0.99287 0.00135 0.00000 0.01674 0.01666 1.00953 D13 -1.00075 0.00810 0.00000 0.04666 0.04625 -0.95450 D14 -0.98400 0.00178 0.00000 0.03152 0.03124 -0.95275 D15 -3.13328 -0.00175 0.00000 -0.00702 -0.00706 -3.14034 D16 1.15628 0.00499 0.00000 0.02290 0.02254 1.17882 D17 1.10978 0.00405 0.00000 0.01781 0.01759 1.12737 D18 -1.03950 0.00051 0.00000 -0.02073 -0.02071 -1.06021 D19 -3.03312 0.00726 0.00000 0.00919 0.00889 -3.02424 D20 -2.99764 0.00113 0.00000 0.05324 0.05226 -2.94538 D21 1.33677 -0.00231 0.00000 0.01638 0.01484 1.35161 D22 -0.68368 -0.00100 0.00000 -0.00063 -0.00113 -0.68481 D23 -1.23155 0.00392 0.00000 0.05575 0.05599 -1.17557 D24 3.10285 0.00049 0.00000 0.01890 0.01857 3.12142 D25 1.08240 0.00179 0.00000 0.00189 0.00261 1.08501 D26 0.46598 0.00372 0.00000 0.06457 0.06397 0.52994 D27 -1.48281 0.00029 0.00000 0.02772 0.02655 -1.45625 D28 2.77993 0.00159 0.00000 0.01070 0.01059 2.79052 D29 1.07505 0.00307 0.00000 0.03029 0.02979 1.10485 D30 -2.19809 0.00763 0.00000 0.12634 0.12780 -2.07028 D31 2.77701 0.00254 0.00000 0.04429 0.04334 2.82034 D32 -0.49613 0.00711 0.00000 0.14034 0.14135 -0.35479 D33 -0.64129 0.00014 0.00000 0.03714 0.03632 -0.60497 D34 2.36875 0.00470 0.00000 0.13319 0.13433 2.50308 D35 -0.94269 -0.00165 0.00000 -0.02825 -0.02852 -0.97121 D36 -3.10382 -0.00450 0.00000 -0.06107 -0.06138 3.11798 D37 1.04801 -0.00712 0.00000 -0.05885 -0.05855 0.98946 D38 -3.04445 -0.00040 0.00000 -0.02673 -0.02700 -3.07144 D39 1.07761 -0.00326 0.00000 -0.05955 -0.05986 1.01775 D40 -1.05375 -0.00587 0.00000 -0.05733 -0.05702 -1.11077 D41 1.15533 -0.00240 0.00000 -0.01620 -0.01677 1.13855 D42 -1.00581 -0.00525 0.00000 -0.04903 -0.04963 -1.05544 D43 -3.13716 -0.00787 0.00000 -0.04681 -0.04680 3.09923 D44 0.49840 -0.00046 0.00000 -0.03148 -0.03142 0.46697 D45 2.57561 0.00608 0.00000 0.02724 0.02642 2.60203 D46 -1.59939 0.00071 0.00000 -0.02744 -0.02756 -1.62695 D47 -1.26892 -0.00213 0.00000 -0.02112 -0.02159 -1.29050 D48 0.80830 0.00440 0.00000 0.03760 0.03625 0.84455 D49 2.91649 -0.00097 0.00000 -0.01708 -0.01772 2.89877 D50 -2.91848 -0.00333 0.00000 -0.03734 -0.03717 -2.95565 D51 -0.84126 0.00321 0.00000 0.02138 0.02067 -0.82060 D52 1.26692 -0.00216 0.00000 -0.03329 -0.03331 1.23362 D53 -0.01309 0.00034 0.00000 0.00152 0.00146 -0.01163 D54 1.80509 -0.00095 0.00000 -0.01563 -0.01651 1.78859 D55 -1.92580 -0.00001 0.00000 0.03085 0.03023 -1.89557 D56 -1.81826 0.00265 0.00000 0.02540 0.02603 -1.79224 D57 -0.00008 0.00137 0.00000 0.00825 0.00807 0.00798 D58 2.55221 0.00231 0.00000 0.05473 0.05480 2.60701 D59 1.90437 0.00108 0.00000 -0.02454 -0.02425 1.88012 D60 -2.56063 -0.00020 0.00000 -0.04168 -0.04221 -2.60285 D61 -0.00834 0.00074 0.00000 0.00479 0.00452 -0.00382 D62 2.11242 -0.00658 0.00000 -0.05724 -0.05732 2.05510 D63 -1.25109 0.00230 0.00000 0.05254 0.05214 -1.19895 D64 -2.43308 -0.00608 0.00000 -0.11223 -0.11213 -2.54521 D65 0.48660 0.00280 0.00000 -0.00245 -0.00267 0.48393 D66 0.12225 -0.00390 0.00000 -0.04371 -0.04416 0.07808 D67 3.04192 0.00498 0.00000 0.06608 0.06530 3.10722 D68 0.65295 -0.00109 0.00000 0.01122 0.01029 0.66324 D69 -1.31647 0.00268 0.00000 0.03575 0.03567 -1.28080 D70 2.48648 0.00383 0.00000 -0.01206 -0.01330 2.47318 D71 -2.09717 0.00726 0.00000 0.07011 0.07021 -2.02696 D72 1.26287 -0.00094 0.00000 -0.03726 -0.03702 1.22585 D73 -0.10867 0.00280 0.00000 0.03641 0.03707 -0.07160 D74 -3.03180 -0.00540 0.00000 -0.07095 -0.07017 -3.10197 D75 2.44554 0.00445 0.00000 0.09797 0.09813 2.54367 D76 -0.47760 -0.00375 0.00000 -0.00939 -0.00911 -0.48671 D77 -0.37022 0.00231 0.00000 -0.00290 -0.00265 -0.37287 D78 0.13968 0.00079 0.00000 0.01495 0.01497 0.15464 D79 -1.98664 -0.00118 0.00000 -0.00107 -0.00249 -1.98913 D80 2.22253 0.00191 0.00000 0.02343 0.02288 2.24541 D81 2.46409 -0.00158 0.00000 -0.04159 -0.04110 2.42299 D82 0.33778 -0.00355 0.00000 -0.05761 -0.05856 0.27922 D83 -1.73624 -0.00046 0.00000 -0.03311 -0.03319 -1.76943 D84 -1.79688 -0.00329 0.00000 -0.04059 -0.04045 -1.83733 D85 2.35999 -0.00526 0.00000 -0.05661 -0.05790 2.30209 D86 0.28597 -0.00218 0.00000 -0.03211 -0.03253 0.25344 D87 -0.19161 0.00523 0.00000 0.06781 0.06841 -0.12319 D88 3.11851 -0.00109 0.00000 -0.00994 -0.01188 3.10663 D89 0.18660 -0.00490 0.00000 -0.06529 -0.06590 0.12070 D90 -3.12097 0.00093 0.00000 0.01116 0.01298 -3.10799 D91 -0.50387 -0.00336 0.00000 -0.03298 -0.03251 -0.53638 D92 1.58185 0.00859 0.00000 0.04092 0.04065 1.62250 D93 -2.61207 0.00266 0.00000 0.01343 0.01252 -2.59955 Item Value Threshold Converged? Maximum Force 0.039167 0.000450 NO RMS Force 0.007382 0.000300 NO Maximum Displacement 0.308990 0.001800 NO RMS Displacement 0.049618 0.001200 NO Predicted change in Energy=-2.181471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963018 0.764240 1.392503 2 6 0 -1.304933 1.419159 0.210398 3 6 0 -1.391079 -1.308952 0.256063 4 6 0 -1.036117 -0.626772 1.416665 5 1 0 -0.701437 1.341440 2.290823 6 1 0 -0.849718 -1.191227 2.342696 7 6 0 0.370387 0.691261 -0.983886 8 1 0 0.027228 1.301444 -1.821864 9 6 0 0.334508 -0.707609 -0.981730 10 1 0 -0.032202 -1.301764 -1.819157 11 1 0 -1.162940 -2.380053 0.167732 12 1 0 -1.049487 2.472573 0.045899 13 6 0 -2.389573 0.815811 -0.613104 14 1 0 -2.464856 1.279459 -1.627802 15 1 0 -3.328765 1.119558 -0.058703 16 8 0 2.213397 -0.056457 0.259715 17 6 0 1.521013 1.102851 -0.144509 18 8 0 2.026251 2.168143 0.169272 19 6 0 1.463936 -1.179917 -0.146613 20 8 0 1.916332 -2.269419 0.164053 21 6 0 -2.377659 -0.710149 -0.691614 22 1 0 -2.155468 -1.029006 -1.739009 23 1 0 -3.396904 -1.092083 -0.430206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393986 0.000000 3 C 2.402677 2.729853 0.000000 4 C 1.393140 2.390225 1.392251 0.000000 5 H 1.099348 2.167583 3.411808 2.179455 0.000000 6 H 2.177052 3.401181 2.158927 1.100403 2.537535 7 C 2.725898 2.182395 2.939573 3.078654 3.506461 8 H 3.406072 2.432817 3.625403 3.916221 4.176931 9 C 3.080080 2.938040 2.207124 2.763593 3.997673 10 H 3.930591 3.625239 2.480552 3.454563 4.932174 11 H 3.380327 3.802104 1.098684 2.156366 4.309294 12 H 2.176975 1.096355 3.802734 3.388970 2.537772 13 C 2.461742 1.489505 2.503410 2.834228 3.399835 14 H 3.412214 2.178053 3.376658 3.865720 4.297570 15 H 2.798036 2.063509 3.122718 3.237687 3.531622 16 O 3.470788 3.815563 3.815889 3.496160 3.817824 17 C 2.940659 2.865655 3.802306 3.459447 3.305609 18 O 3.521785 3.414595 4.876051 4.329623 3.553126 19 C 3.469688 3.814353 2.886158 3.000012 4.121551 20 O 4.359224 4.897377 3.445276 3.603371 4.941070 21 C 2.918660 2.549180 1.493318 2.500306 3.989195 22 H 3.800531 3.243010 2.154756 3.372391 4.896200 23 H 3.562584 3.330623 2.131040 3.033276 4.537795 6 7 8 9 10 6 H 0.000000 7 C 4.012302 0.000000 8 H 4.932139 1.091919 0.000000 9 C 3.562034 1.399332 2.199213 0.000000 10 H 4.242825 2.198159 2.603888 1.090312 0.000000 11 H 2.498376 3.620813 4.350680 2.522039 2.527648 12 H 4.328812 2.499915 2.453446 3.617322 4.331157 13 C 3.890515 2.787539 2.745518 3.142819 3.390559 14 H 4.947506 2.966346 2.499725 3.493177 3.552061 15 H 4.153567 3.837073 3.795327 4.196437 4.453013 16 O 3.874169 2.345700 3.310014 2.344229 3.303818 17 C 4.131507 1.482532 2.254850 2.320883 3.316489 18 O 4.927508 2.500568 2.951590 3.529412 4.497926 19 C 3.398496 2.323399 3.320805 1.481925 2.247371 20 O 3.682392 3.531761 4.501515 2.500847 2.943852 21 C 3.431192 3.098570 3.332785 2.727641 2.668807 22 H 4.288545 3.147932 3.194061 2.622355 2.142213 23 H 3.766560 4.204683 4.403449 3.791495 3.646145 11 12 13 14 15 11 H 0.000000 12 H 4.855481 0.000000 13 C 3.511109 2.230465 0.000000 14 H 4.279131 2.495609 1.118146 0.000000 15 H 4.121814 2.652678 1.132124 1.798326 0.000000 16 O 4.099660 4.133778 4.765500 5.218567 5.674501 17 C 4.408143 2.918880 3.949007 4.256583 4.850566 18 O 5.554911 3.093229 4.684060 4.918259 5.461474 19 C 2.905101 4.437909 4.364639 4.865990 5.316512 20 O 3.081261 5.594330 5.353824 5.916087 6.248666 21 C 2.236649 3.526711 1.528026 2.200589 2.157083 22 H 2.538917 4.082910 2.173896 2.331759 2.969240 23 H 2.647073 4.294627 2.165232 2.815522 2.243661 16 17 18 19 20 16 O 0.000000 17 C 1.409534 0.000000 18 O 2.234289 1.220070 0.000000 19 C 1.410304 2.283483 3.409617 0.000000 20 O 2.234860 3.409354 4.438926 1.219914 0.000000 21 C 4.733935 4.334275 5.331053 3.908396 4.647779 22 H 4.901809 4.539137 5.599114 3.957093 4.662598 23 H 5.746651 5.393076 6.356026 4.869898 5.474463 21 22 23 21 C 0.000000 22 H 1.117173 0.000000 23 H 1.119405 1.805023 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936546 -0.739827 1.411153 2 6 0 1.338811 -1.368849 0.233991 3 6 0 1.331670 1.359877 0.312074 4 6 0 0.962018 0.652458 1.452811 5 1 0 0.665233 -1.336095 2.294000 6 1 0 0.726524 1.199301 2.378225 7 6 0 -0.320016 -0.682816 -1.007178 8 1 0 0.070718 -1.271201 -1.839895 9 6 0 -0.331265 0.716348 -0.988661 10 1 0 0.042497 1.332326 -1.806984 11 1 0 1.070674 2.423783 0.227856 12 1 0 1.124440 -2.428131 0.049703 13 6 0 2.428946 -0.719990 -0.546529 14 1 0 2.552962 -1.168722 -1.563145 15 1 0 3.359156 -0.998956 0.035357 16 8 0 -2.226856 -0.011678 0.182715 17 6 0 -1.483030 -1.142421 -0.210897 18 8 0 -1.962182 -2.227589 0.074398 19 6 0 -1.502674 1.140846 -0.186348 20 8 0 -2.001366 2.210920 0.120958 21 6 0 2.368327 0.805561 -0.608835 22 1 0 2.169966 1.129349 -1.659497 23 1 0 3.365051 1.218009 -0.309674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558121 0.8317101 0.6361038 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.4538664567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.001393 0.010069 -0.005162 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.428993526132E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9991 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 -0.012871262 0.006270318 0.003968241 2 6 0.010108968 -0.009176799 -0.006374248 3 6 0.007077793 0.003311747 -0.006181166 4 6 -0.011562632 -0.005334900 0.004165674 5 1 0.008907036 -0.001300612 -0.001249338 6 1 0.009350503 0.000614183 -0.001101336 7 6 -0.006389366 0.004544189 -0.002575611 8 1 -0.002049885 0.004269606 0.001718004 9 6 -0.004860106 -0.004209832 -0.000771215 10 1 -0.002945159 -0.005072659 0.001539141 11 1 -0.005096664 -0.002864869 0.000188941 12 1 -0.003274587 0.003567386 0.001587193 13 6 -0.008327184 0.003029908 0.004893914 14 1 0.003988317 -0.001687605 -0.001094915 15 1 -0.002428701 -0.000227818 -0.003372010 16 8 -0.001900741 0.000071101 0.010028472 17 6 0.009071243 0.000694212 -0.005761694 18 8 -0.001511499 0.000826171 0.002419484 19 6 0.008286834 -0.000218097 -0.005520908 20 8 -0.001577044 -0.000702987 0.002468081 21 6 0.011085859 0.007705432 0.003147001 22 1 -0.000904178 -0.002204565 -0.002637103 23 1 -0.002177546 -0.001903509 0.000515397 ------------------------------------------------------------------- Cartesian Forces: Max 0.012871262 RMS 0.005137218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005936439 RMS 0.001744154 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 --- -0.06349 0.00046 0.00286 0.00780 0.00858 Eigenvalues --- 0.00940 0.01114 0.01163 0.01304 0.01584 Eigenvalues --- 0.01673 0.02047 0.02187 0.02407 0.02546 Eigenvalues --- 0.03050 0.03388 0.03634 0.03860 0.03922 Eigenvalues --- 0.04027 0.04151 0.04486 0.04585 0.04706 Eigenvalues --- 0.04871 0.05191 0.05593 0.05971 0.08615 Eigenvalues --- 0.08841 0.09810 0.10477 0.10976 0.11702 Eigenvalues --- 0.12708 0.14553 0.15756 0.16546 0.20007 Eigenvalues --- 0.26735 0.31820 0.32219 0.35716 0.36235 Eigenvalues --- 0.36775 0.37327 0.39789 0.40109 0.40750 Eigenvalues --- 0.41702 0.42829 0.43496 0.44035 0.45054 Eigenvalues --- 0.50187 0.50582 0.52986 0.59028 0.69859 Eigenvalues --- 0.79321 1.19622 1.20877 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D60 D33 1 0.57326 0.53956 0.13153 -0.12879 0.12842 D44 R1 D58 R7 D3 1 -0.12588 -0.12361 0.12291 -0.12215 -0.12077 RFO step: Lambda0=2.368835908D-05 Lambda=-1.01294889D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04301654 RMS(Int)= 0.00200783 Iteration 2 RMS(Cart)= 0.00180132 RMS(Int)= 0.00065931 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00065931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63425 0.00064 0.00000 -0.00289 -0.00241 2.63184 R2 2.63265 0.00265 0.00000 0.01279 0.01335 2.64601 R3 2.07747 0.00042 0.00000 -0.00002 -0.00002 2.07744 R4 4.12413 -0.00254 0.00000 -0.02409 -0.02418 4.09995 R5 2.07181 0.00243 0.00000 0.01155 0.01155 2.08336 R6 2.81476 0.00192 0.00000 0.00197 0.00212 2.81688 R7 2.63097 0.00063 0.00000 -0.00301 -0.00296 2.62802 R8 4.17086 -0.00168 0.00000 -0.04707 -0.04745 4.12341 R9 2.07621 0.00172 0.00000 0.00661 0.00661 2.08282 R10 2.82196 -0.00106 0.00000 0.02034 0.01995 2.84191 R11 2.07946 0.00034 0.00000 -0.00098 -0.00098 2.07848 R12 2.06343 0.00171 0.00000 0.00397 0.00397 2.06740 R13 2.64435 0.00576 0.00000 0.01402 0.01365 2.65800 R14 2.80158 0.00594 0.00000 0.01817 0.01820 2.81978 R15 2.06039 0.00173 0.00000 0.00475 0.00455 2.06494 R16 2.80043 0.00527 0.00000 0.01652 0.01656 2.81699 R17 4.04820 -0.00229 0.00000 -0.01593 -0.01567 4.03253 R18 2.11299 0.00003 0.00000 0.00345 0.00345 2.11644 R19 2.13940 0.00030 0.00000 -0.00590 -0.00590 2.13350 R20 2.88755 0.00058 0.00000 -0.00979 -0.00986 2.87769 R21 2.66363 0.00237 0.00000 -0.00119 -0.00129 2.66234 R22 2.66509 0.00247 0.00000 -0.00095 -0.00104 2.66405 R23 2.30560 0.00072 0.00000 0.00049 0.00049 2.30609 R24 2.30530 0.00067 0.00000 0.00048 0.00048 2.30578 R25 2.11115 0.00219 0.00000 0.01153 0.01181 2.12296 R26 2.11537 0.00275 0.00000 0.01287 0.01287 2.12824 A1 2.06115 -0.00002 0.00000 -0.00033 -0.00079 2.06036 A2 2.09975 0.00180 0.00000 0.01657 0.01257 2.11232 A3 2.12063 -0.00157 0.00000 -0.00880 -0.01266 2.10797 A4 1.69015 -0.00002 0.00000 -0.00591 -0.00553 1.68462 A5 2.11941 -0.00083 0.00000 -0.01247 -0.01297 2.10644 A6 2.04557 0.00080 0.00000 0.02369 0.02408 2.06965 A7 1.63033 -0.00012 0.00000 0.03288 0.03299 1.66333 A8 1.69244 0.00096 0.00000 0.00235 0.00216 1.69460 A9 2.06680 -0.00025 0.00000 -0.02162 -0.02197 2.04483 A10 1.70588 0.00017 0.00000 -0.00635 -0.00616 1.69972 A11 2.08491 -0.00003 0.00000 0.01141 0.01079 2.09570 A12 2.09553 0.00002 0.00000 0.00388 0.00411 2.09964 A13 1.62901 0.00059 0.00000 0.04538 0.04552 1.67453 A14 1.62219 -0.00001 0.00000 -0.00065 -0.00079 1.62140 A15 2.06813 -0.00020 0.00000 -0.02623 -0.02670 2.04143 A16 2.08077 -0.00091 0.00000 -0.01112 -0.01132 2.06945 A17 2.11516 -0.00133 0.00000 -0.00763 -0.01060 2.10456 A18 2.08675 0.00235 0.00000 0.02230 0.01918 2.10593 A19 1.56313 -0.00122 0.00000 -0.02523 -0.02509 1.53804 A20 1.88904 -0.00024 0.00000 -0.00120 -0.00148 1.88756 A21 1.76538 0.00041 0.00000 -0.01069 -0.01055 1.75483 A22 2.15527 0.00185 0.00000 0.03613 0.03603 2.19130 A23 2.12149 0.00003 0.00000 -0.01020 -0.01078 2.11070 A24 1.87189 -0.00121 0.00000 -0.00543 -0.00553 1.86636 A25 1.86845 -0.00061 0.00000 -0.00104 -0.00088 1.86757 A26 1.59011 -0.00041 0.00000 -0.02845 -0.02850 1.56161 A27 1.76500 0.00013 0.00000 -0.00260 -0.00260 1.76240 A28 2.15580 0.00125 0.00000 0.03000 0.02977 2.18557 A29 1.87542 -0.00081 0.00000 -0.00573 -0.00587 1.86956 A30 2.11237 0.00009 0.00000 -0.00562 -0.00584 2.10653 A31 1.80826 -0.00050 0.00000 0.00658 0.00560 1.81386 A32 1.96360 0.00000 0.00000 -0.02100 -0.02212 1.94148 A33 1.79741 0.00302 0.00000 0.04850 0.04867 1.84607 A34 2.01224 -0.00236 0.00000 -0.02505 -0.02534 1.98690 A35 1.85177 -0.00017 0.00000 0.00883 0.00922 1.86098 A36 1.94765 0.00028 0.00000 -0.01347 -0.01494 1.93271 A37 1.87503 -0.00039 0.00000 0.01303 0.01342 1.88846 A38 1.88760 -0.00015 0.00000 -0.00240 -0.00306 1.88453 A39 1.89154 0.00129 0.00000 0.01162 0.01050 1.90204 A40 2.35946 -0.00062 0.00000 -0.00824 -0.00889 2.35057 A41 2.02747 -0.00032 0.00000 0.00335 0.00272 2.03019 A42 1.88966 0.00130 0.00000 0.01231 0.01123 1.90089 A43 2.36141 -0.00060 0.00000 -0.00825 -0.00890 2.35251 A44 2.02751 -0.00037 0.00000 0.00253 0.00190 2.02941 A45 1.95303 0.00234 0.00000 0.01862 0.01877 1.97180 A46 1.92744 -0.00120 0.00000 -0.00649 -0.00693 1.92050 A47 1.89287 -0.00030 0.00000 -0.01136 -0.01152 1.88135 A48 1.91214 0.00099 0.00000 0.01203 0.01185 1.92399 A49 1.89825 -0.00108 0.00000 0.00295 0.00314 1.90139 A50 1.87827 -0.00090 0.00000 -0.01731 -0.01738 1.86089 A51 1.84268 0.00005 0.00000 -0.02188 -0.02169 1.82099 D1 -1.17298 -0.00064 0.00000 0.00305 0.00312 -1.16986 D2 -2.88780 -0.00031 0.00000 -0.02973 -0.02977 -2.91757 D3 0.59821 0.00064 0.00000 0.00788 0.00799 0.60620 D4 2.02948 -0.00448 0.00000 -0.13331 -0.13371 1.89578 D5 0.31466 -0.00414 0.00000 -0.16609 -0.16660 0.14806 D6 -2.48252 -0.00320 0.00000 -0.12848 -0.12884 -2.61135 D7 0.04521 -0.00009 0.00000 -0.00903 -0.00895 0.03626 D8 -3.06228 -0.00373 0.00000 -0.13051 -0.12889 3.09201 D9 3.12517 0.00392 0.00000 0.12998 0.12845 -3.02957 D10 0.01767 0.00027 0.00000 0.00850 0.00851 0.02618 D11 -3.08607 0.00197 0.00000 0.02533 0.02558 -3.06049 D12 1.00953 0.00052 0.00000 -0.00324 -0.00297 1.00656 D13 -0.95450 0.00178 0.00000 0.00788 0.00823 -0.94627 D14 -0.95275 0.00110 0.00000 0.01767 0.01758 -0.93517 D15 -3.14034 -0.00035 0.00000 -0.01090 -0.01097 3.13188 D16 1.17882 0.00090 0.00000 0.00023 0.00023 1.17905 D17 1.12737 0.00095 0.00000 0.00171 0.00154 1.12891 D18 -1.06021 -0.00049 0.00000 -0.02686 -0.02701 -1.08723 D19 -3.02424 0.00076 0.00000 -0.01573 -0.01582 -3.04006 D20 -2.94538 0.00123 0.00000 0.06532 0.06474 -2.88064 D21 1.35161 -0.00025 0.00000 0.03726 0.03702 1.38863 D22 -0.68481 -0.00055 0.00000 0.00261 0.00237 -0.68244 D23 -1.17557 0.00192 0.00000 0.06524 0.06518 -1.11039 D24 3.12142 0.00044 0.00000 0.03718 0.03745 -3.12431 D25 1.08501 0.00014 0.00000 0.00253 0.00281 1.08781 D26 0.52994 0.00227 0.00000 0.10026 0.09976 0.62971 D27 -1.45625 0.00079 0.00000 0.07220 0.07204 -1.38421 D28 2.79052 0.00049 0.00000 0.03755 0.03739 2.82791 D29 1.10485 0.00068 0.00000 0.01910 0.01884 1.12369 D30 -2.07028 0.00419 0.00000 0.13800 0.13829 -1.93200 D31 2.82034 0.00145 0.00000 0.07092 0.07115 2.89149 D32 -0.35479 0.00497 0.00000 0.18981 0.19059 -0.16420 D33 -0.60497 0.00058 0.00000 0.02285 0.02262 -0.58235 D34 2.50308 0.00410 0.00000 0.14174 0.14207 2.64515 D35 -0.97121 -0.00075 0.00000 -0.02284 -0.02291 -0.99412 D36 3.11798 -0.00178 0.00000 -0.04367 -0.04366 3.07432 D37 0.98946 -0.00180 0.00000 -0.03057 -0.03072 0.95875 D38 -3.07144 -0.00085 0.00000 -0.04224 -0.04215 -3.11359 D39 1.01775 -0.00189 0.00000 -0.06306 -0.06290 0.95485 D40 -1.11077 -0.00190 0.00000 -0.04996 -0.04995 -1.16072 D41 1.13855 -0.00071 0.00000 -0.01991 -0.01974 1.11882 D42 -1.05544 -0.00174 0.00000 -0.04073 -0.04049 -1.09593 D43 3.09923 -0.00175 0.00000 -0.02763 -0.02754 3.07169 D44 0.46697 -0.00049 0.00000 -0.01189 -0.01175 0.45523 D45 2.60203 0.00156 0.00000 0.01187 0.01179 2.61382 D46 -1.62695 -0.00039 0.00000 -0.01959 -0.01958 -1.64652 D47 -1.29050 -0.00068 0.00000 -0.00472 -0.00473 -1.29523 D48 0.84455 0.00137 0.00000 0.01903 0.01881 0.86336 D49 2.89877 -0.00059 0.00000 -0.01242 -0.01256 2.88621 D50 -2.95565 -0.00132 0.00000 -0.05351 -0.05295 -3.00860 D51 -0.82060 0.00073 0.00000 -0.02975 -0.02942 -0.85001 D52 1.23362 -0.00123 0.00000 -0.06120 -0.06078 1.17283 D53 -0.01163 -0.00012 0.00000 0.01017 0.01012 -0.00151 D54 1.78859 -0.00051 0.00000 -0.01317 -0.01370 1.77489 D55 -1.89557 0.00035 0.00000 0.01599 0.01590 -1.87967 D56 -1.79224 0.00076 0.00000 0.02637 0.02682 -1.76541 D57 0.00798 0.00037 0.00000 0.00303 0.00300 0.01098 D58 2.60701 0.00122 0.00000 0.03219 0.03260 2.63961 D59 1.88012 -0.00030 0.00000 -0.00498 -0.00497 1.87515 D60 -2.60285 -0.00070 0.00000 -0.02832 -0.02880 -2.63164 D61 -0.00382 0.00016 0.00000 0.00084 0.00081 -0.00301 D62 2.05510 -0.00244 0.00000 -0.05291 -0.05323 2.00187 D63 -1.19895 0.00173 0.00000 0.02757 0.02717 -1.17178 D64 -2.54521 -0.00364 0.00000 -0.09284 -0.09252 -2.63773 D65 0.48393 0.00053 0.00000 -0.01237 -0.01212 0.47181 D66 0.07808 -0.00192 0.00000 -0.04517 -0.04534 0.03275 D67 3.10722 0.00225 0.00000 0.03530 0.03506 -3.14090 D68 0.66324 0.00069 0.00000 0.04162 0.04147 0.70471 D69 -1.28080 0.00138 0.00000 0.05495 0.05552 -1.22527 D70 2.47318 0.00060 0.00000 0.01987 0.02005 2.49323 D71 -2.02696 0.00256 0.00000 0.04795 0.04799 -1.97897 D72 1.22585 -0.00138 0.00000 -0.03191 -0.03181 1.19404 D73 -0.07160 0.00167 0.00000 0.04377 0.04398 -0.02762 D74 -3.10197 -0.00227 0.00000 -0.03609 -0.03583 -3.13780 D75 2.54367 0.00295 0.00000 0.08538 0.08529 2.62895 D76 -0.48671 -0.00100 0.00000 0.00551 0.00548 -0.48122 D77 -0.37287 0.00001 0.00000 -0.04472 -0.04436 -0.41723 D78 0.15464 0.00053 0.00000 -0.00124 -0.00136 0.15328 D79 -1.98913 -0.00024 0.00000 -0.01417 -0.01426 -2.00339 D80 2.24541 0.00090 0.00000 -0.00186 -0.00186 2.24355 D81 2.42299 -0.00135 0.00000 -0.06699 -0.06688 2.35610 D82 0.27922 -0.00213 0.00000 -0.07992 -0.07978 0.19943 D83 -1.76943 -0.00098 0.00000 -0.06761 -0.06738 -1.83681 D84 -1.83733 -0.00164 0.00000 -0.05593 -0.05606 -1.89339 D85 2.30209 -0.00241 0.00000 -0.06886 -0.06897 2.23312 D86 0.25344 -0.00126 0.00000 -0.05655 -0.05656 0.19688 D87 -0.12319 0.00296 0.00000 0.07299 0.07314 -0.05006 D88 3.10663 -0.00027 0.00000 0.01083 0.01033 3.11696 D89 0.12070 -0.00286 0.00000 -0.07236 -0.07255 0.04815 D90 -3.10799 0.00018 0.00000 -0.01075 -0.01032 -3.11831 D91 -0.53638 -0.00082 0.00000 0.01127 0.01134 -0.52504 D92 1.62250 0.00201 0.00000 0.03864 0.03864 1.66114 D93 -2.59955 0.00075 0.00000 0.03887 0.03882 -2.56073 Item Value Threshold Converged? Maximum Force 0.005936 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.295975 0.001800 NO RMS Displacement 0.042834 0.001200 NO Predicted change in Energy=-6.741297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950179 0.756476 1.385705 2 6 0 -1.309754 1.409250 0.209169 3 6 0 -1.384767 -1.310034 0.246509 4 6 0 -1.011787 -0.642197 1.407925 5 1 0 -0.560077 1.316145 2.247757 6 1 0 -0.693094 -1.202287 2.299263 7 6 0 0.349848 0.689845 -0.988888 8 1 0 -0.008017 1.327507 -1.802643 9 6 0 0.320591 -0.716366 -0.978438 10 1 0 -0.055754 -1.344965 -1.789153 11 1 0 -1.217947 -2.395740 0.155866 12 1 0 -1.082181 2.478539 0.066803 13 6 0 -2.402300 0.829452 -0.622784 14 1 0 -2.412449 1.277984 -1.648969 15 1 0 -3.366091 1.141393 -0.124341 16 8 0 2.166253 -0.044039 0.330528 17 6 0 1.502175 1.106934 -0.137581 18 8 0 1.979270 2.179782 0.194953 19 6 0 1.455068 -1.172500 -0.125763 20 8 0 1.889411 -2.259854 0.217477 21 6 0 -2.376857 -0.691223 -0.699258 22 1 0 -2.165043 -1.023909 -1.751174 23 1 0 -3.397421 -1.087659 -0.435341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392712 0.000000 3 C 2.399396 2.720575 0.000000 4 C 1.400206 2.394626 1.390686 0.000000 5 H 1.099336 2.174057 3.403223 2.178179 0.000000 6 H 2.176565 3.401307 2.168829 1.099886 2.522469 7 C 2.707989 2.169600 2.921406 3.061551 3.419954 8 H 3.373324 2.397622 3.612629 3.898081 4.087865 9 C 3.061583 2.930303 2.182013 2.734128 3.913439 10 H 3.910982 3.626501 2.431340 3.410160 4.861326 11 H 3.394211 3.806470 1.102180 2.164501 4.311251 12 H 2.173116 1.102469 3.804884 3.397434 2.525928 13 C 2.479519 1.490627 2.523578 2.867587 3.445383 14 H 3.408732 2.164681 3.368501 3.872150 4.314766 15 H 2.874897 2.100357 3.173747 3.327428 3.678464 16 O 3.386203 3.769536 3.770881 3.408594 3.599826 17 C 2.908137 2.849311 3.784666 3.430459 3.160141 18 O 3.467760 3.378106 4.847496 4.287340 3.377597 19 C 3.433758 3.797611 2.867432 2.952760 3.985945 20 O 4.304216 4.867961 3.409288 3.528587 4.786418 21 C 2.911755 2.525062 1.503877 2.511183 4.001889 22 H 3.806006 3.239557 2.163662 3.384614 4.903388 23 H 3.564553 3.317876 2.136620 3.047509 4.585608 6 7 8 9 10 6 H 0.000000 7 C 3.934441 0.000000 8 H 4.867733 1.094019 0.000000 9 C 3.465111 1.406554 2.228164 0.000000 10 H 4.140254 2.223823 2.672933 1.092718 0.000000 11 H 2.508774 3.645446 4.377471 2.544414 2.497583 12 H 4.322471 2.522819 2.444081 3.642488 4.372335 13 C 3.948127 2.779899 2.715275 3.151218 3.405112 14 H 4.969553 2.900327 2.409846 3.449137 3.528955 15 H 4.302511 3.841814 3.758723 4.215729 4.462276 16 O 3.659689 2.361942 3.340510 2.360484 3.335082 17 C 4.011224 1.492161 2.258709 2.329721 3.341653 18 O 4.796670 2.505276 2.943819 3.537758 4.527896 19 C 3.239789 2.331271 3.347026 1.490688 2.253707 20 O 3.481610 3.539251 4.533242 2.504749 2.940621 21 C 3.476689 3.070205 3.302141 2.711974 2.646275 22 H 4.313292 3.137309 3.191327 2.621083 2.133921 23 H 3.847672 4.184251 4.380708 3.775768 3.614658 11 12 13 14 15 11 H 0.000000 12 H 4.876983 0.000000 13 C 3.522904 2.222101 0.000000 14 H 4.263861 2.480890 1.119972 0.000000 15 H 4.147812 2.653439 1.129002 1.803491 0.000000 16 O 4.124780 4.121320 4.747996 5.160490 5.676177 17 C 4.444536 2.932912 3.944280 4.199741 4.868406 18 O 5.582035 3.078662 4.657278 4.847729 5.454638 19 C 2.953072 4.450259 4.374258 4.825216 5.347679 20 O 3.110937 5.595126 5.354310 5.874173 6.269419 21 C 2.231521 3.508622 1.522810 2.186548 2.160462 22 H 2.532926 4.092038 2.182774 2.317405 2.962707 23 H 2.609734 4.281384 2.168113 2.835371 2.250860 16 17 18 19 20 16 O 0.000000 17 C 1.408852 0.000000 18 O 2.235782 1.220328 0.000000 19 C 1.409755 2.279951 3.408143 0.000000 20 O 2.235902 3.407533 4.440602 1.220167 0.000000 21 C 4.703101 4.312278 5.293215 3.904379 4.637030 22 H 4.904462 4.537914 5.588056 3.971050 4.673515 23 H 5.712282 5.376889 6.323151 4.863094 5.454430 21 22 23 21 C 0.000000 22 H 1.123420 0.000000 23 H 1.126216 1.803951 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881650 -0.715467 1.421032 2 6 0 1.331242 -1.350153 0.265746 3 6 0 1.303331 1.369890 0.311722 4 6 0 0.890095 0.684434 1.448996 5 1 0 0.464296 -1.292345 2.258630 6 1 0 0.500887 1.229069 2.321715 7 6 0 -0.283274 -0.687940 -1.023431 8 1 0 0.143491 -1.308939 -1.816594 9 6 0 -0.306717 0.718345 -1.009041 10 1 0 0.091451 1.363408 -1.796054 11 1 0 1.101851 2.449040 0.213526 12 1 0 1.151833 -2.426565 0.108943 13 6 0 2.446978 -0.727383 -0.501887 14 1 0 2.531865 -1.171406 -1.526571 15 1 0 3.391852 -1.005448 0.049964 16 8 0 -2.197454 -0.026425 0.191923 17 6 0 -1.465772 -1.150387 -0.239605 18 8 0 -1.920916 -2.241322 0.063553 19 6 0 -1.503801 1.129174 -0.221410 20 8 0 -1.996842 2.198494 0.098389 21 6 0 2.369651 0.791596 -0.577200 22 1 0 2.205631 1.120170 -1.638901 23 1 0 3.358245 1.224388 -0.255117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563603 0.8443210 0.6431949 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.3673514846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.003633 0.008329 -0.002654 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.495982524594E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9989 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 -0.005667567 -0.001572634 0.001413639 2 6 0.003773030 -0.001087200 -0.001546474 3 6 -0.002259251 0.004045815 -0.008546681 4 6 -0.005133903 0.001844862 0.001280213 5 1 0.003593517 -0.000464874 -0.000900734 6 1 0.003878486 0.000191760 -0.000933912 7 6 0.000738364 -0.000597197 0.000118767 8 1 -0.000185384 0.000339962 0.001335618 9 6 0.002102661 0.001475068 0.000547685 10 1 -0.000506810 -0.001616001 0.001361443 11 1 -0.002788590 0.000239200 0.000399619 12 1 -0.002112033 -0.000051272 0.001431589 13 6 -0.001262336 0.000221418 0.002215879 14 1 0.001759749 -0.000700257 -0.000423882 15 1 -0.000354829 0.000547697 -0.001642074 16 8 -0.002528309 0.000084207 0.002233830 17 6 -0.000088427 -0.000539809 -0.003208399 18 8 -0.000145732 0.000016601 0.000335190 19 6 -0.000057455 0.000970174 -0.002739261 20 8 -0.000152994 -0.000025132 0.000389424 21 6 0.006944663 -0.003371614 0.005706056 22 1 -0.000704302 0.000149488 0.001107542 23 1 0.001157451 -0.000100260 0.000064921 ------------------------------------------------------------------- Cartesian Forces: Max 0.008546681 RMS 0.002342497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008280999 RMS 0.000946196 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06347 0.00053 0.00273 0.00777 0.00881 Eigenvalues --- 0.00950 0.01110 0.01173 0.01244 0.01581 Eigenvalues --- 0.01669 0.02002 0.02179 0.02361 0.02526 Eigenvalues --- 0.03034 0.03384 0.03663 0.03844 0.03925 Eigenvalues --- 0.04014 0.04144 0.04478 0.04576 0.04701 Eigenvalues --- 0.04856 0.05182 0.05577 0.05959 0.08564 Eigenvalues --- 0.08823 0.09718 0.09967 0.10686 0.11657 Eigenvalues --- 0.12600 0.14476 0.15657 0.16285 0.20054 Eigenvalues --- 0.26699 0.31820 0.32198 0.35700 0.36229 Eigenvalues --- 0.36767 0.37300 0.39716 0.40019 0.40708 Eigenvalues --- 0.41658 0.42816 0.43491 0.44020 0.44986 Eigenvalues --- 0.50152 0.50549 0.52938 0.59005 0.69834 Eigenvalues --- 0.79344 1.19611 1.20877 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D60 D33 1 0.57269 0.53922 0.13222 -0.13051 0.12740 D44 D58 R1 D6 R7 1 -0.12602 0.12519 -0.12314 -0.12268 -0.12201 RFO step: Lambda0=2.408014669D-07 Lambda=-3.25785130D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03350262 RMS(Int)= 0.00095039 Iteration 2 RMS(Cart)= 0.00096815 RMS(Int)= 0.00027310 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00027310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63184 -0.00094 0.00000 -0.00047 -0.00040 2.63144 R2 2.64601 -0.00254 0.00000 -0.00473 -0.00472 2.64128 R3 2.07744 0.00033 0.00000 0.00128 0.00128 2.07872 R4 4.09995 -0.00057 0.00000 -0.01305 -0.01306 4.08689 R5 2.08336 -0.00067 0.00000 -0.00011 -0.00011 2.08326 R6 2.81688 -0.00112 0.00000 0.00018 0.00018 2.81706 R7 2.62802 0.00031 0.00000 0.00324 0.00318 2.63119 R8 4.12341 -0.00019 0.00000 -0.02394 -0.02385 4.09956 R9 2.08282 -0.00069 0.00000 0.00105 0.00105 2.08387 R10 2.84191 -0.00828 0.00000 -0.05968 -0.05961 2.78230 R11 2.07848 0.00027 0.00000 0.00078 0.00078 2.07926 R12 2.06740 -0.00073 0.00000 -0.00174 -0.00174 2.06565 R13 2.65800 -0.00098 0.00000 0.00279 0.00278 2.66078 R14 2.81978 -0.00219 0.00000 -0.00129 -0.00133 2.81844 R15 2.06494 -0.00049 0.00000 0.00193 0.00188 2.06682 R16 2.81699 -0.00193 0.00000 -0.00052 -0.00052 2.81647 R17 4.03253 -0.00122 0.00000 0.06050 0.06039 4.09291 R18 2.11644 0.00009 0.00000 0.00236 0.00236 2.11880 R19 2.13350 -0.00027 0.00000 -0.00525 -0.00525 2.12825 R20 2.87769 0.00017 0.00000 0.00690 0.00683 2.88452 R21 2.66234 -0.00070 0.00000 0.00017 0.00023 2.66258 R22 2.66405 -0.00063 0.00000 -0.00002 0.00006 2.66411 R23 2.30609 0.00005 0.00000 0.00066 0.00066 2.30674 R24 2.30578 0.00008 0.00000 0.00060 0.00060 2.30638 R25 2.12296 -0.00104 0.00000 0.00058 0.00061 2.12356 R26 2.12824 -0.00100 0.00000 0.00120 0.00120 2.12945 A1 2.06036 -0.00060 0.00000 -0.00247 -0.00273 2.05763 A2 2.11232 0.00056 0.00000 -0.00412 -0.00552 2.10680 A3 2.10797 -0.00006 0.00000 0.00098 -0.00046 2.10751 A4 1.68462 0.00027 0.00000 0.01006 0.01028 1.69490 A5 2.10644 0.00011 0.00000 -0.00869 -0.00938 2.09706 A6 2.06965 -0.00050 0.00000 0.01064 0.01084 2.08048 A7 1.66333 0.00019 0.00000 0.03693 0.03718 1.70051 A8 1.69460 -0.00011 0.00000 -0.02547 -0.02585 1.66874 A9 2.04483 0.00026 0.00000 -0.01032 -0.01004 2.03479 A10 1.69972 -0.00053 0.00000 -0.00787 -0.00789 1.69183 A11 2.09570 -0.00001 0.00000 -0.00957 -0.00999 2.08571 A12 2.09964 0.00018 0.00000 0.00494 0.00488 2.10452 A13 1.67453 0.00020 0.00000 0.03789 0.03824 1.71277 A14 1.62140 0.00100 0.00000 0.01800 0.01780 1.63920 A15 2.04143 -0.00038 0.00000 -0.01065 -0.01137 2.03006 A16 2.06945 0.00057 0.00000 -0.00370 -0.00382 2.06563 A17 2.10456 -0.00069 0.00000 -0.00149 -0.00254 2.10202 A18 2.10593 0.00001 0.00000 -0.00022 -0.00131 2.10462 A19 1.53804 0.00010 0.00000 0.00448 0.00457 1.54261 A20 1.88756 0.00006 0.00000 -0.00151 -0.00188 1.88568 A21 1.75483 -0.00063 0.00000 -0.01481 -0.01465 1.74018 A22 2.19130 0.00018 0.00000 0.01015 0.01013 2.20143 A23 2.11070 -0.00037 0.00000 -0.00547 -0.00542 2.10528 A24 1.86636 0.00037 0.00000 0.00030 0.00023 1.86659 A25 1.86757 -0.00050 0.00000 -0.00100 -0.00119 1.86638 A26 1.56161 -0.00053 0.00000 -0.02030 -0.02021 1.54140 A27 1.76240 0.00046 0.00000 0.00848 0.00867 1.77107 A28 2.18557 0.00088 0.00000 0.01724 0.01720 2.20277 A29 1.86956 -0.00002 0.00000 -0.00066 -0.00075 1.86881 A30 2.10653 -0.00056 0.00000 -0.00917 -0.00914 2.09739 A31 1.81386 -0.00087 0.00000 -0.00722 -0.00755 1.80631 A32 1.94148 0.00002 0.00000 -0.01282 -0.01293 1.92855 A33 1.84607 0.00049 0.00000 0.02172 0.02187 1.86795 A34 1.98690 -0.00057 0.00000 -0.01111 -0.01183 1.97507 A35 1.86098 -0.00006 0.00000 0.00304 0.00311 1.86409 A36 1.93271 -0.00004 0.00000 -0.01126 -0.01164 1.92106 A37 1.88846 0.00023 0.00000 0.01403 0.01443 1.90289 A38 1.88453 -0.00010 0.00000 0.00075 0.00039 1.88492 A39 1.90204 -0.00015 0.00000 0.00106 0.00064 1.90268 A40 2.35057 0.00017 0.00000 0.00168 0.00179 2.35236 A41 2.03019 0.00001 0.00000 -0.00220 -0.00208 2.02811 A42 1.90089 -0.00005 0.00000 0.00123 0.00088 1.90177 A43 2.35251 0.00013 0.00000 0.00175 0.00186 2.35438 A44 2.02941 -0.00006 0.00000 -0.00254 -0.00243 2.02698 A45 1.97180 0.00084 0.00000 0.01479 0.01451 1.98630 A46 1.92050 0.00021 0.00000 0.00965 0.00990 1.93040 A47 1.88135 -0.00033 0.00000 0.00160 0.00165 1.88300 A48 1.92399 -0.00039 0.00000 -0.01851 -0.01873 1.90525 A49 1.90139 -0.00014 0.00000 -0.00054 -0.00039 1.90100 A50 1.86089 -0.00024 0.00000 -0.00792 -0.00807 1.85281 A51 1.82099 0.00020 0.00000 -0.03430 -0.03445 1.78654 D1 -1.16986 -0.00010 0.00000 0.01461 0.01463 -1.15522 D2 -2.91757 -0.00051 0.00000 -0.03345 -0.03356 -2.95113 D3 0.60620 -0.00019 0.00000 -0.00670 -0.00697 0.59922 D4 1.89578 -0.00164 0.00000 -0.06907 -0.06881 1.82697 D5 0.14806 -0.00206 0.00000 -0.11713 -0.11700 0.03106 D6 -2.61135 -0.00174 0.00000 -0.09038 -0.09042 -2.70177 D7 0.03626 -0.00020 0.00000 -0.01739 -0.01739 0.01887 D8 3.09201 -0.00166 0.00000 -0.08894 -0.08883 3.00318 D9 -3.02957 0.00132 0.00000 0.06630 0.06632 -2.96326 D10 0.02618 -0.00015 0.00000 -0.00525 -0.00512 0.02106 D11 -3.06049 0.00005 0.00000 -0.01289 -0.01289 -3.07337 D12 1.00656 -0.00019 0.00000 -0.02519 -0.02513 0.98143 D13 -0.94627 -0.00036 0.00000 -0.01868 -0.01859 -0.96486 D14 -0.93517 0.00025 0.00000 -0.01288 -0.01263 -0.94780 D15 3.13188 0.00001 0.00000 -0.02517 -0.02487 3.10701 D16 1.17905 -0.00015 0.00000 -0.01867 -0.01833 1.16072 D17 1.12891 0.00054 0.00000 -0.02075 -0.02080 1.10811 D18 -1.08723 0.00029 0.00000 -0.03305 -0.03304 -1.12027 D19 -3.04006 0.00013 0.00000 -0.02654 -0.02650 -3.06656 D20 -2.88064 0.00053 0.00000 0.08000 0.07990 -2.80074 D21 1.38863 0.00032 0.00000 0.07053 0.07046 1.45909 D22 -0.68244 0.00003 0.00000 0.04524 0.04497 -0.63747 D23 -1.11039 0.00066 0.00000 0.07943 0.07917 -1.03122 D24 -3.12431 0.00045 0.00000 0.06995 0.06973 -3.05458 D25 1.08781 0.00016 0.00000 0.04466 0.04423 1.13205 D26 0.62971 0.00086 0.00000 0.10568 0.10563 0.73533 D27 -1.38421 0.00065 0.00000 0.09620 0.09618 -1.28803 D28 2.82791 0.00037 0.00000 0.07091 0.07069 2.89860 D29 1.12369 0.00058 0.00000 0.01900 0.01894 1.14263 D30 -1.93200 0.00208 0.00000 0.09067 0.09056 -1.84144 D31 2.89149 0.00049 0.00000 0.05655 0.05668 2.94817 D32 -0.16420 0.00199 0.00000 0.12823 0.12830 -0.03589 D33 -0.58235 -0.00031 0.00000 0.00156 0.00175 -0.58061 D34 2.64515 0.00119 0.00000 0.07323 0.07336 2.71851 D35 -0.99412 -0.00050 0.00000 -0.03222 -0.03231 -1.02643 D36 3.07432 -0.00113 0.00000 -0.04279 -0.04295 3.03137 D37 0.95875 -0.00049 0.00000 -0.02981 -0.02998 0.92876 D38 -3.11359 -0.00043 0.00000 -0.02896 -0.02875 3.14084 D39 0.95485 -0.00106 0.00000 -0.03953 -0.03940 0.91546 D40 -1.16072 -0.00042 0.00000 -0.02655 -0.02643 -1.18715 D41 1.11882 -0.00021 0.00000 -0.02499 -0.02523 1.09359 D42 -1.09593 -0.00084 0.00000 -0.03557 -0.03587 -1.13180 D43 3.07169 -0.00020 0.00000 -0.02259 -0.02290 3.04878 D44 0.45523 0.00006 0.00000 0.03616 0.03640 0.49163 D45 2.61382 0.00031 0.00000 0.02995 0.02998 2.64380 D46 -1.64652 -0.00006 0.00000 0.02656 0.02659 -1.61993 D47 -1.29523 0.00005 0.00000 0.03373 0.03400 -1.26123 D48 0.86336 0.00030 0.00000 0.02751 0.02758 0.89094 D49 2.88621 -0.00007 0.00000 0.02413 0.02419 2.91040 D50 -3.00860 -0.00064 0.00000 -0.01710 -0.01673 -3.02533 D51 -0.85001 -0.00040 0.00000 -0.02331 -0.02315 -0.87316 D52 1.17283 -0.00076 0.00000 -0.02670 -0.02654 1.14630 D53 -0.00151 0.00088 0.00000 0.03038 0.03044 0.02893 D54 1.77489 0.00021 0.00000 0.01097 0.01077 1.78566 D55 -1.87967 0.00058 0.00000 0.02152 0.02148 -1.85819 D56 -1.76541 0.00062 0.00000 0.02087 0.02106 -1.74435 D57 0.01098 -0.00006 0.00000 0.00146 0.00139 0.01238 D58 2.63961 0.00031 0.00000 0.01200 0.01211 2.65172 D59 1.87515 0.00036 0.00000 0.01308 0.01317 1.88832 D60 -2.63164 -0.00032 0.00000 -0.00633 -0.00650 -2.63814 D61 -0.00301 0.00005 0.00000 0.00422 0.00421 0.00120 D62 2.00187 -0.00068 0.00000 -0.03985 -0.04011 1.96176 D63 -1.17178 0.00033 0.00000 -0.01777 -0.01799 -1.18976 D64 -2.63773 -0.00103 0.00000 -0.04489 -0.04483 -2.68256 D65 0.47181 -0.00003 0.00000 -0.02281 -0.02271 0.44910 D66 0.03275 -0.00061 0.00000 -0.03225 -0.03221 0.00053 D67 -3.14090 0.00039 0.00000 -0.01017 -0.01009 3.13220 D68 0.70471 -0.00114 0.00000 0.01019 0.00978 0.71448 D69 -1.22527 -0.00035 0.00000 0.02228 0.02241 -1.20286 D70 2.49323 -0.00099 0.00000 0.00669 0.00681 2.50004 D71 -1.97897 0.00088 0.00000 0.02293 0.02306 -1.95591 D72 1.19404 -0.00026 0.00000 0.00427 0.00441 1.19845 D73 -0.02762 0.00052 0.00000 0.02508 0.02506 -0.00256 D74 -3.13780 -0.00062 0.00000 0.00643 0.00641 -3.13139 D75 2.62895 0.00137 0.00000 0.04423 0.04411 2.67306 D76 -0.48122 0.00022 0.00000 0.02558 0.02546 -0.45577 D77 -0.41723 -0.00041 0.00000 -0.02545 -0.02552 -0.44276 D78 0.15328 -0.00011 0.00000 -0.05546 -0.05556 0.09773 D79 -2.00339 -0.00069 0.00000 -0.06481 -0.06470 -2.06808 D80 2.24355 -0.00009 0.00000 -0.04438 -0.04435 2.19920 D81 2.35610 -0.00057 0.00000 -0.09087 -0.09102 2.26509 D82 0.19943 -0.00115 0.00000 -0.10022 -0.10016 0.09928 D83 -1.83681 -0.00055 0.00000 -0.07979 -0.07981 -1.91662 D84 -1.89339 -0.00053 0.00000 -0.08523 -0.08538 -1.97877 D85 2.23312 -0.00111 0.00000 -0.09458 -0.09452 2.13860 D86 0.19688 -0.00051 0.00000 -0.07416 -0.07418 0.12270 D87 -0.05006 0.00095 0.00000 0.04796 0.04791 -0.00214 D88 3.11696 0.00014 0.00000 0.03038 0.03034 -3.13588 D89 0.04815 -0.00091 0.00000 -0.04530 -0.04526 0.00289 D90 -3.11831 0.00000 0.00000 -0.03046 -0.03047 3.13441 D91 -0.52504 -0.00036 0.00000 -0.00025 -0.00015 -0.52519 D92 1.66114 0.00058 0.00000 0.01242 0.01205 1.67319 D93 -2.56073 0.00006 0.00000 -0.00271 -0.00267 -2.56339 Item Value Threshold Converged? Maximum Force 0.008281 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.179335 0.001800 NO RMS Displacement 0.033578 0.001200 NO Predicted change in Energy=-2.019067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952170 0.736955 1.396384 2 6 0 -1.306959 1.401529 0.225264 3 6 0 -1.394516 -1.307529 0.228030 4 6 0 -1.009538 -0.659572 1.398770 5 1 0 -0.497154 1.282626 2.236166 6 1 0 -0.616814 -1.232113 2.252361 7 6 0 0.332680 0.691060 -0.992946 8 1 0 -0.032758 1.328780 -1.802036 9 6 0 0.313356 -0.716675 -0.972110 10 1 0 -0.059718 -1.369543 -1.766333 11 1 0 -1.271796 -2.400392 0.146675 12 1 0 -1.106931 2.480367 0.118449 13 6 0 -2.384191 0.834364 -0.635055 14 1 0 -2.317549 1.251354 -1.673716 15 1 0 -3.365883 1.182550 -0.206775 16 8 0 2.128753 -0.019269 0.366685 17 6 0 1.481277 1.122690 -0.145090 18 8 0 1.957424 2.200517 0.173691 19 6 0 1.447382 -1.157204 -0.111155 20 8 0 1.893662 -2.237730 0.239394 21 6 0 -2.374690 -0.691322 -0.681536 22 1 0 -2.198174 -1.027052 -1.739328 23 1 0 -3.396794 -1.071858 -0.398171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392500 0.000000 3 C 2.395962 2.710474 0.000000 4 C 1.397706 2.390337 1.392368 0.000000 5 H 1.100014 2.171094 3.398054 2.176213 0.000000 6 H 2.173106 3.394332 2.169890 1.100297 2.517637 7 C 2.713272 2.162687 2.910043 3.057133 3.386110 8 H 3.380158 2.395585 3.595230 3.892660 4.065080 9 C 3.053582 2.923340 2.169395 2.715582 3.866157 10 H 3.903407 3.633305 2.400628 3.379955 4.821343 11 H 3.392179 3.802895 1.102737 2.160319 4.304726 12 H 2.167154 1.102413 3.800378 3.392333 2.508214 13 C 2.487353 1.490723 2.512385 2.873667 3.464933 14 H 3.399174 2.156379 3.319113 3.847428 4.313003 15 H 2.931670 2.115131 3.205594 3.394635 3.769295 16 O 3.335302 3.720590 3.753967 3.365124 3.476389 17 C 2.906304 2.826513 3.783566 3.429887 3.100024 18 O 3.478898 3.361137 4.852303 4.299278 3.334859 19 C 3.408572 3.774478 2.866013 2.926426 3.904345 20 O 4.276229 4.846481 3.417239 3.501901 4.700639 21 C 2.895046 2.518404 1.472332 2.488438 3.991816 22 H 3.807485 3.248367 2.143603 3.375731 4.902309 23 H 3.531065 3.297532 2.111110 3.016284 4.570693 6 7 8 9 10 6 H 0.000000 7 C 3.890007 0.000000 8 H 4.830883 1.093096 0.000000 9 C 3.395307 1.408023 2.234381 0.000000 10 H 4.059451 2.235663 2.698694 1.093714 0.000000 11 H 2.495554 3.664718 4.386276 2.568909 2.488249 12 H 4.310024 2.551333 2.483600 3.664372 4.412581 13 C 3.966248 2.744086 2.671241 3.129871 3.397082 14 H 4.947139 2.793043 2.289701 3.359621 3.460560 15 H 4.408552 3.813004 3.698103 4.210653 4.458265 16 O 3.544701 2.362000 3.345553 2.361020 3.341020 17 C 3.961674 1.491456 2.253941 2.330508 3.348779 18 O 4.767654 2.505852 2.936708 3.539186 4.536286 19 C 3.138905 2.331566 3.351121 1.490411 2.248566 20 O 3.371319 3.540217 4.538560 2.505737 2.931277 21 C 3.462706 3.055783 3.289525 2.703825 2.644969 22 H 4.298410 3.148685 3.200453 2.644379 2.165877 23 H 3.844384 4.167807 4.364703 3.771044 3.618917 11 12 13 14 15 11 H 0.000000 12 H 4.883625 0.000000 13 C 3.508870 2.215511 0.000000 14 H 4.212205 2.487554 1.121221 0.000000 15 H 4.165045 2.625446 1.126222 1.804343 0.000000 16 O 4.157149 4.096274 4.700941 5.054436 5.653694 17 C 4.480698 2.934547 3.907051 4.096869 4.847923 18 O 5.621118 3.077603 4.622777 4.752811 5.433104 19 C 3.000987 4.450749 4.349916 4.734707 5.352674 20 O 3.170991 5.592730 5.338769 5.793789 6.289690 21 C 2.196185 3.508105 1.526423 2.182127 2.172385 22 H 2.510229 4.116326 2.172300 2.282474 2.931655 23 H 2.564659 4.257778 2.171441 2.861660 2.262728 16 17 18 19 20 16 O 0.000000 17 C 1.408975 0.000000 18 O 2.234738 1.220675 0.000000 19 C 1.409786 2.280399 3.408163 0.000000 20 O 2.234511 3.407391 4.439192 1.220486 0.000000 21 C 4.672411 4.294985 5.278386 3.892379 4.632313 22 H 4.916627 4.549874 5.598736 3.994742 4.703638 23 H 5.676673 5.354967 6.301041 4.853422 5.454785 21 22 23 21 C 0.000000 22 H 1.123742 0.000000 23 H 1.126854 1.799277 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.859928 -0.683895 1.441422 2 6 0 1.305156 -1.348513 0.301637 3 6 0 1.320613 1.361848 0.282396 4 6 0 0.880039 0.713643 1.433228 5 1 0 0.367591 -1.234552 2.256537 6 1 0 0.419376 1.282552 2.254681 7 6 0 -0.272835 -0.693010 -1.024062 8 1 0 0.159533 -1.327432 -1.802153 9 6 0 -0.292137 0.714859 -1.016341 10 1 0 0.112745 1.370838 -1.792210 11 1 0 1.174363 2.450262 0.182427 12 1 0 1.140877 -2.433235 0.193450 13 6 0 2.418981 -0.759708 -0.495206 14 1 0 2.428873 -1.187125 -1.531716 15 1 0 3.380661 -1.077565 -0.002745 16 8 0 -2.169057 -0.020060 0.213082 17 6 0 -1.460663 -1.148371 -0.245505 18 8 0 -1.927217 -2.235951 0.053735 19 6 0 -1.489341 1.131812 -0.232647 20 8 0 -1.985240 2.202793 0.078269 21 6 0 2.372033 0.764714 -0.557668 22 1 0 2.253584 1.086579 -1.627793 23 1 0 3.363854 1.175153 -0.214693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578330 0.8531529 0.6483107 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2753453436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005018 0.002204 0.003215 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.510217093204E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9989 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 -0.000093997 -0.000261735 -0.000182760 2 6 -0.000427573 0.001249441 -0.000397954 3 6 0.008758887 -0.006225417 0.007993341 4 6 0.000312638 -0.000030917 0.001611745 5 1 0.000457598 -0.000411514 0.000292917 6 1 0.000694294 0.000117686 0.000024712 7 6 0.001579136 -0.000399241 0.000719025 8 1 -0.000034127 -0.000076597 0.000212636 9 6 0.001518981 0.000177656 -0.000246614 10 1 0.000148618 0.000191853 0.000452416 11 1 0.000299373 -0.000550560 -0.000108602 12 1 -0.000316030 -0.000105127 0.000118994 13 6 0.000637358 -0.001080014 0.000894983 14 1 0.000278061 -0.000056536 -0.000055178 15 1 -0.000212253 0.000074738 -0.000641936 16 8 -0.000950018 -0.000084157 -0.000052637 17 6 -0.000722396 -0.000585461 -0.000641768 18 8 -0.000260246 -0.000311329 -0.000286506 19 6 -0.000405934 0.001082029 -0.000013716 20 8 -0.000313987 0.000236821 -0.000264175 21 6 -0.010396526 0.007713236 -0.009609115 22 1 -0.000370494 -0.000911809 0.000084042 23 1 -0.000181363 0.000246953 0.000096151 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396526 RMS 0.002580205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011865367 RMS 0.001080184 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06344 -0.00064 0.00102 0.00777 0.00874 Eigenvalues --- 0.00952 0.01097 0.01180 0.01190 0.01579 Eigenvalues --- 0.01674 0.01956 0.02175 0.02336 0.02517 Eigenvalues --- 0.03036 0.03385 0.03680 0.03823 0.03926 Eigenvalues --- 0.04014 0.04144 0.04482 0.04574 0.04718 Eigenvalues --- 0.04869 0.05174 0.05570 0.05948 0.08568 Eigenvalues --- 0.08821 0.09495 0.09683 0.10462 0.11638 Eigenvalues --- 0.12555 0.14492 0.15779 0.16195 0.21003 Eigenvalues --- 0.26678 0.31819 0.32179 0.35683 0.36229 Eigenvalues --- 0.36773 0.37276 0.39662 0.39951 0.40673 Eigenvalues --- 0.41630 0.42807 0.43486 0.44023 0.44935 Eigenvalues --- 0.50128 0.50540 0.52897 0.58991 0.69845 Eigenvalues --- 0.79331 1.19602 1.20879 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D60 D33 1 0.57264 0.53753 0.13393 -0.13174 0.12713 D58 D6 D44 R1 D3 1 0.12620 -0.12565 -0.12543 -0.12375 -0.12159 RFO step: Lambda0=2.463919101D-06 Lambda=-2.88679515D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.05769752 RMS(Int)= 0.00329461 Iteration 2 RMS(Cart)= 0.00319646 RMS(Int)= 0.00101114 Iteration 3 RMS(Cart)= 0.00000678 RMS(Int)= 0.00101111 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63144 0.00183 0.00000 -0.00160 -0.00161 2.62984 R2 2.64128 0.00050 0.00000 -0.00563 -0.00512 2.63617 R3 2.07872 0.00021 0.00000 0.00317 0.00317 2.08190 R4 4.08689 0.00039 0.00000 0.00016 -0.00052 4.08637 R5 2.08326 -0.00017 0.00000 0.00123 0.00123 2.08449 R6 2.81706 0.00107 0.00000 -0.00318 -0.00330 2.81376 R7 2.63119 0.00086 0.00000 -0.00153 -0.00104 2.63015 R8 4.09956 -0.00060 0.00000 -0.04325 -0.04249 4.05707 R9 2.08387 0.00059 0.00000 -0.00220 -0.00220 2.08167 R10 2.78230 0.01187 0.00000 0.11577 0.11460 2.89691 R11 2.07926 0.00021 0.00000 0.00142 0.00142 2.08068 R12 2.06565 -0.00019 0.00000 -0.00138 -0.00138 2.06427 R13 2.66078 -0.00051 0.00000 0.00885 0.00773 2.66851 R14 2.81844 -0.00167 0.00000 -0.00624 -0.00631 2.81213 R15 2.06682 0.00031 0.00000 0.00018 -0.00084 2.06598 R16 2.81647 -0.00136 0.00000 -0.00055 -0.00060 2.81587 R17 4.09291 0.00187 0.00000 0.22448 0.22519 4.31810 R18 2.11880 0.00005 0.00000 0.00526 0.00526 2.12406 R19 2.12825 -0.00004 0.00000 -0.00151 -0.00151 2.12674 R20 2.88452 -0.00140 0.00000 -0.01909 -0.01868 2.86584 R21 2.66258 -0.00064 0.00000 -0.00044 -0.00028 2.66230 R22 2.66411 -0.00083 0.00000 -0.00451 -0.00434 2.65977 R23 2.30674 -0.00045 0.00000 0.00022 0.00022 2.30696 R24 2.30638 -0.00040 0.00000 0.00069 0.00069 2.30708 R25 2.12356 -0.00004 0.00000 -0.00313 -0.00259 2.12097 R26 2.12945 0.00011 0.00000 -0.00342 -0.00342 2.12602 A1 2.05763 0.00106 0.00000 0.01528 0.01412 2.07175 A2 2.10680 0.00004 0.00000 0.00101 0.00109 2.10789 A3 2.10751 -0.00113 0.00000 -0.02284 -0.02270 2.08481 A4 1.69490 -0.00059 0.00000 0.01239 0.01394 1.70884 A5 2.09706 -0.00013 0.00000 -0.01708 -0.01733 2.07973 A6 2.08048 0.00104 0.00000 0.03213 0.03122 2.11171 A7 1.70051 0.00030 0.00000 0.03353 0.03300 1.73350 A8 1.66874 -0.00002 0.00000 -0.04684 -0.04798 1.62076 A9 2.03479 -0.00078 0.00000 -0.01494 -0.01347 2.02132 A10 1.69183 0.00036 0.00000 0.00269 0.00391 1.69574 A11 2.08571 0.00010 0.00000 0.02054 0.02000 2.10571 A12 2.10452 -0.00011 0.00000 -0.02772 -0.02842 2.07610 A13 1.71277 0.00034 0.00000 0.02043 0.02133 1.73409 A14 1.63920 -0.00132 0.00000 0.02100 0.01893 1.65813 A15 2.03006 0.00023 0.00000 -0.00964 -0.00956 2.02050 A16 2.06563 -0.00087 0.00000 -0.00615 -0.00671 2.05892 A17 2.10202 0.00022 0.00000 -0.00318 -0.00316 2.09886 A18 2.10462 0.00062 0.00000 0.00383 0.00372 2.10834 A19 1.54261 -0.00018 0.00000 0.01380 0.01385 1.55646 A20 1.88568 -0.00001 0.00000 -0.00948 -0.00981 1.87587 A21 1.74018 0.00000 0.00000 -0.02651 -0.02633 1.71385 A22 2.20143 0.00018 0.00000 0.00581 0.00530 2.20672 A23 2.10528 -0.00004 0.00000 0.00184 0.00205 2.10733 A24 1.86659 -0.00003 0.00000 0.00174 0.00184 1.86843 A25 1.86638 0.00075 0.00000 0.01372 0.01364 1.88001 A26 1.54140 0.00017 0.00000 0.00188 0.00165 1.54305 A27 1.77107 -0.00116 0.00000 -0.02780 -0.02743 1.74364 A28 2.20277 -0.00041 0.00000 0.00917 0.00785 2.21063 A29 1.86881 0.00000 0.00000 -0.00659 -0.00641 1.86240 A30 2.09739 0.00051 0.00000 0.00273 0.00376 2.10114 A31 1.80631 0.00096 0.00000 -0.00044 -0.00265 1.80366 A32 1.92855 -0.00062 0.00000 -0.01840 -0.01813 1.91042 A33 1.86795 0.00029 0.00000 0.01817 0.02000 1.88794 A34 1.97507 0.00084 0.00000 0.00474 0.00066 1.97574 A35 1.86409 0.00002 0.00000 -0.00688 -0.00728 1.85681 A36 1.92106 -0.00011 0.00000 -0.01183 -0.00973 1.91133 A37 1.90289 -0.00045 0.00000 0.01499 0.01483 1.91772 A38 1.88492 -0.00020 0.00000 -0.00140 -0.00180 1.88312 A39 1.90268 0.00017 0.00000 0.00132 0.00082 1.90350 A40 2.35236 -0.00030 0.00000 -0.00027 -0.00003 2.35233 A41 2.02811 0.00014 0.00000 -0.00101 -0.00077 2.02734 A42 1.90177 0.00006 0.00000 0.00505 0.00458 1.90635 A43 2.35438 -0.00032 0.00000 -0.00616 -0.00594 2.34843 A44 2.02698 0.00026 0.00000 0.00119 0.00141 2.02839 A45 1.98630 -0.00144 0.00000 -0.00176 -0.00522 1.98109 A46 1.93040 -0.00099 0.00000 -0.03750 -0.03798 1.89242 A47 1.88300 0.00076 0.00000 -0.01949 -0.01763 1.86538 A48 1.90525 0.00154 0.00000 0.03161 0.03469 1.93995 A49 1.90100 0.00022 0.00000 0.01782 0.01751 1.91850 A50 1.85281 0.00001 0.00000 0.01036 0.00841 1.86122 A51 1.78654 0.00001 0.00000 -0.05382 -0.05454 1.73199 D1 -1.15522 0.00025 0.00000 0.03250 0.03295 -1.12227 D2 -2.95113 0.00030 0.00000 -0.01053 -0.00994 -2.96106 D3 0.59922 0.00011 0.00000 -0.00750 -0.00794 0.59128 D4 1.82697 -0.00003 0.00000 -0.01567 -0.01551 1.81146 D5 0.03106 0.00002 0.00000 -0.05870 -0.05839 -0.02733 D6 -2.70177 -0.00017 0.00000 -0.05567 -0.05640 -2.75818 D7 0.01887 0.00010 0.00000 -0.03068 -0.03070 -0.01184 D8 3.00318 -0.00009 0.00000 -0.06972 -0.06928 2.93390 D9 -2.96326 0.00027 0.00000 0.01524 0.01488 -2.94837 D10 0.02106 0.00008 0.00000 -0.02381 -0.02369 -0.00264 D11 -3.07337 0.00018 0.00000 -0.01527 -0.01557 -3.08895 D12 0.98143 0.00006 0.00000 -0.02484 -0.02447 0.95696 D13 -0.96486 0.00010 0.00000 -0.01271 -0.01296 -0.97781 D14 -0.94780 -0.00003 0.00000 -0.02243 -0.02196 -0.96976 D15 3.10701 -0.00015 0.00000 -0.03201 -0.03086 3.07615 D16 1.16072 -0.00011 0.00000 -0.01988 -0.01934 1.14138 D17 1.10811 -0.00077 0.00000 -0.04104 -0.04028 1.06784 D18 -1.12027 -0.00090 0.00000 -0.05061 -0.04918 -1.16944 D19 -3.06656 -0.00085 0.00000 -0.03848 -0.03766 -3.10422 D20 -2.80074 0.00042 0.00000 0.14258 0.14375 -2.65698 D21 1.45909 0.00055 0.00000 0.15010 0.15084 1.60993 D22 -0.63747 0.00041 0.00000 0.11640 0.11797 -0.51950 D23 -1.03122 -0.00006 0.00000 0.13622 0.13697 -0.89425 D24 -3.05458 0.00007 0.00000 0.14374 0.14406 -2.91052 D25 1.13205 -0.00007 0.00000 0.11004 0.11119 1.24324 D26 0.73533 0.00011 0.00000 0.14651 0.14703 0.88236 D27 -1.28803 0.00025 0.00000 0.15403 0.15411 -1.13392 D28 2.89860 0.00011 0.00000 0.12033 0.12124 3.01984 D29 1.14263 -0.00050 0.00000 0.01439 0.01340 1.15603 D30 -1.84144 -0.00028 0.00000 0.05415 0.05284 -1.78859 D31 2.94817 0.00014 0.00000 0.04545 0.04673 2.99490 D32 -0.03589 0.00037 0.00000 0.08521 0.08617 0.05028 D33 -0.58061 0.00085 0.00000 -0.00614 -0.00494 -0.58554 D34 2.71851 0.00108 0.00000 0.03361 0.03451 2.75302 D35 -1.02643 0.00039 0.00000 -0.00705 -0.00694 -1.03337 D36 3.03137 0.00062 0.00000 -0.02018 -0.01875 3.01261 D37 0.92876 0.00016 0.00000 -0.02101 -0.02078 0.90799 D38 3.14084 0.00012 0.00000 -0.03365 -0.03392 3.10693 D39 0.91546 0.00035 0.00000 -0.04678 -0.04573 0.86973 D40 -1.18715 -0.00011 0.00000 -0.04761 -0.04775 -1.23490 D41 1.09359 0.00009 0.00000 -0.03101 -0.03171 1.06188 D42 -1.13180 0.00032 0.00000 -0.04414 -0.04352 -1.17532 D43 3.04878 -0.00014 0.00000 -0.04497 -0.04555 3.00324 D44 0.49163 -0.00035 0.00000 0.11190 0.11134 0.60297 D45 2.64380 -0.00016 0.00000 0.12325 0.12397 2.76777 D46 -1.61993 -0.00025 0.00000 0.10426 0.10492 -1.51501 D47 -1.26123 0.00004 0.00000 0.10079 0.10082 -1.16041 D48 0.89094 0.00024 0.00000 0.11214 0.11344 1.00438 D49 2.91040 0.00015 0.00000 0.09316 0.09440 3.00479 D50 -3.02533 0.00031 0.00000 0.06849 0.06874 -2.95659 D51 -0.87316 0.00050 0.00000 0.07984 0.08137 -0.79179 D52 1.14630 0.00041 0.00000 0.06086 0.06232 1.20862 D53 0.02893 -0.00091 0.00000 0.00884 0.00886 0.03778 D54 1.78566 -0.00028 0.00000 0.02643 0.02578 1.81144 D55 -1.85819 0.00009 0.00000 0.03716 0.03680 -1.82139 D56 -1.74435 -0.00074 0.00000 -0.00460 -0.00412 -1.74847 D57 0.01238 -0.00011 0.00000 0.01298 0.01280 0.02518 D58 2.65172 0.00026 0.00000 0.02371 0.02383 2.67554 D59 1.88832 -0.00094 0.00000 -0.02432 -0.02402 1.86430 D60 -2.63814 -0.00030 0.00000 -0.00673 -0.00709 -2.64523 D61 0.00120 0.00006 0.00000 0.00400 0.00393 0.00513 D62 1.96176 -0.00018 0.00000 -0.05017 -0.05019 1.91157 D63 -1.18976 0.00003 0.00000 -0.04463 -0.04468 -1.23444 D64 -2.68256 -0.00041 0.00000 -0.04952 -0.04938 -2.73195 D65 0.44910 -0.00020 0.00000 -0.04398 -0.04387 0.40523 D66 0.00053 -0.00016 0.00000 -0.02977 -0.02975 -0.02922 D67 3.13220 0.00006 0.00000 -0.02423 -0.02424 3.10796 D68 0.71448 0.00194 0.00000 -0.01202 -0.01276 0.70172 D69 -1.20286 0.00097 0.00000 -0.03290 -0.03324 -1.23610 D70 2.50004 0.00074 0.00000 -0.04291 -0.04331 2.45673 D71 -1.95591 -0.00029 0.00000 0.02160 0.02136 -1.93455 D72 1.19845 -0.00027 0.00000 0.01334 0.01320 1.21165 D73 -0.00256 0.00005 0.00000 0.02297 0.02313 0.02057 D74 -3.13139 0.00007 0.00000 0.01471 0.01497 -3.11642 D75 2.67306 0.00008 0.00000 0.03537 0.03500 2.70806 D76 -0.45577 0.00010 0.00000 0.02711 0.02683 -0.42893 D77 -0.44276 0.00040 0.00000 0.08818 0.08799 -0.35477 D78 0.09773 -0.00008 0.00000 -0.15804 -0.15736 -0.05963 D79 -2.06808 0.00107 0.00000 -0.13200 -0.13030 -2.19838 D80 2.19920 0.00010 0.00000 -0.17135 -0.17087 2.02833 D81 2.26509 -0.00037 0.00000 -0.18775 -0.18774 2.07734 D82 0.09928 0.00078 0.00000 -0.16171 -0.16068 -0.06141 D83 -1.91662 -0.00019 0.00000 -0.20107 -0.20126 -2.11788 D84 -1.97877 -0.00067 0.00000 -0.19407 -0.19355 -2.17232 D85 2.13860 0.00048 0.00000 -0.16803 -0.16649 1.97211 D86 0.12270 -0.00049 0.00000 -0.20739 -0.20706 -0.08436 D87 -0.00214 0.00019 0.00000 0.04416 0.04420 0.04205 D88 -3.13588 0.00002 0.00000 0.03978 0.03984 -3.09605 D89 0.00289 -0.00015 0.00000 -0.04163 -0.04179 -0.03889 D90 3.13441 -0.00017 0.00000 -0.03518 -0.03537 3.09904 D91 -0.52519 0.00021 0.00000 -0.07752 -0.07242 -0.59761 D92 1.67319 -0.00123 0.00000 -0.08345 -0.08162 1.59156 D93 -2.56339 -0.00018 0.00000 -0.04099 -0.03734 -2.60074 Item Value Threshold Converged? Maximum Force 0.011865 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.329187 0.001800 NO RMS Displacement 0.057899 0.001200 NO Predicted change in Energy=-2.455593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955873 0.700581 1.408803 2 6 0 -1.309148 1.383197 0.248665 3 6 0 -1.361006 -1.332305 0.222426 4 6 0 -0.974071 -0.694251 1.397299 5 1 0 -0.483733 1.229208 2.252227 6 1 0 -0.518047 -1.261852 2.223239 7 6 0 0.315396 0.700516 -1.004662 8 1 0 -0.057991 1.338335 -1.809045 9 6 0 0.305284 -0.711356 -0.980534 10 1 0 -0.056588 -1.375120 -1.770282 11 1 0 -1.260791 -2.424252 0.117208 12 1 0 -1.134620 2.470826 0.190754 13 6 0 -2.346265 0.842980 -0.673077 14 1 0 -2.143351 1.204162 -1.717949 15 1 0 -3.341066 1.276564 -0.374830 16 8 0 2.073387 0.010858 0.410461 17 6 0 1.446799 1.143580 -0.145530 18 8 0 1.922820 2.225721 0.158949 19 6 0 1.429591 -1.132788 -0.098088 20 8 0 1.885839 -2.209449 0.252794 21 6 0 -2.421080 -0.671696 -0.666311 22 1 0 -2.322397 -1.086681 -1.704465 23 1 0 -3.424190 -1.004246 -0.280429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391650 0.000000 3 C 2.388357 2.716124 0.000000 4 C 1.394999 2.397380 1.391818 0.000000 5 H 1.101693 2.172392 3.383940 2.161256 0.000000 6 H 2.169364 3.394270 2.172279 1.101048 2.491465 7 C 2.727808 2.162412 2.906618 3.062272 3.394915 8 H 3.401099 2.408646 3.599590 3.905285 4.084985 9 C 3.048445 2.916244 2.146908 2.700209 3.852153 10 H 3.901774 3.640518 2.382064 3.367332 4.810984 11 H 3.394963 3.810024 1.101572 2.171116 4.302313 12 H 2.156237 1.103064 3.809994 3.391053 2.492978 13 C 2.507527 1.488978 2.550397 2.921036 3.489356 14 H 3.382347 2.143715 3.287976 3.830921 4.303168 15 H 3.033521 2.128099 3.329197 3.553480 3.881756 16 O 3.263253 3.653907 3.692492 3.279943 3.378660 17 C 2.895692 2.794289 3.761538 3.408600 3.079533 18 O 3.489278 3.341185 4.842220 4.295547 3.341609 19 C 3.364878 3.735119 2.816021 2.864627 3.842371 20 O 4.228470 4.807813 3.363377 3.432899 4.630007 21 C 2.887227 2.509215 1.532976 2.520483 3.985551 22 H 3.841111 3.307822 2.167375 3.404838 4.939579 23 H 3.442750 3.233145 2.148770 2.985624 4.477606 6 7 8 9 10 6 H 0.000000 7 C 3.868444 0.000000 8 H 4.819953 1.092366 0.000000 9 C 3.353369 1.412115 2.240455 0.000000 10 H 4.021690 2.243393 2.713733 1.093269 0.000000 11 H 2.517581 3.675205 4.394797 2.567419 2.472529 12 H 4.294653 2.581774 2.537885 3.683955 4.449620 13 C 4.020118 2.686016 2.602307 3.088884 3.371417 14 H 4.925018 2.609190 2.091656 3.195122 3.318135 15 H 4.600322 3.754761 3.583207 4.196973 4.445955 16 O 3.409030 2.359816 3.351295 2.362762 3.348636 17 C 3.906122 1.488115 2.251578 2.332611 3.353184 18 O 4.730993 2.502809 2.929858 3.541365 4.539388 19 C 3.032905 2.329015 3.353614 1.490094 2.250264 20 O 3.249502 3.537709 4.540532 2.502705 2.926083 21 C 3.509889 3.079894 3.306094 2.744699 2.702662 22 H 4.325879 3.262169 3.319514 2.751300 2.285043 23 H 3.844526 4.173156 4.376717 3.805905 3.701075 11 12 13 14 15 11 H 0.000000 12 H 4.897255 0.000000 13 C 3.532365 2.205487 0.000000 14 H 4.160781 2.503022 1.124004 0.000000 15 H 4.273837 2.571877 1.125422 1.801036 0.000000 16 O 4.139142 4.048582 4.625992 4.871855 5.615603 17 C 4.486591 2.922052 3.841354 3.919865 4.795197 18 O 5.635545 3.067414 4.563916 4.593482 5.375344 19 C 2.992054 4.432227 4.300159 4.566311 5.351704 20 O 3.156866 5.570636 5.299553 5.636571 6.314011 21 C 2.243128 3.502140 1.516537 2.168391 2.174179 22 H 2.496917 4.202204 2.188132 2.297869 2.896644 23 H 2.618172 4.188110 2.174474 2.929860 2.284276 16 17 18 19 20 16 O 0.000000 17 C 1.408829 0.000000 18 O 2.234177 1.220792 0.000000 19 C 1.407487 2.276927 3.404251 0.000000 20 O 2.233785 3.405029 4.436317 1.220852 0.000000 21 C 4.671783 4.304292 5.286355 3.919586 4.664653 22 H 5.000041 4.648782 5.697911 4.081665 4.775009 23 H 5.633038 5.325212 6.262289 4.858906 5.471128 21 22 23 21 C 0.000000 22 H 1.122370 0.000000 23 H 1.125044 1.802394 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830788 -0.628798 1.469177 2 6 0 1.278070 -1.334689 0.356367 3 6 0 1.291621 1.379757 0.261869 4 6 0 0.829188 0.765402 1.421990 5 1 0 0.306033 -1.143617 2.289738 6 1 0 0.305603 1.346128 2.197182 7 6 0 -0.260277 -0.711233 -1.029567 8 1 0 0.180360 -1.362974 -1.787417 9 6 0 -0.272800 0.700770 -1.042270 10 1 0 0.136070 1.350190 -1.820931 11 1 0 1.183270 2.466856 0.120674 12 1 0 1.124322 -2.426195 0.314810 13 6 0 2.371786 -0.800862 -0.501461 14 1 0 2.251250 -1.191806 -1.548369 15 1 0 3.348379 -1.210095 -0.120187 16 8 0 -2.127121 -0.015227 0.235027 17 6 0 -1.444866 -1.151113 -0.243604 18 8 0 -1.925872 -2.232949 0.054049 19 6 0 -1.464781 1.125696 -0.255503 20 8 0 -1.961330 2.203174 0.032523 21 6 0 2.423539 0.714533 -0.529494 22 1 0 2.394994 1.101305 -1.582730 23 1 0 3.390695 1.073446 -0.080589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2533339 0.8649994 0.6563249 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0567413538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.008711 0.004383 0.002916 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.496444945521E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 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 0.003395517 0.000178312 0.001420415 2 6 -0.000803273 0.003098506 -0.000098388 3 6 -0.019664033 0.011573634 -0.015613176 4 6 0.000879645 -0.000906131 -0.001722804 5 1 -0.001506479 0.001010661 0.000074253 6 1 -0.001274534 -0.000211628 0.000501832 7 6 0.000392029 -0.001879834 0.002249469 8 1 0.001282004 -0.000163184 -0.000615748 9 6 -0.001264966 0.001690412 0.001441395 10 1 0.000288728 0.000967791 -0.000559804 11 1 0.000298836 0.001263536 -0.000793030 12 1 0.000847418 0.000112954 -0.000927142 13 6 0.000424011 -0.001268017 -0.000929209 14 1 -0.001904551 0.000589135 -0.000131466 15 1 -0.000001944 -0.000769243 0.000594377 16 8 0.001108241 0.000026822 -0.000943263 17 6 -0.000152752 0.000695837 -0.000020506 18 8 -0.000166669 -0.000039383 0.000034844 19 6 -0.000279449 -0.001699714 0.000309058 20 8 0.000035978 0.000051537 0.000003460 21 6 0.017177286 -0.016954383 0.014962521 22 1 -0.000143755 0.001968502 0.000517386 23 1 0.001032709 0.000663879 0.000245528 ------------------------------------------------------------------- Cartesian Forces: Max 0.019664033 RMS 0.004884180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021880409 RMS 0.001996914 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06339 -0.00294 0.00213 0.00797 0.00879 Eigenvalues --- 0.00984 0.01134 0.01186 0.01228 0.01577 Eigenvalues --- 0.01687 0.02008 0.02169 0.02348 0.02521 Eigenvalues --- 0.03034 0.03381 0.03686 0.03835 0.03924 Eigenvalues --- 0.04015 0.04138 0.04481 0.04583 0.04732 Eigenvalues --- 0.04870 0.05162 0.05564 0.05934 0.08554 Eigenvalues --- 0.08831 0.09239 0.09653 0.10320 0.11609 Eigenvalues --- 0.12508 0.14505 0.15813 0.16159 0.22364 Eigenvalues --- 0.26643 0.31818 0.32154 0.35660 0.36218 Eigenvalues --- 0.36783 0.37236 0.39601 0.39879 0.40601 Eigenvalues --- 0.41606 0.42760 0.43481 0.44026 0.44883 Eigenvalues --- 0.50072 0.50512 0.52844 0.58948 0.69822 Eigenvalues --- 0.79303 1.19590 1.20878 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D34 D6 1 0.57178 0.53845 -0.13150 0.13112 -0.12737 D44 D58 D33 R1 D3 1 -0.12674 0.12633 0.12508 -0.12380 -0.12316 RFO step: Lambda0=9.424186119D-06 Lambda=-5.13251659D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06565843 RMS(Int)= 0.00333896 Iteration 2 RMS(Cart)= 0.00383804 RMS(Int)= 0.00106485 Iteration 3 RMS(Cart)= 0.00001104 RMS(Int)= 0.00106481 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62984 -0.00085 0.00000 0.00094 0.00172 2.63155 R2 2.63617 0.00031 0.00000 0.00000 0.00061 2.63678 R3 2.08190 -0.00010 0.00000 -0.00134 -0.00134 2.08056 R4 4.08637 0.00004 0.00000 0.03673 0.03582 4.12218 R5 2.08449 0.00029 0.00000 -0.00193 -0.00193 2.08256 R6 2.81376 0.00024 0.00000 0.00374 0.00398 2.81774 R7 2.63015 0.00067 0.00000 0.00420 0.00401 2.63417 R8 4.05707 0.00074 0.00000 0.03498 0.03461 4.09168 R9 2.08167 -0.00115 0.00000 0.00212 0.00212 2.08379 R10 2.89691 -0.02188 0.00000 -0.15034 -0.15157 2.74533 R11 2.08068 -0.00004 0.00000 -0.00098 -0.00098 2.07970 R12 2.06427 -0.00008 0.00000 0.00062 0.00062 2.06490 R13 2.66851 -0.00150 0.00000 -0.00912 -0.00950 2.65901 R14 2.81213 -0.00024 0.00000 -0.00305 -0.00314 2.80899 R15 2.06598 -0.00099 0.00000 -0.00083 -0.00193 2.06405 R16 2.81587 0.00047 0.00000 -0.00155 -0.00151 2.81436 R17 4.31810 -0.00226 0.00000 0.18256 0.18393 4.50203 R18 2.12406 -0.00003 0.00000 -0.00196 -0.00196 2.12210 R19 2.12674 -0.00014 0.00000 -0.00018 -0.00018 2.12656 R20 2.86584 0.00188 0.00000 0.02675 0.02626 2.89210 R21 2.66230 0.00065 0.00000 0.00479 0.00482 2.66712 R22 2.65977 0.00084 0.00000 0.00450 0.00461 2.66438 R23 2.30696 -0.00009 0.00000 -0.00107 -0.00107 2.30589 R24 2.30708 -0.00003 0.00000 -0.00057 -0.00057 2.30650 R25 2.12097 -0.00082 0.00000 -0.00180 -0.00033 2.12064 R26 2.12602 -0.00103 0.00000 0.00304 0.00304 2.12906 A1 2.07175 -0.00238 0.00000 -0.00787 -0.00819 2.06356 A2 2.10789 0.00012 0.00000 -0.00895 -0.00921 2.09869 A3 2.08481 0.00241 0.00000 0.02317 0.02324 2.10806 A4 1.70884 -0.00012 0.00000 -0.02764 -0.02706 1.68178 A5 2.07973 0.00044 0.00000 0.00793 0.00736 2.08709 A6 2.11171 -0.00243 0.00000 -0.00527 -0.00526 2.10645 A7 1.73350 -0.00007 0.00000 -0.01086 -0.00981 1.72369 A8 1.62076 0.00035 0.00000 0.00877 0.00634 1.62710 A9 2.02132 0.00191 0.00000 0.00936 0.00968 2.03101 A10 1.69574 -0.00193 0.00000 -0.01925 -0.01891 1.67683 A11 2.10571 -0.00020 0.00000 -0.00570 -0.00586 2.09984 A12 2.07610 0.00101 0.00000 0.00719 0.00750 2.08360 A13 1.73409 -0.00066 0.00000 -0.02702 -0.02635 1.70774 A14 1.65813 0.00333 0.00000 0.04881 0.04674 1.70487 A15 2.02050 -0.00105 0.00000 -0.00162 -0.00155 2.01895 A16 2.05892 0.00131 0.00000 -0.00127 -0.00255 2.05636 A17 2.09886 -0.00063 0.00000 0.00201 0.00237 2.10122 A18 2.10834 -0.00057 0.00000 0.00477 0.00529 2.11364 A19 1.55646 0.00066 0.00000 -0.00295 -0.00268 1.55378 A20 1.87587 0.00014 0.00000 -0.01891 -0.02163 1.85424 A21 1.71385 -0.00018 0.00000 0.05126 0.05284 1.76669 A22 2.20672 -0.00114 0.00000 -0.01161 -0.01155 2.19517 A23 2.10733 -0.00015 0.00000 -0.00590 -0.00639 2.10094 A24 1.86843 0.00095 0.00000 0.00547 0.00580 1.87423 A25 1.88001 -0.00045 0.00000 0.01311 0.01346 1.89347 A26 1.54305 -0.00083 0.00000 0.01442 0.01347 1.55652 A27 1.74364 0.00183 0.00000 -0.01974 -0.01915 1.72449 A28 2.21063 0.00036 0.00000 -0.02146 -0.02251 2.18812 A29 1.86240 0.00010 0.00000 0.00276 0.00261 1.86501 A30 2.10114 -0.00066 0.00000 0.01409 0.01558 2.11672 A31 1.80366 -0.00089 0.00000 0.04390 0.03612 1.83978 A32 1.91042 0.00130 0.00000 0.01566 0.01655 1.92697 A33 1.88794 -0.00035 0.00000 -0.00450 -0.00361 1.88434 A34 1.97574 -0.00049 0.00000 -0.00136 -0.00438 1.97136 A35 1.85681 -0.00036 0.00000 -0.01094 -0.01136 1.84545 A36 1.91133 -0.00053 0.00000 0.00553 0.00573 1.91707 A37 1.91772 0.00044 0.00000 -0.00509 -0.00360 1.91412 A38 1.88312 0.00011 0.00000 0.00264 0.00262 1.88574 A39 1.90350 -0.00065 0.00000 -0.00554 -0.00581 1.89769 A40 2.35233 0.00024 0.00000 0.00391 0.00396 2.35629 A41 2.02734 0.00041 0.00000 0.00156 0.00162 2.02896 A42 1.90635 -0.00049 0.00000 -0.00459 -0.00462 1.90173 A43 2.34843 0.00030 0.00000 0.00299 0.00298 2.35141 A44 2.02839 0.00019 0.00000 0.00156 0.00155 2.02994 A45 1.98109 0.00230 0.00000 0.00333 0.00115 1.98224 A46 1.89242 0.00188 0.00000 0.04544 0.04400 1.93643 A47 1.86538 -0.00126 0.00000 0.00070 0.00197 1.86734 A48 1.93995 -0.00321 0.00000 -0.02797 -0.02579 1.91416 A49 1.91850 -0.00025 0.00000 -0.02019 -0.02014 1.89836 A50 1.86122 0.00054 0.00000 0.00011 -0.00084 1.86038 A51 1.73199 -0.00067 0.00000 -0.08694 -0.08828 1.64371 D1 -1.12227 -0.00076 0.00000 -0.02218 -0.02135 -1.14362 D2 -2.96106 -0.00074 0.00000 0.00536 0.00482 -2.95624 D3 0.59128 -0.00098 0.00000 -0.03027 -0.03173 0.55955 D4 1.81146 0.00034 0.00000 0.01540 0.01608 1.82754 D5 -0.02733 0.00036 0.00000 0.04294 0.04226 0.01492 D6 -2.75818 0.00012 0.00000 0.00731 0.00570 -2.75247 D7 -0.01184 -0.00029 0.00000 -0.02734 -0.02785 -0.03968 D8 2.93390 0.00028 0.00000 0.00448 0.00427 2.93817 D9 -2.94837 -0.00110 0.00000 -0.06057 -0.06152 -3.00989 D10 -0.00264 -0.00053 0.00000 -0.02875 -0.02941 -0.03204 D11 -3.08895 -0.00020 0.00000 0.06577 0.06536 -3.02359 D12 0.95696 0.00073 0.00000 0.08373 0.08331 1.04027 D13 -0.97781 -0.00027 0.00000 0.06290 0.06279 -0.91502 D14 -0.96976 0.00021 0.00000 0.06355 0.06353 -0.90623 D15 3.07615 0.00114 0.00000 0.08151 0.08147 -3.12556 D16 1.14138 0.00015 0.00000 0.06068 0.06095 1.20233 D17 1.06784 0.00223 0.00000 0.07345 0.07335 1.14118 D18 -1.16944 0.00316 0.00000 0.09140 0.09130 -1.07815 D19 -3.10422 0.00217 0.00000 0.07057 0.07078 -3.03344 D20 -2.65698 -0.00076 0.00000 0.08393 0.08437 -2.57261 D21 1.60993 -0.00084 0.00000 0.09104 0.09108 1.70100 D22 -0.51950 -0.00084 0.00000 0.10159 0.10100 -0.41850 D23 -0.89425 -0.00110 0.00000 0.05593 0.05561 -0.83863 D24 -2.91052 -0.00118 0.00000 0.06304 0.06231 -2.84821 D25 1.24324 -0.00117 0.00000 0.07359 0.07224 1.31547 D26 0.88236 -0.00071 0.00000 0.04959 0.04932 0.93168 D27 -1.13392 -0.00078 0.00000 0.05671 0.05603 -1.07789 D28 3.01984 -0.00078 0.00000 0.06726 0.06595 3.08579 D29 1.15603 0.00132 0.00000 0.02303 0.02187 1.17790 D30 -1.78859 0.00075 0.00000 -0.00864 -0.01014 -1.79873 D31 2.99490 -0.00079 0.00000 -0.02352 -0.02311 2.97179 D32 0.05028 -0.00135 0.00000 -0.05519 -0.05511 -0.00483 D33 -0.58554 -0.00166 0.00000 -0.02418 -0.02323 -0.60877 D34 2.75302 -0.00223 0.00000 -0.05585 -0.05523 2.69779 D35 -1.03337 -0.00149 0.00000 0.04824 0.04909 -0.98429 D36 3.01261 -0.00147 0.00000 0.06287 0.06492 3.07753 D37 0.90799 -0.00077 0.00000 0.04724 0.04809 0.95608 D38 3.10693 -0.00057 0.00000 0.06643 0.06608 -3.11018 D39 0.86973 -0.00055 0.00000 0.08106 0.08191 0.95164 D40 -1.23490 0.00015 0.00000 0.06543 0.06508 -1.16981 D41 1.06188 -0.00014 0.00000 0.06181 0.06240 1.12427 D42 -1.17532 -0.00012 0.00000 0.07644 0.07823 -1.09709 D43 3.00324 0.00058 0.00000 0.06081 0.06140 3.06464 D44 0.60297 0.00079 0.00000 0.10115 0.10074 0.70371 D45 2.76777 -0.00034 0.00000 0.10135 0.10156 2.86933 D46 -1.51501 0.00056 0.00000 0.12393 0.12388 -1.39113 D47 -1.16041 0.00090 0.00000 0.09371 0.09350 -1.06692 D48 1.00438 -0.00023 0.00000 0.09392 0.09432 1.09870 D49 3.00479 0.00067 0.00000 0.11649 0.11664 3.12143 D50 -2.95659 0.00014 0.00000 0.09937 0.09942 -2.85717 D51 -0.79179 -0.00100 0.00000 0.09957 0.10025 -0.69155 D52 1.20862 -0.00009 0.00000 0.12215 0.12256 1.33118 D53 0.03778 0.00163 0.00000 -0.07385 -0.07408 -0.03629 D54 1.81144 0.00034 0.00000 -0.05407 -0.05625 1.75518 D55 -1.82139 -0.00029 0.00000 -0.05814 -0.05908 -1.88046 D56 -1.74847 0.00118 0.00000 -0.04871 -0.04778 -1.79625 D57 0.02518 -0.00011 0.00000 -0.02892 -0.02996 -0.00478 D58 2.67554 -0.00074 0.00000 -0.03299 -0.03278 2.64276 D59 1.86430 0.00187 0.00000 -0.02168 -0.02128 1.84302 D60 -2.64523 0.00057 0.00000 -0.00189 -0.00346 -2.64869 D61 0.00513 -0.00005 0.00000 -0.00596 -0.00628 -0.00115 D62 1.91157 0.00056 0.00000 0.01504 0.01385 1.92542 D63 -1.23444 0.00001 0.00000 -0.00649 -0.00746 -1.24190 D64 -2.73195 0.00120 0.00000 0.04154 0.04133 -2.69062 D65 0.40523 0.00065 0.00000 0.02001 0.02002 0.42525 D66 -0.02922 0.00021 0.00000 0.01425 0.01461 -0.01461 D67 3.10796 -0.00034 0.00000 -0.00727 -0.00670 3.10126 D68 0.70172 -0.00393 0.00000 -0.11739 -0.11793 0.58380 D69 -1.23610 -0.00281 0.00000 -0.13991 -0.13938 -1.37548 D70 2.45673 -0.00235 0.00000 -0.13066 -0.13083 2.32590 D71 -1.93455 -0.00039 0.00000 -0.01147 -0.01187 -1.94642 D72 1.21165 -0.00008 0.00000 0.00030 -0.00009 1.21156 D73 0.02057 -0.00013 0.00000 -0.00412 -0.00399 0.01659 D74 -3.11642 0.00019 0.00000 0.00765 0.00780 -3.10862 D75 2.70806 -0.00038 0.00000 -0.01967 -0.01937 2.68868 D76 -0.42893 -0.00006 0.00000 -0.00790 -0.00759 -0.43652 D77 -0.35477 -0.00071 0.00000 0.15378 0.15125 -0.20352 D78 -0.05963 0.00007 0.00000 -0.12777 -0.12822 -0.18785 D79 -2.19838 -0.00165 0.00000 -0.16867 -0.16712 -2.36550 D80 2.02833 -0.00019 0.00000 -0.13893 -0.13902 1.88931 D81 2.07734 0.00102 0.00000 -0.10446 -0.10562 1.97172 D82 -0.06141 -0.00070 0.00000 -0.14537 -0.14452 -0.20593 D83 -2.11788 0.00076 0.00000 -0.11563 -0.11642 -2.23430 D84 -2.17232 0.00054 0.00000 -0.11742 -0.11811 -2.29044 D85 1.97211 -0.00119 0.00000 -0.15832 -0.15701 1.81510 D86 -0.08436 0.00028 0.00000 -0.12858 -0.12891 -0.21327 D87 0.04205 -0.00030 0.00000 -0.01680 -0.01706 0.02499 D88 -3.09605 0.00013 0.00000 0.00021 -0.00027 -3.09632 D89 -0.03889 0.00026 0.00000 0.01303 0.01313 -0.02577 D90 3.09904 0.00001 0.00000 0.00369 0.00379 3.10283 D91 -0.59761 -0.00028 0.00000 -0.09540 -0.09361 -0.69122 D92 1.59156 0.00179 0.00000 -0.07796 -0.07887 1.51270 D93 -2.60074 0.00000 0.00000 -0.11820 -0.11751 -2.71825 Item Value Threshold Converged? Maximum Force 0.021880 0.000450 NO RMS Force 0.001997 0.000300 NO Maximum Displacement 0.330724 0.001800 NO RMS Displacement 0.065744 0.001200 NO Predicted change in Energy=-4.148532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977695 0.723308 1.394662 2 6 0 -1.345349 1.393563 0.230701 3 6 0 -1.368166 -1.311326 0.205843 4 6 0 -0.964601 -0.671840 1.376853 5 1 0 -0.554241 1.279964 2.244948 6 1 0 -0.502191 -1.234860 2.201686 7 6 0 0.358566 0.747743 -0.968442 8 1 0 0.027658 1.417756 -1.765666 9 6 0 0.306685 -0.658015 -1.000911 10 1 0 -0.076628 -1.257580 -1.829520 11 1 0 -1.224276 -2.398142 0.087268 12 1 0 -1.196702 2.483269 0.160367 13 6 0 -2.339125 0.798768 -0.708422 14 1 0 -2.101811 1.091078 -1.766387 15 1 0 -3.343836 1.253360 -0.484234 16 8 0 2.095447 -0.044757 0.411433 17 6 0 1.493524 1.130096 -0.087976 18 8 0 2.000964 2.184933 0.256656 19 6 0 1.415678 -1.151166 -0.137809 20 8 0 1.843842 -2.253507 0.164281 21 6 0 -2.426944 -0.725136 -0.597837 22 1 0 -2.448816 -1.177786 -1.624456 23 1 0 -3.403085 -0.997191 -0.105417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392558 0.000000 3 C 2.388617 2.705099 0.000000 4 C 1.395323 2.392598 1.393940 0.000000 5 H 1.100984 2.167014 3.396352 2.175207 0.000000 6 H 2.170671 3.391800 2.176958 1.100529 2.515735 7 C 2.714857 2.181365 2.932629 3.044076 3.382655 8 H 3.388314 2.423060 3.644594 3.902104 4.054950 9 C 3.049009 2.907758 2.165225 2.696316 3.877184 10 H 3.889883 3.589251 2.411154 3.378227 4.823747 11 H 3.393159 3.796348 1.102694 2.170386 4.316595 12 H 2.160766 1.102044 3.798739 3.389457 2.491220 13 C 2.506422 1.491082 2.496225 2.898340 3.484216 14 H 3.375074 2.156871 3.193661 3.779032 4.303657 15 H 3.067545 2.127143 3.310150 3.582010 3.902689 16 O 3.316754 3.733698 3.693653 3.269428 3.483893 17 C 2.910432 2.868828 3.773081 3.381579 3.107787 18 O 3.507679 3.438713 4.855661 4.267384 3.361748 19 C 3.404460 3.772892 2.809543 2.861762 3.933002 20 O 4.282095 4.845253 3.347600 3.443741 4.750305 21 C 2.858035 2.518970 1.452767 2.457781 3.950806 22 H 3.859200 3.357243 2.129702 3.386255 4.960064 23 H 3.330597 3.172217 2.082417 2.872139 4.338844 6 7 8 9 10 6 H 0.000000 7 C 3.836839 0.000000 8 H 4.801770 1.092696 0.000000 9 C 3.353156 1.407090 2.229693 0.000000 10 H 4.053670 2.225347 2.678129 1.092246 0.000000 11 H 2.519007 3.676480 4.422870 2.560472 2.508397 12 H 4.298117 2.589424 2.518726 3.671022 4.382712 13 C 3.997337 2.710674 2.665066 3.034482 3.256428 14 H 4.869741 2.609224 2.154381 3.073456 3.101861 15 H 4.634690 3.768008 3.610550 4.152904 4.334658 16 O 3.371805 2.355603 3.339829 2.360184 3.348241 17 C 3.849473 1.486454 2.246366 2.332247 3.346543 18 O 4.663037 2.502768 2.927846 3.540396 4.529835 19 C 3.026295 2.326648 3.343034 1.489297 2.258360 20 O 3.269943 3.535055 4.527846 2.503222 2.941992 21 C 3.435378 3.172663 3.461342 2.764002 2.706387 22 H 4.293246 3.466902 3.590223 2.872587 2.382372 23 H 3.714081 4.235519 4.512028 3.831364 3.755749 11 12 13 14 15 11 H 0.000000 12 H 4.882036 0.000000 13 C 3.477966 2.213023 0.000000 14 H 4.047315 2.543581 1.122966 0.000000 15 H 4.260589 2.557024 1.125326 1.792450 0.000000 16 O 4.082164 4.158388 4.650918 4.863126 5.663314 17 C 4.457085 3.021601 3.896657 3.968000 4.855128 18 O 5.606731 3.212996 4.657166 4.703401 5.475731 19 C 2.928304 4.485817 4.269237 4.478019 5.343662 20 O 3.072490 5.628674 5.251210 5.521042 6.295291 21 C 2.171343 3.518839 1.530433 2.183999 2.183585 22 H 2.432851 4.261069 2.181264 2.299630 2.830484 23 H 2.597499 4.129451 2.172808 2.968670 2.282979 16 17 18 19 20 16 O 0.000000 17 C 1.411382 0.000000 18 O 2.237052 1.220224 0.000000 19 C 1.409927 2.283133 3.409944 0.000000 20 O 2.236732 3.411030 4.442181 1.220549 0.000000 21 C 4.683328 4.367141 5.367031 3.893440 4.599604 22 H 5.106753 4.819661 5.886170 4.140669 4.773224 23 H 5.604295 5.338767 6.281779 4.821331 5.401973 21 22 23 21 C 0.000000 22 H 1.122193 0.000000 23 H 1.126651 1.802976 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853179 -0.725961 1.429112 2 6 0 1.300205 -1.385465 0.286991 3 6 0 1.328501 1.319484 0.290816 4 6 0 0.843321 0.669319 1.424375 5 1 0 0.370652 -1.290093 2.242185 6 1 0 0.325280 1.225140 2.220530 7 6 0 -0.314985 -0.724265 -1.021570 8 1 0 0.069796 -1.387069 -1.800426 9 6 0 -0.258991 0.681633 -1.036291 10 1 0 0.182042 1.288542 -1.830113 11 1 0 1.194761 2.407717 0.173360 12 1 0 1.155296 -2.474109 0.195574 13 6 0 2.357916 -0.783516 -0.574536 14 1 0 2.194584 -1.064870 -1.649346 15 1 0 3.343897 -1.242406 -0.285367 16 8 0 -2.142792 0.058220 0.241644 17 6 0 -1.509144 -1.112907 -0.226278 18 8 0 -2.040873 -2.170027 0.071560 19 6 0 -1.424805 1.168567 -0.247761 20 8 0 -1.871453 2.268769 0.034728 21 6 0 2.439947 0.739035 -0.442872 22 1 0 2.534028 1.201749 -1.460890 23 1 0 3.379734 1.004166 0.119130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2605295 0.8575668 0.6503355 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7446641003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.011342 -0.002564 0.012439 Ang= -1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.495514929834E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9989 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 -0.000182984 0.005074445 -0.001275161 2 6 -0.000606271 0.000366404 0.000322250 3 6 0.019382155 -0.014559962 0.018257386 4 6 0.001636338 -0.003354318 0.001739852 5 1 0.000192226 -0.000748087 0.000154071 6 1 -0.000040437 -0.000207090 -0.000196876 7 6 -0.000804883 -0.000123719 -0.001823714 8 1 -0.000608335 0.000865241 0.000666482 9 6 0.001776216 0.001706933 -0.001132750 10 1 -0.000798441 -0.001229514 0.000730116 11 1 0.002468124 -0.001289238 0.001337261 12 1 0.000220820 -0.000013025 -0.000950584 13 6 -0.000997609 -0.001745176 0.000193621 14 1 0.000239420 -0.000021856 0.000305898 15 1 -0.000175424 -0.001306898 0.001018011 16 8 -0.000007722 0.000108930 -0.000557919 17 6 0.000952311 -0.002488854 0.000779886 18 8 -0.000305626 -0.000128303 0.000563143 19 6 0.000398489 0.000695157 0.000080927 20 8 -0.000031852 0.000202025 0.000360757 21 6 -0.020346869 0.017656559 -0.018737332 22 1 -0.000145480 0.000390754 -0.001046764 23 1 -0.002214168 0.000149594 -0.000788561 ------------------------------------------------------------------- Cartesian Forces: Max 0.020346869 RMS 0.005507158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026872572 RMS 0.002422757 Search for a saddle point. Step number 7 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06346 -0.00403 0.00234 0.00792 0.00879 Eigenvalues --- 0.00981 0.01123 0.01189 0.01218 0.01579 Eigenvalues --- 0.01681 0.01990 0.02177 0.02351 0.02535 Eigenvalues --- 0.03034 0.03378 0.03691 0.03841 0.03926 Eigenvalues --- 0.04019 0.04131 0.04480 