Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11456. 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 15-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo2.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.29577 -0.65015 -0.47309 H -3.07622 -1.28733 -0.85701 C -2.29575 0.69191 -0.47287 H -3.07616 1.32929 -0.85652 C -1.06751 1.32313 0.15686 H -1.09294 2.42993 0.14605 C -1.06757 -1.28168 0.15639 H -1.09302 -2.38846 0.14518 C 0.69213 0.75816 -1.03667 H 0.73014 1.21037 -2.04615 C 0.69217 -0.79938 -1.0369 H 0.73038 -1.25138 -2.04645 C -0.96813 -0.75164 1.61033 H -1.81458 -1.13916 2.20294 H -0.04936 -1.14644 2.08004 C -0.96826 0.79256 1.61061 H -1.81491 1.17968 2.20319 H -0.04969 1.1874 2.08068 O 1.94993 -1.17831 -0.43761 O 1.94996 1.1369 -0.43757 C 2.56913 -0.02071 0.15036 H 2.39355 -0.02078 1.23543 H 3.62409 -0.02064 -0.15904 Add virtual bond connecting atoms C9 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and C7 Dist= 4.12D+00. The following ModRedundant input section has been read: B 7 11 F B 5 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0782 estimate D2E/DX2 ! ! R2 R(1,3) 1.3421 estimate D2E/DX2 ! ! R3 R(1,7) 1.5177 estimate D2E/DX2 ! ! R4 R(3,4) 1.0782 estimate D2E/DX2 ! ! R5 R(3,5) 1.5178 estimate D2E/DX2 ! ! R6 R(5,6) 1.1071 estimate D2E/DX2 ! ! R7 R(5,9) 2.2 Frozen ! ! R8 R(5,16) 1.5507 estimate D2E/DX2 ! ! R9 R(7,8) 1.1071 estimate D2E/DX2 ! ! R10 R(7,11) 2.1802 Frozen ! ! R11 R(7,13) 1.5507 estimate D2E/DX2 ! ! R12 R(9,10) 1.1068 estimate D2E/DX2 ! ! R13 R(9,11) 1.5575 estimate D2E/DX2 ! ! R14 R(9,20) 1.4438 estimate D2E/DX2 ! ! R15 R(11,12) 1.1068 estimate D2E/DX2 ! ! R16 R(11,19) 1.4439 estimate D2E/DX2 ! ! R17 R(13,14) 1.1036 estimate D2E/DX2 ! ! R18 R(13,15) 1.1048 estimate D2E/DX2 ! ! R19 R(13,16) 1.5442 estimate D2E/DX2 ! ! R20 R(16,17) 1.1036 estimate D2E/DX2 ! ! R21 R(16,18) 1.1048 estimate D2E/DX2 ! ! R22 R(19,21) 1.4385 estimate D2E/DX2 ! ! R23 R(20,21) 1.4384 estimate D2E/DX2 ! ! R24 R(21,22) 1.0992 estimate D2E/DX2 ! ! R25 R(21,23) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.2307 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.1794 estimate D2E/DX2 ! ! A3 A(3,1,7) 114.5832 estimate D2E/DX2 ! ! A4 A(1,3,4) 126.2346 estimate D2E/DX2 ! ! A5 A(1,3,5) 114.5802 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.1785 estimate D2E/DX2 ! ! A7 A(3,5,6) 113.1487 estimate D2E/DX2 ! ! A8 A(3,5,9) 108.3835 estimate D2E/DX2 ! ! A9 A(3,5,16) 107.3649 estimate D2E/DX2 ! ! A10 A(6,5,9) 105.6524 estimate D2E/DX2 ! ! A11 A(6,5,16) 110.6502 estimate D2E/DX2 ! ! A12 A(9,5,16) 111.6867 estimate D2E/DX2 ! ! A13 A(1,7,8) 113.151 estimate D2E/DX2 ! ! A14 A(1,7,11) 109.5188 estimate D2E/DX2 ! ! A15 A(1,7,13) 107.3693 estimate D2E/DX2 ! ! A16 A(8,7,11) 103.5423 estimate D2E/DX2 ! ! A17 A(8,7,13) 110.6501 estimate D2E/DX2 ! ! A18 A(11,7,13) 112.6936 estimate D2E/DX2 ! ! A19 A(5,9,10) 114.6678 estimate D2E/DX2 ! ! A20 A(5,9,11) 104.8866 estimate D2E/DX2 ! ! A21 A(5,9,20) 113.8497 estimate D2E/DX2 ! ! A22 A(10,9,11) 114.1068 estimate D2E/DX2 ! ! A23 A(10,9,20) 103.9673 estimate D2E/DX2 ! ! A24 A(11,9,20) 105.2104 estimate D2E/DX2 ! ! A25 A(7,11,9) 102.7745 estimate D2E/DX2 ! ! A26 A(7,11,12) 115.8985 estimate D2E/DX2 ! ! A27 A(7,11,19) 114.7009 estimate D2E/DX2 ! ! A28 A(9,11,12) 114.1126 estimate D2E/DX2 ! ! A29 A(9,11,19) 105.2127 estimate D2E/DX2 ! ! A30 A(12,11,19) 103.966 estimate D2E/DX2 ! ! A31 A(7,13,14) 109.5282 estimate D2E/DX2 ! ! A32 A(7,13,15) 109.2565 estimate D2E/DX2 ! ! A33 A(7,13,16) 109.9965 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5029 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.5482 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.9367 estimate D2E/DX2 ! ! A37 A(5,16,13) 109.9976 estimate D2E/DX2 ! ! A38 A(5,16,17) 109.5279 estimate D2E/DX2 ! ! A39 A(5,16,18) 109.2566 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.5462 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.9398 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.501 estimate D2E/DX2 ! ! A43 A(11,19,21) 109.4775 estimate D2E/DX2 ! ! A44 A(9,20,21) 109.481 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1749 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5542 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3422 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.5586 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3354 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5368 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.002 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.047 estimate D2E/DX2 ! ! D3 D(7,1,3,4) -179.0456 estimate D2E/DX2 ! ! D4 D(7,1,3,5) -0.0006 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 0.7789 estimate D2E/DX2 ! ! D6 D(2,1,7,11) 115.7255 estimate D2E/DX2 ! ! D7 D(2,1,7,13) -121.6069 estimate D2E/DX2 ! ! D8 D(3,1,7,8) 179.899 estimate D2E/DX2 ! ! D9 D(3,1,7,11) -65.1544 estimate D2E/DX2 ! ! D10 D(3,1,7,13) 57.5132 estimate D2E/DX2 ! ! D11 D(1,3,5,6) -179.8974 estimate D2E/DX2 ! ! D12 D(1,3,5,9) 63.276 estimate D2E/DX2 ! ! D13 D(1,3,5,16) -57.516 estimate D2E/DX2 ! ! D14 D(4,3,5,6) -0.7797 estimate D2E/DX2 ! ! D15 D(4,3,5,9) -117.6063 estimate D2E/DX2 ! ! D16 D(4,3,5,16) 121.6017 estimate D2E/DX2 ! ! D17 D(3,5,9,10) 68.7657 estimate D2E/DX2 ! ! D18 D(3,5,9,11) -57.1893 estimate D2E/DX2 ! ! D19 D(3,5,9,20) -171.6672 estimate D2E/DX2 ! ! D20 D(6,5,9,10) -52.7902 estimate D2E/DX2 ! ! D21 D(6,5,9,11) -178.7452 estimate D2E/DX2 ! ! D22 D(6,5,9,20) 66.7769 estimate D2E/DX2 ! ! D23 D(16,5,9,10) -173.1593 estimate D2E/DX2 ! ! D24 D(16,5,9,11) 60.8857 estimate D2E/DX2 ! ! D25 D(16,5,9,20) -53.5922 estimate D2E/DX2 ! ! D26 D(3,5,16,13) 54.7241 estimate D2E/DX2 ! ! D27 D(3,5,16,17) -66.9675 estimate D2E/DX2 ! ! D28 D(3,5,16,18) 176.7289 estimate D2E/DX2 ! ! D29 D(6,5,16,13) 178.6433 estimate D2E/DX2 ! ! D30 D(6,5,16,17) 56.9518 estimate D2E/DX2 ! ! D31 D(6,5,16,18) -59.3518 estimate D2E/DX2 ! ! D32 D(9,5,16,13) -63.959 estimate D2E/DX2 ! ! D33 D(9,5,16,17) 174.3495 estimate D2E/DX2 ! ! D34 D(9,5,16,18) 58.0458 estimate D2E/DX2 ! ! D35 D(1,7,11,9) 57.7921 estimate D2E/DX2 ! ! D36 D(1,7,11,12) -67.3603 estimate D2E/DX2 ! ! D37 D(1,7,11,19) 171.3983 estimate D2E/DX2 ! ! D38 D(8,7,11,9) 178.752 estimate D2E/DX2 ! ! D39 D(8,7,11,12) 53.5996 estimate D2E/DX2 ! ! D40 D(8,7,11,19) -67.6418 estimate D2E/DX2 ! ! D41 D(13,7,11,9) -61.6503 estimate D2E/DX2 ! ! D42 D(13,7,11,12) 173.1973 estimate D2E/DX2 ! ! D43 D(13,7,11,19) 51.9559 estimate D2E/DX2 ! ! D44 D(1,7,13,14) 66.9869 estimate D2E/DX2 ! ! D45 D(1,7,13,15) -176.707 estimate D2E/DX2 ! ! D46 D(1,7,13,16) -54.7067 estimate D2E/DX2 ! ! D47 D(8,7,13,14) -56.9381 estimate D2E/DX2 ! ! D48 D(8,7,13,15) 59.368 estimate D2E/DX2 ! ! D49 D(8,7,13,16) -178.6317 estimate D2E/DX2 ! ! D50 D(11,7,13,14) -172.332 estimate D2E/DX2 ! ! D51 D(11,7,13,15) -56.0259 estimate D2E/DX2 ! ! D52 D(11,7,13,16) 65.9744 estimate D2E/DX2 ! ! D53 D(5,9,11,7) 0.0036 estimate D2E/DX2 ! ! D54 D(5,9,11,12) 126.3139 estimate D2E/DX2 ! ! D55 D(5,9,11,19) -120.3744 estimate D2E/DX2 ! ! D56 D(10,9,11,7) -126.2999 estimate D2E/DX2 ! ! D57 D(10,9,11,12) 0.0104 estimate D2E/DX2 ! ! D58 D(10,9,11,19) 113.3221 estimate D2E/DX2 ! ! D59 D(20,9,11,7) 120.3911 estimate D2E/DX2 ! ! D60 D(20,9,11,12) -113.2986 estimate D2E/DX2 ! ! D61 D(20,9,11,19) 0.0131 estimate D2E/DX2 ! ! D62 D(5,9,20,21) 103.0275 estimate D2E/DX2 ! ! D63 D(10,9,20,21) -131.5091 estimate D2E/DX2 ! ! D64 D(11,9,20,21) -11.2583 estimate D2E/DX2 ! ! D65 D(7,11,19,21) -100.9305 estimate D2E/DX2 ! ! D66 D(9,11,19,21) 11.2362 estimate D2E/DX2 ! ! D67 D(12,11,19,21) 131.494 estimate D2E/DX2 ! ! D68 D(7,13,16,5) -0.0112 estimate D2E/DX2 ! ! D69 D(7,13,16,17) 121.0717 estimate D2E/DX2 ! ! D70 D(7,13,16,18) -121.011 estimate D2E/DX2 ! ! D71 D(14,13,16,5) -121.095 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.0122 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.9052 estimate D2E/DX2 ! ! D74 D(15,13,16,5) 120.9859 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.9313 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.014 estimate D2E/DX2 ! ! D77 D(11,19,21,20) -18.4807 estimate D2E/DX2 ! ! D78 D(11,19,21,22) 100.3105 estimate D2E/DX2 ! ! D79 D(11,19,21,23) -133.5199 estimate D2E/DX2 ! ! D80 D(9,20,21,19) 18.4906 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -100.2978 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 133.5344 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295770 -0.650154 -0.473092 2 1 0 -3.076216 -1.287329 -0.857010 3 6 0 -2.295755 0.691914 -0.472867 4 1 0 -3.076156 1.329289 -0.856522 5 6 0 -1.067507 1.323131 0.156856 6 1 0 -1.092939 2.429928 0.146046 7 6 0 -1.067567 -1.281677 0.156387 8 1 0 -1.093022 -2.388456 0.145175 9 6 0 0.692127 0.758163 -1.036668 10 1 0 0.730138 1.210373 -2.046147 11 6 0 0.692166 -0.799381 -1.036904 12 1 0 0.730381 -1.251378 -2.046448 13 6 0 -0.968128 -0.751638 1.610330 14 1 0 -1.814585 -1.139165 2.202943 15 1 0 -0.049360 -1.146438 2.080044 16 6 0 -0.968261 0.792556 1.610610 17 1 0 -1.814915 1.179682 2.203187 18 1 0 -0.049692 1.187399 2.080683 19 8 0 1.949931 -1.178312 -0.437608 20 8 0 1.949963 1.136902 -0.437567 21 6 0 2.569126 -0.020714 0.150360 22 1 0 2.393553 -0.020777 1.235427 23 1 0 3.624093 -0.020643 -0.159044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078184 0.000000 3 C 1.342068 2.161964 0.000000 4 H 2.161993 2.616618 1.078176 0.000000 5 C 2.408177 3.446351 1.517755 2.249810 0.000000 6 H 3.364081 4.330994 2.202388 2.479859 1.107142 7 C 1.517744 2.249817 2.408208 3.446383 2.604808 8 H 2.202397 2.479902 3.364108 4.331033 3.711693 9 C 3.350895 4.291470 3.041331 3.815572 2.200000 10 H 3.884865 4.705410 3.449643 3.989639 2.845604 11 C 3.044325 3.804097 3.386705 4.331746 3.004425 12 H 3.463309 3.988262 3.925563 4.750315 3.836020 13 C 2.472565 3.289189 2.861144 3.854789 2.535178 14 H 2.762577 3.313152 3.277855 4.128578 3.287476 15 H 3.436737 4.219952 3.865641 4.890208 3.291511 16 C 2.861032 3.854678 2.472498 3.289079 1.550729 17 H 3.277498 4.128175 2.762316 3.312843 2.183270 18 H 3.865648 4.890211 3.436702 4.219809 2.180707 19 O 4.278573 5.044793 4.639487 5.632504 3.964283 20 O 4.606634 5.596007 4.269119 5.047218 3.081094 21 C 4.944906 5.872733 4.956139 5.891140 3.876991 22 H 5.030397 5.991729 5.041409 6.009712 3.866308 23 H 5.961517 6.854618 5.970831 6.870380 4.890463 6 7 8 9 10 6 H 0.000000 7 C 3.711706 0.000000 8 H 4.818384 1.107128 0.000000 9 C 2.716629 2.946327 3.805879 0.000000 10 H 3.101070 3.780636 4.591009 1.106791 0.000000 11 C 3.874843 2.180186 2.666339 1.557544 2.249250 12 H 4.656559 2.843592 3.069357 2.249305 2.461751 13 C 3.504578 1.550735 2.200330 3.470236 4.483683 14 H 4.182107 2.183286 2.513124 4.514259 5.481852 15 H 4.197594 2.180709 2.524987 3.727090 4.815353 16 C 2.200336 2.535166 3.504555 3.125084 4.053517 17 H 2.513204 3.287280 4.181884 4.118203 4.953289 18 H 2.524889 3.291705 4.197793 3.233020 4.199927 19 O 4.755955 3.077143 3.326206 2.385556 3.127476 20 O 3.357346 3.912517 4.693345 1.443786 2.020124 21 C 4.406403 3.849103 4.360912 2.353468 3.118027 22 H 4.398674 3.838430 4.353246 2.943470 3.879614 23 H 5.324356 4.868405 5.286800 3.158035 3.667633 11 12 13 14 15 11 C 0.000000 12 H 1.106770 0.000000 13 C 3.125172 4.062844 0.000000 14 H 4.110457 4.954469 1.103565 0.000000 15 H 3.222681 4.200827 1.104823 1.769513 0.000000 16 C 3.507223 4.520744 1.544194 2.190586 2.196462 17 H 4.549762 5.517969 2.190553 2.318847 2.922872 18 H 3.770544 4.856888 2.196502 2.922789 2.333837 19 O 1.443855 2.020150 3.590427 4.598437 3.215082 20 O 2.385466 3.127261 4.034317 5.130749 3.943259 21 C 2.353486 3.117929 3.895886 4.967992 3.442005 22 H 2.943540 3.879591 3.460579 4.460415 2.819275 23 H 3.158048 3.667502 4.975292 6.034011 4.446929 16 17 18 19 20 16 C 0.000000 17 H 1.103557 0.000000 18 H 1.104825 1.769486 0.000000 19 O 4.073741 5.167978 3.992101 0.000000 20 O 3.581848 4.598882 3.216015 2.315214 0.000000 21 C 3.912396 4.987471 3.470431 1.438451 1.438435 22 H 3.479090 4.482060 2.853698 2.082243 2.082283 23 H 4.988254 6.050101 4.469053 2.054413 2.054312 21 22 23 21 C 0.000000 22 H 1.099180 0.000000 23 H 1.099403 1.859779 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.135943 0.721143 -0.870636 2 1 0 2.821568 1.389186 -1.366738 3 6 0 2.158542 -0.619783 -0.921172 4 1 0 2.865609 -1.225208 -1.465213 5 6 0 1.077969 -1.300767 -0.101294 6 1 0 1.119588 -2.405650 -0.158436 7 6 0 1.034130 1.301826 -0.003246 8 1 0 1.038468 2.408636 0.022934 9 6 0 -0.880520 -0.736920 -0.929785 10 1 0 -1.096063 -1.155225 -1.931558 11 6 0 -0.906799 0.819296 -0.871100 12 1 0 -1.137762 1.304421 -1.838700 13 6 0 1.212914 0.720345 1.423181 14 1 0 2.147341 1.107217 1.864808 15 1 0 0.389783 1.077220 2.067951 16 6 0 1.239069 -0.822532 1.365028 17 1 0 2.186712 -1.209643 1.777284 18 1 0 0.429481 -1.254631 1.980248 19 8 0 -2.038971 1.147938 -0.037494 20 8 0 -2.000055 -1.165294 -0.125014 21 6 0 -2.519815 -0.043251 0.609808 22 1 0 -2.147563 -0.076052 1.643515 23 1 0 -3.613553 -0.057549 0.499263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8979070 0.8907631 0.8495471 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.5578259844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.769023546457E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 1.0021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.13730 -1.06971 -1.04282 -0.95003 -0.94177 Alpha occ. eigenvalues -- -0.91291 -0.84026 -0.78323 -0.76141 -0.75769 Alpha occ. eigenvalues -- -0.64213 -0.62896 -0.61490 -0.60980 -0.57401 Alpha occ. eigenvalues -- -0.55473 -0.53958 -0.51404 -0.50431 -0.49033 Alpha occ. eigenvalues -- -0.48784 -0.47795 -0.45504 -0.44451 -0.44125 Alpha occ. eigenvalues -- -0.41619 -0.41068 -0.38716 -0.32005 -0.31836 Alpha virt. eigenvalues -- 0.00205 0.00801 0.05765 0.07103 0.08715 Alpha virt. eigenvalues -- 0.12192 0.13967 0.14024 0.14605 0.15773 Alpha virt. eigenvalues -- 0.15870 0.16825 0.17715 0.18721 0.19390 Alpha virt. eigenvalues -- 0.19805 0.20050 0.20777 0.20976 0.21106 Alpha virt. eigenvalues -- 0.22052 0.22485 0.22533 0.23060 0.23143 Alpha virt. eigenvalues -- 0.23327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.180335 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854233 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.178899 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854515 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.046843 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.882431 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.045479 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.883073 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.959858 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855920 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.962292 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853838 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.274359 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861020 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859831 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.275252 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861283 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859660 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.454861 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.454956 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791512 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.883823 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.865727 Mulliken charges: 1 1 C -0.180335 2 H 0.145767 3 C -0.178899 4 H 0.145485 5 C -0.046843 6 H 0.117569 7 C -0.045479 8 H 0.116927 9 C 0.040142 10 H 0.144080 11 C 0.037708 12 H 0.146162 13 C -0.274359 14 H 0.138980 15 H 0.140169 16 C -0.275252 17 H 0.138717 18 H 0.140340 19 O -0.454861 20 O -0.454956 21 C 0.208488 22 H 0.116177 23 H 0.134273 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034568 3 C -0.033414 5 C 0.070726 7 C 0.071448 9 C 0.184222 11 C 0.183870 13 C 0.004789 16 C 0.003805 19 O -0.454861 20 O -0.454956 21 C 0.458938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6954 Y= 0.0042 Z= 0.3344 Tot= 1.7281 N-N= 3.695578259844D+02 E-N=-6.639544584796D+02 KE=-3.694952165629D+01 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 0.035305908 -0.008901449 0.001604831 2 1 0.001213601 -0.000579797 -0.001283762 3 6 0.035240863 0.009155546 0.002069913 4 1 0.001159100 0.000549276 -0.001350068 5 6 0.008469607 -0.004906306 -0.015652613 6 1 0.011542904 -0.010383013 -0.008073360 7 6 0.010422825 -0.000637358 -0.016757012 8 1 0.010240236 0.009851014 -0.007235749 9 6 -0.026795285 -0.028731564 0.032117092 10 1 -0.015168134 0.005537383 0.016089135 11 6 -0.030221290 0.034497486 0.034547295 12 1 -0.015386129 -0.005577587 0.016292539 13 6 0.017220532 0.002631622 -0.023285466 14 1 -0.000428757 -0.000992609 -0.001672741 15 1 0.000110221 0.000883141 -0.000027641 16 6 0.016883827 -0.002393649 -0.023164583 17 1 -0.000420943 0.000976060 -0.001575503 18 1 0.000125530 -0.000888276 -0.000070597 19 8 -0.027943283 0.000357774 -0.003199501 20 8 -0.027631367 -0.000551027 -0.003353348 21 6 -0.003261267 0.000115033 0.004106074 22 1 -0.000524116 0.000014451 -0.000113918 23 1 -0.000154583 -0.000026152 -0.000011017 ------------------------------------------------------------------- Cartesian Forces: Max 0.035305908 RMS 0.014324155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087957443 RMS 0.012721482 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00357 0.00571 0.01172 0.01260 0.01653 Eigenvalues --- 0.01915 0.01922 0.02912 0.03019 0.03535 Eigenvalues --- 0.04056 0.04358 0.04506 0.04861 0.04888 Eigenvalues --- 0.05251 0.05493 0.05787 0.06367 0.06814 Eigenvalues --- 0.07595 0.07669 0.07764 0.07851 0.07851 Eigenvalues --- 0.08286 0.09228 0.10105 0.10197 0.10423 Eigenvalues --- 0.11505 0.11918 0.12412 0.15992 0.15998 Eigenvalues --- 0.16713 0.19029 0.20192 0.24506 0.25329 Eigenvalues --- 0.25732 0.27709 0.27848 0.29981 0.32905 Eigenvalues --- 0.32906 0.32942 0.32944 0.33154 0.33154 Eigenvalues --- 0.33291 0.33292 0.33748 0.33773 0.36105 Eigenvalues --- 0.36160 0.36215 0.36216 0.39149 0.39363 Eigenvalues --- 0.512571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.67588383D-02 EMin= 3.56671279D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.06388428 RMS(Int)= 0.00181932 Iteration 2 RMS(Cart)= 0.00214023 RMS(Int)= 0.00107602 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00107602 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107602 Iteration 1 RMS(Cart)= 0.00005681 RMS(Int)= 0.00000811 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000871 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000904 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03747 -0.00008 0.00000 -0.00016 -0.00016 2.03731 R2 2.53614 0.00578 0.00000 0.00973 0.01030 2.54644 R3 2.86812 -0.03139 0.00000 -0.07182 -0.07148 2.79664 R4 2.03746 -0.00003 0.00000 -0.00007 -0.00007 2.03739 R5 2.86814 -0.03122 0.00000 -0.07193 -0.07178 2.79636 R6 2.09220 -0.01057 0.00000 -0.02321 -0.02321 2.06898 R7 4.15740 -0.08718 0.00000 0.00000 0.00000 4.15740 R8 2.93045 -0.02191 0.00000 -0.05587 -0.05575 2.87471 R9 2.09217 -0.01001 0.00000 -0.02199 -0.02199 2.07018 R10 4.11995 -0.08796 0.00000 0.00000 0.00000 4.11996 R11 2.93046 -0.02228 0.00000 -0.05618 -0.05590 2.87456 R12 2.09153 -0.01293 0.00000 -0.02838 -0.02838 2.06315 R13 2.94333 -0.03184 0.00000 -0.09776 -0.09853 2.84480 R14 2.72836 -0.02569 0.00000 -0.05014 -0.05000 2.67836 R15 2.09149 -0.01311 0.00000 -0.02878 -0.02878 2.06271 R16 2.72849 -0.02556 0.00000 -0.05021 -0.05014 2.67835 R17 2.08544 -0.00022 0.00000 -0.00048 -0.00048 2.08496 R18 2.08781 -0.00024 0.00000 -0.00051 -0.00051 2.08730 R19 2.91810 -0.00190 0.00000 -0.00333 -0.00276 2.91534 R20 2.08542 -0.00018 0.00000 -0.00039 -0.00039 2.08503 R21 2.08782 -0.00024 0.00000 -0.00053 -0.00053 2.08729 R22 2.71828 -0.00288 0.00000 0.00011 -0.00020 2.71808 R23 2.71825 -0.00302 0.00000 -0.00014 -0.00042 2.71783 R24 2.07715 -0.00003 0.00000 -0.00006 -0.00006 2.07709 R25 2.07757 -0.00015 0.00000 -0.00031 -0.00031 2.07726 A1 2.20314 0.00054 0.00000 -0.00670 -0.00656 2.19658 A2 2.08007 -0.00099 0.00000 -0.01279 -0.01265 2.06742 A3 1.99985 0.00046 0.00000 0.01951 0.01923 2.01909 A4 2.20321 0.00033 0.00000 -0.00708 -0.00686 2.19635 A5 1.99980 0.00072 0.00000 0.01969 0.01924 2.01904 A6 2.08006 -0.00104 0.00000 -0.01258 -0.01236 2.06770 A7 1.97482 0.00238 0.00000 0.03848 0.03501 2.00983 A8 1.89165 -0.01003 0.00000 -0.05684 -0.05519 1.83646 A9 1.87387 0.01371 0.00000 0.05803 0.05334 1.92721 A10 1.84398 0.00071 0.00000 -0.02830 -0.02743 1.81655 A11 1.93121 0.00443 0.00000 0.04261 0.03954 1.97075 A12 1.94930 -0.01238 0.00000 -0.05992 -0.05850 1.89080 A13 1.97486 0.00210 0.00000 0.03740 0.03414 2.00900 A14 1.91146 -0.01061 0.00000 -0.06063 -0.05902 1.85244 A15 1.87395 0.01419 0.00000 0.05870 0.05372 1.92767 A16 1.80715 0.00187 0.00000 -0.01942 -0.01852 1.78863 A17 1.93121 0.00403 0.00000 0.04152 0.03870 1.96991 A18 1.96687 -0.01290 0.00000 -0.06355 -0.06214 1.90473 A19 2.00133 -0.00851 0.00000 -0.06157 -0.06113 1.94020 A20 1.83062 0.00606 0.00000 0.01387 0.01329 1.84391 A21 1.98705 -0.01307 0.00000 -0.05470 -0.05476 1.93229 A22 1.99154 0.00294 0.00000 0.04409 0.04376 2.03530 A23 1.81457 0.00661 0.00000 0.04208 0.03837 1.85294 A24 1.83627 0.00656 0.00000 0.02134 0.02165 1.85792 A25 1.79375 0.00800 0.00000 0.02344 0.02328 1.81704 A26 2.02281 -0.00913 0.00000 -0.06465 -0.06470 1.95811 A27 2.00191 -0.01309 0.00000 -0.05676 -0.05714 1.94476 A28 1.99164 0.00226 0.00000 0.04192 0.04185 2.03349 A29 1.83631 0.00556 0.00000 0.02018 0.02074 1.85704 A30 1.81455 0.00712 0.00000 0.04198 0.03811 1.85266 A31 1.91163 -0.00158 0.00000 -0.01518 -0.01497 1.89665 A32 1.90689 0.00088 0.00000 0.00079 0.00081 1.90770 A33 1.91980 -0.00018 0.00000 0.01699 0.01656 1.93636 A34 1.85883 0.00032 0.00000 0.00249 0.00240 1.86123 A35 1.92943 0.00025 0.00000 -0.00329 -0.00341 1.92602 A36 1.93621 0.00030 0.00000 -0.00260 -0.00223 1.93398 A37 1.91982 0.00011 0.00000 0.01708 0.01650 1.93632 A38 1.91162 -0.00142 0.00000 -0.01445 -0.01429 1.89733 A39 1.90689 0.00058 0.00000 0.00023 0.00039 1.90728 A40 1.92939 0.00006 0.00000 -0.00373 -0.00375 1.92564 A41 1.93626 0.00029 0.00000 -0.00238 -0.00201 1.93425 A42 1.85879 0.00036 0.00000 0.00245 0.00234 1.86113 A43 1.91074 -0.00333 0.00000 -0.01677 -0.01705 1.89370 A44 1.91080 -0.00387 0.00000 -0.01736 -0.01749 1.89332 A45 1.87055 -0.00535 0.00000 -0.00914 -0.00931 1.86124 A46 1.91208 0.00109 0.00000 0.00090 0.00055 1.91263 A47 1.87348 0.00121 0.00000 0.00182 0.00225 1.87573 A48 1.91216 0.00120 0.00000 0.00093 0.00057 1.91273 A49 1.87336 0.00112 0.00000 0.00190 0.00233 1.87569 A50 2.01650 0.00022 0.00000 0.00261 0.00261 2.01910 D1 0.00004 0.00006 0.00000 0.00031 0.00027 0.00030 D2 3.12496 0.00027 0.00000 0.00200 0.00164 3.12660 D3 -3.12493 0.00003 0.00000 -0.00112 -0.00089 -3.12582 D4 -0.00001 0.00023 0.00000 0.00058 0.00048 0.00047 D5 0.01360 0.00566 0.00000 0.03787 0.03862 0.05222 D6 2.01979 0.00246 0.00000 -0.00269 -0.00262 2.01717 D7 -2.12244 -0.01078 0.00000 -0.07993 -0.08119 -2.20363 D8 3.13983 0.00570 0.00000 0.03922 0.03972 -3.10363 D9 -1.13716 0.00251 0.00000 -0.00134 -0.00152 -1.13868 D10 1.00379 -0.01074 0.00000 -0.07858 -0.08009 0.92371 D11 -3.13980 -0.00613 0.00000 -0.04173 -0.04225 3.10114 D12 1.10437 -0.00192 0.00000 0.00740 0.00754 1.11192 D13 -1.00384 0.01064 0.00000 0.07764 0.07913 -0.92472 D14 -0.01361 -0.00593 0.00000 -0.04013 -0.04095 -0.05456 D15 -2.05262 -0.00172 0.00000 0.00899 0.00883 -2.04378 D16 2.12235 0.01084 0.00000 0.07924 0.08042 2.20277 D17 1.20019 0.00196 0.00000 0.02797 0.02671 1.22690 D18 -0.99814 -0.00079 0.00000 0.00155 0.00156 -0.99658 D19 -2.99616 -0.00589 0.00000 -0.00548 -0.00503 -3.00119 D20 -0.92136 0.00410 0.00000 0.02872 0.02779 -0.89357 D21 -3.11969 0.00134 0.00000 0.00230 0.00264 -3.11706 D22 1.16548 -0.00375 0.00000 -0.00473 -0.00395 1.16152 D23 -3.02220 0.00519 0.00000 0.02818 0.02726 -2.99494 D24 1.06266 0.00244 0.00000 0.00176 0.00210 1.06476 D25 -0.93536 -0.00266 0.00000 -0.00527 -0.00449 -0.93985 D26 0.95512 -0.00994 0.00000 -0.07363 -0.07526 0.87985 D27 -1.16880 -0.00917 0.00000 -0.07060 -0.07179 -1.24060 D28 3.08450 -0.00913 0.00000 -0.06552 -0.06681 3.01769 D29 3.11791 0.00491 0.00000 0.03953 0.04009 -3.12518 D30 0.99400 0.00568 0.00000 0.04256 0.04356 1.03756 D31 -1.03588 0.00572 0.00000 0.04764 0.04854 -0.98734 D32 -1.11629 0.00084 0.00000 -0.00614 -0.00646 -1.12276 D33 3.04297 0.00161 0.00000 -0.00312 -0.00299 3.03998 D34 1.01309 0.00165 0.00000 0.00197 0.00199 1.01508 D35 1.00866 0.00043 0.00000 -0.00559 -0.00525 1.00341 D36 -1.17566 -0.00282 0.00000 -0.03655 -0.03472 -1.21038 D37 2.99146 0.00597 0.00000 0.00703 0.00672 2.99818 D38 3.11981 -0.00130 0.00000 -0.00258 -0.00291 3.11690 D39 0.93549 -0.00455 0.00000 -0.03355 -0.03237 0.90312 D40 -1.18057 0.00424 0.00000 0.01004 0.00906 -1.17151 D41 -1.07600 -0.00195 0.00000 0.00255 0.00188 -1.07412 D42 3.02286 -0.00520 0.00000 -0.02842 -0.02758 2.99528 D43 0.90680 0.00360 0.00000 0.01517 0.01385 0.92065 D44 1.16914 0.00926 0.00000 0.07175 0.07298 1.24212 D45 -3.08412 0.00925 0.00000 0.06662 0.06792 -3.01619 D46 -0.95481 0.01009 0.00000 0.07476 0.07643 -0.87838 D47 -0.99376 -0.00533 0.00000 -0.03984 -0.04081 -1.03457 D48 1.03617 -0.00533 0.00000 -0.04498 -0.04586 0.99030 D49 -3.11771 -0.00450 0.00000 -0.03684 -0.03736 3.12812 D50 -3.00776 -0.00230 0.00000 -0.00316 -0.00321 -3.01097 D51 -0.97784 -0.00231 0.00000 -0.00829 -0.00827 -0.98610 D52 1.15147 -0.00147 0.00000 -0.00015 0.00024 1.15171 D53 0.00006 -0.00002 0.00000 0.00008 0.00006 0.00012 D54 2.20459 -0.00431 0.00000 -0.03849 -0.03859 2.16601 D55 -2.10093 0.00869 0.00000 0.04457 0.04478 -2.05615 D56 -2.20435 0.00437 0.00000 0.03933 0.03959 -2.16476 D57 0.00018 0.00008 0.00000 0.00076 0.00095 0.00113 D58 1.97784 0.01309 0.00000 0.08382 0.08431 2.06215 D59 2.10122 -0.00896 0.00000 -0.04560 -0.04591 2.05531 D60 -1.97743 -0.01325 0.00000 -0.08417 -0.08455 -2.06198 D61 0.00023 -0.00025 0.00000 -0.00110 -0.00119 -0.00096 D62 1.79817 0.00389 0.00000 -0.00005 -0.00086 1.79731 D63 -2.29527 -0.01015 0.00000 -0.08109 -0.08288 -2.37814 D64 -0.19649 -0.00086 0.00000 -0.00246 -0.00200 -0.19849 D65 -1.76157 -0.00539 0.00000 -0.00879 -0.00814 -1.76971 D66 0.19611 0.00131 0.00000 0.00432 0.00395 0.20006 D67 2.29500 0.00961 0.00000 0.07994 0.08192 2.37692 D68 -0.00019 -0.00022 0.00000 -0.00071 -0.00063 -0.00082 D69 2.11310 -0.00189 0.00000 -0.00999 -0.01017 2.10293 D70 -2.11204 -0.00121 0.00000 -0.01080 -0.01088 -2.12293 D71 -2.11351 0.00171 0.00000 0.00925 0.00950 -2.10400 D72 -0.00021 0.00005 0.00000 -0.00003 -0.00004 -0.00025 D73 2.05783 0.00072 0.00000 -0.00084 -0.00075 2.05708 D74 2.11160 0.00096 0.00000 0.00987 0.01006 2.12166 D75 -2.05829 -0.00070 0.00000 0.00059 0.00052 -2.05777 D76 -0.00024 -0.00002 0.00000 -0.00022 -0.00020 -0.00044 D77 -0.32255 -0.00021 0.00000 -0.00220 -0.00131 -0.32386 D78 1.75075 -0.00126 0.00000 -0.00586 -0.00565 1.74509 D79 -2.33036 0.00053 0.00000 -0.00081 -0.00054 -2.33090 D80 0.32272 -0.00009 0.00000 0.00129 0.00040 0.32313 