0.04592 0.04738 Eigenvalues --- 0.04876 0.05167 0.05575 0.05912 0.08593 Eigenvalues --- 0.08834 0.09441 0.09663 0.10429 0.11561 Eigenvalues --- 0.12489 0.14571 0.15850 0.16219 0.24578 Eigenvalues --- 0.26711 0.31817 0.32149 0.35566 0.36209 Eigenvalues --- 0.36825 0.37204 0.39605 0.39913 0.40575 Eigenvalues --- 0.41632 0.42697 0.43470 0.44016 0.44906 Eigenvalues --- 0.50011 0.50488 0.52864 0.58991 0.69855 Eigenvalues --- 0.79286 1.19594 1.20878 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D60 D6 1 0.57278 0.53722 0.13047 -0.12999 -0.12692 D58 D33 D3 R1 D44 1 0.12512 0.12510 -0.12400 -0.12255 -0.12254 RFO step: Lambda0=4.560943249D-05 Lambda=-5.54967931D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07561293 RMS(Int)= 0.00301328 Iteration 2 RMS(Cart)= 0.00368119 RMS(Int)= 0.00109520 Iteration 3 RMS(Cart)= 0.00000740 RMS(Int)= 0.00109519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63155 0.00170 0.00000 0.00046 0.00098 2.63254 R2 2.63678 0.00490 0.00000 0.00876 0.01047 2.64725 R3 2.08056 -0.00019 0.00000 -0.00053 -0.00053 2.08003 R4 4.12218 0.00076 0.00000 -0.02976 -0.02989 4.09230 R5 2.08256 0.00008 0.00000 0.00133 0.00133 2.08389 R6 2.81774 0.00211 0.00000 0.00207 0.00194 2.81968 R7 2.63417 -0.00004 0.00000 0.00335 0.00445 2.63861 R8 4.09168 -0.00087 0.00000 -0.03236 -0.03371 4.05797 R9 2.08379 0.00145 0.00000 -0.00157 -0.00157 2.08222 R10 2.74533 0.02687 0.00000 0.15141 0.15064 2.89598 R11 2.07970 -0.00006 0.00000 -0.00078 -0.00078 2.07892 R12 2.06490 0.00023 0.00000 0.00184 0.00184 2.06674 R13 2.65901 0.00015 0.00000 0.00103 0.00001 2.65902 R14 2.80899 0.00104 0.00000 0.00557 0.00559 2.81458 R15 2.06405 0.00159 0.00000 -0.00385 -0.00370 2.06035 R16 2.81436 0.00023 0.00000 -0.00104 -0.00097 2.81339 R17 4.50203 0.00317 0.00000 0.05200 0.05283 4.55486 R18 2.12210 -0.00024 0.00000 0.00128 0.00128 2.12338 R19 2.12656 -0.00017 0.00000 0.00058 0.00058 2.12713 R20 2.89210 -0.00411 0.00000 -0.02443 -0.02495 2.86715 R21 2.66712 -0.00106 0.00000 -0.00536 -0.00549 2.66163 R22 2.66438 -0.00124 0.00000 -0.00311 -0.00321 2.66116 R23 2.30589 -0.00008 0.00000 0.00006 0.00006 2.30595 R24 2.30650 -0.00010 0.00000 0.00055 0.00055 2.30705 R25 2.12064 0.00017 0.00000 -0.00152 -0.00138 2.11926 R26 2.12906 0.00154 0.00000 0.00107 0.00107 2.13013 A1 2.06356 0.00210 0.00000 0.00867 0.00754 2.07110 A2 2.09869 -0.00016 0.00000 0.00975 0.01038 2.10907 A3 2.10806 -0.00198 0.00000 -0.01758 -0.01720 2.09085 A4 1.68178 -0.00060 0.00000 -0.03216 -0.03200 1.64978 A5 2.08709 -0.00039 0.00000 0.00793 0.00851 2.09560 A6 2.10645 0.00212 0.00000 0.01161 0.01143 2.11787 A7 1.72369 0.00018 0.00000 0.00120 0.00214 1.72583 A8 1.62710 -0.00011 0.00000 0.02420 0.02278 1.64988 A9 2.03101 -0.00151 0.00000 -0.01668 -0.01690 2.01410 A10 1.67683 0.00164 0.00000 0.02151 0.02118 1.69801 A11 2.09984 -0.00037 0.00000 0.00380 0.00404 2.10389 A12 2.08360 -0.00076 0.00000 -0.03265 -0.03247 2.05113 A13 1.70774 0.00053 0.00000 -0.01899 -0.01726 1.69048 A14 1.70487 -0.00389 0.00000 -0.01598 -0.01819 1.68668 A15 2.01895 0.00181 0.00000 0.03400 0.03403 2.05298 A16 2.05636 -0.00201 0.00000 0.00055 0.00013 2.05650 A17 2.10122 0.00135 0.00000 0.00252 0.00261 2.10383 A18 2.11364 0.00060 0.00000 -0.00386 -0.00369 2.10995 A19 1.55378 -0.00126 0.00000 -0.03168 -0.03048 1.52330 A20 1.85424 0.00025 0.00000 -0.00822 -0.01236 1.84189 A21 1.76669 0.00079 0.00000 0.06881 0.07153 1.83822 A22 2.19517 0.00118 0.00000 0.01019 0.01049 2.20567 A23 2.10094 0.00057 0.00000 -0.01425 -0.01445 2.08649 A24 1.87423 -0.00149 0.00000 -0.00695 -0.00699 1.86725 A25 1.89347 0.00116 0.00000 0.01705 0.01372 1.90719 A26 1.55652 0.00044 0.00000 0.01446 0.01512 1.57164 A27 1.72449 -0.00206 0.00000 -0.05283 -0.05094 1.67355 A28 2.18812 -0.00100 0.00000 -0.00722 -0.00684 2.18128 A29 1.86501 0.00041 0.00000 0.00228 0.00236 1.86737 A30 2.11672 0.00077 0.00000 0.01386 0.01373 2.13045 A31 1.83978 0.00189 0.00000 0.06787 0.06363 1.90341 A32 1.92697 -0.00173 0.00000 -0.01767 -0.01818 1.90879 A33 1.88434 0.00074 0.00000 0.00612 0.00719 1.89152 A34 1.97136 0.00191 0.00000 0.01658 0.01584 1.98720 A35 1.84545 0.00075 0.00000 0.00964 0.00954 1.85499 A36 1.91707 0.00009 0.00000 0.00041 0.00125 1.91831 A37 1.91412 -0.00184 0.00000 -0.01558 -0.01595 1.89817 A38 1.88574 -0.00032 0.00000 -0.00207 -0.00234 1.88340 A39 1.89769 0.00109 0.00000 0.00536 0.00529 1.90298 A40 2.35629 -0.00034 0.00000 -0.00430 -0.00429 2.35200 A41 2.02896 -0.00073 0.00000 -0.00090 -0.00086 2.02809 A42 1.90173 0.00032 0.00000 0.00183 0.00177 1.90350 A43 2.35141 0.00015 0.00000 -0.00087 -0.00089 2.35052 A44 2.02994 -0.00047 0.00000 -0.00075 -0.00078 2.02917 A45 1.98224 -0.00244 0.00000 -0.02636 -0.02753 1.95471 A46 1.93643 -0.00123 0.00000 0.00266 0.00256 1.93899 A47 1.86734 0.00168 0.00000 -0.00389 -0.00349 1.86385 A48 1.91416 0.00261 0.00000 0.03140 0.03196 1.94612 A49 1.89836 -0.00027 0.00000 -0.00269 -0.00309 1.89528 A50 1.86038 -0.00025 0.00000 -0.00087 -0.00046 1.85992 A51 1.64371 0.00026 0.00000 -0.05969 -0.06357 1.58013 D1 -1.14362 0.00080 0.00000 -0.01534 -0.01320 -1.15682 D2 -2.95624 0.00105 0.00000 0.00091 0.00187 -2.95437 D3 0.55955 0.00071 0.00000 -0.00433 -0.00410 0.55545 D4 1.82754 0.00036 0.00000 -0.01157 -0.01013 1.81741 D5 0.01492 0.00061 0.00000 0.00469 0.00494 0.01986 D6 -2.75247 0.00027 0.00000 -0.00056 -0.00103 -2.75351 D7 -0.03968 0.00060 0.00000 -0.00231 -0.00199 -0.04167 D8 2.93817 0.00025 0.00000 -0.00806 -0.00867 2.92950 D9 -3.00989 0.00085 0.00000 -0.00890 -0.00780 -3.01769 D10 -0.03204 0.00051 0.00000 -0.01465 -0.01447 -0.04652 D11 -3.02359 0.00088 0.00000 0.11705 0.11633 -2.90726 D12 1.04027 0.00003 0.00000 0.11906 0.11756 1.15783 D13 -0.91502 0.00126 0.00000 0.10224 0.10086 -0.81417 D14 -0.90623 0.00037 0.00000 0.11756 0.11789 -0.78834 D15 -3.12556 -0.00048 0.00000 0.11957 0.11912 -3.00644 D16 1.20233 0.00075 0.00000 0.10275 0.10242 1.30475 D17 1.14118 -0.00117 0.00000 0.10559 0.10567 1.24685 D18 -1.07815 -0.00202 0.00000 0.10759 0.10690 -0.97125 D19 -3.03344 -0.00079 0.00000 0.09077 0.09019 -2.94325 D20 -2.57261 0.00056 0.00000 0.06136 0.06225 -2.51035 D21 1.70100 0.00017 0.00000 0.05584 0.05662 1.75763 D22 -0.41850 0.00076 0.00000 0.06062 0.06151 -0.35699 D23 -0.83863 0.00012 0.00000 0.04022 0.04050 -0.79813 D24 -2.84821 -0.00027 0.00000 0.03469 0.03487 -2.81334 D25 1.31547 0.00032 0.00000 0.03948 0.03975 1.35523 D26 0.93168 0.00003 0.00000 0.05145 0.05164 0.98332 D27 -1.07789 -0.00036 0.00000 0.04592 0.04601 -1.03189 D28 3.08579 0.00023 0.00000 0.05071 0.05089 3.13668 D29 1.17790 -0.00173 0.00000 -0.02953 -0.03227 1.14563 D30 -1.79873 -0.00145 0.00000 -0.02437 -0.02619 -1.82492 D31 2.97179 -0.00016 0.00000 -0.03767 -0.03844 2.93335 D32 -0.00483 0.00011 0.00000 -0.03251 -0.03236 -0.03719 D33 -0.60877 0.00202 0.00000 -0.01614 -0.01580 -0.62457 D34 2.69779 0.00230 0.00000 -0.01098 -0.00972 2.68807 D35 -0.98429 0.00112 0.00000 0.13251 0.13314 -0.85115 D36 3.07753 0.00175 0.00000 0.13036 0.13068 -3.07497 D37 0.95608 0.00105 0.00000 0.11793 0.11825 1.07433 D38 -3.11018 0.00102 0.00000 0.12769 0.12797 -2.98221 D39 0.95164 0.00165 0.00000 0.12554 0.12551 1.07715 D40 -1.16981 0.00095 0.00000 0.11311 0.11309 -1.05673 D41 1.12427 -0.00009 0.00000 0.10038 0.10045 1.22472 D42 -1.09709 0.00054 0.00000 0.09822 0.09799 -0.99910 D43 3.06464 -0.00016 0.00000 0.08580 0.08556 -3.13298 D44 0.70371 -0.00135 0.00000 0.06466 0.06389 0.76760 D45 2.86933 -0.00071 0.00000 0.08848 0.08730 2.95663 D46 -1.39113 -0.00068 0.00000 0.08661 0.08608 -1.30505 D47 -1.06692 -0.00074 0.00000 0.05722 0.05759 -1.00933 D48 1.09870 -0.00010 0.00000 0.08104 0.08100 1.17970 D49 3.12143 -0.00008 0.00000 0.07918 0.07978 -3.08198 D50 -2.85717 0.00024 0.00000 0.07881 0.07916 -2.77801 D51 -0.69155 0.00088 0.00000 0.10263 0.10257 -0.58898 D52 1.33118 0.00091 0.00000 0.10076 0.10135 1.43253 D53 -0.03629 -0.00204 0.00000 -0.14222 -0.14288 -0.17917 D54 1.75518 -0.00102 0.00000 -0.11299 -0.11528 1.63990 D55 -1.88046 -0.00036 0.00000 -0.09043 -0.09181 -1.97228 D56 -1.79625 -0.00110 0.00000 -0.09875 -0.09773 -1.89398 D57 -0.00478 -0.00008 0.00000 -0.06952 -0.07013 -0.07491 D58 2.64276 0.00058 0.00000 -0.04695 -0.04666 2.59610 D59 1.84302 -0.00165 0.00000 -0.07119 -0.07059 1.77243 D60 -2.64869 -0.00063 0.00000 -0.04196 -0.04299 -2.69168 D61 -0.00115 0.00003 0.00000 -0.01939 -0.01952 -0.02067 D62 1.92542 0.00015 0.00000 0.04313 0.04086 1.96628 D63 -1.24190 0.00056 0.00000 0.05142 0.04948 -1.19242 D64 -2.69062 -0.00073 0.00000 0.04371 0.04340 -2.64722 D65 0.42525 -0.00031 0.00000 0.05200 0.05201 0.47726 D66 -0.01461 0.00004 0.00000 0.02610 0.02677 0.01216 D67 3.10126 0.00046 0.00000 0.03440 0.03539 3.13664 D68 0.58380 0.00487 0.00000 -0.05950 -0.06342 0.52038 D69 -1.37548 0.00335 0.00000 -0.08995 -0.09021 -1.46568 D70 2.32590 0.00280 0.00000 -0.11136 -0.11286 2.21305 D71 -1.94642 -0.00066 0.00000 0.00808 0.01028 -1.93614 D72 1.21156 -0.00055 0.00000 -0.00902 -0.00745 1.20411 D73 0.01659 -0.00009 0.00000 0.00654 0.00623 0.02282 D74 -3.10862 0.00003 0.00000 -0.01056 -0.01149 -3.12011 D75 2.68868 -0.00006 0.00000 0.02092 0.02192 2.71060 D76 -0.43652 0.00005 0.00000 0.00383 0.00419 -0.43233 D77 -0.20352 -0.00006 0.00000 0.16323 0.16298 -0.04054 D78 -0.18785 0.00081 0.00000 -0.08361 -0.08306 -0.27091 D79 -2.36550 0.00220 0.00000 -0.09213 -0.09051 -2.45601 D80 1.88931 0.00120 0.00000 -0.10699 -0.10626 1.78305 D81 1.97172 -0.00001 0.00000 -0.09441 -0.09446 1.87726 D82 -0.20593 0.00139 0.00000 -0.10292 -0.10191 -0.30784 D83 -2.23430 0.00039 0.00000 -0.11778 -0.11766 -2.35196 D84 -2.29044 -0.00011 0.00000 -0.09148 -0.09139 -2.38182 D85 1.81510 0.00129 0.00000 -0.09999 -0.09884 1.71626 D86 -0.21327 0.00029 0.00000 -0.11485 -0.11459 -0.32786 D87 0.02499 -0.00009 0.00000 -0.02187 -0.02280 0.00219 D88 -3.09632 -0.00042 0.00000 -0.02833 -0.02954 -3.12586 D89 -0.02577 0.00012 0.00000 0.00989 0.01065 -0.01512 D90 3.10283 0.00003 0.00000 0.02343 0.02470 3.12754 D91 -0.69122 0.00112 0.00000 -0.08587 -0.08368 -0.77490 D92 1.51270 -0.00101 0.00000 -0.09488 -0.09377 1.41893 D93 -2.71825 -0.00010 0.00000 -0.08213 -0.08058 -2.79883 Item Value Threshold Converged? Maximum Force 0.026873 0.000450 NO RMS Force 0.002423 0.000300 NO Maximum Displacement 0.306326 0.001800 NO RMS Displacement 0.075416 0.001200 NO Predicted change in Energy=-4.443945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998768 0.769806 1.372589 2 6 0 -1.385156 1.400710 0.192194 3 6 0 -1.301357 -1.319033 0.239672 4 6 0 -0.928608 -0.629121 1.394971 5 1 0 -0.603627 1.350906 2.219781 6 1 0 -0.442477 -1.151137 2.232486 7 6 0 0.375019 0.790393 -0.911845 8 1 0 0.088322 1.522688 -1.671886 9 6 0 0.282606 -0.609129 -1.024591 10 1 0 -0.153433 -1.140565 -1.870864 11 1 0 -1.082367 -2.393735 0.134026 12 1 0 -1.279911 2.493640 0.089820 13 6 0 -2.345311 0.758915 -0.752580 14 1 0 -2.050560 1.005912 -1.808369 15 1 0 -3.360685 1.217754 -0.592816 16 8 0 2.111932 -0.136970 0.389505 17 6 0 1.524870 1.079291 -0.010331 18 8 0 2.046014 2.095814 0.418756 19 6 0 1.392599 -1.184954 -0.216622 20 8 0 1.786333 -2.316576 0.017590 21 6 0 -2.457807 -0.744927 -0.585878 22 1 0 -2.542612 -1.263186 -1.576785 23 1 0 -3.406119 -0.973966 -0.021202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393078 0.000000 3 C 2.395477 2.721447 0.000000 4 C 1.400865 2.403190 1.396294 0.000000 5 H 1.100703 2.173563 3.396503 2.169431 0.000000 6 H 2.176902 3.400493 2.176504 1.100115 2.507259 7 C 2.665774 2.165550 2.930171 3.005972 3.328514 8 H 3.319250 2.379246 3.696030 3.882015 3.956435 9 C 3.047926 2.881223 2.147385 2.705868 3.892698 10 H 3.857991 3.497346 2.409137 3.395313 4.810767 11 H 3.398385 3.806951 1.101863 2.174278 4.312993 12 H 2.167059 1.102749 3.815677 3.402716 2.509968 13 C 2.515877 1.492111 2.528295 2.923298 3.495547 14 H 3.358646 2.144966 3.187655 3.767426 4.294022 15 H 3.105177 2.133642 3.371818 3.643796 3.940787 16 O 3.386023 3.825312 3.615281 3.240070 3.596935 17 C 2.894304 2.934719 3.715106 3.303498 3.094781 18 O 3.455256 3.508195 4.785200 4.150499 3.289252 19 C 3.473516 3.816897 2.735612 2.879962 4.043706 20 O 4.372479 4.889483 3.252421 3.480746 4.900203 21 C 2.873814 2.521851 1.532484 2.505120 3.962603 22 H 3.900682 3.400784 2.200761 3.440695 5.000705 23 H 3.283098 3.125526 2.148756 2.874462 4.275629 6 7 8 9 10 6 H 0.000000 7 C 3.784792 0.000000 8 H 4.761849 1.093670 0.000000 9 C 3.380542 1.407093 2.236376 0.000000 10 H 4.113531 2.219814 2.681595 1.090290 0.000000 11 H 2.521318 3.654653 4.468803 2.527917 2.540264 12 H 4.310071 2.577436 2.432780 3.648362 4.280266 13 C 4.022399 2.725170 2.711280 2.975144 3.108522 14 H 4.854616 2.594925 2.204655 2.943863 2.865373 15 H 4.702118 3.773579 3.626710 4.098475 4.181093 16 O 3.309096 2.360165 3.331485 2.359880 3.353856 17 C 3.724981 1.489412 2.240767 2.328670 3.347543 18 O 4.474918 2.503368 2.920927 3.536888 4.533661 19 C 3.060519 2.328260 3.339199 1.488782 2.264663 20 O 3.351359 3.536794 4.525209 2.502541 2.951602 21 C 3.488515 3.238574 3.578305 2.778628 2.667931 22 H 4.351283 3.629311 3.833008 2.952044 2.410331 23 H 3.727422 4.266522 4.600996 3.840129 3.745527 11 12 13 14 15 11 H 0.000000 12 H 4.891566 0.000000 13 C 3.510029 2.203176 0.000000 14 H 4.033348 2.531867 1.123643 0.000000 15 H 4.331499 2.534462 1.125630 1.799686 0.000000 16 O 3.919414 4.302850 4.687641 4.843879 5.722741 17 C 4.345162 3.142803 3.953716 4.002752 4.922104 18 O 5.479407 3.365745 4.737411 4.788517 5.570158 19 C 2.776610 4.557221 4.247098 4.380513 5.339310 20 O 2.872099 5.704845 5.207907 5.393960 6.273427 21 C 2.264656 3.511741 1.517230 2.173884 2.160406 22 H 2.517405 4.299504 2.192518 2.333357 2.791506 23 H 2.727575 4.069076 2.159423 2.991893 2.265490 16 17 18 19 20 16 O 0.000000 17 C 1.408475 0.000000 18 O 2.233948 1.220257 0.000000 19 C 1.408226 2.277467 3.405010 0.000000 20 O 2.234954 3.406033 4.438193 1.220841 0.000000 21 C 4.712059 4.418228 5.418811 3.893019 4.565850 22 H 5.176817 4.948271 6.026654 4.164378 4.731958 23 H 5.596260 5.341408 6.272390 4.807328 5.363364 21 22 23 21 C 0.000000 22 H 1.121464 0.000000 23 H 1.127215 1.802535 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884880 -0.853411 1.365043 2 6 0 1.373722 -1.390496 0.176246 3 6 0 1.227091 1.316878 0.410556 4 6 0 0.782642 0.538860 1.481439 5 1 0 0.439188 -1.500900 2.135540 6 1 0 0.222858 0.990642 2.313779 7 6 0 -0.310213 -0.730405 -1.014657 8 1 0 0.049464 -1.400767 -1.800380 9 6 0 -0.240113 0.674931 -1.019995 10 1 0 0.247365 1.273495 -1.789943 11 1 0 0.993330 2.392696 0.365020 12 1 0 1.300504 -2.474673 -0.011514 13 6 0 2.388754 -0.666166 -0.643175 14 1 0 2.180715 -0.840585 -1.733529 15 1 0 3.398809 -1.118758 -0.438254 16 8 0 -2.161027 0.071476 0.210843 17 6 0 -1.518769 -1.102774 -0.227841 18 8 0 -2.048714 -2.156158 0.086111 19 6 0 -1.420726 1.172332 -0.261565 20 8 0 -1.855804 2.277368 0.021376 21 6 0 2.455317 0.823227 -0.361635 22 1 0 2.603964 1.413424 -1.303576 23 1 0 3.352648 1.026090 0.289715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2629494 0.8541027 0.6484491 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4555873389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 -0.019843 0.003083 -0.005282 Ang= -2.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.486473177589E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9990 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 -0.001084987 -0.004575138 0.001163897 2 6 0.001465403 -0.001122165 0.000500190 3 6 -0.018774900 0.011144647 -0.012782911 4 6 -0.002522217 0.003214859 -0.004210413 5 1 0.000133624 0.000539862 -0.000457125 6 1 -0.000054323 0.000263304 0.000090836 7 6 -0.001497623 0.004079195 -0.001719055 8 1 -0.000226097 -0.000243019 -0.000260409 9 6 0.000152605 -0.001613700 0.001386172 10 1 -0.000035763 -0.002343424 -0.000760272 11 1 -0.002664874 0.001218604 -0.000405586 12 1 0.000358050 -0.000128827 0.000637116 13 6 0.000483993 0.000686358 -0.001413418 14 1 -0.000563867 0.000110900 -0.000346558 15 1 0.000341142 0.000555389 0.000711517 16 8 0.000283905 0.000018433 0.000141606 17 6 -0.000265585 0.000708173 0.000640317 18 8 0.000155903 0.000295270 0.000184787 19 6 -0.000231755 -0.001330302 -0.000907819 20 8 0.000217505 -0.000148682 -0.000061336 21 6 0.019385147 -0.011725355 0.016574521 22 1 0.003127927 0.001745170 0.001710609 23 1 0.001816785 -0.001349551 -0.000416666 ------------------------------------------------------------------- Cartesian Forces: Max 0.019385147 RMS 0.004756768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024247169 RMS 0.002228140 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06343 -0.00253 0.00208 0.00802 0.00880 Eigenvalues --- 0.00981 0.01124 0.01187 0.01217 0.01574 Eigenvalues --- 0.01719 0.01998 0.02178 0.02348 0.02529 Eigenvalues --- 0.03031 0.03371 0.03688 0.03836 0.03932 Eigenvalues --- 0.04014 0.04125 0.04476 0.04593 0.04730 Eigenvalues --- 0.04877 0.05167 0.05571 0.05909 0.08594 Eigenvalues --- 0.08836 0.09462 0.09675 0.10401 0.11485 Eigenvalues --- 0.12427 0.14556 0.15862 0.16158 0.26183 Eigenvalues --- 0.27116 0.31816 0.32135 0.35315 0.36188 Eigenvalues --- 0.36866 0.37149 0.39572 0.39924 0.40563 Eigenvalues --- 0.41640 0.42636 0.43449 0.44027 0.44906 Eigenvalues --- 0.49950 0.50473 0.52884 0.59112 0.69907 Eigenvalues --- 0.79216 1.19599 1.20878 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D6 D58 1 0.57149 0.53887 0.12908 -0.12810 0.12768 D60 D3 D33 R7 D44 1 -0.12726 -0.12526 0.12408 -0.12300 -0.12286 RFO step: Lambda0=5.878025468D-06 Lambda=-3.30080478D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06796705 RMS(Int)= 0.00293899 Iteration 2 RMS(Cart)= 0.00359720 RMS(Int)= 0.00099000 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00098998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 -0.00257 0.00000 -0.00121 -0.00047 2.63207 R2 2.64725 -0.00509 0.00000 -0.00767 -0.00625 2.64100 R3 2.08003 -0.00002 0.00000 0.00012 0.00012 2.08015 R4 4.09230 -0.00117 0.00000 0.00614 0.00570 4.09800 R5 2.08389 -0.00015 0.00000 -0.00050 -0.00050 2.08340 R6 2.81968 -0.00223 0.00000 -0.00145 -0.00154 2.81815 R7 2.63861 -0.00240 0.00000 -0.00412 -0.00354 2.63508 R8 4.05797 0.00213 0.00000 0.01392 0.01281 4.07078 R9 2.08222 -0.00168 0.00000 0.00045 0.00045 2.08267 R10 2.89598 -0.02425 0.00000 -0.05419 -0.05535 2.84063 R11 2.07892 -0.00008 0.00000 0.00055 0.00055 2.07947 R12 2.06674 0.00008 0.00000 -0.00116 -0.00116 2.06558 R13 2.65902 0.00253 0.00000 0.00458 0.00343 2.66245 R14 2.81458 0.00037 0.00000 -0.00093 -0.00103 2.81355 R15 2.06035 -0.00054 0.00000 0.00439 0.00396 2.06431 R16 2.81339 -0.00007 0.00000 0.00094 0.00103 2.81442 R17 4.55486 -0.00405 0.00000 -0.11571 -0.11447 4.44039 R18 2.12338 0.00020 0.00000 -0.00094 -0.00094 2.12243 R19 2.12713 0.00002 0.00000 0.00005 0.00005 2.12718 R20 2.86715 0.00224 0.00000 0.00810 0.00785 2.87500 R21 2.66163 0.00090 0.00000 0.00132 0.00127 2.66290 R22 2.66116 0.00104 0.00000 0.00060 0.00066 2.66182 R23 2.30595 0.00038 0.00000 0.00031 0.00031 2.30626 R24 2.30705 0.00020 0.00000 -0.00030 -0.00030 2.30676 R25 2.11926 -0.00152 0.00000 -0.00119 -0.00041 2.11885 R26 2.13013 -0.00146 0.00000 -0.00122 -0.00122 2.12891 A1 2.07110 -0.00163 0.00000 -0.00247 -0.00328 2.06782 A2 2.10907 0.00002 0.00000 -0.00397 -0.00356 2.10551 A3 2.09085 0.00164 0.00000 0.00592 0.00626 2.09711 A4 1.64978 0.00136 0.00000 0.02131 0.02208 1.67186 A5 2.09560 0.00032 0.00000 -0.00352 -0.00319 2.09241 A6 2.11787 -0.00227 0.00000 -0.01069 -0.01123 2.10664 A7 1.72583 -0.00057 0.00000 -0.00517 -0.00471 1.72112 A8 1.64988 -0.00029 0.00000 -0.00160 -0.00337 1.64651 A9 2.01410 0.00172 0.00000 0.00866 0.00896 2.02307 A10 1.69801 -0.00063 0.00000 -0.01004 -0.00954 1.68847 A11 2.10389 0.00038 0.00000 -0.00443 -0.00403 2.09986 A12 2.05113 -0.00008 0.00000 0.02095 0.02091 2.07204 A13 1.69048 -0.00059 0.00000 0.01142 0.01256 1.70303 A14 1.68668 0.00275 0.00000 -0.00034 -0.00270 1.68398 A15 2.05298 -0.00090 0.00000 -0.01697 -0.01698 2.03600 A16 2.05650 0.00234 0.00000 0.00426 0.00333 2.05983 A17 2.10383 -0.00147 0.00000 -0.00306 -0.00264 2.10119 A18 2.10995 -0.00081 0.00000 -0.00116 -0.00070 2.10925 A19 1.52330 0.00077 0.00000 0.01561 0.01629 1.53958 A20 1.84189 -0.00011 0.00000 0.02227 0.01926 1.86114 A21 1.83822 -0.00069 0.00000 -0.05983 -0.05790 1.78032 A22 2.20567 -0.00018 0.00000 -0.00224 -0.00229 2.20338 A23 2.08649 0.00013 0.00000 0.01081 0.01053 2.09702 A24 1.86725 0.00002 0.00000 0.00025 0.00066 1.86791 A25 1.90719 -0.00184 0.00000 -0.01213 -0.01368 1.89350 A26 1.57164 -0.00032 0.00000 -0.01335 -0.01346 1.55818 A27 1.67355 0.00213 0.00000 0.03955 0.04093 1.71448 A28 2.18128 0.00148 0.00000 0.01323 0.01287 2.19415 A29 1.86737 0.00005 0.00000 -0.00051 -0.00063 1.86673 A30 2.13045 -0.00156 0.00000 -0.01896 -0.01812 2.11233 A31 1.90341 -0.00322 0.00000 -0.04169 -0.04736 1.85605 A32 1.90879 0.00167 0.00000 0.00773 0.00767 1.91647 A33 1.89152 -0.00077 0.00000 -0.00907 -0.00761 1.88391 A34 1.98720 -0.00208 0.00000 -0.00110 -0.00339 1.98381 A35 1.85499 -0.00034 0.00000 -0.00016 -0.00049 1.85449 A36 1.91831 0.00012 0.00000 -0.00336 -0.00210 1.91622 A37 1.89817 0.00149 0.00000 0.00592 0.00600 1.90417 A38 1.88340 0.00079 0.00000 0.00121 0.00106 1.88445 A39 1.90298 -0.00050 0.00000 -0.00027 -0.00052 1.90246 A40 2.35200 0.00029 0.00000 0.00055 0.00067 2.35267 A41 2.02809 0.00021 0.00000 -0.00027 -0.00014 2.02796 A42 1.90350 -0.00037 0.00000 -0.00045 -0.00045 1.90306 A43 2.35052 0.00026 0.00000 0.00073 0.00071 2.35123 A44 2.02917 0.00010 0.00000 -0.00027 -0.00028 2.02888 A45 1.95471 0.00302 0.00000 0.02053 0.01868 1.97339 A46 1.93899 0.00047 0.00000 -0.00527 -0.00621 1.93278 A47 1.86385 -0.00178 0.00000 0.00172 0.00256 1.86641 A48 1.94612 -0.00226 0.00000 -0.02254 -0.02060 1.92552 A49 1.89528 0.00026 0.00000 0.00543 0.00513 1.90041 A50 1.85992 0.00016 0.00000 0.00055 0.00072 1.86063 A51 1.58013 0.00139 0.00000 0.07902 0.07583 1.65596 D1 -1.15682 -0.00080 0.00000 0.00555 0.00704 -1.14978 D2 -2.95437 -0.00103 0.00000 -0.00067 -0.00024 -2.95460 D3 0.55545 -0.00067 0.00000 0.01522 0.01476 0.57021 D4 1.81741 -0.00047 0.00000 0.00263 0.00376 1.82117 D5 0.01986 -0.00070 0.00000 -0.00358 -0.00352 0.01634 D6 -2.75351 -0.00034 0.00000 0.01231 0.01148 -2.74203 D7 -0.04167 -0.00044 0.00000 0.01726 0.01725 -0.02443 D8 2.92950 -0.00011 0.00000 0.01740 0.01708 2.94658 D9 -3.01769 -0.00061 0.00000 0.02111 0.02147 -2.99622 D10 -0.04652 -0.00028 0.00000 0.02124 0.02130 -0.02521 D11 -2.90726 -0.00084 0.00000 -0.08655 -0.08699 -2.99425 D12 1.15783 -0.00088 0.00000 -0.09243 -0.09326 1.06457 D13 -0.81417 -0.00056 0.00000 -0.07694 -0.07745 -0.89162 D14 -0.78834 -0.00030 0.00000 -0.08622 -0.08602 -0.87436 D15 -3.00644 -0.00034 0.00000 -0.09209 -0.09229 -3.09873 D16 1.30475 -0.00002 0.00000 -0.07660 -0.07648 1.22827 D17 1.24685 0.00131 0.00000 -0.07854 -0.07832 1.16853 D18 -0.97125 0.00127 0.00000 -0.08442 -0.08459 -1.05584 D19 -2.94325 0.00159 0.00000 -0.06893 -0.06878 -3.01203 D20 -2.51035 -0.00084 0.00000 -0.09396 -0.09302 -2.60337 D21 1.75763 -0.00091 0.00000 -0.09293 -0.09233 1.66529 D22 -0.35699 -0.00090 0.00000 -0.09325 -0.09234 -0.44933 D23 -0.79813 0.00020 0.00000 -0.07154 -0.07099 -0.86912 D24 -2.81334 0.00013 0.00000 -0.07052 -0.07030 -2.88365 D25 1.35523 0.00014 0.00000 -0.07083 -0.07031 1.28492 D26 0.98332 -0.00027 0.00000 -0.07657 -0.07638 0.90695 D27 -1.03189 -0.00034 0.00000 -0.07554 -0.07569 -1.10758 D28 3.13668 -0.00033 0.00000 -0.07586 -0.07570 3.06099 D29 1.14563 0.00131 0.00000 0.01363 0.01178 1.15741 D30 -1.82492 0.00105 0.00000 0.01369 0.01214 -1.81277 D31 2.93335 0.00030 0.00000 0.01971 0.01965 2.95301 D32 -0.03719 0.00004 0.00000 0.01977 0.02002 -0.01718 D33 -0.62457 -0.00149 0.00000 0.01468 0.01548 -0.60909 D34 2.68807 -0.00175 0.00000 0.01474 0.01584 2.70391 D35 -0.85115 -0.00080 0.00000 -0.09733 -0.09650 -0.94765 D36 -3.07497 -0.00178 0.00000 -0.10265 -0.10125 3.10696 D37 1.07433 -0.00031 0.00000 -0.08452 -0.08389 0.99044 D38 -2.98221 -0.00092 0.00000 -0.09311 -0.09300 -3.07520 D39 1.07715 -0.00189 0.00000 -0.09843 -0.09775 0.97940 D40 -1.05673 -0.00042 0.00000 -0.08031 -0.08039 -1.13711 D41 1.22472 -0.00043 0.00000 -0.07790 -0.07750 1.14723 D42 -0.99910 -0.00141 0.00000 -0.08322 -0.08225 -1.08135 D43 -3.13298 0.00006 0.00000 -0.06510 -0.06489 3.08532 D44 0.76760 0.00084 0.00000 -0.08905 -0.08981 0.67779 D45 2.95663 0.00053 0.00000 -0.10724 -0.10769 2.84894 D46 -1.30505 -0.00006 0.00000 -0.10835 -0.10861 -1.41366 D47 -1.00933 0.00006 0.00000 -0.08208 -0.08199 -1.09131 D48 1.17970 -0.00026 0.00000 -0.10027 -0.09987 1.07983 D49 -3.08198 -0.00084 0.00000 -0.10138 -0.10079 3.10042 D50 -2.77801 -0.00059 0.00000 -0.09123 -0.09111 -2.86912 D51 -0.58898 -0.00091 0.00000 -0.10942 -0.10900 -0.69797 D52 1.43253 -0.00149 0.00000 -0.11053 -0.10992 1.32261 D53 -0.17917 0.00222 0.00000 0.10986 0.10961 -0.06957 D54 1.63990 0.00110 0.00000 0.08935 0.08729 1.72719 D55 -1.97228 0.00052 0.00000 0.07016 0.06910 -1.90317 D56 -1.89398 0.00138 0.00000 0.07296 0.07401 -1.81998 D57 -0.07491 0.00026 0.00000 0.05244 0.05169 -0.02322 D58 2.59610 -0.00033 0.00000 0.03326 0.03350 2.62960 D59 1.77243 0.00141 0.00000 0.05232 0.05296 1.82539 D60 -2.69168 0.00029 0.00000 0.03180 0.03064 -2.66103 D61 -0.02067 -0.00030 0.00000 0.01262 0.01246 -0.00822 D62 1.96628 -0.00003 0.00000 -0.01581 -0.01727 1.94901 D63 -1.19242 -0.00032 0.00000 -0.01467 -0.01591 -1.20833 D64 -2.64722 0.00052 0.00000 -0.02926 -0.02943 -2.67665 D65 0.47726 0.00023 0.00000 -0.02813 -0.02807 0.44919 D66 0.01216 0.00039 0.00000 -0.01468 -0.01425 -0.00209 D67 3.13664 0.00010 0.00000 -0.01354 -0.01289 3.12375 D68 0.52038 -0.00366 0.00000 0.08620 0.08382 0.60420 D69 -1.46568 -0.00156 0.00000 0.10758 0.10761 -1.35808 D70 2.21305 -0.00146 0.00000 0.12307 0.12216 2.33520 D71 -1.93614 0.00127 0.00000 -0.00830 -0.00750 -1.94364 D72 1.20411 0.00085 0.00000 0.00033 0.00084 1.20495 D73 0.02282 0.00010 0.00000 -0.00669 -0.00683 0.01599 D74 -3.12011 -0.00031 0.00000 0.00193 0.00151 -3.11860 D75 2.71060 0.00052 0.00000 -0.01478 -0.01407 2.69653 D76 -0.43233 0.00011 0.00000 -0.00616 -0.00573 -0.43806 D77 -0.04054 -0.00066 0.00000 -0.16631 -0.16706 -0.20760 D78 -0.27091 -0.00057 0.00000 0.11938 0.11987 -0.15105 D79 -2.45601 -0.00177 0.00000 0.12801 0.12987 -2.32615 D80 1.78305 -0.00081 0.00000 0.13708 0.13774 1.92080 D81 1.87726 0.00021 0.00000 0.12614 0.12587 2.00313 D82 -0.30784 -0.00099 0.00000 0.13477 0.13587 -0.17197 D83 -2.35196 -0.00003 0.00000 0.14383 0.14375 -2.20821 D84 -2.38182 0.00071 0.00000 0.12744 0.12752 -2.25430 D85 1.71626 -0.00049 0.00000 0.13608 0.13752 1.85379 D86 -0.32786 0.00047 0.00000 0.14514 0.14540 -0.18246 D87 0.00219 -0.00032 0.00000 0.01044 0.00994 0.01213 D88 -3.12586 -0.00009 0.00000 0.00953 0.00886 -3.11700 D89 -0.01512 0.00013 0.00000 -0.00257 -0.00216 -0.01728 D90 3.12754 0.00046 0.00000 -0.00941 -0.00877 3.11877 D91 -0.77490 -0.00133 0.00000 0.09249 0.09492 -0.67997 D92 1.41893 0.00129 0.00000 0.09839 0.09928 1.51821 D93 -2.79883 0.00045 0.00000 0.09286 0.09468 -2.70415 Item Value Threshold Converged? Maximum Force 0.024247 0.000450 NO RMS Force 0.002228 0.000300 NO Maximum Displacement 0.262648 0.001800 NO RMS Displacement 0.067730 0.001200 NO Predicted change in Energy=-2.540368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974226 0.741615 1.384678 2 6 0 -1.348830 1.398444 0.214966 3 6 0 -1.343195 -1.318436 0.223392 4 6 0 -0.955600 -0.655814 1.387487 5 1 0 -0.547866 1.302016 2.230759 6 1 0 -0.494462 -1.204705 2.222331 7 6 0 0.356046 0.748013 -0.956796 8 1 0 0.032612 1.433227 -1.744606 9 6 0 0.300990 -0.659084 -1.002307 10 1 0 -0.093544 -1.255449 -1.828139 11 1 0 -1.176621 -2.402851 0.118878 12 1 0 -1.204231 2.487799 0.126226 13 6 0 -2.355229 0.797370 -0.706903 14 1 0 -2.135372 1.106455 -1.764060 15 1 0 -3.361500 1.233802 -0.453829 16 8 0 2.104829 -0.068978 0.400781 17 6 0 1.496843 1.111195 -0.071692 18 8 0 1.997453 2.160689 0.298954 19 6 0 1.415664 -1.165036 -0.154011 20 8 0 1.837238 -2.272389 0.139435 21 6 0 -2.434210 -0.719447 -0.619521 22 1 0 -2.434688 -1.169209 -1.646610 23 1 0 -3.413203 -1.006694 -0.141791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392832 0.000000 3 C 2.393435 2.716899 0.000000 4 C 1.397555 2.397793 1.394423 0.000000 5 H 1.100766 2.171235 3.395414 2.170357 0.000000 6 H 2.172555 3.396446 2.174636 1.100407 2.507304 7 C 2.692985 2.168568 2.924120 3.030974 3.359238 8 H 3.359237 2.397815 3.652056 3.892385 4.019664 9 C 3.047266 2.904665 2.154165 2.700026 3.875459 10 H 3.884078 3.576754 2.402993 3.382743 4.818889 11 H 3.395715 3.806407 1.102101 2.170336 4.310616 12 H 2.164662 1.102487 3.810009 3.396306 2.503189 13 C 2.506988 1.491298 2.523152 2.908122 3.485841 14 H 3.375785 2.149524 3.233822 3.798645 4.303139 15 H 3.053102 2.127260 3.323567 3.570636 3.889498 16 O 3.332521 3.757075 3.671714 3.268667 3.502176 17 C 2.892021 2.874463 3.749133 3.356486 3.085211 18 O 3.467484 3.433028 4.823893 4.223518 3.308752 19 C 3.422639 3.788140 2.788776 2.873746 3.953344 20 O 4.305715 4.861250 3.321481 3.459898 4.778989 21 C 2.878032 2.521881 1.503197 2.493675 3.970982 22 H 3.869483 3.352222 2.170376 3.414237 4.970014 23 H 3.366794 3.189609 2.124965 2.915754 4.378275 6 7 8 9 10 6 H 0.000000 7 C 3.826659 0.000000 8 H 4.793025 1.093056 0.000000 9 C 3.365819 1.408909 2.236247 0.000000 10 H 4.070580 2.230522 2.692929 1.092386 0.000000 11 H 2.515037 3.665254 4.432867 2.545803 2.506086 12 H 4.304882 2.575705 2.478290 3.666354 4.366357 13 C 4.006391 2.723214 2.680098 3.043685 3.253683 14 H 4.891356 2.643354 2.192559 3.103749 3.122781 15 H 4.618231 3.782739 3.636739 4.159047 4.331817 16 O 3.371088 2.359816 3.339669 2.360237 3.347931 17 C 3.819847 1.488868 2.246401 2.330236 3.348946 18 O 4.608133 2.503353 2.926763 3.538698 4.535062 19 C 3.049124 2.329595 3.345713 1.489326 2.255790 20 O 3.303821 3.538147 4.531874 2.503276 2.938271 21 C 3.474798 3.170602 3.461941 2.762514 2.688266 22 H 4.328330 3.455399 3.587457 2.856446 2.349755 23 H 3.761295 4.236799 4.516179 3.828387 3.731727 11 12 13 14 15 11 H 0.000000 12 H 4.890733 0.000000 13 C 3.508910 2.208268 0.000000 14 H 4.096327 2.519587 1.123144 0.000000 15 H 4.280997 2.561792 1.125656 1.798975 0.000000 16 O 4.036625 4.190748 4.676498 4.903824 5.684043 17 C 4.419530 3.038093 3.916687 4.007134 4.874890 18 O 5.561750 3.222983 4.670784 4.737899 5.490371 19 C 2.885584 4.503953 4.286766 4.512404 5.354028 20 O 3.016752 5.648903 5.264645 5.551713 6.298588 21 C 2.227243 3.515027 1.521384 2.175590 2.168526 22 H 2.494304 4.246254 2.181008 2.298267 2.838339 23 H 2.649435 4.142809 2.166405 2.954659 2.262711 16 17 18 19 20 16 O 0.000000 17 C 1.409145 0.000000 18 O 2.234572 1.220420 0.000000 19 C 1.408576 2.279166 3.406480 0.000000 20 O 2.234933 3.407211 4.438839 1.220683 0.000000 21 C 4.697552 4.370874 5.364551 3.903431 4.607918 22 H 5.099954 4.810150 5.875144 4.129538 4.759865 23 H 5.623378 5.347796 6.285043 4.831478 5.408162 21 22 23 21 C 0.000000 22 H 1.121248 0.000000 23 H 1.126572 1.802326 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857940 -0.755560 1.410698 2 6 0 1.329133 -1.375113 0.255660 3 6 0 1.276839 1.340175 0.333225 4 6 0 0.815472 0.640854 1.447902 5 1 0 0.379715 -1.344768 2.208081 6 1 0 0.284598 1.160194 2.259908 7 6 0 -0.295162 -0.719165 -1.022654 8 1 0 0.097236 -1.378090 -1.801507 9 6 0 -0.260749 0.689314 -1.027889 10 1 0 0.183634 1.313448 -1.806533 11 1 0 1.100096 2.424381 0.244416 12 1 0 1.209982 -2.463744 0.128537 13 6 0 2.390641 -0.734518 -0.573080 14 1 0 2.254868 -1.018424 -1.651233 15 1 0 3.382685 -1.162428 -0.257101 16 8 0 -2.153184 0.034822 0.221529 17 6 0 -1.491993 -1.123011 -0.234472 18 8 0 -2.000791 -2.189453 0.070901 19 6 0 -1.443542 1.155571 -0.252197 20 8 0 -1.904380 2.248212 0.037335 21 6 0 2.437219 0.780427 -0.441244 22 1 0 2.506058 1.257509 -1.453593 23 1 0 3.373177 1.069424 0.115199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2605242 0.8565272 0.6496022 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5502723605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.013953 -0.000942 -0.002275 Ang= 1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.509755216526E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9989 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 -0.000385256 -0.000496554 0.000468492 2 6 0.000476505 -0.000576280 -0.000325071 3 6 -0.006182357 0.003637618 -0.004603984 4 6 -0.000480018 0.000471689 -0.001114428 5 1 0.000038616 0.000136915 -0.000078021 6 1 -0.000090952 -0.000019322 0.000086333 7 6 -0.000980169 0.000621987 -0.000419179 8 1 -0.000091556 -0.000058539 -0.000026235 9 6 -0.000232132 0.000076200 0.000256138 10 1 -0.000201354 -0.000552030 0.000035071 11 1 -0.000577124 0.000435117 -0.000021823 12 1 0.000256422 -0.000089569 -0.000038839 13 6 0.000417821 0.000250825 -0.000360330 14 1 -0.000252658 0.000267931 -0.000047949 15 1 0.000095800 -0.000022506 0.000500715 16 8 0.000244795 0.000054684 -0.000074244 17 6 -0.000058298 -0.000117334 0.000127877 18 8 -0.000030673 0.000126629 0.000187662 19 6 -0.000153131 -0.000288683 -0.000293180 20 8 0.000037967 -0.000060000 0.000036004 21 6 0.006391657 -0.003482933 0.005570255 22 1 0.001380344 0.000210923 0.000484114 23 1 0.000375751 -0.000526770 -0.000349378 ------------------------------------------------------------------- Cartesian Forces: Max 0.006391657 RMS 0.001551663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007788136 RMS 0.000705766 Search for a saddle point. Step number 9 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06404 -0.00966 0.00148 0.00797 0.00877 Eigenvalues --- 0.00979 0.01073 0.01175 0.01217 0.01577 Eigenvalues --- 0.01723 0.01996 0.02171 0.02351 0.02527 Eigenvalues --- 0.03037 0.03386 0.03689 0.03838 0.03944 Eigenvalues --- 0.04020 0.04135 0.04486 0.04590 0.04738 Eigenvalues --- 0.04880 0.05168 0.05572 0.05933 0.08651 Eigenvalues --- 0.08843 0.09443 0.09677 0.10411 0.11594 Eigenvalues --- 0.12491 0.14573 0.16034 0.16192 0.26556 Eigenvalues --- 0.29589 0.31817 0.32194 0.35579 0.36275 Eigenvalues --- 0.37028 0.37248 0.39640 0.39959 0.40690 Eigenvalues --- 0.41666 0.42724 0.43483 0.44123 0.44981 Eigenvalues --- 0.50060 0.50579 0.52884 0.59292 0.70050 Eigenvalues --- 0.79304 1.19597 1.20881 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D58 D6 1 0.57501 0.53508 0.13022 0.12905 -0.12723 D60 D33 D3 R1 R7 1 -0.12608 0.12585 -0.12441 -0.12142 -0.12122 RFO step: Lambda0=3.521729250D-06 Lambda=-9.79033186D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.04672326 RMS(Int)= 0.00490667 Iteration 2 RMS(Cart)= 0.00531111 RMS(Int)= 0.00046923 Iteration 3 RMS(Cart)= 0.00001238 RMS(Int)= 0.00046912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63207 -0.00077 0.00000 -0.00344 -0.00336 2.62871 R2 2.64100 -0.00097 0.00000 0.00170 0.00171 2.64270 R3 2.08015 0.00002 0.00000 -0.00097 -0.00097 2.07918 R4 4.09800 -0.00072 0.00000 -0.02251 -0.02223 4.07577 R5 2.08340 -0.00005 0.00000 -0.00008 -0.00008 2.08331 R6 2.81815 -0.00108 0.00000 0.00076 0.00073 2.81887 R7 2.63508 -0.00054 0.00000 -0.00670 -0.00677 2.62831 R8 4.07078 0.00054 0.00000 0.05741 0.05617 4.12695 R9 2.08267 -0.00051 0.00000 -0.00094 -0.00094 2.08173 R10 2.84063 -0.00779 0.00000 -0.05256 -0.05173 2.78891 R11 2.07947 0.00004 0.00000 0.00055 0.00055 2.08002 R12 2.06558 0.00001 0.00000 0.00122 0.00122 2.06680 R13 2.66245 0.00019 0.00000 -0.00273 -0.00267 2.65978 R14 2.81355 0.00013 0.00000 0.00737 0.00727 2.82082 R15 2.06431 -0.00043 0.00000 0.00135 0.00108 2.06539 R16 2.81442 -0.00008 0.00000 -0.00182 -0.00171 2.81271 R17 4.44039 -0.00179 0.00000 -0.26481 -0.26458 4.17581 R18 2.12243 0.00007 0.00000 -0.00147 -0.00147 2.12096 R19 2.12718 0.00002 0.00000 0.00040 0.00040 2.12759 R20 2.87500 0.00065 0.00000 0.00357 0.00355 2.87855 R21 2.66290 0.00014 0.00000 -0.00275 -0.00282 2.66007 R22 2.66182 0.00021 0.00000 0.00300 0.00305 2.66487 R23 2.30626 0.00015 0.00000 -0.00014 -0.00014 2.30611 R24 2.30676 0.00008 0.00000 -0.00025 -0.00025 2.30651 R25 2.11885 -0.00030 0.00000 -0.00164 -0.00106 2.11779 R26 2.12891 -0.00034 0.00000 0.00141 0.00141 2.13033 A1 2.06782 -0.00070 0.00000 -0.00753 -0.00764 2.06018 A2 2.10551 0.00017 0.00000 0.00489 0.00498 2.11048 A3 2.09711 0.00053 0.00000 0.00224 0.00222 2.09933 A4 1.67186 0.00051 0.00000 0.00011 0.00031 1.67217 A5 2.09241 0.00006 0.00000 0.00892 0.00881 2.10122 A6 2.10664 -0.00063 0.00000 -0.01026 -0.01033 2.09631 A7 1.72112 -0.00017 0.00000 -0.01285 -0.01238 1.70874 A8 1.64651 -0.00022 0.00000 0.02114 0.02054 1.66705 A9 2.02307 0.00051 0.00000 -0.00189 -0.00172 2.02135 A10 1.68847 -0.00016 0.00000 0.02455 0.02465 1.71312 A11 2.09986 -0.00005 0.00000 -0.00708 -0.00726 2.09260 A12 2.07204 0.00007 0.00000 0.00494 0.00487 2.07690 A13 1.70303 -0.00017 0.00000 -0.01112 -0.01058 1.69246 A14 1.68398 0.00071 0.00000 -0.04246 -0.04310 1.64088 A15 2.03600 -0.00018 0.00000 0.01356 0.01349 2.04949 A16 2.05983 0.00061 0.00000 0.00801 0.00775 2.06757 A17 2.10119 -0.00033 0.00000 -0.00409 -0.00401 2.09718 A18 2.10925 -0.00026 0.00000 -0.00401 -0.00390 2.10535 A19 1.53958 0.00014 0.00000 -0.01665 -0.01614 1.52344 A20 1.86114 0.00015 0.00000 0.00858 0.00739 1.86853 A21 1.78032 -0.00028 0.00000 0.02366 0.02421 1.80453 A22 2.20338 -0.00006 0.00000 0.00493 0.00486 2.20823 A23 2.09702 0.00009 0.00000 -0.00718 -0.00724 2.08978 A24 1.86791 -0.00005 0.00000 -0.00417 -0.00406 1.86385 A25 1.89350 -0.00061 0.00000 -0.01524 -0.01623 1.87727 A26 1.55818 -0.00003 0.00000 0.00369 0.00313 1.56132 A27 1.71448 0.00064 0.00000 -0.02055 -0.01941 1.69507 A28 2.19415 0.00046 0.00000 0.01231 0.01298 2.20713 A29 1.86673 0.00010 0.00000 0.00443 0.00410 1.87083 A30 2.11233 -0.00057 0.00000 -0.00221 -0.00283 2.10950 A31 1.85605 -0.00090 0.00000 0.03547 0.03408 1.89013 A32 1.91647 0.00033 0.00000 0.00062 0.00070 1.91716 A33 1.88391 -0.00023 0.00000 -0.00832 -0.00809 1.87583 A34 1.98381 -0.00049 0.00000 -0.00258 -0.00317 1.98064 A35 1.85449 -0.00004 0.00000 0.01093 0.01086 1.86535 A36 1.91622 0.00012 0.00000 0.00457 0.00467 1.92089 A37 1.90417 0.00033 0.00000 -0.00454 -0.00435 1.89981 A38 1.88445 0.00005 0.00000 -0.00024 -0.00040 1.88405 A39 1.90246 -0.00004 0.00000 0.00155 0.00128 1.90374 A40 2.35267 0.00004 0.00000 -0.00314 -0.00305 2.34962 A41 2.02796 0.00000 0.00000 0.00178 0.00187 2.02983 A42 1.90306 -0.00006 0.00000 -0.00127 -0.00122 1.90184 A43 2.35123 0.00005 0.00000 0.00262 0.00257 2.35380 A44 2.02888 0.00000 0.00000 -0.00129 -0.00134 2.02754 A45 1.97339 0.00092 0.00000 0.01271 0.01208 1.98548 A46 1.93278 0.00018 0.00000 -0.01025 -0.00882 1.92395 A47 1.86641 -0.00053 0.00000 -0.00538 -0.00582 1.86059 A48 1.92552 -0.00065 0.00000 0.00245 0.00142 1.92694 A49 1.90041 0.00009 0.00000 0.00538 0.00595 1.90636 A50 1.86063 -0.00006 0.00000 -0.00595 -0.00594 1.85469 A51 1.65596 0.00038 0.00000 0.05833 0.05875 1.71471 D1 -1.14978 -0.00013 0.00000 -0.01907 -0.01816 -1.16794 D2 -2.95460 -0.00026 0.00000 -0.00614 -0.00584 -2.96044 D3 0.57021 -0.00020 0.00000 0.00396 0.00415 0.57436 D4 1.82117 -0.00005 0.00000 -0.02152 -0.02090 1.80027 D5 0.01634 -0.00018 0.00000 -0.00860 -0.00858 0.00776 D6 -2.74203 -0.00012 0.00000 0.00150 0.00140 -2.74063 D7 -0.02443 -0.00010 0.00000 0.01395 0.01416 -0.01027 D8 2.94658 -0.00003 0.00000 0.01295 0.01274 2.95932 D9 -2.99622 -0.00014 0.00000 0.01611 