D81 -1.75053 0.00104 0.00000 0.00496 0.00476 -1.74576 D82 2.33062 -0.00076 0.00000 -0.00015 -0.00042 2.33020 Item Value Threshold Converged? Maximum Force 0.036227 0.000450 NO RMS Force 0.007989 0.000300 NO Maximum Displacement 0.292992 0.001800 NO RMS Displacement 0.064187 0.001200 NO Predicted change in Energy=-2.763223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245546 -0.654292 -0.485715 2 1 0 -3.014102 -1.285264 -0.902243 3 6 0 -2.244634 0.693225 -0.485766 4 1 0 -3.012618 1.325030 -0.902192 5 6 0 -1.081562 1.333768 0.167445 6 1 0 -1.069670 2.427840 0.127694 7 6 0 -1.083562 -1.296491 0.168143 8 1 0 -1.075212 -2.391291 0.130103 9 6 0 0.659380 0.735465 -1.037194 10 1 0 0.649425 1.223386 -2.013820 11 6 0 0.656417 -0.769937 -1.035362 12 1 0 0.645635 -1.258328 -2.011487 13 6 0 -0.898680 -0.752529 1.576627 14 1 0 -1.714237 -1.135886 2.213181 15 1 0 0.043407 -1.145160 1.998937 16 6 0 -0.898179 0.790205 1.576362 17 1 0 -1.713787 1.173932 2.212691 18 1 0 0.043877 1.182642 1.998905 19 8 0 1.861524 -1.171731 -0.406807 20 8 0 1.865153 1.135238 -0.408621 21 6 0 2.461676 -0.018620 0.208813 22 1 0 2.238508 -0.017463 1.285065 23 1 0 3.528392 -0.020461 -0.056586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078100 0.000000 3 C 1.347518 2.163320 0.000000 4 H 2.163231 2.610294 1.078140 0.000000 5 C 2.394549 3.426117 1.479770 2.207527 0.000000 6 H 3.355369 4.316102 2.183063 2.460061 1.094859 7 C 1.479918 2.207451 2.394714 3.426258 2.630260 8 H 2.183135 2.459335 3.355754 4.316273 3.725252 9 C 3.267131 4.194762 2.956206 3.721475 2.200000 10 H 3.773810 4.577157 3.315358 3.828395 2.786829 11 C 2.955821 3.708908 3.295299 4.227107 2.982095 12 H 3.324420 3.824242 3.806578 4.613793 3.801304 13 C 2.465148 3.302063 2.855742 3.863875 2.524257 14 H 2.792537 3.379028 3.303223 4.177013 3.268716 15 H 3.413759 4.217207 3.845587 4.884431 3.281006 16 C 2.855544 3.863701 2.464695 3.301533 1.521229 17 H 3.302510 4.176276 2.791872 3.378207 2.146692 18 H 3.845663 4.884512 3.413269 4.216491 2.154924 19 O 4.140289 4.902049 4.510525 5.498771 3.907562 20 O 4.483995 5.468970 4.134208 4.906351 3.009052 21 C 4.800457 5.729134 4.810251 5.745225 3.792782 22 H 4.862917 5.829370 4.872319 5.844716 3.754699 23 H 5.824453 6.717075 5.832784 6.731285 4.809968 6 7 8 9 10 6 H 0.000000 7 C 3.724577 0.000000 8 H 4.819135 1.095492 0.000000 9 C 2.685277 2.935903 3.761382 0.000000 10 H 2.998680 3.756859 4.542760 1.091772 0.000000 11 C 3.815476 2.180186 2.643036 1.505406 2.220533 12 H 4.594149 2.782511 2.971755 2.219154 2.481718 13 C 3.499056 1.521152 2.192975 3.387290 4.380888 14 H 4.179099 2.146095 2.514679 4.438574 5.387077 15 H 4.184115 2.155172 2.509321 3.624122 4.698882 16 C 2.193149 2.524232 3.499274 3.042969 3.933463 17 H 2.516821 3.268081 4.178010 4.047953 4.842583 18 H 2.508374 3.281602 4.185425 3.129970 4.058364 19 O 4.672741 3.003276 3.224906 2.340926 3.128620 20 O 3.251405 3.865344 4.623027 1.417326 2.015547 21 C 4.296761 3.768729 4.259734 2.317207 3.125209 22 H 4.273531 3.730895 4.236713 2.907479 3.866205 23 H 5.212515 4.790498 5.181588 3.124779 3.696806 11 12 13 14 15 11 C 0.000000 12 H 1.091541 0.000000 13 C 3.039921 3.938947 0.000000 14 H 4.038186 4.840641 1.103311 0.000000 15 H 3.118260 4.056967 1.104550 1.770677 0.000000 16 C 3.416418 4.410500 1.542733 2.186621 2.193351 17 H 4.466133 5.415389 2.186373 2.309818 2.917466 18 H 3.659856 4.733254 2.193540 2.917610 2.327802 19 O 1.417323 2.015163 3.424685 4.433022 3.015602 20 O 2.341696 3.128189 3.891484 4.984363 3.783558 21 C 2.317630 3.124838 3.701557 4.764873 3.212734 22 H 2.907510 3.865779 3.235317 4.211468 2.569004 23 H 3.125373 3.696517 4.775172 5.820753 4.199433 16 17 18 19 20 16 C 0.000000 17 H 1.103349 0.000000 18 H 1.104544 1.770639 0.000000 19 O 3.924042 5.014654 3.825489 0.000000 20 O 3.419825 4.436393 3.019184 2.306973 0.000000 21 C 3.716586 4.782489 3.239323 1.438344 1.438212 22 H 3.252074 4.230904 2.601197 2.082518 2.082472 23 H 4.787298 5.835806 4.220704 2.055852 2.055708 21 22 23 21 C 0.000000 22 H 1.099147 0.000000 23 H 1.099238 1.861139 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088703 0.715752 -0.840103 2 1 0 2.767955 1.374053 -1.357360 3 6 0 2.108907 -0.630950 -0.882416 4 1 0 2.807395 -1.234659 -1.439224 5 6 0 1.079831 -1.313696 -0.067199 6 1 0 1.078681 -2.406207 -0.138867 7 6 0 1.040711 1.314958 0.015947 8 1 0 1.009044 2.409991 0.014278 9 6 0 -0.845273 -0.717415 -0.949480 10 1 0 -0.989066 -1.177034 -1.929296 11 6 0 -0.865634 0.787065 -0.900779 12 1 0 -1.023824 1.303158 -1.849508 13 6 0 1.099470 0.727429 1.417825 14 1 0 2.002829 1.109267 1.923234 15 1 0 0.234008 1.088351 2.001557 16 6 0 1.123102 -0.814353 1.369089 17 1 0 2.038492 -1.199119 1.850124 18 1 0 0.270009 -1.238020 1.928336 19 8 0 -1.956563 1.145845 -0.070145 20 8 0 -1.924298 -1.159721 -0.143948 21 6 0 -2.428691 -0.036462 0.599242 22 1 0 -2.030893 -0.063643 1.623519 23 1 0 -3.524483 -0.049089 0.513197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9053425 0.9451557 0.8985034 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.8453929650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.003053 0.008954 0.000788 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.454459474124E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0012 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 0.020214844 -0.008267635 -0.000184394 2 1 -0.000579652 0.000171409 -0.003603702 3 6 0.020335149 0.008418334 0.000100990 4 1 -0.000578821 -0.000172695 -0.003686211 5 6 0.019063009 -0.005138196 -0.024275298 6 1 0.009253477 -0.004417722 -0.006071478 7 6 0.021030112 0.000891276 -0.025470417 8 1 0.008289095 0.004169642 -0.005437039 9 6 -0.036051153 -0.010608895 0.027018261 10 1 -0.013241437 0.007372851 0.009507489 11 6 -0.039020693 0.015157495 0.028954058 12 1 -0.013428435 -0.007503430 0.009509730 13 6 0.014403868 0.002625963 -0.010885386 14 1 -0.001061569 -0.000813554 0.001154438 15 1 0.000921817 0.000575635 0.001259687 16 6 0.014252051 -0.002448660 -0.010878963 17 1 -0.001046240 0.000843369 0.001151407 18 1 0.000955527 -0.000611236 0.001244141 19 8 -0.013453980 -0.005093647 0.002009818 20 8 -0.013514727 0.004858667 0.001647772 21 6 0.003479197 0.000001462 0.006673128 22 1 -0.000299585 0.000017632 -0.000032344 23 1 0.000078146 -0.000028065 0.000294313 ------------------------------------------------------------------- Cartesian Forces: Max 0.039020693 RMS 0.011945722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076457149 RMS 0.009779472 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.15D-02 DEPred=-2.76D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 5.0454D-01 1.3457D+00 Trust test= 1.14D+00 RLast= 4.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.00558 0.01155 0.01268 0.01665 Eigenvalues --- 0.01865 0.01903 0.02997 0.03049 0.03411 Eigenvalues --- 0.03502 0.03997 0.04143 0.04790 0.04855 Eigenvalues --- 0.04927 0.05503 0.05677 0.06112 0.06414 Eigenvalues --- 0.07587 0.07755 0.08004 0.08026 0.08092 Eigenvalues --- 0.08263 0.09181 0.10137 0.10377 0.10685 Eigenvalues --- 0.11442 0.11885 0.12254 0.15992 0.16021 Eigenvalues --- 0.16484 0.19190 0.19894 0.23551 0.25448 Eigenvalues --- 0.25776 0.27948 0.28297 0.30617 0.32848 Eigenvalues --- 0.32905 0.32924 0.32944 0.33154 0.33188 Eigenvalues --- 0.33291 0.33533 0.33749 0.33773 0.36046 Eigenvalues --- 0.36089 0.36215 0.36263 0.39339 0.42474 Eigenvalues --- 0.515511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.90897840D-02 EMin= 3.51982228D-03 Quartic linear search produced a step of 1.56043. Iteration 1 RMS(Cart)= 0.13314167 RMS(Int)= 0.01101761 Iteration 2 RMS(Cart)= 0.01224697 RMS(Int)= 0.00733334 Iteration 3 RMS(Cart)= 0.00008290 RMS(Int)= 0.00733294 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00733294 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00733294 Iteration 1 RMS(Cart)= 0.00032420 RMS(Int)= 0.00005089 Iteration 2 RMS(Cart)= 0.00002960 RMS(Int)= 0.00005457 Iteration 3 RMS(Cart)= 0.00000756 RMS(Int)= 0.00005657 Iteration 4 RMS(Cart)= 0.00000197 RMS(Int)= 0.00005716 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00005731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03731 0.00171 -0.00025 0.01096 0.01071 2.04803 R2 2.54644 0.00828 0.01607 0.02338 0.04219 2.58863 R3 2.79664 -0.01378 -0.11154 0.02270 -0.08694 2.70970 R4 2.03739 0.00173 -0.00011 0.01100 0.01089 2.04828 R5 2.79636 -0.01381 -0.11201 0.02176 -0.08959 2.70677 R6 2.06898 -0.00409 -0.03622 0.01034 -0.02588 2.04310 R7 4.15740 -0.07575 0.00000 0.00000 0.00000 4.15740 R8 2.87471 -0.00499 -0.08699 0.05500 -0.03127 2.84344 R9 2.07018 -0.00392 -0.03431 0.00954 -0.02477 2.04541 R10 4.11996 -0.07646 0.00000 0.00000 0.00000 4.11996 R11 2.87456 -0.00508 -0.08723 0.05612 -0.02958 2.84498 R12 2.06315 -0.00509 -0.04429 0.01210 -0.03219 2.03096 R13 2.84480 -0.01259 -0.15374 0.02675 -0.12902 2.71578 R14 2.67836 -0.00697 -0.07802 0.03775 -0.03893 2.63942 R15 2.06271 -0.00501 -0.04491 0.01327 -0.03164 2.03108 R16 2.67835 -0.00661 -0.07824 0.03947 -0.03784 2.64051 R17 2.08496 0.00173 -0.00075 0.01257 0.01183 2.09678 R18 2.08730 0.00106 -0.00080 0.00811 0.00730 2.09460 R19 2.91534 0.00077 -0.00431 0.01671 0.01532 2.93066 R20 2.08503 0.00173 -0.00061 0.01241 0.01180 2.09683 R21 2.08729 0.00107 -0.00083 0.00820 0.00738 2.09466 R22 2.71808 0.00345 -0.00032 0.03035 0.02709 2.74516 R23 2.71783 0.00351 -0.00066 0.03105 0.02759 2.74541 R24 2.07709 0.00003 -0.00010 0.00030 0.00020 2.07729 R25 2.07726 0.00000 -0.00049 0.00055 0.00006 2.07732 A1 2.19658 -0.00135 -0.01024 -0.03111 -0.04084 2.15574 A2 2.06742 0.00167 -0.01974 0.02019 0.00082 2.06824 A3 2.01909 -0.00031 0.03001 0.01167 0.03934 2.05843 A4 2.19635 -0.00147 -0.01070 -0.03118 -0.04078 2.15557 A5 2.01904 -0.00011 0.03002 0.01221 0.03870 2.05774 A6 2.06770 0.00159 -0.01928 0.01969 0.00144 2.06914 A7 2.00983 0.00119 0.05464 0.03221 0.06385 2.07368 A8 1.83646 -0.00760 -0.08612 -0.04141 -0.11567 1.72079 A9 1.92721 0.01004 0.08323 0.04894 0.10042 2.02763 A10 1.81655 0.00089 -0.04281 -0.03181 -0.06955 1.74700 A11 1.97075 0.00208 0.06170 0.02016 0.05936 2.03012 A12 1.89080 -0.00911 -0.09129 -0.04542 -0.12696 1.76384 A13 2.00900 0.00104 0.05327 0.03172 0.06350 2.07250 A14 1.85244 -0.00803 -0.09210 -0.04360 -0.12390 1.72854 A15 1.92767 0.01028 0.08383 0.04780 0.09812 2.02579 A16 1.78863 0.00176 -0.02891 -0.02533 -0.04944 1.73919 A17 1.96991 0.00186 0.06039 0.01988 0.05973 2.02963 A18 1.90473 -0.00948 -0.09696 -0.04770 -0.13463 1.77010 A19 1.94020 -0.00829 -0.09539 -0.07933 -0.16884 1.77136 A20 1.84391 0.00506 0.02075 0.00565 0.02292 1.86683 A21 1.93229 -0.00916 -0.08545 -0.03826 -0.12318 1.80911 A22 2.03530 0.00358 0.06828 0.06628 0.12898 2.16427 A23 1.85294 0.00487 0.05988 0.04466 0.07332 1.92627 A24 1.85792 0.00341 0.03379 -0.00112 0.03176 1.88968 A25 1.81704 0.00667 0.03633 0.01338 0.04831 1.86535 A26 1.95811 -0.00890 -0.10096 -0.08311 -0.18165 1.77646 A27 1.94476 -0.00940 -0.08917 -0.04224 -0.13243 1.81234 A28 2.03349 0.00315 0.06531 0.06639 0.12838 2.16187 A29 1.85704 0.00282 0.03236 -0.00045 0.03294 1.88998 A30 1.85266 0.00525 0.05947 0.04449 0.07041 1.92307 A31 1.89665 -0.00007 -0.02337 0.01595 -0.00581 1.89084 A32 1.90770 0.00113 0.00127 0.01120 0.01319 1.92089 A33 1.93636 -0.00046 0.02584 0.00855 0.03084 1.96721 A34 1.86123 -0.00020 0.00375 -0.01146 -0.00851 1.85272 A35 1.92602 -0.00005 -0.00532 -0.01331 -0.01894 1.90708 A36 1.93398 -0.00032 -0.00348 -0.01101 -0.01272 1.92126 A37 1.93632 -0.00025 0.02575 0.00873 0.03004 1.96636 A38 1.89733 -0.00003 -0.02230 0.01472 -0.00622 1.89111 A39 1.90728 0.00095 0.00061 0.01177 0.01387 1.92115 A40 1.92564 -0.00014 -0.00586 -0.01313 -0.01867 1.90697 A41 1.93425 -0.00035 -0.00314 -0.01100 -0.01247 1.92178 A42 1.86113 -0.00016 0.00365 -0.01118 -0.00846 1.85267 A43 1.89370 -0.00114 -0.02660 0.00698 -0.01875 1.87494 A44 1.89332 -0.00134 -0.02729 0.00795 -0.01746 1.87586 A45 1.86124 -0.00370 -0.01453 -0.00289 -0.01911 1.84213 A46 1.91263 0.00039 0.00086 -0.00649 -0.00717 1.90546 A47 1.87573 0.00131 0.00351 0.00945 0.01516 1.89089 A48 1.91273 0.00043 0.00089 -0.00675 -0.00744 1.90529 A49 1.87569 0.00129 0.00364 0.00985 0.01573 1.89141 A50 2.01910 -0.00005 0.00407 -0.00277 0.00127 2.02037 D1 0.00030 0.00003 0.00042 -0.00008 0.00006 0.00036 D2 3.12660 0.00100 0.00256 0.05732 0.05736 -3.09923 D3 -3.12582 -0.00086 -0.00139 -0.05884 -0.05849 3.09887 D4 0.00047 0.00011 0.00075 -0.00144 -0.00119 -0.00072 D5 0.05222 0.00373 0.06027 -0.01849 0.04503 0.09725 D6 2.01717 0.00136 -0.00409 -0.06053 -0.06448 1.95269 D7 -2.20363 -0.00914 -0.12669 -0.11729 -0.25033 -2.45396 D8 -3.10363 0.00453 0.06199 0.03519 0.10016 -3.00347 D9 -1.13868 0.00216 -0.00237 -0.00685 -0.00935 -1.14803 D10 0.92371 -0.00834 -0.12497 -0.06360 -0.19520 0.72851 D11 3.10114 -0.00483 -0.06592 -0.03520 -0.10423 2.99691 D12 1.11192 -0.00168 0.01177 0.01344 0.02471 1.13663 D13 -0.92472 0.00829 0.12348 0.06567 0.19583 -0.72889 D14 -0.05456 -0.00396 -0.06391 0.01726 -0.05025 -0.10481 D15 -2.04378 -0.00082 0.01378 0.06590 0.07869 -1.96509 D16 2.20277 0.00916 0.12549 0.11813 0.24980 2.45257 D17 1.22690 0.00140 0.04169 0.03178 0.06569 1.29259 D18 -0.99658 -0.00126 0.00243 -0.00379 -0.00064 -0.99722 D19 -3.00119 -0.00360 -0.00785 0.01295 0.00919 -2.99200 D20 -0.89357 0.00313 0.04337 0.02937 0.06617 -0.82740 D21 -3.11706 0.00047 0.00411 -0.00620 -0.00015 -3.11721 D22 1.16152 -0.00187 -0.00617 0.01054 0.00967 1.17120 D23 -2.99494 0.00467 0.04254 0.04493 0.08048 -2.91446 D24 1.06476 0.00200 0.00328 0.00935 0.01415 1.07891 D25 -0.93985 -0.00033 -0.00700 0.02610 0.02398 -0.91587 D26 0.87985 -0.00757 -0.11744 -0.06256 -0.18733 0.69252 D27 -1.24060 -0.00722 -0.11203 -0.06141 -0.17888 -1.41948 D28 3.01769 -0.00754 -0.10426 -0.06268 -0.17287 2.84482 D29 -3.12518 0.00462 0.06256 0.04185 0.10670 -3.01848 D30 1.03756 0.00498 0.06797 0.04300 0.11515 1.15271 D31 -0.98734 0.00466 0.07574 0.04173 0.12117 -0.86618 D32 -1.12276 0.00124 -0.01008 -0.01380 -0.02448 -1.14724 D33 3.03998 0.00159 -0.00467 -0.01265 -0.01603 3.02395 D34 1.01508 0.00128 0.00310 -0.01392 -0.01002 1.00506 D35 1.00341 0.00105 -0.00820 0.00127 -0.00570 0.99771 D36 -1.21038 -0.00201 -0.05418 -0.03923 -0.08108 -1.29146 D37 2.99818 0.00371 0.01048 -0.01111 -0.00453 2.99366 D38 3.11690 -0.00043 -0.00454 0.00622 -0.00038 3.11652 D39 0.90312 -0.00348 -0.05052 -0.03428 -0.07576 0.82736 D40 -1.17151 0.00224 0.01414 -0.00616 0.00079 -1.17072 D41 -1.07412 -0.00166 0.00294 -0.00591 -0.00659 -1.08071 D42 2.99528 -0.00472 -0.04304 -0.04641 -0.08197 2.91331 D43 0.92065 0.00100 0.02162 -0.01828 -0.00542 0.91524 D44 1.24212 0.00727 0.11388 0.06046 0.17977 1.42189 D45 -3.01619 0.00762 0.10599 0.06176 0.17354 -2.84265 D46 -0.87838 0.00767 0.11927 0.06114 0.18777 -0.69061 D47 -1.03457 -0.00471 -0.06368 -0.04184 -0.10949 -1.14406 D48 0.99030 -0.00437 -0.07157 -0.04054 -0.11571 0.87459 D49 3.12812 -0.00431 -0.05829 -0.04116 -0.10148 3.02664 D50 -3.01097 -0.00214 -0.00501 0.00696 0.00138 -3.00959 D51 -0.98610 -0.00179 -0.01290 0.00827 -0.00484 -0.99095 D52 1.15171 -0.00174 0.00038 0.00765 0.00939 1.16110 D53 0.00012 -0.00002 0.00009 -0.00007 -0.00009 0.00003 D54 2.16601 -0.00432 -0.06021 -0.05425 -0.11650 2.04951 D55 -2.05615 0.00626 0.06987 0.04168 0.11334 -1.94281 D56 -2.16476 0.00437 0.06177 0.05430 0.11938 -2.04538 D57 0.00113 0.00007 0.00148 0.00013 0.00297 0.00410 D58 2.06215 0.01065 0.13156 0.09606 0.23281 2.29496 D59 2.05531 -0.00646 -0.07163 -0.04168 -0.11558 1.93974 D60 -2.06198 -0.01076 -0.13193 -0.09585 -0.23199 -2.29397 D61 -0.00096 -0.00018 -0.00185 0.00008 -0.00215 -0.00311 D62 1.79731 0.00324 -0.00134 0.00322 -0.00183 1.79548 D63 -2.37814 -0.00894 -0.12932 -0.08677 -0.22476 -2.60290 D64 -0.19849 -0.00006 -0.00312 0.01613 0.01563 -0.18287 D65 -1.76971 -0.00449 -0.01270 -0.01131 -0.02081 -1.79052 D66 0.20006 0.00036 0.00616 -0.01627 -0.01229 0.18777 D67 2.37692 0.00859 0.12783 0.08679 0.22486 2.60179 D68 -0.00082 -0.00012 -0.00098 0.00078 0.00027 -0.00055 D69 2.10293 -0.00042 -0.01587 0.01629 -0.00057 2.10237 D70 -2.12293 -0.00092 -0.01698 -0.01259 -0.02958 -2.15251 D71 -2.10400 0.00030 0.01483 -0.01604 0.00024 -2.10376 D72 -0.00025 0.00001 -0.00006 -0.00053 -0.00059 -0.00084 D73 2.05708 -0.00049 -0.00118 -0.02941 -0.02961 2.02747 D74 2.12166 0.00078 0.01570 0.01331 0.02962 2.15129 D75 -2.05777 0.00048 0.00081 0.02882 0.02879 -2.02898 D76 -0.00044 -0.00002 -0.00030 -0.00006 -0.00023 -0.00067 D77 -0.32386 0.00071 -0.00204 0.02761 0.02958 -0.29428 D78 1.74509 -0.00068 -0.00882 0.01449 0.00662 1.75172 D79 -2.33090 0.00040 -0.00084 0.01317 0.01374 -2.31716 D80 0.32313 -0.00086 0.00063 -0.02732 -0.03061 0.29251 D81 -1.74576 0.00055 0.00743 -0.01437 -0.00784 -1.75360 D82 2.33020 -0.00054 -0.00065 -0.01315 -0.01516 2.31504 Item Value Threshold Converged? Maximum Force 0.016714 0.000450 NO RMS Force 0.004593 0.000300 NO Maximum Displacement 0.560152 0.001800 NO RMS Displacement 0.140209 0.001200 NO Predicted change in Energy=-3.465355D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170647 -0.668602 -0.524153 2 1 0 -2.898879 -1.265906 -1.060306 3 6 0 -2.167648 0.701238 -0.525405 4 1 0 -2.893630 1.300660 -1.062517 5 6 0 -1.116869 1.369829 0.182065 6 1 0 -1.020001 2.441803 0.080094 7 6 0 -1.121545 -1.342092 0.184297 8 1 0 -1.034743 -2.416663 0.087793 9 6 0 0.581335 0.710116 -1.051175 10 1 0 0.449463 1.307925 -1.934517 11 6 0 0.571155 -0.726960 -1.044358 12 1 0 0.434169 -1.329120 -1.924034 13 6 0 -0.746514 -0.760218 1.521195 14 1 0 -1.472836 -1.124689 2.276682 15 1 0 0.244922 -1.141922 1.837327 16 6 0 -0.744304 0.790621 1.519894 17 1 0 -1.470261 1.158317 2.274203 18 1 0 0.247849 1.170577 1.835998 19 8 0 1.684439 -1.169918 -0.325451 20 8 0 1.698248 1.143511 -0.333185 21 6 0 2.259975 -0.014441 0.340810 22 1 0 1.942089 -0.008933 1.393082 23 1 0 3.345841 -0.021856 0.169831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083769 0.000000 3 C 1.369844 2.165750 0.000000 4 H 2.165765 2.566573 1.083903 0.000000 5 C 2.400915 3.415574 1.432363 2.170403 0.000000 6 H 3.371012 4.310198 2.171011 2.473510 1.081162 7 C 1.433912 2.171119 2.402750 3.417451 2.711926 8 H 2.172665 2.473334 3.373544 4.312444 3.788556 9 C 3.122823 4.002080 2.798825 3.524806 2.200000 10 H 3.572221 4.312801 3.033634 3.454954 2.633846 11 C 2.791325 3.511674 3.132109 4.014513 2.958050 12 H 3.030019 3.443724 3.584406 4.328072 3.758417 13 C 2.493991 3.398903 2.888606 3.941179 2.543134 14 H 2.922265 3.631670 3.415914 4.364771 3.276699 15 H 3.411098 4.277281 3.847107 4.921972 3.302009 16 C 2.888237 3.940676 2.493421 3.398321 1.504684 17 H 3.414523 4.363113 2.921143 3.630419 2.132291 18 H 3.847338 4.922085 3.410444 4.276354 2.153521 19 O 3.892619 4.642848 4.287165 5.254117 3.815129 20 O 4.276514 5.240952 3.895857 4.652093 2.870816 21 C 4.561413 5.490270 4.567972 5.500769 3.653009 22 H 4.585362 5.570823 4.590738 5.579353 3.567180 23 H 5.597457 6.485170 5.603997 6.496055 4.674689 6 7 8 9 10 6 H 0.000000 7 C 3.786691 0.000000 8 H 4.858495 1.082382 0.000000 9 C 2.615872 2.939005 3.699420 0.000000 10 H 2.739281 3.738988 4.490564 1.074737 0.000000 11 C 3.719843 2.180186 2.591480 1.437129 2.224399 12 H 4.511208 2.620205 2.718069 2.223067 2.637110 13 C 3.522003 1.505497 2.209418 3.246868 4.201133 14 H 4.213067 2.132778 2.579216 4.319811 5.229440 15 H 4.187002 2.154021 2.514632 3.447704 4.502266 16 C 2.208039 2.544522 3.524477 2.893821 3.691293 17 H 2.581509 3.277400 4.213140 3.932947 4.628288 18 H 2.511307 3.304067 4.191605 2.942619 3.778399 19 O 4.530231 2.857102 3.019784 2.297399 3.202181 20 O 3.040599 3.794370 4.507915 1.396723 2.037341 21 C 4.106014 3.636183 4.085321 2.297920 3.194326 22 H 4.062515 3.553073 4.045055 2.888439 3.877495 23 H 5.013806 4.658408 4.993129 3.109523 3.819111 11 12 13 14 15 11 C 0.000000 12 H 1.074799 0.000000 13 C 2.884340 3.686091 0.000000 14 H 3.919872 4.617843 1.109569 0.000000 15 H 2.929629 3.770768 1.108415 1.773139 0.000000 16 C 3.257127 4.212214 1.550841 2.184468 2.194096 17 H 4.328336 5.238262 2.184400 2.283009 2.902381 18 H 3.464336 4.518964 2.194499 2.902276 2.312501 19 O 1.397297 2.035679 3.080177 4.091641 2.598192 20 O 2.296686 3.200406 3.611062 4.691686 3.470805 21 C 2.297495 3.192408 3.314886 4.349038 2.751584 22 H 2.887237 3.875562 2.794535 3.699645 2.088395 23 H 3.109712 3.817204 4.372497 5.373519 3.694697 16 17 18 19 20 16 C 0.000000 17 H 1.109592 0.000000 18 H 1.108448 1.773154 0.000000 19 O 3.625990 4.704361 3.494791 0.000000 20 O 3.086178 4.103431 2.609549 2.313483 0.000000 21 C 3.326268 4.362113 2.772815 1.452677 1.452811 22 H 2.805722 3.712544 2.111366 2.089886 2.089877 23 H 4.383158 5.386653 3.714238 2.079328 2.079824 21 22 23 21 C 0.000000 22 H 1.099254 0.000000 23 H 1.099270 1.861996 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037297 0.706082 -0.746755 2 1 0 2.702320 1.319735 -1.343186 3 6 0 2.050551 -0.663552 -0.766779 4 1 0 2.727533 -1.246442 -1.380603 5 6 0 1.082189 -1.354926 0.030680 6 1 0 0.988608 -2.426710 -0.076243 7 6 0 1.054672 1.356572 0.070198 8 1 0 0.946006 2.431037 -0.002385 9 6 0 -0.736412 -0.702179 -1.021275 10 1 0 -0.684575 -1.286935 -1.921515 11 6 0 -0.742777 0.734704 -0.995480 12 1 0 -0.699824 1.349736 -1.875868 13 6 0 0.819383 0.752868 1.429132 14 1 0 1.611813 1.117317 2.114971 15 1 0 -0.140805 1.117363 1.845986 16 6 0 0.835578 -0.797723 1.406464 17 1 0 1.636274 -1.165308 2.080973 18 1 0 -0.116229 -1.194769 1.812756 19 8 0 -1.785494 1.153718 -0.165053 20 8 0 -1.772363 -1.159407 -0.203606 21 6 0 -2.279153 -0.017642 0.538146 22 1 0 -1.859674 -0.032285 1.554109 23 1 0 -3.376557 -0.022445 0.474294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8767597 1.0550410 0.9951716 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.4554639219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999458 0.008411 0.031728 0.002344 Ang= 3.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.956851700352E-02 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0003 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 0.009144524 -0.013735770 0.005409604 2 1 0.000723467 0.001776151 -0.004010410 3 6 0.009098347 0.013171092 0.005210840 4 1 0.000778325 -0.001795457 -0.004105954 5 6 0.009184000 -0.014807063 -0.020689355 6 1 0.004150947 0.001350611 -0.001465835 7 6 0.009799488 0.014350559 -0.021459032 8 1 0.003800403 -0.000975416 -0.001178167 9 6 -0.025490989 0.000252032 0.011302371 10 1 -0.008016690 0.005899056 0.003954160 11 6 -0.026918296 0.000444204 0.011648201 12 1 -0.008078368 -0.005798686 0.003671813 13 6 0.005647901 0.003888467 -0.001664232 14 1 0.000297571 -0.000221555 -0.000165625 15 1 -0.000335916 -0.000178352 -0.000036243 16 6 0.005868556 -0.004176731 -0.001710788 17 1 0.000291797 0.000253088 -0.000143878 18 1 -0.000333692 0.000106558 -0.000080969 19 8 0.004885796 -0.003723374 0.008855625 20 8 0.004706570 0.003958039 0.008549325 21 6 0.002427008 -0.000087329 -0.000811969 22 1 0.000200574 0.000006602 -0.000222064 23 1 -0.001831324 0.000043274 -0.000857418 ------------------------------------------------------------------- Cartesian Forces: Max 0.026918296 RMS 0.007954271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037981773 RMS 0.004920170 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.59D-02 DEPred=-3.47D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 8.4853D-01 3.1809D+00 Trust test= 1.04D+00 RLast= 1.06D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.00536 0.01087 0.01252 0.01662 Eigenvalues --- 0.01733 0.01811 0.02682 0.02843 0.03222 Eigenvalues --- 0.03419 0.03463 0.03686 0.03720 0.04832 Eigenvalues --- 0.04868 0.05555 0.06398 0.06411 0.07063 Eigenvalues --- 0.07587 0.07922 0.08302 0.08322 0.08445 Eigenvalues --- 0.09698 0.09985 0.10210 0.10861 0.11309 Eigenvalues --- 0.11411 0.12222 0.12288 0.15741 0.15964 Eigenvalues --- 0.16026 0.19602 0.20240 0.23211 0.25386 Eigenvalues --- 0.25883 0.28204 0.28334 0.29767 0.32905 Eigenvalues --- 0.32921 0.32941 0.32980 0.33154 0.33185 Eigenvalues --- 0.33291 0.33490 0.33758 0.33773 0.36139 Eigenvalues --- 0.36200 0.36215 0.36448 0.39358 0.43007 Eigenvalues --- 0.515201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.92621415D-03 EMin= 3.40299439D-03 Quartic linear search produced a step of 0.77363. Iteration 1 RMS(Cart)= 0.09633795 RMS(Int)= 0.01386522 Iteration 2 RMS(Cart)= 0.01247285 RMS(Int)= 0.00832788 Iteration 3 RMS(Cart)= 0.00014832 RMS(Int)= 0.00832670 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00832670 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00832670 Iteration 1 RMS(Cart)= 0.00036106 RMS(Int)= 0.00005556 Iteration 2 RMS(Cart)= 0.00003226 RMS(Int)= 0.00005939 Iteration 3 RMS(Cart)= 0.00000836 RMS(Int)= 0.00006149 Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.00006212 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00006230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04803 0.00052 0.00829 -0.00092 0.00737 2.05539 R2 2.58863 0.00678 0.03264 0.01180 0.04898 2.63761 R3 2.70970 -0.01038 -0.06726 -0.03890 -0.10333 2.60637 R4 2.04828 0.00052 0.00843 -0.00096 0.00747 2.05575 R5 2.70677 -0.00990 -0.06931 -0.03523 -0.10295 2.60383 R6 2.04310 0.00185 -0.02002 0.01398 -0.00604 2.03706 R7 4.15740 -0.03784 0.00000 0.00000 0.00000 4.15740 R8 2.84344 -0.00023 -0.02419 0.00073 -0.02318 2.82026 R9 2.04541 0.00138 -0.01917 0.01141 -0.00775 2.03765 R10 4.11996 -0.03798 0.00000 0.00000 0.00000 4.11996 R11 2.84498 -0.00037 -0.02289 -0.00084 -0.02279 2.82219 R12 2.03096 0.00101 -0.02490 0.01089 -0.01402 2.01694 R13 2.71578 0.00066 -0.09982 0.02046 -0.07935 2.63643 R14 2.63942 0.00904 -0.03012 0.04277 0.01483 2.65425 R15 2.03108 0.00127 -0.02448 0.01197 -0.01250 2.01857 R16 2.64051 0.00933 -0.02928 0.04376 0.01630 2.65680 R17 2.09678 -0.00023 0.00915 -0.00491 0.00424 2.10102 R18 2.09460 -0.00025 0.00565 -0.00360 0.00205 2.09665 R19 2.93066 -0.00374 0.01185 -0.02634 -0.01298 2.91768 R20 2.09683 -0.00020 0.00913 -0.00474 0.00439 2.10121 R21 2.09466 -0.00029 0.00571 -0.00381 0.00190 2.09656 R22 2.74516 0.00010 0.02095 -0.00609 0.00997 2.75513 R23 2.74541 0.00012 0.02134 -0.00634 0.01026 2.75567 R24 2.07729 -0.00027 0.00016 -0.00142 -0.00126 2.07602 R25 2.07732 -0.00168 0.00005 -0.00842 -0.00838 2.06894 A1 2.15574 -0.00197 -0.03159 -0.01742 -0.05225 2.10349 A2 2.06824 0.00285 0.00063 0.01904 0.01511 2.08335 A3 2.05843 -0.00093 0.03043 -0.00568 0.02157 2.08000 A4 2.15557 -0.00201 -0.03155 -0.01799 -0.05217 2.10339 A5 2.05774 -0.00088 0.02994 -0.00449 0.02112 2.07886 A6 2.06914 0.00284 0.00111 0.01858 0.01601 2.08515 A7 2.07368 0.00003 0.04939 0.00910 0.03529 2.10897 A8 1.72079 -0.00280 -0.08949 -0.00978 -0.08778 1.63300 A9 2.02763 0.00358 0.07769 0.01909 0.06514 2.09277 A10 1.74700 0.00003 -0.05381 -0.01820 -0.06949 1.67751 A11 2.03012 -0.00092 0.04592 -0.01361 0.00786 2.03797 A12 1.76384 -0.00192 -0.09822 0.00304 -0.08570 1.67814 A13 2.07250 -0.00009 0.04913 0.00781 0.03562 2.10812 A14 1.72854 -0.00285 -0.09585 -0.00796 -0.09214 1.63640 A15 2.02579 0.00377 0.07591 0.01962 0.06279 2.08859 A16 1.73919 0.00026 -0.03825 -0.01804 -0.05441 1.68479 A17 2.02963 -0.00105 0.04621 -0.01515 0.00900 2.03864 A18 1.77010 -0.00198 -0.10416 0.00518 -0.08907 1.68103 A19 1.77136 -0.00599 -0.13062 -0.07127 -0.18884 1.58252 A20 1.86683 0.00159 0.01773 -0.00812 0.00648 1.87331 A21 1.80911 -0.00048 -0.09530 0.02132 -0.07189 1.73722 A22 2.16427 0.00370 0.09978 0.04316 0.12792 2.29219 A23 1.92627 0.00077 0.05672 0.00940 0.02296 1.94923 A24 1.88968 -0.00058 0.02457 -0.00238 0.01804 1.90772 A25 1.86535 0.00204 0.03737 -0.00899 0.02636 1.89170 A26 1.77646 -0.00617 -0.14053 -0.06901 -0.20002 1.57644 A27 1.81234 -0.00051 -0.10245 0.02201 -0.07918 1.73316 A28 2.16187 0.00364 0.09932 0.04319 0.13096 2.29283 A29 1.88998 -0.00092 0.02548 -0.00534 0.01796 1.90795 A30 1.92307 0.00099 0.05447 0.01107 0.01930 1.94237 A31 1.89084 0.00006 -0.00450 -0.00146 -0.00450 1.88634 A32 1.92089 0.00009 0.01021 -0.00633 0.00471 1.92560 A33 1.96721 -0.00060 0.02386 -0.00441 0.01583 1.98303 A34 1.85272 -0.00021 -0.00659 -0.00129 -0.00860 1.84412 A35 1.90708 0.00049 -0.01465 0.00573 -0.00892 1.89816 A36 1.92126 0.00020 -0.00984 0.00789 -0.00043 1.92083 A37 1.96636 -0.00057 0.02324 -0.00354 0.01532 1.98168 A38 1.89111 0.00008 -0.00481 -0.00238 -0.00583 1.88528 A39 1.92115 0.00006 0.01073 -0.00566 0.00644 1.92759 A40 1.90697 0.00044 -0.01445 0.00511 -0.00881 1.89816 A41 1.92178 0.00021 -0.00965 0.00769 -0.00052 1.92125 A42 1.85267 -0.00019 -0.00655 -0.00115 -0.00852 1.84415 A43 1.87494 0.00031 -0.01451 0.00675 -0.00524 1.86971 A44 1.87586 0.00022 -0.01350 0.00527 -0.00477 1.87109 A45 1.84213 0.00151 -0.01479 0.02297 0.00290 1.84503 A46 1.90546 -0.00077 -0.00555 -0.00719 -0.01205 1.89342 A47 1.89089 -0.00015 0.01173 -0.00505 0.00819 1.89908 A48 1.90529 -0.00076 -0.00575 -0.00726 -0.01235 1.89294 A49 1.89141 -0.00024 0.01217 -0.00608 0.00761 1.89903 A50 2.02037 0.00052 0.00098 0.00468 0.00562 2.02599 D1 0.00036 -0.00002 0.00005 -0.00098 -0.00124 -0.00087 D2 -3.09923 0.00133 0.04437 0.10924 0.14775 -2.95148 D3 3.09887 -0.00136 -0.04525 -0.11266 -0.15261 2.94626 D4 -0.00072 -0.00001 -0.00092 -0.00244 -0.00363 -0.00435 D5 0.09725 0.00012 0.03484 -0.10016 -0.06329 0.03396 D6 1.95269 -0.00137 -0.04989 -0.12393 -0.17525 1.77744 D7 -2.45396 -0.00405 -0.19367 -0.11611 -0.31594 -2.76990 D8 -3.00347 0.00151 0.07749 0.00668 0.08802 -2.91544 D9 -1.14803 0.00002 -0.00724 -0.01709 -0.02393 -1.17196 D10 0.72851 -0.00267 -0.15102 -0.00927 -0.16462 0.56389 D11 2.99691 -0.00161 -0.08064 -0.00540 -0.09022 2.90668 D12 1.13663 0.00009 0.01912 0.01931 0.03708 1.17371 D13 -0.72889 0.00278 0.15150 0.01540 0.17146 -0.55743 D14 -0.10481 -0.00021 -0.03888 0.10010 0.05886 -0.04595 D15 -1.96509 0.00148 0.06088 0.12481 0.18617 -1.77892 D16 2.45257 0.00417 0.19326 0.12090 0.32055 2.77313 D17 1.29259 0.00017 0.05082 -0.00728 0.03856 1.33115 D18 -0.99722 -0.00153 -0.00049 -0.01208 -0.01162 -1.00884 D19 -2.99200 -0.00132 0.00711 -0.01561 -0.00307 -2.99507 D20 -0.82740 0.00098 0.05119 -0.00872 0.03718 -0.79021 D21 -3.11721 -0.00073 -0.00012 -0.01353 -0.01299 -3.13021 D22 1.17120 -0.00051 0.00748 -0.01705 -0.00445 1.16675 D23 -2.91446 0.00255 0.06226 0.01076 0.06743 -2.84703 D24 1.07891 0.00085 0.01095 0.00596 0.01726 1.09617 D25 -0.91587 0.00106 0.01855 0.00243 0.02580 -0.89007 D26 0.69252 -0.00240 -0.14493 -0.01396 -0.16346 0.52906 D27 -1.41948 -0.00265 -0.13839 -0.01650 -0.15809 -1.57756 D28 2.84482 -0.00249 -0.13373 -0.01070 -0.14809 2.69673 D29 -3.01848 0.00215 0.08255 0.01369 0.09620 -2.92228 D30 1.15271 0.00190 0.08908 0.01115 0.10158 1.25428 D31 -0.86618 0.00206 0.09374 0.01695 0.11158 -0.75460 D32 -1.14724 0.00074 -0.01894 -0.01075 -0.02901 -1.17626 D33 3.02395 0.00049 -0.01240 -0.01328 -0.02364 3.00031 D34 1.00506 0.00065 -0.00775 -0.00748 -0.01364 0.99142 D35 0.99771 0.00170 -0.00441 0.01397 0.01004 1.00775 D36 -1.29146 -0.00008 -0.06272 0.00838 -0.04468 -1.33614 D37 2.99366 0.00128 -0.00350 0.01409 0.00482 2.99847 D38 3.11652 0.00083 -0.00030 0.01461 0.01335 3.12987 D39 0.82736 -0.00095 -0.05861 0.00903 -0.04138 0.78598 D40 -1.17072 0.00041 0.00061 0.01474 0.00812 -1.16260 D41 -1.08071 -0.00081 -0.00510 -0.00585 -0.01326 -1.09397 D42 2.91331 -0.00259 -0.06341 -0.01143 -0.06799 2.84533 D43 0.91524 -0.00123 -0.00419 -0.00573 -0.01849 0.89675 D44 1.42189 0.00253 0.13907 0.01059 0.15259 1.57447 D45 -2.84265 0.00236 0.13426 0.00480 0.14233 -2.70033 D46 -0.69061 0.00226 0.14527 0.00721 0.15686 -0.53375 D47 -1.14406 -0.00181 -0.08470 -0.01249 -0.09846 -1.24252 D48 0.87459 -0.00198 -0.08952 -0.01828 -0.10872 0.76587 D49 3.02664 -0.00208 -0.07851 -0.01587 -0.09419 2.93244 D50 -3.00959 -0.00059 0.00107 0.01114 0.01109 -2.99851 D51 -0.99095 -0.00076 -0.00375 0.00534 0.00082 -0.99012 D52 1.16110 -0.00086 0.00726 0.00775 0.01535 1.17645 D53 0.00003 -0.00003 -0.00007 -0.00037 -0.00046 -0.00043 D54 2.04951 -0.00422 -0.09013 -0.07456 -0.17376 1.87575 D55 -1.94281 0.00001 0.08768 -0.01893 0.07001 -1.87280 D56 -2.04538 0.00430 0.09235 0.07633 0.17903 -1.86635 D57 0.00410 0.00011 0.00230 0.00213 0.00573 0.00983 D58 2.29496 0.00433 0.18011 0.05776 0.24950 2.54446 D59 1.93974 -0.00009 -0.08941 0.01918 -0.07180 1.86794 D60 -2.29397 -0.00428 -0.17947 -0.05501 -0.24510 -2.53907 D61 -0.00311 -0.00006 -0.00166 0.00062 -0.00133 -0.00444 D62 1.79548 0.00247 -0.00142 0.04844 0.04303 1.83851 D63 -2.60290 -0.00425 -0.17388 -0.01863 -0.19131 -2.79421 D64 -0.18287 0.00113 0.01209 0.04867 0.06194 -0.12093 D65 -1.79052 -0.00271 -0.01610 -0.04743 -0.05964 -1.85016 D66 0.18777 -0.00102 -0.00951 -0.04953 -0.05984 0.12793 D67 2.60179 0.00414 0.17396 0.01611 0.19042 2.79221 D68 -0.00055 -0.00002 0.00021 0.00272 0.00317 0.00262 D69 2.10237 0.00001 -0.00044 0.00093 -0.00040 2.10196 D70 -2.15251 0.00015 -0.02289 0.00689 -0.01599 -2.16849 D71 -2.10376 -0.00004 0.00019 0.00348 0.00480 -2.09896 D72 -0.00084 -0.00001 -0.00046 0.00168 0.00123 0.00039 D73 2.02747 0.00013 -0.02291 0.00765 -0.01435 2.01312 D74 2.15129 -0.00018 0.02292 -0.00278 0.02049 2.17177 D75 -2.02898 -0.00015 0.02227 -0.00458 0.01692 -2.01206 D76 -0.00067 -0.00001 -0.00018 0.00138 0.00133 0.00066 D77 -0.29428 0.00133 0.02288 0.07420 0.09784 -0.19644 D78 1.75172 0.00088 0.00512 0.07445 0.07915 1.83087 D79 -2.31716 0.00091 0.01063 0.07202 0.08361 -2.23355 D80 0.29251 -0.00138 -0.02368 -0.07414 -0.09853 0.19398 D81 -1.75360 -0.00092 -0.00606 -0.07445 -0.08006 -1.83366 D82 2.31504 -0.00091 -0.01173 -0.07126 -0.08392 2.23112 Item Value Threshold Converged? Maximum Force 0.009771 0.000450 NO RMS Force 0.002370 0.000300 NO Maximum Displacement 0.401556 0.001800 NO RMS Displacement 0.104317 0.001200 NO Predicted change in Energy=-1.020451D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114452 -0.684287 -0.535094 2 1 0 -2.725847 -1.236116 -1.245516 3 6 0 -2.109419 0.711464 -0.538335 4 1 0 -2.716350 1.264381 -1.252021 5 6 0 -1.165328 1.380122 0.210101 6 1 0 -0.992246 2.434441 0.067058 7 6 0 -1.171628 -1.358308 0.212611 8 1 0 -1.013929 -2.416459 0.077937 9 6 0 0.510333 0.695798 -1.040441 10 1 0 0.246951 1.398150 -1.799718 11 6 0 0.494107 -0.699210 -1.030018 12 1 0 0.221675 -1.407699 -1.781575 13 6 0 -0.672930 -0.759859 1.486784 14 1 0 -1.326784 -1.113884 2.313383 15 1 0 0.341227 -1.143553 1.721845 16 6 0 -0.667526 0.784102 1.484565 17 1 0 -1.318614 1.145103 2.310468 18 1 0 0.349252 1.161785 1.717811 19 8 0 1.562308 -1.170908 -0.247037 20 8 0 1.584931 1.153505 -0.260337 21 6 0 2.169173 -0.010968 0.394741 22 1 0 1.870378 -0.001742 1.451871 23 1 0 3.246323 -0.022581 0.199089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087666 0.000000 3 C 1.395764 2.161748 0.000000 4 H 2.161845 2.500523 1.087856 0.000000 5 C 2.391220 3.376202 1.377885 2.134681 0.000000 6 H 3.368738 4.266287 2.140847 2.466079 1.077964 7 C 1.379233 2.134633 2.393184 3.377841 2.738439 8 H 2.141816 2.464833 3.371022 4.267974 3.801896 9 C 3.008240 3.774548 2.667482 3.283220 2.199999 10 H 3.392941 4.010490 2.759548 3.016458 2.456468 11 C 2.655138 3.271515 3.001683 3.769882 2.935173 12 H 2.744910 3.000781 3.386812 4.006548 3.696282 13 C 2.484288 3.450616 2.886070 3.971670 2.540058 14 H 2.986435 3.825974 3.475156 4.505457 3.266485 15 H 3.366757 4.268576 3.815124 4.898040 3.305150 16 C 2.885963 3.971310 2.485247 3.452137 1.492416 17 H 3.475234 4.505056 2.988159 3.828736 2.119026 18 H 3.814892 4.897700 3.367202 4.269466 2.148212 19 O 3.719992 4.403350 4.136394 5.024693 3.762543 20 O 4.139856 5.026298 3.731073 4.415512 2.799392 21 C 4.434793 5.305906 4.438342 5.310995 3.617751 22 H 4.504749 5.470362 4.506480 5.472857 3.559080 23 H 5.451128 6.263096 5.455877 6.270204 4.629295 6 7 8 9 10 6 H 0.000000 7 C 3.799778 0.000000 8 H 4.850960 1.078280 0.000000 9 C 2.550917 2.935726 3.641468 0.000000 10 H 2.468676 3.695930 4.434710 1.067319 0.000000 11 C 3.637662 2.180187 2.539820 1.395141 2.247764 12 H 4.433180 2.433210 2.449918 2.248845 2.806022 13 C 3.510147 1.493439 2.201239 3.147367 4.037856 14 H 4.212897 2.120627 2.606108 4.230612 5.069966 15 H 4.161551 2.147706 2.481767 3.322955 4.344024 16 C 2.199633 2.542029 3.513145 2.787617 3.464079 17 H 2.608025 3.269508 4.214469 3.843893 4.405526 18 H 2.478761 3.305991 4.165486 2.801972 3.526946 19 O 4.429779 2.778634 2.879932 2.284892 3.277353 20 O 2.896519 3.759190 4.428673 1.404570 2.054199 21 C 4.010233 3.606861 4.002360 2.304563 3.239784 22 H 4.005909 3.553849 4.004720 2.923680 3.894617 23 H 4.901006 4.615479 4.888259 3.088389 3.874267 11 12 13 14 15 11 C 0.000000 12 H 1.068183 0.000000 13 C 2.774878 3.449955 0.000000 14 H 3.829612 4.387794 1.111811 0.000000 15 H 2.791695 3.515397 1.109500 1.770045 0.000000 16 C 3.142091 4.032660 1.543972 2.173456 2.188548 17 H 4.224488 5.063014 2.173533 2.259004 2.887819 18 H 3.321874 4.343297 2.188823 2.888333 2.305356 19 O 1.405920 2.051384 2.858564 3.860810 2.316955 20 O 2.283606 3.276034 3.436762 4.499241 3.279073 21 C 2.304226 3.237276 3.135434 4.137550 2.526923 22 H 2.922389 3.892315 2.654125 3.492979 1.927413 23 H 3.089211 3.871703 4.190738 5.155045 3.466258 16 17 18 19 20 16 C 0.000000 17 H 1.111914 0.000000 18 H 1.109453 1.770112 0.000000 19 O 3.434046 4.494937 3.282315 0.000000 20 O 2.873101 3.878103 2.332390 2.324561 0.000000 21 C 3.141133 4.143811 2.537317 1.457951 1.458240 22 H 2.656986 3.496013 1.933479 2.085221 2.085122 23 H 4.197786 5.163338 3.478831 2.086526 2.086739 21 22 23 21 C 0.000000 22 H 1.098585 0.000000 23 H 1.094837 1.860947 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.999570 0.699225 -0.661565 2 1 0 2.578408 1.252372 -1.397767 3 6 0 2.004208 -0.696530 -0.659369 4 1 0 2.586210 -1.248137 -1.394511 5 6 0 1.095273 -1.368634 0.128463 6 1 0 0.924055 -2.424683 -0.003640 7 6 0 1.082447 1.369763 0.120449 8 1 0 0.912106 2.426256 -0.011825 9 6 0 -0.633448 -0.700869 -1.057121 10 1 0 -0.395476 -1.404448 -1.823617 11 6 0 -0.626613 0.694248 -1.052583 12 1 0 -0.389193 1.401559 -1.817016 13 6 0 0.638910 0.773040 1.415654 14 1 0 1.322544 1.134870 2.214307 15 1 0 -0.367791 1.150707 1.689354 16 6 0 0.644258 -0.770918 1.419442 17 1 0 1.330120 -1.124113 2.220192 18 1 0 -0.359789 -1.154629 1.694289 19 8 0 -1.666191 1.161752 -0.229583 20 8 0 -1.673009 -1.162797 -0.233256 21 6 0 -2.238958 0.000267 0.440130 22 1 0 -1.898398 -0.002652 1.484591 23 1 0 -3.323078 0.003698 0.287357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8834165 1.1339475 1.0582594 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4589925918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999576 0.008641 0.027713 0.002371 Ang= 3.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.286524974206E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004000891 -0.021547162 -0.003801045 2 1 -0.001713752 0.001538341 -0.000946083 3 6 -0.003995711 0.021007610 -0.003903675 4 1 -0.001600595 -0.001533326 -0.000889919 5 6 -0.006418355 -0.001465805 -0.002095749 6 1 0.000943239 0.005843498 0.001420848 7 6 -0.007631700 0.002740094 -0.001498519 8 1 0.001077094 -0.005634879 0.001438505 9 6 0.008048766 -0.010824414 -0.006190104 10 1 -0.004015411 0.003067747 0.001039349 11 6 0.009119231 0.009216224 -0.007114007 12 1 -0.003862169 -0.002540494 0.000598038 13 6 0.001245185 0.000908467 0.008812562 14 1 0.000089382 -0.000672830 -0.000127380 15 1 -0.000403809 -0.001276893 0.001108491 16 6 0.001145724 -0.001305234 0.008742808 17 1 0.000148868 0.000657303 -0.000026983 18 1 -0.000353428 0.001243777 0.000871469 19 8 0.005610207 -0.000221575 0.004421728 20 8 0.005462109 0.000824507 0.004495461 21 6 0.000185569 -0.000055023 -0.006054689 22 1 0.001174154 0.000024428 0.001227311 23 1 -0.000253707 0.000005639 -0.001528416 ------------------------------------------------------------------- Cartesian Forces: Max 0.021547162 RMS 0.005335019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015815471 RMS 0.002927232 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.24D-02 DEPred=-1.02D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 1.4270D+00 3.2316D+00 Trust test= 1.22D+00 RLast= 1.08D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00521 0.01020 0.01258 0.01618 Eigenvalues --- 0.01643 0.01776 0.02116 0.02353 0.02822 Eigenvalues --- 0.02944 0.03339 0.03363 0.04081 0.04515 Eigenvalues --- 0.04809 0.05227 0.07014 0.07060 0.07565 Eigenvalues --- 0.07734 0.08014 0.08465 0.08511 0.08807 Eigenvalues --- 0.10181 0.10654 0.10668 0.11331 0.11572 Eigenvalues --- 0.11579 0.12557 0.12871 0.15012 0.15706 Eigenvalues --- 0.15837 0.19924 0.20245 0.22814 0.25298 Eigenvalues --- 0.25943 0.28213 0.28411 0.30863 0.32905 Eigenvalues --- 0.32938 0.32954 0.33043 0.33154 0.33204 Eigenvalues --- 0.33291 0.33684 0.33759 0.33824 0.36035 Eigenvalues --- 0.36215 0.36314 0.36339 0.39495 0.42990 Eigenvalues --- 0.513971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.19080590D-03 EMin= 3.30623237D-03 Quartic linear search produced a step of -0.01514. Iteration 1 RMS(Cart)= 0.06716044 RMS(Int)= 0.00221065 Iteration 2 RMS(Cart)= 0.00294043 RMS(Int)= 0.00035790 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00035790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035790 Iteration 1 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05539 0.00080 -0.00011 0.00251 0.00240 2.05779 R2 2.63761 0.01582 -0.00074 0.03741 0.03688 2.67449 R3 2.60637 0.00437 0.00156 -0.00115 0.00051 2.60688 R4 2.05575 0.00070 -0.00011 0.00226 0.00215 2.05790 R5 2.60383 0.00473 0.00156 0.00035 0.00200 2.60583 R6 2.03706 0.00568 0.00009 0.01323 0.01332 2.05037 R7 4.15740 0.01181 0.00000 0.00000 0.00000 4.15740 R8 2.82026 0.00968 0.00035 0.02001 0.02026 2.84051 R9 2.03765 0.00551 0.00012 0.01263 0.01275 2.05040 R10 4.11996 0.01279 0.00000 0.00000 0.00000 4.11995 R11 2.82219 0.00958 0.00034 0.01924 0.01947 2.84166 R12 2.01694 0.00227 0.00021 0.00224 0.00246 2.01940 R13 2.63643 0.00064 0.00120 -0.02563 -0.02417 2.61226 R14 2.65425 0.00634 -0.00022 0.01069 0.01054 2.66479 R15 2.01857 0.00225 0.00019 0.00231 0.00250 2.02107 R16 2.65680 0.00629 -0.00025 0.01091 0.01072 2.66753 R17 2.10102 0.00007 -0.00006 0.00015 0.00008 2.10110 R18 2.09665 0.00031 -0.00003 0.00073 0.00069 2.09735 R19 2.91768 0.00343 0.00020 0.00041 0.00033 2.91802 R20 2.10121 0.00011 -0.00007 0.00029 0.00022 2.10143 R21 2.09656 0.00028 -0.00003 0.00063 0.00060 2.09717 R22 2.75513 -0.00303 -0.00015 -0.00341 -0.00372 2.75141 R23 2.75567 -0.00314 -0.00016 -0.00373 -0.00404 2.75163 R24 2.07602 0.00086 0.00002 0.00216 0.00218 2.07821 R25 2.06894 0.00002 0.00013 -0.00110 -0.00097 2.06797 A1 2.10349 -0.00119 0.00079 -0.01195 -0.01105 2.09244 A2 2.08335 0.00351 -0.00023 0.02066 0.02056 2.10391 A3 2.08000 -0.00228 -0.00033 -0.00952 -0.00994 2.07006 A4 2.10339 -0.00119 0.00079 -0.01230 -0.01140 2.09199 A5 2.07886 -0.00214 -0.00032 -0.00865 -0.00908 2.06977 A6 2.08515 0.00337 -0.00024 0.01985 0.01972 2.10487 A7 2.10897 -0.00106 -0.00053 0.00332 0.00288 2.11185 A8 1.63300 -0.00110 0.00133 -0.02205 -0.02105 1.61195 A9 2.09277 0.00166 -0.00099 0.01724 0.01653 2.10930 A10 1.67751 0.00030 0.00105 -0.00897 -0.00780 1.66971 A11 2.03797 -0.00103 -0.00012 -0.01442 -0.01453 2.02344 A12 1.67814 0.00224 0.00130 0.01238 0.01389 1.69203 A13 2.10812 -0.00113 -0.00054 0.00313 0.00268 2.11080 A14 1.63640 -0.00100 0.00139 -0.02134 -0.02032 1.61608 A15 2.08859 0.00192 -0.00095 0.01837 0.01771 2.10629 A16 1.68479 0.00016 0.00082 -0.00876 -0.00781 1.67698 A17 2.03864 -0.00124 -0.00014 -0.01579 -0.01592 2.02272 A18 1.68103 0.00230 0.00135 0.01372 0.01530 1.69633 A19 1.58252 -0.00440 0.00286 -0.08203 -0.07880 1.50372 A20 1.87331 0.00068 -0.00010 0.00338 0.00324 1.87655 A21 1.73722 0.00463 0.00109 0.03278 0.03389 1.77111 A22 2.29219 0.00271 -0.00194 0.02339 0.02014 2.31233 A23 1.94923 -0.00115 -0.00035 -0.00016 0.00024 1.94947 A24 1.90772 -0.00160 -0.00027 0.00726 0.00635 1.91408 A25 1.89170 -0.00018 -0.00040 0.00202 0.00154 1.89325 A26 1.57644 -0.00376 0.00303 -0.07811 -0.07478 1.50166 A27 1.73316 0.00504 0.00120 0.03495 0.03622 1.76938 A28 2.29283 0.00263 -0.00198 0.02164 0.01839 2.31122 A29 1.90795 -0.00187 -0.00027 0.00484 0.00399 1.91193 A30 1.94237 -0.00083 -0.00029 0.00226 0.00288 1.94525 A31 1.88634 -0.00046 0.00007 -0.00775 -0.00771 1.87864 A32 1.92560 0.00012 -0.00007 0.00501 0.00491 1.93051 A33 1.98303 -0.00025 -0.00024 -0.00442 -0.00461 1.97842 A34 1.84412 -0.00056 0.00013 -0.00788 -0.00774 1.83637 A35 1.89816 0.00122 0.00014 0.00340 0.00350 1.90166 A36 1.92083 -0.00008 0.00001 0.01094 0.01090 1.93173 A37 1.98168 -0.00012 -0.00023 -0.00349 -0.00366 1.97802 A38 1.88528 -0.00043 0.00009 -0.00728 -0.00721 1.87807 A39 1.92759 -0.00001 -0.00010 0.00386 0.00372 1.93131 A40 1.89816 0.00112 0.00013 0.00323 0.00333 1.90149 A41 1.92125 -0.00007 0.00001 0.01037 0.01033 1.93159 A42 1.84415 -0.00050 0.00013 -0.00740 -0.00727 1.83688 A43 1.86971 0.00168 0.00008 0.00091 -0.00046 1.86924 A44 1.87109 0.00153 0.00007 -0.00047 -0.00184 1.86926 A45 1.84503 0.00063 -0.00004 0.01053 0.00908 1.85411 A46 1.89342 0.00003 0.00018 -0.00278 -0.00219 1.89123 A47 1.89908 -0.00030 -0.00012 -0.00147 -0.00137 1.89770 A48 1.89294 -0.00002 0.00019 -0.00319 -0.00263 1.89031 A49 1.89903 -0.00032 -0.00012 -0.00172 -0.00157 1.89746 A50 2.02599 0.00005 -0.00009 -0.00021 -0.00032 2.02567 D1 -0.00087 -0.00002 0.00002 -0.00113 -0.00109 -0.00197 D2 -2.95148 -0.00060 -0.00224 0.00333 0.00118 -2.95031 D3 2.94626 0.00061 0.00231 -0.00355 -0.00130 2.94496 D4 -0.00435 0.00003 0.00005 0.00091 0.00097 -0.00338 D5 0.03396 -0.00037 0.00096 0.00276 0.00377 0.03773 D6 1.77744 -0.00100 0.00265 -0.02017 -0.01748 1.75996 D7 -2.76990 0.00140 0.00478 -0.01381 -0.00904 -2.77894 D8 -2.91544 -0.00047 -0.00133 0.00878 0.00757 -2.90787 D9 -1.17196 -0.00110 0.00036 -0.01414 -0.01368 -1.18564 D10 0.56389 0.00130 0.00249 -0.00778 -0.00524 0.55864 D11 2.90668 0.00049 0.00137 -0.01118 -0.00994 2.89674 D12 1.17371 0.00098 -0.00056 0.01239 0.01173 1.18544 D13 -0.55743 -0.00123 -0.00260 0.00835 0.00571 -0.55172 D14 -0.04595 0.00042 -0.00089 -0.00323 -0.00417 -0.05012 D15 -1.77892 0.00091 -0.00282 0.02034 0.01750 -1.76142 D16 2.77313 -0.00130 -0.00485 0.01629 0.01148 2.78461 D17 1.33115 -0.00148 -0.00058 -0.02832 -0.02795 1.30320 D18 -1.00884 -0.00270 0.00018 -0.01844 -0.01840 -1.02724 D19 -2.99507 -0.00309 0.00005 -0.04109 -0.04108 -3.03616 D20 -0.79021 -0.00027 -0.00056 -0.02683 -0.02669 -0.81690 D21 -3.13021 -0.00149 0.00020 -0.01695 -0.01714 3.13584 D22 1.16675 -0.00188 0.00007 -0.03961 -0.03982 1.12693 D23 -2.84703 0.00033 -0.00102 -0.01270 -0.01285 -2.85988 D24 1.09617 -0.00089 -0.00026 -0.00283 -0.00330 1.09286 D25 -0.89007 -0.00128 -0.00039 -0.02548 -0.02599 -0.91605 D26 0.52906 0.00180 0.00247 -0.00751 -0.00500 0.52406 D27 -1.57756 0.00076 0.00239 -0.00427 -0.00188 -1.57944 D28 2.69673 0.00161 0.00224 0.00660 0.00886 2.70560 D29 -2.92228 0.00011 -0.00146 0.01416 0.01269 -2.90959 D30 1.25428 -0.00093 -0.00154 0.01739 0.01581 1.27009 D31 -0.75460 -0.00008 -0.00169 0.02827 0.02655 -0.72805 D32 -1.17626 0.00144 0.00044 0.00767 0.00816 -1.16809 D33 3.00031 0.00041 0.00036 0.01090 0.01128 3.01159 D34 0.99142 0.00125 0.00021 0.02178 0.02202 1.01345 D35 1.00775 0.00286 -0.00015 0.01808 0.01805 1.02581 D36 -1.33614 0.00178 0.00068 0.03020 0.02990 -1.30624 D37 2.99847 0.00294 -0.00007 0.03936 0.03935 3.03783 D38 3.12987 0.00155 -0.00020 0.01624 0.01641 -3.13690 D39 0.78598 0.00048 0.00063 0.02837 0.02826 0.81424 D40 -1.16260 0.00163 -0.00012 0.03752 0.03771 -1.12489 D41 -1.09397 0.00075 0.00020 0.00104 0.00147 -1.09250 D42 2.84533 -0.00032 0.00103 0.01316 0.01332 2.85864 D43 0.89675 0.00083 0.00028 0.02232 0.02277 0.91952 D44 1.57447 -0.00087 -0.00231 -0.00031 -0.00263 1.57184 D45 -2.70033 -0.00173 -0.00215 -0.01139 -0.01358 -2.71390 D46 -0.53375 -0.00192 -0.00237 0.00367 0.00124 -0.53251 D47 -1.24252 0.00085 0.00149 -0.01950 -0.01796 -1.26048 D48 0.76587 -0.00002 0.00165 -0.03058 -0.02891 0.73696 D49 2.93244 -0.00021 0.00143 -0.01552 -0.01409 2.91836 D50 -2.99851 -0.00031 -0.00017 -0.01358 -0.01376 -3.01226 D51 -0.99012 -0.00117 -0.00001 -0.02466 -0.02470 -1.01482 D52 1.17645 -0.00137 -0.00023 -0.00960 -0.00988 1.16657 D53 -0.00043 0.00001 0.00001 0.00076 0.00076 0.00033 D54 1.87575 -0.00406 0.00263 -0.09861 -0.09646 1.77929 D55 -1.87280 -0.00486 -0.00106 -0.04273 -0.04387 -1.91667 D56 -1.86635 0.00413 -0.00271 0.10305 0.10085 -1.76550 D57 0.00983 0.00006 -0.00009 0.00368 0.00363 0.01346 D58 2.54446 -0.00074 -0.00378 0.05956 0.05622 2.60068 D59 1.86794 0.00494 0.00109 0.04301 0.04416 1.91210 D60 -2.53907 0.00086 0.00371 -0.05636 -0.05306 -2.59213 D61 -0.00444 0.00006 0.00002 -0.00048 -0.00047 -0.00491 D62 1.83851 0.00328 -0.00065 0.08275 0.08236 1.92088 D63 -2.79421 0.00014 0.00290 0.00644 0.00987 -2.78434 D64 -0.12093 0.00098 -0.00094 0.06197 0.06085 -0.06008 D65 -1.85016 -0.00252 0.00090 -0.08080 -0.08013 -1.93029 D66 0.12793 -0.00105 0.00091 -0.06116 -0.06008 0.06785 D67 2.79221 -0.00029 -0.00288 -0.01014 -0.01347 2.77873 D68 0.00262 -0.00001 -0.00005 0.00212 0.00206 0.00467 D69 2.10196 0.00015 0.00001 -0.00710 -0.00710 2.09486 D70 -2.16849 0.00014 0.00024 -0.00846 -0.00822 -2.17672 D71 -2.09896 -0.00013 -0.00007 0.01244 0.01236 -2.08659 D72 0.00039 0.00004 -0.00002 0.00322 0.00320 0.00359 D73 2.01312 0.00003 0.00022 0.00187 0.00208 2.01520 D74 2.17177 -0.00010 -0.00031 0.01396 0.01364 2.18542 D75 -2.01206 0.00006 -0.00026 0.00474 0.00448 -2.00758 D76 0.00066 0.00005 -0.00002 0.00338 0.00336 0.00402 D77 -0.19644 0.00140 -0.00148 0.09612 0.09451 -0.10194 D78 1.83087 0.00172 -0.00120 0.09647 0.09505 1.92592 D79 -2.23355 0.00160 -0.00127 0.09332 0.09224 -2.14130 D80 0.19398 -0.00140 0.00149 -0.09663 -0.09492 0.09906 D81 -1.83366 -0.00175 0.00121 -0.09726 -0.09576 -1.92942 D82 2.23112 -0.00158 0.00127 -0.09367 -0.09253 2.13860 Item Value Threshold Converged? Maximum Force 0.015331 0.000450 NO RMS Force 0.002584 0.000300 NO Maximum Displacement 0.431367 0.001800 NO RMS Displacement 0.067471 0.001200 NO Predicted change in Energy=-3.552876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.102012 -0.694358 -0.571738 2 1 0 -2.685081 -1.236422 -1.314691 3 6 0 -2.097005 0.720910 -0.574594 4 1 0 -2.674952 1.263680 -1.321110 5 6 0 -1.181526 1.379143 0.219203 6 1 0 -0.985297 2.437882 0.085729 7 6 0 -1.188291 -1.356469 0.221832 8 1 0 -1.008468 -2.419274 0.097786 9 6 0 0.511803 0.688478 -1.003752 10 1 0 0.191188 1.408429 -1.725432 11 6 0 0.496239 -0.693745 -0.993226 12 1 0 0.168449 -1.417066 -1.709608 13 6 0 -0.727905 -0.760059 1.523210 14 1 0 -1.416973 -1.116567 2.319643 15 1 0 0.270419 -1.156136 1.802988 16 6 0 -0.720714 0.784070 1.520339 17 1 0 -1.403703 1.149812 2.318068 18 1 0 0.282343 1.171677 1.794625 19 8 0 1.589110 -1.172613 -0.238961 20 8 0 1.609684 1.156503 -0.252670 21 6 0 2.265532 -0.010683 0.319844 22 1 0 2.098647 -0.002228 1.406815 23 1 0 3.310120 -0.021686 -0.006130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088935 0.000000 3 C 1.415280 2.173643 0.000000 4 H 2.173415 2.500130 1.088994 0.000000 5 C 2.402560 3.384478 1.378945 2.148539 0.000000 6 H 3.389727 4.283801 2.149399 2.492565 1.085011 7 C 1.379504 2.148417 2.403239 3.384673 2.735622 8 H 2.149287 2.491036 3.390835 4.284225 3.804296 9 C 2.988462 3.744595 2.644071 3.253764 2.200000 10 H 3.318357 3.928978 2.651969 2.898135 2.380506 11 C 2.632216 3.243244 2.983524 3.741052 2.929462 12 H 2.640464 2.886386 3.315340 3.927118 3.655343 13 C 2.506251 3.480106 2.910066 3.997082 2.546053 14 H 3.001270 3.851084 3.495050 4.528043 3.270451 15 H 3.388362 4.296667 3.844593 4.928561 3.323276 16 C 2.910417 3.997314 2.507372 3.481796 1.503135 17 H 3.498511 4.531333 3.005348 3.856509 2.123014 18 H 3.842774 4.926702 3.387874 4.296727 2.160534 19 O 3.736824 4.407945 4.157587 5.028796 3.794443 20 O 4.159830 5.029810 3.746054 4.417143 2.839557 21 C 4.509742 5.355624 4.512979 5.359581 3.718058 22 H 4.694599 5.640380 4.695999 5.641927 3.752085 23 H 5.483026 6.255426 5.487404 6.261184 4.710412 6 7 8 9 10 6 H 0.000000 7 C 3.802214 0.000000 8 H 4.857227 1.085025 0.000000 9 C 2.547292 2.928171 3.630804 0.000000 10 H 2.392529 3.652323 4.406202 1.068619 0.000000 11 C 3.628524 2.180186 2.536120 1.382351 2.246846 12 H 4.406245 2.361118 2.378283 2.247096 2.825631 13 C 3.515598 1.503743 2.205345 3.165544 4.012573 14 H 4.220288 2.123831 2.607791 4.245388 5.032338 15 H 4.176455 2.160561 2.477657 3.367292 4.362685 16 C 2.205268 2.546892 3.516799 2.810564 3.428763 17 H 2.611040 3.274454 4.221876 3.862186 4.354361 18 H 2.475988 3.320838 4.176169 2.849043 3.529187 19 O 4.446198 2.821363 2.900858 2.282357 3.290222 20 O 2.913825 3.790626 4.445641 1.410147 2.060249 21 C 4.076540 3.708050 4.070590 2.305710 3.240361 22 H 4.148508 3.747281 4.148474 2.967487 3.929291 23 H 4.950609 4.697799 4.940591 3.054531 3.837834 11 12 13 14 15 11 C 0.000000 12 H 1.069505 0.000000 13 C 2.799174 3.418511 0.000000 14 H 3.848930 4.340361 1.111854 0.000000 15 H 2.843170 3.523750 1.109867 1.765161 0.000000 16 C 3.159576 4.008512 1.544148 2.176255 2.196961 17 H 4.239476 5.028191 2.176260 2.266418 2.895754 18 H 3.361200 4.358235 2.196786 2.898169 2.327859 19 O 1.411594 2.059329 2.940069 3.947928 2.430797 20 O 2.282894 3.289846 3.505892 4.576494 3.371596 21 C 2.306757 3.239498 3.312147 4.333938 2.737198 22 H 2.967508 3.929316 2.928695 3.799289 2.197926 23 H 3.056788 3.836537 4.380608 5.380836 3.714790 16 17 18 19 20 16 C 0.000000 17 H 1.112031 0.000000 18 H 1.109772 1.765566 0.000000 19 O 3.501290 4.570448 3.367315 0.000000 20 O 2.951782 3.960965 2.439975 2.329248 0.000000 21 C 3.315190 4.336235 2.739706 1.455985 1.456102 22 H 2.929155 3.797899 2.197137 2.082789 2.082218 23 H 4.384857 5.384648 3.719444 2.083439 2.083362 21 22 23 21 C 0.000000 22 H 1.099739 0.000000 23 H 1.094324 1.861306 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979784 0.707941 -0.726779 2 1 0 2.519109 1.250452 -1.501757 3 6 0 1.984023 -0.707329 -0.723617 4 1 0 2.525243 -1.249667 -1.497475 5 6 0 1.116221 -1.367912 0.120207 6 1 0 0.920234 -2.428466 0.001611 7 6 0 1.104964 1.367672 0.111361 8 1 0 0.911781 2.428746 -0.007307 9 6 0 -0.643998 -0.693514 -1.014172 10 1 0 -0.357253 -1.414569 -1.748885 11 6 0 -0.637071 0.688813 -1.010100 12 1 0 -0.352457 1.411056 -1.745765 13 6 0 0.718060 0.774064 1.437701 14 1 0 1.445928 1.138490 2.195078 15 1 0 -0.266666 1.164963 1.768334 16 6 0 0.720972 -0.770077 1.441488 17 1 0 1.447632 -1.127912 2.203415 18 1 0 -0.263570 -1.162893 1.770070 19 8 0 -1.691649 1.163985 -0.200980 20 8 0 -1.697464 -1.165254 -0.204119 21 6 0 -2.329826 0.000216 0.397571 22 1 0 -2.105601 -0.002378 1.474206 23 1 0 -3.390251 0.003085 0.127320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8735518 1.1043304 1.0338978 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5444044417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000175 -0.008234 0.000150 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.613365365842E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000993231 -0.008851638 0.001226170 2 1 -0.000071526 0.001708895 0.000720451 3 6 -0.000484818 0.008894250 0.001378440 4 1 -0.000051410 -0.001656093 0.000776887 5 6 -0.010766740 -0.001375830 0.001939520 6 1 -0.000547415 0.002385856 0.001860285 7 6 -0.011645105 0.001853951 0.002888100 8 1 -0.000275623 -0.002407140 0.001735945 9 6 0.012887239 -0.003182421 -0.007151182 10 1 -0.001558819 0.002377748 0.000308093 11 6 0.014229435 0.002269462 -0.007806952 12 1 -0.001270027 -0.002038865 0.000013872 13 6 0.000403013 0.000459952 0.001827771 14 1 -0.000008573 -0.000241491 -0.000311517 15 1 -0.000546819 0.000429120 -0.001272730 16 6 0.000166781 -0.000577038 0.001741891 17 1 0.000081480 0.000229006 -0.000288668 18 1 -0.000535357 -0.000385253 -0.001317824 19 8 0.001695870 0.000454455 0.001607935 20 8 0.001593596 -0.000222279 0.001531345 21 6 -0.003579421 -0.000062655 0.000124123 22 1 0.000798894 -0.000025569 -0.000434995 23 1 0.000478578 -0.000036420 -0.001096959 ------------------------------------------------------------------- Cartesian Forces: Max 0.014229435 RMS 0.003813455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014639331 RMS 0.001875018 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -3.27D-03 DEPred=-3.55D-03 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 2.4000D+00 1.1409D+00 Trust test= 9.20D-01 RLast= 3.80D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.00516 0.01095 0.01226 0.01634 Eigenvalues --- 0.01711 0.01774 0.02052 0.02265 0.02713 Eigenvalues --- 0.02813 0.03257 0.03333 0.04231 0.04551 Eigenvalues --- 0.04807 0.05239 0.07070 0.07114 0.07406 Eigenvalues --- 0.07720 0.07964 0.08197 0.08451 0.08523 Eigenvalues --- 0.10153 0.10225 0.10618 0.11395 0.11633 Eigenvalues --- 0.11675 0.12945 0.13463 0.15052 0.15549 Eigenvalues --- 0.15877 0.19971 0.20003 0.23355 0.25554 Eigenvalues --- 0.25942 0.28031 0.28437 0.31812 0.32239 Eigenvalues --- 0.32906 0.32944 0.33055 0.33154 0.33285 Eigenvalues --- 0.33292 0.33695 0.33765 0.34181 0.35712 Eigenvalues --- 0.36215 0.36422 0.36762 0.39586 0.43292 Eigenvalues --- 0.478791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.36521970D-03 EMin= 3.29849902D-03 Quartic linear search produced a step of 0.16456. Iteration 1 RMS(Cart)= 0.02099893 RMS(Int)= 0.00040333 Iteration 2 RMS(Cart)= 0.00039404 RMS(Int)= 0.00020093 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020093 Iteration 1 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05779 -0.00130 0.00039 -0.00395 -0.00356 2.05423 R2 2.67449 0.00572 0.00607 0.01134 0.01754 2.69203 R3 2.60688 -0.00117 0.00008 -0.01030 -0.01014 2.59674 R4 2.05790 -0.00133 0.00035 -0.00405 -0.00369 2.05421 R5 2.60583 -0.00154 0.00033 -0.01184 -0.01145 2.59437 R6 2.05037 0.00200 0.00219 0.00661 0.00880 2.05917 R7 4.15740 0.01376 0.00000 0.00000 0.00000 4.15740 R8 2.84051 -0.00013 0.00333 -0.00274 0.00058 2.84110 R9 2.05040 0.00211 0.00210 0.00703 0.00913 2.05953 R10 4.11995 0.01464 0.00000 0.00000 0.00000 4.11996 R11 2.84166 -0.00010 0.00320 -0.00260 0.00059 2.84225 R12 2.01940 0.00186 0.00040 0.00531 0.00571 2.02511 R13 2.61226 0.00226 -0.00398 0.01231 0.00839 2.62065 R14 2.66479 0.00086 0.00173 0.00103 0.00282 2.66761 R15 2.02107 0.00176 0.00041 0.00494 0.00535 2.02643 R16 2.66753 0.00082 0.00176 0.00097 0.00277 2.67030 R17 2.10110 -0.00014 0.00001 -0.00041 -0.00039 2.10071 R18 2.09735 -0.00097 0.00011 -0.00328 -0.00317 2.09417 R19 2.91802 -0.00123 0.00005 -0.00696 -0.00695 2.91107 R20 2.10143 -0.00018 0.00004 -0.00054 -0.00050 2.10093 R21 2.09717 -0.00094 0.00010 -0.00321 -0.00312 2.09405 R22 2.75141 -0.00115 -0.00061 -0.00368 -0.00441 2.74700 R23 2.75163 -0.00097 -0.00066 -0.00318 -0.00396 2.74768 R24 2.07821 -0.00055 0.00036 -0.00177 -0.00141 2.07679 R25 2.06797 0.00078 -0.00016 0.00262 0.00246 2.07043 A1 2.09244 -0.00094 -0.00182 -0.00583 -0.00769 2.08475 A2 2.10391 0.00161 0.00338 0.01434 0.01771 2.12162 A3 2.07006 -0.00060 -0.00164 -0.00611 -0.00777 2.06229 A4 2.09199 -0.00095 -0.00188 -0.00567 -0.00757 2.08442 A5 2.06977 -0.00042 -0.00149 -0.00540 -0.00692 2.06285 A6 2.10487 0.00145 0.00325 0.01347 0.01670 2.12157 A7 2.11185 0.00058 0.00047 0.00269 0.00287 2.11472 A8 1.61195 0.00258 -0.00346 0.02154 0.01795 1.62990 A9 2.10930 -0.00034 0.00272 0.00492 0.00762 2.11692 A10 1.66971 -0.00019 -0.00128 0.01604 0.01474 1.68445 A11 2.02344 -0.00060 -0.00239 -0.01573 -0.01817 2.00527 A12 1.69203 -0.00127 0.00229 -0.01030 -0.00802 1.68401 A13 2.11080 0.00060 0.00044 0.00320 0.00339 2.11419 A14 1.61608 0.00263 -0.00334 0.02312 0.01965 1.63574 A15 2.10629 -0.00034 0.00291 0.00496 0.00785 2.11415 A16 1.67698 -0.00036 -0.00128 0.01229 0.01096 1.68794 A17 2.02272 -0.00061 -0.00262 -0.01630 -0.01896 2.00375 A18 1.69633 -0.00123 0.00252 -0.00967 -0.00717 1.68916 A19 1.50372 -0.00067 -0.01297 -0.03165 -0.04412 1.45960 A20 1.87655 -0.00073 0.00053 -0.00261 -0.00206 1.87449 A21 1.77111 0.00107 0.00558 -0.00104 0.00466 1.77576 A22 2.31233 0.00094 0.00331 0.01749 0.01986 2.33220 A23 1.94947 -0.00018 0.00004 0.00213 0.00184 1.95131 A24 1.91408 -0.00046 0.00105 -0.00095 -0.00021 1.91386 A25 1.89325 -0.00154 0.00025 -0.00703 -0.00677 1.88647 A26 1.50166 -0.00007 -0.01231 -0.02566 -0.03754 1.46411 A27 1.76938 0.00128 0.00596 0.00019 0.00627 1.77565 A28 2.31122 0.00081 0.00303 0.01573 0.01786 2.32908 A29 1.91193 -0.00031 0.00066 -0.00088 -0.00049 1.91145 A30 1.94525 -0.00015 0.00047 0.00311 0.00340 1.94865 A31 1.87864 -0.00022 -0.00127 0.00199 0.00072 1.87935 A32 1.93051 -0.00077 0.00081 -0.00981 -0.00906 1.92146 A33 1.97842 0.00061 -0.00076 -0.00344 -0.00415 1.97427 A34 1.83637 0.00037 -0.00127 0.00657 0.00530 1.84167 A35 1.90166 -0.00037 0.00058 0.00863 0.00922 1.91088 A36 1.93173 0.00034 0.00179 -0.00264 -0.00099 1.93074 A37 1.97802 0.00070 -0.00060 -0.00290 -0.00346 1.97457 A38 1.87807 -0.00021 -0.00119 0.00292 0.00172 1.87979 A39 1.93131 -0.00083 0.00061 -0.01100 -0.01045 1.92087 A40 1.90149 -0.00039 0.00055 0.00894 0.00951 1.91100 A41 1.93159 0.00034 0.00170 -0.00290 -0.00135 1.93023 A42 1.83688 0.00037 -0.00120 0.00625 0.00506 1.84194 A43 1.86924 -0.00039 -0.00008 -0.00109 -0.00178 1.86747 A44 1.86926 -0.00038 -0.00030 -0.00135 -0.00221 1.86705 A45 1.85411 0.00158 0.00149 0.00840 0.00924 1.86334 A46 1.89123 -0.00011 -0.00036 0.00416 0.00390 1.89513 A47 1.89770 -0.00069 -0.00023 -0.00804 -0.00811 1.88960 A48 1.89031 -0.00011 -0.00043 0.00431 0.00398 1.89429 A49 1.89746 -0.00062 -0.00026 -0.00752 -0.00761 1.88985 A50 2.02567 0.00011 -0.00005 -0.00032 -0.00038 2.02528 D1 -0.00197 0.00001 -0.00018 0.00018 0.00000 -0.00197 D2 -2.95031 -0.00062 0.00019 -0.01521 -0.01496 -2.96526 D3 2.94496 0.00060 -0.00021 0.01556 0.01529 2.96025 D4 -0.00338 -0.00002 0.00016 0.00017 0.00033 -0.00305 D5 0.03773 -0.00088 0.00062 -0.01045 -0.00987 0.02786 D6 1.75996 0.00039 -0.00288 0.01860 0.01574 1.77570 D7 -2.77894 0.00051 -0.00149 0.02212 0.02072 -2.75822 D8 -2.90787 -0.00118 0.00125 -0.02360 -0.02250 -2.93037 D9 -1.18564 0.00009 -0.00225 0.00545 0.00311 -1.18253 D10 0.55864 0.00020 -0.00086 0.00898 0.00810 0.56674 D11 2.89674 0.00130 -0.00164 0.02512 0.02362 2.92036 D12 1.18544 -0.00013 0.00193 -0.00724 -0.00523 1.18021 D13 -0.55172 -0.00016 0.00094 -0.00904 -0.00808 -0.55979 D14 -0.05012 0.00094 -0.00069 0.01183 0.01117 -0.03895 D15 -1.76142 -0.00048 0.00288 -0.02054 -0.01768 -1.77910 D16 2.78461 -0.00052 0.00189 -0.02234 -0.02053 2.76408 D17 1.30320 0.00081 -0.00460 0.00694 0.00281 1.30601 D18 -1.02724 0.00021 -0.00303 0.00054 -0.00253 -1.02977 D19 -3.03616 0.00051 -0.00676 0.00303 -0.00358 -3.03974 D20 -0.81690 -0.00012 -0.00439 -0.00058 -0.00475 -0.82165 D21 3.13584 -0.00073 -0.00282 -0.00697 -0.01008 3.12576 D22 1.12693 -0.00042 -0.00655 -0.00448 -0.01114 1.11579 D23 -2.85988 0.00075 -0.00212 0.01429 0.01253 -2.84735 D24 1.09286 0.00014 -0.00054 0.00789 0.00720 1.10006 D25 -0.91605 0.00045 -0.00428 0.01038 0.00614 -0.90991 D26 0.52406 0.00050 -0.00082 0.00942 0.00859 0.53265 D27 -1.57944 0.00071 -0.00031 -0.00200 -0.00237 -1.58181 D28 2.70560 0.00083 0.00146 -0.00534 -0.00390 2.70170 D29 -2.90959 -0.00069 0.00209 -0.02021 -0.01803 -2.92762 D30 1.27009 -0.00048 0.00260 -0.03163 -0.02899 1.24110 D31 -0.72805 -0.00037 0.00437 -0.03497 -0.03053 -0.75857 D32 -1.16809 -0.00169 0.00134 -0.01063 -0.00917 -1.17727 D33 3.01159 -0.00148 0.00186 -0.02205 -0.02013 2.99145 D34 1.01345 -0.00136 0.00362 -0.02539 -0.02167 0.99178 D35 1.02581 -0.00024 0.00297 -0.00278 0.00026 1.02607 D36 -1.30624 -0.00074 0.00492 -0.00802 -0.00356 -1.30980 D37 3.03783 -0.00058 0.00648 -0.00635 0.00002 3.03785 D38 -3.13690 0.00072 0.00270 0.00545 0.00843 -3.12847 D39 0.81424 0.00022 0.00465 0.00021 0.00461 0.81885 D40 -1.12489 0.00039 0.00621 0.00188 0.00819 -1.11669 D41 -1.09250 -0.00020 0.00024 -0.01062 -0.01022 -1.10272 D42 2.85864 -0.00070 0.00219 -0.01586 -0.01404 2.84460 D43 0.91952 -0.00054 0.00375 -0.01419 -0.01046 0.90906 D44 1.57184 -0.00072 -0.00043 0.00046 0.00007 1.57192 D45 -2.71390 -0.00081 -0.00223 0.00427 0.00206 -2.71185 D46 -0.53251 -0.00049 0.00020 -0.00960 -0.00940 -0.54191 D47 -1.26048 0.00038 -0.00296 0.02821 0.02522 -1.23526 D48 0.73696 0.00030 -0.00476 0.03203 0.02720 0.76416 D49 2.91836 0.00061 -0.00232 0.01815 0.01575 2.93410 D50 -3.01226 0.00155 -0.00226 0.02282 0.02051 -2.99175 D51 -1.01482 0.00147 -0.00406 0.02664 0.02250 -0.99233 D52 1.16657 0.00178 -0.00163 0.01276 0.01104 1.17761 D53 0.00033 0.00001 0.00013 0.00129 0.00141 0.00174 D54 1.77929 -0.00121 -0.01587 -0.03473 -0.05106 1.72823 D55 -1.91667 -0.00057 -0.00722 0.00500 -0.00229 -1.91896 D56 -1.76550 0.00123 0.01660 0.04088 0.05796 -1.70754 D57 0.01346 0.00002 0.00060 0.00486 0.00549 0.01895 D58 2.60068 0.00065 0.00925 0.04459 0.05426 2.65494 D59 1.91210 0.00068 0.00727 -0.00164 0.00569 1.91779 D60 -2.59213 -0.00054 -0.00873 -0.03766 -0.04678 -2.63891 D61 -0.00491 0.00010 -0.00008 0.00207 0.00199 -0.00292 D62 1.92088 -0.00026 0.01355 0.01617 0.02961 1.95048 D63 -2.78434 -0.00061 0.00162 -0.01849 -0.01650 -2.80083 D64 -0.06008 0.00022 0.01001 0.01997 0.02978 -0.03030 D65 -1.93029 0.00087 -0.01319 -0.01506 -0.02812 -1.95841 D66 0.06785 -0.00037 -0.00989 -0.02324 -0.03293 0.03492 D67 2.77873 0.00047 -0.00222 0.01229 0.00979 2.78853 D68 0.00467 -0.00001 0.00034 0.00016 0.00049 0.00517 D69 2.09486 -0.00010 -0.00117 0.00818 0.00705 2.10191 D70 -2.17672 0.00030 -0.00135 0.01928 0.01796 -2.15876 D71 -2.08659 0.00013 0.00203 -0.00614 -0.00414 -2.09073 D72 0.00359 0.00003 0.00053 0.00188 0.00242 0.00601 D73 2.01520 0.00044 0.00034 0.01298 0.01333 2.02853 D74 2.18542 -0.00029 0.00225 -0.01759 -0.01538 2.17004 D75 -2.00758 -0.00039 0.00074 -0.00956 -0.00883 -2.01641 D76 0.00402 0.00002 0.00055 0.00154 0.00209 0.00611 D77 -0.10194 0.00037 0.01555 0.03401 0.04956 -0.05238 D78 1.92592 0.00100 0.01564 0.04536 0.06095 1.98687 D79 -2.14130 0.00060 0.01518 0.04236 0.05765 -2.08365 D80 0.09906 -0.00031 -0.01562 -0.03282 -0.04840 0.05066 D81 -1.92942 -0.00094 -0.01576 -0.04405 -0.05973 -1.98915 D82 2.13860 -0.00059 -0.01523 -0.04152 -0.05683 2.08176 Item Value Threshold Converged? Maximum Force 0.005137 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.143040 0.001800 NO RMS Displacement 0.020952 0.001200 NO Predicted change in Energy=-7.106892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108958 -0.698302 -0.583595 2 1 0 -2.705204 -1.231558 -1.319674 3 6 0 -2.103520 0.726248 -0.585729 4 1 0 -2.694343 1.261503 -1.324707 5 6 0 -1.188047 1.372549 0.207375 6 1 0 -0.998974 2.439842 0.095520 7 6 0 -1.194907 -1.349120 0.209624 8 1 0 -1.020916 -2.420056 0.106632 9 6 0 0.526537 0.688646 -0.989485 10 1 0 0.181732 1.426193 -1.686300 11 6 0 0.512868 -0.698035 -0.978990 12 1 0 0.165441 -1.437346 -1.673700 13 6 0 -0.738211 -0.758296 1.515202 14 1 0 -1.424275 -1.124191 2.309679 15 1 0 0.262223 -1.153019 1.782429 16 6 0 -0.730647 0.782155 1.512198 17 1 0 -1.408332 1.158012 2.309378 18 1 0 0.275359 1.167506 1.771806 19 8 0 1.597530 -1.175039 -0.209107 20 8 0 1.616265 1.158571 -0.225029 21 6 0 2.288345 -0.010270 0.319271 22 1 0 2.174341 -0.001401 1.412298 23 1 0 3.317300 -0.021314 -0.056926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087053 0.000000 3 C 1.424562 2.175708 0.000000 4 H 2.175490 2.493090 1.087040 0.000000 5 C 2.400445 3.378612 1.372884 2.151402 0.000000 6 H 3.397236 4.288726 2.149541 2.505953 1.089667 7 C 1.374136 2.152573 2.401108 3.379028 2.721679 8 H 2.150509 2.506732 3.398621 4.289868 3.797623 9 C 3.005695 3.773640 2.661133 3.288556 2.200000 10 H 3.313109 3.941123 2.631265 2.903390 2.337772 11 C 2.651473 3.279741 3.004783 3.774322 2.930511 12 H 2.628194 2.899704 3.318584 3.947650 3.642237 13 C 2.507488 3.482752 2.912362 3.996388 2.540328 14 H 3.003532 3.850261 3.502697 4.529169 3.272491 15 H 3.380434 4.293580 3.838822 4.921939 3.310978 16 C 2.912704 3.996676 2.507829 3.483375 1.503444 17 H 3.508001 4.534528 3.008547 3.856307 2.124375 18 H 3.835899 4.918995 3.378128 4.291428 2.151986 19 O 3.755738 4.444105 4.177859 5.059789 3.797776 20 O 4.177778 5.058266 3.762155 4.449857 2.845511 21 C 4.541456 5.395666 4.544223 5.398819 3.742995 22 H 4.776600 5.725986 4.777204 5.726273 3.826909 23 H 5.493630 6.271346 5.497615 6.276363 4.723438 6 7 8 9 10 6 H 0.000000 7 C 3.795741 0.000000 8 H 4.859961 1.089855 0.000000 9 C 2.563417 2.924675 3.641443 0.000000 10 H 2.365679 3.632083 4.410737 1.071642 0.000000 11 C 3.645067 2.180186 2.548808 1.386788 2.263246 12 H 4.417985 2.324918 2.354304 2.262384 2.863613 13 C 3.508786 1.504054 2.196688 3.157005 3.983453 14 H 4.217312 2.124484 2.587543 4.239874 5.005154 15 H 4.164725 2.152998 2.461732 3.338428 4.323297 16 C 2.197021 2.540585 3.509135 2.801370 3.387862 17 H 2.590720 3.277229 4.219568 3.853118 4.308790 18 H 2.460224 3.306887 4.162179 2.813739 3.469033 19 O 4.461165 2.829018 2.916507 2.286774 3.309530 20 O 2.929827 3.792114 4.457723 1.411641 2.065144 21 C 4.106042 3.733308 4.099206 2.303322 3.244004 22 H 4.214677 3.822905 4.214774 2.993323 3.950927 23 H 4.970991 4.711065 4.959923 3.026891 3.818629 11 12 13 14 15 11 C 0.000000 12 H 1.072338 0.000000 13 C 2.791026 3.383311 0.000000 14 H 3.840505 4.300299 1.111646 0.000000 15 H 2.809852 3.469156 1.108190 1.767229 0.000000 16 C 3.153302 3.984860 1.540473 2.179737 2.191738 17 H 4.236660 5.007750 2.179911 2.282259 2.899878 18 H 3.332197 4.320747 2.191320 2.903436 2.320586 19 O 1.413062 2.065120 2.933019 3.934231 2.397862 20 O 2.287559 3.307918 3.499477 4.569534 3.347651 21 C 2.304522 3.242716 3.339137 4.357304 2.748068 22 H 2.994002 3.952342 3.011052 3.875047 2.262613 23 H 3.028695 3.814882 4.411564 5.412919 3.741321 16 17 18 19 20 16 C 0.000000 17 H 1.111765 0.000000 18 H 1.108124 1.767452 0.000000 19 O 3.494840 4.563014 3.340609 0.000000 20 O 2.944086 3.946063 2.405299 2.333739 0.000000 21 C 3.341455 4.357847 2.747568 1.453649 1.454009 22 H 3.010464 3.870987 2.258700 2.083048 2.082744 23 H 4.415154 5.414961 3.743122 2.076500 2.076994 21 22 23 21 C 0.000000 22 H 1.098992 0.000000 23 H 1.095625 1.861551 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.994925 0.713754 -0.720055 2 1 0 2.555592 1.248698 -1.482401 3 6 0 1.999716 -0.710797 -0.717493 4 1 0 2.562578 -1.244380 -1.479157 5 6 0 1.123351 -1.360853 0.115706 6 1 0 0.937443 -2.429840 0.015306 7 6 0 1.110594 1.360788 0.109134 8 1 0 0.924648 2.430101 0.010251 9 6 0 -0.645281 -0.693260 -1.009575 10 1 0 -0.324960 -1.430731 -1.718059 11 6 0 -0.641221 0.693511 -1.004014 12 1 0 -0.328883 1.432878 -1.715133 13 6 0 0.713879 0.771227 1.434733 14 1 0 1.430302 1.144713 2.198280 15 1 0 -0.277174 1.159752 1.742868 16 6 0 0.717348 -0.769241 1.436880 17 1 0 1.430884 -1.137533 2.205807 18 1 0 -0.273946 -1.160831 1.740082 19 8 0 -1.695735 1.165444 -0.190367 20 8 0 -1.698232 -1.168281 -0.198169 21 6 0 -2.355106 -0.002379 0.370451 22 1 0 -2.194861 -0.006680 1.457689 23 1 0 -3.399121 0.000065 0.038153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8852666 1.0982590 1.0250833 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3266966942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000591 0.002512 -0.000299 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.694516721836E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002218119 -0.001088946 0.000229056 2 1 0.000557015 0.000821951 0.000254374 3 6 -0.002330755 0.000771198 -0.000024745 4 1 0.000477940 -0.000799747 0.000194538 5 6 -0.011984271 0.005624512 0.006353620 6 1 -0.000586937 0.000570456 0.000734816 7 6 -0.013101378 -0.005058109 0.006723448 8 1 -0.000442201 -0.000529590 0.000560347 9 6 0.013024344 -0.009353541 -0.007775349 10 1 0.000410127 0.000090683 0.000275547 11 6 0.014180766 0.008935862 -0.008377191 12 1 0.000582801 0.000019718 0.000137817 13 6 0.000505872 0.000221207 0.001080548 14 1 0.000084942 0.000123986 -0.000339912 15 1 0.000354693 0.000040562 -0.000090730 16 6 0.000555279 -0.000208659 0.001069328 17 1 0.000128030 -0.000145845 -0.000374160 18 1 0.000410786 0.000001662 -0.000052965 19 8 -0.000647188 0.000987563 -0.000420349 20 8 -0.000703494 -0.000992988 -0.000363568 21 6 -0.000550816 -0.000022228 0.001073247 22 1 0.000290310 -0.000021163 -0.000512181 23 1 0.001002254 0.000011456 -0.000355537 ------------------------------------------------------------------- Cartesian Forces: Max 0.014180766 RMS 0.004088201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016954733 RMS 0.001970278 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -8.12D-04 DEPred=-7.11D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 2.4000D+00 6.9550D-01 Trust test= 1.14D+00 RLast= 2.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00330 0.00519 0.00898 0.01244 0.01622 Eigenvalues --- 0.01727 0.01759 0.02135 0.02191 0.02520 Eigenvalues --- 0.02831 0.03217 0.03361 0.04331 0.04538 Eigenvalues --- 0.04808 0.05229 0.06579 0.07069 0.07229 Eigenvalues --- 0.07650 0.07968 0.08032 0.08415 0.08441 Eigenvalues --- 0.10071 0.10140 0.10635 0.11462 0.11696 Eigenvalues --- 0.11771 0.12834 0.13504 0.15082 0.15279 Eigenvalues --- 0.15878 0.19972 0.20870 0.24501 0.25926 Eigenvalues --- 0.26143 0.28072 0.28460 0.31393 0.32551 Eigenvalues --- 0.32906 0.32944 0.33082 0.33154 0.33291 Eigenvalues --- 0.33460 0.33748 0.33909 0.35014 0.35940 Eigenvalues --- 0.36218 0.36456 0.36841 0.39611 0.43343 Eigenvalues --- 0.490291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.31054201D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.16302 -0.16302 Iteration 1 RMS(Cart)= 0.01193276 RMS(Int)= 0.00010262 Iteration 2 RMS(Cart)= 0.00010889 RMS(Int)= 0.00005884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005884 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05423 -0.00088 -0.00058 -0.00292 -0.00350 2.05073 R2 2.69203 0.00094 0.00286 0.00310 0.00598 2.69801 R3 2.59674 0.00115 -0.00165 0.00152 -0.00012 2.59663 R4 2.05421 -0.00079 -0.00060 -0.00264 -0.00324 2.05097 R5 2.59437 0.00158 -0.00187 0.00343 0.00157 2.59595 R6 2.05917 0.00038 0.00143 0.00238 0.00381 2.06298 R7 4.15740 0.01625 0.00000 0.00000 0.00000 4.15740 R8 2.84110 0.00106 0.00010 0.00500 0.00509 2.84619 R9 2.05953 0.00040 0.00149 0.00244 0.00393 2.06346 R10 4.11996 0.01695 0.00000 0.00000 0.00000 4.11995 R11 2.84225 0.00110 0.00010 0.00515 0.00524 2.84749 R12 2.02511 -0.00025 0.00093 -0.00065 0.00028 2.02540 R13 2.62065 -0.00469 0.00137 -0.01779 -0.01642 2.60423 R14 2.66761 -0.00042 0.00046 -0.00115 -0.00068 2.66693 R15 2.02643 -0.00029 0.00087 -0.00083 0.00004 2.02647 R16 2.67030 -0.00044 0.00045 -0.00120 -0.00074 2.66956 R17 2.10071 -0.00034 -0.00006 -0.00121 -0.00127 2.09944 R18 2.09417 0.00028 -0.00052 0.00080 0.00029 2.09446 R19 2.91107 0.00017 -0.00113 0.00032 -0.00082 2.91026 R20 2.10093 -0.00040 -0.00008 -0.00141 -0.00149 2.09944 R21 2.09405 0.00036 -0.00051 0.00107 0.00056 2.09461 R22 2.74700 -0.00051 -0.00072 -0.00200 -0.00274 2.74426 R23 2.74768 -0.00047 -0.00064 -0.00186 -0.00252 2.74516 R24 2.07679 -0.00054 -0.00023 -0.00180 -0.00203 2.07477 R25 2.07043 0.00106 0.00040 0.00375 0.00415 2.07458 A1 2.08475 -0.00046 -0.00125 -0.00495 -0.00622 2.07853 A2 2.12162 0.00036 0.00289 0.00448 0.00733 2.12895 A3 2.06229 0.00008 -0.00127 -0.00190 -0.00319 2.05909 A4 2.08442 -0.00047 -0.00123 -0.00519 -0.00643 2.07799 A5 2.06285 0.00004 -0.00113 -0.00154 -0.00269 2.06016 A6 2.12157 0.00041 0.00272 0.00452 0.00722 2.12879 A7 2.11472 0.00028 0.00047 0.00053 0.00073 2.11545 A8 1.62990 0.00156 0.00293 0.01267 0.01556 1.64546 A9 2.11692 -0.00038 0.00124 0.00088 0.00215 2.11907 A10 1.68445 0.00007 0.00240 0.01161 0.01395 1.69840 A11 2.00527 -0.00002 -0.00296 -0.00541 -0.00834 1.99693 A12 1.68401 -0.00132 -0.00131 -0.01231 -0.01363 1.67038 A13 2.11419 0.00019 0.00055 0.00005 0.00038 2.11457 A14 1.63574 0.00164 0.00320 0.01370 0.01688 1.65262 A15 2.11415 -0.00033 0.00128 0.00111 0.00242 2.11656 A16 1.68794 -0.00003 0.00179 0.00831 0.01003 1.69797 A17 2.00375 0.00002 -0.00309 -0.00508 -0.00815 1.99560 A18 1.68916 -0.00135 -0.00117 -0.01100 -0.01220 1.67696 A19 1.45960 0.00004 -0.00719 -0.00769 -0.01478 1.44482 A20 1.87449 -0.00010 -0.00034 0.00357 0.00323 1.87771 A21 1.77576 0.00012 0.00076 0.00267 0.00345 1.77922 A22 2.33220 -0.00011 0.00324 0.00347 0.00658 2.33878 A23 1.95131 -0.00023 0.00030 -0.00381 -0.00357 1.94774 A24 1.91386 0.00030 -0.00003 0.00106 0.00095 1.91481 A25 1.88647 -0.00064 -0.00110 0.00031 -0.00080 1.88567 A26 1.46411 0.00041 -0.00612 -0.00373 -0.00977 1.45434 A27 1.77565 0.00028 0.00102 0.00363 0.00468 1.78033 A28 2.32908 -0.00016 0.00291 0.00243 0.00521 2.33429 A29 1.91145 0.00042 -0.00008 0.00135 0.00121 1.91266 A30 1.94865 -0.00028 0.00055 -0.00374 -0.00321 1.94544 A31 1.87935 -0.00016 0.00012 -0.00099 -0.00087 1.87848 A32 1.92146 -0.00010 -0.00148 -0.00070 -0.00218 1.91928 A33 1.97427 0.00033 -0.00068 -0.00113 -0.00182 1.97245 A34 1.84167 0.00015 0.00086 0.00235 0.00321 1.84488 A35 1.91088 -0.00034 0.00150 0.00138 0.00291 1.91379 A36 1.93074 0.00010 -0.00016 -0.00065 -0.00085 1.92988 A37 1.97457 0.00025 -0.00056 -0.00145 -0.00203 1.97254 A38 1.87979 -0.00012 0.00028 -0.00085 -0.00057 1.87922 A39 1.92087 -0.00009 -0.00170 -0.00060 -0.00232 1.91855 A40 1.91100 -0.00035 0.00155 0.00130 0.00288 1.91387 A41 1.93023 0.00017 -0.00022 -0.00031 -0.00058 1.92966 A42 1.84194 0.00013 0.00083 0.00218 0.00301 1.84495 A43 1.86747 0.00034 -0.00029 0.00217 0.00170 1.86917 A44 1.86705 0.00039 -0.00036 0.00229 0.00176 1.86880 A45 1.86334 -0.00145 0.00151 -0.00575 -0.00441 1.85893 A46 1.89513 0.00035 0.00064 0.00194 0.00263 1.89776 A47 1.88960 0.00038 -0.00132 0.00085 -0.00045 1.88914 A48 1.89429 0.00036 0.00065 0.00220 0.00289 1.89718 A49 1.88985 0.00036 -0.00124 0.00048 -0.00074 1.88910 A50 2.02528 -0.00014 -0.00006 -0.00030 -0.00037 2.02492 D1 -0.00197 0.00002 0.00000 0.00046 0.00046 -0.00151 D2 -2.96526 0.00006 -0.00244 0.01351 0.01100 -2.95426 D3 2.96025 -0.00005 0.00249 -0.01362 -0.01106 2.94918 D4 -0.00305 -0.00001 0.00005 -0.00058 -0.00052 -0.00357 D5 0.02786 -0.00063 -0.00161 -0.02458 -0.02623 0.00163 D6 1.77570 0.00039 0.00257 -0.00619 -0.00366 1.77204 D7 -2.75822 -0.00023 0.00338 -0.01042 -0.00704 -2.76526 D8 -2.93037 -0.00047 -0.00367 -0.00914 -0.01285 -2.94322 D9 -1.18253 0.00055 0.00051 0.00924 0.00972 -1.17281 D10 0.56674 -0.00008 0.00132 0.00501 0.00633 0.57307 D11 2.92036 0.00054 0.00385 0.01144 0.01533 2.93569 D12 1.18021 -0.00056 -0.00085 -0.01025 -0.01107 1.16913 D13 -0.55979 0.00009 -0.00132 -0.00378 -0.00510 -0.56490 D14 -0.03895 0.00068 0.00182 0.02583 0.02769 -0.01125 D15 -1.77910 -0.00042 -0.00288 0.00415 0.00129 -1.77781 D16 2.76408 0.00023 -0.00335 0.01061 0.00727 2.77135 D17 1.30601 0.00054 0.00046 0.00708 0.00770 1.31371 D18 -1.02977 0.00066 -0.00041 0.00540 0.00507 -1.02470 D19 -3.03974 0.00031 -0.00058 0.00169 0.00124 -3.03850 D20 -0.82165 -0.00002 -0.00077 0.00274 0.00192 -0.81973 D21 3.12576 0.00010 -0.00164 0.00106 -0.00072 3.12504 D22 1.11579 -0.00025 -0.00182 -0.00265 -0.00455 1.11124 D23 -2.84735 0.00023 0.00204 0.00841 0.01051 -2.83683 D24 1.10006 0.00035 0.00117 0.00673 0.00788 1.10794 D25 -0.90991 0.00000 0.00100 0.00302 0.00405 -0.90586 D26 0.53265 -0.00006 0.00140 0.00365 0.00505 0.53771 D27 -1.58181 0.00031 -0.00039 0.00352 0.00311 -1.57870 D28 2.70170 0.00027 -0.00064 0.00171 0.00106 2.70275 D29 -2.92762 -0.00042 -0.00294 -0.00968 -0.01258 -2.94020 D30 1.24110 -0.00005 -0.00473 -0.00981 -0.01453 1.22658 D31 -0.75857 -0.00009 -0.00498 -0.01162 -0.01658 -0.77515 D32 -1.17727 -0.00100 -0.00150 -0.00381 -0.00524 -1.18251 D33 2.99145 -0.00063 -0.00328 -0.00395 -0.00719 2.98427 D34 0.99178 -0.00067 -0.00353 -0.00575 -0.00924 0.98254 D35 1.02607 -0.00060 0.00004 -0.00273 -0.00274 1.02333 D36 -1.30980 -0.00046 -0.00058 -0.00406 -0.00479 -1.31459 D37 3.03785 -0.00024 0.00000 0.00057 0.00047 3.03831 D38 -3.12847 -0.00012 0.00137 0.00103 0.00252 -3.12595 D39 0.81885 0.00002 0.00075 -0.00030 0.00047 0.81932 D40 -1.11669 0.00024 0.00134 0.00433 0.00573 -1.11097 D41 -1.10272 -0.00036 -0.00167 -0.00468 -0.00631 -1.10903 D42 2.84460 -0.00022 -0.00229 -0.00601 -0.00835 2.83625 D43 0.90906 0.00000 -0.00171 -0.00138 -0.00310 0.90596 D44 1.57192 -0.00034 0.00001 -0.00475 -0.00473 1.56719 D45 -2.71185 -0.00030 0.00034 -0.00288 -0.00253 -2.71438 D46 -0.54191 0.00000 -0.00153 -0.00509 -0.00664 -0.54855 D47 -1.23526 -0.00001 0.00411 0.00767 0.01177 -1.22349 D48 0.76416 0.00003 0.00443 0.00954 0.01396 0.77813 D49 2.93410 0.00033 0.00257 0.00733 0.00985 2.94396 D50 -2.99175 0.00069 0.00334 0.00483 0.00814 -2.98361 D51 -0.99233 0.00073 0.00367 0.00670 0.01033 -0.98200 D52 1.17761 0.00102 0.00180 0.00449 0.00622 1.18383 D53 0.00174 0.00003 0.00023 -0.00103 -0.00080 0.00095 D54 1.72823 -0.00010 -0.00832 -0.00499 -0.01340 1.71483 D55 -1.91896 -0.00018 -0.00037 -0.00605 -0.00643 -1.92539 D56 -1.70754 0.00012 0.00945 0.00499 0.01454 -1.69300 D57 0.01895 -0.00001 0.00090 0.00103 0.00193 0.02088 D58 2.65494 -0.00009 0.00885 -0.00003 0.00891 2.66385 D59 1.91779 0.00026 0.00093 0.00431 0.00524 1.92303 D60 -2.63891 0.00013 -0.00763 0.00034 -0.00736 -2.64627 D61 -0.00292 0.00005 0.00032 -0.00071 -0.00039 -0.00330 D62 1.95048 0.00008 0.00483 0.01750 0.02232 1.97280 D63 -2.80083 0.00013 -0.00269 0.00940 0.00682 -2.79402 D64 -0.03030 0.00002 0.00486 0.01178 0.01664 -0.01365 D65 -1.95841 0.00033 -0.00458 -0.01328 -0.01786 -1.97627 D66 0.03492 -0.00009 -0.00537 -0.01065 -0.01603 0.01889 D67 2.78853 -0.00017 0.00160 -0.00988 -0.00837 2.78016 D68 0.00517 0.00000 0.00008 0.00045 0.00053 0.00570 D69 2.10191 -0.00023 0.00115 -0.00068 0.00049 2.10240 D70 -2.15876 -0.00019 0.00293 0.00256 0.00551 -2.15325 D71 -2.09073 0.00023 -0.00067 0.00148 0.00080 -2.08993 D72 0.00601 -0.00001 0.00039 0.00036 0.00075 0.00676 D73 2.02853 0.00003 0.00217 0.00360 0.00577 2.03430 D74 2.17004 0.00019 -0.00251 -0.00181 -0.00433 2.16571 D75 -2.01641 -0.00005 -0.00144 -0.00293 -0.00438 -2.02078 D76 0.00611 -0.00001 0.00034 0.00031 0.00065 0.00676 D77 -0.05238 0.00016 0.00808 0.01775 0.02579 -0.02659 D78 1.98687 0.00000 0.00994 0.01827 0.02817 2.01504 D79 -2.08365 0.00031 0.00940 0.01975 0.02916 -2.05449 D80 0.05066 -0.00013 -0.00789 -0.01815 -0.02600 0.02465 D81 -1.98915 0.00004 -0.00974 -0.01850 -0.02821 -2.01736 D82 2.08176 -0.00026 -0.00926 -0.01990 -0.02918 2.05259 Item Value Threshold Converged? Maximum Force 0.003523 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.075135 0.001800 NO RMS Displacement 0.011910 0.001200 NO Predicted change in Energy=-1.895562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123480 -0.700091 -0.585649 2 1 0 -2.718115 -1.226948 -1.324899 3 6 0 -2.118452 0.727623 -0.588207 4 1 0 -2.708504 1.255544 -1.330545 5 6 0 -1.195264 1.371519 0.199332 6 1 0 -1.014447 2.443316 0.097693 7 6 0 -1.201261 -1.346543 0.201557 8 1 0 -1.033080 -2.421382 0.107974 9 6 0 0.532046 0.683436 -0.976653 10 1 0 0.186520 1.426769 -1.667167 11 6 0 0.519425 -0.694578 -0.967800 12 1 0 0.173043 -1.437381 -1.659336 13 6 0 -0.738534 -0.757052 1.508809 14 1 0 -1.420728 -1.125758 2.304378 15 1 0 0.264633 -1.150906 1.767565 16 6 0 -0.731044 0.782967 1.505686 17 1 0 -1.404195 1.161585 2.304298 18 1 0 0.277790 1.167858 1.756104 19 8 0 1.599499 -1.173110 -0.193147 20 8 0 1.616366 1.154471 -0.205881 21 6 0 2.301735 -0.011781 0.323639 22 1 0 2.214101 -0.004855 1.418033 23 1 0 3.323555 -0.021427 -0.077614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085200 0.000000 3 C 1.427725 2.173167 0.000000 4 H 2.172932 2.482517 1.085324 0.000000 5 C 2.401947 3.375557 1.373716 2.154964 0.000000 6 H 3.402634 4.289183 2.152415 2.514059 1.091684 7 C 1.374075 2.155277 2.401486 3.374905 2.718070 8 H 2.152423 2.513790 3.402783 4.289076 3.797467 9 C 3.019743 3.786078 2.679176 3.309639 2.200000 10 H 3.321041 3.949210 2.639291 2.919554 2.322972 11 C 2.670396 3.300394 3.020785 3.788679 2.927646 12 H 2.640154 2.918035 3.329491 3.957684 3.635496 13 C 2.511588 3.488473 2.916489 3.999157 2.540501 14 H 3.004548 3.855529 3.505551 4.532288 3.273903 15 H 3.382888 4.297197 3.841566 4.922279 3.309574 16 C 2.917537 4.000052 2.512439 3.489682 1.506138 17 H 3.512122 4.539002 3.010825 3.862918 2.125701 18 H 3.839159 4.919667 3.381061 4.295701 2.152883 19 O 3.773377 4.463805 4.194284 5.074537 3.799984 20 O 4.191667 5.070609 3.778523 4.469853 2.848959 21 C 4.569803 5.421550 4.573427 5.426319 3.762708 22 H 4.828322 5.774421 4.830376 5.777138 3.873423 23 H 5.512610 6.285760 5.516994 6.291759 4.736742 6 7 8 9 10 6 H 0.000000 7 C 3.795883 0.000000 8 H 4.864745 1.091934 0.000000 9 C 2.577409 2.917764 3.642243 0.000000 10 H 2.364407 3.620680 4.409854 1.071793 0.000000 11 C 3.651632 2.180186 2.559182 1.378100 2.258329 12 H 4.422340 2.315142 2.355075 2.256724 2.864192 13 C 3.508523 1.506826 2.195243 3.141162 3.963788 14 H 4.215781 2.125739 2.579361 4.225124 4.987164 15 H 4.164487 2.153950 2.460165 3.311654 4.295101 16 C 2.195340 2.540998 3.508943 2.786989 3.365026 17 H 2.581443 3.279239 4.218912 3.839570 4.286401 18 H 2.459064 3.305514 4.161413 2.786982 3.434261 19 O 4.471671 2.833747 2.929049 2.280373 3.305845 20 O 2.945243 3.789472 4.461479 1.411281 2.062513 21 C 4.132266 3.750663 4.119913 2.303451 3.241430 22 H 4.261497 3.865829 4.254414 3.006256 3.959682 23 H 4.992390 4.723116 4.977399 3.016228 3.803280 11 12 13 14 15 11 C 0.000000 12 H 1.072361 0.000000 13 C 2.778480 3.366149 0.000000 14 H 3.828479 4.283485 1.110974 0.000000 15 H 2.784847 3.440074 1.108341 1.768966 0.000000 16 C 3.140851 3.970476 1.540041 2.181010 2.190849 17 H 4.225195 4.995267 2.181072 2.287402 2.901841 18 H 3.308581 4.296914 2.190742 2.906242 2.318830 19 O 1.412671 2.062602 2.921670 3.919393 2.372078 20 O 2.280961 3.303545 3.484198 4.552448 3.322113 21 C 2.304486 3.239730 3.347132 4.361307 2.744506 22 H 3.006633 3.960839 3.048293 3.905638 2.288237 23 H 3.018064 3.799013 4.422493 5.422329 3.746653 16 17 18 19 20 16 C 0.000000 17 H 1.110975 0.000000 18 H 1.108421 1.769077 0.000000 19 O 3.484781 4.550847 3.320636 0.000000 20 O 2.928789 3.927447 2.375152 2.327677 0.000000 21 C 3.350613 4.362765 2.745880 1.452201 1.452676 22 H 3.049955 3.903603 2.288852 2.082896 2.082887 23 H 4.426473 5.424449 3.748813 2.076558 2.076941 21 22 23 21 C 0.000000 22 H 1.097919 0.000000 23 H 1.097822 1.862289 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013838 0.721499 -0.703638 2 1 0 2.578994 1.254684 -1.461246 3 6 0 2.020684 -0.706200 -0.708996 4 1 0 2.589989 -1.227787 -1.471733 5 6 0 1.129764 -1.359281 0.107610 6 1 0 0.954632 -2.432381 0.009839 7 6 0 1.113070 1.358728 0.115288 8 1 0 0.932860 2.432276 0.029614 9 6 0 -0.641596 -0.683683 -1.008567 10 1 0 -0.313135 -1.422830 -1.711786 11 6 0 -0.640226 0.694370 -0.997273 12 1 0 -0.323389 1.441313 -1.698451 13 6 0 0.699258 0.763001 1.436042 14 1 0 1.404556 1.136018 2.209137 15 1 0 -0.297961 1.147908 1.728994 16 6 0 0.704564 -0.777019 1.429967 17 1 0 1.407185 -1.151378 2.204851 18 1 0 -0.292076 -1.170860 1.713154 19 8 0 -1.697768 1.162375 -0.185969 20 8 0 -1.695560 -1.165238 -0.202975 21 6 0 -2.372586 -0.005766 0.351576 22 1 0 -2.248359 -0.013922 1.442414 23 1 0 -3.407294 -0.004022 -0.015287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8973730 1.0940193 1.0196573 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2836534151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002637 0.003149 -0.000513 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710720478332E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000700869 0.000945765 0.000737268 2 1 0.000083534 -0.000120640 0.000229428 3 6 0.000947739 -0.000687471 0.001037604 4 1 0.000094230 0.000136977 0.000241096 5 6 -0.014681967 0.006277251 0.008121001 6 1 -0.000388722 -0.000577347 -0.000014377 7 6 -0.015040418 -0.006330742 0.008971279 8 1 -0.000270235 0.000550656 -0.000084006 9 6 0.012707755 -0.001816671 -0.009031807 10 1 0.000294294 0.000250629 -0.000038301 11 6 0.013522291 0.001659511 -0.009539392 12 1 0.000335882 -0.000259782 -0.000074825 13 6 0.000023905 0.000154691 -0.000472974 14 1 0.000073119 0.000174778 -0.000203005 15 1 0.000155845 -0.000041126 0.000124858 16 6 0.000077329 -0.000148993 -0.000515928 17 1 0.000076333 -0.000175264 -0.000206307 18 1 0.000177675 0.000045090 0.000145981 19 8 0.000067941 -0.001192811 0.000047268 20 8 0.000127987 0.001139939 0.000085254 21 6 0.000478498 0.000006008 0.000551579 22 1 0.000090892 -0.000001168 -0.000216036 23 1 0.000345224 0.000010720 0.000104345 ------------------------------------------------------------------- Cartesian Forces: Max 0.015040418 RMS 0.004171445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017239819 RMS 0.001979960 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.62D-04 DEPred=-1.90D-04 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 2.4000D+00 3.5326D-01 Trust test= 8.55D-01 RLast= 1.18D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00330 0.00519 0.00859 0.01237 0.01618 Eigenvalues --- 0.01703 0.01760 0.02132 0.02168 0.02512 Eigenvalues --- 0.02846 0.03198 0.03375 0.04377 0.04651 Eigenvalues --- 0.04810 0.05184 0.06200 0.07020 0.07264 Eigenvalues --- 0.07607 0.07953 0.08006 0.08401 0.08410 Eigenvalues --- 0.09952 0.10178 0.10670 0.11430 0.11678 Eigenvalues --- 0.11771 0.12310 0.12835 0.15025 0.15592 Eigenvalues --- 0.15872 0.19973 0.21001 0.24517 0.25925 Eigenvalues --- 0.27492 0.28180 0.28589 0.32448 0.32643 Eigenvalues --- 0.32907 0.32944 0.33154 0.33220 0.33291 Eigenvalues --- 0.33506 0.33768 0.33816 0.35819 0.36189 Eigenvalues --- 0.36217 0.36446 0.39616 0.40012 0.45366 Eigenvalues --- 0.496341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.53067034D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82185 0.28589 -0.10774 Iteration 1 RMS(Cart)= 0.00424069 RMS(Int)= 0.00002577 Iteration 2 RMS(Cart)= 0.00001034 RMS(Int)= 0.00002455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002455 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05073 -0.00014 0.00024 -0.00115 -0.00091 2.04982 R2 2.69801 0.00057 0.00082 -0.00169 -0.00086 2.69715 R3 2.59663 -0.00045 -0.00107 -0.00013 -0.00119 2.59543 R4 2.05097 -0.00015 0.00018 -0.00106 -0.00088 2.05009 R5 2.59595 -0.00088 -0.00151 -0.00060 -0.00212 2.59383 R6 2.06298 -0.00063 0.00027 -0.00109 -0.00082 2.06216 R7 4.15740 0.01672 0.00000 0.00000 0.00000 4.15740 R8 2.84619 -0.00005 -0.00084 0.00151 0.00067 2.84686 R9 2.06346 -0.00058 0.00028 -0.00095 -0.00067 2.06279 R10 4.11995 0.01724 0.00000 0.00000 0.00000 4.11996 R11 2.84749 -0.00011 -0.00087 0.00151 0.00064 2.84813 R12 2.02540 0.00010 0.00056 -0.00017 0.00039 2.02579 R13 2.60423 0.00210 0.00383 0.00565 0.00949 2.61372 R14 2.66693 0.00058 0.00043 0.00057 0.00100 2.66794 R15 2.02647 0.00012 0.00057 -0.00019 0.00038 2.02685 R16 2.66956 0.00053 0.00043 0.00046 0.00089 2.67045 R17 2.09944 -0.00025 0.00018 -0.00106 -0.00087 2.09856 R18 2.09446 0.00018 -0.00039 0.00089 0.00050 2.09496 R19 2.91026 0.00054 -0.00060 0.00125 0.00066 2.91091 R20 2.09944 -0.00025 0.00021 -0.00113 -0.00092 2.09852 R21 2.09461 0.00021 -0.00044 0.00104 0.00061 2.09522 R22 2.74426 0.00130 0.00001 0.00169 0.00168 2.74595 R23 2.74516 0.00128 0.00002 0.00165 0.00166 2.74682 R24 2.07477 -0.00022 0.00021 -0.00099 -0.00078 2.07399 R25 2.07458 0.00028 -0.00047 0.00184 0.00137 2.07595 A1 2.07853 -0.00003 0.00028 -0.00017 0.00012 2.07865 A2 2.12895 -0.00053 0.00060 -0.00157 -0.00096 2.12798 A3 2.05909 0.00065 -0.00027 0.00178 0.00152 2.06061 A4 2.07799 -0.00004 0.00033 -0.00020 0.00013 2.07812 A5 2.06016 0.00072 -0.00027 0.00187 0.00161 2.06176 A6 2.12879 -0.00059 0.00051 -0.00166 -0.00114 2.12765 A7 2.11545 0.00050 0.00018 -0.00040 -0.00029 2.11516 A8 1.64546 0.00074 -0.00084 0.00568 0.00482 1.65028 A9 2.11907 -0.00101 0.00044 -0.00239 -0.00196 2.11712 A10 1.69840 -0.00065 -0.00090 0.00559 0.00469 1.70309 A11 1.99693 0.00046 -0.00047 0.00125 0.00078 1.99771 A12 1.67038 0.00002 0.00156 -0.00707 -0.00551 1.66487 A13 2.11457 0.00055 0.00030 -0.00032 -0.00008 2.11449 A14 1.65262 0.00066 -0.00089 0.00571 0.00481 1.65743 A15 2.11656 -0.00106 0.00042 -0.00257 -0.00216 2.11440 A16 1.69797 -0.00065 -0.00061 0.00350 0.00288 1.70085 A17 1.99560 0.00047 -0.00059 0.00163 0.00104 1.99664 A18 1.67696 0.00004 0.00140 -0.00600 -0.00462 1.67234 A19 1.44482 0.00054 -0.00212 0.00369 0.00164 1.44645 A20 1.87771 -0.00104 -0.00080 0.00119 0.00039 1.87811 A21 1.77922 0.00066 -0.00011 0.00254 0.00245 1.78167 A22 2.33878 0.00001 0.00097 0.00032 0.00119 2.33997 A23 1.94774 -0.00003 0.00083 -0.00266 -0.00189 1.94585 A24 1.91481 0.00003 -0.00019 -0.00095 -0.00118 1.91363 A25 1.88567 -0.00135 -0.00059 -0.00102 -0.00160 1.88407 A26 1.45434 0.00076 -0.00230 0.00550 0.00325 1.45760 A27 1.78033 0.00068 -0.00016 0.00291 0.00277 1.78311 A28 2.33429 -0.00001 0.00100 0.00006 0.00097 2.33526 A29 1.91266 0.00013 -0.00027 -0.00064 -0.00094 1.91172 A30 1.94544 -0.00009 0.00094 -0.00282 -0.00192 1.94352 A31 1.87848 -0.00014 0.00023 -0.00151 -0.00128 1.87720 A32 1.91928 -0.00010 -0.00059 0.00142 0.00083 1.92010 A33 1.97245 0.00048 -0.00012 0.00080 0.00068 1.97313 A34 1.84488 0.00009 0.00000 0.00042 0.00042 1.84530 A35 1.91379 -0.00064 0.00048 -0.00167 -0.00119 1.91261 A36 1.92988 0.00027 0.00005 0.00043 0.00046 1.93034 A37 1.97254 0.00052 -0.00001 0.00069 0.00068 1.97322 A38 1.87922 -0.00017 0.00029 -0.00155 -0.00126 1.87796 A39 1.91855 -0.00010 -0.00071 0.00162 0.00090 1.91946 A40 1.91387 -0.00066 0.00051 -0.00173 -0.00122 1.91266 A41 1.92966 0.00026 -0.00004 0.00055 0.00048 1.93014 A42 1.84495 0.00010 0.00001 0.00031 0.00032 1.84527 A43 1.86917 -0.00034 -0.00049 0.00100 0.00044 1.86961 A44 1.86880 -0.00030 -0.00055 0.00114 0.00053 1.86934 A45 1.85893 0.00049 0.00178 -0.00041 0.00129 1.86022 A46 1.89776 -0.00023 -0.00005 -0.00018 -0.00022 1.89754 A47 1.88914 0.00010 -0.00079 0.00133 0.00056 1.88970 A48 1.89718 -0.00024 -0.00009 -0.00010 -0.00018 1.89700 A49 1.88910 0.00009 -0.00069 0.00103 0.00036 1.88946 A50 2.02492 -0.00014 0.00002 -0.00159 -0.00157 2.02335 D1 -0.00151 0.00001 -0.00008 0.00004 -0.00004 -0.00155 D2 -2.95426 -0.00043 -0.00357 0.00019 -0.00337 -2.95763 D3 2.94918 0.00045 0.00362 0.00013 0.00374 2.95293 D4 -0.00357 0.00001 0.00013 0.00029 0.00042 -0.00315 D5 0.00163 0.00001 0.00361 -0.00405 -0.00045 0.00118 D6 1.77204 -0.00023 0.00235 0.00365 0.00601 1.77805 D7 -2.76526 0.00004 0.00349 -0.00035 0.00315 -2.76211 D8 -2.94322 -0.00051 -0.00013 -0.00432 -0.00448 -2.94770 D9 -1.17281 -0.00075 -0.00140 0.00338 0.00197 -1.17084 D10 0.57307 -0.00048 -0.00026 -0.00063 -0.00088 0.57219 D11 2.93569 0.00056 -0.00019 0.00524 0.00507 2.94076 D12 1.16913 0.00077 0.00141 -0.00490 -0.00349 1.16564 D13 -0.56490 0.00046 0.00004 0.00031 0.00035 -0.56454 D14 -0.01125 0.00004 -0.00373 0.00521 0.00149 -0.00976 D15 -1.77781 0.00025 -0.00213 -0.00493 -0.00707 -1.78488 D16 2.77135 -0.00006 -0.00351 0.00029 -0.00323 2.76812 D17 1.31371 0.00073 -0.00107 0.00699 0.00597 1.31968 D18 -1.02470 0.00068 -0.00118 0.00532 0.00414 -1.02056 D19 -3.03850 0.00075 -0.00061 0.00478 0.00420 -3.03430 D20 -0.81973 0.00018 -0.00085 0.00532 0.00448 -0.81526 D21 3.12504 0.00013 -0.00096 0.00366 0.00265 3.12769 D22 1.11124 0.00021 -0.00039 0.00312 0.00271 1.11395 D23 -2.83683 -0.00018 -0.00052 0.00442 0.00393 -2.83290 D24 1.10794 -0.00022 -0.00063 0.00276 0.00210 1.11004 D25 -0.90586 -0.00015 -0.00006 0.00222 0.00216 -0.90370 D26 0.53771 -0.00052 0.00003 -0.00103 -0.00101 0.53670 D27 -1.57870 0.00009 -0.00081 0.00178 0.00096 -1.57774 D28 2.70275 0.00012 -0.00061 0.00142 0.00080 2.70356 D29 -2.94020 -0.00058 0.00030 -0.00591 -0.00559 -2.94579 D30 1.22658 0.00003 -0.00054 -0.00309 -0.00362 1.22295 D31 -0.77515 0.00006 -0.00034 -0.00346 -0.00378 -0.77893 D32 -1.18251 -0.00121 -0.00005 -0.00284 -0.00288 -1.18538 D33 2.98427 -0.00060 -0.00089 -0.00003 -0.00091 2.98336 D34 0.98254 -0.00057 -0.00069 -0.00039 -0.00107 0.98147 D35 1.02333 -0.00072 0.00052 -0.00353 -0.00300 1.02032 D36 -1.31459 -0.00077 0.00047 -0.00531 -0.00489 -1.31948 D37 3.03831 -0.00078 -0.00008 -0.00330 -0.00340 3.03491 D38 -3.12595 -0.00014 0.00046 -0.00207 -0.00157 -3.12752 D39 0.81932 -0.00019 0.00041 -0.00386 -0.00345 0.81587 D40 -1.11097 -0.00020 -0.00014 -0.00185 -0.00197 -1.11294 D41 -1.10903 0.00023 0.00002 -0.00094 -0.00089 -1.10991 D42 2.83625 0.00019 -0.00002 -0.00272 -0.00277 2.83348 D43 0.90596 0.00017 -0.00057 -0.00071 -0.00129 0.90467 D44 1.56719 -0.00004 0.00085 -0.00199 -0.00113 1.56606 D45 -2.71438 -0.00006 0.00067 -0.00158 -0.00091 -2.71529 D46 -0.54855 0.00056 0.00017 0.00064 0.00081 -0.54774 D47 -1.22349 -0.00006 0.00062 0.00179 0.00241 -1.22108 D48 0.77813 -0.00008 0.00044 0.00220 0.00263 0.78076 D49 2.94396 0.00053 -0.00006 0.00443 0.00435 2.94831 D50 -2.98361 0.00055 0.00076 0.00046 0.00122 -2.98239 D51 -0.98200 0.00053 0.00058 0.00087 0.00144 -0.98056 D52 1.18383 0.00115 0.00008 0.00310 0.00316 1.18700 D53 0.00095 -0.00003 0.00029 -0.00097 -0.00068 0.00027 D54 1.71483 -0.00029 -0.00311 0.00606 0.00290 1.71773 D55 -1.92539 -0.00022 0.00090 -0.00354 -0.00265 -1.92804 D56 -1.69300 0.00023 0.00365 -0.00770 -0.00399 -1.69699 D57 0.02088 -0.00003 0.00025 -0.00066 -0.00041 0.02047 D58 2.66385 0.00004 0.00426 -0.01027 -0.00596 2.65788 D59 1.92303 0.00023 -0.00032 0.00212 0.00181 1.92484 D60 -2.64627 -0.00003 -0.00373 0.00916 0.00539 -2.64088 D61 -0.00330 0.00004 0.00028 -0.00045 -0.00017 -0.00347 D62 1.97280 -0.00069 -0.00079 0.00537 0.00455 1.97735 D63 -2.79402 0.00015 -0.00299 0.00987 0.00692 -2.78710 D64 -0.01365 0.00015 0.00024 0.00316 0.00338 -0.01027 D65 -1.97627 0.00092 0.00015 -0.00246 -0.00228 -1.97854 D66 0.01889 -0.00022 -0.00069 -0.00245 -0.00312 0.01578 D67 2.78016 -0.00016 0.00255 -0.00903 -0.00651 2.77364 D68 0.00570 0.00002 -0.00004 0.00039 0.00035 0.00606 D69 2.10240 -0.00031 0.00067 -0.00233 -0.00165 2.10074 D70 -2.15325 -0.00043 0.00095 -0.00266 -0.00170 -2.15495 D71 -2.08993 0.00033 -0.00059 0.00295 0.00236 -2.08757 D72 0.00676 0.00000 0.00013 0.00023 0.00035 0.00711 D73 2.03430 -0.00012 0.00041 -0.00010 0.00031 2.03461 D74 2.16571 0.00044 -0.00089 0.00318 0.00229 2.16799 D75 -2.02078 0.00011 -0.00017 0.00045 0.00028 -2.02050 D76 0.00676 -0.00001 0.00011 0.00012 0.00023 0.00699 D77 -0.02659 0.00030 0.00074 0.00428 0.00504 -0.02155 D78 2.01504 0.00016 0.00155 0.00386 0.00540 2.02044 D79 -2.05449 -0.00011 0.00102 0.00265 0.00368 -2.05082 D80 0.02465 -0.00027 -0.00058 -0.00455 -0.00514 0.01952 D81 -2.01736 -0.00014 -0.00141 -0.00407 -0.00548 -2.02284 D82 2.05259 0.00014 -0.00093 -0.00270 -0.00364 2.04894 Item Value Threshold Converged? Maximum Force 0.003303 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.015981 0.001800 NO RMS Displacement 0.004238 0.001200 NO Predicted change in Energy=-5.163974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126607 -0.699735 -0.584828 2 1 0 -2.725502 -1.226506 -1.319984 3 6 0 -2.121997 0.727524 -0.587158 4 1 0 -2.716597 1.255311 -1.325270 5 6 0 -1.198157 1.372973 0.196381 6 1 0 -1.022904 2.445398 0.096307 7 6 0 -1.203335 -1.347599 0.198872 8 1 0 -1.039398 -2.422836 0.106473 9 6 0 0.533699 0.685524 -0.973271 10 1 0 0.193104 1.430159 -1.665154 11 6 0 0.521598 -0.697522 -0.965268 12 1 0 0.180441 -1.440966 -1.659021 13 6 0 -0.737697 -0.756779 1.504880 14 1 0 -1.419601 -1.124057 2.300714 15 1 0 0.265684 -1.151025 1.763342 16 6 0 -0.730418 0.783590 1.501511 17 1 0 -1.403102 1.160803 2.300503 18 1 0 0.278628 1.169268 1.751284 19 8 0 1.601704 -1.175002 -0.189153 20 8 0 1.617647 1.155135 -0.200139 21 6 0 2.305351 -0.012529 0.325643 22 1 0 2.222239 -0.006519 1.419982 23 1 0 3.326828 -0.021336 -0.078476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084720 0.000000 3 C 1.427269 2.172438 0.000000 4 H 2.172222 2.481839 1.084859 0.000000 5 C 2.401755 3.374824 1.372596 2.152889 0.000000 6 H 3.402053 4.288076 2.150865 2.511132 1.091248 7 C 1.373443 2.153736 2.401649 3.374628 2.720578 8 H 2.151511 2.511759 3.402633 4.288549 3.800191 9 C 3.024410 3.794530 2.683947 3.318581 2.199999 10 H 3.329357 3.961726 2.648673 2.934698 2.324691 11 C 2.675393 3.308973 3.026932 3.798561 2.931541 12 H 2.650620 2.933504 3.339530 3.971665 3.641607 13 C 2.509822 3.485953 2.914801 3.996786 2.541660 14 H 3.001043 3.850367 3.501644 4.526737 3.272982 15 H 3.382400 4.296487 3.841200 4.921786 3.311912 16 C 2.915889 3.997709 2.510413 3.486850 1.506491 17 H 3.508590 4.533863 3.007179 3.857517 2.124700 18 H 3.838717 4.919067 3.380303 4.294643 2.154091 19 O 3.779251 4.472823 4.200472 5.083788 3.805264 20 O 4.196185 5.078308 3.783857 4.479021 2.851918 21 C 4.576403 5.430591 4.580644 5.436258 3.769734 22 H 4.838624 5.785839 4.841469 5.789709 3.885782 23 H 5.518747 6.294797 5.523517 6.301373 4.742903 6 7 8 9 10 6 H 0.000000 7 C 3.798671 0.000000 8 H 4.868272 1.091580 0.000000 9 C 2.581505 2.919725 3.647243 0.000000 10 H 2.368994 3.624993 4.416254 1.072002 0.000000 11 C 3.659286 2.180187 2.561649 1.383122 2.263797 12 H 4.430919 2.318474 2.359883 2.262079 2.871160 13 C 3.509894 1.507164 2.195976 3.136546 3.962096 14 H 4.213999 2.124731 2.577997 4.220064 4.985273 15 H 4.168180 2.155047 2.462917 3.306629 4.292128 16 C 2.195849 2.542142 3.510379 2.780675 3.361355 17 H 2.579383 3.278543 4.217644 3.833365 4.283324 18 H 2.461999 3.307691 4.164829 2.778897 3.427452 19 O 4.480776 2.837005 2.935967 2.284083 3.309018 20 O 2.953840 3.792206 4.467189 1.411812 2.061852 21 C 4.143825 3.756243 4.128555 2.305040 3.241329 22 H 4.277262 3.876102 4.266400 3.009610 3.962259 23 H 5.003548 4.728453 4.986515 3.016932 3.800606 11 12 13 14 15 11 C 0.000000 12 H 1.072562 0.000000 13 C 2.773258 3.364723 0.000000 14 H 3.823195 4.282530 1.110513 0.000000 15 H 2.777853 3.435681 1.108606 1.769091 0.000000 16 C 3.137870 3.970802 1.540390 2.180095 2.191691 17 H 4.221742 4.995463 2.180115 2.284920 2.901369 18 H 3.305086 4.295712 2.191641 2.906062 2.320360 19 O 1.413142 2.061853 2.918468 3.915394 2.365959 20 O 2.284531 3.306605 3.479964 4.546851 3.316841 21 C 2.305958 3.239532 3.347335 4.360238 2.742881 22 H 3.009831 3.963185 3.054721 3.909934 2.292574 23 H 3.018765 3.796475 4.423602 5.422649 3.746877 16 17 18 19 20 16 C 0.000000 17 H 1.110488 0.000000 18 H 1.108741 1.769161 0.000000 19 O 3.483276 4.547882 3.318347 0.000000 20 O 2.923536 3.921501 2.366690 2.330217 0.000000 21 C 3.351472 4.362272 2.745306 1.453093 1.453555 22 H 3.057630 3.909100 2.295618 2.083203 2.083209 23 H 4.427810 5.424872 3.749277 2.078280 2.078504 21 22 23 21 C 0.000000 22 H 1.097507 0.000000 23 H 1.098546 1.861642 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018198 0.723873 -0.697472 2 1 0 2.589087 1.258930 -1.448748 3 6 0 2.026454 -0.703349 -0.705519 4 1 0 2.602517 -1.222826 -1.463948 5 6 0 1.133374 -1.360250 0.103746 6 1 0 0.964815 -2.433849 0.004773 7 6 0 1.113969 1.360226 0.117249 8 1 0 0.937493 2.434257 0.034416 9 6 0 -0.640258 -0.684274 -1.008585 10 1 0 -0.314661 -1.423098 -1.713789 11 6 0 -0.640450 0.698784 -0.995281 12 1 0 -0.327836 1.447978 -1.696261 13 6 0 0.694641 0.760164 1.434683 14 1 0 1.397664 1.130647 2.210402 15 1 0 -0.303728 1.144184 1.725878 16 6 0 0.701222 -0.780182 1.425215 17 1 0 1.401877 -1.154252 2.201321 18 1 0 -0.296010 -1.176067 1.704698 19 8 0 -1.700122 1.163350 -0.183959 20 8 0 -1.695280 -1.166776 -0.204014 21 6 0 -2.376816 -0.007498 0.347716 22 1 0 -2.259581 -0.016928 1.438903 23 1 0 -3.410430 -0.006532 -0.024364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8994281 1.0930023 1.0169857 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1779410461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001010 0.000773 -0.000316 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715212976149E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267947 0.001115748 0.000186443 2 1 -0.000050887 -0.000216669 -0.000096312 3 6 0.000225240 -0.001149218 0.000169618 4 1 -0.000071762 0.000217456 -0.000109027 5 6 -0.013312666 0.006173525 0.009039814 6 1 -0.000120603 -0.000416498 -0.000068650 7 6 -0.013897690 -0.006028085 0.009477277 8 1 -0.000078341 0.000447002 -0.000112148 9 6 0.012952307 -0.006368659 -0.008623404 10 1 0.000127870 -0.000174166 0.000108421 11 6 0.013658873 0.006271300 -0.009140585 12 1 0.000146544 0.000154003 0.000088339 13 6 0.000123433 0.000201801 -0.000452004 14 1 -0.000003399 0.000053024 0.000049325 15 1 -0.000000640 0.000039374 0.000050010 16 6 0.000200331 -0.000211426 -0.000459352 17 1 -0.000007182 -0.000047239 0.000052892 18 1 0.000004268 -0.000042226 0.000058999 19 8 -0.000147329 0.000013152 -0.000165566 20 8 -0.000112440 -0.000045110 -0.000151291 21 6 0.000207484 0.000010452 0.000096806 22 1 -0.000018118 0.000000770 -0.000096975 23 1 -0.000093240 0.000001688 0.000097370 ------------------------------------------------------------------- Cartesian Forces: Max 0.013897690 RMS 0.004192177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016771554 RMS 0.001893444 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -4.49D-05 DEPred=-5.16D-05 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 2.4000D+00 1.0502D-01 Trust test= 8.70D-01 RLast= 3.50D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00330 0.00519 0.00870 0.01234 0.01618 Eigenvalues --- 0.01719 0.01757 0.02168 0.02207 0.02672 Eigenvalues --- 0.02847 0.03202 0.03373 0.04169 0.04505 Eigenvalues --- 0.04811 0.05169 0.06241 0.07002 0.07203 Eigenvalues --- 0.07594 0.07896 0.08003 0.08397 0.08422 Eigenvalues --- 0.10171 0.10203 0.10651 0.10950 0.11442 Eigenvalues --- 0.11692 0.12103 0.12862 0.15043 0.15541 Eigenvalues --- 0.15866 0.19970 0.21055 0.24768 0.25926 Eigenvalues --- 0.27680 0.28363 0.29158 0.32357 0.32706 Eigenvalues --- 0.32907 0.32944 0.33154 0.33282 0.33291 Eigenvalues --- 0.33413 0.33685 0.33815 0.35892 0.36157 Eigenvalues --- 0.36216 0.36452 0.39617 0.41029 0.45330 Eigenvalues --- 0.579541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.39801200D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07226 -0.02002 -0.12027 0.06802 Iteration 1 RMS(Cart)= 0.00171566 RMS(Int)= 0.00001659 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00001651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001651 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04982 0.00020 -0.00001 0.00064 0.00064 2.05046 R2 2.69715 -0.00001 -0.00094 -0.00001 -0.00096 2.69619 R3 2.59543 0.00022 0.00060 -0.00167 -0.00107 2.59436 R4 2.05009 0.00022 0.00002 0.00067 0.00069 2.05077 R5 2.59383 0.00029 0.00071 -0.00175 -0.00105 2.59278 R6 2.06216 -0.00042 -0.00046 -0.00101 -0.00147 2.06069 R7 4.15740 0.01630 0.00000 0.00000 0.00000 4.15740 R8 2.84686 0.00002 0.00027 -0.00078 -0.00051 2.84634 R9 2.06279 -0.00044 -0.00046 -0.00106 -0.00152 2.06127 R10 4.11996 0.01677 0.00000 0.00000 0.00000 4.11995 R11 2.84813 -0.00001 0.00028 -0.00086 -0.00058 2.84755 R12 2.02579 -0.00023 -0.00035 -0.00028 -0.00062 2.02517 R13 2.61372 -0.00225 -0.00074 -0.00188 -0.00262 2.61110 R14 2.66794 -0.00006 -0.00016 0.00040 0.00024 2.66818 R15 2.02685 -0.00021 -0.00033 -0.00021 -0.00054 2.02631 R16 2.67045 -0.00009 -0.00016 0.00034 0.00017 2.67063 R17 2.09856 0.00002 -0.00010 0.00017 0.00007 2.09863 R18 2.09496 0.00000 0.00027 -0.00020 0.00007 2.09503 R19 2.91091 0.00036 0.00048 -0.00075 -0.00027 2.91064 R20 2.09852 0.00003 -0.00011 0.00020 0.00009 2.09861 R21 2.09522 0.00000 0.00028 -0.00020 0.00009 2.09531 R22 2.74595 -0.00009 0.00028 0.00015 0.00043 2.74638 R23 2.74682 -0.00010 0.00026 0.00013 0.00039 2.74721 R24 2.07399 -0.00010 -0.00007 -0.00028 -0.00035 2.07364 R25 2.07595 -0.00012 0.00015 -0.00050 -0.00035 2.07560 A1 2.07865 0.00000 0.00021 0.00001 0.00021 2.07886 A2 2.12798 -0.00034 -0.00089 -0.00049 -0.00138 2.12661 A3 2.06061 0.00039 0.00047 0.00089 0.00136 2.06197 A4 2.07812 0.00000 0.00019 -0.00003 0.00016 2.07828 A5 2.06176 0.00038 0.00045 0.00089 0.00134 2.06310 A6 2.12765 -0.00033 -0.00084 -0.00049 -0.00134 2.12631 A7 2.11516 0.00024 -0.00018 0.00035 0.00021 2.11537 A8 1.65028 0.00037 -0.00006 -0.00024 -0.00030 1.64998 A9 2.11712 -0.00059 -0.00055 -0.00018 -0.00072 2.11639 A10 1.70309 -0.00047 0.00007 0.00091 0.00099 1.70408 A11 1.99771 0.00034 0.00086 0.00072 0.00157 1.99929 A12 1.66487 0.00008 -0.00057 -0.00330 -0.00386 1.66101 A13 2.11449 0.00022 -0.00022 0.00041 0.00024 2.11473 A14 1.65743 0.00033 -0.00011 -0.00031 -0.00042 1.65701 A15 2.11440 -0.00056 -0.00056 -0.00027 -0.00083 2.11357 A16 1.70085 -0.00044 -0.00001 0.00017 0.00017 1.70103 A17 1.99664 0.00035 0.00094 0.00084 0.00178 1.99842 A18 1.67234 0.00005 -0.00048 -0.00266 -0.00314 1.66921 A19 1.44645 0.00038 0.00235 -0.00263 -0.00032 1.44613 A20 1.87811 -0.00065 0.00034 0.00094 0.00127 1.87938 A21 1.78167 0.00021 0.00004 0.00008 0.00011 1.78177 A22 2.33997 -0.00011 -0.00092 0.00102 0.00015 2.34012 A23 1.94585 -0.00013 -0.00045 -0.00063 -0.00105 1.94480 A24 1.91363 0.00027 -0.00002 0.00033 0.00034 1.91397 A25 1.88407 -0.00084 0.00030 0.00016 0.00046 1.88453 A26 1.45760 0.00050 0.00228 -0.00210 0.00014 1.45773 A27 1.78311 0.00024 0.00002 -0.00021 -0.00020 1.78290 A28 2.33526 -0.00010 -0.00087 0.00118 0.00036 2.33562 A29 1.91172 0.00032 0.00003 0.00044 0.00049 1.91221 A30 1.94352 -0.00016 -0.00054 -0.00062 -0.00115 1.94237 A31 1.87720 -0.00005 -0.00019 0.00029 0.00011 1.87731 A32 1.92010 -0.00006 0.00056 0.00013 0.00069 1.92079 A33 1.97313 0.00031 0.00024 0.00074 0.00097 1.97410 A34 1.84530 0.00005 -0.00016 -0.00022 -0.00039 1.84491 A35 1.91261 -0.00040 -0.00056 -0.00066 -0.00123 1.91138 A36 1.93034 0.00013 0.00006 -0.00033 -0.00026 1.93008 A37 1.97322 0.00031 0.00018 0.00073 0.00090 1.97412 A38 1.87796 -0.00004 -0.00024 0.00027 0.00003 1.87799 A39 1.91946 -0.00007 0.00065 0.00020 0.00086 1.92032 A40 1.91266 -0.00042 -0.00058 -0.00065 -0.00124 1.91142 A41 1.93014 0.00016 0.00010 -0.00036 -0.00025 1.92989 A42 1.84527 0.00004 -0.00016 -0.00025 -0.00041 1.84486 A43 1.86961 -0.00011 0.00024 -0.00041 -0.00012 1.86949 A44 1.86934 -0.00009 0.00028 -0.00037 -0.00004 1.86929 A45 1.86022 -0.00040 -0.00077 0.00006 -0.00066 1.85956 A46 1.89754 0.00001 -0.00014 0.00002 -0.00013 1.89741 A47 1.88970 0.00018 0.00057 -0.00001 0.00055 1.89025 A48 1.89700 0.00000 -0.00013 -0.00001 -0.00015 1.89685 A49 1.88946 0.00019 0.00050 0.00003 0.00052 1.88999 A50 2.02335 -0.00002 -0.00011 -0.00008 -0.00018 2.02317 D1 -0.00155 0.00002 0.00002 0.00008 0.00010 -0.00145 D2 -2.95763 -0.00024 0.00135 -0.00207 -0.00072 -2.95835 D3 2.95293 0.00027 -0.00135 0.00240 0.00105 2.95398 D4 -0.00315 0.00001 -0.00002 0.00025 0.00023 -0.00292 D5 0.00118 0.00005 -0.00073 0.00275 0.00202 0.00320 D6 1.77805 -0.00021 -0.00083 0.00284 0.00201 1.78006 D7 -2.76211 -0.00005 -0.00155 -0.00056 -0.00212 -2.76423 D8 -2.94770 -0.00025 0.00053 0.00029 0.00085 -2.94686 D9 -1.17084 -0.00051 0.00044 0.00039 0.00084 -1.17000 D10 0.57219 -0.00035 -0.00028 -0.00302 -0.00330 0.56889 D11 2.94076 0.00028 -0.00044 -0.00013 -0.00059 2.94017 D12 1.16564 0.00056 -0.00047 -0.00113 -0.00162 1.16402 D13 -0.56454 0.00034 0.00031 0.00296 0.00326 -0.56128 D14 -0.00976 -0.00003 0.00079 -0.00240 -0.00161 -0.01137 D15 -1.78488 0.00025 0.00076 -0.00340 -0.00264 -1.78752 D16 2.76812 0.00003 0.00154 0.00069 0.00224 2.77036 D17 1.31968 0.00028 0.00064 0.00175 0.00235 1.32203 D18 -1.02056 0.00036 0.00074 0.00139 0.00213 -1.01843 D19 -3.03430 0.00021 0.00061 0.00062 0.00121 -3.03309 D20 -0.81526 0.00005 0.00075 0.00128 0.00202 -0.81324 D21 3.12769 0.00013 0.00084 0.00092 0.00179 3.12948 D22 1.11395 -0.00002 0.00072 0.00015 0.00087 1.11482 D23 -2.83290 -0.00024 -0.00002 0.00102 0.00098 -2.83192 D24 1.11004 -0.00016 0.00007 0.00067 0.00076 1.11080 D25 -0.90370 -0.00031 -0.00005 -0.00010 -0.00016 -0.90386 D26 0.53670 -0.00037 -0.00039 -0.00333 -0.00372 0.53298 D27 -1.57774 0.00000 0.00039 -0.00316 -0.00276 -1.58049 D28 2.70356 0.00001 0.00038 -0.00312 -0.00273 2.70083 D29 -2.94579 -0.00032 0.00016 -0.00049 -0.00034 -2.94613 D30 1.22295 0.00005 0.00095 -0.00032 0.00063 1.22358 D31 -0.77893 0.00005 0.00094 -0.00028 0.00065 -0.77828 D32 -1.18538 -0.00075 0.00014 -0.00094 -0.00081 -1.18619 D33 2.98336 -0.00038 0.00093 -0.00076 0.00016 2.98352 D34 0.98147 -0.00037 0.00091 -0.00072 0.00018 0.98165 D35 1.02032 -0.00034 -0.00038 -0.00064 -0.00102 1.01930 D36 -1.31948 -0.00028 -0.00036 -0.00120 -0.00153 -1.32100 D37 3.03491 -0.00019 -0.00022 -0.00018 -0.00038 3.03452 D38 -3.12752 -0.00012 -0.00056 -0.00025 -0.00083 -3.12835 D39 0.81587 -0.00006 -0.00054 -0.00081 -0.00134 0.81453 D40 -1.11294 0.00002 -0.00040 0.00021 -0.00020 -1.11314 D41 -1.10991 0.00017 0.00030 0.00013 0.00041 -1.10950 D42 2.83348 0.00023 0.00032 -0.00043 -0.00009 2.83338 D43 0.90467 0.00031 0.00046 0.00059 0.00105 0.90572 D44 1.56606 0.00002 -0.00033 0.00233 0.00199 1.56805 D45 -2.71529 0.00001 -0.00034 0.00229 0.00195 -2.71333 D46 -0.54774 0.00037 0.00035 0.00250 0.00285 -0.54489 D47 -1.22108 -0.00006 -0.00093 -0.00070 -0.00162 -1.22270 D48 0.78076 -0.00007 -0.00093 -0.00074 -0.00166 0.77910 D49 2.94831 0.00028 -0.00024 -0.00053 -0.00077 2.94754 D50 -2.98239 0.00034 -0.00088 0.00024 -0.00064 -2.98303 D51 -0.98056 0.00033 -0.00089 0.00020 -0.00068 -0.98123 D52 1.18700 0.00068 -0.00020 0.00040 0.00022 1.18721 D53 0.00027 -0.00001 -0.00019 -0.00039 -0.00058 -0.00031 D54 1.71773 -0.00017 0.00298 -0.00275 0.00026 1.71799 D55 -1.92804 -0.00002 -0.00037 -0.00044 -0.00081 -1.92886 D56 -1.69699 0.00014 -0.00347 0.00204 -0.00147 -1.69846 D57 0.02047 -0.00002 -0.00030 -0.00032 -0.00063 0.01984 D58 2.65788 0.00013 -0.00366 0.00199 -0.00170 2.65618 D59 1.92484 0.00005 0.00002 0.00032 0.00033 1.92518 D60 -2.64088 -0.00012 0.00319 -0.00204 0.00118 -2.63971 D61 -0.00347 0.00003 -0.00017 0.00027 0.00011 -0.00337 D62 1.97735 -0.00046 -0.00052 0.00209 0.00159 1.97894 D63 -2.78710 0.00002 0.00198 -0.00087 0.00108 -2.78602 D64 -0.01027 0.00006 -0.00091 0.00086 -0.00003 -0.01031 D65 -1.97854 0.00059 0.00082 -0.00155 -0.00075 -1.97930 D66 0.01578 -0.00012 0.00118 -0.00130 -0.00014 0.01564 D67 2.77364 -0.00002 -0.00157 0.00095 -0.00060 2.77305 D68 0.00606 0.00000 0.00002 0.00060 0.00062 0.00668 D69 2.10074 -0.00015 -0.00057 0.00097 0.00039 2.10113 D70 -2.15495 -0.00026 -0.00106 0.00007 -0.00099 -2.15593 D71 -2.08757 0.00014 0.00049 0.00020 0.00070 -2.08687 D72 0.00711 -0.00001 -0.00010 0.00057 0.00047 0.00758 D73 2.03461 -0.00011 -0.00058 -0.00032 -0.00091 2.03370 D74 2.16799 0.00025 0.00099 0.00106 0.00205 2.17004 D75 -2.02050 0.00010 0.00039 0.00143 0.00182 -2.01869 D76 0.00699 -0.00001 -0.00009 0.00054 0.00044 0.00743 D77 -0.02155 0.00016 -0.00166 0.00179 0.00013 -0.02142 D78 2.02044 -0.00004 -0.00228 0.00181 -0.00047 2.01997 D79 -2.05082 0.00006 -0.00213 0.00173 -0.00041 -2.05123 D80 0.01952 -0.00014 0.00156 -0.00163 -0.00006 0.01945 D81 -2.02284 0.00005 0.00219 -0.00167 0.00051 -2.02232 D82 2.04894 -0.00005 0.00208 -0.00159 0.00049 2.04944 Item Value Threshold Converged? Maximum Force 0.001077 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.006812 0.001800 NO RMS Displacement 0.001717 0.001200 NO Predicted change in Energy=-7.385309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126570 -0.699592 -0.584478 2 1 0 -2.726014 -1.226865 -1.319323 3 6 0 -2.122377 0.727162 -0.586742 4 1 0 -2.717936 1.255142 -1.324478 5 6 0 -1.199696 1.374207 0.195877 6 1 0 -1.025432 2.445905 0.094771 7 6 0 -1.204290 -1.348597 0.198452 8 1 0 -1.040526 -2.422933 0.104797 9 6 0 0.532824 0.684865 -0.971677 10 1 0 0.193661 1.429644 -1.663597 11 6 0 0.520917 -0.696798 -0.964316 12 1 0 0.181021 -1.440062 -1.658437 13 6 0 -0.736123 -0.756450 1.502601 14 1 0 -1.416750 -1.122309 2.300229 15 1 0 0.267535 -1.150491 1.760455 16 6 0 -0.728715 0.783773 1.499053 17 1 0 -1.399695 1.159851 2.300076 18 1 0 0.280779 1.169153 1.747679 19 8 0 1.600734 -1.175167 -0.188178 20 8 0 1.616533 1.154754 -0.198147 21 6 0 2.304642 -0.012973 0.327537 22 1 0 2.220781 -0.007421 1.421636 23 1 0 3.326302 -0.021521 -0.075619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085056 0.000000 3 C 1.426761 2.172389 0.000000 4 H 2.172164 2.482026 1.085223 0.000000 5 C 2.401810 3.375064 1.372043 2.151909 0.000000 6 H 3.401181 4.287293 2.149843 2.509333 1.090471 7 C 1.372875 2.152697 2.401705 3.374892 2.722809 8 H 2.150465 2.509894 3.401724 4.287747 3.801566 9 C 3.023081 3.794153 2.683292 3.319205 2.200000 10 H 3.328905 3.962330 2.648986 2.936468 2.324254 11 C 2.674597 3.309012 3.026091 3.798678 2.931829 12 H 2.650784 2.934502 3.339316 3.972355 3.642111 13 C 2.508481 3.484855 2.913444 3.995806 2.542071 14 H 3.000678 3.850488 3.500436 4.525910 3.272308 15 H 3.381384 4.295603 3.840129 4.921069 3.312819 16 C 2.914699 3.996888 2.509190 3.485902 1.506221 17 H 3.508066 4.533827 3.007192 3.858009 2.124524 18 H 3.837511 4.918151 3.379354 4.293930 2.154517 19 O 3.778362 4.472461 4.199912 5.084141 3.806470 20 O 4.195077 5.078077 3.783291 4.479545 2.852115 21 C 4.575899 5.430763 4.580634 5.437238 3.771205 22 H 4.837671 5.785385 4.841097 5.790176 3.887292 23 H 5.518381 6.295251 5.523575 6.302566 4.744094 6 7 8 9 10 6 H 0.000000 7 C 3.800130 0.000000 8 H 4.868872 1.090775 0.000000 9 C 2.582003 2.919201 3.645907 0.000000 10 H 2.368719 3.624929 4.415063 1.071671 0.000000 11 C 3.659159 2.180186 2.561376 1.381734 2.262266 12 H 4.430576 2.318510 2.359493 2.260690 2.869738 13 C 3.510095 1.506858 2.196288 3.132039 3.958321 14 H 4.212995 2.124573 2.579358 4.215695 4.981746 15 H 4.168973 2.155312 2.464008 3.302038 4.287969 16 C 2.196072 2.542584 3.510575 2.775927 3.357123 17 H 2.580190 3.278310 4.217179 3.829440 4.280453 18 H 2.463411 3.308262 4.165092 2.773619 3.422316 19 O 4.482073 2.836850 2.935814 2.283424 3.307833 20 O 2.955141 3.792243 4.466720 1.411939 2.060988 21 C 4.146041 3.756748 4.128882 2.305271 3.240679 22 H 4.279870 3.876345 4.266719 3.009387 3.961444 23 H 5.005479 4.728902 4.986835 3.017519 3.800131 11 12 13 14 15 11 C 0.000000 12 H 1.072276 0.000000 13 C 2.769365 3.361642 0.000000 14 H 3.820061 4.280757 1.110548 0.000000 15 H 2.773881 3.432224 1.108641 1.768888 0.000000 16 C 3.133984 3.967720 1.540245 2.179088 2.191397 17 H 4.218075 4.992799 2.179107 2.282224 2.899746 18 H 3.300660 4.291804 2.191370 2.904774 2.319717 19 O 1.413234 2.060926 2.914610 3.911543 2.361186 20 O 2.283777 3.305483 3.475664 4.541774 3.312111 21 C 2.306117 3.238896 3.343618 4.355559 2.738066 22 H 3.009576 3.962315 3.051374 3.904681 2.288357 23 H 3.019266 3.796100 4.419751 5.417835 3.741898 16 17 18 19 20 16 C 0.000000 17 H 1.110535 0.000000 18 H 1.108788 1.768961 0.000000 19 O 3.480018 4.543819 3.314462 0.000000 20 O 2.918614 3.916476 2.360231 2.329997 0.000000 21 C 3.347911 4.357584 2.740483 1.453322 1.453763 22 H 3.054752 3.904104 2.292213 2.083169 2.083138 23 H 4.423941 5.419836 3.743973 2.078740 2.078929 21 22 23 21 C 0.000000 22 H 1.097322 0.000000 23 H 1.098361 1.861222 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018641 0.725035 -0.693718 2 1 0 2.590977 1.261608 -1.443297 3 6 0 2.027718 -0.701666 -0.703316 4 1 0 2.605947 -1.220308 -1.461188 5 6 0 1.134845 -1.361310 0.103001 6 1 0 0.967672 -2.434102 0.001519 7 6 0 1.114066 1.361368 0.119676 8 1 0 0.937551 2.434551 0.036552 9 6 0 -0.638050 -0.682685 -1.008894 10 1 0 -0.312700 -1.420775 -1.714479 11 6 0 -0.638843 0.698976 -0.994665 12 1 0 -0.326734 1.448860 -1.694691 13 6 0 0.690507 0.758355 1.434056 14 1 0 1.391142 1.126710 2.212993 15 1 0 -0.308663 1.141565 1.723701 16 6 0 0.697393 -0.781832 1.422676 17 1 0 1.395421 -1.155480 2.201414 18 1 0 -0.300602 -1.178009 1.699195 19 8 0 -1.699486 1.163221 -0.184267 20 8 0 -1.693799 -1.166668 -0.205946 21 6 0 -2.376827 -0.008144 0.346069 22 1 0 -2.260366 -0.018315 1.437146 23 1 0 -3.410078 -0.007306 -0.026476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9011063 1.0940285 1.0173029 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2614094412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000553 0.000608 -0.000128 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716064582889E-02 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289674 0.000561519 -0.000210404 2 1 -0.000034225 -0.000095229 -0.000085220 3 6 -0.000304869 -0.000588246 -0.000240533 4 1 -0.000047225 0.000094489 -0.000083283 5 6 -0.013048407 0.005786783 0.009247545 6 1 -0.000050574 -0.000051202 -0.000004524 7 6 -0.013636025 -0.005652944 0.009649630 8 1 -0.000022819 0.000064601 -0.000024150 9 6 0.013347784 -0.005246912 -0.008863748 10 1 -0.000031300 0.000006948 -0.000008506 11 6 0.013966664 0.005130670 -0.009322311 12 1 -0.000012556 -0.000000569 -0.000020013 13 6 0.000080277 0.000036220 -0.000043631 14 1 -0.000022589 -0.000036756 0.000057010 15 1 -0.000015753 -0.000009221 0.000026218 16 6 0.000112618 -0.000049180 -0.000052240 17 1 -0.000019422 0.000038790 0.000062020 18 1 -0.000018476 0.000012039 0.000024250 19 8 0.000058548 0.000064347 -0.000057128 20 8 0.000084615 -0.000072255 -0.000050253 21 6 -0.000010635 0.000008546 -0.000023507 22 1 -0.000010977 -0.000002063 -0.000000824 23 1 -0.000074977 -0.000000375 0.000023600 ------------------------------------------------------------------- Cartesian Forces: Max 0.013966664 RMS 0.004159666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017130245 RMS 0.001930406 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -8.52D-06 DEPred=-7.39D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 2.4000D+00 4.5626D-02 Trust test= 1.15D+00 RLast= 1.52D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00330 0.00516 0.00917 0.01248 0.01618 Eigenvalues --- 0.01684 0.01756 0.02173 0.02233 0.02607 Eigenvalues --- 0.02832 0.03168 0.03367 0.03758 0.04431 Eigenvalues --- 0.04810 0.05186 0.06172 0.06966 0.07117 Eigenvalues --- 0.07589 0.07664 0.08005 0.08394 0.08434 Eigenvalues --- 0.10001 0.10179 0.10286 0.10799 0.11438 Eigenvalues --- 0.11690 0.12068 0.12906 0.15046 0.15269 Eigenvalues --- 0.15856 0.19968 0.21046 0.24883 0.25928 Eigenvalues --- 0.27847 0.28419 0.31151 0.32304 0.32865 Eigenvalues --- 0.32907 0.32945 0.33154 0.33291 0.33298 Eigenvalues --- 0.33618 0.33750 0.34507 0.36031 0.36217 Eigenvalues --- 0.36451 0.37467 0.39616 0.43688 0.45858 Eigenvalues --- 0.560151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.98830570D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86858 0.19409 -0.04185 -0.06036 0.03954 Iteration 1 RMS(Cart)= 0.00068335 RMS(Int)= 0.00000976 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000976 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05046 0.00012 -0.00007 0.00043 0.00036 2.05082 R2 2.69619 0.00045 -0.00050 -0.00040 -0.00091 2.69528 R3 2.59436 0.00081 0.00046 0.00103 0.00149 2.59585 R4 2.05077 0.00013 -0.00007 0.00045 0.00038 2.05115 R5 2.59278 0.00087 0.00049 0.00113 0.00162 2.59441 R6 2.06069 -0.00006 -0.00013 -0.00031 -0.00044 2.06025 R7 4.15740 0.01667 0.00000 0.00000 0.00000 4.15740 R8 2.84634 0.00033 0.00019 -0.00014 0.00005 2.84640 R9 2.06127 -0.00006 -0.00012 -0.00034 -0.00046 2.06080 R10 4.11995 0.01713 0.00000 0.00000 0.00000 4.11995 R11 2.84755 0.00031 0.00020 -0.00017 0.00003 2.84758 R12 2.02517 0.00002 -0.00011 0.00014 0.00002 2.02519 R13 2.61110 -0.00110 0.00027 0.00035 0.00061 2.61171 R14 2.66818 0.00001 -0.00009 0.00009 0.00000 2.66817 R15 2.02631 0.00002 -0.00012 0.00014 0.00003 2.02633 R16 2.67063 -0.00001 -0.00009 0.00003 -0.00007 2.67056 R17 2.09863 0.00007 -0.00007 0.00022 0.00014 2.09877 R18 2.09503 0.00000 0.00015 -0.00019 -0.00004 2.09499 R19 2.91064 0.00069 0.00033 -0.00019 0.00014 2.91078 R20 2.09861 0.00007 -0.00008 0.00023 0.00015 2.09876 R21 2.09531 -0.00001 0.00016 -0.00020 -0.00004 2.09527 R22 2.74638 -0.00010 0.00017 -0.00022 -0.00005 2.74633 R23 2.74721 -0.00011 0.00016 -0.00024 -0.00008 2.74714 R24 2.07364 0.00000 0.00001 -0.00007 -0.00006 2.07358 R25 2.07560 -0.00008 0.00012 -0.00038 -0.00026 2.07534 A1 2.07886 -0.00004 0.00015 0.00032 0.00047 2.07934 A2 2.12661 -0.00019 -0.00043 -0.00030 -0.00073 2.12587 A3 2.06197 0.00029 0.00016 0.00010 0.00025 2.06222 A4 2.07828 -0.00004 0.00015 0.00030 0.00045 2.07873 A5 2.06310 0.00029 0.00014 0.00013 0.00027 2.06338 A6 2.12631 -0.00019 -0.00041 -0.00029 -0.00069 2.12561 A7 2.11537 0.00023 -0.00014 -0.00008 -0.00019 2.11518 A8 1.64998 0.00032 -0.00004 0.00007 0.00002 1.65001 A9 2.11639 -0.00054 -0.00028 -0.00004 -0.00032 2.11607 A10 1.70408 -0.00056 -0.00013 0.00076 0.00064 1.70472 A11 1.99929 0.00027 0.00039 0.00020 0.00058 1.99987 A12 1.66101 0.00033 0.00019 -0.00107 -0.00088 1.66013 A13 2.11473 0.00022 -0.00016 -0.00006 -0.00019 2.11454 A14 1.65701 0.00028 -0.00007 0.00008 0.00001 1.65702 A15 2.11357 -0.00051 -0.00029 -0.00005 -0.00033 2.11324 A16 1.70103 -0.00051 -0.00007 0.00016 0.00010 1.70113 A17 1.99842 0.00027 0.00041 0.00023 0.00064 1.99906 A18 1.66921 0.00029 0.00015 -0.00061 -0.00045 1.66875 A19 1.44613 0.00039 0.00158 -0.00086 0.00070 1.44683 A20 1.87938 -0.00077 0.00001 0.00042 0.00042 1.87980 A21 1.78177 0.00037 0.00003 0.00061 0.00063 1.78240 A22 2.34012 0.00000 -0.00059 -0.00001 -0.00057 2.33954 A23 1.94480 -0.00008 -0.00013 0.00004 -0.00008 1.94472 A24 1.91397 0.00013 -0.00009 -0.00005 -0.00013 1.91384 A25 1.88453 -0.00092 0.00009 -0.00022 -0.00013 1.88439 A26 1.45773 0.00048 0.00147 -0.00034 0.00111 1.45884 A27 1.78290 0.00040 0.00005 0.00042 0.00046 1.78336 A28 2.33562 0.00001 -0.00058 0.00006 -0.00049 2.33513 A29 1.91221 0.00016 -0.00008 -0.00002 -0.00009 1.91212 A30 1.94237 -0.00010 -0.00017 0.00008 -0.00009 1.94228 A31 1.87731 -0.00009 -0.00014 0.00016 0.00002 1.87733 A32 1.92079 -0.00010 0.00027 -0.00018 0.00010 1.92089 A33 1.97410 0.00031 0.00004 0.00028 0.00031 1.97442 A34 1.84491 0.00003 -0.00007 -0.00021 -0.00028 1.84464 A35 1.91138 -0.00033 -0.00022 0.00007 -0.00015 1.91123 A36 1.93008 0.00015 0.00008 -0.00014 -0.00005 1.93003 A37 1.97412 0.00031 0.00002 0.00028 0.00029 1.97442 A38 1.87799 -0.00008 -0.00016 0.00019 0.00003 1.87802 A39 1.92032 -0.00012 0.00031 -0.00020 0.00011 1.92043 A40 1.91142 -0.00036 -0.00023 0.00008 -0.00016 1.91126 A41 1.92989 0.00017 0.00010 -0.00013 -0.00002 1.92987 A42 1.84486 0.00003 -0.00006 -0.00024 -0.00030 1.84456 A43 1.86949 -0.00009 0.00015 -0.00015 0.00003 1.86952 A44 1.86929 -0.00008 0.00016 -0.00016 0.00004 1.86933 A45 1.85956 -0.00012 -0.00029 0.00035 0.00010 1.85966 A46 1.89741 -0.00005 -0.00010 0.00015 0.00005 1.89746 A47 1.89025 0.00010 0.00027 -0.00038 -0.00011 1.89014 A48 1.89685 -0.00005 -0.00009 0.00016 0.00007 1.89692 A49 1.88999 0.00011 0.00024 -0.00033 -0.00010 1.88989 A50 2.02317 0.00001 -0.00007 0.00007 0.00000 2.02317 D1 -0.00145 0.00002 -0.00001 0.00021 0.00021 -0.00125 D2 -2.95835 -0.00029 0.00070 -0.00059 0.00011 -2.95824 D3 2.95398 0.00032 -0.00074 0.00085 0.00011 2.95409 D4 -0.00292 0.00001 -0.00003 0.00004 0.00001 -0.00291 D5 0.00320 0.00002 -0.00045 0.00048 0.00003 0.00324 D6 1.78006 -0.00036 -0.00059 0.00070 0.00012 1.78018 D7 -2.76423 0.00006 -0.00049 0.00002 -0.00047 -2.76471 D8 -2.94686 -0.00030 0.00023 -0.00025 -0.00001 -2.94686 D9 -1.17000 -0.00068 0.00009 -0.00002 0.00008 -1.16992 D10 0.56889 -0.00026 0.00019 -0.00071 -0.00051 0.56838 D11 2.94017 0.00033 -0.00022 0.00052 0.00029 2.94046 D12 1.16402 0.00075 -0.00003 -0.00041 -0.00045 1.16357 D13 -0.56128 0.00026 -0.00019 0.00082 0.00063 -0.56065 D14 -0.01137 0.00000 0.00044 -0.00038 0.00006 -0.01131 D15 -1.78752 0.00042 0.00063 -0.00131 -0.00068 -1.78820 D16 2.77036 -0.00008 0.00047 -0.00007 0.00040 2.77076 D17 1.32203 0.00023 0.00011 0.00035 0.00044 1.32247 D18 -1.01843 0.00021 0.00019 0.00058 0.00076 -1.01767 D19 -3.03309 0.00020 0.00027 0.00020 0.00045 -3.03264 D20 -0.81324 0.00003 0.00024 0.00027 0.00052 -0.81272 D21 3.12948 0.00001 0.00031 0.00051 0.00084 3.13032 D22 1.11482 0.00000 0.00040 0.00012 0.00053 1.11535 D23 -2.83192 -0.00022 -0.00016 0.00016 -0.00002 -2.83193 D24 1.11080 -0.00024 -0.00009 0.00039 0.00031 1.11111 D25 -0.90386 -0.00025 0.00000 0.00000 0.00000 -0.90386 D26 0.53298 -0.00025 0.00019 -0.00093 -0.00074 0.53224 D27 -1.58049 0.00005 0.00058 -0.00134 -0.00075 -1.58124 D28 2.70083 0.00011 0.00059 -0.00105 -0.00047 2.70036 D29 -2.94613 -0.00032 0.00014 -0.00070 -0.00056 -2.94669 D30 1.22358 -0.00002 0.00053 -0.00110 -0.00057 1.22302 D31 -0.77828 0.00004 0.00054 -0.00082 -0.00028 -0.77856 D32 -1.18619 -0.00075 0.00018 -0.00033 -0.00016 -1.18636 D33 2.98352 -0.00044 0.00057 -0.00073 -0.00017 2.98335 D34 0.98165 -0.00038 0.00057 -0.00045 0.00011 0.98177 D35 1.01930 -0.00019 -0.00012 0.00022 0.00010 1.01940 D36 -1.32100 -0.00021 -0.00006 0.00030 0.00026 -1.32074 D37 3.03452 -0.00018 -0.00015 0.00030 0.00016 3.03468 D38 -3.12835 0.00000 -0.00027 0.00021 -0.00008 -3.12844 D39 0.81453 -0.00003 -0.00021 0.00029 0.00008 0.81461 D40 -1.11314 0.00000 -0.00030 0.00029 -0.00002 -1.11315 D41 -1.10950 0.00024 0.00016 0.00035 0.00051 -1.10899 D42 2.83338 0.00021 0.00022 0.00044 0.00067 2.83405 D43 0.90572 0.00024 0.00013 0.00044 0.00057 0.90629 D44 1.56805 -0.00002 -0.00043 0.00081 0.00037 1.56843 D45 -2.71333 -0.00008 -0.00045 0.00056 0.00011 -2.71322 D46 -0.54489 0.00026 -0.00009 0.00044 0.00035 -0.54454 D47 -1.22270 0.00001 -0.00039 0.00044 0.00005 -1.22265 D48 0.77910 -0.00005 -0.00040 0.00019 -0.00021 0.77889 D49 2.94754 0.00029 -0.00004 0.00007 0.00003 2.94757 D50 -2.98303 0.00039 -0.00048 0.00051 0.00003 -2.98300 D51 -0.98123 0.00033 -0.00049 0.00026 -0.00023 -0.98147 D52 1.18721 0.00067 -0.00014 0.00014 0.00001 1.18722 D53 -0.00031 0.00000 -0.00004 -0.00040 -0.00044 -0.00075 D54 1.71799 -0.00023 0.00189 -0.00109 0.00082 1.71881 D55 -1.92886 -0.00008 -0.00010 -0.00076 -0.00086 -1.92972 D56 -1.69846 0.00021 -0.00205 0.00043 -0.00164 -1.70010 D57 0.01984 -0.00002 -0.00012 -0.00026 -0.00038 0.01946 D58 2.65618 0.00014 -0.00211 0.00007 -0.00206 2.65412 D59 1.92518 0.00010 -0.00005 0.00049 0.00044 1.92562 D60 -2.63971 -0.00013 0.00188 -0.00020 0.00170 -2.63801 D61 -0.00337 0.00003 -0.00011 0.00013 0.00002 -0.00335 D62 1.97894 -0.00055 -0.00063 0.00005 -0.00057 1.97838 D63 -2.78602 0.00000 0.00109 -0.00064 0.00042 -2.78560 D64 -0.01031 0.00009 -0.00062 -0.00070 -0.00130 -0.01161 D65 -1.97930 0.00066 0.00070 0.00055 0.00124 -1.97806 D66 0.01564 -0.00013 0.00079 0.00049 0.00127 0.01691 D67 2.77305 0.00000 -0.00089 0.00074 -0.00013 2.77291 D68 0.00668 -0.00001 -0.00007 0.00030 0.00023 0.00691 D69 2.10113 -0.00015 -0.00042 0.00078 0.00035 2.10148 D70 -2.15593 -0.00022 -0.00057 0.00046 -0.00012 -2.15605 D71 -2.08687 0.00014 0.00024 -0.00014 0.00010 -2.08677 D72 0.00758 0.00000 -0.00012 0.00034 0.00022 0.00781 D73 2.03370 -0.00007 -0.00027 0.00002 -0.00025 2.03345 D74 2.17004 0.00021 0.00039 0.00016 0.00056 2.17060 D75 -2.01869 0.00007 0.00004 0.00064 0.00068 -2.01801 D76 0.00743 0.00000 -0.00011 0.00032 0.00020 0.00764 D77 -0.02142 0.00018 -0.00112 -0.00090 -0.00203 -0.02345 D78 2.01997 0.00003 -0.00142 -0.00045 -0.00187 2.01810 D79 -2.05123 0.00007 -0.00139 -0.00052 -0.00191 -2.05314 D80 0.01945 -0.00017 0.00106 0.00098 0.00204 0.02149 D81 -2.02232 -0.00002 0.00136 0.00054 0.00190 -2.02042 D82 2.04944 -0.00006 0.00135 0.00056 0.00191 2.05135 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.003591 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-1.686444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.127102 -0.699442 -0.584532 2 1 0 -2.726486 -1.227375 -1.319233 3 6 0 -2.123126 0.726833 -0.586847 4 1 0 -2.718946 1.255225 -1.324373 5 6 0 -1.199934 1.374778 0.195931 6 1 0 -1.026445 2.446346 0.094616 7 6 0 -1.204170 -1.348959 0.198585 8 1 0 -1.040658 -2.423060 0.104637 9 6 0 0.532690 0.685037 -0.971234 10 1 0 0.194287 1.429578 -1.663800 11 6 0 0.520863 -0.696953 -0.964326 12 1 0 0.181605 -1.439647 -1.659390 13 6 0 -0.735530 -0.756285 1.502340 14 1 0 -1.415797 -1.121979 2.300457 15 1 0 0.268163 -1.150229 1.760128 16 6 0 -0.728152 0.784010 1.498699 17 1 0 -1.398612 1.159986 2.300319 18 1 0 0.281396 1.169399 1.747001 19 8 0 1.601182 -1.175395 -0.188996 20 8 0 1.616901 1.154559 -0.198188 21 6 0 2.304235 -0.013317 0.328068 22 1 0 2.218957 -0.008137 1.422027 23 1 0 3.326286 -0.021696 -0.073719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085246 0.000000 3 C 1.426282 2.172409 0.000000 4 H 2.172180 2.482616 1.085424 0.000000 5 C 2.402322 3.375986 1.372901 2.152444 0.000000 6 H 3.401274 4.287812 2.150308 2.509354 1.090239 7 C 1.373663 2.153138 2.402144 3.375755 2.723741 8 H 2.150854 2.509798 3.401722 4.288181 3.802272 9 C 3.023378 3.794819 2.683814 3.320084 2.200000 10 H 3.329623 3.963463 2.650298 2.938118 2.324963 11 C 2.675064 3.309468 3.026604 3.799604 2.932474 12 H 2.652046 2.935602 3.340025 3.973382 3.643055 13 C 2.508933 3.485270 2.913720 3.996301 2.542402 14 H 3.001275 3.851126 3.500706 4.526443 3.272525 15 H 3.382001 4.296084 3.840562 4.921704 3.313258 16 C 2.915054 3.997468 2.509725 3.486408 1.506250 17 H 3.508638 4.534744 3.008034 3.858853 2.124631 18 H 3.837900 4.918706 3.380005 4.294504 2.154609 19 O 3.779297 4.473126 4.200860 5.085322 3.807598 20 O 4.195729 5.078914 3.784416 4.480848 2.852786 21 C 4.576063 5.430993 4.581093 5.438024 3.771401 22 H 4.836570 5.784329 4.840397 5.789792 3.886461 23 H 5.519032 6.296112 5.524463 6.303927 4.744420 6 7 8 9 10 6 H 0.000000 7 C 3.800886 0.000000 8 H 4.869436 1.090530 0.000000 9 C 2.582469 2.919298 3.645983 0.000000 10 H 2.369817 3.625524 4.415345 1.071683 0.000000 11 C 3.660034 2.180186 2.561342 1.382059 2.262311 12 H 4.431350 2.319627 2.360682 2.260775 2.869256 13 C 3.510436 1.506872 2.196546 3.131191 3.958156 14 H 4.213106 2.124657 2.579761 4.214957 4.981781 15 H 4.169567 2.155382 2.464499 3.301290 4.287673 16 C 2.196312 2.542921 3.510892 2.774903 3.356941 17 H 2.580378 3.278704 4.217508 3.828650 4.280683 18 H 2.464025 3.308568 4.165446 2.772464 3.421819 19 O 4.483510 2.837313 2.936360 2.283589 3.307610 20 O 2.956641 3.792555 4.466955 1.411936 2.060942 21 C 4.147031 3.756276 4.128570 2.305267 3.240580 22 H 4.280087 3.874585 4.265262 3.008602 3.960889 23 H 5.006579 4.728722 4.986839 3.018143 3.800523 11 12 13 14 15 11 C 0.000000 12 H 1.072289 0.000000 13 C 2.768841 3.362240 0.000000 14 H 3.819699 4.281704 1.110624 0.000000 15 H 2.773439 3.432835 1.108623 1.768749 0.000000 16 C 3.133653 3.968102 1.540317 2.179097 2.191409 17 H 4.217880 4.993443 2.179116 2.282030 2.899490 18 H 3.300289 4.291920 2.191405 2.904683 2.319703 19 O 1.413200 2.060847 2.914874 3.911827 2.361495 20 O 2.283937 3.305313 3.475206 4.541267 3.311518 21 C 2.306091 3.238822 3.342317 4.354088 2.736595 22 H 3.008766 3.961711 3.048797 3.901758 2.285669 23 H 3.019860 3.796572 4.418363 5.416150 3.740147 16 17 18 19 20 16 C 0.000000 17 H 1.110617 0.000000 18 H 1.108768 1.768806 0.000000 19 O 3.480428 4.544167 3.314812 0.000000 20 O 2.918220 3.916106 2.359567 2.330025 0.000000 21 C 3.346861 4.356316 2.739355 1.453294 1.453722 22 H 3.052676 3.901630 2.290489 2.083154 2.083131 23 H 4.422684 5.418218 3.742337 2.078531 2.078718 21 22 23 21 C 0.000000 22 H 1.097291 0.000000 23 H 1.098222 1.861080 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019195 0.725860 -0.692689 2 1 0 2.591520 1.263846 -1.441538 3 6 0 2.028772 -0.700349 -0.703559 4 1 0 2.607538 -1.218637 -1.461551 5 6 0 1.135363 -1.361768 0.102173 6 1 0 0.969195 -2.434366 -0.000492 7 6 0 1.113667 1.361820 0.121265 8 1 0 0.937199 2.434807 0.038718 9 6 0 -0.637528 -0.682154 -1.009125 10 1 0 -0.312661 -1.419342 -1.715893 11 6 0 -0.638699 0.699823 -0.994164 12 1 0 -0.327253 1.449797 -1.694410 13 6 0 0.689470 0.757070 1.434657 14 1 0 1.389521 1.124729 2.214555 15 1 0 -0.309875 1.139734 1.724349 16 6 0 0.696697 -0.783177 1.421867 17 1 0 1.394131 -1.157256 2.201047 18 1 0 -0.301340 -1.179798 1.697513 19 8 0 -1.700135 1.163233 -0.184389 20 8 0 -1.693870 -1.166671 -0.207283 21 6 0 -2.376460 -0.008604 0.346125 22 1 0 -2.258820 -0.019295 1.437039 23 1 0 -3.409980 -0.007835 -0.025260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9009635 1.0939158 1.0171131 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2460680497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000418 0.000128 -0.000091 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716183766792E-02 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138863 0.000092832 0.000102982 2 1 0.000006101 -0.000033167 -0.000003851 3 6 0.000160852 -0.000073796 0.000123327 4 1 0.000005282 0.000033236 0.000003155 5 6 -0.013326336 0.005128540 0.008755253 6 1 -0.000035749 -0.000000465 -0.000005775 7 6 -0.013848723 -0.005050698 0.009177920 8 1 -0.000015600 -0.000000985 -0.000011149 9 6 0.013243009 -0.005339419 -0.008847630 10 1 -0.000056906 0.000010188 0.000017821 11 6 0.013818952 0.005242944 -0.009266897 