0.01660 -2.97962 D10 -0.02521 -0.00006 0.00000 0.01512 0.01518 -0.01004 D11 -2.99425 -0.00018 0.00000 0.06637 0.06642 -2.92783 D12 1.06457 -0.00020 0.00000 0.06539 0.06560 1.13016 D13 -0.89162 -0.00008 0.00000 0.05731 0.05721 -0.83441 D14 -0.87436 -0.00003 0.00000 0.07290 0.07300 -0.80136 D15 -3.09873 -0.00005 0.00000 0.07191 0.07217 -3.02656 D16 1.22827 0.00007 0.00000 0.06383 0.06379 1.29206 D17 1.16853 0.00042 0.00000 0.07329 0.07337 1.24190 D18 -1.05584 0.00040 0.00000 0.07230 0.07255 -0.98330 D19 -3.01203 0.00052 0.00000 0.06422 0.06416 -2.94786 D20 -2.60337 -0.00038 0.00000 -0.05134 -0.05113 -2.65450 D21 1.66529 -0.00039 0.00000 -0.06004 -0.05991 1.60538 D22 -0.44933 -0.00033 0.00000 -0.04675 -0.04678 -0.49611 D23 -0.86912 -0.00004 0.00000 -0.04001 -0.04018 -0.90930 D24 -2.88365 -0.00004 0.00000 -0.04872 -0.04896 -2.93260 D25 1.28492 0.00002 0.00000 -0.03542 -0.03582 1.24910 D26 0.90695 -0.00024 0.00000 -0.04399 -0.04392 0.86302 D27 -1.10758 -0.00025 0.00000 -0.05270 -0.05270 -1.16028 D28 3.06099 -0.00019 0.00000 -0.03940 -0.03956 3.02142 D29 1.15741 0.00030 0.00000 -0.03403 -0.03493 1.12247 D30 -1.81277 0.00024 0.00000 -0.03303 -0.03350 -1.84628 D31 2.95301 -0.00001 0.00000 -0.03364 -0.03402 2.91899 D32 -0.01718 -0.00008 0.00000 -0.03264 -0.03259 -0.04976 D33 -0.60909 -0.00045 0.00000 -0.00006 -0.00022 -0.60931 D34 2.70391 -0.00052 0.00000 0.00094 0.00121 2.70512 D35 -0.94765 -0.00035 0.00000 0.07688 0.07664 -0.87101 D36 3.10696 -0.00069 0.00000 0.06573 0.06527 -3.11096 D37 0.99044 -0.00015 0.00000 0.06888 0.06898 1.05943 D38 -3.07520 -0.00023 0.00000 0.08101 0.08092 -2.99429 D39 0.97940 -0.00057 0.00000 0.06986 0.06955 1.04895 D40 -1.13711 -0.00003 0.00000 0.07301 0.07326 -1.06385 D41 1.14723 -0.00016 0.00000 0.07826 0.07731 1.22453 D42 -1.08135 -0.00050 0.00000 0.06712 0.06594 -1.01542 D43 3.08532 0.00004 0.00000 0.07026 0.06965 -3.12822 D44 0.67779 0.00021 0.00000 -0.04019 -0.04039 0.63741 D45 2.84894 0.00018 0.00000 -0.03536 -0.03633 2.81261 D46 -1.41366 -0.00010 0.00000 -0.05083 -0.05110 -1.46476 D47 -1.09131 -0.00003 0.00000 -0.04514 -0.04494 -1.13626 D48 1.07983 -0.00006 0.00000 -0.04031 -0.04088 1.03895 D49 3.10042 -0.00034 0.00000 -0.05579 -0.05566 3.04476 D50 -2.86912 -0.00018 0.00000 -0.01266 -0.01231 -2.88143 D51 -0.69797 -0.00022 0.00000 -0.00783 -0.00825 -0.70622 D52 1.32261 -0.00049 0.00000 -0.02331 -0.02302 1.29959 D53 -0.06957 0.00071 0.00000 -0.07368 -0.07307 -0.14263 D54 1.72719 0.00040 0.00000 -0.07493 -0.07574 1.65146 D55 -1.90317 0.00020 0.00000 -0.04618 -0.04644 -1.94961 D56 -1.81998 0.00043 0.00000 -0.06080 -0.05985 -1.87983 D57 -0.02322 0.00012 0.00000 -0.06205 -0.06252 -0.08574 D58 2.62960 -0.00008 0.00000 -0.03330 -0.03323 2.59638 D59 1.82539 0.00044 0.00000 -0.04515 -0.04430 1.78109 D60 -2.66103 0.00013 0.00000 -0.04640 -0.04697 -2.70800 D61 -0.00822 -0.00007 0.00000 -0.01765 -0.01767 -0.02588 D62 1.94901 0.00017 0.00000 0.04943 0.04869 1.99771 D63 -1.20833 0.00008 0.00000 0.06587 0.06521 -1.14312 D64 -2.67665 0.00019 0.00000 0.04201 0.04201 -2.63464 D65 0.44919 0.00010 0.00000 0.05845 0.05853 0.50772 D66 -0.00209 0.00013 0.00000 0.03162 0.03181 0.02972 D67 3.12375 0.00004 0.00000 0.04806 0.04833 -3.11110 D68 0.60420 -0.00117 0.00000 -0.03177 -0.03353 0.57067 D69 -1.35808 -0.00050 0.00000 -0.01884 -0.01904 -1.37712 D70 2.33520 -0.00049 0.00000 -0.05376 -0.05454 2.28066 D71 -1.94364 0.00038 0.00000 0.02144 0.02199 -1.92165 D72 1.20495 0.00026 0.00000 0.00989 0.01021 1.21516 D73 0.01599 -0.00001 0.00000 -0.00180 -0.00189 0.01410 D74 -3.11860 -0.00013 0.00000 -0.01336 -0.01367 -3.13227 D75 2.69653 0.00014 0.00000 0.03011 0.03064 2.72717 D76 -0.43806 0.00001 0.00000 0.01855 0.01886 -0.41921 D77 -0.20760 -0.00019 0.00000 0.04480 0.04567 -0.16194 D78 -0.15105 -0.00006 0.00000 0.05735 0.05792 -0.09312 D79 -2.32615 -0.00048 0.00000 0.05949 0.05942 -2.26672 D80 1.92080 -0.00009 0.00000 0.06214 0.06230 1.98310 D81 2.00313 0.00010 0.00000 0.05978 0.06011 2.06324 D82 -0.17197 -0.00031 0.00000 0.06192 0.06161 -0.11036 D83 -2.20821 0.00008 0.00000 0.06457 0.06449 -2.14372 D84 -2.25430 0.00032 0.00000 0.07290 0.07331 -2.18099 D85 1.85379 -0.00010 0.00000 0.07504 0.07481 1.92860 D86 -0.18246 0.00029 0.00000 0.07769 0.07769 -0.10476 D87 0.01213 -0.00013 0.00000 -0.03271 -0.03299 -0.02086 D88 -3.11700 -0.00006 0.00000 -0.04566 -0.04606 3.12013 D89 -0.01728 0.00009 0.00000 0.02171 0.02195 0.00468 D90 3.11877 0.00019 0.00000 0.03088 0.03128 -3.13314 D91 -0.67997 -0.00046 0.00000 -0.03397 -0.03428 -0.71426 D92 1.51821 0.00039 0.00000 -0.02319 -0.02406 1.49415 D93 -2.70415 0.00012 0.00000 -0.01891 -0.01965 -2.72380 Item Value Threshold Converged? Maximum Force 0.007788 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.207251 0.001800 NO RMS Displacement 0.047627 0.001200 NO Predicted change in Energy=-2.282274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987820 0.788217 1.377322 2 6 0 -1.355076 1.413284 0.190123 3 6 0 -1.341838 -1.301103 0.257716 4 6 0 -0.975600 -0.609859 1.407711 5 1 0 -0.561414 1.365049 2.211588 6 1 0 -0.530309 -1.140526 2.263072 7 6 0 0.363691 0.763692 -0.939340 8 1 0 0.067269 1.484845 -1.706322 9 6 0 0.289239 -0.638603 -1.034590 10 1 0 -0.144423 -1.211543 -1.858140 11 1 0 -1.143368 -2.381895 0.180074 12 1 0 -1.216335 2.499873 0.065806 13 6 0 -2.364202 0.780362 -0.707759 14 1 0 -2.179349 1.093828 -1.769490 15 1 0 -3.374548 1.184472 -0.418833 16 8 0 2.121566 -0.129655 0.362561 17 6 0 1.509526 1.074203 -0.034441 18 8 0 1.998112 2.100952 0.408627 19 6 0 1.405682 -1.194593 -0.222287 20 8 0 1.807648 -2.318249 0.033778 21 6 0 -2.395542 -0.739412 -0.609619 22 1 0 -2.342396 -1.198091 -1.630757 23 1 0 -3.381614 -1.062715 -0.169177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391053 0.000000 3 C 2.396686 2.715261 0.000000 4 C 1.398459 2.391575 1.390841 0.000000 5 H 1.100252 2.172221 3.396328 2.172102 0.000000 6 H 2.171156 3.391062 2.169289 1.100697 2.506297 7 C 2.682184 2.156807 2.933454 3.031334 3.338532 8 H 3.332771 2.371642 3.688432 3.895196 3.969837 9 C 3.079613 2.900678 2.183889 2.750541 3.908440 10 H 3.895969 3.542708 2.432832 3.423253 4.834810 11 H 3.392228 3.801093 1.101603 2.162256 4.301780 12 H 2.168424 1.102442 3.807887 3.395452 2.514186 13 C 2.498410 1.491683 2.511945 2.887237 3.480587 14 H 3.378693 2.149782 3.247566 3.800811 4.305840 15 H 3.013248 2.121663 3.281420 3.508681 3.855573 16 O 3.397132 3.807549 3.657656 3.303841 3.584888 17 C 2.882985 2.893328 3.722595 3.330423 3.068881 18 O 3.402563 3.429941 4.769907 4.146037 3.216115 19 C 3.495588 3.820064 2.791167 2.944369 4.042892 20 O 4.389747 4.894038 3.317227 3.542987 4.891011 21 C 2.874590 2.521163 1.475825 2.470352 3.968877 22 H 3.850823 3.333119 2.139640 3.383258 4.950272 23 H 3.398214 3.219709 2.097559 2.912140 4.417647 6 7 8 9 10 6 H 0.000000 7 C 3.831543 0.000000 8 H 4.796431 1.093704 0.000000 9 C 3.434845 1.407497 2.238197 0.000000 10 H 4.139848 2.236946 2.708942 1.092959 0.000000 11 H 2.501143 3.663200 4.469430 2.562585 2.553808 12 H 4.307100 2.553649 2.412127 3.650706 4.315689 13 C 3.984822 2.737756 2.721300 3.026720 3.196636 14 H 4.896246 2.695402 2.281267 3.104082 3.076283 15 H 4.548398 3.797686 3.686998 4.138369 4.271558 16 O 3.415588 2.362867 3.332720 2.359762 3.352119 17 C 3.787416 1.492715 2.245867 2.328756 3.359474 18 O 4.509885 2.505317 2.929292 3.536705 4.549869 19 C 3.150872 2.331264 3.342618 1.488424 2.253692 20 O 3.438434 3.539821 4.529943 2.503634 2.935086 21 C 3.448527 3.159337 3.495070 2.720076 2.617107 22 H 4.295215 3.413144 3.606984 2.755711 2.209744 23 H 3.748576 4.237478 4.554960 3.795257 3.654333 11 12 13 14 15 11 H 0.000000 12 H 4.883651 0.000000 13 C 3.504077 2.207424 0.000000 14 H 4.117610 2.504530 1.122366 0.000000 15 H 4.249216 2.573527 1.125870 1.805821 0.000000 16 O 3.970602 4.259585 4.700620 4.953829 5.704803 17 C 4.362165 3.077808 3.942774 4.076590 4.900418 18 O 5.478782 3.257197 4.692553 4.817642 5.512722 19 C 2.840641 4.539499 4.283475 4.525832 5.343144 20 O 2.955325 5.688567 5.249343 5.548891 6.271289 21 C 2.211177 3.512791 1.523262 2.180094 2.167068 22 H 2.473494 4.221525 2.183272 2.301895 2.865433 23 H 2.621442 4.175606 2.173046 2.942298 2.261024 16 17 18 19 20 16 O 0.000000 17 C 1.407650 0.000000 18 O 2.234496 1.220343 0.000000 19 C 1.410188 2.278926 3.407292 0.000000 20 O 2.235304 3.406209 4.439158 1.220553 0.000000 21 C 4.660601 4.343914 5.329980 3.847924 4.535801 22 H 5.004181 4.748563 5.820891 4.003984 4.609587 23 H 5.606989 5.339272 6.267702 4.789406 5.342845 21 22 23 21 C 0.000000 22 H 1.120685 0.000000 23 H 1.127320 1.798476 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902033 -0.857765 1.358297 2 6 0 1.372240 -1.374188 0.155284 3 6 0 1.241258 1.324287 0.426804 4 6 0 0.829474 0.532263 1.493373 5 1 0 0.446220 -1.513304 2.115304 6 1 0 0.307203 0.977744 2.353787 7 6 0 -0.294266 -0.701524 -1.037233 8 1 0 0.081739 -1.349138 -1.834356 9 6 0 -0.272341 0.705706 -1.020866 10 1 0 0.190165 1.356795 -1.767009 11 1 0 1.003358 2.399856 0.417635 12 1 0 1.287457 -2.452065 -0.060053 13 6 0 2.410842 -0.636478 -0.620738 14 1 0 2.309364 -0.872471 -1.713310 15 1 0 3.416024 -1.024729 -0.294468 16 8 0 -2.169610 0.022341 0.204638 17 6 0 -1.483086 -1.123577 -0.239249 18 8 0 -1.956412 -2.199022 0.090323 19 6 0 -1.461959 1.155237 -0.247474 20 8 0 -1.926443 2.239961 0.064581 21 6 0 2.372180 0.871087 -0.406073 22 1 0 2.367101 1.405994 -1.390849 23 1 0 3.312837 1.194790 0.124240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571464 0.8574720 0.6507213 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5852760549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.018220 -0.002776 -0.008194 Ang= -2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.507089402269E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9989 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 -0.000122408 -0.000096576 -0.000202128 2 6 -0.001761456 0.001254560 0.000584565 3 6 0.006593833 -0.002544511 0.006768680 4 6 0.002758403 -0.001555015 0.002284212 5 1 0.000027369 0.000217829 0.000133147 6 1 0.000261136 0.000144734 0.000147025 7 6 0.001948834 -0.001900975 -0.002523725 8 1 -0.000757482 -0.000513475 -0.000057523 9 6 0.002765029 0.001609134 0.000614821 10 1 0.000164504 0.000346215 0.000715207 11 1 -0.000685919 -0.000797011 -0.000251151 12 1 0.000197516 -0.000025186 0.000664430 13 6 0.000575835 -0.000062166 0.000334994 14 1 -0.000304058 -0.000084350 0.000015700 15 1 0.000084367 0.000213038 -0.000502180 16 8 -0.000492684 -0.000215799 0.000121080 17 6 -0.001240097 0.000065655 0.000211140 18 8 0.000567455 0.000121097 -0.000561717 19 6 -0.001134465 0.000714087 0.000582971 20 8 0.000262839 -0.000007542 -0.000480847 21 6 -0.008144349 0.001730818 -0.006045788 22 1 -0.000350886 0.000599881 -0.001783566 23 1 -0.001213315 0.000785559 -0.000769347 ------------------------------------------------------------------- Cartesian Forces: Max 0.008144349 RMS 0.001948134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009960950 RMS 0.000980980 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06404 0.00134 0.00257 0.00798 0.00878 Eigenvalues --- 0.00991 0.01090 0.01181 0.01224 0.01578 Eigenvalues --- 0.01722 0.01999 0.02174 0.02355 0.02529 Eigenvalues --- 0.03047 0.03385 0.03694 0.03844 0.03943 Eigenvalues --- 0.04020 0.04138 0.04486 0.04619 0.04737 Eigenvalues --- 0.04889 0.05189 0.05574 0.05944 0.08654 Eigenvalues --- 0.08843 0.09428 0.09676 0.10412 0.11617 Eigenvalues --- 0.12502 0.14566 0.16058 0.16153 0.26592 Eigenvalues --- 0.30470 0.31818 0.32228 0.35582 0.36295 Eigenvalues --- 0.37088 0.37294 0.39676 0.40010 0.40756 Eigenvalues --- 0.41677 0.42755 0.43489 0.44203 0.45022 Eigenvalues --- 0.50095 0.50653 0.52913 0.59426 0.70154 Eigenvalues --- 0.79291 1.19604 1.20882 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D34 D58 1 0.57245 0.53816 -0.13120 0.13097 0.12632 D33 D6 D44 R7 D3 1 0.12599 -0.12580 -0.12381 -0.12323 -0.12290 RFO step: Lambda0=5.432254269D-05 Lambda=-1.21339153D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04646424 RMS(Int)= 0.00113305 Iteration 2 RMS(Cart)= 0.00139483 RMS(Int)= 0.00040715 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00040715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62871 0.00169 0.00000 0.00427 0.00456 2.63327 R2 2.64270 0.00149 0.00000 -0.00170 -0.00152 2.64118 R3 2.07918 0.00023 0.00000 0.00093 0.00093 2.08011 R4 4.07577 0.00158 0.00000 0.00258 0.00268 4.07845 R5 2.08331 -0.00007 0.00000 -0.00002 -0.00002 2.08330 R6 2.81887 0.00092 0.00000 -0.00210 -0.00214 2.81674 R7 2.62831 0.00168 0.00000 0.00554 0.00542 2.63373 R8 4.12695 0.00042 0.00000 -0.03555 -0.03638 4.09057 R9 2.08173 0.00068 0.00000 0.00127 0.00127 2.08300 R10 2.78891 0.00996 0.00000 0.02465 0.02469 2.81360 R11 2.08002 0.00015 0.00000 -0.00020 -0.00020 2.07982 R12 2.06680 -0.00009 0.00000 -0.00095 -0.00095 2.06585 R13 2.65978 -0.00170 0.00000 0.00110 0.00107 2.66085 R14 2.82082 -0.00065 0.00000 -0.00483 -0.00490 2.81592 R15 2.06539 0.00018 0.00000 -0.00112 -0.00102 2.06437 R16 2.81271 -0.00100 0.00000 -0.00052 -0.00042 2.81230 R17 4.17581 0.00153 0.00000 0.04144 0.04188 4.21769 R18 2.12096 -0.00009 0.00000 0.00067 0.00067 2.12163 R19 2.12759 -0.00013 0.00000 0.00023 0.00023 2.12781 R20 2.87855 -0.00056 0.00000 0.00017 0.00007 2.87862 R21 2.66007 -0.00018 0.00000 0.00239 0.00230 2.66237 R22 2.66487 -0.00050 0.00000 -0.00160 -0.00158 2.66329 R23 2.30611 0.00013 0.00000 0.00038 0.00038 2.30650 R24 2.30651 -0.00001 0.00000 0.00019 0.00019 2.30670 R25 2.11779 0.00097 0.00000 0.00273 0.00296 2.12075 R26 2.13033 0.00054 0.00000 -0.00145 -0.00145 2.12888 A1 2.06018 0.00096 0.00000 0.00340 0.00341 2.06358 A2 2.11048 -0.00057 0.00000 -0.00460 -0.00459 2.10589 A3 2.09933 -0.00040 0.00000 0.00131 0.00125 2.10058 A4 1.67217 -0.00038 0.00000 0.00990 0.00996 1.68213 A5 2.10122 -0.00037 0.00000 -0.00837 -0.00852 2.09270 A6 2.09631 0.00118 0.00000 0.00233 0.00253 2.09884 A7 1.70874 0.00028 0.00000 0.00579 0.00646 1.71520 A8 1.66705 -0.00032 0.00000 -0.01205 -0.01290 1.65415 A9 2.02135 -0.00065 0.00000 0.00455 0.00456 2.02591 A10 1.71312 0.00018 0.00000 -0.01876 -0.01872 1.69440 A11 2.09260 -0.00009 0.00000 0.00164 0.00169 2.09429 A12 2.07690 0.00086 0.00000 0.01291 0.01309 2.09000 A13 1.69246 0.00044 0.00000 0.01583 0.01642 1.70888 A14 1.64088 -0.00121 0.00000 0.01413 0.01331 1.65419 A15 2.04949 -0.00056 0.00000 -0.01872 -0.01884 2.03064 A16 2.06757 -0.00153 0.00000 -0.00594 -0.00632 2.06125 A17 2.09718 0.00059 0.00000 0.00383 0.00397 2.10115 A18 2.10535 0.00096 0.00000 0.00289 0.00306 2.10841 A19 1.52344 0.00005 0.00000 0.01732 0.01802 1.54146 A20 1.86853 -0.00011 0.00000 0.00191 0.00031 1.86884 A21 1.80453 -0.00021 0.00000 -0.03291 -0.03223 1.77229 A22 2.20823 0.00001 0.00000 -0.00594 -0.00596 2.20227 A23 2.08978 0.00012 0.00000 0.00936 0.00930 2.09909 A24 1.86385 0.00000 0.00000 0.00191 0.00206 1.86592 A25 1.87727 0.00080 0.00000 0.00878 0.00763 1.88490 A26 1.56132 0.00015 0.00000 -0.01013 -0.01037 1.55094 A27 1.69507 -0.00098 0.00000 0.02729 0.02813 1.72320 A28 2.20713 -0.00092 0.00000 -0.01198 -0.01158 2.19555 A29 1.87083 0.00044 0.00000 -0.00096 -0.00124 1.86959 A30 2.10950 0.00048 0.00000 0.00276 0.00258 2.11208 A31 1.89013 0.00152 0.00000 -0.02353 -0.02525 1.86488 A32 1.91716 -0.00056 0.00000 0.00114 0.00119 1.91835 A33 1.87583 0.00022 0.00000 0.00173 0.00191 1.87774 A34 1.98064 0.00089 0.00000 0.00413 0.00373 1.98437 A35 1.86535 -0.00008 0.00000 -0.00846 -0.00852 1.85684 A36 1.92089 -0.00006 0.00000 -0.00112 -0.00122 1.91967 A37 1.89981 -0.00044 0.00000 0.00185 0.00218 1.90200 A38 1.88405 -0.00029 0.00000 0.00056 0.00046 1.88451 A39 1.90374 -0.00006 0.00000 -0.00076 -0.00094 1.90280 A40 2.34962 0.00008 0.00000 0.00250 0.00256 2.35218 A41 2.02983 -0.00002 0.00000 -0.00173 -0.00166 2.02816 A42 1.90184 -0.00009 0.00000 -0.00006 0.00001 1.90185 A43 2.35380 -0.00005 0.00000 -0.00082 -0.00089 2.35290 A44 2.02754 0.00014 0.00000 0.00093 0.00086 2.02840 A45 1.98548 -0.00167 0.00000 -0.00749 -0.00746 1.97802 A46 1.92395 0.00019 0.00000 -0.00075 -0.00075 1.92320 A47 1.86059 0.00131 0.00000 0.01563 0.01551 1.87610 A48 1.92694 0.00057 0.00000 -0.00135 -0.00190 1.92504 A49 1.90636 -0.00026 0.00000 -0.00610 -0.00578 1.90058 A50 1.85469 -0.00002 0.00000 0.00110 0.00139 1.85608 A51 1.71471 -0.00056 0.00000 0.00462 0.00338 1.71810 D1 -1.16794 0.00038 0.00000 0.01335 0.01424 -1.15370 D2 -2.96044 0.00036 0.00000 0.00230 0.00251 -2.95794 D3 0.57436 0.00002 0.00000 0.00568 0.00565 0.58001 D4 1.80027 0.00026 0.00000 0.01417 0.01483 1.81510 D5 0.00776 0.00025 0.00000 0.00312 0.00310 0.01086 D6 -2.74063 -0.00010 0.00000 0.00651 0.00625 -2.73438 D7 -0.01027 -0.00012 0.00000 -0.00477 -0.00464 -0.01490 D8 2.95932 0.00009 0.00000 0.00054 0.00034 2.95966 D9 -2.97962 0.00002 0.00000 -0.00497 -0.00462 -2.98424 D10 -0.01004 0.00023 0.00000 0.00033 0.00035 -0.00968 D11 -2.92783 -0.00009 0.00000 -0.07341 -0.07337 -3.00120 D12 1.13016 -0.00010 0.00000 -0.07351 -0.07354 1.05662 D13 -0.83441 0.00003 0.00000 -0.06219 -0.06233 -0.89674 D14 -0.80136 -0.00050 0.00000 -0.07860 -0.07848 -0.87984 D15 -3.02656 -0.00051 0.00000 -0.07870 -0.07864 -3.10520 D16 1.29206 -0.00038 0.00000 -0.06738 -0.06743 1.22463 D17 1.24190 -0.00117 0.00000 -0.07537 -0.07533 1.16657 D18 -0.98330 -0.00119 0.00000 -0.07547 -0.07550 -1.05879 D19 -2.94786 -0.00106 0.00000 -0.06415 -0.06429 -3.01215 D20 -2.65450 0.00043 0.00000 -0.01941 -0.01925 -2.67375 D21 1.60538 0.00070 0.00000 -0.01093 -0.01083 1.59455 D22 -0.49611 0.00056 0.00000 -0.01701 -0.01723 -0.51334 D23 -0.90930 0.00003 0.00000 -0.01462 -0.01490 -0.92421 D24 -2.93260 0.00030 0.00000 -0.00615 -0.00649 -2.93909 D25 1.24910 0.00016 0.00000 -0.01223 -0.01289 1.23621 D26 0.86302 0.00006 0.00000 -0.01338 -0.01339 0.84964 D27 -1.16028 0.00033 0.00000 -0.00491 -0.00497 -1.16525 D28 3.02142 0.00019 0.00000 -0.01099 -0.01137 3.01005 D29 1.12247 -0.00014 0.00000 0.02473 0.02375 1.14622 D30 -1.84628 -0.00031 0.00000 0.01931 0.01866 -1.82761 D31 2.91899 0.00047 0.00000 0.03229 0.03202 2.95101 D32 -0.04976 0.00030 0.00000 0.02687 0.02694 -0.02282 D33 -0.60931 0.00096 0.00000 0.01617 0.01626 -0.59305 D34 2.70512 0.00079 0.00000 0.01075 0.01118 2.71630 D35 -0.87101 -0.00050 0.00000 -0.08186 -0.08182 -0.95283 D36 -3.11096 0.00024 0.00000 -0.06705 -0.06704 3.10519 D37 1.05943 -0.00020 0.00000 -0.07018 -0.06994 0.98949 D38 -2.99429 -0.00056 0.00000 -0.08306 -0.08306 -3.07735 D39 1.04895 0.00018 0.00000 -0.06826 -0.06828 0.98067 D40 -1.06385 -0.00026 0.00000 -0.07138 -0.07118 -1.13503 D41 1.22453 0.00016 0.00000 -0.06881 -0.06891 1.15563 D42 -1.01542 0.00091 0.00000 -0.05400 -0.05412 -1.06954 D43 -3.12822 0.00046 0.00000 -0.05712 -0.05702 3.09795 D44 0.63741 -0.00051 0.00000 -0.02827 -0.02833 0.60908 D45 2.81261 -0.00086 0.00000 -0.03628 -0.03698 2.77563 D46 -1.46476 -0.00008 0.00000 -0.02685 -0.02717 -1.49193 D47 -1.13626 -0.00018 0.00000 -0.01714 -0.01690 -1.15315 D48 1.03895 -0.00053 0.00000 -0.02515 -0.02555 1.01340 D49 3.04476 0.00025 0.00000 -0.01572 -0.01574 3.02902 D50 -2.88143 0.00006 0.00000 -0.03974 -0.03933 -2.92076 D51 -0.70622 -0.00029 0.00000 -0.04775 -0.04798 -0.75420 D52 1.29959 0.00050 0.00000 -0.03832 -0.03817 1.26142 D53 -0.14263 -0.00035 0.00000 0.08268 0.08299 -0.05964 D54 1.65146 0.00006 0.00000 0.07053 0.06977 1.72122 D55 -1.94961 0.00026 0.00000 0.04902 0.04880 -1.90081 D56 -1.87983 -0.00033 0.00000 0.06091 0.06163 -1.81820 D57 -0.08574 0.00008 0.00000 0.04875 0.04840 -0.03733 D58 2.59638 0.00028 0.00000 0.02724 0.02744 2.62382 D59 1.78109 -0.00064 0.00000 0.04708 0.04758 1.82867 D60 -2.70800 -0.00022 0.00000 0.03492 0.03436 -2.67364 D61 -0.02588 -0.00003 0.00000 0.01342 0.01339 -0.01249 D62 1.99771 -0.00026 0.00000 -0.03483 -0.03583 1.96188 D63 -1.14312 -0.00043 0.00000 -0.04711 -0.04793 -1.19106 D64 -2.63464 -0.00030 0.00000 -0.03111 -0.03121 -2.66585 D65 0.50772 -0.00046 0.00000 -0.04338 -0.04332 0.46440 D66 0.02972 -0.00006 0.00000 -0.02364 -0.02342 0.00631 D67 -3.11110 -0.00022 0.00000 -0.03591 -0.03553 3.13656 D68 0.57067 0.00166 0.00000 0.05600 0.05495 0.62562 D69 -1.37712 0.00078 0.00000 0.05619 0.05650 -1.32062 D70 2.28066 0.00064 0.00000 0.08196 0.08175 2.36241 D71 -1.92165 -0.00050 0.00000 -0.01871 -0.01808 -1.93973 D72 1.21516 -0.00013 0.00000 -0.00543 -0.00497 1.21019 D73 0.01410 0.00010 0.00000 0.00085 0.00071 0.01481 D74 -3.13227 0.00047 0.00000 0.01413 0.01382 -3.11846 D75 2.72717 -0.00017 0.00000 -0.02381 -0.02347 2.70370 D76 -0.41921 0.00021 0.00000 -0.01053 -0.01036 -0.42956 D77 -0.16194 -0.00033 0.00000 -0.09058 -0.09020 -0.25213 D78 -0.09312 0.00024 0.00000 0.02939 0.02950 -0.06362 D79 -2.26672 0.00079 0.00000 0.03710 0.03755 -2.22917 D80 1.98310 0.00064 0.00000 0.04015 0.04034 2.02344 D81 2.06324 0.00009 0.00000 0.03303 0.03284 2.09608 D82 -0.11036 0.00065 0.00000 0.04074 0.04089 -0.06947 D83 -2.14372 0.00050 0.00000 0.04379 0.04367 -2.10005 D84 -2.18099 -0.00030 0.00000 0.02327 0.02315 -2.15784 D85 1.92860 0.00026 0.00000 0.03099 0.03119 1.95979 D86 -0.10476 0.00011 0.00000 0.03403 0.03398 -0.07078 D87 -0.02086 0.00012 0.00000 0.02417 0.02386 0.00300 D88 3.12013 0.00025 0.00000 0.03391 0.03344 -3.12962 D89 0.00468 -0.00013 0.00000 -0.01576 -0.01547 -0.01080 D90 -3.13314 -0.00042 0.00000 -0.02625 -0.02584 3.12421 D91 -0.71426 0.00090 0.00000 0.06089 0.06050 -0.65376 D92 1.49415 -0.00071 0.00000 0.04965 0.04893 1.54308 D93 -2.72380 -0.00073 0.00000 0.04230 0.04185 -2.68195 Item Value Threshold Converged? Maximum Force 0.009961 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.224560 0.001800 NO RMS Displacement 0.046491 0.001200 NO Predicted change in Energy=-6.946084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968380 0.751654 1.389308 2 6 0 -1.335456 1.402016 0.212861 3 6 0 -1.357894 -1.311180 0.238700 4 6 0 -0.970685 -0.645951 1.400582 5 1 0 -0.531516 1.313979 2.228702 6 1 0 -0.527715 -1.196617 2.244293 7 6 0 0.347565 0.737645 -0.963568 8 1 0 0.020570 1.416272 -1.755800 9 6 0 0.296694 -0.669012 -1.000498 10 1 0 -0.108250 -1.272547 -1.816062 11 1 0 -1.201990 -2.398627 0.148371 12 1 0 -1.179072 2.488802 0.113881 13 6 0 -2.360780 0.802887 -0.687974 14 1 0 -2.190664 1.146832 -1.743085 15 1 0 -3.364323 1.209559 -0.379149 16 8 0 2.109542 -0.069537 0.384685 17 6 0 1.491413 1.106996 -0.082857 18 8 0 1.984427 2.159518 0.289795 19 6 0 1.417095 -1.170142 -0.158880 20 8 0 1.843311 -2.275021 0.137051 21 6 0 -2.406075 -0.718895 -0.637264 22 1 0 -2.331907 -1.145286 -1.672707 23 1 0 -3.407013 -1.040811 -0.232765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393464 0.000000 3 C 2.393930 2.713411 0.000000 4 C 1.397652 2.395393 1.393711 0.000000 5 H 1.100747 2.172024 3.396243 2.172551 0.000000 6 H 2.172773 3.395888 2.173643 1.100592 2.510647 7 C 2.695910 2.158224 2.924333 3.039955 3.360882 8 H 3.363249 2.390530 3.649272 3.898474 4.023869 9 C 3.054485 2.902639 2.164637 2.715137 3.878907 10 H 3.887365 3.574331 2.405234 3.388689 4.819687 11 H 3.393931 3.803532 1.102274 2.166428 4.308220 12 H 2.165360 1.102432 3.806234 3.394952 2.504397 13 C 2.501300 1.490553 2.516701 2.897164 3.480578 14 H 3.385561 2.149935 3.265394 3.819039 4.307644 15 H 3.012916 2.122220 3.280491 3.512815 3.851829 16 O 3.340243 3.750067 3.685933 3.294252 3.505667 17 C 2.888619 2.857565 3.750937 3.366800 3.078699 18 O 3.451098 3.406076 4.818658 4.223410 3.286984 19 C 3.432298 3.785594 2.806871 2.899688 3.958344 20 O 4.316771 4.861163 3.344703 3.488403 4.784948 21 C 2.887295 2.523330 1.488892 2.493688 3.982500 22 H 3.851431 3.322202 2.151674 3.398141 4.950796 23 H 3.433800 3.233780 2.119969 2.959634 4.457841 6 7 8 9 10 6 H 0.000000 7 C 3.846798 0.000000 8 H 4.809215 1.093203 0.000000 9 C 3.389201 1.408062 2.234980 0.000000 10 H 4.082670 2.230558 2.692577 1.092418 0.000000 11 H 2.508458 3.670659 4.435535 2.560766 2.514621 12 H 4.306417 2.560872 2.466814 3.659442 4.361087 13 C 3.994538 2.723113 2.680918 3.053904 3.264031 14 H 4.914909 2.686575 2.227625 3.167913 3.192987 15 H 4.551755 3.787132 3.659973 4.161509 4.339076 16 O 3.418124 2.360909 3.339627 2.358924 3.348003 17 C 3.846964 1.490121 2.248949 2.328868 3.350395 18 O 4.625425 2.504387 2.931486 3.537497 4.537951 19 C 3.091638 2.330465 3.345141 1.488204 2.254643 20 O 3.350401 3.539037 4.531106 2.503060 2.937379 21 C 3.472725 3.132175 3.420331 2.727524 2.641230 22 H 4.312845 3.350803 3.478883 2.754677 2.231904 23 H 3.801375 4.218275 4.483884 3.800671 3.666384 11 12 13 14 15 11 H 0.000000 12 H 4.887604 0.000000 13 C 3.505989 2.209461 0.000000 14 H 4.138280 2.504501 1.122718 0.000000 15 H 4.239454 2.579702 1.125991 1.800481 0.000000 16 O 4.055459 4.175334 4.679263 4.949619 5.672983 17 C 4.426881 3.013235 3.911271 4.039262 4.865849 18 O 5.563267 3.185451 4.655889 4.752843 5.473485 19 C 2.909155 4.494702 4.294778 4.570994 5.345414 20 O 3.047829 5.641750 5.275279 5.613995 6.287147 21 C 2.211005 3.515547 1.523299 2.179490 2.168824 22 H 2.482720 4.210406 2.183096 2.297544 2.878276 23 H 2.617453 4.188323 2.168188 2.923414 2.255530 16 17 18 19 20 16 O 0.000000 17 C 1.408867 0.000000 18 O 2.234579 1.220547 0.000000 19 C 1.409354 2.279618 3.407317 0.000000 20 O 2.235255 3.407379 4.439413 1.220653 0.000000 21 C 4.675130 4.339546 5.331154 3.879317 4.591119 22 H 5.011643 4.713616 5.779609 4.043180 4.688707 23 H 5.635335 5.350713 6.291486 4.826407 5.406103 21 22 23 21 C 0.000000 22 H 1.122254 0.000000 23 H 1.126555 1.800056 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862776 -0.763006 1.410669 2 6 0 1.326256 -1.370053 0.245155 3 6 0 1.281980 1.341028 0.348497 4 6 0 0.830882 0.633367 1.461222 5 1 0 0.382135 -1.359369 2.201224 6 1 0 0.317247 1.148979 2.286829 7 6 0 -0.286234 -0.708129 -1.027506 8 1 0 0.111218 -1.355677 -1.813513 9 6 0 -0.266555 0.699782 -1.021355 10 1 0 0.179609 1.335922 -1.789236 11 1 0 1.106789 2.427001 0.277937 12 1 0 1.203161 -2.456593 0.105032 13 6 0 2.397157 -0.722212 -0.564303 14 1 0 2.309134 -1.038400 -1.637975 15 1 0 3.386215 -1.115791 -0.197267 16 8 0 -2.156537 0.020015 0.215741 17 6 0 -1.479430 -1.128345 -0.240003 18 8 0 -1.971876 -2.201980 0.067471 19 6 0 -1.454455 1.151126 -0.246803 20 8 0 -1.926517 2.237164 0.049294 21 6 0 2.402425 0.798027 -0.467929 22 1 0 2.390308 1.253170 -1.493673 23 1 0 3.364813 1.129652 0.014732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578014 0.8581340 0.6510412 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6379975758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.016162 0.001643 0.004841 Ang= 1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.513900936332E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9989 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 0.000096962 -0.000445388 -0.000204127 2 6 0.000358996 -0.000208853 0.000496490 3 6 0.000782983 -0.000540789 0.000952593 4 6 -0.000381470 0.000424328 -0.000601948 5 1 -0.000099606 -0.000076487 -0.000015544 6 1 -0.000053663 0.000057474 -0.000066656 7 6 -0.000024439 0.000671978 0.000022532 8 1 -0.000102614 -0.000027610 -0.000009618 9 6 -0.000065702 -0.000470007 -0.000004133 10 1 0.000382820 -0.000596873 -0.000086765 11 1 0.000052245 -0.000121289 0.000081362 12 1 0.000082517 0.000007169 0.000021400 13 6 -0.000472251 0.000030123 -0.000434811 14 1 -0.000097746 -0.000110856 -0.000010727 15 1 0.000020417 0.000049821 0.000096902 16 8 -0.000121146 0.000010889 0.000032633 17 6 0.000122774 0.000076668 -0.000019508 18 8 -0.000052670 -0.000102520 -0.000102339 19 6 0.000078676 0.000077168 0.000021030 20 8 -0.000040851 0.000104886 -0.000012763 21 6 -0.000748057 0.000865837 -0.000059280 22 1 0.000158529 0.000562456 -0.000100251 23 1 0.000123295 -0.000238125 0.000003529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952593 RMS 0.000311536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658407 RMS 0.000131769 Search for a saddle point. Step number 11 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 6 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06408 0.00093 0.00290 0.00807 0.00878 Eigenvalues --- 0.00988 0.01105 0.01181 0.01206 0.01583 Eigenvalues --- 0.01734 0.02020 0.02174 0.02365 0.02533 Eigenvalues --- 0.03063 0.03404 0.03692 0.03853 0.03947 Eigenvalues --- 0.04027 0.04141 0.04490 0.04650 0.04732 Eigenvalues --- 0.04904 0.05195 0.05583 0.05953 0.08664 Eigenvalues --- 0.08850 0.09441 0.09685 0.10426 0.11652 Eigenvalues --- 0.12543 0.14576 0.16079 0.16208 0.26606 Eigenvalues --- 0.30391 0.31818 0.32223 0.35644 0.36303 Eigenvalues --- 0.37083 0.37308 0.39672 0.39997 0.40756 Eigenvalues --- 0.41674 0.42770 0.43494 0.44207 0.45019 Eigenvalues --- 0.50104 0.50650 0.52895 0.59447 0.70172 Eigenvalues --- 0.79325 1.19599 1.20883 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D60 D33 1 0.57290 0.53826 0.13106 -0.13103 0.12644 D6 D58 D44 D3 R7 1 -0.12565 0.12490 -0.12434 -0.12287 -0.12177 RFO step: Lambda0=5.397324233D-09 Lambda=-2.53538966D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03993113 RMS(Int)= 0.00107453 Iteration 2 RMS(Cart)= 0.00135838 RMS(Int)= 0.00039149 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00039149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63327 -0.00017 0.00000 -0.00193 -0.00167 2.63160 R2 2.64118 -0.00040 0.00000 -0.00133 -0.00083 2.64035 R3 2.08011 -0.00009 0.00000 -0.00024 -0.00024 2.07987 R4 4.07845 -0.00002 0.00000 0.01098 0.01082 4.08928 R5 2.08330 0.00002 0.00000 -0.00001 -0.00001 2.08329 R6 2.81674 0.00031 0.00000 0.00008 -0.00010 2.81664 R7 2.63373 -0.00060 0.00000 -0.00246 -0.00225 2.63149 R8 4.09057 0.00003 0.00000 -0.00236 -0.00302 4.08756 R9 2.08300 0.00012 0.00000 0.00057 0.00057 2.08357 R10 2.81360 0.00066 0.00000 -0.00025 -0.00033 2.81326 R11 2.07982 -0.00010 0.00000 0.00008 0.00008 2.07990 R12 2.06585 0.00002 0.00000 -0.00070 -0.00070 2.06516 R13 2.66085 0.00050 0.00000 0.00081 0.00068 2.66153 R14 2.81592 -0.00007 0.00000 -0.00197 -0.00197 2.81395 R15 2.06437 0.00020 0.00000 0.00075 0.00079 2.06516 R16 2.81230 -0.00005 0.00000 0.00200 0.00206 2.81435 R17 4.21769 0.00027 0.00000 0.00939 0.00989 4.22757 R18 2.12163 -0.00004 0.00000 -0.00054 -0.00054 2.12109 R19 2.12781 0.00003 0.00000 0.00007 0.00007 2.12788 R20 2.87862 -0.00021 0.00000 0.00006 -0.00022 2.87840 R21 2.66237 -0.00005 0.00000 -0.00036 -0.00046 2.66191 R22 2.66329 -0.00003 0.00000 -0.00096 -0.00102 2.66227 R23 2.30650 -0.00014 0.00000 -0.00005 -0.00005 2.30645 R24 2.30670 -0.00011 0.00000 -0.00026 -0.00026 2.30644 R25 2.12075 -0.00002 0.00000 0.00135 0.00166 2.12242 R26 2.12888 -0.00004 0.00000 -0.00097 -0.00097 2.12791 A1 2.06358 0.00012 0.00000 -0.00047 -0.00072 2.06286 A2 2.10589 0.00000 0.00000 0.00283 0.00295 2.10885 A3 2.10058 -0.00011 0.00000 -0.00126 -0.00117 2.09941 A4 1.68213 0.00000 0.00000 0.00944 0.00976 1.69189 A5 2.09270 0.00008 0.00000 0.00148 0.00160 2.09430 A6 2.09884 -0.00004 0.00000 -0.00457 -0.00455 2.09429 A7 1.71520 -0.00008 0.00000 -0.00660 -0.00632 1.70888 A8 1.65415 0.00011 0.00000 -0.00336 -0.00420 1.64994 A9 2.02591 -0.00005 0.00000 0.00310 0.00306 2.02897 A10 1.69440 0.00008 0.00000 -0.00207 -0.00166 1.69273 A11 2.09429 0.00009 0.00000 -0.00122 -0.00114 2.09315 A12 2.09000 -0.00028 0.00000 0.00073 0.00069 2.09068 A13 1.70888 -0.00003 0.00000 -0.00159 -0.00135 1.70754 A14 1.65419 -0.00005 0.00000 0.00132 0.00030 1.65449 A15 2.03064 0.00019 0.00000 0.00145 0.00154 2.03219 A16 2.06125 0.00022 0.00000 0.00284 0.00254 2.06379 A17 2.10115 -0.00012 0.00000 -0.00186 -0.00173 2.09942 A18 2.10841 -0.00010 0.00000 -0.00118 -0.00104 2.10737 A19 1.54146 0.00002 0.00000 0.00733 0.00745 1.54892 A20 1.86884 -0.00005 0.00000 0.01130 0.01030 1.87914 A21 1.77229 0.00004 0.00000 -0.03449 -0.03370 1.73860 A22 2.20227 0.00008 0.00000 -0.00064 -0.00049 2.20178 A23 2.09909 -0.00001 0.00000 0.00516 0.00496 2.10405 A24 1.86592 -0.00007 0.00000 0.00202 0.00204 1.86795 A25 1.88490 -0.00007 0.00000 -0.00883 -0.00936 1.87554 A26 1.55094 0.00009 0.00000 0.00008 -0.00028 1.55066 A27 1.72320 -0.00002 0.00000 0.01713 0.01785 1.74105 A28 2.19555 0.00005 0.00000 0.00838 0.00872 2.20427 A29 1.86959 -0.00008 0.00000 -0.00282 -0.00298 1.86661 A30 2.11208 0.00003 0.00000 -0.00949 -0.00950 2.10258 A31 1.86488 -0.00021 0.00000 -0.04640 -0.04820 1.81668 A32 1.91835 0.00014 0.00000 0.00230 0.00224 1.92060 A33 1.87774 0.00004 0.00000 -0.00103 -0.00063 1.87711 A34 1.98437 -0.00024 0.00000 -0.00407 -0.00464 1.97973 A35 1.85684 -0.00003 0.00000 0.00024 0.00015 1.85699 A36 1.91967 0.00002 0.00000 -0.00183 -0.00157 1.91809 A37 1.90200 0.00008 0.00000 0.00474 0.00481 1.90681 A38 1.88451 0.00008 0.00000 -0.00039 -0.00048 1.88403 A39 1.90280 0.00004 0.00000 -0.00002 -0.00002 1.90277 A40 2.35218 -0.00006 0.00000 -0.00079 -0.00079 2.35139 A41 2.02816 0.00003 0.00000 0.00082 0.00082 2.02899 A42 1.90185 0.00003 0.00000 0.00140 0.00148 1.90333 A43 2.35290 0.00000 0.00000 -0.00150 -0.00155 2.35136 A44 2.02840 -0.00002 0.00000 0.00009 0.00005 2.02845 A45 1.97802 0.00018 0.00000 0.00665 0.00636 1.98437 A46 1.92320 -0.00012 0.00000 0.00026 -0.00002 1.92318 A47 1.87610 -0.00012 0.00000 -0.00407 -0.00388 1.87222 A48 1.92504 -0.00007 0.00000 -0.01227 -0.01213 1.91291 A49 1.90058 0.00002 0.00000 0.00679 0.00674 1.90732 A50 1.85608 0.00010 0.00000 0.00282 0.00316 1.85924 A51 1.71810 0.00018 0.00000 0.02932 0.02743 1.74552 D1 -1.15370 -0.00005 0.00000 0.00503 0.00567 -1.14803 D2 -2.95794 0.00003 0.00000 0.00662 0.00668 -2.95126 D3 0.58001 0.00008 0.00000 0.00588 0.00568 0.58569 D4 1.81510 -0.00001 0.00000 0.01211 0.01264 1.82773 D5 0.01086 0.00007 0.00000 0.01370 0.01365 0.02450 D6 -2.73438 0.00012 0.00000 0.01296 0.01265 -2.72173 D7 -0.01490 0.00008 0.00000 0.01765 0.01770 0.00280 D8 2.95966 0.00005 0.00000 0.01616 0.01605 2.97570 D9 -2.98424 0.00003 0.00000 0.01018 0.01035 -2.97390 D10 -0.00968 0.00000 0.00000 0.00868 0.00869 -0.00099 D11 -3.00120 -0.00011 0.00000 -0.05246 -0.05267 -3.05387 D12 1.05662 -0.00019 0.00000 -0.05670 -0.05710 0.99953 D13 -0.89674 -0.00011 0.00000 -0.04854 -0.04884 -0.94557 D14 -0.87984 -0.00005 0.00000 -0.05012 -0.05011 -0.92995 D15 -3.10520 -0.00013 0.00000 -0.05436 -0.05453 3.12346 D16 1.22463 -0.00005 0.00000 -0.04621 -0.04627 1.17836 D17 1.16657 -0.00010 0.00000 -0.04875 -0.04887 1.11770 D18 -1.05879 -0.00017 0.00000 -0.05299 -0.05329 -1.11208 D19 -3.01215 -0.00009 0.00000 -0.04484 -0.04503 -3.05718 D20 -2.67375 0.00004 0.00000 -0.04197 -0.04170 -2.71545 D21 1.59455 -0.00002 0.00000 -0.04289 -0.04271 1.55184 D22 -0.51334 0.00001 0.00000 -0.04557 -0.04542 -0.55876 D23 -0.92421 0.00010 0.00000 -0.03381 -0.03367 -0.95788 D24 -2.93909 0.00004 0.00000 -0.03473 -0.03468 -2.97377 D25 1.23621 0.00007 0.00000 -0.03741 -0.03739 1.19882 D26 0.84964 0.00006 0.00000 -0.04241 -0.04243 0.80721 D27 -1.16525 0.00000 0.00000 -0.04333 -0.04344 -1.20868 D28 3.01005 0.00002 0.00000 -0.04602 -0.04614 2.96391 D29 1.14622 -0.00008 0.00000 0.00192 0.00122 1.14745 D30 -1.82761 -0.00004 0.00000 0.00349 0.00296 -1.82466 D31 2.95101 -0.00004 0.00000 -0.00158 -0.00170 2.94931 D32 -0.02282 0.00000 0.00000 -0.00001 0.00003 -0.02280 D33 -0.59305 0.00000 0.00000 0.00146 0.00172 -0.59133 D34 2.71630 0.00004 0.00000 0.00303 0.00345 2.71975 D35 -0.95283 0.00018 0.00000 -0.05267 -0.05236 -1.00519 D36 3.10519 0.00011 0.00000 -0.05974 -0.05953 3.04566 D37 0.98949 0.00007 0.00000 -0.05133 -0.05115 0.93834 D38 -3.07735 0.00008 0.00000 -0.05054 -0.05047 -3.12782 D39 0.98067 0.00001 0.00000 -0.05761 -0.05764 0.92303 D40 -1.13503 -0.00004 0.00000 -0.04920 -0.04926 -1.18429 D41 1.15563 -0.00010 0.00000 -0.05202 -0.05189 1.10374 D42 -1.06954 -0.00017 0.00000 -0.05908 -0.05905 -1.12859 D43 3.09795 -0.00021 0.00000 -0.05068 -0.05068 3.04727 D44 0.60908 -0.00003 0.00000 -0.04174 -0.04203 0.56704 D45 2.77563 -0.00008 0.00000 -0.05278 -0.05334 2.72230 D46 -1.49193 -0.00009 0.00000 -0.05157 -0.05176 -1.54369 D47 -1.15315 -0.00005 0.00000 -0.04026 -0.04040 -1.19356 D48 1.01340 -0.00010 0.00000 -0.05130 -0.05170 0.96170 D49 3.02902 -0.00011 0.00000 -0.05008 -0.05013 2.97889 D50 -2.92076 -0.00002 0.00000 -0.03941 -0.03932 -2.96008 D51 -0.75420 -0.00007 0.00000 -0.05045 -0.05062 -0.80482 D52 1.26142 -0.00008 0.00000 -0.04923 -0.04905 1.21237 D53 -0.05964 -0.00004 0.00000 0.06323 0.06319 0.00355 D54 1.72122 0.00005 0.00000 0.06028 0.05941 1.78064 D55 -1.90081 0.00005 0.00000 0.04870 0.04816 -1.85265 D56 -1.81820 -0.00005 0.00000 0.04478 0.04524 -1.77296 D57 -0.03733 0.00003 0.00000 0.04183 0.04146 0.00413 D58 2.62382 0.00004 0.00000 0.03025 0.03021 2.65403 D59 1.82867 -0.00004 0.00000 0.02995 0.03035 1.85902 D60 -2.67364 0.00004 0.00000 0.02700 0.02657 -2.64708 D61 -0.01249 0.00004 0.00000 0.01542 0.01532 0.00282 D62 1.96188 -0.00011 0.00000 -0.01660 -0.01706 1.94482 D63 -1.19106 -0.00007 0.00000 -0.01511 -0.01553 -1.20659 D64 -2.66585 -0.00007 0.00000 -0.02739 -0.02743 -2.69328 D65 0.46440 -0.00002 0.00000 -0.02590 -0.02590 0.43850 D66 0.00631 -0.00004 0.00000 -0.01556 -0.01537 -0.00906 D67 3.13656 0.00000 0.00000 -0.01406 -0.01384 3.12272 D68 0.62562 0.00019 0.00000 0.05661 0.05506 0.68067 D69 -1.32062 0.00020 0.00000 0.06548 0.06483 -1.25578 D70 2.36241 0.00022 0.00000 0.07594 0.07490 2.43732 D71 -1.93973 0.00008 0.00000 -0.00685 -0.00651 -1.94624 D72 1.21019 0.00007 0.00000 -0.00453 -0.00439 1.20580 D73 0.01481 -0.00003 0.00000 -0.01050 -0.01052 0.00429 D74 -3.11846 -0.00004 0.00000 -0.00818 -0.00840 -3.12685 D75 2.70370 -0.00002 0.00000 -0.01560 -0.01507 2.68863 D76 -0.42956 -0.00003 0.00000 -0.01328 -0.01295 -0.44251 D77 -0.25213 -0.00016 0.00000 -0.10783 -0.10747 -0.35960 D78 -0.06362 0.00001 0.00000 0.05853 0.05867 -0.00495 D79 -2.22917 0.00009 0.00000 0.06275 0.06339 -2.16578 D80 2.02344 0.00000 0.00000 0.06233 0.06257 2.08600 D81 2.09608 0.00004 0.00000 0.05717 0.05704 2.15312 D82 -0.06947 0.00012 0.00000 0.06139 0.06176 -0.00772 D83 -2.10005 0.00002 0.00000 0.06097 0.06093 -2.03911 D84 -2.15784 0.00007 0.00000 0.05915 0.05911 -2.09873 D85 1.95979 0.00014 0.00000 0.06337 0.06382 2.02362 D86 -0.07078 0.00005 0.00000 0.06295 0.06300 -0.00778 D87 0.00300 0.00002 0.00000 0.00897 0.00874 0.01173 D88 -3.12962 -0.00001 0.00000 0.00779 0.00753 -3.12209 D89 -0.01080 0.00000 0.00000 0.00066 0.00083 -0.00997 D90 3.12421 0.00001 0.00000 -0.00119 -0.00087 3.12334 D91 -0.65376 0.00015 0.00000 0.06799 0.06855 -0.58521 D92 1.54308 0.00025 0.00000 0.06788 0.06800 1.61107 D93 -2.68195 0.00030 0.00000 0.07110 0.07139 -2.61056 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.157283 0.001800 NO RMS Displacement 0.039943 0.001200 NO Predicted change in Energy=-1.498218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953647 0.731365 1.395817 2 6 0 -1.316017 1.398262 0.228246 3 6 0 -1.373239 -1.315296 0.226183 4 6 0 -0.984890 -0.665497 1.394971 5 1 0 -0.504784 1.276035 2.240339 6 1 0 -0.560013 -1.230748 2.238395 7 6 0 0.334391 0.708645 -0.989648 8 1 0 -0.018403 1.359308 -1.793677 9 6 0 0.307559 -0.699520 -0.988101 10 1 0 -0.065867 -1.340304 -1.790750 11 1 0 -1.236049 -2.405166 0.131125 12 1 0 -1.133020 2.481186 0.132665 13 6 0 -2.366122 0.826055 -0.661390 14 1 0 -2.229315 1.202944 -1.709767 15 1 0 -3.360703 1.219546 -0.309386 16 8 0 2.101507 -0.026506 0.390810 17 6 0 1.472705 1.123991 -0.124151 18 8 0 1.953537 2.195895 0.206751 19 6 0 1.427469 -1.154142 -0.117981 20 8 0 1.865119 -2.242120 0.220282 21 6 0 -2.398820 -0.696773 -0.658060 22 1 0 -2.286087 -1.078366 -1.708350 23 1 0 -3.406413 -1.046260 -0.296700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392582 0.000000 3 C 2.394352 2.714162 0.000000 4 C 1.397212 2.393740 1.392522 0.000000 5 H 1.100618 2.172914 3.395001 2.171335 0.000000 6 H 2.171353 3.394692 2.171977 1.100633 2.507392 7 C 2.711088 2.163951 2.913861 3.052078 3.385109 8 H 3.382582 2.402810 3.615096 3.898898 4.064085 9 C 3.053054 2.918251 2.163042 2.711202 3.871117 10 H 3.903098 3.624771 2.403720 3.383606 4.825718 11 H 3.393674 3.805508 1.102576 2.164910 4.305203 12 H 2.165548 1.102429 3.805224 3.393667 2.507860 13 C 2.497229 1.490501 2.521703 2.891565 3.476649 14 H 3.390335 2.151316 3.289727 3.831327 4.310764 15 H 2.989976 2.121728 3.265314 3.478895 3.828911 16 O 3.304296 3.706192 3.709709 3.307945 3.451105 17 C 2.889920 2.824249 3.764605 3.398496 3.086162 18 O 3.465608 3.365511 4.836970 4.270104 3.320387 19 C 3.393587 3.763158 2.826373 2.889165 3.898851 20 O 4.262503 4.834466 3.368382 3.462396 4.698349 21 C 2.889034 2.519360 1.488715 2.493012 3.984979 22 H 3.832281 3.290156 2.152172 3.390306 4.930354 23 H 3.469962 3.258990 2.116503 2.978340 4.499897 6 7 8 9 10 6 H 0.000000 7 C 3.870590 0.000000 8 H 4.822793 1.092835 0.000000 9 C 3.383070 1.408422 2.234720 0.000000 10 H 4.060812 2.236105 2.700031 1.092838 0.000000 11 H 2.505369 3.663091 4.399862 2.558245 2.489349 12 H 4.305914 2.560231 2.492343 3.667189 4.409323 13 C 3.987634 2.722923 2.660492 3.095592 3.355554 14 H 4.929241 2.708411 2.218022 3.252061 3.339937 15 H 4.509878 3.791767 3.659730 4.195190 4.427552 16 O 3.456509 2.359832 3.344619 2.360634 3.344066 17 C 3.906195 1.489079 2.250799 2.330058 3.349254 18 O 4.710350 2.502981 2.930893 3.538410 4.535714 19 C 3.083579 2.329077 3.349020 1.489292 2.250081 20 O 3.313143 3.537523 4.535853 2.503157 2.930226 21 C 3.472145 3.091213 3.344171 2.726430 2.672039 22 H 4.310377 3.252206 3.330454 2.718323 2.237136 23 H 3.816116 4.189688 4.416595 3.793660 3.671226 11 12 13 14 15 11 H 0.000000 12 H 4.887438 0.000000 13 C 3.513678 2.211453 0.000000 14 H 4.170602 2.496061 1.122434 0.000000 15 H 4.224540 2.598022 1.126025 1.800384 0.000000 16 O 4.106670 4.100893 4.668372 4.967896 5.646119 17 C 4.456171 2.949193 3.887672 4.028072 4.837901 18 O 5.599013 3.100598 4.614064 4.706935 5.427780 19 C 2.953209 4.453598 4.313677 4.632678 5.347675 20 O 3.106730 5.595188 5.300419 5.688404 6.290699 21 C 2.212115 3.510972 1.523183 2.178014 2.172343 22 H 2.499328 4.170049 2.174707 2.282017 2.896947 23 H 2.596178 4.218478 2.172733 2.905381 2.266303 16 17 18 19 20 16 O 0.000000 17 C 1.408623 0.000000 18 O 2.234914 1.220522 0.000000 19 C 1.408815 2.278590 3.406604 0.000000 20 O 2.234704 3.406365 4.438916 1.220514 0.000000 21 C 4.669296 4.311490 5.297022 3.891190 4.619605 22 H 4.976330 4.635578 5.688832 4.040484 4.722970 23 H 5.643559 5.342805 6.284433 4.838388 5.430138 21 22 23 21 C 0.000000 22 H 1.123134 0.000000 23 H 1.126040 1.802475 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843480 -0.693055 1.439471 2 6 0 1.299489 -1.355756 0.302735 3 6 0 1.301175 1.358387 0.292726 4 6 0 0.846116 0.704146 1.434658 5 1 0 0.348394 -1.244404 2.253267 6 1 0 0.352315 1.262969 2.244146 7 6 0 -0.276288 -0.704092 -1.029537 8 1 0 0.144635 -1.349684 -1.804341 9 6 0 -0.278449 0.704326 -1.032318 10 1 0 0.136528 1.350329 -1.809987 11 1 0 1.148631 2.444894 0.183611 12 1 0 1.145756 -2.442518 0.199466 13 6 0 2.396809 -0.764552 -0.514553 14 1 0 2.340748 -1.147299 -1.568223 15 1 0 3.372439 -1.136309 -0.092799 16 8 0 -2.149522 -0.001625 0.222000 17 6 0 -1.463123 -1.140367 -0.243126 18 8 0 -1.943701 -2.221019 0.058388 19 6 0 -1.465052 1.138222 -0.243840 20 8 0 -1.947270 2.217896 0.058525 21 6 0 2.398028 0.758630 -0.515653 22 1 0 2.350589 1.134692 -1.572893 23 1 0 3.370784 1.129986 -0.086927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567056 0.8603942 0.6526446 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7845452954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.010261 -0.000093 -0.001140 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514825820305E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9989 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 -0.000340208 0.000120119 0.000110776 2 6 -0.000127458 0.000557882 -0.000259395 3 6 0.000671661 -0.000644830 0.000405852 4 6 0.000550982 -0.000223793 0.000572998 5 1 0.000107696 0.000090599 -0.000118666 6 1 0.000090433 -0.000036415 -0.000002774 7 6 0.000307309 -0.000397353 -0.000224669 8 1 0.000007109 0.000052638 0.000023525 9 6 0.000309917 0.000572682 0.000434866 10 1 -0.000238453 0.000111558 0.000070536 11 1 -0.000223110 0.000093325 -0.000063437 12 1 -0.000062649 0.000003392 0.000083822 13 6 0.000075980 -0.000172014 0.000410538 14 1 -0.000127096 0.000061234 -0.000062374 15 1 0.000035990 -0.000237934 0.000110530 16 8 0.000195198 -0.000092292 0.000070896 17 6 -0.000149445 0.000162015 -0.000125251 18 8 0.000114620 0.000144590 0.000091107 19 6 0.000083026 -0.000253921 -0.000145926 20 8 0.000088667 -0.000166755 0.000084545 21 6 -0.000998062 0.000253800 -0.001697956 22 1 -0.000127262 -0.000330801 0.000418610 23 1 -0.000244846 0.000332274 -0.000188154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697956 RMS 0.000348975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001283422 RMS 0.000166722 Search for a saddle point. Step number 12 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 5 6 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06409 0.00081 0.00278 0.00837 0.00876 Eigenvalues --- 0.00972 0.01150 0.01176 0.01224 0.01595 Eigenvalues --- 0.01754 0.02062 0.02183 0.02365 0.02532 Eigenvalues --- 0.03071 0.03410 0.03694 0.03859 0.03948 Eigenvalues --- 0.04031 0.04143 0.04490 0.04669 0.04728 Eigenvalues --- 0.04910 0.05199 0.05585 0.05961 0.08674 Eigenvalues --- 0.08853 0.09471 0.09679 0.10424 0.11676 Eigenvalues --- 0.12570 0.14577 0.16081 0.16232 0.26612 Eigenvalues --- 0.30200 0.31819 0.32218 0.35687 0.36311 Eigenvalues --- 0.37077 0.37327 0.39675 0.39981 0.40768 Eigenvalues --- 0.41676 0.42793 0.43494 0.44206 0.45016 Eigenvalues --- 0.50134 0.50645 0.52890 0.59451 0.70184 Eigenvalues --- 0.79344 1.19598 1.20883 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D34 D33 1 0.57228 0.53933 -0.13170 0.13125 0.12716 D44 D6 D58 R1 D3 1 -0.12664 -0.12481 0.12414 -0.12283 -0.12234 RFO step: Lambda0=1.105681170D-06 Lambda=-6.34337380D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00744600 RMS(Int)= 0.00003983 Iteration 2 RMS(Cart)= 0.00004650 RMS(Int)= 0.00001351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63160 0.00017 0.00000 0.00143 0.00144 2.63304 R2 2.64035 0.00034 0.00000 0.00059 0.00060 2.64094 R3 2.07987 0.00000 0.00000 -0.00008 -0.00008 2.07979 R4 4.08928 0.00036 0.00000 -0.00613 -0.00612 4.08316 R5 2.08329 -0.00001 0.00000 -0.00006 -0.00006 2.08323 R6 2.81664 0.00024 0.00000 0.00014 0.00014 2.81678 R7 2.63149 0.00052 0.00000 0.00080 0.00079 2.63227 R8 4.08756 -0.00003 0.00000 0.00013 0.00011 4.08767 R9 2.08357 -0.00011 0.00000 -0.00034 -0.00034 2.08323 R10 2.81326 0.00128 0.00000 0.00353 0.00351 2.81677 R11 2.07990 0.00005 0.00000 -0.00003 -0.00003 2.07987 R12 2.06516 0.00001 0.00000 0.00036 0.00036 2.06552 R13 2.66153 -0.00006 0.00000 -0.00055 -0.00052 2.66101 R14 2.81395 0.00012 0.00000 0.00028 0.00028 2.81423 R15 2.06516 0.00015 0.00000 0.00011 0.00013 2.06529 R16 2.81435 0.00022 0.00000 -0.00031 -0.00030 2.81405 R17 4.22757 0.00026 0.00000 -0.02876 -0.02875 4.19883 R18 2.12109 0.00006 0.00000 0.00002 0.00002 2.12111 R19 2.12788 -0.00008 0.00000 0.00032 0.00032 2.12820 R20 2.87840 -0.00012 0.00000 -0.00102 -0.00105 2.87735 R21 2.66191 0.00027 0.00000 0.00101 0.00100 2.66291 R22 2.66227 0.00013 0.00000 0.00069 0.00069 2.66296 R23 2.30645 0.00020 0.00000 0.00008 0.00008 2.30653 R24 2.30644 0.00020 0.00000 0.00008 0.00008 2.30651 R25 2.12242 -0.00033 0.00000 -0.00093 -0.00093 2.12148 R26 2.12791 0.00006 0.00000 0.00013 0.00013 2.12804 A1 2.06286 0.00016 0.00000 0.00052 0.00051 2.06337 A2 2.10885 -0.00022 0.00000 -0.00225 -0.00225 2.10660 A3 2.09941 0.00005 0.00000 0.00087 0.00087 2.10028 A4 1.69189 -0.00015 0.00000 -0.00320 -0.00319 1.68870 A5 2.09430 -0.00006 0.00000 -0.00091 -0.00091 2.09339 A6 2.09429 0.00006 0.00000 -0.00182 -0.00181 2.09248 A7 1.70888 0.00010 0.00000 0.00394 0.00395 1.71283 A8 1.64994 0.00004 0.00000 0.00592 0.00591 1.65585 A9 2.02897 0.00000 0.00000 0.00025 0.00023 2.02920 A10 1.69273 -0.00013 0.00000 -0.00799 -0.00796 1.68477 A11 2.09315 0.00002 0.00000 0.00109 0.00111 2.09425 A12 2.09068 0.00018 0.00000 0.00542 0.00540 2.09608 A13 1.70754 0.00010 0.00000 0.00634 0.00634 1.71388 A14 1.65449 -0.00002 0.00000 -0.00081 -0.00081 1.65368 A15 2.03219 -0.00018 0.00000 -0.00547 -0.00547 2.02672 A16 2.06379 -0.00027 0.00000 -0.00085 -0.00087 2.06292 A17 2.09942 0.00017 0.00000 0.00103 0.00104 2.10046 A18 2.10737 0.00011 0.00000 -0.00027 -0.00026 2.10711 A19 1.54892 -0.00006 0.00000 -0.00216 -0.00216 1.54675 A20 1.87914 -0.00009 0.00000 -0.00111 -0.00112 1.87802 A21 1.73860 0.00014 0.00000 0.00865 0.00864 1.74724 A22 2.20178 0.00002 0.00000 -0.00096 -0.00097 2.20081 A23 2.10405 -0.00003 0.00000 -0.00098 -0.00099 2.10306 A24 1.86795 0.00002 0.00000 -0.00031 -0.00031 1.86765 A25 1.87554 0.00019 0.00000 0.00193 0.00190 1.87744 A26 1.55066 -0.00021 0.00000 -0.00700 -0.00700 1.54366 A27 1.74105 0.00004 0.00000 0.01207 0.01205 1.75310 A28 2.20427 -0.00008 0.00000 -0.00376 -0.00377 2.20050 A29 1.86661 0.00010 0.00000 0.00130 0.00128 1.86789 A30 2.10258 -0.00002 0.00000 -0.00025 -0.00023 2.10235 A31 1.81668 0.00030 0.00000 0.00856 0.00856 1.82524 A32 1.92060 -0.00015 0.00000 0.00152 0.00153 1.92213 A33 1.87711 0.00005 0.00000 -0.00218 -0.00217 1.87494 A34 1.97973 0.00031 0.00000 0.00265 0.00260 1.98233 A35 1.85699 0.00007 0.00000 0.00032 0.00031 1.85730 A36 1.91809 -0.00008 0.00000 0.00124 0.00124 1.91933 A37 1.90681 -0.00022 0.00000 -0.00383 -0.00380 1.90301 A38 1.88403 0.00002 0.00000 0.00046 0.00045 1.88449 A39 1.90277 -0.00004 0.00000 -0.00039 -0.00039 1.90239 A40 2.35139 0.00009 0.00000 0.00095 0.00095 2.35234 A41 2.02899 -0.00005 0.00000 -0.00057 -0.00057 2.02842 A42 1.90333 -0.00010 0.00000 -0.00104 -0.00102 1.90231 A43 2.35136 0.00009 0.00000 0.00109 0.00108 2.35244 A44 2.02845 0.00001 0.00000 -0.00005 -0.00006 2.02839 A45 1.98437 -0.00034 0.00000 -0.00245 -0.00247 1.98191 A46 1.92318 -0.00011 0.00000 -0.00755 -0.00754 1.91564 A47 1.87222 0.00029 0.00000 0.00585 0.00585 1.87806 A48 1.91291 0.00036 0.00000 0.01036 0.01035 1.92326 A49 1.90732 -0.00013 0.00000 -0.00398 -0.00396 1.90336 A50 1.85924 -0.00006 0.00000 -0.00242 -0.00241 1.85684 A51 1.74552 -0.00003 0.00000 0.00622 0.00621 1.75173 D1 -1.14803 0.00000 0.00000 -0.00227 -0.00227 -1.15030 D2 -2.95126 -0.00001 0.00000 -0.00472 -0.00473 -2.95599 D3 0.58569 -0.00003 0.00000 0.00235 0.00234 0.58803 D4 1.82773 -0.00005 0.00000 -0.00802 -0.00801 1.81973 D5 0.02450 -0.00006 0.00000 -0.01046 -0.01046 0.01404 D6 -2.72173 -0.00008 0.00000 -0.00339 -0.00339 -2.72513 D7 0.00280 -0.00008 0.00000 -0.00293 -0.00293 -0.00013 D8 2.97570 -0.00002 0.00000 -0.00358 -0.00357 2.97213 D9 -2.97390 -0.00001 0.00000 0.00309 0.00309 -2.97080 D10 -0.00099 0.00006 0.00000 0.00244 0.00245 0.00146 D11 -3.05387 0.00006 0.00000 -0.00400 -0.00400 -3.05787 D12 0.99953 0.00008 0.00000 -0.00188 -0.00188 0.99764 D13 -0.94557 0.00003 0.00000 -0.00474 -0.00475 -0.95032 D14 -0.92995 -0.00001 0.00000 -0.00480 -0.00480 -0.93475 D15 3.12346 0.00001 0.00000 -0.00268 -0.00269 3.12077 D16 1.17836 -0.00004 0.00000 -0.00554 -0.00555 1.17281 D17 1.11770 0.00001 0.00000 -0.00273 -0.00273 1.11498 D18 -1.11208 0.00004 0.00000 -0.00062 -0.00062 -1.11270 D19 -3.05718 -0.00001 0.00000 -0.00348 -0.00348 -3.06066 D20 -2.71545 0.00000 0.00000 -0.01428 -0.01428 -2.72974 D21 1.55184 -0.00003 0.00000 -0.01425 -0.01425 1.53759 D22 -0.55876 0.00002 0.00000 -0.00958 -0.00960 -0.56835 D23 -0.95788 -0.00013 0.00000 -0.01480 -0.01481 -0.97269 D24 -2.97377 -0.00016 0.00000 -0.01476 -0.01478 -2.98855 D25 1.19882 -0.00012 0.00000 -0.01010 -0.01013 1.18869 D26 0.80721 0.00001 0.00000 -0.00724 -0.00724 0.79997 D27 -1.20868 -0.00003 0.00000 -0.00720 -0.00721 -1.21589 D28 2.96391 0.00002 0.00000 -0.00254 -0.00255 2.96136 D29 1.14745 0.00011 0.00000 0.00405 0.00404 1.15149 D30 -1.82466 0.00004 0.00000 0.00457 0.00456 -1.82010 D31 2.94931 0.00015 0.00000 0.00688 0.00689 2.95619 D32 -0.02280 0.00008 0.00000 0.00740 0.00740 -0.01540 D33 -0.59133 0.00017 0.00000 0.00860 0.00863 -0.58270 D34 2.71975 0.00009 0.00000 0.00912 0.00915 2.72890 D35 -1.00519 -0.00013 0.00000 -0.00702 -0.00704 -1.01223 D36 3.04566 -0.00001 0.00000 -0.00074 -0.00075 3.04491 D37 0.93834 0.00005 0.00000 -0.00013 -0.00010 0.93823 D38 -3.12782 -0.00014 0.00000 -0.00771 -0.00772 -3.13554 D39 0.92303 -0.00001 0.00000 -0.00142 -0.00143 0.92160 D40 -1.18429 0.00004 0.00000 -0.00081 -0.00078 -1.18508 D41 1.10374 0.00003 0.00000 -0.00301 -0.00302 1.10072 D42 -1.12859 0.00016 0.00000 0.00328 0.00327 -1.12532 D43 3.04727 0.00021 0.00000 0.00389 0.00392 3.05119 D44 0.56704 -0.00013 0.00000 -0.01539 -0.01539 0.55166 D45 2.72230 0.00001 0.00000 -0.00938 -0.00938 2.71291 D46 -1.54369 0.00004 0.00000 -0.01293 -0.01293 -1.55663 D47 -1.19356 -0.00001 0.00000 -0.00662 -0.00662 -1.20018 D48 0.96170 0.00013 0.00000 -0.00061 -0.00062 0.96108 D49 2.97889 0.00017 0.00000 -0.00416 -0.00417 2.97472 D50 -2.96008 -0.00007 0.00000 -0.01237 -0.01236 -2.97244 D51 -0.80482 0.00007 0.00000 -0.00636 -0.00636 -0.81118 D52 1.21237 0.00010 0.00000 -0.00991 -0.00991 1.20246 D53 0.00355 -0.00003 0.00000 0.00445 0.00445 0.00800 D54 1.78064 -0.00020 0.00000 -0.00506 -0.00506 1.77557 D55 -1.85265 -0.00019 0.00000 -0.01047 -0.01046 -1.86311 D56 -1.77296 0.00011 0.00000 0.00868 0.00868 -1.76428 D57 0.00413 -0.00005 0.00000 -0.00082 -0.00083 0.00330 D58 2.65403 -0.00005 0.00000 -0.00623 -0.00623 2.64780 D59 1.85902 0.00010 0.00000 0.01361 0.01360 1.87262 D60 -2.64708 -0.00007 0.00000 0.00410 0.00409 -2.64299 D61 0.00282 -0.00006 0.00000 -0.00131 -0.00131 0.00151 D62 1.94482 0.00002 0.00000 0.00372 0.00372 1.94854 D63 -1.20659 -0.00001 0.00000 0.00275 0.00275 -1.20384 D64 -2.69328 0.00002 0.00000 0.00618 0.00617 -2.68711 D65 0.43850 0.00000 0.00000 0.00521 0.00520 0.44370 D66 -0.00906 0.00005 0.00000 0.00158 0.00158 -0.00749 D67 3.12272 0.00003 0.00000 0.00061 0.00061 3.12332 D68 0.68067 0.00012 0.00000 0.00027 0.00029 0.68096 D69 -1.25578 0.00007 0.00000 0.00424 0.00425 -1.25153 D70 2.43732 0.00004 0.00000 0.01012 0.01013 2.44744 D71 -1.94624 -0.00019 0.00000 -0.00665 -0.00667 -1.95292 D72 1.20580 -0.00018 0.00000 -0.00597 -0.00599 1.19982 D73 0.00429 0.00006 0.00000 0.00064 0.00064 0.00493 D74 -3.12685 0.00007 0.00000 0.00132 0.00133 -3.12553 D75 2.68863 0.00003 0.00000 -0.00562 -0.00562 2.68300 D76 -0.44251 0.00005 0.00000 -0.00494 -0.00494 -0.44745 D77 -0.35960 0.00012 0.00000 0.00208 0.00206 -0.35754 D78 -0.00495 0.00009 0.00000 0.01578 0.01577 0.01082 D79 -2.16578 0.00021 0.00000 0.01949 0.01950 -2.14628 D80 2.08600 0.00015 0.00000 0.01881 0.01881 2.10481 D81 2.15312 0.00006 0.00000 0.02062 0.02061 2.17372 D82 -0.00772 0.00018 0.00000 0.02434 0.02434 0.01662 D83 -2.03911 0.00012 0.00000 0.02365 0.02364 -2.01547 D84 -2.09873 -0.00002 0.00000 0.01950 0.01949 -2.07924 D85 2.02362 0.00009 0.00000 0.02322 0.02323 2.04685 D86 -0.00778 0.00003 0.00000 0.02253 0.02253 0.01475 D87 0.01173 -0.00002 0.00000 -0.00117 -0.00116 0.01057 D88 -3.12209 0.00000 0.00000 -0.00041 -0.00041 -3.12249 D89 -0.00997 -0.00002 0.00000 0.00035 0.00035 -0.00962 D90 3.12334 -0.00003 0.00000 -0.00018 -0.00018 3.12316 D91 -0.58521 0.00000 0.00000 -0.00170 -0.00171 -0.58692 D92 1.61107 -0.00026 0.00000 -0.00279 -0.00286 1.60821 D93 -2.61056 -0.00026 0.00000 -0.00342 -0.00346 -2.61402 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.041460 0.001800 NO RMS Displacement 0.007437 0.001200 NO Predicted change in Energy=-3.146822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954229 0.731057 1.394465 2 6 0 -1.316471 1.398399 0.226202 3 6 0 -1.380244 -1.315444 0.226867 4 6 0 -0.986991 -0.666086 1.394755 5 1 0 -0.499556 1.276609 2.235246 6 1 0 -0.559642 -1.232166 2.236353 7 6 0 0.335165 0.707657 -0.983614 8 1 0 -0.019238 1.354824 -1.790012 9 6 0 0.308205 -0.700218 -0.977145 10 1 0 -0.068240 -1.340435 -1.778925 11 1 0 -1.251336 -2.406219 0.132691 12 1 0 -1.135858 2.481887 0.132869 13 6 0 -2.370122 0.826622 -0.659631 14 1 0 -2.245368 1.211677 -1.706557 15 1 0 -3.363297 1.212438 -0.294857 16 8 0 2.112323 -0.024497 0.385882 17 6 0 1.479401 1.125380 -0.126859 18 8 0 1.963264 2.197660 0.198519 19 6 0 1.434296 -1.153832 -0.114785 20 8 0 1.875023 -2.240872 0.222640 21 6 0 -2.400602 -0.695691 -0.665643 22 1 0 -2.274042 -1.081723 -1.712201 23 1 0 -3.413542 -1.044495 -0.318640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393342 0.000000 3 C 2.394356 2.714593 0.000000 4 C 1.397527 2.395031 1.392938 0.000000 5 H 1.100576 2.172197 3.395281 2.172114 0.000000 6 H 2.172262 3.396082 2.172178 1.100619 2.509495 7 C 2.705244 2.160713 2.915618 3.048263 3.373651 8 H 3.377008 2.397880 3.612543 3.894017 4.054568 9 C 3.044145 2.914071 2.163101 2.702704 3.857431 10 H 3.891845 3.616604 2.396910 3.372106 4.811291 11 H 3.394532 3.806324 1.102395 2.165813 4.306870 12 H 2.165645 1.102396 3.806347 3.394739 2.505507 13 C 2.496637 1.490574 2.520751 2.891666 3.475891 14 H 3.393283 2.152504 3.297409 3.837661 4.311599 15 H 2.981467 2.120278 3.254978 3.468497 3.821852 16 O 3.315395 3.715745 3.726909 3.321929 3.454698 17 C 2.896976 2.831270 3.776282 3.407015 3.085236 18 O 3.477496 3.375832 4.849922 4.282059 3.325969 19 C 3.396424 3.767874 2.839803 2.894692 3.894801 20 O 4.267341 4.840448 3.384257 3.470581 4.697007 21 C 2.893380 2.521099 1.490570 2.498883 3.989875 22 H 3.831377 3.290191 2.147903 3.388574 4.928780 23 H 3.483610 3.265317 2.122568 2.994506 4.516766 6 7 8 9 10 6 H 0.000000 7 C 3.864166 0.000000 8 H 4.816240 1.093026 0.000000 9 C 3.370860 1.408148 2.234093 0.000000 10 H 4.046685 2.233816 2.695727 1.092904 0.000000 11 H 2.506439 3.668697 4.400033 2.564048 2.487948 12 H 4.307071 2.560925 2.492906 3.666502 4.405100 13 C 3.987878 2.727214 2.661468 3.099273 3.353747 14 H 4.935644 2.726872 2.232288 3.272326 3.355354 15 H 4.499288 3.795762 3.665855 4.195676 4.424592 16 O 3.467292 2.360055 3.343739 2.359933 3.342594 17 C 3.911584 1.489227 2.250476 2.329698 3.347350 18 O 4.720332 2.503649 2.931713 3.538234 4.533807 19 C 3.083793 2.329827 3.348507 1.489131 2.249844 20 O 3.316643 3.538366 4.535198 2.503600 2.931436 21 C 3.478293 3.091102 3.337621 2.726663 2.663645 22 H 4.307306 3.246641 3.320686 2.711799 2.221925 23 H 3.835095 4.191065 4.409418 3.795202 3.662111 11 12 13 14 15 11 H 0.000000 12 H 4.889469 0.000000 13 C 3.511512 2.211643 0.000000 14 H 4.178528 2.495583 1.122446 0.000000 15 H 4.211633 2.599218 1.126193 1.800739 0.000000 16 O 4.129275 4.110554 4.680792 4.989579 5.654717 17 C 4.471742 2.957558 3.897683 4.046826 4.846393 18 O 5.615486 3.112820 4.625408 4.723776 5.439332 19 C 2.973607 4.459314 4.323500 4.655029 5.352435 20 O 3.132020 5.601599 5.311231 5.711350 6.295486 21 C 2.209990 3.512008 1.522630 2.178451 2.169151 22 H 2.490752 4.171218 2.181494 2.293586 2.908352 23 H 2.594826 4.222212 2.169350 2.895040 2.257618 16 17 18 19 20 16 O 0.000000 17 C 1.409152 0.000000 18 O 2.235018 1.220565 0.000000 19 C 1.409179 2.279690 3.407414 0.000000 20 O 2.235012 3.407391 4.439475 1.220554 0.000000 21 C 4.682169 4.319839 5.306749 3.901254 4.632235 22 H 4.975930 4.633891 5.688582 4.038405 4.722497 23 H 5.663209 5.355934 6.299926 4.853354 5.449149 21 22 23 21 C 0.000000 22 H 1.122641 0.000000 23 H 1.126109 1.800516 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845949 -0.690329 1.439810 2 6 0 1.300478 -1.356603 0.303638 3 6 0 1.312323 1.357934 0.290874 4 6 0 0.851982 0.707169 1.433182 5 1 0 0.344904 -1.240217 2.250886 6 1 0 0.356950 1.269224 2.239656 7 6 0 -0.276736 -0.704483 -1.021434 8 1 0 0.144657 -1.348843 -1.797277 9 6 0 -0.277121 0.703665 -1.022367 10 1 0 0.141405 1.346880 -1.800538 11 1 0 1.169448 2.445485 0.180896 12 1 0 1.147406 -2.443874 0.205216 13 6 0 2.401573 -0.769072 -0.511351 14 1 0 2.356612 -1.161959 -1.561829 15 1 0 3.374425 -1.133568 -0.076597 16 8 0 -2.157662 0.000103 0.217733 17 6 0 -1.469116 -1.139906 -0.242695 18 8 0 -1.953726 -2.219683 0.055659 19 6 0 -1.468394 1.139784 -0.242509 20 8 0 -1.951959 2.219791 0.056657 21 6 0 2.403379 0.753493 -0.525245 22 1 0 2.341896 1.131504 -1.580541 23 1 0 3.383170 1.123760 -0.111682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581406 0.8566461 0.6499621 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5241710393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000633 -0.000105 0.000639 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514936703074E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9989 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 0.000081088 -0.000151288 -0.000225170 2 6 0.000005574 -0.000205796 0.000298699 3 6 0.000075819 -0.000054243 0.000269419 4 6 -0.000182764 0.000384584 -0.000154703 5 1 -0.000069099 -0.000016644 0.000076566 6 1 -0.000060176 0.000029206 0.000025730 7 6 0.000052955 0.000510907 -0.000090589 8 1 0.000037638 0.000026675 0.000005358 9 6 -0.000038249 -0.000534374 -0.000367343 10 1 0.000006429 -0.000116304 -0.000056814 11 1 0.000147889 -0.000004314 0.000065291 12 1 0.000040154 -0.000034205 -0.000066318 13 6 -0.000149987 0.000075008 -0.000158013 14 1 0.000073992 -0.000042582 0.000035708 15 1 -0.000002267 0.000056786 0.000001188 16 8 -0.000054759 0.000001375 -0.000069792 17 6 0.000024556 -0.000194090 0.000163456 18 8 -0.000055180 -0.000066092 0.000005094 19 6 0.000048868 0.000205814 0.000171868 20 8 -0.000036357 0.000069559 0.000002809 21 6 0.000231047 -0.000394745 0.000127991 22 1 -0.000285360 0.000492840 -0.000180254 23 1 0.000108187 -0.000038076 0.000119819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534374 RMS 0.000174297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282627 RMS 0.000074235 Search for a saddle point. Step number 13 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 5 6 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06410 -0.00092 0.00273 0.00847 0.00896 Eigenvalues --- 0.00982 0.01141 0.01176 0.01298 0.01724 Eigenvalues --- 0.01778 0.02080 0.02208 0.02377 0.02558 Eigenvalues --- 0.03091 0.03422 0.03729 0.03883 0.03951 Eigenvalues --- 0.04033 0.04144 0.04493 0.04686 0.04722 Eigenvalues --- 0.04909 0.05208 0.05586 0.06031 0.08676 Eigenvalues --- 0.08877 0.09446 0.09693 0.10423 0.11695 Eigenvalues --- 0.12580 0.14580 0.16088 0.16238 0.26622 Eigenvalues --- 0.30161 0.31819 0.32226 0.35689 0.36312 Eigenvalues --- 0.37075 0.37329 0.39678 0.39988 0.40779 Eigenvalues --- 0.41685 0.42799 0.43495 0.44207 0.45032 Eigenvalues --- 0.50132 0.50649 0.52891 0.59485 0.70200 Eigenvalues --- 0.79342 1.19599 1.20887 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D34 D33 1 0.57263 0.53869 -0.13163 0.13143 0.12727 D44 D6 D58 R1 D3 1 -0.12623 -0.12492 0.12417 -0.12268 -0.12237 RFO step: Lambda0=5.286483681D-09 Lambda=-9.22416195D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05435565 RMS(Int)= 0.00273038 Iteration 2 RMS(Cart)= 0.00301323 RMS(Int)= 0.00102617 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00102615 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00018 0.00000 -0.00063 -0.00032 2.63271 R2 2.64094 -0.00027 0.00000 -0.00273 -0.00198 2.63896 R3 2.07979 0.00002 0.00000 -0.00014 -0.00014 2.07965 R4 4.08316 -0.00002 0.00000 -0.01186 -0.01280 4.07035 R5 2.08323 -0.00002 0.00000 -0.00036 -0.00036 2.08287 R6 2.81678 -0.00004 0.00000 0.00038 0.00023 2.81701 R7 2.63227 -0.00010 0.00000 -0.00095 -0.00054 2.63173 R8 4.08767 0.00002 0.00000 0.00827 0.00893 4.09660 R9 2.08323 0.00002 0.00000 0.00046 0.00046 2.08368 R10 2.81677 -0.00004 0.00000 -0.00387 -0.00490 2.81187 R11 2.07987 -0.00002 0.00000 0.00030 0.00030 2.08017 R12 2.06552 0.00000 0.00000 -0.00083 -0.00083 2.06469 R13 2.66101 0.00028 0.00000 0.00446 0.00331 2.66433 R14 2.81423 -0.00001 0.00000 0.00069 0.00064 2.81487 R15 2.06529 0.00009 0.00000 -0.00003 -0.00135 2.06394 R16 2.81405 0.00003 0.00000 0.00088 0.00090 2.81495 R17 4.19883 0.00013 0.00000 -0.16791 -0.16698 4.03184 R18 2.12111 -0.00004 0.00000 -0.00276 -0.00276 2.11836 R19 2.12820 0.00002 0.00000 0.00115 0.00115 2.12935 R20 2.87735 0.00006 0.00000 0.00350 0.00387 2.88122 R21 2.66291 -0.00013 0.00000 -0.00330 -0.00328 2.65963 R22 2.66296 -0.00012 0.00000 -0.00256 -0.00250 2.66046 R23 2.30653 -0.00008 0.00000 0.00019 0.00019 2.30672 R24 2.30651 -0.00007 0.00000 -0.00002 -0.00002 2.30650 R25 2.12148 -0.00001 0.00000 0.00203 0.00272 2.12420 R26 2.12804 -0.00005 0.00000 -0.00118 -0.00118 2.12686 A1 2.06337 0.00006 0.00000 -0.00522 -0.00611 2.05726 A2 2.10660 0.00002 0.00000 0.00558 0.00596 2.11255 A3 2.10028 -0.00008 0.00000 0.00106 0.00155 2.10183 A4 1.68870 0.00008 0.00000 0.01830 0.01969 1.70838 A5 2.09339 0.00001 0.00000 0.00303 0.00322 2.09661 A6 2.09248 -0.00004 0.00000 -0.01759 -0.01862 2.07385 A7 1.71283 -0.00007 0.00000 -0.01444 -0.01474 1.69809 A8 1.65585 0.00001 0.00000 0.01714 0.01573 1.67158 A9 2.02920 0.00002 0.00000 0.00612 0.00693 2.03613 A10 1.68477 0.00009 0.00000 0.01419 0.01490 1.69967 A11 2.09425 0.00004 0.00000 -0.00793 -0.00780 2.08645 A12 2.09608 -0.00013 0.00000 0.00745 0.00726 2.10335 A13 1.71388 -0.00005 0.00000 0.00251 0.00363 1.71751 A14 1.65368 -0.00004 0.00000 -0.03045 -0.03255 1.62114 A15 2.02672 0.00009 0.00000 0.00556 0.00566 2.03238 A16 2.06292 0.00009 0.00000 0.00552 0.00477 2.06769 A17 2.10046 -0.00008 0.00000 -0.00226 -0.00187 2.09859 A18 2.10711 -0.00001 0.00000 -0.00302 -0.00262 2.10449 A19 1.54675 0.00004 0.00000 0.01187 0.01186 1.55862 A20 1.87802 -0.00004 0.00000 0.01373 0.01282 1.89084 A21 1.74724 -0.00004 0.00000 -0.04215 -0.04136 1.70587 A22 2.20081 0.00004 0.00000 -0.00090 -0.00125 2.19955 A23 2.10306 0.00004 0.00000 0.00864 0.00866 2.11172 A24 1.86765 -0.00006 0.00000 -0.00120 -0.00088 1.86677 A25 1.87744 -0.00004 0.00000 -0.01557 -0.01560 1.86185 A26 1.54366 0.00008 0.00000 0.00211 0.00184 1.54550 A27 1.75310 -0.00007 0.00000 0.00064 0.00096 1.75406 A28 2.20050 0.00000 0.00000 0.00285 0.00160 2.20210 A29 1.86789 -0.00011 0.00000 -0.00281 -0.00278 1.86511 A30 2.10235 0.00013 0.00000 0.00668 0.00783 2.11018 A31 1.82524 -0.00010 0.00000 -0.03781 -0.04170 1.78354 A32 1.92213 0.00005 0.00000 0.00572 0.00619 1.92832 A33 1.87494 -0.00005 0.00000 -0.00995 -0.00858 1.86636 A34 1.98233 -0.00006 0.00000 -0.00548 -0.00855 1.97378 A35 1.85730 0.00001 0.00000 0.00656 0.00611 1.86341 A36 1.91933 0.00001 0.00000 0.00325 0.00495 1.92428 A37 1.90301 0.00006 0.00000 0.00033 0.00034 1.90335 A38 1.88449 0.00002 0.00000 -0.00070 -0.00085 1.88364 A39 1.90239 0.00007 0.00000 0.00204 0.00183 1.90422 A40 2.35234 -0.00004 0.00000 -0.00192 -0.00183 2.35050 A41 2.02842 -0.00003 0.00000 -0.00005 0.00004 2.02846 A42 1.90231 0.00008 0.00000 0.00277 0.00267 1.90498 A43 2.35244 -0.00003 0.00000 -0.00133 -0.00128 2.35116 A44 2.02839 -0.00005 0.00000 -0.00140 -0.00136 2.02703 A45 1.98191 0.00004 0.00000 0.00279 -0.00026 1.98165 A46 1.91564 0.00019 0.00000 0.01525 0.01327 1.92891 A47 1.87806 -0.00008 0.00000 0.00476 0.00688 1.88495 A48 1.92326 -0.00018 0.00000 -0.02530 -0.02125 1.90201 A49 1.90336 0.00001 0.00000 0.00394 0.00348 1.90684 A50 1.85684 0.00003 0.00000 -0.00097 -0.00175 1.85509 A51 1.75173 -0.00004 0.00000 0.06602 0.06294 1.81467 D1 -1.15030 -0.00001 0.00000 -0.00068 -0.00024 -1.15054 D2 -2.95599 0.00002 0.00000 0.00425 0.00408 -2.95191 D3 0.58803 0.00004 0.00000 0.02665 0.02555 0.61358 D4 1.81973 0.00002 0.00000 0.00876 0.00928 1.82900 D5 0.01404 0.00005 0.00000 0.01369 0.01360 0.02764 D6 -2.72513 0.00007 0.00000 0.03609 0.03507 -2.69006 D7 -0.00013 0.00003 0.00000 0.02962 0.02921 0.02908 D8 2.97213 0.00002 0.00000 0.03088 0.03084 3.00298 D9 -2.97080 -0.00001 0.00000 0.01975 0.01930 -2.95151 D10 0.00146 -0.00002 0.00000 0.02101 0.02093 0.02239 D11 -3.05787 0.00001 0.00000 -0.03498 -0.03518 -3.09305 D12 0.99764 -0.00003 0.00000 -0.04150 -0.04147 0.95618 D13 -0.95032 0.00006 0.00000 -0.02718 -0.02737 -0.97769 D14 -0.93475 0.00003 0.00000 -0.03072 -0.03060 -0.96535 D15 3.12077 -0.00002 0.00000 -0.03723 -0.03689 3.08388 D16 1.17281 0.00008 0.00000 -0.02291 -0.02279 1.15001 D17 1.11498 0.00003 0.00000 -0.02338 -0.02292 1.09205 D18 -1.11270 -0.00001 0.00000 -0.02989 -0.02921 -1.14191 D19 -3.06066 0.00008 0.00000 -0.01558 -0.01511 -3.07577 D20 -2.72974 -0.00002 0.00000 -0.12405 -0.12321 -2.85295 D21 1.53759 -0.00003 0.00000 -0.12929 -0.12889 1.40870 D22 -0.56835 -0.00002 0.00000 -0.11938 -0.11824 -0.68660 D23 -0.97269 0.00007 0.00000 -0.09577 -0.09483 -1.06752 D24 -2.98855 0.00006 0.00000 -0.10101 -0.10050 -3.08906 D25 1.18869 0.00007 0.00000 -0.09111 -0.08986 1.09884 D26 0.79997 0.00000 0.00000 -0.10201 -0.10191 0.69806 D27 -1.21589 0.00000 0.00000 -0.10725 -0.10758 -1.32347 D28 2.96136 0.00000 0.00000 -0.09735 -0.09694 2.86442 D29 1.15149 -0.00007 0.00000 -0.01984 -0.02074 1.13074 D30 -1.82010 -0.00005 0.00000 -0.02118 -0.02246 -1.84257 D31 2.95619 -0.00006 0.00000 -0.01008 -0.00930 2.94689 D32 -0.01540 -0.00004 0.00000 -0.01143 -0.01102 -0.02642 D33 -0.58270 -0.00005 0.00000 0.00576 0.00696 -0.57574 D34 2.72890 -0.00003 0.00000 0.00442 0.00524 2.73413 D35 -1.01223 0.00018 0.00000 -0.02690 -0.02656 -1.03879 D36 3.04491 0.00016 0.00000 -0.02750 -0.02577 3.01914 D37 0.93823 0.00001 0.00000 -0.03478 -0.03420 0.90403 D38 -3.13554 0.00013 0.00000 -0.02266 -0.02298 3.12467 D39 0.92160 0.00011 0.00000 -0.02326 -0.02219 0.89941 D40 -1.18508 -0.00003 0.00000 -0.03053 -0.03062 -1.21570 D41 1.10072 0.00005 0.00000 -0.02254 -0.02285 1.07787 D42 -1.12532 0.00003 0.00000 -0.02313 -0.02206 -1.14738 D43 3.05119 -0.00011 0.00000 -0.03041 -0.03049 3.02069 D44 0.55166 0.00001 0.00000 -0.10015 -0.10079 0.45086 D45 2.71291 -0.00006 0.00000 -0.11958 -0.11870 2.59422 D46 -1.55663 0.00003 0.00000 -0.11018 -0.10986 -1.66649 D47 -1.20018 -0.00005 0.00000 -0.09978 -0.09978 -1.29996 D48 0.96108 -0.00012 0.00000 -0.11922 -0.11769 0.84339 D49 2.97472 -0.00003 0.00000 -0.10981 -0.10885 2.86588 D50 -2.97244 0.00001 0.00000 -0.08789 -0.08800 -3.06044 D51 -0.81118 -0.00006 0.00000 -0.10733 -0.10590 -0.91709 D52 1.20246 0.00003 0.00000 -0.09792 -0.09707 1.10540 D53 0.00800 -0.00005 0.00000 0.04388 0.04360 0.05160 D54 1.77557 0.00002 0.00000 0.03545 0.03423 1.80980 D55 -1.86311 0.00009 0.00000 0.05086 0.05011 -1.81300 D56 -1.76428 -0.00009 0.00000 0.01747 0.01797 -1.74631 D57 0.00330 -0.00001 0.00000 0.00904 0.00860 0.01190 D58 2.64780 0.00006 0.00000 0.02446 0.02448 2.67228 D59 1.87262 -0.00014 0.00000 0.00151 0.00182 1.87444 D60 -2.64299 -0.00007 0.00000 -0.00691 -0.00755 -2.65054 D61 0.00151 0.00000 0.00000 0.00850 0.00833 0.00984 D62 1.94854 -0.00006 0.00000 -0.00311 -0.00323 1.94530 D63 -1.20384 -0.00003 0.00000 0.00544 0.00531 -1.19853 D64 -2.68711 -0.00003 0.00000 -0.01262 -0.01263 -2.69974 D65 0.44370 0.00000 0.00000 -0.00407 -0.00409 0.43962 D66 -0.00749 0.00002 0.00000 -0.00077 -0.00065 -0.00814 D67 3.12332 0.00005 0.00000 0.00778 0.00789 3.13121 D68 0.68096 0.00005 0.00000 0.07117 0.06977 0.75073 D69 -1.25153 0.00003 0.00000 0.08849 0.08764 -1.16389 D70 2.44744 0.00002 0.00000 0.07377 0.07271 2.52015 D71 -1.95292 0.00009 0.00000 0.00409 0.00409 -1.94883 D72 1.19982 0.00006 0.00000 -0.00084 -0.00084 1.19897 D73 0.00493 -0.00002 0.00000 -0.01360 -0.01347 -0.00854 D74 -3.12553 -0.00004 0.00000 -0.01854 -0.01840 3.13926 D75 2.68300 0.00000 0.00000 -0.00033 -0.00050 2.68250 D76 -0.44745 -0.00002 0.00000 -0.00526 -0.00543 -0.45289 D77 -0.35754 -0.00015 0.00000 -0.14763 -0.14796 -0.50551 D78 0.01082 -0.00001 0.00000 0.14493 0.14471 0.15553 D79 -2.14628 -0.00014 0.00000 0.14228 0.14372 -2.00256 D80 2.10481 -0.00008 0.00000 0.15555 0.15577 2.26058 D81 2.17372 0.00001 0.00000 0.15094 0.15036 2.32409 D82 0.01662 -0.00012 0.00000 0.14830 0.14938 0.16600 D83 -2.01547 -0.00006 0.00000 0.16156 0.16142 -1.85405 D84 -2.07924 0.00006 0.00000 0.16086 0.16076 -1.91848 D85 2.04685 -0.00008 0.00000 0.15822 0.15977 2.20661 D86 0.01475 -0.00001 0.00000 0.17148 0.17182 0.18657 D87 0.01057 -0.00003 0.00000 -0.00778 -0.00781 0.00276 D88 -3.12249 -0.00006 0.00000 -0.01453 -0.01457 -3.13706 D89 -0.00962 0.00003 0.00000 0.01309 0.01304 0.00342 D90 3.12316 0.00005 0.00000 0.01698 0.01694 3.14010 D91 -0.58692 0.00013 0.00000 0.10484 0.10943 -0.47749 D92 1.60821 0.00018 0.00000 0.10136 0.10340 1.71161 D93 -2.61402 0.00011 0.00000 0.09209 0.09549 -2.51852 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.279719 0.001800 NO RMS Displacement 0.054158 0.001200 NO Predicted change in Energy=-2.743738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933810 0.730675 1.396031 2 6 0 -1.284186 1.396990 0.223772 3 6 0 -1.390145 -1.312840 0.230010 4 6 0 -1.007024 -0.663874 1.401139 5 1 0 -0.467833 1.267377 2.236221 6 1 0 -0.617373 -1.236345 2.256802 7 6 0 0.321839 0.675859 -1.017235 8 1 0 -0.047972 1.299109 -1.834882 9 6 0 0.313066 -0.733510 -0.979504 10 1 0 -0.054396 -1.397114 -1.765302 11 1 0 -1.277799 -2.407035 0.153028 12 1 0 -1.072768 2.473234 0.114850 13 6 0 -2.383599 0.842857 -0.616707 14 1 0 -2.354629 1.289138 -1.644620 15 1 0 -3.353551 1.171639 -0.146836 16 8 0 2.098007 -0.001225 0.382285 17 6 0 1.454594 1.126348 -0.161237 18 8 0 1.917089 2.212733 0.148420 19 6 0 1.432427 -1.148906 -0.088770 20 8 0 1.873233 -2.221016 0.293331 21 6 0 -2.362360 -0.679316 -0.701400 22 1 0 -2.147468 -0.983452 -1.762001 23 1 0 -3.386444 -1.078795 -0.459773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393172 0.000000 3 C 2.396622 2.711908 0.000000 4 C 1.396479 2.389597 1.392652 0.000000 5 H 1.100502 2.175588 3.396036 2.172055 0.000000 6 H 2.170305 3.392978 2.170463 1.100777 2.508268 7 C 2.720940 2.153937 2.905414 3.067457 3.399773 8 H 3.398033 2.403303 3.589915 3.904474 4.092820 9 C 3.056419 2.922005 2.167827 2.723039 3.867071 10 H 3.910867 3.643599 2.402624 3.386959 4.825208 11 H 3.392434 3.804688 1.102638 2.160951 4.300819 12 H 2.167313 1.102208 3.801098 3.391210 2.514011 13 C 2.483059 1.490697 2.520101 2.870000 3.462597 14 H 3.402376 2.156008 3.348845 3.860951 4.315253 15 H 2.903452 2.114333 3.188983 3.357309 3.743728 16 O 3.279524 3.663245 3.729709 3.334425 3.410274 17 C 2.878561 2.778919 3.767659 3.421327 3.076267 18 O 3.446832 3.304432 4.834679 4.288894 3.307637 19 C 3.366978 3.736209 2.845243 2.899311 3.854219 20 O 4.219943 4.802510 3.387983 3.456561 4.628639 21 C 2.903109 2.515840 1.487978 2.501568 4.001058 22 H 3.792672 3.217927 2.156420 3.377602 4.886020 23 H 3.568417 3.319071 2.125039 3.049064 4.614238 6 7 8 9 10 6 H 0.000000 7 C 3.906144 0.000000 8 H 4.847125 1.092588 0.000000 9 C 3.404737 1.409901 2.234628 0.000000 10 H 4.064494 2.235704 2.697129 1.092190 0.000000 11 H 2.496506 3.665050 4.381754 2.571802 2.489307 12 H 4.307704 2.541083 2.496043 3.660785 4.421724 13 C 3.962283 2.740019 2.673438 3.144607 3.429567 14 H 4.961574 2.816595 2.314513 3.413221 3.538586 15 H 4.366065 3.809447 3.713840 4.215093 4.483565 16 O 3.523156 2.360481 3.348421 2.361509 3.345665 17 C 3.965133 1.489566 2.255801 2.330605 3.349319 18 O 4.771259 2.503110 2.937628 3.539131 4.536528 19 C 3.116254 2.329210 3.351607 1.489607 2.254553 20 O 3.320831 3.537837 4.540000 2.503379 2.938118 21 C 3.479399 3.023438 3.248899 2.690387 2.640799 22 H 4.307659 3.066833 3.102142 2.594032 2.133560 23 H 3.882313 4.140161 4.323280 3.751761 3.592810 11 12 13 14 15 11 H 0.000000 12 H 4.884723 0.000000 13 C 3.518108 2.216209 0.000000 14 H 4.248858 2.478102 1.120987 0.000000 15 H 4.147960 2.639053 1.126803 1.804164 0.000000 16 O 4.151692 4.030916 4.668538 5.059580 5.601345 17 C 4.477670 2.877131 3.875505 4.091101 4.808380 18 O 5.616902 3.001371 4.577979 4.723939 5.380585 19 C 2.997779 4.408782 4.336806 4.765136 5.319200 20 O 3.159635 5.544976 5.323167 5.826805 6.246850 21 C 2.211635 3.502554 1.524676 2.182782 2.171644 22 H 2.539735 4.077527 2.168608 2.285029 2.950900 23 H 2.566346 4.277873 2.173263 2.841762 2.272325 16 17 18 19 20 16 O 0.000000 17 C 1.407415 0.000000 18 O 2.233615 1.220664 0.000000 19 C 1.407857 2.276516 3.404670 0.000000 20 O 2.232915 3.403930 4.436334 1.220545 0.000000 21 C 4.639941 4.256916 5.234484 3.872497 4.615904 22 H 4.856624 4.470856 5.512343 3.955089 4.682093 23 H 5.652382 5.327985 6.271484 4.833640 5.434707 21 22 23 21 C 0.000000 22 H 1.124078 0.000000 23 H 1.125484 1.799986 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825752 -0.653787 1.453007 2 6 0 1.273484 -1.338162 0.325135 3 6 0 1.308640 1.372927 0.268504 4 6 0 0.862347 0.741971 1.427036 5 1 0 0.316815 -1.182792 2.272910 6 1 0 0.399772 1.323873 2.238900 7 6 0 -0.260971 -0.691633 -1.041209 8 1 0 0.180503 -1.323915 -1.815204 9 6 0 -0.291280 0.717940 -1.039441 10 1 0 0.112366 1.372353 -1.815130 11 1 0 1.173627 2.461441 0.155723 12 1 0 1.098011 -2.422134 0.229869 13 6 0 2.413697 -0.774273 -0.452117 14 1 0 2.467445 -1.245755 -1.467709 15 1 0 3.357005 -1.064789 0.091439 16 8 0 -2.146600 -0.030363 0.215372 17 6 0 -1.438188 -1.152495 -0.253444 18 8 0 -1.892741 -2.243469 0.051809 19 6 0 -1.479937 1.123589 -0.238521 20 8 0 -1.973696 2.192005 0.084621 21 6 0 2.359007 0.744261 -0.577420 22 1 0 2.210194 1.016779 -1.657763 23 1 0 3.353252 1.177525 -0.276629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551983 0.8650769 0.6565698 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1521256985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004418 -0.000072 -0.004768 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.509568308543E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9989 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 0.000489836 -0.000654989 0.000727293 2 6 -0.000744723 0.001725114 -0.001060301 3 6 0.001385219 -0.000875361 -0.000346320 4 6 0.000619114 -0.000576699 0.000929886 5 1 0.000166780 0.000057685 -0.000191817 6 1 0.000214042 -0.000087510 -0.000060088 7 6 0.000157924 -0.001134640 0.001173496 8 1 0.000071376 0.000103065 -0.000007874 9 6 0.000469637 0.002070429 0.002216483 10 1 0.000833528 -0.000611969 -0.000138416 11 1 -0.000192721 0.000102418 -0.000562273 12 1 -0.000281239 0.000172098 0.000150954 13 6 0.000044795 -0.000853793 0.001254657 14 1 0.000343248 -0.000367504 -0.000274351 15 1 -0.000132307 0.000007934 -0.000771280 16 8 0.000251979 0.000000541 0.000618788 17 6 -0.000232583 0.001245222 -0.000980573 18 8 0.000251205 0.000410427 -0.000151494 19 6 -0.000385548 -0.001690817 -0.001048646 20 8 0.000173381 -0.000383075 -0.000117878 21 6 -0.002915623 0.002411727 -0.002646258 22 1 -0.000552373 -0.001409055 0.000811213 23 1 -0.000034950 0.000338749 0.000474799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915623 RMS 0.000928557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021393 RMS 0.000386083 Search for a saddle point. Step number 14 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 4 5 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06404 0.00079 0.00302 0.00813 0.00927 Eigenvalues --- 0.00997 0.01134 0.01205 0.01248 0.01741 Eigenvalues --- 0.01814 0.02068 0.02197 0.02382 