12 1 -0.000042134 0.000000936 0.000007381 13 6 -0.000013509 0.000011419 -0.000025281 14 1 -0.000015064 -0.000024087 0.000031034 15 1 -0.000009330 -0.000016918 0.000012340 16 6 -0.000003948 -0.000020423 -0.000036178 17 1 -0.000011110 0.000024331 0.000033583 18 1 -0.000008696 0.000020138 0.000009746 19 8 0.000010503 0.000063365 -0.000035735 20 8 0.000024878 -0.000071210 -0.000039426 21 6 -0.000002408 0.000005467 -0.000030083 22 1 -0.000010922 -0.000001484 0.000025386 23 1 -0.000008009 -0.000000745 0.000002077 ------------------------------------------------------------------- Cartesian Forces: Max 0.013848723 RMS 0.004115523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016920472 RMS 0.001906305 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.19D-06 DEPred=-1.69D-06 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 7.95D-03 DXNew= 2.4000D+00 2.3861D-02 Trust test= 7.07D-01 RLast= 7.95D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00330 0.00513 0.00900 0.01245 0.01616 Eigenvalues --- 0.01695 0.01756 0.02172 0.02305 0.02743 Eigenvalues --- 0.02823 0.03086 0.03364 0.03627 0.04403 Eigenvalues --- 0.04809 0.05186 0.06122 0.06771 0.07038 Eigenvalues --- 0.07524 0.07613 0.08007 0.08433 0.08444 Eigenvalues --- 0.10154 0.10251 0.10491 0.11110 0.11438 Eigenvalues --- 0.11693 0.12105 0.12913 0.14823 0.15068 Eigenvalues --- 0.15852 0.19961 0.21451 0.25924 0.25998 Eigenvalues --- 0.28320 0.28969 0.30702 0.32387 0.32907 Eigenvalues --- 0.32944 0.33153 0.33291 0.33297 0.33544 Eigenvalues --- 0.33637 0.33872 0.34283 0.35848 0.36216 Eigenvalues --- 0.36448 0.38261 0.39614 0.44098 0.53793 Eigenvalues --- 0.570051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.83246911D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83588 0.19961 -0.04927 0.00540 0.00838 Iteration 1 RMS(Cart)= 0.00031351 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05082 0.00002 0.00001 0.00009 0.00010 2.05091 R2 2.69528 0.00052 0.00008 -0.00036 -0.00029 2.69500 R3 2.59585 0.00011 -0.00026 -0.00004 -0.00031 2.59554 R4 2.05115 0.00001 0.00000 0.00009 0.00009 2.05124 R5 2.59441 0.00009 -0.00029 -0.00010 -0.00038 2.59402 R6 2.06025 -0.00001 0.00000 -0.00007 -0.00007 2.06019 R7 4.15740 0.01647 0.00000 0.00000 0.00000 4.15740 R8 2.84640 0.00023 -0.00008 0.00009 0.00001 2.84641 R9 2.06080 0.00000 0.00000 -0.00005 -0.00006 2.06075 R10 4.11995 0.01692 0.00000 0.00000 0.00000 4.11995 R11 2.84758 0.00021 -0.00008 0.00009 0.00001 2.84758 R12 2.02519 0.00001 -0.00003 0.00007 0.00004 2.02522 R13 2.61171 -0.00128 -0.00019 0.00000 -0.00019 2.61152 R14 2.66817 0.00000 0.00000 -0.00004 -0.00004 2.66814 R15 2.02633 0.00001 -0.00003 0.00005 0.00002 2.02636 R16 2.67056 -0.00001 0.00001 -0.00007 -0.00006 2.67050 R17 2.09877 0.00004 0.00000 0.00013 0.00013 2.09891 R18 2.09499 0.00000 0.00000 0.00001 0.00001 2.09500 R19 2.91078 0.00058 -0.00003 0.00007 0.00004 2.91081 R20 2.09876 0.00004 0.00000 0.00013 0.00013 2.09889 R21 2.09527 0.00000 0.00000 0.00001 0.00001 2.09528 R22 2.74633 -0.00009 0.00002 -0.00008 -0.00005 2.74627 R23 2.74714 -0.00009 0.00002 -0.00008 -0.00006 2.74708 R24 2.07358 0.00003 0.00003 0.00003 0.00006 2.07364 R25 2.07534 -0.00001 -0.00002 -0.00003 -0.00006 2.07528 A1 2.07934 -0.00007 -0.00002 0.00018 0.00016 2.07950 A2 2.12587 -0.00019 0.00002 -0.00026 -0.00024 2.12564 A3 2.06222 0.00031 0.00001 0.00003 0.00004 2.06227 A4 2.07873 -0.00007 -0.00002 0.00018 0.00017 2.07890 A5 2.06338 0.00033 0.00000 0.00006 0.00006 2.06344 A6 2.12561 -0.00021 0.00002 -0.00027 -0.00025 2.12536 A7 2.11518 0.00023 0.00004 -0.00026 -0.00022 2.11496 A8 1.65001 0.00028 -0.00021 0.00005 -0.00016 1.64985 A9 2.11607 -0.00052 0.00004 0.00001 0.00005 2.11612 A10 1.70472 -0.00059 -0.00025 0.00051 0.00026 1.70498 A11 1.99987 0.00024 0.00002 0.00009 0.00011 1.99998 A12 1.66013 0.00043 0.00020 -0.00010 0.00010 1.66023 A13 2.11454 0.00023 0.00004 -0.00021 -0.00017 2.11436 A14 1.65702 0.00023 -0.00022 0.00002 -0.00021 1.65681 A15 2.11324 -0.00050 0.00003 -0.00001 0.00002 2.11326 A16 1.70113 -0.00053 -0.00013 0.00015 0.00002 1.70115 A17 1.99906 0.00023 0.00001 0.00010 0.00011 1.99918 A18 1.66875 0.00039 0.00013 0.00018 0.00031 1.66906 A19 1.44683 0.00039 -0.00003 -0.00053 -0.00056 1.44628 A20 1.87980 -0.00080 -0.00006 0.00015 0.00010 1.87990 A21 1.78240 0.00038 -0.00016 0.00056 0.00039 1.78279 A22 2.33954 -0.00001 0.00003 -0.00007 -0.00004 2.33950 A23 1.94472 -0.00009 0.00003 0.00010 0.00013 1.94485 A24 1.91384 0.00015 0.00004 -0.00006 -0.00001 1.91383 A25 1.88439 -0.00093 0.00007 -0.00022 -0.00015 1.88425 A26 1.45884 0.00047 -0.00014 -0.00016 -0.00030 1.45854 A27 1.78336 0.00040 -0.00016 0.00041 0.00025 1.78361 A28 2.33513 0.00000 0.00004 -0.00006 -0.00003 2.33511 A29 1.91212 0.00018 0.00003 -0.00002 0.00002 1.91214 A30 1.94228 -0.00011 0.00003 0.00012 0.00014 1.94243 A31 1.87733 -0.00008 0.00003 -0.00002 0.00000 1.87733 A32 1.92089 -0.00009 0.00002 0.00005 0.00007 1.92096 A33 1.97442 0.00025 -0.00001 -0.00008 -0.00009 1.97433 A34 1.84464 0.00003 0.00000 -0.00018 -0.00018 1.84446 A35 1.91123 -0.00031 -0.00003 0.00007 0.00004 1.91127 A36 1.93003 0.00017 0.00000 0.00014 0.00014 1.93017 A37 1.97442 0.00026 -0.00001 -0.00007 -0.00007 1.97434 A38 1.87802 -0.00006 0.00002 0.00000 0.00002 1.87805 A39 1.92043 -0.00011 0.00002 0.00002 0.00004 1.92047 A40 1.91126 -0.00034 -0.00003 0.00007 0.00004 1.91130 A41 1.92987 0.00019 -0.00001 0.00016 0.00016 1.93003 A42 1.84456 0.00003 0.00001 -0.00020 -0.00020 1.84436 A43 1.86952 -0.00008 -0.00003 0.00005 0.00003 1.86955 A44 1.86933 -0.00007 -0.00003 0.00006 0.00004 1.86936 A45 1.85966 -0.00018 -0.00002 -0.00006 -0.00008 1.85958 A46 1.89746 -0.00005 -0.00003 0.00002 -0.00001 1.89745 A47 1.89014 0.00012 0.00003 -0.00003 0.00000 1.89014 A48 1.89692 -0.00005 -0.00004 0.00005 0.00001 1.89693 A49 1.88989 0.00013 0.00004 -0.00002 0.00001 1.88990 A50 2.02317 0.00000 0.00002 0.00004 0.00006 2.02323 D1 -0.00125 0.00002 -0.00003 0.00013 0.00010 -0.00115 D2 -2.95824 -0.00030 -0.00009 0.00033 0.00024 -2.95800 D3 2.95409 0.00033 0.00006 -0.00016 -0.00010 2.95399 D4 -0.00291 0.00001 0.00000 0.00004 0.00004 -0.00286 D5 0.00324 0.00003 0.00029 -0.00054 -0.00025 0.00299 D6 1.78018 -0.00040 0.00000 -0.00039 -0.00039 1.77979 D7 -2.76471 0.00011 0.00002 -0.00017 -0.00015 -2.76486 D8 -2.94686 -0.00030 0.00020 -0.00029 -0.00009 -2.94695 D9 -1.16992 -0.00073 -0.00009 -0.00014 -0.00023 -1.17016 D10 0.56838 -0.00022 -0.00007 0.00008 0.00001 0.56838 D11 2.94046 0.00033 -0.00027 0.00045 0.00018 2.94064 D12 1.16357 0.00080 0.00016 -0.00014 0.00002 1.16359 D13 -0.56065 0.00021 0.00005 -0.00006 -0.00001 -0.56067 D14 -0.01131 -0.00002 -0.00032 0.00060 0.00028 -0.01103 D15 -1.78820 0.00046 0.00010 0.00001 0.00012 -1.78808 D16 2.77076 -0.00013 0.00000 0.00009 0.00009 2.77084 D17 1.32247 0.00022 -0.00014 0.00010 -0.00004 1.32243 D18 -1.01767 0.00021 -0.00015 0.00032 0.00017 -1.01750 D19 -3.03264 0.00018 -0.00010 0.00007 -0.00003 -3.03267 D20 -0.81272 0.00003 -0.00009 0.00027 0.00018 -0.81255 D21 3.13032 0.00002 -0.00010 0.00049 0.00039 3.13071 D22 1.11535 -0.00001 -0.00006 0.00024 0.00019 1.11554 D23 -2.83193 -0.00020 -0.00010 0.00011 0.00000 -2.83193 D24 1.11111 -0.00022 -0.00012 0.00033 0.00021 1.11132 D25 -0.90386 -0.00024 -0.00007 0.00008 0.00001 -0.90385 D26 0.53224 -0.00023 -0.00004 -0.00007 -0.00011 0.53213 D27 -1.58124 0.00007 -0.00001 -0.00011 -0.00013 -1.58137 D28 2.70036 0.00013 -0.00004 0.00011 0.00007 2.70043 D29 -2.94669 -0.00033 0.00026 -0.00061 -0.00035 -2.94704 D30 1.22302 -0.00003 0.00029 -0.00066 -0.00037 1.22264 D31 -0.77856 0.00003 0.00026 -0.00043 -0.00017 -0.77874 D32 -1.18636 -0.00074 0.00008 -0.00007 0.00001 -1.18635 D33 2.98335 -0.00043 0.00011 -0.00012 -0.00001 2.98334 D34 0.98177 -0.00038 0.00008 0.00011 0.00019 0.98196 D35 1.01940 -0.00020 0.00001 0.00022 0.00023 1.01963 D36 -1.32074 -0.00021 0.00001 0.00037 0.00039 -1.32036 D37 3.03468 -0.00018 0.00000 0.00030 0.00031 3.03498 D38 -3.12844 -0.00001 -0.00002 0.00003 0.00001 -3.12842 D39 0.81461 -0.00003 -0.00002 0.00019 0.00017 0.81478 D40 -1.11315 0.00001 -0.00002 0.00011 0.00009 -1.11307 D41 -1.10899 0.00021 0.00000 0.00020 0.00019 -1.10880 D42 2.83405 0.00020 0.00000 0.00035 0.00035 2.83440 D43 0.90629 0.00023 -0.00001 0.00028 0.00027 0.90655 D44 1.56843 -0.00004 0.00006 -0.00011 -0.00005 1.56838 D45 -2.71322 -0.00009 0.00008 -0.00031 -0.00022 -2.71345 D46 -0.54454 0.00025 0.00009 -0.00014 -0.00005 -0.54459 D47 -1.22265 0.00002 -0.00020 0.00029 0.00010 -1.22255 D48 0.77889 -0.00003 -0.00018 0.00010 -0.00008 0.77881 D49 2.94757 0.00031 -0.00017 0.00027 0.00010 2.94767 D50 -2.98300 0.00037 -0.00011 0.00002 -0.00010 -2.98310 D51 -0.98147 0.00032 -0.00009 -0.00018 -0.00027 -0.98173 D52 1.18722 0.00066 -0.00009 -0.00001 -0.00010 1.18712 D53 -0.00075 0.00000 0.00007 -0.00029 -0.00022 -0.00098 D54 1.71881 -0.00026 -0.00005 -0.00078 -0.00083 1.71798 D55 -1.92972 -0.00008 0.00020 -0.00065 -0.00045 -1.93017 D56 -1.70010 0.00024 0.00015 0.00036 0.00051 -1.69959 D57 0.01946 -0.00001 0.00003 -0.00013 -0.00010 0.01936 D58 2.65412 0.00016 0.00029 -0.00001 0.00028 2.65440 D59 1.92562 0.00011 -0.00013 0.00040 0.00027 1.92590 D60 -2.63801 -0.00015 -0.00025 -0.00008 -0.00033 -2.63833 D61 -0.00335 0.00002 0.00001 0.00004 0.00005 -0.00330 D62 1.97838 -0.00056 -0.00010 0.00000 -0.00010 1.97828 D63 -2.78560 -0.00001 -0.00018 -0.00035 -0.00053 -2.78613 D64 -0.01161 0.00010 0.00003 -0.00043 -0.00040 -0.01201 D65 -1.97806 0.00065 -0.00005 0.00041 0.00036 -1.97770 D66 0.01691 -0.00014 -0.00004 0.00036 0.00032 0.01724 D67 2.77291 0.00000 0.00016 0.00041 0.00057 2.77348 D68 0.00691 -0.00001 -0.00003 0.00014 0.00011 0.00702 D69 2.10148 -0.00015 -0.00003 0.00015 0.00012 2.10161 D70 -2.15605 -0.00021 -0.00004 0.00004 0.00000 -2.15605 D71 -2.08677 0.00014 -0.00003 0.00017 0.00014 -2.08663 D72 0.00781 0.00000 -0.00003 0.00018 0.00015 0.00795 D73 2.03345 -0.00005 -0.00004 0.00007 0.00002 2.03348 D74 2.17060 0.00019 -0.00001 0.00026 0.00025 2.17085 D75 -2.01801 0.00005 -0.00001 0.00027 0.00026 -2.01775 D76 0.00764 0.00000 -0.00003 0.00016 0.00013 0.00777 D77 -0.02345 0.00020 0.00005 -0.00061 -0.00055 -0.02400 D78 2.01810 0.00003 -0.00002 -0.00057 -0.00059 2.01752 D79 -2.05314 0.00008 0.00000 -0.00053 -0.00053 -2.05367 D80 0.02149 -0.00019 -0.00005 0.00063 0.00058 0.02207 D81 -2.02042 -0.00001 0.00002 0.00061 0.00063 -2.01979 D82 2.05135 -0.00007 0.00000 0.00055 0.00055 2.05190 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001374 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-2.914225D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4263 -DE/DX = 0.0005 ! ! R3 R(1,7) 1.3737 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0854 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3729 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,9) 2.2 -DE/DX = 0.0165 ! ! R8 R(5,16) 1.5062 -DE/DX = 0.0002 ! ! R9 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(7,11) 2.1802 -DE/DX = 0.0169 ! ! R11 R(7,13) 1.5069 -DE/DX = 0.0002 ! ! R12 R(9,10) 1.0717 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3821 -DE/DX = -0.0013 ! ! R14 R(9,20) 1.4119 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0723 -DE/DX = 0.0 ! ! R16 R(11,19) 1.4132 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1106 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1086 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5403 -DE/DX = 0.0006 ! ! R20 R(16,17) 1.1106 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1088 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4533 -DE/DX = -0.0001 ! ! R23 R(20,21) 1.4537 -DE/DX = -0.0001 ! ! R24 R(21,22) 1.0973 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.1372 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 121.8036 -DE/DX = -0.0002 ! ! A3 A(3,1,7) 118.1568 -DE/DX = 0.0003 ! ! A4 A(1,3,4) 119.1027 -DE/DX = -0.0001 ! ! A5 A(1,3,5) 118.2227 -DE/DX = 0.0003 ! ! A6 A(4,3,5) 121.7886 -DE/DX = -0.0002 ! ! A7 A(3,5,6) 121.1908 -DE/DX = 0.0002 ! ! A8 A(3,5,9) 94.5385 -DE/DX = 0.0003 ! ! A9 A(3,5,16) 121.2419 -DE/DX = -0.0005 ! ! A10 A(6,5,9) 97.6733 -DE/DX = -0.0006 ! ! A11 A(6,5,16) 114.584 -DE/DX = 0.0002 ! ! A12 A(9,5,16) 95.1187 -DE/DX = 0.0004 ! ! A13 A(1,7,8) 121.154 -DE/DX = 0.0002 ! ! A14 A(1,7,11) 94.9402 -DE/DX = 0.0002 ! ! A15 A(1,7,13) 121.0798 -DE/DX = -0.0005 ! ! A16 A(8,7,11) 97.4676 -DE/DX = -0.0005 ! ! A17 A(8,7,13) 114.5378 -DE/DX = 0.0002 ! ! A18 A(11,7,13) 95.6126 -DE/DX = 0.0004 ! ! A19 A(5,9,10) 82.8973 -DE/DX = 0.0004 ! ! A20 A(5,9,11) 107.7047 -DE/DX = -0.0008 ! ! A21 A(5,9,20) 102.1242 -DE/DX = 0.0004 ! ! A22 A(10,9,11) 134.0458 -DE/DX = 0.0 ! ! A23 A(10,9,20) 111.4242 -DE/DX = -0.0001 ! ! A24 A(11,9,20) 109.655 -DE/DX = 0.0002 ! ! A25 A(7,11,9) 107.9678 -DE/DX = -0.0009 ! ! A26 A(7,11,12) 83.5856 -DE/DX = 0.0005 ! ! A27 A(7,11,19) 102.1791 -DE/DX = 0.0004 ! ! A28 A(9,11,12) 133.7932 -DE/DX = 0.0 ! ! A29 A(9,11,19) 109.5565 -DE/DX = 0.0002 ! ! A30 A(12,11,19) 111.2846 -DE/DX = -0.0001 ! ! A31 A(7,13,14) 107.5632 -DE/DX = -0.0001 ! ! A32 A(7,13,15) 110.0591 -DE/DX = -0.0001 ! ! A33 A(7,13,16) 113.1259 -DE/DX = 0.0003 ! ! A34 A(14,13,15) 105.6899 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.5054 -DE/DX = -0.0003 ! ! A36 A(15,13,16) 110.5824 -DE/DX = 0.0002 ! ! A37 A(5,16,13) 113.1257 -DE/DX = 0.0003 ! ! A38 A(5,16,17) 107.6027 -DE/DX = -0.0001 ! ! A39 A(5,16,18) 110.0325 -DE/DX = -0.0001 ! ! A40 A(13,16,17) 109.5073 -DE/DX = -0.0003 ! ! A41 A(13,16,18) 110.5735 -DE/DX = 0.0002 ! ! A42 A(17,16,18) 105.6854 -DE/DX = 0.0 ! ! A43 A(11,19,21) 107.1155 -DE/DX = -0.0001 ! ! A44 A(9,20,21) 107.1045 -DE/DX = -0.0001 ! ! A45 A(19,21,20) 106.5506 -DE/DX = -0.0002 ! ! A46 A(19,21,22) 108.7165 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.2972 -DE/DX = 0.0001 ! ! A48 A(20,21,22) 108.6853 -DE/DX = -0.0001 ! ! A49 A(20,21,23) 108.2827 -DE/DX = 0.0001 ! ! A50 A(22,21,23) 115.9192 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0714 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.4947 -DE/DX = -0.0003 ! ! D3 D(7,1,3,4) 169.2568 -DE/DX = 0.0003 ! ! D4 D(7,1,3,5) -0.1665 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 0.1854 -DE/DX = 0.0 ! ! D6 D(2,1,7,11) 101.9967 -DE/DX = -0.0004 ! ! D7 D(2,1,7,13) -158.4061 -DE/DX = 0.0001 ! ! D8 D(3,1,7,8) -168.8429 -DE/DX = -0.0003 ! ! D9 D(3,1,7,11) -67.0316 -DE/DX = -0.0007 ! ! D10 D(3,1,7,13) 32.5656 -DE/DX = -0.0002 ! ! D11 D(1,3,5,6) 168.476 -DE/DX = 0.0003 ! ! D12 D(1,3,5,9) 66.6679 -DE/DX = 0.0008 ! ! D13 D(1,3,5,16) -32.1231 -DE/DX = 0.0002 ! ! D14 D(4,3,5,6) -0.6483 -DE/DX = 0.0 ! ! D15 D(4,3,5,9) -102.4563 -DE/DX = 0.0005 ! ! D16 D(4,3,5,16) 158.7526 -DE/DX = -0.0001 ! ! D17 D(3,5,9,10) 75.7721 -DE/DX = 0.0002 ! ! D18 D(3,5,9,11) -58.3082 -DE/DX = 0.0002 ! ! D19 D(3,5,9,20) -173.7575 -DE/DX = 0.0002 ! ! D20 D(6,5,9,10) -46.5656 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 179.3541 -DE/DX = 0.0 ! ! D22 D(6,5,9,20) 63.9048 -DE/DX = 0.0 ! ! D23 D(16,5,9,10) -162.2578 -DE/DX = -0.0002 ! ! D24 D(16,5,9,11) 63.662 -DE/DX = -0.0002 ! ! D25 D(16,5,9,20) -51.7873 -DE/DX = -0.0002 ! ! D26 D(3,5,16,13) 30.4949 -DE/DX = -0.0002 ! ! D27 D(3,5,16,17) -90.5986 -DE/DX = 0.0001 ! ! D28 D(3,5,16,18) 154.7193 -DE/DX = 0.0001 ! ! D29 D(6,5,16,13) -168.8329 -DE/DX = -0.0003 ! ! D30 D(6,5,16,17) 70.0736 -DE/DX = 0.0 ! ! D31 D(6,5,16,18) -44.6085 -DE/DX = 0.0 ! ! D32 D(9,5,16,13) -67.9732 -DE/DX = -0.0007 ! ! D33 D(9,5,16,17) 170.9333 -DE/DX = -0.0004 ! ! D34 D(9,5,16,18) 56.2512 -DE/DX = -0.0004 ! ! D35 D(1,7,11,9) 58.4072 -DE/DX = -0.0002 ! ! D36 D(1,7,11,12) -75.673 -DE/DX = -0.0002 ! ! D37 D(1,7,11,19) 173.8743 -DE/DX = -0.0002 ! ! D38 D(8,7,11,9) -179.2461 -DE/DX = 0.0 ! ! D39 D(8,7,11,12) 46.6737 -DE/DX = 0.0 ! ! D40 D(8,7,11,19) -63.7791 -DE/DX = 0.0 ! ! D41 D(13,7,11,9) -63.5406 -DE/DX = 0.0002 ! ! D42 D(13,7,11,12) 162.3792 -DE/DX = 0.0002 ! ! D43 D(13,7,11,19) 51.9264 -DE/DX = 0.0002 ! ! D44 D(1,7,13,14) 89.8642 -DE/DX = 0.0 ! ! D45 D(1,7,13,15) -155.4563 -DE/DX = -0.0001 ! ! D46 D(1,7,13,16) -31.1999 -DE/DX = 0.0002 ! ! D47 D(8,7,13,14) -70.0526 -DE/DX = 0.0 ! ! D48 D(8,7,13,15) 44.6269 -DE/DX = 0.0 ! ! D49 D(8,7,13,16) 168.8833 -DE/DX = 0.0003 ! ! D50 D(11,7,13,14) -170.9133 -DE/DX = 0.0004 ! ! D51 D(11,7,13,15) -56.2338 -DE/DX = 0.0003 ! ! D52 D(11,7,13,16) 68.0227 -DE/DX = 0.0007 ! ! D53 D(5,9,11,7) -0.0431 -DE/DX = 0.0 ! ! D54 D(5,9,11,12) 98.4803 -DE/DX = -0.0003 ! ! D55 D(5,9,11,19) -110.5648 -DE/DX = -0.0001 ! ! D56 D(10,9,11,7) -97.4084 -DE/DX = 0.0002 ! ! D57 D(10,9,11,12) 1.115 -DE/DX = 0.0 ! ! D58 D(10,9,11,19) 152.0699 -DE/DX = 0.0002 ! ! D59 D(20,9,11,7) 110.33 -DE/DX = 0.0001 ! ! D60 D(20,9,11,12) -151.1466 -DE/DX = -0.0002 ! ! D61 D(20,9,11,19) -0.1917 -DE/DX = 0.0 ! ! D62 D(5,9,20,21) 113.3527 -DE/DX = -0.0006 ! ! D63 D(10,9,20,21) -159.603 -DE/DX = 0.0 ! ! D64 D(11,9,20,21) -0.6652 -DE/DX = 0.0001 ! ! D65 D(7,11,19,21) -113.3346 -DE/DX = 0.0007 ! ! D66 D(9,11,19,21) 0.969 -DE/DX = -0.0001 ! ! D67 D(12,11,19,21) 158.8762 -DE/DX = 0.0 ! ! D68 D(7,13,16,5) 0.3958 -DE/DX = 0.0 ! ! D69 D(7,13,16,17) 120.4062 -DE/DX = -0.0002 ! ! D70 D(7,13,16,18) -123.5327 -DE/DX = -0.0002 ! ! D71 D(14,13,16,5) -119.5632 -DE/DX = 0.0001 ! ! D72 D(14,13,16,17) 0.4472 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 116.5083 -DE/DX = -0.0001 ! ! D74 D(15,13,16,5) 124.3662 -DE/DX = 0.0002 ! ! D75 D(15,13,16,17) -115.6234 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.4377 -DE/DX = 0.0 ! ! D77 D(11,19,21,20) -1.3435 -DE/DX = 0.0002 ! ! D78 D(11,19,21,22) 115.6289 -DE/DX = 0.0 ! ! D79 D(11,19,21,23) -117.6362 -DE/DX = 0.0001 ! ! D80 D(9,20,21,19) 1.2314 -DE/DX = -0.0002 ! ! D81 D(9,20,21,22) -115.7618 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 117.5337 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.127102 -0.699442 -0.584532 2 1 0 -2.726486 -1.227375 -1.319233 3 6 0 -2.123126 0.726833 -0.586847 4 1 0 -2.718946 1.255225 -1.324373 5 6 0 -1.199934 1.374778 0.195931 6 1 0 -1.026445 2.446346 0.094616 7 6 0 -1.204170 -1.348959 0.198585 8 1 0 -1.040658 -2.423060 0.104637 9 6 0 0.532690 0.685037 -0.971234 10 1 0 0.194287 1.429578 -1.663800 11 6 0 0.520863 -0.696953 -0.964326 12 1 0 0.181605 -1.439647 -1.659390 13 6 0 -0.735530 -0.756285 1.502340 14 1 0 -1.415797 -1.121979 2.300457 15 1 0 0.268163 -1.150229 1.760128 16 6 0 -0.728152 0.784010 1.498699 17 1 0 -1.398612 1.159986 2.300319 18 1 0 0.281396 1.169399 1.747001 19 8 0 1.601182 -1.175395 -0.188996 20 8 0 1.616901 1.154559 -0.198188 21 6 0 2.304235 -0.013317 0.328068 22 1 0 2.218957 -0.008137 1.422027 23 1 0 3.326286 -0.021696 -0.073719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085246 0.000000 3 C 1.426282 2.172409 0.000000 4 H 2.172180 2.482616 1.085424 0.000000 5 C 2.402322 3.375986 1.372901 2.152444 0.000000 6 H 3.401274 4.287812 2.150308 2.509354 1.090239 7 C 1.373663 2.153138 2.402144 3.375755 2.723741 8 H 2.150854 2.509798 3.401722 4.288181 3.802272 9 C 3.023378 3.794819 2.683814 3.320084 2.200000 10 H 3.329623 3.963463 2.650298 2.938118 2.324963 11 C 2.675064 3.309468 3.026604 3.799604 2.932474 12 H 2.652046 2.935602 3.340025 3.973382 3.643055 13 C 2.508933 3.485270 2.913720 3.996301 2.542402 14 H 3.001275 3.851126 3.500706 4.526443 3.272525 15 H 3.382001 4.296084 3.840562 4.921704 3.313258 16 C 2.915054 3.997468 2.509725 3.486408 1.506250 17 H 3.508638 4.534744 3.008034 3.858853 2.124631 18 H 3.837900 4.918706 3.380005 4.294504 2.154609 19 O 3.779297 4.473126 4.200860 5.085322 3.807598 20 O 4.195729 5.078914 3.784416 4.480848 2.852786 21 C 4.576063 5.430993 4.581093 5.438024 3.771401 22 H 4.836570 5.784329 4.840397 5.789792 3.886461 23 H 5.519032 6.296112 5.524463 6.303927 4.744420 6 7 8 9 10 6 H 0.000000 7 C 3.800886 0.000000 8 H 4.869436 1.090530 0.000000 9 C 2.582469 2.919298 3.645983 0.000000 10 H 2.369817 3.625524 4.415345 1.071683 0.000000 11 C 3.660034 2.180186 2.561342 1.382059 2.262311 12 H 4.431350 2.319627 2.360682 2.260775 2.869256 13 C 3.510436 1.506872 2.196546 3.131191 3.958156 14 H 4.213106 2.124657 2.579761 4.214957 4.981781 15 H 4.169567 2.155382 2.464499 3.301290 4.287673 16 C 2.196312 2.542921 3.510892 2.774903 3.356941 17 H 2.580378 3.278704 4.217508 3.828650 4.280683 18 H 2.464025 3.308568 4.165446 2.772464 3.421819 19 O 4.483510 2.837313 2.936360 2.283589 3.307610 20 O 2.956641 3.792555 4.466955 1.411936 2.060942 21 C 4.147031 3.756276 4.128570 2.305267 3.240580 22 H 4.280087 3.874585 4.265262 3.008602 3.960889 23 H 5.006579 4.728722 4.986839 3.018143 3.800523 11 12 13 14 15 11 C 0.000000 12 H 1.072289 0.000000 13 C 2.768841 3.362240 0.000000 14 H 3.819699 4.281704 1.110624 0.000000 15 H 2.773439 3.432835 1.108623 1.768749 0.000000 16 C 3.133653 3.968102 1.540317 2.179097 2.191409 17 H 4.217880 4.993443 2.179116 2.282030 2.899490 18 H 3.300289 4.291920 2.191405 2.904683 2.319703 19 O 1.413200 2.060847 2.914874 3.911827 2.361495 20 O 2.283937 3.305313 3.475206 4.541267 3.311518 21 C 2.306091 3.238822 3.342317 4.354088 2.736595 22 H 3.008766 3.961711 3.048797 3.901758 2.285669 23 H 3.019860 3.796572 4.418363 5.416150 3.740147 16 17 18 19 20 16 C 0.000000 17 H 1.110617 0.000000 18 H 1.108768 1.768806 0.000000 19 O 3.480428 4.544167 3.314812 0.000000 20 O 2.918220 3.916106 2.359567 2.330025 0.000000 21 C 3.346861 4.356316 2.739355 1.453294 1.453722 22 H 3.052676 3.901630 2.290489 2.083154 2.083131 23 H 4.422684 5.418218 3.742337 2.078531 2.078718 21 22 23 21 C 0.000000 22 H 1.097291 0.000000 23 H 1.098222 1.861080 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019195 0.725860 -0.692689 2 1 0 2.591520 1.263846 -1.441538 3 6 0 2.028772 -0.700349 -0.703559 4 1 0 2.607538 -1.218637 -1.461551 5 6 0 1.135363 -1.361768 0.102173 6 1 0 0.969195 -2.434366 -0.000492 7 6 0 1.113667 1.361820 0.121265 8 1 0 0.937199 2.434807 0.038718 9 6 0 -0.637528 -0.682154 -1.009125 10 1 0 -0.312661 -1.419342 -1.715893 11 6 0 -0.638699 0.699823 -0.994164 12 1 0 -0.327253 1.449797 -1.694410 13 6 0 0.689470 0.757070 1.434657 14 1 0 1.389521 1.124729 2.214555 15 1 0 -0.309875 1.139734 1.724349 16 6 0 0.696697 -0.783177 1.421867 17 1 0 1.394131 -1.157256 2.201047 18 1 0 -0.301340 -1.179798 1.697513 19 8 0 -1.700135 1.163233 -0.184389 20 8 0 -1.693870 -1.166671 -0.207283 21 6 0 -2.376460 -0.008604 0.346125 22 1 0 -2.258820 -0.019295 1.437039 23 1 0 -3.409980 -0.007835 -0.025260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9009635 1.0939158 1.0171131 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17227 -1.08432 -1.06286 -0.97321 -0.94776 Alpha occ. eigenvalues -- -0.94717 -0.87382 -0.80659 -0.78694 -0.76326 Alpha occ. eigenvalues -- -0.65833 -0.64671 -0.62551 -0.59801 -0.57402 Alpha occ. eigenvalues -- -0.57104 -0.55769 -0.52637 -0.50640 -0.50184 Alpha occ. eigenvalues -- -0.49008 -0.48881 -0.47541 -0.46303 -0.43239 Alpha occ. eigenvalues -- -0.42522 -0.42230 -0.39401 -0.31080 -0.30326 Alpha virt. eigenvalues -- 0.01510 0.01699 0.05822 0.07801 0.08487 Alpha virt. eigenvalues -- 0.10774 0.15044 0.15316 0.15875 0.16873 Alpha virt. eigenvalues -- 0.17720 0.17793 0.18355 0.18453 0.19811 Alpha virt. eigenvalues -- 0.20412 0.20820 0.20864 0.21589 0.21757 Alpha virt. eigenvalues -- 0.22339 0.23073 0.23417 0.23761 0.23974 Alpha virt. eigenvalues -- 0.24089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205634 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858024 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.202012 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858274 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.086632 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869476 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.082981 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869554 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.999244 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.816448 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.998417 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816868 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.257778 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861773 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856637 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.257209 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861823 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856528 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.422985 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.421395 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.792556 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.875529 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872223 Mulliken charges: 1 1 C -0.205634 2 H 0.141976 3 C -0.202012 4 H 0.141726 5 C -0.086632 6 H 0.130524 7 C -0.082981 8 H 0.130446 9 C 0.000756 10 H 0.183552 11 C 0.001583 12 H 0.183132 13 C -0.257778 14 H 0.138227 15 H 0.143363 16 C -0.257209 17 H 0.138177 18 H 0.143472 19 O -0.422985 20 O -0.421395 21 C 0.207444 22 H 0.124471 23 H 0.127777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063657 3 C -0.060286 5 C 0.043892 7 C 0.047465 9 C 0.184307 11 C 0.184715 13 C 0.023811 16 C 0.024440 19 O -0.422985 20 O -0.421395 21 C 0.459691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1830 Y= -0.0077 Z= 0.2514 Tot= 0.3111 N-N= 3.832460680497D+02 E-N=-6.901717727305D+02 KE=-3.755581633544D+01 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RPM6|ZDO|C9H12O2|ZH3615|15-Nov-201 7|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultra fine||Title Card Required||0,1|C,-2.127102002,-0.6994417317,-0.5845324 072|H,-2.7264864066,-1.2273746339,-1.3192329509|C,-2.1231257352,0.7268 331602,-0.5868469645|H,-2.718946161,1.2552245078,-1.3243731662|C,-1.19 99338528,1.3747779762,0.195930926|H,-1.0264453615,2.4463455983,0.09461 61619|C,-1.2041701571,-1.3489587573,0.1985852762|H,-1.0406579608,-2.42 3059774,0.104637233|C,0.5326897798,0.6850372498,-0.9712339235|H,0.1942 869945,1.4295776978,-1.6638000706|C,0.5208625622,-0.6969534067,-0.9643 255563|H,0.1816045517,-1.4396472677,-1.6593898761|C,-0.7355295149,-0.7 562851388,1.502340325|H,-1.4157966636,-1.1219785705,2.3004566617|H,0.2 681626938,-1.1502293313,1.7601277638|C,-0.7281521856,0.7840102809,1.49 86987675|H,-1.3986117714,1.1599864611,2.3003189675|H,0.2813959438,1.16 93986205,1.7470013968|O,1.6011822958,-1.1753947767,-0.1889956918|O,1.6 169010939,1.1545594599,-0.1981884416|C,2.3042346464,-0.0133169306,0.32 806786|H,2.2189569578,-0.0081373815,1.4220273335|H,3.3262862027,-0.021 696062,-0.0737185243||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0071618 |RMSD=9.434e-009|RMSF=4.116e-003|Dipole=0.0749202,0.0017406,0.0967592| PG=C01 [X(C9H12O2)]||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 18:38:53 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.127102002,-0.6994417317,-0.5845324072 H,0,-2.7264864066,-1.2273746339,-1.3192329509 C,0,-2.1231257352,0.7268331602,-0.5868469645 H,0,-2.718946161,1.2552245078,-1.3243731662 C,0,-1.1999338528,1.3747779762,0.195930926 H,0,-1.0264453615,2.4463455983,0.0946161619 C,0,-1.2041701571,-1.3489587573,0.1985852762 H,0,-1.0406579608,-2.423059774,0.104637233 C,0,0.5326897798,0.6850372498,-0.9712339235 