0.02583 Eigenvalues --- 0.03065 0.03418 0.03735 0.03891 0.03937 Eigenvalues --- 0.04034 0.04144 0.04492 0.04653 0.04726 Eigenvalues --- 0.04913 0.05217 0.05570 0.06047 0.08666 Eigenvalues --- 0.08876 0.09484 0.09690 0.10432 0.11715 Eigenvalues --- 0.12600 0.14565 0.16078 0.16244 0.26624 Eigenvalues --- 0.30099 0.31820 0.32247 0.35667 0.36309 Eigenvalues --- 0.37069 0.37335 0.39684 0.39973 0.40795 Eigenvalues --- 0.41694 0.42816 0.43486 0.44211 0.45063 Eigenvalues --- 0.50161 0.50666 0.52901 0.59399 0.70204 Eigenvalues --- 0.79325 1.19601 1.20890 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D60 D33 1 0.57284 0.53884 0.13301 -0.13139 0.12832 D44 D6 R1 D58 D3 1 -0.12598 -0.12478 -0.12356 0.12243 -0.12188 RFO step: Lambda0=9.828631156D-07 Lambda=-8.13694800D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03267654 RMS(Int)= 0.00103064 Iteration 2 RMS(Cart)= 0.00107389 RMS(Int)= 0.00042151 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00042151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63271 0.00130 0.00000 0.00038 0.00047 2.63319 R2 2.63896 0.00049 0.00000 0.00109 0.00134 2.64030 R3 2.07965 -0.00005 0.00000 0.00017 0.00017 2.07981 R4 4.07035 0.00021 0.00000 0.01496 0.01459 4.08494 R5 2.08287 0.00010 0.00000 0.00013 0.00013 2.08300 R6 2.81701 0.00072 0.00000 -0.00048 -0.00053 2.81648 R7 2.63173 0.00072 0.00000 0.00029 0.00044 2.63217 R8 4.09660 -0.00049 0.00000 -0.00988 -0.00936 4.08724 R9 2.08368 -0.00008 0.00000 -0.00046 -0.00046 2.08322 R10 2.81187 0.00202 0.00000 0.00633 0.00598 2.81785 R11 2.08017 0.00007 0.00000 -0.00011 -0.00011 2.08005 R12 2.06469 0.00004 0.00000 0.00056 0.00056 2.06526 R13 2.66433 -0.00017 0.00000 -0.00187 -0.00230 2.66203 R14 2.81487 -0.00015 0.00000 -0.00123 -0.00125 2.81362 R15 2.06394 0.00055 0.00000 0.00259 0.00197 2.06591 R16 2.81495 -0.00036 0.00000 -0.00050 -0.00048 2.81447 R17 4.03184 0.00093 0.00000 0.13867 0.13881 4.17065 R18 2.11836 0.00011 0.00000 0.00213 0.00213 2.12048 R19 2.12935 -0.00021 0.00000 -0.00094 -0.00094 2.12841 R20 2.88122 -0.00072 0.00000 -0.00407 -0.00389 2.87733 R21 2.65963 0.00111 0.00000 0.00315 0.00314 2.66277 R22 2.66046 0.00105 0.00000 0.00218 0.00220 2.66266 R23 2.30672 0.00042 0.00000 -0.00008 -0.00008 2.30664 R24 2.30650 0.00036 0.00000 -0.00003 -0.00003 2.30646 R25 2.12420 -0.00029 0.00000 -0.00257 -0.00232 2.12188 R26 2.12686 0.00001 0.00000 0.00044 0.00044 2.12730 A1 2.05726 0.00002 0.00000 0.00502 0.00466 2.06192 A2 2.11255 -0.00016 0.00000 -0.00449 -0.00434 2.10821 A3 2.10183 0.00014 0.00000 -0.00155 -0.00136 2.10047 A4 1.70838 -0.00069 0.00000 -0.01803 -0.01752 1.69087 A5 2.09661 0.00009 0.00000 -0.00121 -0.00113 2.09548 A6 2.07385 0.00013 0.00000 0.01343 0.01292 2.08677 A7 1.69809 0.00022 0.00000 0.01002 0.00981 1.70791 A8 1.67158 0.00024 0.00000 -0.00906 -0.00940 1.66217 A9 2.03613 -0.00011 0.00000 -0.00507 -0.00475 2.03138 A10 1.69967 -0.00044 0.00000 -0.01605 -0.01589 1.68378 A11 2.08645 0.00007 0.00000 0.00673 0.00673 2.09319 A12 2.10335 0.00031 0.00000 -0.00396 -0.00397 2.09938 A13 1.71751 0.00002 0.00000 -0.00250 -0.00197 1.71554 A14 1.62114 0.00038 0.00000 0.02857 0.02787 1.64901 A15 2.03238 -0.00035 0.00000 -0.00634 -0.00634 2.02604 A16 2.06769 -0.00034 0.00000 -0.00287 -0.00315 2.06454 A17 2.09859 0.00027 0.00000 0.00097 0.00112 2.09971 A18 2.10449 0.00008 0.00000 0.00154 0.00169 2.10618 A19 1.55862 -0.00024 0.00000 -0.00927 -0.00927 1.54935 A20 1.89084 0.00006 0.00000 -0.00647 -0.00668 1.88416 A21 1.70587 0.00044 0.00000 0.02675 0.02693 1.73280 A22 2.19955 -0.00013 0.00000 0.00113 0.00094 2.20050 A23 2.11172 -0.00028 0.00000 -0.00632 -0.00628 2.10544 A24 1.86677 0.00029 0.00000 0.00094 0.00107 1.86784 A25 1.86185 0.00019 0.00000 0.00864 0.00862 1.87047 A26 1.54550 -0.00034 0.00000 -0.00314 -0.00312 1.54239 A27 1.75406 0.00023 0.00000 0.00891 0.00896 1.76302 A28 2.20210 -0.00003 0.00000 0.00246 0.00187 2.20397 A29 1.86511 0.00060 0.00000 0.00204 0.00203 1.86714 A30 2.11018 -0.00062 0.00000 -0.01153 -0.01107 2.09911 A31 1.78354 0.00029 0.00000 0.02038 0.01902 1.80256 A32 1.92832 -0.00011 0.00000 -0.00452 -0.00432 1.92400 A33 1.86636 0.00027 0.00000 0.00555 0.00603 1.87239 A34 1.97378 0.00038 0.00000 0.00783 0.00668 1.98046 A35 1.86341 0.00000 0.00000 -0.00401 -0.00418 1.85923 A36 1.92428 -0.00036 0.00000 -0.00564 -0.00498 1.91930 A37 1.90335 -0.00019 0.00000 0.00055 0.00051 1.90386 A38 1.88364 0.00020 0.00000 0.00083 0.00076 1.88440 A39 1.90422 -0.00050 0.00000 -0.00153 -0.00161 1.90261 A40 2.35050 0.00014 0.00000 0.00148 0.00151 2.35202 A41 2.02846 0.00036 0.00000 0.00004 0.00007 2.02853 A42 1.90498 -0.00058 0.00000 -0.00224 -0.00227 1.90271 A43 2.35116 0.00015 0.00000 0.00094 0.00095 2.35211 A44 2.02703 0.00043 0.00000 0.00127 0.00128 2.02831 A45 1.98165 -0.00025 0.00000 0.00226 0.00094 1.98259 A46 1.92891 -0.00083 0.00000 -0.00928 -0.00998 1.91893 A47 1.88495 0.00024 0.00000 -0.00734 -0.00639 1.87856 A48 1.90201 0.00078 0.00000 0.01205 0.01375 1.91576 A49 1.90684 -0.00002 0.00000 -0.00099 -0.00122 1.90562 A50 1.85509 0.00010 0.00000 0.00322 0.00276 1.85785 A51 1.81467 0.00016 0.00000 -0.04171 -0.04247 1.77220 D1 -1.15054 -0.00014 0.00000 -0.00001 0.00006 -1.15048 D2 -2.95191 0.00002 0.00000 -0.00025 -0.00032 -2.95223 D3 0.61358 -0.00023 0.00000 -0.01785 -0.01827 0.59531 D4 1.82900 -0.00015 0.00000 -0.00723 -0.00712 1.82188 D5 0.02764 0.00000 0.00000 -0.00747 -0.00750 0.02014 D6 -2.69006 -0.00024 0.00000 -0.02508 -0.02545 -2.71551 D7 0.02908 -0.00009 0.00000 -0.01772 -0.01791 0.01116 D8 3.00298 0.00001 0.00000 -0.01998 -0.02000 2.98298 D9 -2.95151 -0.00005 0.00000 -0.01025 -0.01047 -2.96198 D10 0.02239 0.00006 0.00000 -0.01252 -0.01256 0.00984 D11 -3.09305 0.00005 0.00000 0.01399 0.01396 -3.07909 D12 0.95618 0.00027 0.00000 0.01815 0.01823 0.97440 D13 -0.97769 -0.00024 0.00000 0.00802 0.00796 -0.96972 D14 -0.96535 0.00003 0.00000 0.01089 0.01094 -0.95441 D15 3.08388 0.00025 0.00000 0.01505 0.01521 3.09909 D16 1.15001 -0.00026 0.00000 0.00492 0.00495 1.15496 D17 1.09205 0.00000 0.00000 0.00573 0.00594 1.09800 D18 -1.14191 0.00022 0.00000 0.00988 0.01021 -1.13169 D19 -3.07577 -0.00029 0.00000 -0.00025 -0.00005 -3.07582 D20 -2.85295 0.00056 0.00000 0.08104 0.08134 -2.77161 D21 1.40870 0.00046 0.00000 0.08503 0.08518 1.49388 D22 -0.68660 0.00029 0.00000 0.07595 0.07640 -0.61020 D23 -1.06752 -0.00007 0.00000 0.05777 0.05814 -1.00938 D24 -3.08906 -0.00017 0.00000 0.06176 0.06197 -3.02708 D25 1.09884 -0.00034 0.00000 0.05267 0.05319 1.15203 D26 0.69806 0.00028 0.00000 0.06332 0.06337 0.76143 D27 -1.32347 0.00018 0.00000 0.06730 0.06720 -1.25627 D28 2.86442 0.00001 0.00000 0.05822 0.05842 2.92284 D29 1.13074 0.00044 0.00000 0.02019 0.01990 1.15064 D30 -1.84257 0.00032 0.00000 0.02252 0.02205 -1.82052 D31 2.94689 0.00021 0.00000 0.00920 0.00954 2.95643 D32 -0.02642 0.00009 0.00000 0.01152 0.01169 -0.01473 D33 -0.57574 0.00020 0.00000 -0.00285 -0.00240 -0.57814 D34 2.73413 0.00008 0.00000 -0.00052 -0.00025 2.73388 D35 -1.03879 -0.00054 0.00000 0.00416 0.00427 -1.03452 D36 3.01914 -0.00042 0.00000 0.00095 0.00168 3.02083 D37 0.90403 0.00026 0.00000 0.01262 0.01289 0.91692 D38 3.12467 -0.00050 0.00000 0.00182 0.00166 3.12633 D39 0.89941 -0.00039 0.00000 -0.00138 -0.00092 0.89849 D40 -1.21570 0.00030 0.00000 0.01028 0.01029 -1.20541 D41 1.07787 -0.00022 0.00000 0.00313 0.00291 1.08078 D42 -1.14738 -0.00010 0.00000 -0.00008 0.00033 -1.14706 D43 3.02069 0.00058 0.00000 0.01159 0.01153 3.03223 D44 0.45086 0.00008 0.00000 0.06173 0.06149 0.51235 D45 2.59422 0.00029 0.00000 0.07211 0.07257 2.66679 D46 -1.66649 0.00010 0.00000 0.06672 0.06693 -1.59956 D47 -1.29996 0.00032 0.00000 0.06378 0.06384 -1.23612 D48 0.84339 0.00053 0.00000 0.07416 0.07493 0.91832 D49 2.86588 0.00034 0.00000 0.06877 0.06928 2.93516 D50 -3.06044 0.00015 0.00000 0.05277 0.05272 -3.00771 D51 -0.91709 0.00036 0.00000 0.06315 0.06381 -0.85328 D52 1.10540 0.00017 0.00000 0.05777 0.05816 1.16356 D53 0.05160 -0.00006 0.00000 -0.01643 -0.01651 0.03509 D54 1.80980 -0.00037 0.00000 -0.01255 -0.01285 1.79696 D55 -1.81300 -0.00062 0.00000 -0.03076 -0.03097 -1.84397 D56 -1.74631 0.00028 0.00000 0.00071 0.00084 -1.74546 D57 0.01190 -0.00004 0.00000 0.00459 0.00451 0.01640 D58 2.67228 -0.00029 0.00000 -0.01362 -0.01362 2.65866 D59 1.87444 0.00059 0.00000 0.01151 0.01160 1.88604 D60 -2.65054 0.00027 0.00000 0.01540 0.01526 -2.63528 D61 0.00984 0.00002 0.00000 -0.00281 -0.00286 0.00698 D62 1.94530 0.00017 0.00000 0.00029 0.00035 1.94566 D63 -1.19853 0.00006 0.00000 -0.00637 -0.00633 -1.20485 D64 -2.69974 0.00011 0.00000 0.00458 0.00459 -2.69514 D65 0.43962 0.00000 0.00000 -0.00207 -0.00209 0.43753 D66 -0.00814 -0.00014 0.00000 -0.00323 -0.00321 -0.01135 D67 3.13121 -0.00025 0.00000 -0.00989 -0.00989 3.12132 D68 0.75073 0.00002 0.00000 -0.03787 -0.03835 0.71238 D69 -1.16389 0.00006 0.00000 -0.04693 -0.04727 -1.21117 D70 2.52015 0.00002 0.00000 -0.03044 -0.03081 2.48934 D71 -1.94883 -0.00036 0.00000 -0.00558 -0.00560 -1.95443 D72 1.19897 -0.00026 0.00000 -0.00040 -0.00042 1.19855 D73 -0.00854 0.00012 0.00000 0.00803 0.00809 -0.00045 D74 3.13926 0.00022 0.00000 0.01321 0.01328 -3.13065 D75 2.68250 0.00005 0.00000 -0.00463 -0.00472 2.67778 D76 -0.45289 0.00015 0.00000 0.00055 0.00047 -0.45242 D77 -0.50551 0.00053 0.00000 0.08200 0.08174 -0.42377 D78 0.15553 -0.00016 0.00000 -0.09088 -0.09097 0.06455 D79 -2.00256 0.00050 0.00000 -0.08949 -0.08905 -2.09162 D80 2.26058 -0.00004 0.00000 -0.09946 -0.09937 2.16121 D81 2.32409 -0.00030 0.00000 -0.09537 -0.09557 2.22852 D82 0.16600 0.00036 0.00000 -0.09398 -0.09364 0.07235 D83 -1.85405 -0.00017 0.00000 -0.10395 -0.10396 -1.95801 D84 -1.91848 -0.00061 0.00000 -0.10315 -0.10317 -2.02165 D85 2.20661 0.00005 0.00000 -0.10176 -0.10125 2.10537 D86 0.18657 -0.00049 0.00000 -0.11173 -0.11156 0.07500 D87 0.00276 0.00021 0.00000 0.00827 0.00829 0.01105 D88 -3.13706 0.00030 0.00000 0.01354 0.01357 -3.12349 D89 0.00342 -0.00021 0.00000 -0.01006 -0.01010 -0.00668 D90 3.14010 -0.00029 0.00000 -0.01416 -0.01420 3.12589 D91 -0.47749 -0.00021 0.00000 -0.06474 -0.06254 -0.54003 D92 1.71161 -0.00055 0.00000 -0.05977 -0.05860 1.65301 D93 -2.51852 -0.00012 0.00000 -0.05305 -0.05140 -2.56992 Item Value Threshold Converged? Maximum Force 0.002021 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.170394 0.001800 NO RMS Displacement 0.032659 0.001200 NO Predicted change in Energy=-4.968449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945513 0.726552 1.394599 2 6 0 -1.306572 1.398138 0.228308 3 6 0 -1.388216 -1.315143 0.223106 4 6 0 -0.994593 -0.669774 1.393015 5 1 0 -0.482099 1.265727 2.234739 6 1 0 -0.578252 -1.241122 2.236696 7 6 0 0.329901 0.691513 -0.994554 8 1 0 -0.034513 1.325216 -1.806972 9 6 0 0.313783 -0.716864 -0.969914 10 1 0 -0.051408 -1.373592 -1.763951 11 1 0 -1.270734 -2.407403 0.131237 12 1 0 -1.112018 2.478699 0.130592 13 6 0 -2.378678 0.836743 -0.641614 14 1 0 -2.288656 1.246851 -1.682211 15 1 0 -3.363899 1.203062 -0.237005 16 8 0 2.110708 -0.008510 0.386716 17 6 0 1.471289 1.129207 -0.144556 18 8 0 1.947791 2.209551 0.164825 19 6 0 1.439772 -1.149496 -0.096333 20 8 0 1.884956 -2.228316 0.260946 21 6 0 -2.392059 -0.685282 -0.681926 22 1 0 -2.232673 -1.038626 -1.735749 23 1 0 -3.409421 -1.054599 -0.372371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393422 0.000000 3 C 2.395183 2.714514 0.000000 4 C 1.397189 2.393769 1.392884 0.000000 5 H 1.100590 2.173258 3.395380 2.171938 0.000000 6 H 2.171578 3.395551 2.171651 1.100717 2.508693 7 C 2.708498 2.161656 2.908829 3.050880 3.378965 8 H 3.382067 2.401212 3.595167 3.891228 4.066854 9 C 3.043057 2.921390 2.162876 2.701388 3.851480 10 H 3.896982 3.636897 2.395593 3.369183 4.810512 11 H 3.394632 3.806947 1.102394 2.165107 4.305641 12 H 2.166901 1.102276 3.805008 3.394169 2.509090 13 C 2.492442 1.490416 2.521779 2.885307 3.471951 14 H 3.397280 2.153477 3.317355 3.847735 4.313526 15 H 2.955974 2.118294 3.233633 3.431922 3.797132 16 O 3.301004 3.698858 3.738519 3.330585 3.429507 17 C 2.893452 2.815646 3.779787 3.417752 3.081462 18 O 3.476038 3.354593 4.853432 4.296113 3.328620 19 C 3.381127 3.760084 2.850788 2.893859 3.867918 20 O 4.245935 4.830950 3.398377 3.464453 4.659093 21 C 2.897883 2.519414 1.491144 2.501706 3.995162 22 H 3.817291 3.263894 2.150972 3.384975 4.913179 23 H 3.516464 3.286138 2.123145 3.015969 4.555233 6 7 8 9 10 6 H 0.000000 7 C 3.873087 0.000000 8 H 4.820062 1.092886 0.000000 9 C 3.369410 1.408684 2.234293 0.000000 10 H 4.037362 2.236521 2.699204 1.093230 0.000000 11 H 2.504536 3.665067 4.383758 2.565375 2.479366 12 H 4.307860 2.557170 2.499139 3.668194 4.422028 13 C 3.980418 2.735335 2.663039 3.125831 3.400207 14 H 4.947053 2.763714 2.258953 3.337100 3.446547 15 H 4.455678 3.805223 3.683006 4.212911 4.465793 16 O 3.488878 2.359918 3.345603 2.360328 3.341191 17 C 3.935663 1.488906 2.251552 2.330024 3.347394 18 O 4.751915 2.503232 2.932501 3.538576 4.533860 19 C 3.086072 2.329792 3.350224 1.489351 2.248286 20 O 3.308404 3.538344 4.537426 2.503615 2.929209 21 C 3.480979 3.066328 3.296339 2.721308 2.668932 22 H 4.307950 3.179549 3.228735 2.678520 2.207015 23 H 3.854548 4.173553 4.371682 3.785943 3.648904 11 12 13 14 15 11 H 0.000000 12 H 4.888679 0.000000 13 C 3.514160 2.212860 0.000000 14 H 4.204561 2.487606 1.122112 0.000000 15 H 4.189558 2.614067 1.126304 1.801857 0.000000 16 O 4.153806 4.078942 4.682573 5.021035 5.641653 17 C 4.483565 2.927509 3.892923 4.063916 4.836636 18 O 5.628170 3.071814 4.610127 4.720786 5.421120 19 C 2.996825 4.441501 4.338553 4.707300 5.350661 20 O 3.163427 5.581652 5.328018 5.768161 6.290691 21 C 2.210046 3.508485 1.522618 2.178164 2.169855 22 H 2.506893 4.136505 2.176111 2.286789 2.924222 23 H 2.580248 4.244435 2.170737 2.875494 2.262173 16 17 18 19 20 16 O 0.000000 17 C 1.409079 0.000000 18 O 2.235078 1.220621 0.000000 19 C 1.409021 2.279431 3.407270 0.000000 20 O 2.234798 3.407126 4.439353 1.220528 0.000000 21 C 4.677064 4.301929 5.285011 3.904017 4.643578 22 H 4.942767 4.577197 5.624866 4.023286 4.728321 23 H 5.669421 5.351844 6.296266 4.857970 5.459773 21 22 23 21 C 0.000000 22 H 1.122852 0.000000 23 H 1.125719 1.801052 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837326 -0.663890 1.447917 2 6 0 1.292648 -1.347514 0.322322 3 6 0 1.316958 1.366409 0.271167 4 6 0 0.856806 0.732944 1.423169 5 1 0 0.328217 -1.198543 2.264159 6 1 0 0.370873 1.309483 2.225073 7 6 0 -0.269558 -0.699324 -1.023826 8 1 0 0.163735 -1.338810 -1.796946 9 6 0 -0.285029 0.709276 -1.024922 10 1 0 0.120425 1.360036 -1.804197 11 1 0 1.183027 2.453980 0.150649 12 1 0 1.128285 -2.433716 0.231975 13 6 0 2.410441 -0.777507 -0.482022 14 1 0 2.401606 -1.207686 -1.518364 15 1 0 3.372726 -1.114475 -0.003462 16 8 0 -2.156412 -0.015385 0.217632 17 6 0 -1.457687 -1.147585 -0.246490 18 8 0 -1.931528 -2.232774 0.049744 19 6 0 -1.477875 1.131746 -0.239553 20 8 0 -1.969548 2.206388 0.065554 21 6 0 2.394343 0.743496 -0.550254 22 1 0 2.301071 1.074671 -1.619096 23 1 0 3.379700 1.140923 -0.178276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581176 0.8574614 0.6505318 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5882419089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001024 0.000205 0.002679 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514358257540E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9989 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 0.000047023 0.000107332 -0.000174155 2 6 0.000022317 -0.000027054 0.000226958 3 6 -0.000029293 0.000137289 -0.000244147 4 6 -0.000132451 -0.000094696 0.000050395 5 1 -0.000031880 0.000003117 -0.000009460 6 1 -0.000025945 -0.000002123 -0.000012428 7 6 0.000069148 -0.000093899 -0.000155146 8 1 0.000001053 0.000003912 0.000013107 9 6 -0.000196343 -0.000002214 -0.000173360 10 1 0.000001714 0.000207754 0.000009138 11 1 0.000119074 0.000007223 -0.000016066 12 1 -0.000060101 0.000022373 0.000076400 13 6 0.000091217 0.000066725 0.000110495 14 1 0.000166346 -0.000020589 -0.000009012 15 1 -0.000056151 0.000062181 -0.000182398 16 8 -0.000029019 0.000001844 -0.000013046 17 6 0.000017841 -0.000082892 0.000120233 18 8 -0.000002393 -0.000041502 -0.000003523 19 6 0.000078400 0.000106668 0.000112635 20 8 0.000000942 0.000027107 -0.000007327 21 6 0.000252617 -0.000232543 0.000049866 22 1 -0.000281936 -0.000267855 0.000085105 23 1 -0.000022181 0.000111841 0.000145739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281936 RMS 0.000110546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205212 RMS 0.000048543 Search for a saddle point. Step number 15 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 5 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06402 0.00077 0.00308 0.00814 0.00939 Eigenvalues --- 0.01002 0.01134 0.01209 0.01275 0.01742 Eigenvalues --- 0.01819 0.02116 0.02203 0.02380 0.02586 Eigenvalues --- 0.03069 0.03421 0.03742 0.03906 0.03939 Eigenvalues --- 0.04039 0.04142 0.04492 0.04659 0.04743 Eigenvalues --- 0.04922 0.05215 0.05572 0.06046 0.08659 Eigenvalues --- 0.08880 0.09451 0.09691 0.10425 0.11712 Eigenvalues --- 0.12592 0.14576 0.16093 0.16248 0.26630 Eigenvalues --- 0.30414 0.31820 0.32254 0.35690 0.36315 Eigenvalues --- 0.37095 0.37360 0.39685 0.39989 0.40786 Eigenvalues --- 0.41700 0.42810 0.43492 0.44231 0.45090 Eigenvalues --- 0.50156 0.50685 0.52893 0.59429 0.70203 Eigenvalues --- 0.79365 1.19599 1.20894 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D34 D33 1 0.57324 0.53864 -0.13211 0.13089 0.12720 D44 D6 R1 D3 D58 1 -0.12546 -0.12523 -0.12314 -0.12280 0.12235 RFO step: Lambda0=1.184252767D-08 Lambda=-1.58209348D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03351997 RMS(Int)= 0.00082973 Iteration 2 RMS(Cart)= 0.00101038 RMS(Int)= 0.00027158 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00027158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63319 -0.00019 0.00000 -0.00054 -0.00032 2.63286 R2 2.64030 0.00005 0.00000 -0.00015 0.00017 2.64047 R3 2.07981 -0.00002 0.00000 -0.00006 -0.00006 2.07976 R4 4.08494 0.00003 0.00000 -0.00183 -0.00197 4.08297 R5 2.08300 0.00000 0.00000 0.00032 0.00032 2.08332 R6 2.81648 -0.00003 0.00000 0.00052 0.00048 2.81696 R7 2.63217 -0.00003 0.00000 0.00055 0.00063 2.63280 R8 4.08724 -0.00003 0.00000 -0.00108 -0.00137 4.08587 R9 2.08322 0.00001 0.00000 0.00005 0.00005 2.08328 R10 2.81785 -0.00021 0.00000 -0.00026 -0.00051 2.81734 R11 2.08005 -0.00002 0.00000 -0.00040 -0.00040 2.07966 R12 2.06526 -0.00001 0.00000 -0.00004 -0.00004 2.06522 R13 2.66203 -0.00009 0.00000 0.00040 0.00020 2.66222 R14 2.81362 0.00006 0.00000 0.00184 0.00183 2.81545 R15 2.06591 -0.00009 0.00000 -0.00111 -0.00114 2.06476 R16 2.81447 0.00010 0.00000 0.00020 0.00022 2.81468 R17 4.17065 -0.00002 0.00000 0.02647 0.02683 4.19749 R18 2.12048 0.00001 0.00000 0.00056 0.00056 2.12104 R19 2.12841 0.00000 0.00000 -0.00022 -0.00022 2.12819 R20 2.87733 0.00015 0.00000 0.00111 0.00100 2.87833 R21 2.66277 -0.00010 0.00000 -0.00106 -0.00107 2.66171 R22 2.66266 -0.00009 0.00000 -0.00074 -0.00074 2.66192 R23 2.30664 -0.00004 0.00000 -0.00012 -0.00012 2.30652 R24 2.30646 -0.00003 0.00000 0.00013 0.00013 2.30660 R25 2.12188 -0.00004 0.00000 -0.00082 -0.00063 2.12126 R26 2.12730 0.00002 0.00000 0.00108 0.00108 2.12838 A1 2.06192 0.00000 0.00000 0.00155 0.00139 2.06331 A2 2.10821 -0.00001 0.00000 -0.00181 -0.00173 2.10648 A3 2.10047 0.00001 0.00000 0.00051 0.00059 2.10106 A4 1.69087 0.00004 0.00000 0.00069 0.00102 1.69188 A5 2.09548 -0.00001 0.00000 -0.00285 -0.00281 2.09267 A6 2.08677 -0.00001 0.00000 0.00610 0.00600 2.09278 A7 1.70791 0.00003 0.00000 0.00374 0.00385 1.71176 A8 1.66217 -0.00006 0.00000 -0.00709 -0.00771 1.65446 A9 2.03138 0.00002 0.00000 -0.00220 -0.00208 2.02930 A10 1.68378 0.00001 0.00000 0.01026 0.01060 1.69438 A11 2.09319 -0.00002 0.00000 -0.00007 0.00002 2.09321 A12 2.09938 0.00000 0.00000 -0.00717 -0.00731 2.09207 A13 1.71554 0.00000 0.00000 -0.00416 -0.00397 1.71157 A14 1.64901 0.00002 0.00000 0.00306 0.00236 1.65137 A15 2.02604 0.00002 0.00000 0.00360 0.00368 2.02972 A16 2.06454 0.00002 0.00000 -0.00174 -0.00204 2.06250 A17 2.09971 0.00000 0.00000 0.00096 0.00111 2.10081 A18 2.10618 -0.00002 0.00000 0.00127 0.00143 2.10761 A19 1.54935 0.00001 0.00000 -0.00056 -0.00051 1.54884 A20 1.88416 0.00001 0.00000 -0.00852 -0.00905 1.87511 A21 1.73280 -0.00005 0.00000 0.01060 0.01102 1.74382 A22 2.20050 0.00000 0.00000 0.00181 0.00187 2.20237 A23 2.10544 0.00001 0.00000 -0.00132 -0.00139 2.10405 A24 1.86784 0.00000 0.00000 -0.00086 -0.00081 1.86703 A25 1.87047 0.00002 0.00000 0.00964 0.00935 1.87981 A26 1.54239 -0.00001 0.00000 0.00693 0.00678 1.54917 A27 1.76302 -0.00001 0.00000 -0.02682 -0.02643 1.73659 A28 2.20397 0.00004 0.00000 -0.00372 -0.00382 2.20015 A29 1.86714 -0.00006 0.00000 -0.00012 -0.00016 1.86698 A30 2.09911 0.00003 0.00000 0.00796 0.00817 2.10727 A31 1.80256 0.00003 0.00000 0.03079 0.02940 1.83196 A32 1.92400 -0.00002 0.00000 -0.00220 -0.00211 1.92189 A33 1.87239 0.00001 0.00000 0.00252 0.00293 1.87532 A34 1.98046 0.00002 0.00000 0.00261 0.00180 1.98225 A35 1.85923 -0.00001 0.00000 -0.00223 -0.00236 1.85687 A36 1.91930 0.00001 0.00000 0.00028 0.00063 1.91993 A37 1.90386 -0.00001 0.00000 -0.00124 -0.00111 1.90275 A38 1.88440 -0.00004 0.00000 -0.00021 -0.00024 1.88416 A39 1.90261 0.00005 0.00000 0.00056 0.00052 1.90313 A40 2.35202 -0.00001 0.00000 -0.00024 -0.00022 2.35180 A41 2.02853 -0.00004 0.00000 -0.00033 -0.00031 2.02822 A42 1.90271 0.00006 0.00000 0.00071 0.00071 1.90343 A43 2.35211 -0.00002 0.00000 -0.00051 -0.00051 2.35160 A44 2.02831 -0.00004 0.00000 -0.00018 -0.00018 2.02813 A45 1.98259 -0.00004 0.00000 -0.00107 -0.00163 1.98095 A46 1.91893 0.00002 0.00000 0.00026 -0.00010 1.91883 A47 1.87856 0.00002 0.00000 -0.00140 -0.00107 1.87749 A48 1.91576 0.00004 0.00000 0.00598 0.00653 1.92229 A49 1.90562 -0.00001 0.00000 -0.00285 -0.00286 1.90277 A50 1.85785 -0.00003 0.00000 -0.00116 -0.00108 1.85677 A51 1.77220 -0.00005 0.00000 -0.02483 -0.02609 1.74611 D1 -1.15048 0.00004 0.00000 0.00015 0.00048 -1.15000 D2 -2.95223 -0.00001 0.00000 -0.00397 -0.00398 -2.95621 D3 0.59531 -0.00001 0.00000 -0.00638 -0.00662 0.58869 D4 1.82188 0.00004 0.00000 0.00189 0.00220 1.82408 D5 0.02014 -0.00001 0.00000 -0.00222 -0.00226 0.01788 D6 -2.71551 -0.00001 0.00000 -0.00464 -0.00490 -2.72041 D7 0.01116 0.00000 0.00000 -0.01118 -0.01119 -0.00002 D8 2.98298 -0.00002 0.00000 -0.00779 -0.00781 2.97517 D9 -2.96198 0.00000 0.00000 -0.01268 -0.01267 -2.97465 D10 0.00984 -0.00002 0.00000 -0.00929 -0.00929 0.00055 D11 -3.07909 0.00000 0.00000 0.03695 0.03681 -3.04228 D12 0.97440 -0.00001 0.00000 0.03713 0.03699 1.01139 D13 -0.96972 0.00001 0.00000 0.03627 0.03614 -0.93359 D14 -0.95441 0.00000 0.00000 0.03501 0.03503 -0.91938 D15 3.09909 -0.00001 0.00000 0.03519 0.03520 3.13429 D16 1.15496 0.00001 0.00000 0.03434 0.03435 1.18931 D17 1.09800 0.00002 0.00000 0.03196 0.03199 1.12998 D18 -1.13169 0.00001 0.00000 0.03214 0.03216 -1.09953 D19 -3.07582 0.00003 0.00000 0.03129 0.03131 -3.04451 D20 -2.77161 0.00003 0.00000 0.04952 0.04974 -2.72187 D21 1.49388 0.00005 0.00000 0.05191 0.05200 1.54588 D22 -0.61020 0.00004 0.00000 0.05011 0.05026 -0.55994 D23 -1.00938 0.00003 0.00000 0.04734 0.04751 -0.96187 D24 -3.02708 0.00005 0.00000 0.04973 0.04978 -2.97731 D25 1.15203 0.00004 0.00000 0.04794 0.04803 1.20006 D26 0.76143 0.00004 0.00000 0.04743 0.04745 0.80888 D27 -1.25627 0.00005 0.00000 0.04982 0.04971 -1.20656 D28 2.92284 0.00004 0.00000 0.04802 0.04797 2.97081 D29 1.15064 -0.00003 0.00000 -0.00586 -0.00627 1.14437 D30 -1.82052 -0.00001 0.00000 -0.00923 -0.00963 -1.83015 D31 2.95643 -0.00003 0.00000 -0.00444 -0.00439 2.95205 D32 -0.01473 -0.00002 0.00000 -0.00781 -0.00774 -0.02247 D33 -0.57814 -0.00005 0.00000 -0.01422 -0.01390 -0.59204 D34 2.73388 -0.00004 0.00000 -0.01759 -0.01725 2.71663 D35 -1.03452 0.00004 0.00000 0.04090 0.04112 -0.99339 D36 3.02083 0.00000 0.00000 0.04035 0.04068 3.06151 D37 0.91692 -0.00002 0.00000 0.03296 0.03311 0.95003 D38 3.12633 0.00007 0.00000 0.03942 0.03944 -3.11741 D39 0.89849 0.00003 0.00000 0.03888 0.03900 0.93749 D40 -1.20541 0.00000 0.00000 0.03148 0.03143 -1.17399 D41 1.08078 0.00005 0.00000 0.03579 0.03585 1.11664 D42 -1.14706 0.00001 0.00000 0.03525 0.03541 -1.11165 D43 3.03223 -0.00002 0.00000 0.02785 0.02783 3.06006 D44 0.51235 0.00006 0.00000 0.05725 0.05704 0.56940 D45 2.66679 0.00010 0.00000 0.06452 0.06434 2.73113 D46 -1.59956 0.00008 0.00000 0.06250 0.06242 -1.53714 D47 -1.23612 0.00004 0.00000 0.04468 0.04459 -1.19153 D48 0.91832 0.00007 0.00000 0.05195 0.05189 0.97021 D49 2.93516 0.00006 0.00000 0.04993 0.04997 2.98513 D50 -3.00771 0.00003 0.00000 0.04715 0.04719 -2.96053 D51 -0.85328 0.00007 0.00000 0.05442 0.05449 -0.79879 D52 1.16356 0.00005 0.00000 0.05240 0.05256 1.21612 D53 0.03509 0.00001 0.00000 -0.04515 -0.04521 -0.01012 D54 1.79696 0.00003 0.00000 -0.02991 -0.03046 1.76650 D55 -1.84397 0.00004 0.00000 -0.01890 -0.01923 -1.86320 D56 -1.74546 -0.00001 0.00000 -0.03835 -0.03808 -1.78354 D57 0.01640 0.00000 0.00000 -0.02311 -0.02333 -0.00693 D58 2.65866 0.00001 0.00000 -0.01211 -0.01210 2.64656 D59 1.88604 -0.00004 0.00000 -0.03705 -0.03685 1.84919 D60 -2.63528 -0.00003 0.00000 -0.02181 -0.02210 -2.65738 D61 0.00698 -0.00002 0.00000 -0.01080 -0.01087 -0.00389 D62 1.94566 0.00000 0.00000 0.00349 0.00320 1.94885 D63 -1.20485 0.00000 0.00000 0.00223 0.00197 -1.20289 D64 -2.69514 -0.00001 0.00000 0.00898 0.00897 -2.68617 D65 0.43753 -0.00001 0.00000 0.00772 0.00774 0.44528 D66 -0.01135 0.00002 0.00000 0.00881 0.00892 -0.00243 D67 3.12132 0.00001 0.00000 0.00755 0.00769 3.12901 D68 0.71238 -0.00006 0.00000 -0.04228 -0.04307 0.66931 D69 -1.21117 -0.00008 0.00000 -0.05892 -0.05916 -1.27033 D70 2.48934 -0.00007 0.00000 -0.06860 -0.06907 2.42027 D71 -1.95443 0.00001 0.00000 0.00984 0.00992 -1.94451 D72 1.19855 0.00000 0.00000 0.00759 0.00760 1.20615 D73 -0.00045 0.00001 0.00000 0.00945 0.00946 0.00901 D74 -3.13065 0.00000 0.00000 0.00719 0.00714 -3.12351 D75 2.67778 0.00003 0.00000 0.01584 0.01604 2.69382 D76 -0.45242 0.00001 0.00000 0.01359 0.01372 -0.43870 D77 -0.42377 0.00007 0.00000 0.09025 0.09005 -0.33372 D78 0.06455 -0.00007 0.00000 -0.07033 -0.07028 -0.00572 D79 -2.09162 -0.00009 0.00000 -0.07447 -0.07396 -2.16557 D80 2.16121 -0.00007 0.00000 -0.07482 -0.07471 2.08650 D81 2.22852 -0.00008 0.00000 -0.07109 -0.07124 2.15728 D82 0.07235 -0.00010 0.00000 -0.07523 -0.07493 -0.00257 D83 -1.95801 -0.00008 0.00000 -0.07559 -0.07568 -2.03369 D84 -2.02165 -0.00009 0.00000 -0.07434 -0.07437 -2.09602 D85 2.10537 -0.00011 0.00000 -0.07848 -0.07805 2.02732 D86 0.07500 -0.00009 0.00000 -0.07884 -0.07881 -0.00380 D87 0.01105 -0.00001 0.00000 -0.00285 -0.00295 0.00809 D88 -3.12349 0.00000 0.00000 -0.00185 -0.00198 -3.12547 D89 -0.00668 0.00000 0.00000 -0.00390 -0.00384 -0.01053 D90 3.12589 0.00001 0.00000 -0.00212 -0.00201 3.12389 D91 -0.54003 -0.00008 0.00000 -0.06189 -0.06128 -0.60130 D92 1.65301 -0.00009 0.00000 -0.05885 -0.05881 1.59420 D93 -2.56992 -0.00010 0.00000 -0.05974 -0.05937 -2.62929 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.145807 0.001800 NO RMS Displacement 0.033531 0.001200 NO Predicted change in Energy=-9.199829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954968 0.736823 1.393181 2 6 0 -1.316664 1.399107 0.221985 3 6 0 -1.368815 -1.314214 0.229742 4 6 0 -0.981728 -0.660191 1.397419 5 1 0 -0.508612 1.287552 2.235023 6 1 0 -0.557106 -1.222223 2.242956 7 6 0 0.338590 0.715032 -0.986494 8 1 0 -0.007412 1.371264 -1.788989 9 6 0 0.304467 -0.693336 -0.990721 10 1 0 -0.078820 -1.324972 -1.795679 11 1 0 -1.231017 -2.404155 0.138219 12 1 0 -1.140330 2.483186 0.126779 13 6 0 -2.365881 0.820913 -0.665108 14 1 0 -2.234467 1.197089 -1.714402 15 1 0 -3.360869 1.210981 -0.309938 16 8 0 2.103034 -0.036441 0.390068 17 6 0 1.477063 1.119886 -0.114889 18 8 0 1.960112 2.187343 0.227111 19 6 0 1.424957 -1.157944 -0.126342 20 8 0 1.859808 -2.249709 0.203533 21 6 0 -2.398411 -0.701867 -0.657763 22 1 0 -2.286238 -1.095884 -1.702857 23 1 0 -3.407797 -1.045707 -0.295213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393250 0.000000 3 C 2.394079 2.713834 0.000000 4 C 1.397277 2.394690 1.393217 0.000000 5 H 1.100560 2.172030 3.395627 2.172354 0.000000 6 H 2.172159 3.395973 2.172640 1.100508 2.510256 7 C 2.708620 2.160612 2.917586 3.052462 3.379897 8 H 3.380323 2.399777 3.624981 3.902473 4.055969 9 C 3.051970 2.911536 2.162150 2.712676 3.871749 10 H 3.897109 3.608854 2.401361 3.384236 4.822505 11 H 3.393652 3.805149 1.102423 2.165442 4.306640 12 H 2.165160 1.102445 3.805661 3.394187 2.504656 13 C 2.496858 1.490670 2.520648 2.891983 3.475335 14 H 3.392055 2.152386 3.291762 3.834355 4.310999 15 H 2.985599 2.120638 3.261310 3.475150 3.823357 16 O 3.309917 3.712598 3.702991 3.304478 3.460854 17 C 2.887177 2.827784 3.760670 3.391372 3.081088 18 O 3.458529 3.370253 4.831425 4.258227 3.306953 19 C 3.400461 3.765147 2.820706 2.891667 3.910906 20 O 4.272891 4.837786 3.361524 3.467890 4.716840 21 C 2.891319 2.521552 1.490873 2.496498 3.987146 22 H 3.836215 3.296979 2.150412 3.391650 4.934330 23 H 3.470513 3.258443 2.122527 2.983193 4.500163 6 7 8 9 10 6 H 0.000000 7 C 3.870992 0.000000 8 H 4.825445 1.092866 0.000000 9 C 3.388023 1.408788 2.235413 0.000000 10 H 4.068156 2.233971 2.697189 1.092625 0.000000 11 H 2.506199 3.668511 4.411930 2.561077 2.496429 12 H 4.306787 2.559873 2.487980 3.664224 4.395989 13 C 3.987845 2.725557 2.669901 3.087026 3.333716 14 H 4.932271 2.717141 2.235101 3.247092 3.318767 15 H 4.505424 3.793375 3.668645 4.186236 4.405715 16 O 3.451900 2.360698 3.344234 2.360706 3.346384 17 C 3.896505 1.489874 2.251548 2.330202 3.350098 18 O 4.693098 2.503971 2.932882 3.538727 4.537100 19 C 3.089705 2.329827 3.348577 1.489467 2.252983 20 O 3.325124 3.538355 4.535206 2.503523 2.934326 21 C 3.474960 3.099490 3.360717 2.723321 2.657746 22 H 4.309907 3.268381 3.359656 2.716787 2.221214 23 H 3.820982 4.196843 4.431222 3.793257 3.662168 11 12 13 14 15 11 H 0.000000 12 H 4.888196 0.000000 13 C 3.512024 2.211835 0.000000 14 H 4.172299 2.498225 1.122406 0.000000 15 H 4.219754 2.596155 1.126188 1.800414 0.000000 16 O 4.096997 4.115489 4.671151 4.976375 5.648035 17 C 4.451587 2.961037 3.893629 4.042260 4.842719 18 O 5.592232 3.116140 4.623570 4.727005 5.436409 19 C 2.945714 4.461233 4.310058 4.632441 5.343187 20 O 3.095370 5.604196 5.295253 5.685243 6.284544 21 C 2.212280 3.513238 1.523145 2.179311 2.169400 22 H 2.492915 4.179763 2.181142 2.293587 2.901152 23 H 2.602233 4.215753 2.169489 2.901885 2.257224 16 17 18 19 20 16 O 0.000000 17 C 1.408514 0.000000 18 O 2.234323 1.220559 0.000000 19 C 1.408629 2.278455 3.406210 0.000000 20 O 2.234392 3.406179 4.438248 1.220599 0.000000 21 C 4.669448 4.316572 5.303514 3.886973 4.611949 22 H 4.976792 4.646904 5.704020 4.032644 4.706945 23 H 5.644243 5.346417 6.288075 4.837006 5.426420 21 22 23 21 C 0.000000 22 H 1.122521 0.000000 23 H 1.126290 1.800520 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845250 -0.710024 1.432486 2 6 0 1.301963 -1.359473 0.287595 3 6 0 1.296194 1.354286 0.306925 4 6 0 0.842171 0.687212 1.442676 5 1 0 0.352756 -1.273630 2.239351 6 1 0 0.347620 1.236552 2.258005 7 6 0 -0.278663 -0.704734 -1.031943 8 1 0 0.136452 -1.350079 -1.810124 9 6 0 -0.274045 0.704045 -1.029649 10 1 0 0.151259 1.347062 -1.803906 11 1 0 1.142181 2.441510 0.209155 12 1 0 1.155637 -2.446562 0.177093 13 6 0 2.398293 -0.755647 -0.522066 14 1 0 2.348646 -1.129864 -1.579087 15 1 0 3.373974 -1.126454 -0.099160 16 8 0 -2.150630 0.003750 0.219731 17 6 0 -1.466583 -1.137051 -0.243481 18 8 0 -1.949769 -2.215836 0.060691 19 6 0 -1.461865 1.141399 -0.244591 20 8 0 -1.941683 2.222404 0.057179 21 6 0 2.398099 0.767433 -0.508006 22 1 0 2.351099 1.163618 -1.557235 23 1 0 3.372140 1.130636 -0.074582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568460 0.8601929 0.6525696 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7584832587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006464 0.000183 0.001829 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514910982910E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9989 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 -0.000023811 -0.000418737 0.000116903 2 6 -0.000028013 0.000049623 -0.000338353 3 6 -0.000342908 -0.000010071 -0.000279107 4 6 0.000038381 0.000539900 -0.000037747 5 1 0.000073543 -0.000050772 0.000045898 6 1 0.000138608 -0.000002873 -0.000013696 7 6 -0.000121411 0.000010342 0.000864975 8 1 0.000038399 -0.000005580 -0.000003518 9 6 0.000279117 0.000232956 0.000686707 10 1 0.000244135 -0.000237866 -0.000077424 11 1 -0.000013420 0.000039271 -0.000064708 12 1 0.000005013 -0.000040272 -0.000099791 13 6 -0.000218743 -0.000079445 -0.000059966 14 1 0.000101364 -0.000089605 0.000010657 15 1 0.000011862 0.000025823 0.000018303 16 8 0.000060771 -0.000009723 0.000064961 17 6 -0.000173338 0.000266304 -0.000549105 18 8 -0.000007661 0.000110662 -0.000009469 19 6 -0.000247934 -0.000438092 -0.000388299 20 8 0.000005567 -0.000088380 -0.000001715 21 6 0.000116901 -0.000118901 0.000102685 22 1 -0.000136176 0.000369157 -0.000067076 23 1 0.000199754 -0.000053721 0.000078886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864975 RMS 0.000225017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388104 RMS 0.000098451 Search for a saddle point. Step number 16 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 5 6 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06414 0.00105 0.00242 0.00842 0.00952 Eigenvalues --- 0.01022 0.01170 0.01214 0.01285 0.01764 Eigenvalues --- 0.01813 0.02214 0.02225 0.02379 0.02594 Eigenvalues --- 0.03083 0.03425 0.03740 0.03917 0.03935 Eigenvalues --- 0.04044 0.04140 0.04491 0.04673 0.04732 Eigenvalues --- 0.04918 0.05216 0.05578 0.06069 0.08659 Eigenvalues --- 0.08891 0.09467 0.09696 0.10435 0.11698 Eigenvalues --- 0.12575 0.14580 0.16083 0.16230 0.26627 Eigenvalues --- 0.30234 0.31820 0.32251 0.35681 0.36307 Eigenvalues --- 0.37084 0.37337 0.39680 0.39998 0.40771 Eigenvalues --- 0.41698 0.42796 0.43493 0.44224 0.45076 Eigenvalues --- 0.50143 0.50672 0.52893 0.59411 0.70200 Eigenvalues --- 0.79341 1.19599 1.20895 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D60 D33 1 0.57424 0.53757 0.13120 -0.12936 0.12672 D6 D44 D58 D3 R1 1 -0.12652 -0.12522 0.12460 -0.12338 -0.12260 RFO step: Lambda0=1.403473045D-06 Lambda=-3.05417707D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00624030 RMS(Int)= 0.00003487 Iteration 2 RMS(Cart)= 0.00003719 RMS(Int)= 0.00001383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 0.00019 0.00000 -0.00043 -0.00042 2.63244 R2 2.64047 -0.00035 0.00000 0.00003 0.00005 2.64052 R3 2.07976 0.00004 0.00000 0.00012 0.00012 2.07988 R4 4.08297 -0.00027 0.00000 0.00379 0.00380 4.08676 R5 2.08332 -0.00003 0.00000 -0.00014 -0.00014 2.08318 R6 2.81696 -0.00004 0.00000 -0.00024 -0.00025 2.81671 R7 2.63280 0.00012 0.00000 -0.00033 -0.00033 2.63247 R8 4.08587 -0.00015 0.00000 0.00038 0.00034 4.08621 R9 2.08328 -0.00004 0.00000 -0.00010 -0.00010 2.08318 R10 2.81734 -0.00026 0.00000 -0.00052 -0.00052 2.81682 R11 2.07966 0.00004 0.00000 0.00022 0.00022 2.07988 R12 2.06522 -0.00001 0.00000 0.00014 0.00014 2.06535 R13 2.66222 0.00000 0.00000 -0.00075 -0.00073 2.66149 R14 2.81545 -0.00039 0.00000 -0.00111 -0.00111 2.81434 R15 2.06476 0.00011 0.00000 0.00047 0.00048 2.06524 R16 2.81468 -0.00032 0.00000 -0.00041 -0.00041 2.81427 R17 4.19749 0.00016 0.00000 0.02207 0.02209 4.21958 R18 2.12104 -0.00003 0.00000 0.00008 0.00008 2.12112 R19 2.12819 0.00000 0.00000 -0.00012 -0.00012 2.12807 R20 2.87833 -0.00020 0.00000 -0.00030 -0.00032 2.87801 R21 2.66171 0.00029 0.00000 0.00090 0.00089 2.66260 R22 2.66192 0.00026 0.00000 0.00071 0.00070 2.66263 R23 2.30652 0.00009 0.00000 0.00000 0.00000 2.30652 R24 2.30660 0.00008 0.00000 -0.00007 -0.00007 2.30653 R25 2.12126 -0.00005 0.00000 -0.00005 -0.00004 2.12121 R26 2.12838 -0.00014 0.00000 -0.00035 -0.00035 2.12803 A1 2.06331 -0.00004 0.00000 -0.00006 -0.00006 2.06324 A2 2.10648 0.00009 0.00000 0.00075 0.00075 2.10723 A3 2.10106 -0.00005 0.00000 -0.00098 -0.00098 2.10008 A4 1.69188 -0.00012 0.00000 -0.00407 -0.00406 1.68783 A5 2.09267 0.00007 0.00000 0.00135 0.00135 2.09402 A6 2.09278 -0.00001 0.00000 0.00037 0.00037 2.09315 A7 1.71176 -0.00004 0.00000 -0.00040 -0.00039 1.71137 A8 1.65446 0.00012 0.00000 0.00114 0.00111 1.65558 A9 2.02930 -0.00004 0.00000 -0.00037 -0.00038 2.02891 A10 1.69438 -0.00013 0.00000 -0.00626 -0.00624 1.68814 A11 2.09321 0.00008 0.00000 0.00097 0.00097 2.09417 A12 2.09207 -0.00001 0.00000 0.00112 0.00112 2.09319 A13 1.71157 -0.00005 0.00000 -0.00024 -0.00024 1.71133 A14 1.65137 0.00013 0.00000 0.00425 0.00423 1.65560 A15 2.02972 -0.00004 0.00000 -0.00112 -0.00112 2.02860 A16 2.06250 0.00004 0.00000 0.00081 0.00079 2.06329 A17 2.10081 -0.00003 0.00000 -0.00080 -0.00079 2.10002 A18 2.10761 -0.00001 0.00000 -0.00039 -0.00039 2.10722 A19 1.54884 -0.00006 0.00000 -0.00238 -0.00238 1.54646 A20 1.87511 0.00004 0.00000 0.00243 0.00241 1.87752 A21 1.74382 0.00012 0.00000 0.00260 0.00261 1.74643 A22 2.20237 -0.00005 0.00000 -0.00070 -0.00068 2.20169 A23 2.10405 -0.00009 0.00000 -0.00098 -0.00099 2.10307 A24 1.86703 0.00009 0.00000 0.00051 0.00051 1.86754 A25 1.87981 -0.00006 0.00000 -0.00213 -0.00215 1.87766 A26 1.54917 0.00000 0.00000 -0.00239 -0.00240 1.54677 A27 1.73659 0.00008 0.00000 0.00933 0.00936 1.74595 A28 2.20015 -0.00006 0.00000 0.00148 0.00150 2.20165 A29 1.86698 0.00019 0.00000 0.00054 0.00053 1.86751 A30 2.10727 -0.00015 0.00000 -0.00414 -0.00415 2.10312 A31 1.83196 -0.00007 0.00000 -0.00608 -0.00612 1.82584 A32 1.92189 0.00003 0.00000 -0.00057 -0.00057 1.92132 A33 1.87532 -0.00002 0.00000 0.00016 0.00017 1.87549 A34 1.98225 -0.00004 0.00000 -0.00004 -0.00005 1.98220 A35 1.85687 0.00003 0.00000 0.00065 0.00065 1.85752 A36 1.91993 -0.00005 0.00000 -0.00110 -0.00110 1.91882 A37 1.90275 0.00006 0.00000 0.00102 0.00102 1.90377 A38 1.88416 0.00007 0.00000 0.00020 0.00020 1.88435 A39 1.90313 -0.00013 0.00000 -0.00049 -0.00048 1.90264 A40 2.35180 -0.00001 0.00000 0.00025 0.00025 2.35205 A41 2.02822 0.00014 0.00000 0.00023 0.00023 2.02845 A42 1.90343 -0.00022 0.00000 -0.00075 -0.00074 1.90268 A43 2.35160 0.00007 0.00000 0.00044 0.00043 2.35203 A44 2.02813 0.00015 0.00000 0.00031 0.00030 2.02843 A45 1.98095 0.00008 0.00000 0.00083 0.00084 1.98179 A46 1.91883 0.00006 0.00000 0.00314 0.00315 1.92198 A47 1.87749 -0.00009 0.00000 -0.00221 -0.00222 1.87527 A48 1.92229 -0.00014 0.00000 -0.00399 -0.00402 1.91827 A49 1.90277 0.00003 0.00000 0.00106 0.00106 1.90383 A50 1.85677 0.00006 0.00000 0.00124 0.00126 1.85803 A51 1.74611 -0.00003 0.00000 -0.00252 -0.00259 1.74352 D1 -1.15000 -0.00007 0.00000 -0.00023 -0.00022 -1.15022 D2 -2.95621 0.00003 0.00000 0.00241 0.00241 -2.95380 D3 0.58869 -0.00001 0.00000 -0.00127 -0.00128 0.58741 D4 1.82408 -0.00010 0.00000 -0.00234 -0.00233 1.82176 D5 0.01788 0.00000 0.00000 0.00030 0.00030 0.01818 D6 -2.72041 -0.00003 0.00000 -0.00338 -0.00339 -2.72379 D7 -0.00002 -0.00002 0.00000 -0.00008 -0.00007 -0.00009 D8 2.97517 -0.00003 0.00000 -0.00270 -0.00270 2.97248 D9 -2.97465 -0.00001 0.00000 0.00185 0.00186 -2.97279 D10 0.00055 -0.00002 0.00000 -0.00077 -0.00077 -0.00022 D11 -3.04228 -0.00001 0.00000 -0.00758 -0.00759 -3.04987 D12 1.01139 0.00006 0.00000 -0.00645 -0.00647 1.00492 D13 -0.93359 -0.00010 0.00000 -0.00883 -0.00884 -0.94243 D14 -0.91938 0.00002 0.00000 -0.00726 -0.00725 -0.92663 D15 3.13429 0.00009 0.00000 -0.00613 -0.00613 3.12815 D16 1.18931 -0.00007 0.00000 -0.00850 -0.00851 1.18080 D17 1.12998 0.00000 0.00000 -0.00748 -0.00749 1.12249 D18 -1.09953 0.00006 0.00000 -0.00635 -0.00637 -1.10590 D19 -3.04451 -0.00010 0.00000 -0.00872 -0.00874 -3.05325 D20 -2.72187 0.00008 0.00000 0.00025 0.00025 -2.72162 D21 1.54588 0.00004 0.00000 -0.00031 -0.00031 1.54557 D22 -0.55994 0.00000 0.00000 -0.00167 -0.00168 -0.56161 D23 -0.96187 0.00001 0.00000 -0.00375 -0.00375 -0.96562 D24 -2.97731 -0.00003 0.00000 -0.00431 -0.00431 -2.98162 D25 1.20006 -0.00006 0.00000 -0.00567 -0.00568 1.19438 D26 0.80888 0.00002 0.00000 -0.00369 -0.00369 0.80519 D27 -1.20656 -0.00002 0.00000 -0.00424 -0.00425 -1.21080 D28 2.97081 -0.00006 0.00000 -0.00561 -0.00561 2.96520 D29 1.14437 0.00011 0.00000 0.00590 0.00589 1.15026 D30 -1.83015 0.00012 0.00000 0.00857 0.00856 -1.82158 D31 2.95205 -0.00001 0.00000 0.00198 0.00197 2.95402 D32 -0.02247 0.00000 0.00000 0.00465 0.00465 -0.01782 D33 -0.59204 0.00005 0.00000 0.00444 0.00444 -0.58760 D34 2.71663 0.00006 0.00000 0.00710 0.00712 2.72375 D35 -0.99339 -0.00006 0.00000 -0.01030 -0.01028 -1.00367 D36 3.06151 0.00001 0.00000 -0.01049 -0.01049 3.05102 D37 0.95003 0.00016 0.00000 -0.00655 -0.00653 0.94350 D38 -3.11741 -0.00010 0.00000 -0.00972 -0.00972 -3.12713 D39 0.93749 -0.00003 0.00000 -0.00992 -0.00993 0.92756 D40 -1.17399 0.00012 0.00000 -0.00597 -0.00597 -1.17996 D41 1.11664 -0.00007 0.00000 -0.00939 -0.00938 1.10725 D42 -1.11165 0.00000 0.00000 -0.00958 -0.00960 -1.12125 D43 3.06006 0.00015 0.00000 -0.00564 -0.00564 3.05442 D44 0.56940 -0.00004 0.00000 -0.00711 -0.00711 0.56228 D45 2.73113 -0.00012 0.00000 -0.00932 -0.00935 2.72178 D46 -1.53714 -0.00006 0.00000 -0.00743 -0.00744 -1.54457 D47 -1.19153 0.00004 0.00000 -0.00256 -0.00257 -1.19410 D48 0.97021 -0.00004 0.00000 -0.00478 -0.00481 0.96540 D49 2.98513 0.00002 0.00000 -0.00288 -0.00289 2.98223 D50 -2.96053 0.00004 0.00000 -0.00430 -0.00429 -2.96482 D51 -0.79879 -0.00004 0.00000 -0.00651 -0.00653 -0.80533 D52 1.21612 0.00001 0.00000 -0.00462 -0.00461 1.21151 D53 -0.01012 0.00001 0.00000 0.00941 0.00942 -0.00070 D54 1.76650 -0.00007 0.00000 0.00522 0.00520 1.77170 D55 -1.86320 -0.00013 0.00000 -0.00046 -0.00047 -1.86367 D56 -1.78354 0.00007 0.00000 0.01092 0.01094 -1.77260 D57 -0.00693 0.00000 0.00000 0.00673 0.00672 -0.00020 D58 2.64656 -0.00007 0.00000 0.00105 0.00105 2.64761 D59 1.84919 0.00020 0.00000 0.01356 0.01357 1.86276 D60 -2.65738 0.00012 0.00000 0.00937 0.00936 -2.64802 D61 -0.00389 0.00006 0.00000 0.00369 0.00368 -0.00020 D62 1.94885 0.00005 0.00000 0.00054 0.00054 1.94939 D63 -1.20289 0.00006 0.00000 0.00045 0.00044 -1.20244 D64 -2.68617 0.00004 0.00000 -0.00091 -0.00091 -2.68708 D65 0.44528 0.00004 0.00000 -0.00101 -0.00101 0.44427 D66 -0.00243 -0.00007 0.00000 -0.00330 -0.00330 -0.00573 D67 3.12901 -0.00007 0.00000 -0.00340 -0.00339 3.12562 D68 0.66931 -0.00004 0.00000 0.00761 0.00756 0.67687 D69 -1.27033 0.00005 0.00000 0.01177 0.01175 -1.25858 D70 2.42027 0.00003 0.00000 0.01670 0.01666 2.43693 D71 -1.94451 -0.00005 0.00000 -0.00448 -0.00449 -1.94900 D72 1.20615 -0.00001 0.00000 -0.00332 -0.00334 1.20282 D73 0.00901 -0.00003 0.00000 -0.00294 -0.00294 0.00608 D74 -3.12351 0.00001 0.00000 -0.00178 -0.00178 -3.12529 D75 2.69382 -0.00007 0.00000 -0.00646 -0.00642 2.68740 D76 -0.43870 -0.00003 0.00000 -0.00530 -0.00527 -0.44397 D77 -0.33372 -0.00006 0.00000 -0.01765 -0.01763 -0.35135 D78 -0.00572 0.00001 0.00000 0.00529 0.00530 -0.00043 D79 -2.16557 -0.00002 0.00000 0.00361 0.00363 -2.16194 D80 2.08650 -0.00003 0.00000 0.00376 0.00377 2.09027 D81 2.15728 -0.00002 0.00000 0.00366 0.00366 2.16093 D82 -0.00257 -0.00005 0.00000 0.00198 0.00199 -0.00058 D83 -2.03369 -0.00006 0.00000 0.00213 0.00213 -2.03156 D84 -2.09602 0.00002 0.00000 0.00440 0.00440 -2.09162 D85 2.02732 -0.00001 0.00000 0.00273 0.00273 2.03005 D86 -0.00380 -0.00002 0.00000 0.00288 0.00287 -0.00093 D87 0.00809 0.00005 0.00000 0.00145 0.00145 0.00954 D88 -3.12547 0.00005 0.00000 0.00152 0.00152 -3.12395 D89 -0.01053 -0.00001 0.00000 0.00086 0.00086 -0.00966 D90 3.12389 -0.00005 0.00000 -0.00006 -0.00005 3.12384 D91 -0.60130 0.00011 0.00000 0.01165 0.01164 -0.58967 D92 1.59420 0.00015 0.00000 0.01212 0.01209 1.60629 D93 -2.62929 0.00015 0.00000 0.01198 0.01196 -2.61734 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.026521 0.001800 NO RMS Displacement 0.006247 0.001200 NO Predicted change in Energy=-1.463855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955011 0.733924 1.393011 2 6 0 -1.318600 1.399153 0.224337 3 6 0 -1.374615 -1.314832 0.226715 4 6 0 -0.983791 -0.663080 1.394209 5 1 0 -0.503889 1.281189 2.234654 6 1 0 -0.555358 -1.226968 2.236735 7 6 0 0.337568 0.710513 -0.983892 8 1 0 -0.012887 1.362303 -1.788171 9 6 0 0.307908 -0.697577 -0.983154 10 1 0 -0.069854 -1.334801 -1.786664 11 1 0 -1.240515 -2.404994 0.132991 12 1 0 -1.139462 2.482668 0.128792 13 6 0 -2.369533 0.824028 -0.662500 14 1 0 -2.239005 1.203177 -1.710877 15 1 0 -3.363771 1.213275 -0.304538 16 8 0 2.108646 -0.030409 0.388991 17 6 0 1.478759 1.122496 -0.120221 18 8 0 1.961798 2.192704 0.213076 19 6 0 1.430916 -1.156302 -0.119272 20 8 0 1.868717 -2.245552 0.214846 21 6 0 -2.401299 -0.698617 -0.661024 22 1 0 -2.287306 -1.084337 -1.708988 23 1 0 -3.410518 -1.045429 -0.301434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393028 0.000000 3 C 2.394517 2.714564 0.000000 4 C 1.397301 2.394474 1.393041 0.000000 5 H 1.100624 2.172336 3.395482 2.171828 0.000000 6 H 2.171794 3.395409 2.172344 1.100625 2.508686 7 C 2.705730 2.162622 2.915332 3.047640 3.375315 8 H 3.376741 2.399257 3.616783 3.895173 4.053490 9 C 3.048002 2.915448 2.162330 2.705833 3.863782 10 H 3.895312 3.616351 2.399270 3.377046 4.816926 11 H 3.394402 3.806045 1.102371 2.165835 4.306686 12 H 2.165728 1.102372 3.806033 3.394296 2.506424 13 C 2.496821 1.490539 2.520969 2.891682 3.476079 14 H 3.391601 2.151883 3.292689 3.834062 4.310908 15 H 2.985561 2.120609 3.260413 3.474299 3.825053 16 O 3.313345 3.717093 3.716071 3.312689 3.457181 17 C 2.892075 2.832045 3.768644 3.397931 3.082453 18 O 3.468150 3.375036 4.840935 4.269318 3.316210 19 C 3.398912 3.769384 2.831226 2.892180 3.902025 20 O 4.270690 4.841793 3.374254 3.468706 4.706037 21 C 2.891882 2.521258 1.490597 2.496913 3.988075 22 H 3.834511 3.293001 2.152459 3.392114 4.932402 23 H 3.473723 3.260143 2.120476 2.985029 4.504817 6 7 8 9 10 6 H 0.000000 7 C 3.863105 0.000000 8 H 4.816479 1.092939 0.000000 9 C 3.375376 1.408402 2.234741 0.000000 10 H 4.054020 2.234668 2.697706 1.092880 0.000000 11 H 2.506575 3.666627 4.403460 2.560989 2.490148 12 H 4.306507 2.561292 2.489806 3.666777 4.402964 13 C 3.987904 2.728474 2.666581 3.096254 3.348553 14 H 4.931928 2.722123 2.233136 3.260247 3.339504 15 H 4.505556 3.796604 3.667669 4.194413 4.420325 16 O 3.455839 2.360189 3.343738 2.360202 3.343767 17 C 3.900366 1.489286 2.250460 2.329852 3.348662 18 O 4.703768 2.503547 2.931542 3.538367 4.535401 19 C 3.082376 2.329801 3.348606 1.489250 2.250415 20 O 3.316879 3.538320 4.535320 2.503509 2.931479 21 C 3.476156 3.096979 3.349979 2.728290 2.665976 22 H 4.311463 3.261474 3.341452 2.722417 2.232904 23 H 3.824552 4.194905 4.421703 3.796371 3.667380 11 12 13 14 15 11 H 0.000000 12 H 4.888708 0.000000 13 C 3.511990 2.211403 0.000000 14 H 4.173216 2.496091 1.122446 0.000000 15 H 4.217999 2.597438 1.126126 1.800831 0.000000 16 O 4.113523 4.115029 4.678652 4.983297 5.654651 17 C 4.461138 2.960938 3.897756 4.044559 4.846886 18 O 5.603575 3.115927 4.626050 4.725199 5.439568 19 C 2.959630 4.462116 4.319747 4.644207 5.351471 20 O 3.114393 5.604695 5.306112 5.698729 6.293820 21 C 2.211244 3.512352 1.522977 2.178383 2.169969 22 H 2.496557 4.173548 2.178016 2.288024 2.900047 23 H 2.597317 4.217850 2.169997 2.900896 2.259190 16 17 18 19 20 16 O 0.000000 17 C 1.408987 0.000000 18 O 2.234892 1.220557 0.000000 19 C 1.409002 2.279301 3.407072 0.000000 20 O 2.234894 3.407064 4.439233 1.220561 0.000000 21 C 4.678529 4.320158 5.306638 3.897286 4.625277 22 H 4.983641 4.645163 5.699844 4.044447 4.724626 23 H 5.654036 5.351427 6.293807 4.846128 5.438489 21 22 23 21 C 0.000000 22 H 1.122498 0.000000 23 H 1.126103 1.801201 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846228 -0.699533 1.435479 2 6 0 1.304355 -1.357432 0.296262 3 6 0 1.303380 1.357131 0.297562 4 6 0 0.845675 0.697767 1.436118 5 1 0 0.348958 -1.255819 2.244578 6 1 0 0.347768 1.252866 2.245641 7 6 0 -0.277412 -0.704107 -1.025900 8 1 0 0.141888 -1.348709 -1.802554 9 6 0 -0.277287 0.704294 -1.025679 10 1 0 0.142276 1.348996 -1.802026 11 1 0 1.153416 2.444208 0.192703 12 1 0 1.154993 -2.444499 0.190434 13 6 0 2.402414 -0.760737 -0.516099 14 1 0 2.353364 -1.142930 -1.570332 15 1 0 3.377138 -1.128926 -0.088887 16 8 0 -2.155126 0.000043 0.218629 17 6 0 -1.467278 -1.139597 -0.243251 18 8 0 -1.949960 -2.219570 0.057477 19 6 0 -1.467215 1.139704 -0.243148 20 8 0 -1.949932 2.219663 0.057590 21 6 0 2.402196 0.762240 -0.515205 22 1 0 2.353636 1.145094 -1.569276 23 1 0 3.376376 1.130262 -0.086674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579275 0.8578840 0.6507826 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6074954670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001496 -0.000087 -0.000314 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515045458141E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9989 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 -0.000022576 -0.000022202 -0.000020897 2 6 -0.000013081 -0.000020087 0.000030010 3 6 -0.000051772 -0.000020490 -0.000041116 4 6 -0.000025573 0.000010776 -0.000029128 5 1 -0.000000321 0.000004098 0.000000682 6 1 -0.000008749 -0.000008777 0.000002147 7 6 0.000032010 0.000088171 -0.000047276 8 1 -0.000021378 0.000000427 0.000010385 9 6 0.000054715 -0.000039238 -0.000022565 10 1 -0.000032267 -0.000025522 -0.000022448 11 1 0.000032922 0.000002407 0.000022842 12 1 0.000013209 -0.000009207 0.000002391 13 6 -0.000009315 0.000031113 -0.000005952 14 1 0.000020192 0.000002041 0.000006914 15 1 0.000006379 -0.000000421 0.000012638 16 8 -0.000003350 -0.000005905 -0.000027497 17 6 -0.000047501 -0.000061040 0.000003781 18 8 0.000003325 -0.000001481 0.000005264 19 6 -0.000014928 0.000047616 0.000030011 20 8 0.000001920 0.000005453 0.000006136 21 6 0.000071469 0.000086151 0.000021048 22 1 0.000019413 -0.000056881 0.000086166 23 1 -0.000004742 -0.000007005 -0.000023537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088171 RMS 0.000031138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047951 RMS 0.000015153 Search for a saddle point. Step number 17 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 5 6 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06423 0.00061 0.00243 0.00843 0.00946 Eigenvalues --- 0.01009 0.01163 0.01225 0.01305 0.01764 Eigenvalues --- 0.01851 0.02218 0.02319 0.02387 0.02599 Eigenvalues --- 0.03093 0.03429 0.03748 0.03937 0.03941 Eigenvalues --- 0.04053 0.04141 0.04491 0.04716 0.04735 Eigenvalues --- 0.04924 0.05226 0.05591 0.06082 0.08658 Eigenvalues --- 0.08896 0.09456 0.09695 0.10427 0.11707 Eigenvalues --- 0.12582 0.14583 0.16081 0.16237 0.26638 Eigenvalues --- 0.30205 0.31820 0.32258 0.35679 0.36307 Eigenvalues --- 0.37085 0.37341 0.39682 0.39999 0.40774 Eigenvalues --- 0.41702 0.42799 0.43493 0.44226 0.45085 Eigenvalues --- 0.50143 0.50681 0.52891 0.59445 0.70201 Eigenvalues --- 0.79342 1.19599 1.20898 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D60 D33 1 0.57382 0.53794 0.13168 -0.12839 0.12742 D6 D44 D58 D3 R1 1 -0.12678 -0.12642 0.12419 -0.12373 -0.12268 RFO step: Lambda0=7.030117176D-09 Lambda=-6.55825930D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127198 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63244 -0.00003 0.00000 0.00007 0.00007 2.63251 R2 2.64052 -0.00002 0.00000 -0.00013 -0.00013 2.64039 R3 2.07988 0.00000 0.00000 0.00001 0.00001 2.07988 R4 4.08676 0.00001 0.00000 -0.00045 -0.00045 4.08632 R5 2.08318 -0.00001 0.00000 -0.00002 -0.00002 2.08316 R6 2.81671 -0.00004 0.00000 -0.00002 -0.00002 2.81669 R7 2.63247 -0.00004 0.00000 0.00002 0.00002 2.63249 R8 4.08621 0.00002 0.00000 0.00016 0.00016 4.08637 R9 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 R10 2.81682 -0.00004 0.00000 -0.00011 -0.00011 2.81671 R11 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R12 2.06535 0.00000 0.00000 -0.00003 -0.00003 2.06533 R13 2.66149 0.00005 0.00000 0.00018 0.00018 2.66167 R14 2.81434 -0.00004 0.00000 -0.00008 -0.00008 2.81426 R15 2.06524 0.00002 0.00000 0.00011 0.00011 2.06535 R16 2.81427 -0.00001 0.00000 0.00000 0.00000 2.81428 R17 4.21958 -0.00004 0.00000 -0.00329 -0.00329 4.21628 R18 2.12112 0.00000 0.00000 -0.00006 -0.00006 2.12106 R19 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12806 R20 2.87801 0.00001 0.00000 -0.00003 -0.00003 2.87797 R21 2.66260 -0.00003 0.00000 -0.00007 -0.00007 2.66253 R22 2.66263 -0.00004 0.00000 -0.00010 -0.00010 2.66253 R23 2.30652 0.00000 0.00000 0.00002 0.00002 2.30654 R24 2.30653 0.00000 0.00000 0.00001 0.00001 2.30653 R25 2.12121 -0.00005 0.00000 -0.00010 -0.00010 2.12111 R26 2.12803 0.00000 0.00000 0.00001 0.00001 2.12803 A1 2.06324 0.00000 0.00000 0.00001 0.00001 2.06326 A2 2.10723 0.00000 0.00000 -0.00006 -0.00006 2.10717 A3 2.10008 0.00000 0.00000 0.00007 0.00007 2.10015 A4 1.68783 0.00002 0.00000 0.00099 0.00099 1.68882 A5 2.09402 0.00000 0.00000 -0.00001 -0.00001 2.09400 A6 2.09315 -0.00001 0.00000 -0.00039 -0.00039 2.09276 A7 1.71137 -0.00001 0.00000 -0.00049 -0.00049 1.71088 A8 1.65558 -0.00001 0.00000 -0.00028 -0.00028 1.65530 A9 2.02891 0.00000 0.00000 0.00030 0.00030 2.02921 A10 1.68814 0.00002 0.00000 0.00050 0.00050 1.68864 A11 2.09417 -0.00001 0.00000 -0.00039 -0.00039 2.09378 A12 2.09319 -0.00002 0.00000 -0.00011 -0.00011 2.09308 A13 1.71133 -0.00001 0.00000 -0.00028 -0.00028 1.71105 A14 1.65560 -0.00001 0.00000 -0.00061 -0.00061 1.65499 A15 2.02860 0.00003 0.00000 0.00064 0.00064 2.02924 A16 2.06329 0.00001 0.00000 0.00004 0.00004 2.06333 A17 2.10002 0.00000 0.00000 0.00012 0.00012 2.10015 A18 2.10722 -0.00001 0.00000 -0.00014 -0.00014 2.10708 A19 1.54646 0.00000 0.00000 0.00030 0.00030 1.54677 A20 1.87752 0.00000 0.00000 0.00030 0.00030 1.87782 A21 1.74643 -0.00001 0.00000 -0.00121 -0.00121 1.74522 A22 2.20169 0.00001 0.00000 0.00002 0.00002 2.20171 A23 2.10307 0.00001 0.00000 0.00031 0.00031 2.10338 A24 1.86754 -0.00002 0.00000 -0.00007 -0.00007 1.86747 A25 1.87766 -0.00002 0.00000 -0.00031 -0.00031 1.87735 A26 1.54677 0.00000 0.00000 -0.00007 -0.00007 1.54670 A27 1.74595 0.00000 0.00000 0.00024 0.00024 1.74619 A28 2.20165 0.00002 0.00000 0.00017 0.00017 2.20182 A29 1.86751 -0.00001 0.00000 -0.00005 -0.00005 1.86746 A30 2.10312 0.00000 0.00000 -0.00004 -0.00004 2.10308 A31 1.82584 -0.00003 0.00000 -0.00112 -0.00112 1.82472 A32 1.92132 -0.00001 0.00000 0.00003 0.00003 1.92135 A33 1.87549 0.00000 0.00000 -0.00012 -0.00012 1.87537 A34 1.98220 -0.00001 0.00000 -0.00022 -0.00022 1.98198 A35 1.85752 0.00001 0.00000 0.00030 0.00030 1.85782 A36 1.91882 0.00001 0.00000 0.00006 0.00006 1.91889 A37 1.90377 0.00000 0.00000 -0.00003 -0.00003 1.90374 A38 1.88435 0.00000 0.00000 -0.00002 -0.00002 1.88433 A39 1.90264 0.00002 0.00000 0.00009 0.00009 1.90274 A40 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35202 A41 2.02845 -0.00002 0.00000 -0.00007 -0.00007 2.02839 A42 1.90268 0.00001 0.00000 0.00005 0.00005 1.90274 A43 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A44 2.02843 -0.00001 0.00000 -0.00005 -0.00005 2.02838 A45 1.98179 0.00002 0.00000 0.00027 0.00027 1.98206 A46 1.92198 -0.00003 0.00000 -0.00099 -0.00099 1.92100 A47 1.87527 0.00000 0.00000 0.00040 0.00040 1.87567 A48 1.91827 0.00003 0.00000 0.00073 0.00073 1.91900 A49 1.90383 -0.00001 0.00000 -0.00008 -0.00008 1.90375 A50 1.85803 -0.00002 0.00000 -0.00038 -0.00038 1.85765 A51 1.74352 0.00004 0.00000 0.00178 0.00178 1.74530 D1 -1.15022 0.00001 0.00000 0.00044 0.00044 -1.14978 D2 -2.95380 0.00000 0.00000 0.00041 0.00041 -2.95339 D3 0.58741 0.00000 0.00000 0.00062 0.00062 0.58804 D4 1.82176 0.00001 0.00000 0.00063 0.00063 1.82239 D5 0.01818 0.00000 0.00000 0.00060 0.00060 0.01878 D6 -2.72379 0.00000 0.00000 0.00082 0.00082 -2.72298 D7 -0.00009 0.00000 0.00000 0.00050 0.00050 0.00040 D8 2.97248 0.00000 0.00000 0.00067 0.00067 2.97315 D9 -2.97279 0.00001 0.00000 0.00032 0.00032 -2.97248 D10 -0.00022 0.00000 0.00000 0.00050 0.00050 0.00027 D11 -3.04987 -0.00001 0.00000 -0.00171 -0.00171 -3.05158 D12 1.00492 -0.00002 0.00000 -0.00191 -0.00191 1.00301 D13 -0.94243 0.00000 0.00000 -0.00143 -0.00143 -0.94386 D14 -0.92663 0.00000 0.00000 -0.00160 -0.00160 -0.92824 D15 3.12815 -0.00002 0.00000 -0.00180 -0.00180 3.12635 D16 1.18080 0.00001 0.00000 -0.00132 -0.00132 1.17948 D17 1.12249 0.00000 0.00000 -0.00143 -0.00143 1.12106 D18 -1.10590 -0.00002 0.00000 -0.00163 -0.00163 -1.10753 D19 -3.05325 0.00001 0.00000 -0.00115 -0.00115 -3.05440 D20 -2.72162 0.00000 0.00000 -0.00197 -0.00197 -2.72358 D21 1.54557 0.00000 0.00000 -0.00228 -0.00228 1.54329 D22 -0.56161 0.00000 0.00000 -0.00202 -0.00202 -0.56364 D23 -0.96562 0.00001 0.00000 -0.00105 -0.00105 -0.96667 D24 -2.98162 0.00001 0.00000 -0.00136 -0.00136 -2.98298 D25 1.19438 0.00002 0.00000 -0.00111 -0.00111 1.19327 D26 0.80519 0.00000 0.00000 -0.00170 -0.00170 0.80350 D27 -1.21080 0.00000 0.00000 -0.00201 -0.00201 -1.21281 D28 2.96520 0.00000 0.00000 -0.00175 -0.00175 2.96344 D29 1.15026 -0.00001 0.00000 -0.00052 -0.00052 1.14974 D30 -1.82158 -0.00001 0.00000 -0.00073 -0.00073 -1.82231 D31 2.95402 0.00000 0.00000 -0.00064 -0.00064 2.95338 D32 -0.01782 0.00000 0.00000 -0.00084 -0.00084 -0.01866 D33 -0.58760 0.00000 0.00000 -0.00008 -0.00008 -0.58768 D34 2.72375 0.00000 0.00000 -0.00029 -0.00029 2.72346 D35 -1.00367 0.00001 0.00000 -0.00119 -0.00119 -1.00486 D36 3.05102 -0.00001 0.00000 -0.00128 -0.00128 3.04974 D37 0.94350 -0.00001 0.00000 -0.00124 -0.00124 0.94226 D38 -3.12713 0.00002 0.00000 -0.00084 -0.00084 -3.12797 D39 0.92756 0.00000 0.00000 -0.00093 -0.00093 0.92662 D40 -1.17996 0.00000 0.00000 -0.00090 -0.00090 -1.18086 D41 1.10725 -0.00001 0.00000 -0.00133 -0.00133 1.10592 D42 -1.12125 -0.00003 0.00000 -0.00142 -0.00142 -1.12267 D43 3.05442 -0.00003 0.00000 -0.00138 -0.00138 3.05304 D44 0.56228 0.00000 0.00000 -0.00136 -0.00136 0.56092 D45 2.72178 0.00003 0.00000 -0.00097 -0.00097 2.72081 D46 -1.54457 0.00000 0.00000 -0.00171 -0.00171 -1.54629 D47 -1.19410 -0.00001 0.00000 -0.00156 -0.00156 -1.19565 D48 0.96540 0.00002 0.00000 -0.00116 -0.00116 0.96423 D49 2.98223 -0.00001 0.00000 -0.00191 -0.00191 2.98032 D50 -2.96482 -0.00001 0.00000 -0.00105 -0.00105 -2.96587 D51 -0.80533 0.00002 0.00000 -0.00065 -0.00065 -0.80598 D52 1.21151 -0.00001 0.00000 -0.00140 -0.00140 1.21011 D53 -0.00070 0.00001 0.00000 0.00179 0.00179 0.00108 D54 1.77170 0.00000 0.00000 0.00152 0.00152 1.77322 D55 -1.86367 0.00002 0.00000 0.00166 0.00166 -1.86201 D56 -1.77260 0.00001 0.00000 0.00113 0.00113 -1.77147 D57 -0.00020 0.00000 0.00000 0.00087 0.00087 0.00067 D58 2.64761 0.00001 0.00000 0.00101 0.00101 2.64862 D59 1.86276 -0.00001 0.00000 0.00051 0.00051 1.86328 D60 -2.64802 -0.00001 0.00000 0.00025 0.00025 -2.64777 D61 -0.00020 0.00000 0.00000 0.00039 0.00039 0.00019 D62 1.94939 0.00000 0.00000 -0.00022 -0.00022 1.94917 D63 -1.20244 0.00000 0.00000 -0.00008 -0.00008 -1.20252 D64 -2.68708 -0.00001 0.00000 -0.00053 -0.00053 -2.68761 D65 0.44427 -0.00001 0.00000 -0.00039 -0.00039 0.44388 D66 -0.00573 0.00001 0.00000 -0.00004 -0.00004 -0.00577 D67 3.12562 0.00001 0.00000 0.00010 0.00010 3.12572 D68 0.67687 -0.00001 0.00000 0.00118 0.00118 0.67805 D69 -1.25858 0.00001 0.00000 0.00158 0.00158 -1.25700 D70 2.43693 -0.00001 0.00000 0.00142 0.00142 2.43835 D71 -1.94900 0.00001 0.00000 -0.00036 -0.00036 -1.94936 D72 1.20282 0.00001 0.00000 -0.00046 -0.00046 1.20236 D73 0.00608 -0.00001 0.00000 -0.00062 -0.00062 0.00546 D74 -3.12529 -0.00001 0.00000 -0.00072 -0.00072 -3.12601 D75 2.68740 0.00001 0.00000 -0.00041 -0.00041 2.68698 D76 -0.44397 0.00001 0.00000 -0.00052 -0.00052 -0.44449 D77 -0.35135 0.00001 0.00000 -0.00189 -0.00189 -0.35324 D78 -0.00043 0.00000 0.00000 0.00224 0.00224 0.00181 D79 -2.16194 0.00000 0.00000 0.00278 0.00278 -2.15916 D80 2.09027 0.00000 0.00000 0.00288 0.00288 2.09314 D81 2.16093 -0.00001 0.00000 0.00217 0.00217 2.16310 D82 -0.00058 -0.00001 0.00000 0.00271 0.00271 0.00213 D83 -2.03156 0.00000 0.00000 0.00280 0.00280 -2.02876 D84 -2.09162 0.00000 0.00000 0.00255 0.00255 -2.08907 D85 2.03005 0.00001 0.00000 0.00309 0.00309 2.03314 D86 -0.00093 0.00001 0.00000 0.00319 0.00319 0.00226 D87 0.00954 -0.00001 0.00000 -0.00034 -0.00034 0.00919 D88 -3.12395 -0.00001 0.00000 -0.00046 -0.00046 -3.12441 D89 -0.00966 0.00001 0.00000 0.00059 0.00059 -0.00908 D90 3.12384 0.00001 0.00000 0.00067 0.00067 3.12451 D91 -0.58967 -0.00003 0.00000 0.00092 0.00092 -0.58874 D92 1.60629 0.00000 0.00000 0.00109 0.00109 1.60738 D93 -2.61734 -0.00001 0.00000 0.00116 0.00116 -2.61617 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005364 0.001800 NO RMS Displacement 0.001272 0.001200 NO Predicted change in Energy=-3.243960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954781 0.733342 1.393452 2 6 0 -1.317604 1.399023 0.224753 3 6 0 -1.374957 -1.314955 0.226592 4 6 0 -0.984553 -0.663574 1.394449 5 1 0 -0.503654 1.280245 2.235331 6 1 0 -0.557336 -1.227992 2.237247 7 6 0 0.336940 0.709825 -0.984957 8 1 0 -0.014396 1.360852 -1.789449 9 6 0 0.308003 -0.698374 -0.983166 10 1 0 -0.069264 -1.336580 -1.786205 11 1 0 -1.240824 -2.405126 0.133030 12 1 0 -1.137311 2.482342 0.129281 13 6 0 -2.369335 0.824743 -0.661664 14 1 0 -2.239932 1.205033 -1.709735 15 1 0 -3.363228 1.213267 -0.301987 16 8 0 2.108455 -0.029221 0.388394 17 6 0 1.477967 1.122930 -0.121682 18 8 0 1.960470 2.193621 0.210885 19 6 0 1.430990 -1.155796 -0.118567 20 8 0 1.868908 -2.244545 0.217039 21 6 0 -2.400592 -0.697895 -0.661675 22 1 0 -2.284678 -1.083338 -1.709472 23 1 0 -3.410387 -1.045299 -0.304272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393065 0.000000 3 C 2.394499 2.714585 0.000000 4 C 1.397233 2.394456 1.393054 0.000000 5 H 1.100627 2.172337 3.395477 2.171815 0.000000 6 H 2.171815 3.395490 2.172280 1.100632 2.508812 7 C 2.706645 2.162385 2.915163 3.048629 3.376719 8 H 3.377714 2.399337 3.616005 3.895730 4.055209 9 C 3.048401 2.915603 2.162416 2.706467 3.864252 10 H 3.896015 3.617434 2.399303 3.377462 4.817595 11 H 3.394181 3.806030 1.102370 2.165608 4.306397 12 H 2.165744 1.102361 3.805970 3.394226 2.506393 13 C 2.496562 1.490527 2.521129 2.891420 3.475749 14 H 3.391736 2.151874 3.293612 3.834530 4.310900 15 H 2.984201 2.120504 3.259528 3.472538 3.823563 16 O 3.312863 3.715446 3.716645 3.313797 3.456731 17 C 2.892348 2.830453 3.768787 3.399155 3.083356 18 O 3.468367 3.373032 4.841015 4.270544 3.317310 19 C 3.398080 3.768254 2.831573 2.892464 3.901023 20 O 4.269072 4.840404 3.374447 3.468142 4.703903 21 C 2.891773 2.521047 1.490539 2.496795 3.987988 22 H 3.833678 3.292199 2.151646 3.391290 4.931535 23 H 3.475030 3.261030 2.120733 2.985973 4.506311 6 7 8 9 10 6 H 0.000000 7 C 3.864901 0.000000 8 H 4.817798 1.092923 0.000000 9 C 3.376444 1.408497 2.234825 0.000000 10 H 4.054402 2.234899 2.697992 1.092936 0.000000 11 H 2.506099 3.666354 4.402572 2.560813 2.489539 12 H 4.306561 2.560617 2.490021 3.666528 4.403859 13 C 3.987574 2.727939 2.665530 3.096997 3.350558 14 H 4.932484 2.722279 2.232407 3.262335 3.343268 15 H 4.503386 3.796202 3.667288 4.194796 4.422084 16 O 3.458577 2.360200 3.343920 2.360206 3.343730 17 C 3.903056 1.489242 2.250600 2.329833 3.348694 18 O 4.706690 2.503504 2.931711 3.538366 4.535472 19 C 3.083588 2.329832 3.348806 1.489250 2.250436 20 O 3.316818 3.538364 4.535605 2.503510 2.931535 21 C 3.475966 3.095200 3.347274 2.727607 2.666004 22 H 4.310594 3.257796 3.336861 2.719874 2.231161 23 H 3.825258 4.193597 4.419057 3.795745 3.666616 11 12 13 14 15 11 H 0.000000 12 H 4.888566 0.000000 13 C 3.512426 2.211586 0.000000 14 H 4.174595 2.495851 1.122416 0.000000 15 H 4.217418 2.598317 1.126118 1.801005 0.000000 16 O 4.114341 4.112187 4.677871 4.983372 5.653293 17 C 4.461377 2.958152 3.896438 4.043689 4.845394 18 O 5.603821 3.112276 4.624108 4.723288 5.437452 19 C 2.960188 4.460229 4.319718 4.645534 5.350760 20 O 3.115008 5.602545 5.306162 5.700404 6.292941 21 C 2.211618 3.512178 1.522959 2.178388 2.169927 22 H 2.496311 4.172714 2.178495 2.288808 2.901496 23 H 2.597570 4.218897 2.169925 2.899877 2.259059 16 17 18 19 20 16 O 0.000000 17 C 1.408952 0.000000 18 O 2.234823 1.220568 0.000000 19 C 1.408950 2.279212 3.406975 0.000000 20 O 2.234817 3.406971 4.439114 1.220565 0.000000 21 C 4.677742 4.318589 5.304816 3.896878 4.625245 22 H 4.981147 4.641788 5.696271 4.042575 4.723571 23 H 5.654186 5.350754 6.293019 4.846197 5.438834 21 22 23 21 C 0.000000 22 H 1.122444 0.000000 23 H 1.126105 1.800904 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845992 -0.697574 1.436453 2 6 0 1.303119 -1.356989 0.297664 3 6 0 1.303792 1.357595 0.296135 4 6 0 0.846586 0.699659 1.435732 5 1 0 0.348765 -1.252737 2.246354 6 1 0 0.350048 1.256075 2.245202 7 6 0 -0.277081 -0.704074 -1.026186 8 1 0 0.142908 -1.348620 -1.802492 9 6 0 -0.277609 0.704422 -1.026203 10 1 0 0.141349 1.349371 -1.802749 11 1 0 1.153877 2.444604 0.190504 12 1 0 1.152467 -2.443961 0.192808 13 6 0 2.401894 -0.761947 -0.514918 14 1 0 2.353761 -1.146178 -1.568420 15 1 0 3.376169 -1.129142 -0.085852 16 8 0 -2.154955 -0.000524 0.218463 17 6 0 -1.466653 -1.139874 -0.243346 18 8 0 -1.948800 -2.220005 0.057717 19 6 0 -1.467371 1.139339 -0.243145 20 8 0 -1.950140 2.219109 0.058199 21 6 0 2.401426 0.761010 -0.516880 22 1 0 2.350816 1.142627 -1.571246 23 1 0 3.376427 1.129912 -0.090972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577772 0.8580860 0.6509528 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6207081273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000283 -0.000050 -0.000024 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515047236115E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9989 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 -0.000002589 0.000006718 0.000001305 2 6 0.000006152 -0.000019494 -0.000001762 3 6 0.000008635 0.000021501 0.000013271 4 6 0.000007423 -0.000002899 0.000005361 5 1 0.000005251 -0.000001160 0.000001084 6 1 0.000005377 0.000003937 0.000002009 7 6 0.000014534 -0.000006470 0.000018633 8 1 0.000003749 -0.000000329 -0.000002641 9 6 0.000003336 0.000001599 0.000009157 10 1 -0.000008329 0.000009318 0.000000821 11 1 -0.000015515 0.000004857 -0.000011537 12 1 -0.000008472 0.000000057 0.000004893 13 6 0.000008544 -0.000002546 -0.000006695 14 1 -0.000001939 0.000002140 -0.000003025 15 1 -0.000002721 0.000005192 -0.000008284 16 8 0.000001136 0.000000211 0.000003065 17 6 -0.000011667 0.000003579 -0.000010550 18 8 0.000000563 0.000004634 -0.000001100 19 6 -0.000012014 0.000001234 0.000000428 20 8 0.000002559 -0.000006514 -0.000002024 21 6 0.000008933 -0.000037920 -0.000015173 22 1 -0.000017483 0.000015158 -0.000009293 23 1 0.000004535 -0.000002802 0.000012056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037920 RMS 0.000009332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015201 RMS 0.000004549 Search for a saddle point. Step number 18 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 5 6 11 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06431 0.00070 0.00257 0.00843 0.00941 Eigenvalues --- 0.01012 0.01157 0.01226 0.01303 0.01764 Eigenvalues --- 0.01852 0.02219 0.02345 0.02385 0.02595 Eigenvalues --- 0.03099 0.03428 0.03749 0.03943 0.03946 Eigenvalues --- 0.04060 0.04142 0.04494 0.04725 0.04753 Eigenvalues --- 0.04928 0.05235 0.05602 0.06098 0.08659 Eigenvalues --- 0.08892 0.09458 0.09692 0.10430 0.11706 Eigenvalues --- 0.12583 0.14584 0.16080 0.16238 0.26640 Eigenvalues --- 0.30164 0.31820 0.32255 0.35636 0.36307 Eigenvalues --- 0.37088 0.37344 0.39683 0.40001 0.40774 Eigenvalues --- 0.41701 0.42799 0.43492 0.44228 0.45087 Eigenvalues --- 0.50146 0.50678 0.52885 0.59462 0.70195 Eigenvalues --- 0.79348 1.19599 1.20897 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D60 D33 1 0.57341 0.53838 0.13206 -0.12785 0.12782 D6 D44 D3 D58 R1 1 -0.12743 -0.12592 -0.12425 0.12321 -0.12271 RFO step: Lambda0=5.836018266D-10 Lambda=-1.62073319D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101672 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00000 0.00000 -0.00002 -0.00002 2.63249 R2 2.64039 0.00000 0.00000 0.00003 0.00003 2.64042 R3 2.07988 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08632 -0.00001 0.00000 0.00003 0.00003 4.08634 R5 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R6 2.81669 0.00001 0.00000 0.00001 0.00001 2.81670 R7 2.63249 0.00001 0.00000 0.00000 0.00000 2.63249 R8 4.08637 -0.00001 0.00000 0.00000 0.00000 4.08637 R9 2.08318 -0.00001 0.00000 0.00000 0.00000 2.08318 R10 2.81671 0.00000 0.00000 -0.00001 -0.00001 2.81670 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R13 2.66167 -0.00001 0.00000 -0.00005 -0.00005 2.66162 R14 2.81426 -0.00001 0.00000 0.00003 0.00003 2.81429 R15 2.06535 0.00000 0.00000 -0.00003 -0.00003 2.06532 R16 2.81428 -0.00001 0.00000 -0.00001 -0.00001 2.81426 R17 4.21628 0.00000 0.00000 0.00158 0.00158 4.21787 R18 2.12106 0.00000 0.00000 0.00003 0.00003 2.12109 R19 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R20 2.87797 0.00000 0.00000 0.00001 0.00001 2.87799 R21 2.66253 0.00001 0.00000 0.00001 0.00001 2.66254 R22 2.66253 0.00001 0.00000 0.00003 0.00003 2.66256 R23 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30653 R24 2.30653 0.00001 0.00000 0.00000 0.00000 2.30653 R25 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 R26 2.12803 0.00000 0.00000 0.00002 0.00002 2.12805 A1 2.06326 0.00000 0.00000 0.00002 0.00002 2.06328 A2 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A3 2.10015 0.00000 0.00000 -0.00002 -0.00002 2.10013 A4 1.68882 0.00000 0.00000 -0.00024 -0.00024 1.68858 A5 2.09400 0.00000 0.00000 -0.00005 -0.00005 2.09395 A6 2.09276 0.00001 0.00000 0.00027 0.00027 2.09303 A7 1.71088 0.00000 0.00000 0.00019 0.00019 1.71107 A8 1.65530 0.00000 0.00000 -0.00013 -0.00013 1.65517 A9 2.02921 0.00000 0.00000 -0.00014 -0.00014 2.02907 A10 1.68864 -0.00001 0.00000 0.00005 0.00005 1.68868 A11 2.09378 0.00000 0.00000 0.00011 0.00011 2.09390 A12 2.09308 0.00001 0.00000 -0.00013 -0.00013 2.09296 A13 1.71105 0.00000 0.00000 -0.00005 -0.00005 1.71100 A14 1.65499 0.00000 0.00000 0.00022 0.00022 1.65520 A15 2.02924 -0.00002 0.00000 -0.00007 -0.00007 2.02917 A16 2.06333 -0.00001 0.00000 -0.00006 -0.00006 2.06327 A17 2.10015 0.00000 0.00000 -0.00001 -0.00001 2.10014 A18 2.10708 0.00001 0.00000 0.00006 0.00006 2.10715 A19 1.54677 0.00000 0.00000 -0.00014 -0.00014 1.54663 A20 1.87782 0.00000 0.00000 -0.00023 -0.00023 1.87759 A21 1.74522 0.00000 0.00000 0.00063 0.00063 1.74585 A22 2.20171 0.00000 0.00000 0.00002 0.00002 2.20173 A23 2.10338 0.00000 0.00000 -0.00013 -0.00013 2.10324 A24 1.86747 0.00001 0.00000 0.00000 0.00000 1.86747 A25 1.87735 0.00000 0.00000 0.00023 0.00023 1.87758 A26 1.54670 0.00000 0.00000 0.00013 0.00013 1.54682 A27 1.74619 0.00000 0.00000 -0.00054 -0.00054 1.74565 A28 2.20182 -0.00001 0.00000 -0.00010 -0.00010 2.20172 A29 1.86746 0.00000 0.00000 0.00003 0.00003 1.86749 A30 2.10308 0.00000 0.00000 0.00014 0.00014 2.10323 A31 1.82472 0.00001 0.00000 0.00087 0.00087 1.82559 A32 1.92135 0.00000 0.00000 -0.00009 -0.00008 1.92127 A33 1.87537 0.00000 0.00000 0.00012 0.00012 1.87549 A34 1.98198 0.00000 0.00000 0.00004 0.00004 1.98202 A35 1.85782 0.00000 0.00000 -0.00009 -0.00009 1.85773 A36 1.91889 0.00000 0.00000 -0.00002 -0.00002 1.91887 A37 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A38 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A39 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90272 A40 2.35202 0.00000 0.00000 0.00000 0.00000 2.35203 A41 2.02839 0.00000 0.00000 0.00002 0.00002 2.02840 A42 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90272 A43 2.35203 0.00000 0.00000 0.00001 0.00001 2.35204 A44 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A45 1.98206 -0.00001 0.00000 -0.00007 -0.00007 1.98199 A46 1.92100 0.00001 0.00000 0.00023 0.00023 1.92123 A47 1.87567 -0.00001 0.00000 -0.00018 -0.00018 1.87549 A48 1.91900 -0.00001 0.00000 -0.00006 -0.00006 1.91894 A49 1.90375 0.00000 0.00000 0.00001 0.00001 1.90376 A50 1.85765 0.00000 0.00000 0.00007 0.00007 1.85772 A51 1.74530 -0.00001 0.00000 -0.00104 -0.00104 1.74426 D1 -1.14978 0.00000 0.00000 -0.00007 -0.00007 -1.14986 D2 -2.95339 0.00000 0.00000 -0.00013 -0.00013 -2.95352 D3 0.58804 0.00000 0.00000 -0.00031 -0.00031 0.58772 D4 1.82239 -0.00001 0.00000 -0.00015 -0.00015 1.82224 D5 0.01878 0.00000 0.00000 -0.00021 -0.00021 0.01857 D6 -2.72298 0.00000 0.00000 -0.00039 -0.00039 -2.72336 D7 0.00040 0.00000 0.00000 -0.00043 -0.00043 -0.00003 D8 2.97315 0.00000 0.00000 -0.00042 -0.00042 2.97273 D9 -2.97248 0.00000 0.00000 -0.00036 -0.00036 -2.97284 D10 0.00027 0.00000 0.00000 -0.00035 -0.00035 -0.00008 D11 -3.05158 0.00000 0.00000 0.00117 0.00117 -3.05041 D12 1.00301 0.00001 0.00000 0.00125 0.00125 1.00426 D13 -0.94386 0.00000 0.00000 0.00106 0.00106 -0.94281 D14 -0.92824 0.00000 0.00000 0.00111 0.00111 -0.92713 D15 3.12635 0.00000 0.00000 0.00118 0.00118 3.12753 D16 1.17948 0.00000 0.00000 0.00099 0.00099 1.18047 D17 1.12106 0.00000 0.00000 0.00096 0.00096 1.12203 D18 -1.10753 0.00000 0.00000 0.00104 0.00104 -1.10649 D19 -3.05440 -0.00001 0.00000 0.00085 0.00085 -3.05356 D20 -2.72358 0.00000 0.00000 0.00174 0.00174 -2.72184 D21 1.54329 0.00000 0.00000 0.00183 0.00183 1.54513 D22 -0.56364 0.00000 0.00000 0.00168 0.00168 -0.56195 D23 -0.96667 0.00000 0.00000 0.00143 0.00143 -0.96524 D24 -2.98298 0.00000 0.00000 0.00152 0.00152 -2.98146 D25 1.19327 0.00000 0.00000 0.00137 0.00137 1.19465 D26 0.80350 0.00000 0.00000 0.00155 0.00155 0.80505 D27 -1.21281 0.00000 0.00000 0.00164 0.00164 -1.21117 D28 2.96344 0.00000 0.00000 0.00150 0.00150 2.96494 D29 1.14974 0.00000 0.00000 0.00007 0.00007 1.14981 D30 -1.82231 0.00000 0.00000 0.00007 0.00007 -1.82224 D31 2.95338 0.00000 0.00000 0.00007 0.00007 2.95345 D32 -0.01866 0.00000 0.00000 0.00006 0.00006 -0.01860 D33 -0.58768 0.00000 0.00000 -0.00018 -0.00018 -0.58786 D34 2.72346 0.00000 0.00000 -0.00019 -0.00019 2.72327 D35 -1.00486 0.00000 0.00000 0.00112 0.00112 -1.00374 D36 3.04974 0.00000 0.00000 0.00113 0.00113 3.05087 D37 0.94226 0.00000 0.00000 0.00100 0.00100 0.94325 D38 -3.12797 -0.00001 0.00000 0.00100 0.00100 -3.12697 D39 0.92662 0.00000 0.00000 0.00101 0.00101 0.92764 D40 -1.18086 -0.00001 0.00000 0.00088 0.00088 -1.17997 D41 1.10592 0.00001 0.00000 0.00104 0.00104 1.10696 D42 -1.12267 0.00001 0.00000 0.00105 0.00105 -1.12162 D43 3.05304 0.00001 0.00000 0.00092 0.00092 3.05396 D44 0.56092 0.00000 0.00000 0.00156 0.00156 0.56249 D45 2.72081 -0.00001 0.00000 0.00161 0.00161 2.72242 D46 -1.54629 0.00000 0.00000 0.00172 0.00172 -1.54457 D47 -1.19565 0.00000 0.00000 0.00140 0.00140 -1.19425 D48 0.96423 0.00000 0.00000 0.00145 0.00145 0.96569 D49 2.98032 0.00000 0.00000 0.00156 0.00156 2.98188 D50 -2.96587 0.00000 0.00000 0.00136 0.00136 -2.96450 D51 -0.80598 0.00000 0.00000 0.00141 0.00141 -0.80457 D52 1.21011 0.00000 0.00000 0.00152 0.00152 1.21163 D53 0.00108 0.00000 0.00000 -0.00138 -0.00138 -0.00029 D54 1.77322 0.00000 0.00000 -0.00107 -0.00107 1.77215 D55 -1.86201 0.00000 0.00000 -0.00087 -0.00087 -1.86288 D56 -1.77147 0.00000 0.00000 -0.00102 -0.00102 -1.77249 D57 0.00067 0.00000 0.00000 -0.00072 -0.00072 -0.00005 D58 2.64862 0.00000 0.00000 -0.00052 -0.00052 2.64811 D59 1.86328 0.00000 0.00000 -0.00076 -0.00076 1.86252 D60 -2.64777 0.00000 0.00000 -0.00046 -0.00046 -2.64823 D61 0.00019 0.00000 0.00000 -0.00026 -0.00026 -0.00007 D62 1.94917 0.00000 0.00000 0.00014 0.00014 1.94930 D63 -1.20252 0.00000 0.00000 0.00007 0.00007 -1.20246 D64 -2.68761 0.00000 0.00000 0.00033 0.00033 -2.68728 D65 0.44388 0.00000 0.00000 0.00026 0.00026 0.44414 D66 -0.00577 0.00000 0.00000 0.00014 0.00014 -0.00564 D67 3.12572 0.00000 0.00000 0.00007 0.00007 3.12579 D68 0.67805 0.00000 0.00000 -0.00121 -0.00121 0.67683 D69 -1.25700 0.00000 0.00000 -0.00157 -0.00157 -1.25857 D70 2.43835 -0.00001 0.00000 -0.00175 -0.00175 2.43660 D71 -1.94936 0.00000 0.00000 0.00026 0.00026 -1.94909 D72 1.20236 0.00000 0.00000 0.00028 0.00028 1.20263 D73 0.00546 0.00000 0.00000 0.00030 0.00030 0.00576 D74 -3.12601 0.00000 0.00000 0.00032 0.00032 -3.12570 D75 2.68698 0.00000 0.00000 0.00041 0.00041 2.68739 D76 -0.44449 0.00000 0.00000 0.00042 0.00042 -0.44407 D77 -0.35324 0.00000 0.00000 0.00236 0.00236 -0.35088 D78 0.00181 0.00000 0.00000 -0.00216 -0.00216 -0.00034 D79 -2.15916 -0.00001 0.00000 -0.00237 -0.00236 -2.16152 D80 2.09314 -0.00001 0.00000 -0.00242 -0.00242 2.09072 D81 2.16310 0.00000 0.00000 -0.00225 -0.00225 2.16085 D82 0.00213 0.00000 0.00000 -0.00246 -0.00246 -0.00033 D83 -2.02876 0.00000 0.00000 -0.00252 -0.00252 -2.03127 D84 -2.08907 0.00000 0.00000 -0.00235 -0.00235 -2.09142 D85 2.03314 -0.00001 0.00000 -0.00256 -0.00256 2.03058 D86 0.00226 -0.00001 0.00000 -0.00262 -0.00262 -0.00036 D87 0.00919 0.00000 0.00000 0.00005 0.00005 0.00925 D88 -3.12441 0.00000 0.00000 0.00011 0.00011 -3.12430 D89 -0.00908 0.00000 0.00000 -0.00022 -0.00022 -0.00929 D90 3.12451 0.00000 0.00000 -0.00023 -0.00023 3.12428 D91 -0.58874 0.00001 0.00000 -0.00154 -0.00154 -0.59028 D92 1.60738 0.00000 0.00000 -0.00151 -0.00151 1.60587 D93 -2.61617 0.00000 0.00000 -0.00149 -0.00149 -2.61766 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004523 0.001800 NO RMS Displacement 0.001017 0.001200 YES Predicted change in Energy=-8.074197D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955100 0.733671 1.393348 2 6 0 -1.318120 1.399057 0.224555 3 6 0 -1.374528 -1.314909 0.226773 4 6 0 -0.984116 -0.663278 1.394485 5 1 0 -0.504313 1.280881 2.235212 6 1 0 -0.556351 -1.227378 2.237216 7 6 0 0.337232 0.710488 -0.984436 8 1 0 -0.013546 1.362174 -1.788647 9 6 0 0.307789 -0.697673 -0.983546 10 1 0 -0.069984 -1.335125 -1.786923 11 1 0 -1.239959 -2.405018 0.133126 12 1 0 -1.138487 2.482494 0.129117 13 6 0 -2.369104 0.824244 -0.662410 14 1 0 -2.238341 1.203450 -1.710721 15 1 0 -3.363291 1.213522 -0.304374 16 8 0 2.108405 -0.030078 0.388544 17 6 0 1.478302 1.122644 -0.120733 18 8 0 1.961106 2.192949 0.212626 19 6 0 1.430700 -1.156092 -0.119390 20 8 0 1.868419 -2.245224 0.215234 21 6 0 -2.400928 -0.698388 -0.660972 22 1 0 -2.286514 -1.084780 -1.708585 23 1 0 -3.410373 -1.045098 -0.301879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393054 0.000000 3 C 2.394472 2.714552 0.000000 4 C 1.397250 2.394477 1.393053 0.000000 5 H 1.100628 2.172323 3.395471 2.171816 0.000000 6 H 2.171825 3.395475 2.172315 1.100630 2.508800 7 C 2.706385 2.162401 2.915370 3.048354 3.376341 8 H 3.377371 2.399220 3.616761 3.895741 4.054492 9 C 3.048485 2.915367 2.162416 2.706517 3.864530 10 H 3.895827 3.616578 2.399420 3.377629 4.817644 11 H 3.394211 3.805976 1.102369 2.165674 4.306483 12 H 2.165709 1.102367 3.805985 3.394240 2.506329 13 C 2.496749 1.490532 2.521072 2.891666 3.475943 14 H 3.391555 2.151828 3.292747 3.834065 4.310828 15 H 2.985281 2.120593 3.260407 3.474043 3.824629 16 O 3.313307 3.716233 3.715882 3.313087 3.457613 17 C 2.892263 2.831184 3.768430 3.398368 3.083225 18 O 3.468120 3.373979 4.840632 4.269562 3.316778 19 C 3.398767 3.768699 2.830964 2.892407 3.902212 20 O 4.270132 4.840961 3.373771 3.468451 4.705698 21 C 2.891616 2.521092 1.490532 2.496696 3.987798 22 H 3.834243 3.293063 2.151811 3.391600 4.932153 23 H 3.473641 3.260146 2.120598 2.984989 4.504686 6 7 8 9 10 6 H 0.000000 7 C 3.864305 0.000000 8 H 4.817467 1.092930 0.000000 9 C 3.376482 1.408469 2.234818 0.000000 10 H 4.054855 2.234802 2.697889 1.092919 0.000000 11 H 2.506262 3.666450 4.403298 2.560763 2.490000 12 H 4.306520 2.560811 2.489665 3.666496 4.403081 13 C 3.987864 2.727801 2.665789 3.095984 3.348635 14 H 4.931959 2.721043 2.231810 3.259728 3.339452 15 H 4.505173 3.795971 3.666872 4.194135 4.420342 16 O 3.457172 2.360205 3.343831 2.360197 3.343827 17 C 3.901581 1.489260 2.250539 2.329828 3.348732 18 O 4.704805 2.503520 2.931643 3.538358 4.535507 19 C 3.083349 2.329828 3.348721 1.489243 2.250505 20 O 3.317218 3.538358 4.535488 2.503509 2.931607 21 C 3.475886 3.096302 3.349203 2.727857 2.665802 22 H 4.310817 3.260586 3.340715 2.721386 2.231998 23 H 3.824352 4.194343 4.420846 3.796065 3.667107 11 12 13 14 15 11 H 0.000000 12 H 4.888567 0.000000 13 C 3.512262 2.211499 0.000000 14 H 4.173437 2.496124 1.122431 0.000000 15 H 4.218267 2.597683 1.126114 1.800951 0.000000 16 O 4.113042 4.113712 4.677869 4.982239 5.653859 17 C 4.460693 2.959595 3.896793 4.043269 4.845926 18 O 5.603074 3.114208 4.624907 4.723741 5.438361 19 C 2.959054 4.461142 4.319157 4.643450 5.350854 20 O 3.113566 5.603590 5.305516 5.698082 6.293148 21 C 2.211566 3.512266 1.522966 2.178393 2.169955 22 H 2.496038 4.173794 2.178457 2.288738 2.900594 23 H 2.597943 4.217953 2.169946 2.900770 2.259112 16 17 18 19 20 16 O 0.000000 17 C 1.408957 0.000000 18 O 2.234836 1.220566 0.000000 19 C 1.408967 2.279233 3.406998 0.000000 20 O 2.234838 3.406993 4.439142 1.220566 0.000000 21 C 4.677842 4.319311 5.305690 3.896688 4.624691 22 H 4.982536 4.644118 5.698845 4.043304 4.723472 23 H 5.653659 5.350800 6.293048 4.845783 5.438139 21 22 23 21 C 0.000000 22 H 1.122445 0.000000 23 H 1.126115 1.800960 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846315 -0.698962 1.435922 2 6 0 1.303685 -1.357315 0.296631 3 6 0 1.303326 1.357237 0.297203 4 6 0 0.846113 0.698288 1.436210 5 1 0 0.349426 -1.254970 2.245452 6 1 0 0.349004 1.253830 2.245928 7 6 0 -0.277337 -0.704211 -1.026171 8 1 0 0.142126 -1.348904 -1.802648 9 6 0 -0.277330 0.704258 -1.026122 10 1 0 0.142178 1.348985 -1.802531 11 1 0 1.152962 2.444240 0.192170 12 1 0 1.153720 -2.444326 0.191132 13 6 0 2.401750 -0.761196 -0.516130 14 1 0 2.352293 -1.143677 -1.570223 15 1 0 3.376445 -1.129399 -0.088895 16 8 0 -2.154925 0.000002 0.218543 17 6 0 -1.467012 -1.139605 -0.243227 18 8 0 -1.949506 -2.219566 0.057878 19 6 0 -1.467037 1.139628 -0.243247 20 8 0 -1.949580 2.219575 0.057829 21 6 0 2.401712 0.761770 -0.515602 22 1 0 2.352585 1.145060 -1.569432 23 1 0 3.376240 1.129713 -0.087760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577923 0.8580674 0.6509362 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6195771566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\endots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000197 0.000009 0.000042 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515047942657E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9989 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 -0.000006735 -0.000002992 -0.000003116 2 6 0.000003481 -0.000011276 0.000005512 3 6 0.000000993 0.000005763 0.000007103 4 6 0.000002047 0.000004682 -0.000001905 5 1 0.000003681 0.000000036 0.000000189 6 1 0.000002664 0.000002273 0.000000976 7 6 0.000018627 0.000019947 0.000006537 8 1 -0.000000639 -0.000000519 -0.000001083 9 6 0.000017786 -0.000012513 0.000009197 10 1 -0.000010054 -0.000003535 -0.000002651 11 1 -0.000007669 0.000003263 -0.000002778 12 1 -0.000001789 -0.000001829 0.000003449 13 6 0.000002606 -0.000000877 -0.000006040 14 1 -0.000003841 0.000002143 -0.000001257 15 1 0.000000364 0.000000390 0.000000474 16 8 -0.000001060 -0.000001999 -0.000005134 17 6 -0.000016224 -0.000008554 -0.000007951 18 8 0.000000162 0.000001692 0.000000215 19 6 -0.000010211 0.000011142 0.000003011 20 8 0.000000344 -0.000002136 0.000000065 21 6 0.000009942 -0.000011679 -0.000011108 22 1 -0.000005893 0.000009049 0.000005725 23 1 0.000001415 -0.000002470 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019947 RMS 0.000006806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019098 RMS 0.000002777 Search for a saddle point. Step number 19 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 5 6 11 12 13 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06440 0.00106 0.00253 0.00824 0.00932 Eigenvalues --- 0.01017 0.01146 0.01216 0.01336 0.01816 Eigenvalues --- 0.01860 0.02208 0.02224 0.02391 0.02588 Eigenvalues --- 0.03116 0.03445 0.03749 0.03936 0.03947 Eigenvalues --- 0.04064 0.04146 0.04501 0.04723 0.04821 Eigenvalues --- 0.04950 0.05257 0.05642 0.06161 0.08660 Eigenvalues --- 0.08891 0.09460 0.09695 0.10440 0.11702 Eigenvalues --- 0.12585 0.14586 0.16079 0.16238 0.26639 Eigenvalues --- 0.30148 0.31820 0.32252 0.35579 0.36307 Eigenvalues --- 0.37091 0.37347 0.39684 0.40003 0.40771 Eigenvalues --- 0.41704 0.42799 0.43491 0.44227 0.45091 Eigenvalues --- 0.50147 0.50685 0.52877 0.59449 0.70189 Eigenvalues --- 0.79352 1.19599 1.20896 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D33 D6 1 0.57351 0.53899 0.13206 0.12782 -0.12765 D60 D44 D3 D58 R1 1 -0.12663 -0.12582 -0.12464 0.12254 -0.12253 RFO step: Lambda0=2.981087599D-13 Lambda=-1.62499629D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021216 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 -0.00001 0.00000 0.00000 0.00000 2.63249 R2 2.64042 -0.00001 0.00000 -0.00002 -0.00002 2.64041 R3 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R4 4.08634 0.00000 0.00000 -0.00002 -0.00002 4.08633 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81670 0.00000 0.00000 0.00000 0.00000 2.81669 R7 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R8 4.08637 0.00000 0.00000 -0.00008 -0.00008 4.08630 R9 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R10 2.81670 0.00000 0.00000 0.00001 0.00001 2.81670 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06534 0.00000 0.00000 0.00000 0.00000 2.06533 R13 2.66162 0.00001 0.00000 0.00003 0.00003 2.66166 R14 2.81429 -0.00002 0.00000 -0.00004 -0.00004 2.81425 R15 2.06532 0.00001 0.00000 0.00001 0.00001 2.06533 R16 2.81426 -0.00001 0.00000 -0.00001 -0.00001 2.81425 R17 4.21787 0.00000 0.00000 -0.00011 -0.00011 4.21776 R18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R19 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R20 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R21 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R22 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R23 2.30653 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.30653 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.12111 -0.00001 0.00000 -0.00002 -0.00002 2.12110 R26 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 A1 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06327 A2 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A3 2.10013 0.00000 0.00000 0.00001 0.00001 2.10013 A4 1.68858 0.00000 0.00000 0.00005 0.00005 1.68862 A5 2.09395 0.00000 0.00000 -0.00004 -0.00004 2.09391 A6 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A7 1.71107 0.00000 0.00000 0.00003 0.00003 1.71110 A8 1.65517 0.00000 0.00000 0.00003 0.00003 1.65520 A9 2.02907 0.00000 0.00000 0.00001 0.00001 2.02908 A10 1.68868 0.00000 0.00000 -0.00007 -0.00007 1.68861 A11 2.09390 0.00000 0.00000 0.00003 0.00003 2.09393 A12 2.09296 0.00000 0.00000 0.00007 0.00007 2.09303 A13 1.71100 0.00000 0.00000 0.00008 0.00008 1.71108 A14 1.65520 0.00000 0.00000 0.00001 0.00001 1.65521 A15 2.02917 0.00000 0.00000 -0.00010 -0.00010 2.02907 A16 2.06327 0.00000 0.00000 -0.00002 -0.00002 2.06326 A17 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A18 2.10715 0.00000 0.00000 0.00002 0.00002 2.10717 A19 1.54663 0.00000 0.00000 0.00011 0.00011 1.54674 A20 1.87759 0.00000 0.00000 -0.00003 -0.00003 1.87755 A21 1.74585 0.00000 0.00000 -0.00017 -0.00017 1.74568 A22 2.20173 0.00000 0.00000 -0.00002 -0.00002 2.20171 A23 2.10324 0.00000 0.00000 0.00005 0.00005 2.10329 A24 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A25 1.87758 0.00000 0.00000 0.00001 0.00001 1.87759 A26 1.54682 0.00000 0.00000 -0.00012 -0.00012 1.54671 A27 1.74565 0.00000 0.00000 0.00005 0.00005 1.74571 A28 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A29 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86747 A30 2.10323 0.00000 0.00000 0.00007 0.00007 2.10330 A31 1.82559 0.00000 0.00000 -0.00007 -0.00007 1.82552 A32 1.92127 0.00000 0.00000 0.00005 0.00005 1.92131 A33 1.87549 0.00000 0.00000 -0.00003 -0.00003 1.87546 A34 1.98202 0.00000 0.00000 -0.00002 -0.00002 1.98200 A35 1.85773 0.00000 0.00000 -0.00003 -0.00003 1.85770 A36 1.91887 0.00000 0.00000 0.00004 0.00004 1.91890 A37 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90377 A38 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A39 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A40 2.35203 0.00000 0.00000 0.00001 0.00001 2.35203 A41 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A42 1.90272 0.00000 0.00000 0.00001 0.00001 1.90273 A43 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A44 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A45 1.98199 0.00000 0.00000 -0.00001 -0.00001 1.98199 A46 1.92123 0.00001 0.00000 0.00007 0.00007 1.92129 A47 1.87549 0.00000 0.00000 -0.00002 -0.00002 1.87547 A48 1.91894 0.00000 0.00000 -0.00005 -0.00005 1.91889 A49 1.90376 0.00000 0.00000 0.00002 0.00002 1.90378 A50 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85772 A51 1.74426 0.00000 0.00000 0.00002 0.00002 1.74428 D1 -1.14986 0.00000 0.00000 -0.00001 -0.00001 -1.14986 D2 -2.95352 0.00000 0.00000 -0.00006 -0.00006 -2.95358 D3 0.58772 0.00000 0.00000 0.00006 0.00006 0.58778 D4 1.82224 0.00000 0.00000 -0.00005 -0.00005 1.82219 D5 0.01857 0.00000 0.00000 -0.00010 -0.00010 0.01847 D6 -2.72336 0.00000 0.00000 0.00001 0.00001 -2.72335 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 2.97273 0.00000 0.00000 0.00003 0.00003 2.97276 D9 -2.97284 0.00000 0.00000 0.00008 0.00008 -2.97276 D10 -0.00008 0.00000 0.00000 0.00007 0.00007 0.00000 D11 -3.05041 0.00000 0.00000 -0.00025 -0.00025 -3.05066 D12 1.00426 0.00000 0.00000 -0.00026 -0.00026 1.00400 D13 -0.94281 0.00000 0.00000 -0.00019 -0.00019 -0.94299 D14 -0.92713 0.00000 0.00000 -0.00028 -0.00028 -0.92741 D15 3.12753 0.00000 0.00000 -0.00029 -0.00029 3.12725 D16 1.18047 0.00000 0.00000 -0.00021 -0.00021 1.18026 D17 1.12203 0.00000 0.00000 -0.00026 -0.00026 1.12177 D18 -1.10649 0.00000 0.00000 -0.00027 -0.00027 -1.10676 D19 -3.05356 0.00000 0.00000 -0.00020 -0.00020 -3.05375 D20 -2.72184 0.00000 0.00000 -0.00032 -0.00032 -2.72216 D21 1.54513 0.00000 0.00000 -0.00029 -0.00029 1.54484 D22 -0.56195 0.00000 0.00000 -0.00025 -0.00025 -0.56220 D23 -0.96524 0.00000 0.00000 -0.00024 -0.00024 -0.96549 D24 -2.98146 0.00000 0.00000 -0.00022 -0.00022 -2.98168 D25 1.19465 0.00000 0.00000 -0.00018 -0.00018 1.19447 D26 0.80505 0.00000 0.00000 -0.00020 -0.00020 0.80485 D27 -1.21117 0.00000 0.00000 -0.00017 -0.00017 -1.21134 D28 2.96494 0.00000 0.00000 -0.00013 -0.00013 2.96481 D29 1.14981 0.00000 0.00000 0.00005 0.00005 1.14986 D30 -1.82224 0.00000 0.00000 0.00006 0.00006 -1.82219 D31 2.95345 0.00000 0.00000 0.00010 0.00010 2.95355 D32 -0.01860 0.00000 0.00000 0.00011 0.00011 -0.01849 D33 -0.58786 0.00000 0.00000 0.00007 0.00007 -0.58779 D34 2.72327 0.00000 0.00000 0.00008 0.00008 2.72335 D35 -1.00374 0.00000 0.00000 -0.00031 -0.00031 -1.00405 D36 3.05087 0.00000 0.00000 -0.00024 -0.00024 3.05063 D37 0.94325 0.00000 0.00000 -0.00030 -0.00030 0.94296 D38 -3.12697 0.00000 0.00000 -0.00034 -0.00034 -3.12731 D39 0.92764 0.00000 0.00000 -0.00027 -0.00027 0.92737 D40 -1.17997 0.00000 0.00000 -0.00033 -0.00033 -1.18030 D41 1.10696 0.00000 0.00000 -0.00025 -0.00025 1.10671 D42 -1.12162 0.00000 0.00000 -0.00018 -0.00018 -1.12180 D43 3.05396 0.00000 0.00000 -0.00024 -0.00024 3.05372 D44 0.56249 0.00000 0.00000 -0.00026 -0.00026 0.56223 D45 2.72242 0.00000 0.00000 -0.00028 -0.00028 2.72214 D46 -1.54457 0.00000 0.00000 -0.00027 -0.00027 -1.54483 D47 -1.19425 0.00000 0.00000 -0.00019 -0.00019 -1.19444 D48 0.96569 0.00000 0.00000 -0.00021 -0.00021 0.96547 D49 2.98188 0.00000 0.00000 -0.00020 -0.00020 2.98169 D50 -2.96450 0.00000 0.00000 -0.00026 -0.00026 -2.96477 D51 -0.80457 0.00000 0.00000 -0.00029 -0.00029 -0.80485 D52 1.21163 0.00000 0.00000 -0.00027 -0.00027 1.21136 D53 -0.00029 0.00000 0.00000 0.00032 0.00032 0.00003 D54 1.77215 0.00000 0.00000 0.00016 0.00016 1.77231 D55 -1.86288 0.00000 0.00000 0.00026 0.00026 -1.86262 D56 -1.77249 0.00000 0.00000 0.00021 0.00021 -1.77228 D57 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D58 2.64811 0.00000 0.00000 0.00015 0.00015 2.64826 D59 1.86252 0.00000 0.00000 0.00012 0.00012 1.86264 D60 -2.64823 0.00000 0.00000 -0.00004 -0.00004 -2.64826 D61 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D62 1.94930 0.00000 0.00000 -0.00013 -0.00013 1.94917 D63 -1.20246 0.00000 0.00000 -0.00012 -0.00012 -1.20258 D64 -2.68728 0.00000 0.00000 -0.00009 -0.00009 -2.68737 D65 0.44414 0.00000 0.00000 -0.00008 -0.00008 0.44406 D66 -0.00564 0.00000 0.00000 -0.00003 -0.00003 -0.00567 D67 3.12579 0.00000 0.00000 -0.00002 -0.00002 3.12577 D68 0.67683 0.00000 0.00000 0.00027 0.00027 0.67710 D69 -1.25857 0.00000 0.00000 0.00035 0.00035 -1.25823 D70 2.43660 0.00000 0.00000 0.00026 0.00026 2.43686 D71 -1.94909 0.00000 0.00000 -0.00011 -0.00011 -1.94920 D72 1.20263 0.00000 0.00000 -0.00011 -0.00011 1.20252 D73 0.00576 0.00000 0.00000 -0.00007 -0.00007 0.00569 D74 -3.12570 0.00000 0.00000 -0.00008 -0.00008 -3.12577 D75 2.68739 0.00000 0.00000 -0.00002 -0.00002 2.68737 D76 -0.44407 0.00000 0.00000 -0.00002 -0.00002 -0.44409 D77 -0.35088 0.00000 0.00000 -0.00052 -0.00052 -0.35140 D78 -0.00034 0.00000 0.00000 0.00033 0.00033 -0.00001 D79 -2.16152 0.00000 0.00000 0.00029 0.00029 -2.16124 D80 2.09072 0.00000 0.00000 0.00031 0.00031 2.09103 D81 2.16085 0.00000 0.00000 0.00040 0.00040 2.16126 D82 -0.00033 0.00000 0.00000 0.00036 0.00036 0.00003 D83 -2.03127 0.00000 0.00000 0.00039 0.00039 -2.03089 D84 -2.09142 0.00000 0.00000 0.00038 0.00038 -2.09104 D85 2.03058 0.00000 0.00000 0.00034 0.00034 2.03092 D86 -0.00036 0.00000 0.00000 0.00037 0.00037 0.00001 D87 0.00925 0.00000 0.00000 -0.00002 -0.00002 0.00923 D88 -3.12430 0.00000 0.00000 -0.00003 -0.00003 -3.12433 D89 -0.00929 0.00000 0.00000 0.00006 0.00006 -0.00924 D90 3.12428 0.00000 0.00000 0.00006 0.00006 3.12434 D91 -0.59028 0.00000 0.00000 0.00033 0.00033 -0.58995 D92 1.60587 0.00000 0.00000 0.00033 0.00033 1.60620 D93 -2.61766 0.00000 0.00000 0.00032 0.00032 -2.61734 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001072 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-8.124809D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1624 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,21) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R14 R(7,17) 1.4893 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4892 -DE/DX = 0.0 ! ! R17 R(10,22) 2.232 -DE/DX = 0.0 ! ! R18 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R19 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R20 R(13,21) 1.523 -DE/DX = 0.0 ! ! R21 R(16,17) 1.409 -DE/DX = 0.0 ! ! R22 R(16,19) 1.409 -DE/DX = 0.0 ! ! R23 R(17,18) 1.2206 -DE/DX = 0.0 ! ! R24 R(19,20) 1.2206 -DE/DX = 0.0 ! ! R25 R(21,22) 1.1224 -DE/DX = 0.0 ! ! R26 R(21,23) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2171 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7313 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3284 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7483 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9747 -DE/DX = 0.0 ! ! A6 A(1,2,13) 119.9216 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0371 -DE/DX = 0.0 ! ! A8 A(7,2,13) 94.8341 -DE/DX = 0.0 ! ! A9 A(12,2,13) 116.2571 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.7545 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9714 -DE/DX = 0.0 ! ! A12 A(4,3,21) 119.9175 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0331 -DE/DX = 0.0 ! ! A14 A(9,3,21) 94.8362 -DE/DX = 0.0 ! ! A15 A(11,3,21) 116.2628 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2168 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3291 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7306 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.6154 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5779 -DE/DX = 0.0 ! ! A21 A(2,7,17) 100.0299 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.1499 -DE/DX = 0.0 ! ! A23 A(8,7,17) 120.5069 -DE/DX = 0.0 ! ! A24 A(9,7,17) 106.9982 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.5773 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.6265 -DE/DX = 0.0 ! ! A27 A(3,9,19) 100.0185 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.1492 -DE/DX = 0.0 ! ! A29 A(7,9,19) 106.9992 -DE/DX = 0.0 ! ! A30 A(10,9,19) 120.5061 -DE/DX = 0.0 ! ! A31 A(9,10,22) 104.5983 -DE/DX = 0.0 ! ! A32 A(2,13,14) 110.0804 -DE/DX = 0.0 ! ! A33 A(2,13,15) 107.4574 -DE/DX = 0.0 ! ! A34 A(2,13,21) 113.5613 -DE/DX = 0.0 ! ! A35 A(14,13,15) 106.4399 -DE/DX = 0.0 ! ! A36 A(14,13,21) 109.943 -DE/DX = 0.0 ! ! A37 A(15,13,21) 109.0782 -DE/DX = 0.0 ! ! A38 A(17,16,19) 107.9644 -DE/DX = 0.0 ! ! A39 A(7,17,16) 109.0177 -DE/DX = 0.0 ! ! A40 A(7,17,18) 134.7612 -DE/DX = 0.0 ! ! A41 A(16,17,18) 116.2188 -DE/DX = 0.0 ! ! A42 A(9,19,16) 109.0177 -DE/DX = 0.0 ! ! A43 A(9,19,20) 134.7618 -DE/DX = 0.0 ! ! A44 A(16,19,20) 116.2183 -DE/DX = 0.0 ! ! A45 A(3,21,13) 113.5599 -DE/DX = 0.0 ! ! A46 A(3,21,22) 110.0783 -DE/DX = 0.0 ! ! A47 A(3,21,23) 107.4578 -DE/DX = 0.0 ! ! A48 A(13,21,22) 109.9472 -DE/DX = 0.0 ! ! A49 A(13,21,23) 109.0775 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.4397 -DE/DX = 0.0 ! ! A51 A(10,22,21) 99.9387 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.8819 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2245 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 33.6741 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 104.4068 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.0641 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -156.0373 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0017 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3249 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3309 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0043 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.7757 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.5396 -DE/DX = 0.0 ! ! D13 D(1,2,7,17) -54.0188 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.1208 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.1945 -DE/DX = 0.0 ! ! D16 D(12,2,7,17) 67.6361 -DE/DX = 0.0 ! ! D17 D(13,2,7,8) 64.2873 -DE/DX = 0.0 ! ! D18 D(13,2,7,9) -63.3974 -DE/DX = 0.0 ! ! D19 D(13,2,7,17) -174.9558 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -155.95 -DE/DX = 0.0 ! ! D21 D(1,2,13,15) 88.5292 -DE/DX = 0.0 ! ! D22 D(1,2,13,21) -32.1975 -DE/DX = 0.0 ! ! D23 D(7,2,13,14) -55.3043 -DE/DX = 0.0 ! ! D24 D(7,2,13,15) -170.825 -DE/DX = 0.0 ! ! D25 D(7,2,13,21) 68.4483 -DE/DX = 0.0 ! ! D26 D(12,2,13,14) 46.126 -DE/DX = 0.0 ! ! D27 D(12,2,13,15) -69.3947 -DE/DX = 0.0 ! ! D28 D(12,2,13,21) 169.8786 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.8793 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -104.4068 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2204 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.0658 -DE/DX = 0.0 ! ! D33 D(21,3,4,1) -33.6819 -DE/DX = 0.0 ! ! D34 D(21,3,4,6) 156.0319 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.5101 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.8018 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) 54.0445 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.1622 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.1497 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) -67.6076 -DE/DX = 0.0 ! ! D41 D(21,3,9,7) 63.4241 -DE/DX = 0.0 ! ! D42 D(21,3,9,10) -64.264 -DE/DX = 0.0 ! ! D43 D(21,3,9,19) 174.9787 -DE/DX = 0.0 ! ! D44 D(4,3,21,13) 32.228 -DE/DX = 0.0 ! ! D45 D(4,3,21,22) 155.9833 -DE/DX = 0.0 ! ! D46 D(4,3,21,23) -88.4972 -DE/DX = 0.0 ! ! D47 D(9,3,21,13) -68.4255 -DE/DX = 0.0 ! ! D48 D(9,3,21,22) 55.3298 -DE/DX = 0.0 ! ! D49 D(9,3,21,23) 170.8493 -DE/DX = 0.0 ! ! D50 D(11,3,21,13) -169.8535 -DE/DX = 0.0 ! ! D51 D(11,3,21,22) -46.0982 -DE/DX = 0.0 ! ! D52 D(11,3,21,23) 69.4213 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0168 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5365 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) -106.7353 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5563 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0029 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) 151.7253 -DE/DX = 0.0 ! ! D59 D(17,7,9,3) 106.7143 -DE/DX = 0.0 ! ! D60 D(17,7,9,10) -151.7324 -DE/DX = 0.0 ! ! D61 D(17,7,9,19) -0.0042 -DE/DX = 0.0 ! ! D62 D(2,7,17,16) 111.6868 -DE/DX = 0.0 ! ! D63 D(2,7,17,18) -68.8957 -DE/DX = 0.0 ! ! D64 D(8,7,17,16) -153.9701 -DE/DX = 0.0 ! ! D65 D(8,7,17,18) 25.4474 -DE/DX = 0.0 ! ! D66 D(9,7,17,16) -0.323 -DE/DX = 0.0 ! ! D67 D(9,7,17,18) 179.0944 -DE/DX = 0.0 ! ! D68 D(3,9,10,22) 38.7797 -DE/DX = 0.0 ! ! D69 D(7,9,10,22) -72.1109 -DE/DX = 0.0 ! ! D70 D(19,9,10,22) 139.6069 -DE/DX = 0.0 ! ! D71 D(3,9,19,16) -111.6749 -DE/DX = 0.0 ! ! D72 D(3,9,19,20) 68.9058 -DE/DX = 0.0 ! ! D73 D(7,9,19,16) 0.3301 -DE/DX = 0.0 ! ! D74 D(7,9,19,20) -179.0892 -DE/DX = 0.0 ! ! D75 D(10,9,19,16) 153.976 -DE/DX = 0.0 ! ! D76 D(10,9,19,20) -25.4433 -DE/DX = 0.0 ! ! D77 D(9,10,22,21) -20.1039 -DE/DX = 0.0 ! ! D78 D(2,13,21,3) -0.0196 -DE/DX = 0.0 ! ! D79 D(2,13,21,22) -123.8462 -DE/DX = 0.0 ! ! D80 D(2,13,21,23) 119.7894 -DE/DX = 0.0 ! ! D81 D(14,13,21,3) 123.8077 -DE/DX = 0.0 ! ! D82 D(14,13,21,22) -0.0189 -DE/DX = 0.0 ! ! D83 D(14,13,21,23) -116.3833 -DE/DX = 0.0 ! ! D84 D(15,13,21,3) -119.8296 -DE/DX = 0.0 ! ! D85 D(15,13,21,22) 116.3438 -DE/DX = 0.0 ! ! D86 D(15,13,21,23) -0.0206 -DE/DX = 0.0 ! ! D87 D(19,16,17,7) 0.5298 -DE/DX = 0.0 ! ! D88 D(19,16,17,18) -179.0092 -DE/DX = 0.0 ! ! D89 D(17,16,19,9) -0.5324 -DE/DX = 0.0 ! ! D90 D(17,16,19,20) 179.008 -DE/DX = 0.0 ! ! D91 D(3,21,22,10) -33.8207 -DE/DX = 0.0 ! ! D92 D(13,21,22,10) 92.0098 -DE/DX = 0.0 ! ! D93 D(23,21,22,10) -149.9809 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955100 0.733671 1.393348 2 6 0 -1.318120 1.399057 0.224555 3 6 0 -1.374528 -1.314909 0.226773 4 6 0 -0.984116 -0.663278 1.394485 5 1 0 -0.504313 1.280881 2.235212 6 1 0 -0.556351 -1.227378 2.237216 7 6 0 0.337232 0.710488 -0.984436 8 1 0 -0.013546 1.362174 -1.788647 9 6 0 0.307789 -0.697673 -0.983546 10 1 0 -0.069984 -1.335125 -1.786923 11 1 0 -1.239959 -2.405018 0.133126 12 1 0 -1.138487 2.482494 0.129117 13 6 0 -2.369104 0.824244 -0.662410 14 1 0 -2.238341 1.203450 -1.710721 15 1 0 -3.363291 1.213522 -0.304374 16 8 0 2.108405 -0.030078 0.388544 17 6 0 1.478302 1.122644 -0.120733 18 8 0 1.961106 2.192949 0.212626 19 6 0 1.430700 -1.156092 -0.119390 20 8 0 1.868419 -2.245224 0.215234 21 6 0 -2.400928 -0.698388 -0.660972 22 1 0 -2.286514 -1.084780 -1.708585 23 1 0 -3.410373 -1.045098 -0.301879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393054 0.000000 3 C 2.394472 2.714552 0.000000 4 C 1.397250 2.394477 1.393053 0.000000 5 H 1.100628 2.172323 3.395471 2.171816 0.000000 6 H 2.171825 3.395475 2.172315 1.100630 2.508800 7 C 2.706385 2.162401 2.915370 3.048354 3.376341 8 H 3.377371 2.399220 3.616761 3.895741 4.054492 9 C 3.048485 2.915367 2.162416 2.706517 3.864530 10 H 3.895827 3.616578 2.399420 3.377629 4.817644 11 H 3.394211 3.805976 1.102369 2.165674 4.306483 12 H 2.165709 1.102367 3.805985 3.394240 2.506329 13 C 2.496749 1.490532 2.521072 2.891666 3.475943 14 H 3.391555 2.151828 3.292747 3.834065 4.310828 15 H 2.985281 2.120593 3.260407 3.474043 3.824629 16 O 3.313307 3.716233 3.715882 3.313087 3.457613 17 C 2.892263 2.831184 3.768430 3.398368 3.083225 18 O 3.468120 3.373979 4.840632 4.269562 3.316778 19 C 3.398767 3.768699 2.830964 2.892407 3.902212 20 O 4.270132 4.840961 3.373771 3.468451 4.705698 21 C 2.891616 2.521092 1.490532 2.496696 3.987798 22 H 3.834243 3.293063 2.151811 3.391600 4.932153 23 H 3.473641 3.260146 2.120598 2.984989 4.504686 6 7 8 9 10 6 H 0.000000 7 C 3.864305 0.000000 8 H 4.817467 1.092930 0.000000 9 C 3.376482 1.408469 2.234818 0.000000 10 H 4.054855 2.234802 2.697889 1.092919 0.000000 11 H 2.506262 3.666450 4.403298 2.560763 2.490000 12 H 4.306520 2.560811 2.489665 3.666496 4.403081 13 C 3.987864 2.727801 2.665789 3.095984 3.348635 14 H 4.931959 2.721043 2.231810 3.259728 3.339452 15 H 4.505173 3.795971 3.666872 4.194135 4.420342 16 O 3.457172 2.360205 3.343831 2.360197 3.343827 17 C 3.901581 1.489260 2.250539 2.329828 3.348732 18 O 4.704805 2.503520 2.931643 3.538358 4.535507 19 C 3.083349 2.329828 3.348721 1.489243 2.250505 20 O 3.317218 3.538358 4.535488 2.503509 2.931607 21 C 3.475886 3.096302 3.349203 2.727857 2.665802 22 H 4.310817 3.260586 3.340715 2.721386 2.231998 23 H 3.824352 4.194343 4.420846 3.796065 3.667107 11 12 13 14 15 11 H 0.000000 12 H 4.888567 0.000000 13 C 3.512262 2.211499 0.000000 14 H 4.173437 2.496124 1.122431 0.000000 15 H 4.218267 2.597683 1.126114 1.800951 0.000000 16 O 4.113042 4.113712 4.677869 4.982239 5.653859 17 C 4.460693 2.959595 3.896793 4.043269 4.845926 18 O 5.603074 3.114208 4.624907 4.723741 5.438361 19 C 2.959054 4.461142 4.319157 4.643450 5.350854 20 O 3.113566 5.603590 5.305516 5.698082 6.293148 21 C 2.211566 3.512266 1.522966 2.178393 2.169955 22 H 2.496038 4.173794 2.178457 2.288738 2.900594 23 H 2.597943 4.217953 2.169946 2.900770 2.259112 16 17 18 19 20 16 O 0.000000 17 C 1.408957 0.000000 18 O 2.234836 1.220566 0.000000 19 C 1.408967 2.279233 3.406998 0.000000 20 O 2.234838 3.406993 4.439142 1.220566 0.000000 21 C 4.677842 4.319311 5.305690 3.896688 4.624691 22 H 4.982536 4.644118 5.698845 4.043304 4.723472 23 H 5.653659 5.350800 6.293048 4.845783 5.438139 21 22 23 21 C 0.000000 22 H 1.122445 0.000000 23 H 1.126115 1.800960 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846315 -0.698962 1.435922 2 6 0 1.303685 -1.357315 0.296631 3 6 0 1.303326 1.357237 0.297203 4 6 0 0.846113 0.698288 1.436210 5 1 0 0.349426 -1.254970 2.245452 6 1 0 0.349004 1.253830 2.245928 7 6 0 -0.277337 -0.704211 -1.026171 8 1 0 0.142126 -1.348904 -1.802648 9 6 0 -0.277330 0.704258 -1.026122 10 1 0 0.142178 1.348985 -1.802531 11 1 0 1.152962 2.444240 0.192170 12 1 0 1.153720 -2.444326 0.191132 13 6 0 2.401750 -0.761196 -0.516130 14 1 0 2.352293 -1.143677 -1.570223 15 1 0 3.376445 -1.129399 -0.088895 16 8 0 -2.154925 0.000002 0.218543 17 6 0 -1.467012 -1.139605 -0.243227 18 8 0 -1.949506 -2.219566 0.057878 19 6 0 -1.467037 1.139628 -0.243247 20 8 0 -1.949580 2.219575 0.057829 21 6 0 2.401712 0.761770 -0.515602 22 1 0 2.352585 1.145060 -1.569432 23 1 0 3.376240 1.129713 -0.087760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577923 0.8580674 0.6509362 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45831 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55276 -1.45886 -1.44115 -1.36646 -1.22986 1 1 C 1S 0.15968 0.31985 0.01524 0.04306 -0.13542 2 1PX 0.00401 0.03967 -0.00257 0.00820 -0.02623 3 1PY 0.02424 0.05081 -0.00942 0.00438 -0.02794 4 1PZ -0.04880 -0.08106 -0.00689 -0.00718 0.00022 5 2 C 1S 0.16410 0.32433 0.02865 0.04227 -0.06688 6 1PX -0.01292 0.02509 -0.00933 0.00833 -0.04830 7 1PY 0.04562 0.09020 -0.00091 0.00723 -0.02181 8 1PZ 0.00174 0.01982 -0.00137 0.00709 -0.04770 9 3 C 1S 0.16410 0.32432 -0.02867 0.04227 -0.06695 10 1PX -0.01291 0.02512 0.00933 0.00834 -0.04831 11 1PY -0.04562 -0.09020 -0.00090 -0.00723 0.02182 12 1PZ 0.00172 0.01980 0.00137 0.00709 -0.04770 13 4 C 1S 0.15968 0.31985 -0.01524 0.04305 -0.13546 14 1PX 0.00402 0.03968 0.00256 0.00820 -0.02624 15 1PY -0.02422 -0.05077 -0.00943 -0.00437 0.02791 16 1PZ -0.04882 -0.08108 0.00689 -0.00718 0.00025 17 5 H 1S 0.04279 0.07927 0.00770 0.01248 -0.04090 18 6 H 1S 0.04279 0.07927 -0.00770 0.01247 -0.04092 19 7 C 1S 0.27777 0.05451 0.06803 -0.09187 0.49035 20 1PX -0.05579 0.06935 -0.03331 0.02351 -0.04159 21 1PY 0.05363 0.01291 -0.04522 -0.05777 0.11867 22 1PZ 0.05678 0.00641 0.02263 -0.00699 -0.00509 23 8 H 1S 0.07382 0.03185 0.02617 -0.01335 0.15280 24 9 C 1S 0.27777 0.05450 -0.06803 -0.09187 0.49034 25 1PX -0.05579 0.06935 0.03331 0.02351 -0.04160 26 1PY -0.05363 -0.01291 -0.04522 0.05777 -0.11867 27 1PZ 0.05678 0.00641 -0.02263 -0.00698 -0.00510 28 10 H 1S 0.07382 0.03185 -0.02617 -0.01335 0.15279 29 11 H 1S 0.04767 0.08509 -0.01462 0.01425 -0.00935 30 12 H 1S 0.04767 0.08509 0.01461 0.01425 -0.00933 31 13 C 1S 0.13037 0.31738 0.00883 0.04588 -0.10827 32 1PX -0.03398 -0.05781 -0.00423 -0.00406 -0.00984 33 1PY 0.01792 0.04585 -0.00463 0.00617 -0.01943 34 1PZ 0.01923 0.04786 0.00166 0.00799 -0.02794 35 14 H 1S 0.04218 0.09584 0.00402 0.01255 -0.01953 36 15 H 1S 0.03754 0.09895 0.00272 0.01603 -0.04615 37 16 O 1S 0.47892 -0.30209 0.00001 -0.45841 -0.47563 38 1PX 0.12401 -0.04807 0.00000 -0.09048 0.01488 39 1PY 0.00000 0.00000 -0.12204 0.00000 0.00000 40 1PZ -0.08049 0.03868 0.00000 0.06069 -0.01316 41 17 C 1S 0.36851 -0.16731 0.33429 0.06017 0.08396 42 1PX -0.02041 0.07763 -0.07758 -0.04096 0.17730 43 1PY 0.06970 -0.00008 -0.17617 -0.29544 -0.00658 44 1PZ 0.02058 -0.03353 0.04936 0.02625 -0.12623 45 18 O 1S 0.21636 -0.18755 0.54584 0.51075 -0.06533 46 1PX 0.03652 -0.01657 0.07297 0.06202 0.02905 47 1PY 0.09321 -0.06583 0.15915 0.10020 -0.01950 48 1PZ -0.02105 0.01400 -0.04516 -0.03821 -0.02206 49 19 C 1S 0.36851 -0.16732 -0.33428 0.06017 0.08396 50 1PX -0.02041 0.07763 0.07758 -0.04098 0.17730 51 1PY -0.06970 0.00007 -0.17617 0.29544 0.00657 52 1PZ 0.02058 -0.03353 -0.04935 0.02625 -0.12623 53 20 O 1S 0.21636 -0.18757 -0.54583 0.51075 -0.06533 54 1PX 0.03652 -0.01657 -0.07298 0.06202 0.02905 55 1PY -0.09321 0.06583 0.15915 -0.10020 0.01950 56 1PZ -0.02105 0.01400 0.04515 -0.03821 -0.02206 57 21 C 1S 0.13037 0.31737 -0.00884 0.04589 -0.10833 58 1PX -0.03398 -0.05781 0.00423 -0.00406 -0.00982 59 1PY -0.01794 -0.04589 -0.00463 -0.00617 0.01942 60 1PZ 0.01921 0.04782 -0.00167 0.00798 -0.02793 61 22 H 1S 0.04217 0.09583 -0.00403 0.01255 -0.01956 62 23 H 1S 0.03755 0.09895 -0.00272 0.01604 -0.04618 6 7 8 9 10 O O O O O Eigenvalues -- -1.19319 -1.18303 -0.96999 -0.89294 -0.87034 1 1 C 1S -0.42173 0.24264 -0.04285 0.32078 -0.20721 2 1PX 0.02539 0.03662 -0.02533 -0.01041 0.07525 3 1PY -0.09729 -0.14493 0.02596 -0.18554 -0.21844 4 1PZ -0.00612 -0.09306 0.00680 -0.02518 -0.19213 5 2 C 1S -0.02460 0.48246 -0.07962 0.05910 0.39290 6 1PX 0.12513 0.01795 -0.06529 -0.18033 -0.01951 7 1PY -0.01749 0.00556 -0.00328 0.00658 -0.10806 8 1PZ -0.16056 0.02122 -0.02529 0.24535 -0.02039 9 3 C 1S -0.02471 -0.48244 0.07959 -0.05920 0.39290 10 1PX 0.12513 -0.01798 0.06530 0.18037 -0.01947 11 1PY 0.01759 0.00556 -0.00328 0.00671 0.10806 12 1PZ -0.16054 -0.02120 0.02529 -0.24530 -0.02040 13 4 C 1S -0.42177 -0.24254 0.04284 -0.32075 -0.20728 14 1PX 0.02536 -0.03659 0.02532 0.01046 0.07520 15 1PY 0.09727 -0.14500 0.02596 -0.18559 0.21850 16 1PZ -0.00606 0.09300 -0.00679 0.02514 -0.19203 17 5 H 1S -0.14687 0.08762 -0.01448 0.17200 -0.12013 18 6 H 1S -0.14689 -0.08759 0.01447 -0.17198 -0.12016 19 7 C 1S 0.00591 0.10853 0.32487 -0.04766 -0.00365 20 1PX 0.01816 0.02358 -0.09828 -0.00509 0.09292 21 1PY 0.00021 -0.06040 -0.17000 0.02701 -0.03552 22 1PZ -0.02758 0.02660 0.04123 0.02335 0.00841 23 8 H 1S 0.02200 0.06188 0.14652 -0.04844 0.02922 24 9 C 1S 0.00591 -0.10859 -0.32485 0.04766 -0.00369 25 1PX 0.01816 -0.02355 0.09828 0.00504 0.09291 26 1PY -0.00021 -0.06038 -0.17002 0.02702 0.03549 27 1PZ -0.02757 -0.02662 -0.04124 -0.02333 0.00843 28 10 H 1S 0.02200 -0.06189 -0.14652 0.04842 0.02918 29 11 H 1S -0.00248 -0.18219 0.02047 -0.01989 0.22290 30 12 H 1S -0.00243 0.18220 -0.02049 0.01982 0.22291 31 13 C 1S 0.43058 0.25078 -0.09323 -0.36449 -0.17870 32 1PX 0.02291 -0.07077 0.00284 -0.00800 -0.16328 33 1PY 0.08282 -0.12607 0.04526 0.17111 -0.16089 34 1PZ -0.03279 0.05419 -0.02077 0.02563 0.09817 35 14 H 1S 0.16479 0.09440 -0.03006 -0.19092 -0.08805 36 15 H 1S 0.15310 0.09459 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0.12797 0.02060 -0.00034 11 1PY -0.12783 -0.01966 -0.07957 -0.31626 0.01814 12 1PZ 0.25437 0.32593 -0.23246 0.11981 -0.00833 13 4 C 1S -0.21416 -0.27414 -0.13015 -0.15668 0.00955 14 1PX 0.09214 0.01937 0.10904 -0.19583 0.00804 15 1PY -0.09842 -0.25672 0.47671 0.24807 -0.01243 16 1PZ -0.04855 0.05044 -0.28138 0.35544 -0.00916 17 5 H 1S -0.26474 0.26523 -0.09684 0.24161 -0.00532 18 6 H 1S 0.26477 0.26527 0.09678 -0.24164 0.00532 19 7 C 1S -0.00099 -0.00948 0.00052 0.00997 -0.02566 20 1PX -0.02437 0.00077 -0.00201 0.01024 -0.03103 21 1PY 0.00968 0.01052 0.00230 -0.00215 -0.26424 22 1PZ -0.00567 0.00099 -0.01844 0.00449 -0.01086 23 8 H 1S 0.00855 0.02396 -0.00135 -0.01037 -0.07846 24 9 C 1S 0.00100 -0.00948 -0.00053 -0.00997 0.02566 25 1PX 0.02437 0.00077 0.00200 -0.01025 0.03102 26 1PY 0.00969 -0.01051 0.00229 -0.00215 -0.26425 27 1PZ 0.00567 0.00100 0.01844 -0.00449 0.01086 28 10 H 1S -0.00857 0.02395 0.00137 0.01037 0.07847 29 11 H 1S 0.18708 -0.03240 0.16060 0.15242 -0.01490 30 12 H 1S 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0.92119 7 1PY 0.99816 8 1PZ 0.91753 9 3 C 1S 1.24655 10 1PX 0.92121 11 1PY 0.99817 12 1PZ 0.91750 13 4 C 1S 1.22424 14 1PX 1.01846 15 1PY 0.94646 16 1PZ 0.96121 17 5 H 1S 0.84729 18 6 H 1S 0.84729 19 7 C 1S 1.24875 20 1PX 0.97692 21 1PY 0.95411 22 1PZ 1.02710 23 8 H 1S 0.82673 24 9 C 1S 1.24874 25 1PX 0.97694 26 1PY 0.95411 27 1PZ 1.02711 28 10 H 1S 0.82674 29 11 H 1S 0.86127 30 12 H 1S 0.86128 31 13 C 1S 1.21283 32 1PX 0.97704 33 1PY 0.94786 34 1PZ 1.00231 35 14 H 1S 0.90990 36 15 H 1S 0.90062 37 16 O 1S 1.88316 38 1PX 1.50354 39 1PY 1.18981 40 1PZ 1.68215 41 17 C 1S 1.23845 42 1PX 0.82392 43 1PY 0.83881 44 1PZ 0.77770 45 18 O 1S 1.91056 46 1PX 1.60603 47 1PY 1.25600 48 1PZ 1.49266 49 19 C 1S 1.23845 50 1PX 0.82393 51 1PY 0.83881 52 1PZ 0.77770 53 20 O 1S 1.91056 54 1PX 1.60602 55 1PY 1.25602 56 1PZ 1.49266 57 21 C 1S 1.21283 58 1PX 0.97701 59 1PY 0.94788 60 1PZ 1.00232 61 22 H 1S 0.90990 62 23 H 1S 0.90062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150338 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678887 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265262 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140033 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909899 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900620 Mulliken charges: 1 1 C -0.150338 2 C -0.083422 3 C -0.083434 4 C -0.150365 5 H 0.152711 6 H 0.152711 7 C -0.206882 8 H 0.173266 9 C -0.206894 10 H 0.173263 11 H 0.138732 12 H 0.138724 13 C -0.140036 14 H 0.090097 15 H 0.099382 16 O -0.258665 17 C 0.321111 18 O -0.265259 19 C 0.321113 20 O -0.265262 21 C -0.140033 22 H 0.090101 23 H 0.099380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002374 2 C 0.055303 3 C 0.055298 4 C 0.002345 7 C -0.033616 9 C -0.033631 13 C 0.049443 16 O -0.258665 17 C 0.321111 18 O -0.265259 19 C 0.321113 20 O -0.265262 21 C 0.049447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8570 Y= -0.0001 Z= -1.9278 Tot= 6.1661 N-N= 4.686195771566D+02 E-N=-8.394426876737D+02 KE=-4.711699416085D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.552755 -1.375334 2 O -1.458858 -1.329353 3 O -1.441146 -1.216357 4 O -1.366465 -1.144875 5 O -1.229863 -1.107354 6 O -1.193193 -1.116113 7 O -1.183027 -1.103149 8 O -0.969989 -0.881476 9 O -0.892939 -0.838911 10 O -0.870342 -0.818083 11 O -0.832184 -0.756422 12 O -0.810488 -0.750105 13 O -0.680801 -0.643562 14 O -0.660680 -0.628243 15 O -0.648517 -0.641989 16 O -0.643667 -0.595296 17 O -0.629221 -0.596535 18 O -0.600272 -0.573479 19 O -0.585630 -0.525007 20 O -0.571616 -0.501759 21 O -0.552365 -0.517263 22 O -0.546171 -0.515958 23 O -0.540533 -0.510721 24 O -0.529753 -0.515294 25 O -0.525060 -0.510249 26 O -0.480016 -0.467952 27 O -0.472916 -0.496351 28 O -0.458315 -0.447346 29 O -0.452965 -0.426347 30 O -0.445663 -0.441762 31 O -0.429012 -0.393958 32 O -0.423338 -0.394596 33 O -0.368434 -0.388059 34 O -0.345049 -0.389238 35 V -0.035699 -0.295901 36 V -0.020144 -0.298246 37 V 0.028719 -0.261583 38 V 0.056022 -0.225881 39 V 0.068497 -0.247489 40 V 0.069141 -0.244418 41 V 0.093908 -0.254599 42 V 0.106597 -0.209061 43 V 0.114135 -0.243325 44 V 0.116293 -0.246631 45 V 0.117535 -0.282084 46 V 0.128175 -0.301957 47 V 0.134129 -0.287895 48 V 0.138223 -0.203865 49 V 0.141649 -0.218982 50 V 0.143225 -0.266469 51 V 0.146258 -0.265039 52 V 0.150754 -0.270561 53 V 0.152055 -0.239440 54 V 0.155404 -0.249319 55 V 0.158261 -0.245558 56 V 0.161970 -0.216422 57 V 0.175017 -0.214906 58 V 0.183430 -0.171001 59 V 0.191507 -0.191137 60 V 0.197715 -0.109579 61 V 0.229119 -0.078741 62 V 0.232481 -0.087477 Total kinetic energy from orbitals=-4.711699416085D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RAM1|ZDO|C10H10O3|JP1713|28-Jan-201 6|0||# opt=(calcfc,ts,noeigen) ram1 geom=connectivity genchk pop=full gfprint||Title Card Required||0,1|C,-0.9551000796,0.7336705157,1.39334 84859|C,-1.3181198879,1.399056609,0.2245552552|C,-1.3745280668,-1.3149 086897,0.2267731465|C,-0.984116354,-0.6632778668,1.3944853984|H,-0.504 3129488,1.2808809177,2.2352121017|H,-0.5563514007,-1.2273782082,2.2372 15513|C,0.337231966,0.7104881737,-0.9844360698|H,-0.0135458983,1.36217 39303,-1.7886472863|C,0.307789084,-0.697672707,-0.9835461447|H,-0.0699 835935,-1.3351245027,-1.7869228451|H,-1.2399589869,-2.4050179315,0.133 1256108|H,-1.1384873092,2.4824938869,0.129117487|C,-2.3691042727,0.824 244421,-0.662410359|H,-2.2383406851,1.2034500097,-1.7107208533|H,-3.36 32905266,1.2135219419,-0.3043744177|O,2.1084047047,-0.0300782625,0.388 5444631|C,1.4783020265,1.1226437317,-0.1207326117|O,1.9611062281,2.192 9487469,0.212626022|C,1.4306999499,-1.1560917783,-0.1193895049|O,1.868 4193879,-2.2452243026,0.2152337979|C,-2.4009282876,-0.6983882651,-0.66 0971687|H,-2.28651419,-1.0847797077,-1.7085852489|H,-3.4103733094,-1.0 450980523,-0.3018787429||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515 048|RMSD=5.551e-009|RMSF=6.806e-006|Dipole=-2.2453695,0.0464349,-0.917 2399|PG=C01 [X(C10H10O3)]||@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 15:16:56 2016.