H,0,0.1942869945,1.4295776978,-1.6638000706 C,0,0.5208625622,-0.6969534067,-0.9643255563 H,0,0.1816045517,-1.4396472677,-1.6593898761 C,0,-0.7355295149,-0.7562851388,1.502340325 H,0,-1.4157966636,-1.1219785705,2.3004566617 H,0,0.2681626938,-1.1502293313,1.7601277638 C,0,-0.7281521856,0.7840102809,1.4986987675 H,0,-1.3986117714,1.1599864611,2.3003189675 H,0,0.2813959438,1.1693986205,1.7470013968 O,0,1.6011822958,-1.1753947767,-0.1889956918 O,0,1.6169010939,1.1545594599,-0.1981884416 C,0,2.3042346464,-0.0133169306,0.32806786 H,0,2.2189569578,-0.0081373815,1.4220273335 H,0,3.3262862027,-0.021696062,-0.0737185243 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4263 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3737 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0854 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3729 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(5,9) 2.2 frozen, calculate D2E/DX2 analyt! ! R8 R(5,16) 1.5062 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(7,11) 2.1802 frozen, calculate D2E/DX2 analyt! ! R11 R(7,13) 1.5069 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0717 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3821 calculate D2E/DX2 analytically ! ! R14 R(9,20) 1.4119 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0723 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.4132 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1106 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5403 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1106 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1088 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4533 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4537 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0973 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.1372 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8036 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.1568 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.1027 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.2227 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.7886 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 121.1908 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 94.5385 calculate D2E/DX2 analytically ! ! A9 A(3,5,16) 121.2419 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 97.6733 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 114.584 calculate D2E/DX2 analytically ! ! A12 A(9,5,16) 95.1187 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 121.154 calculate D2E/DX2 analytically ! ! A14 A(1,7,11) 94.9402 calculate D2E/DX2 analytically ! ! A15 A(1,7,13) 121.0798 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 97.4676 calculate D2E/DX2 analytically ! ! A17 A(8,7,13) 114.5378 calculate D2E/DX2 analytically ! ! A18 A(11,7,13) 95.6126 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 82.8973 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 107.7047 calculate D2E/DX2 analytically ! ! A21 A(5,9,20) 102.1242 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 134.0458 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 111.4242 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 109.655 calculate D2E/DX2 analytically ! ! A25 A(7,11,9) 107.9678 calculate D2E/DX2 analytically ! ! A26 A(7,11,12) 83.5856 calculate D2E/DX2 analytically ! ! A27 A(7,11,19) 102.1791 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 133.7932 calculate D2E/DX2 analytically ! ! A29 A(9,11,19) 109.5565 calculate D2E/DX2 analytically ! ! A30 A(12,11,19) 111.2846 calculate D2E/DX2 analytically ! ! A31 A(7,13,14) 107.5632 calculate D2E/DX2 analytically ! ! A32 A(7,13,15) 110.0591 calculate D2E/DX2 analytically ! ! A33 A(7,13,16) 113.1259 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6899 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.5054 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.5824 calculate D2E/DX2 analytically ! ! A37 A(5,16,13) 113.1257 calculate D2E/DX2 analytically ! ! A38 A(5,16,17) 107.6027 calculate D2E/DX2 analytically ! ! A39 A(5,16,18) 110.0325 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.5073 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.5735 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.6854 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 107.1155 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1045 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.5506 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7165 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.2972 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.6853 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.2827 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 115.9192 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0714 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.4947 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 169.2568 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.1665 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 0.1854 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,11) 101.9967 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,13) -158.4061 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -168.8429 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,11) -67.0316 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,13) 32.5656 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 168.476 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,9) 66.6679 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,16) -32.1231 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -0.6483 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,9) -102.4563 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,16) 158.7526 calculate D2E/DX2 analytically ! ! D17 D(3,5,9,10) 75.7721 calculate D2E/DX2 analytically ! ! D18 D(3,5,9,11) -58.3082 calculate D2E/DX2 analytically ! ! D19 D(3,5,9,20) -173.7575 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -46.5656 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 179.3541 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,20) 63.9048 calculate D2E/DX2 analytically ! ! D23 D(16,5,9,10) -162.2578 calculate D2E/DX2 analytically ! ! D24 D(16,5,9,11) 63.662 calculate D2E/DX2 analytically ! ! D25 D(16,5,9,20) -51.7873 calculate D2E/DX2 analytically ! ! D26 D(3,5,16,13) 30.4949 calculate D2E/DX2 analytically ! ! D27 D(3,5,16,17) -90.5986 calculate D2E/DX2 analytically ! ! D28 D(3,5,16,18) 154.7193 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,13) -168.8329 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,17) 70.0736 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,18) -44.6085 calculate D2E/DX2 analytically ! ! D32 D(9,5,16,13) -67.9732 calculate D2E/DX2 analytically ! ! D33 D(9,5,16,17) 170.9333 calculate D2E/DX2 analytically ! ! D34 D(9,5,16,18) 56.2512 calculate D2E/DX2 analytically ! ! D35 D(1,7,11,9) 58.4072 calculate D2E/DX2 analytically ! ! D36 D(1,7,11,12) -75.673 calculate D2E/DX2 analytically ! ! D37 D(1,7,11,19) 173.8743 calculate D2E/DX2 analytically ! ! D38 D(8,7,11,9) -179.2461 calculate D2E/DX2 analytically ! ! D39 D(8,7,11,12) 46.6737 calculate D2E/DX2 analytically ! ! D40 D(8,7,11,19) -63.7791 calculate D2E/DX2 analytically ! ! D41 D(13,7,11,9) -63.5406 calculate D2E/DX2 analytically ! ! D42 D(13,7,11,12) 162.3792 calculate D2E/DX2 analytically ! ! D43 D(13,7,11,19) 51.9264 calculate D2E/DX2 analytically ! ! D44 D(1,7,13,14) 89.8642 calculate D2E/DX2 analytically ! ! D45 D(1,7,13,15) -155.4563 calculate D2E/DX2 analytically ! ! D46 D(1,7,13,16) -31.1999 calculate D2E/DX2 analytically ! ! D47 D(8,7,13,14) -70.0526 calculate D2E/DX2 analytically ! ! D48 D(8,7,13,15) 44.6269 calculate D2E/DX2 analytically ! ! D49 D(8,7,13,16) 168.8833 calculate D2E/DX2 analytically ! ! D50 D(11,7,13,14) -170.9133 calculate D2E/DX2 analytically ! ! D51 D(11,7,13,15) -56.2338 calculate D2E/DX2 analytically ! ! D52 D(11,7,13,16) 68.0227 calculate D2E/DX2 analytically ! ! D53 D(5,9,11,7) -0.0431 calculate D2E/DX2 analytically ! ! D54 D(5,9,11,12) 98.4803 calculate D2E/DX2 analytically ! ! D55 D(5,9,11,19) -110.5648 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,7) -97.4084 calculate D2E/DX2 analytically ! ! D57 D(10,9,11,12) 1.115 calculate D2E/DX2 analytically ! ! D58 D(10,9,11,19) 152.0699 calculate D2E/DX2 analytically ! ! D59 D(20,9,11,7) 110.33 calculate D2E/DX2 analytically ! ! D60 D(20,9,11,12) -151.1466 calculate D2E/DX2 analytically ! ! D61 D(20,9,11,19) -0.1917 calculate D2E/DX2 analytically ! ! D62 D(5,9,20,21) 113.3527 calculate D2E/DX2 analytically ! ! D63 D(10,9,20,21) -159.603 calculate D2E/DX2 analytically ! ! D64 D(11,9,20,21) -0.6652 calculate D2E/DX2 analytically ! ! D65 D(7,11,19,21) -113.3346 calculate D2E/DX2 analytically ! ! D66 D(9,11,19,21) 0.969 calculate D2E/DX2 analytically ! ! D67 D(12,11,19,21) 158.8762 calculate D2E/DX2 analytically ! ! D68 D(7,13,16,5) 0.3958 calculate D2E/DX2 analytically ! ! D69 D(7,13,16,17) 120.4062 calculate D2E/DX2 analytically ! ! D70 D(7,13,16,18) -123.5327 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,5) -119.5632 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.4472 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 116.5083 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,5) 124.3662 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.6234 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.4377 calculate D2E/DX2 analytically ! ! D77 D(11,19,21,20) -1.3435 calculate D2E/DX2 analytically ! ! D78 D(11,19,21,22) 115.6289 calculate D2E/DX2 analytically ! ! D79 D(11,19,21,23) -117.6362 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 1.2314 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -115.7618 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 117.5337 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.127102 -0.699442 -0.584532 2 1 0 -2.726486 -1.227375 -1.319233 3 6 0 -2.123126 0.726833 -0.586847 4 1 0 -2.718946 1.255225 -1.324373 5 6 0 -1.199934 1.374778 0.195931 6 1 0 -1.026445 2.446346 0.094616 7 6 0 -1.204170 -1.348959 0.198585 8 1 0 -1.040658 -2.423060 0.104637 9 6 0 0.532690 0.685037 -0.971234 10 1 0 0.194287 1.429578 -1.663800 11 6 0 0.520863 -0.696953 -0.964326 12 1 0 0.181605 -1.439647 -1.659390 13 6 0 -0.735530 -0.756285 1.502340 14 1 0 -1.415797 -1.121979 2.300457 15 1 0 0.268163 -1.150229 1.760128 16 6 0 -0.728152 0.784010 1.498699 17 1 0 -1.398612 1.159986 2.300319 18 1 0 0.281396 1.169399 1.747001 19 8 0 1.601182 -1.175395 -0.188996 20 8 0 1.616901 1.154559 -0.198188 21 6 0 2.304235 -0.013317 0.328068 22 1 0 2.218957 -0.008137 1.422027 23 1 0 3.326286 -0.021696 -0.073719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085246 0.000000 3 C 1.426282 2.172409 0.000000 4 H 2.172180 2.482616 1.085424 0.000000 5 C 2.402322 3.375986 1.372901 2.152444 0.000000 6 H 3.401274 4.287812 2.150308 2.509354 1.090239 7 C 1.373663 2.153138 2.402144 3.375755 2.723741 8 H 2.150854 2.509798 3.401722 4.288181 3.802272 9 C 3.023378 3.794819 2.683814 3.320084 2.200000 10 H 3.329623 3.963463 2.650298 2.938118 2.324963 11 C 2.675064 3.309468 3.026604 3.799604 2.932474 12 H 2.652046 2.935602 3.340025 3.973382 3.643055 13 C 2.508933 3.485270 2.913720 3.996301 2.542402 14 H 3.001275 3.851126 3.500706 4.526443 3.272525 15 H 3.382001 4.296084 3.840562 4.921704 3.313258 16 C 2.915054 3.997468 2.509725 3.486408 1.506250 17 H 3.508638 4.534744 3.008034 3.858853 2.124631 18 H 3.837900 4.918706 3.380005 4.294504 2.154609 19 O 3.779297 4.473126 4.200860 5.085322 3.807598 20 O 4.195729 5.078914 3.784416 4.480848 2.852786 21 C 4.576063 5.430993 4.581093 5.438024 3.771401 22 H 4.836570 5.784329 4.840397 5.789792 3.886461 23 H 5.519032 6.296112 5.524463 6.303927 4.744420 6 7 8 9 10 6 H 0.000000 7 C 3.800886 0.000000 8 H 4.869436 1.090530 0.000000 9 C 2.582469 2.919298 3.645983 0.000000 10 H 2.369817 3.625524 4.415345 1.071683 0.000000 11 C 3.660034 2.180186 2.561342 1.382059 2.262311 12 H 4.431350 2.319627 2.360682 2.260775 2.869256 13 C 3.510436 1.506872 2.196546 3.131191 3.958156 14 H 4.213106 2.124657 2.579761 4.214957 4.981781 15 H 4.169567 2.155382 2.464499 3.301290 4.287673 16 C 2.196312 2.542921 3.510892 2.774903 3.356941 17 H 2.580378 3.278704 4.217508 3.828650 4.280683 18 H 2.464025 3.308568 4.165446 2.772464 3.421819 19 O 4.483510 2.837313 2.936360 2.283589 3.307610 20 O 2.956641 3.792555 4.466955 1.411936 2.060942 21 C 4.147031 3.756276 4.128570 2.305267 3.240580 22 H 4.280087 3.874585 4.265262 3.008602 3.960889 23 H 5.006579 4.728722 4.986839 3.018143 3.800523 11 12 13 14 15 11 C 0.000000 12 H 1.072289 0.000000 13 C 2.768841 3.362240 0.000000 14 H 3.819699 4.281704 1.110624 0.000000 15 H 2.773439 3.432835 1.108623 1.768749 0.000000 16 C 3.133653 3.968102 1.540317 2.179097 2.191409 17 H 4.217880 4.993443 2.179116 2.282030 2.899490 18 H 3.300289 4.291920 2.191405 2.904683 2.319703 19 O 1.413200 2.060847 2.914874 3.911827 2.361495 20 O 2.283937 3.305313 3.475206 4.541267 3.311518 21 C 2.306091 3.238822 3.342317 4.354088 2.736595 22 H 3.008766 3.961711 3.048797 3.901758 2.285669 23 H 3.019860 3.796572 4.418363 5.416150 3.740147 16 17 18 19 20 16 C 0.000000 17 H 1.110617 0.000000 18 H 1.108768 1.768806 0.000000 19 O 3.480428 4.544167 3.314812 0.000000 20 O 2.918220 3.916106 2.359567 2.330025 0.000000 21 C 3.346861 4.356316 2.739355 1.453294 1.453722 22 H 3.052676 3.901630 2.290489 2.083154 2.083131 23 H 4.422684 5.418218 3.742337 2.078531 2.078718 21 22 23 21 C 0.000000 22 H 1.097291 0.000000 23 H 1.098222 1.861080 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019195 0.725860 -0.692689 2 1 0 2.591520 1.263846 -1.441538 3 6 0 2.028772 -0.700349 -0.703559 4 1 0 2.607538 -1.218637 -1.461551 5 6 0 1.135363 -1.361768 0.102173 6 1 0 0.969195 -2.434366 -0.000492 7 6 0 1.113667 1.361820 0.121265 8 1 0 0.937199 2.434807 0.038718 9 6 0 -0.637528 -0.682154 -1.009125 10 1 0 -0.312661 -1.419342 -1.715893 11 6 0 -0.638699 0.699823 -0.994164 12 1 0 -0.327253 1.449797 -1.694410 13 6 0 0.689470 0.757070 1.434657 14 1 0 1.389521 1.124729 2.214555 15 1 0 -0.309875 1.139734 1.724349 16 6 0 0.696697 -0.783177 1.421867 17 1 0 1.394131 -1.157256 2.201047 18 1 0 -0.301340 -1.179798 1.697513 19 8 0 -1.700135 1.163233 -0.184389 20 8 0 -1.693870 -1.166671 -0.207283 21 6 0 -2.376460 -0.008604 0.346125 22 1 0 -2.258820 -0.019295 1.437039 23 1 0 -3.409980 -0.007835 -0.025260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9009635 1.0939158 1.0171131 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2460680497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716183766775E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.47D-01 Max=3.56D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.09D-02 Max=2.82D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.51D-03 Max=5.26D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=7.75D-04 Max=6.71D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.24D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.75D-05 Max=3.71D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.74D-06 Max=1.09D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 70 RMS=1.98D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=5.58D-07 Max=6.99D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.31D-07 Max=1.21D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.68D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 79.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17227 -1.08432 -1.06286 -0.97321 -0.94776 Alpha occ. eigenvalues -- -0.94717 -0.87382 -0.80659 -0.78694 -0.76326 Alpha occ. eigenvalues -- -0.65833 -0.64671 -0.62551 -0.59801 -0.57402 Alpha occ. eigenvalues -- -0.57104 -0.55769 -0.52637 -0.50640 -0.50184 Alpha occ. eigenvalues -- -0.49008 -0.48881 -0.47541 -0.46303 -0.43239 Alpha occ. eigenvalues -- -0.42522 -0.42230 -0.39401 -0.31080 -0.30326 Alpha virt. eigenvalues -- 0.01510 0.01699 0.05822 0.07801 0.08487 Alpha virt. eigenvalues -- 0.10774 0.15044 0.15316 0.15875 0.16873 Alpha virt. eigenvalues -- 0.17720 0.17793 0.18355 0.18453 0.19811 Alpha virt. eigenvalues -- 0.20412 0.20820 0.20864 0.21589 0.21757 Alpha virt. eigenvalues -- 0.22339 0.23073 0.23417 0.23761 0.23974 Alpha virt. eigenvalues -- 0.24089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205634 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858024 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.202012 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858274 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.086632 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869476 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.082981 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869554 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.999244 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.816448 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.998417 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816868 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.257778 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861773 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856637 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.257209 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861823 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856528 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.422985 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.421395 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.792556 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.875529 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872223 Mulliken charges: 1 1 C -0.205634 2 H 0.141976 3 C -0.202012 4 H 0.141726 5 C -0.086632 6 H 0.130524 7 C -0.082981 8 H 0.130446 9 C 0.000756 10 H 0.183552 11 C 0.001583 12 H 0.183132 13 C -0.257778 14 H 0.138227 15 H 0.143363 16 C -0.257209 17 H 0.138177 18 H 0.143472 19 O -0.422985 20 O -0.421395 21 C 0.207444 22 H 0.124471 23 H 0.127777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063657 3 C -0.060286 5 C 0.043892 7 C 0.047465 9 C 0.184307 11 C 0.184715 13 C 0.023811 16 C 0.024440 19 O -0.422985 20 O -0.421395 21 C 0.459691 APT charges: 1 1 C -0.264057 2 H 0.168074 3 C -0.254874 4 H 0.167229 5 C -0.032224 6 H 0.128904 7 C -0.026251 8 H 0.129943 9 C 0.146219 10 H 0.164372 11 C 0.138250 12 H 0.165195 13 C -0.264513 14 H 0.131569 15 H 0.133696 16 C -0.264505 17 H 0.131799 18 H 0.133582 19 O -0.596093 20 O -0.602283 21 C 0.394831 22 H 0.071063 23 H 0.099990 Sum of APT charges = -0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.095982 3 C -0.087646 5 C 0.096680 7 C 0.103692 9 C 0.310591 11 C 0.303445 13 C 0.000752 16 C 0.000875 19 O -0.596093 20 O -0.602283 21 C 0.565884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1830 Y= -0.0077 Z= 0.2514 Tot= 0.3111 N-N= 3.832460680497D+02 E-N=-6.901717727314D+02 KE=-3.755581633715D+01 Exact polarizability: 91.707 0.280 86.719 -13.378 0.090 61.011 Approx polarizability: 71.953 0.321 82.931 -15.940 0.192 46.044 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -638.6875 -53.9486 -47.3789 -19.0006 0.0129 0.0377 Low frequencies --- 0.0467 74.9968 163.8717 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.4541182 6.0794689 13.6010397 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -638.6875 73.9886 163.6219 Red. masses -- 6.9380 4.3000 2.7033 Frc consts -- 1.6675 0.0139 0.0426 IR Inten -- 3.6448 0.0405 7.5929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.03 0.06 -0.09 -0.04 0.03 0.00 -0.04 2 1 -0.13 -0.05 -0.15 0.09 -0.18 -0.08 0.01 0.00 -0.06 3 6 -0.01 -0.08 0.03 -0.06 -0.09 0.04 0.04 0.00 -0.04 4 1 -0.13 0.05 -0.14 -0.10 -0.18 0.07 0.02 0.00 -0.04 5 6 0.32 -0.09 0.15 -0.13 0.03 0.06 0.06 0.00 0.00 6 1 0.12 -0.05 0.09 -0.23 0.04 0.12 0.08 -0.01 0.01 7 6 0.32 0.09 0.15 0.13 0.03 -0.06 0.05 0.00 -0.01 8 1 0.12 0.05 0.09 0.23 0.04 -0.12 0.06 0.00 0.00 9 6 -0.27 0.09 -0.21 0.03 0.09 -0.09 0.00 0.00 0.10 10 1 0.24 -0.10 0.25 0.08 0.20 -0.19 0.02 0.00 0.11 11 6 -0.28 -0.09 -0.21 -0.03 0.09 0.09 0.00 0.00 0.10 12 1 0.25 0.10 0.25 -0.08 0.20 0.19 0.01 0.00 0.10 13 6 0.01 0.00 -0.01 0.07 0.14 -0.03 0.08 0.00 0.00 14 1 -0.09 -0.02 0.10 0.10 0.12 -0.05 0.09 0.01 -0.01 15 1 -0.02 0.00 -0.12 0.10 0.24 -0.06 0.08 -0.02 0.01 16 6 0.01 0.00 -0.01 -0.07 0.14 0.04 0.08 0.00 0.00 17 1 -0.08 0.02 0.09 -0.09 0.11 0.05 0.08 0.00 0.00 18 1 -0.02 0.00 -0.12 -0.10 0.24 0.07 0.07 0.02 0.00 19 8 -0.02 0.01 0.01 -0.02 -0.07 0.19 -0.04 0.00 0.06 20 8 -0.02 -0.01 0.01 0.02 -0.07 -0.19 -0.04 0.00 0.05 21 6 -0.03 0.00 0.01 0.00 -0.17 0.00 -0.24 0.00 -0.20 22 1 -0.02 0.00 0.01 0.00 -0.35 0.00 -0.64 0.00 -0.16 23 1 -0.03 0.00 0.02 0.00 -0.14 0.00 -0.10 0.01 -0.58 4 5 6 A A A Frequencies -- 177.0443 197.8414 213.6330 Red. masses -- 4.3924 4.0649 4.2131 Frc consts -- 0.0811 0.0937 0.1133 IR Inten -- 0.3611 0.2518 11.6580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 -0.09 -0.03 0.09 -0.02 -0.08 0.00 -0.03 2 1 -0.21 -0.04 -0.15 -0.10 0.10 -0.06 -0.18 0.00 -0.10 3 6 0.11 -0.05 0.09 0.04 0.09 0.03 -0.09 0.00 -0.03 4 1 0.21 -0.04 0.16 0.11 0.10 0.07 -0.20 0.00 -0.12 5 6 0.24 -0.11 0.16 0.04 0.05 0.00 0.00 0.00 0.07 6 1 0.32 -0.12 0.19 0.15 0.03 0.02 -0.02 0.01 0.10 7 6 -0.24 -0.11 -0.16 -0.04 0.05 0.00 0.00 0.00 0.08 8 1 -0.30 -0.11 -0.18 -0.14 0.03 -0.02 -0.02 -0.01 0.10 9 6 -0.01 0.12 -0.05 -0.07 -0.15 -0.01 0.02 -0.01 0.03 10 1 0.20 0.12 0.07 -0.08 -0.22 0.06 0.07 0.00 0.04 11 6 0.00 0.12 0.04 0.07 -0.15 0.00 0.03 0.00 0.03 12 1 -0.20 0.12 -0.07 0.08 -0.21 -0.06 0.08 -0.01 0.04 13 6 -0.02 -0.05 -0.05 0.11 0.04 0.04 0.18 0.00 0.14 14 1 0.12 0.00 -0.20 0.31 -0.10 -0.08 0.28 0.02 0.04 15 1 0.03 -0.05 0.11 0.21 0.16 0.24 0.21 -0.02 0.25 16 6 0.01 -0.05 0.04 -0.11 0.04 -0.05 0.20 0.00 0.14 17 1 -0.14 0.00 0.20 -0.32 -0.11 0.07 0.33 0.01 0.03 18 1 -0.04 -0.06 -0.12 -0.22 0.16 -0.25 0.24 0.00 0.28 19 8 -0.02 0.06 0.09 0.21 -0.04 0.11 -0.13 0.00 -0.18 20 8 0.01 0.07 -0.10 -0.21 -0.04 -0.11 -0.14 0.01 -0.19 21 6 0.01 0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 22 1 0.04 -0.06 0.01 0.01 -0.07 0.00 0.31 0.00 -0.03 23 1 0.00 0.03 0.04 0.00 0.25 0.01 -0.09 0.01 0.27 7 8 9 A A A Frequencies -- 226.5134 236.5378 354.1257 Red. masses -- 2.2298 4.3633 2.8303 Frc consts -- 0.0674 0.1438 0.2091 IR Inten -- 0.1239 2.3954 2.3320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 0.22 0.00 0.07 0.08 0.00 0.13 2 1 -0.08 0.00 -0.08 0.36 0.00 0.18 0.19 -0.01 0.21 3 6 0.02 0.01 0.03 0.22 0.00 0.06 0.09 0.00 0.13 4 1 0.07 0.00 0.07 0.35 -0.01 0.17 0.19 0.01 0.21 5 6 -0.02 0.00 -0.01 0.07 0.01 -0.08 -0.10 0.02 -0.06 6 1 0.02 0.00 -0.02 0.09 0.01 -0.11 -0.27 0.06 -0.16 7 6 0.02 0.00 0.02 0.08 -0.01 -0.07 -0.10 -0.02 -0.06 8 1 -0.02 0.00 0.03 0.11 -0.01 -0.11 -0.27 -0.06 -0.16 9 6 0.03 0.03 0.01 -0.03 0.00 0.12 -0.12 0.01 -0.13 10 1 0.03 0.04 -0.01 0.00 0.00 0.13 -0.12 0.00 -0.13 11 6 -0.03 0.03 -0.01 -0.03 0.00 0.12 -0.12 0.00 -0.13 12 1 -0.02 0.04 0.01 0.00 0.00 0.13 -0.12 0.00 -0.13 13 6 0.17 -0.02 0.06 -0.03 0.00 -0.11 0.11 0.00 0.02 14 1 0.43 -0.22 -0.08 -0.08 0.00 -0.05 0.30 -0.01 -0.14 15 1 0.31 0.16 0.29 -0.04 0.01 -0.17 0.18 0.00 0.23 16 6 -0.15 -0.02 -0.05 -0.02 0.00 -0.10 0.11 0.00 0.02 17 1 -0.41 -0.23 0.07 -0.07 0.01 -0.06 0.30 0.01 -0.14 18 1 -0.29 0.16 -0.27 -0.03 -0.01 -0.16 0.18 0.00 0.23 19 8 -0.10 -0.01 -0.09 -0.19 -0.01 -0.07 0.01 0.00 0.03 20 8 0.09 -0.01 0.08 -0.18 0.01 -0.06 0.01 0.00 0.03 21 6 0.00 -0.02 0.00 -0.05 0.00 0.13 -0.03 0.00 -0.02 22 1 0.01 0.06 0.00 0.24 0.00 0.10 -0.09 0.00 -0.01 23 1 0.00 -0.13 0.01 -0.14 -0.01 0.41 0.00 0.00 -0.09 10 11 12 A A A Frequencies -- 460.5445 516.7841 558.8257 Red. masses -- 2.2365 5.5895 5.4136 Frc consts -- 0.2795 0.8795 0.9961 IR Inten -- 0.9101 0.1691 0.0487 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.13 -0.13 -0.17 0.12 -0.03 -0.09 0.15 2 1 0.45 0.07 0.40 -0.25 -0.05 0.09 0.09 -0.02 0.27 3 6 -0.14 0.02 -0.12 0.13 -0.16 -0.13 -0.01 -0.09 -0.12 4 1 -0.44 0.07 -0.39 0.26 -0.05 -0.09 -0.09 0.02 -0.25 5 6 0.08 -0.02 0.07 0.09 -0.05 -0.12 0.04 -0.07 -0.05 6 1 0.08 -0.02 0.09 -0.04 -0.04 0.06 0.07 -0.09 0.08 7 6 -0.08 -0.02 -0.07 -0.09 -0.06 0.12 -0.05 0.01 0.04 8 1 -0.07 -0.02 -0.08 0.04 -0.04 -0.05 -0.08 -0.02 -0.10 9 6 -0.06 0.00 -0.05 -0.12 -0.01 -0.14 0.27 0.01 0.28 10 1 0.00 -0.02 0.00 -0.13 0.02 -0.14 0.28 -0.04 0.30 11 6 0.06 0.00 0.05 0.12 -0.01 0.13 -0.26 0.01 -0.26 12 1 0.00 -0.02 -0.01 0.12 0.01 0.14 -0.24 -0.04 -0.28 13 6 0.01 0.01 -0.02 -0.06 0.21 0.20 0.00 0.08 0.06 14 1 0.16 0.01 -0.15 -0.06 0.17 0.21 0.10 0.01 0.00 15 1 0.07 0.05 0.12 -0.05 0.17 0.26 0.05 0.08 0.19 16 6 -0.01 0.01 0.02 0.06 0.21 -0.19 0.01 0.07 -0.10 17 1 -0.16 0.01 0.15 0.05 0.17 -0.20 -0.06 0.04 -0.05 18 1 -0.07 0.05 -0.12 0.04 0.18 -0.26 -0.02 0.09 -0.18 19 8 -0.02 -0.01 -0.01 -0.02 -0.01 -0.04 0.04 0.03 0.08 20 8 0.02 -0.01 0.01 0.02 -0.01 0.04 -0.04 0.03 -0.09 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 565.9016 694.4090 773.9219 Red. masses -- 5.8648 6.7584 1.1630 Frc consts -- 1.1066 1.9201 0.4104 IR Inten -- 3.5662 1.0005 82.4993 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 -0.14 0.01 0.00 -0.01 0.01 0.00 0.04 2 1 0.00 0.18 -0.08 -0.01 0.01 -0.01 -0.20 -0.05 -0.17 3 6 0.14 0.02 -0.18 0.01 0.00 -0.01 0.02 0.00 0.04 4 1 -0.02 -0.18 -0.15 -0.01 -0.01 -0.02 -0.20 0.05 -0.17 5 6 0.03 0.34 0.03 0.00 0.02 -0.01 -0.01 -0.02 -0.01 6 1 -0.02 0.33 0.04 -0.05 0.03 -0.04 -0.27 0.05 -0.17 7 6 0.02 -0.35 0.03 0.00 -0.02 -0.01 -0.01 0.02 -0.01 8 1 -0.03 -0.35 0.02 -0.05 -0.03 -0.04 -0.25 -0.04 -0.16 9 6 -0.02 0.00 -0.04 -0.14 -0.02 0.14 0.00 0.00 0.01 10 1 -0.07 -0.02 -0.04 0.16 0.33 -0.11 -0.06 0.05 -0.07 11 6 -0.09 0.01 -0.11 -0.14 0.02 0.14 0.01 0.00 0.00 12 1 -0.13 0.01 -0.11 0.16 -0.33 -0.11 -0.05 -0.04 -0.07 13 6 -0.06 -0.03 0.19 -0.02 0.00 0.00 0.07 0.01 0.01 14 1 -0.16 0.12 0.20 0.02 -0.03 -0.02 -0.28 0.22 0.18 15 1 -0.09 0.06 -0.01 0.02 0.04 0.04 -0.13 -0.21 -0.29 16 6 -0.06 0.04 0.18 -0.02 0.00 0.00 0.07 -0.01 0.01 17 1 -0.18 -0.12 0.19 0.02 0.03 -0.02 -0.29 -0.22 0.19 18 1 -0.10 -0.04 -0.05 0.02 -0.04 0.04 -0.13 0.21 -0.30 19 8 0.00 0.00 0.02 0.00 0.36 0.00 0.00 0.00 0.00 20 8 -0.01 0.01 0.00 0.00 -0.36 -0.01 0.00 -0.01 0.00 21 6 -0.02 0.00 0.01 0.22 0.00 -0.17 0.00 0.00 0.00 22 1 -0.02 0.00 0.01 0.33 0.00 -0.20 0.01 0.00 0.00 23 1 -0.02 0.00 0.01 0.25 0.00 -0.21 0.00 0.00 0.02 16 17 18 A A A Frequencies -- 777.7642 793.3532 823.9698 Red. masses -- 6.1029 1.1742 2.3162 Frc consts -- 2.1751 0.4355 0.9265 IR Inten -- 5.7729 9.7464 7.7476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 -0.03 -0.01 -0.03 -0.11 -0.07 0.05 2 1 0.03 -0.02 0.08 0.32 0.04 0.29 0.04 -0.04 0.17 3 6 0.05 -0.04 -0.03 -0.04 0.02 -0.03 0.11 -0.07 -0.06 4 1 0.01 -0.03 -0.05 0.32 -0.04 0.29 -0.02 -0.05 -0.16 5 6 0.04 0.06 0.02 -0.01 -0.02 0.00 0.04 0.12 0.02 6 1 -0.26 0.11 -0.15 0.30 -0.09 0.20 -0.35 0.19 -0.16 7 6 -0.03 0.05 -0.01 0.00 0.02 0.00 -0.03 0.13 -0.02 8 1 0.31 0.12 0.19 0.28 0.08 0.19 0.36 0.20 0.17 9 6 -0.15 0.26 0.17 -0.01 -0.02 -0.02 0.06 -0.06 -0.03 10 1 -0.14 0.27 0.17 -0.19 0.06 -0.19 -0.19 0.07 -0.28 11 6 0.14 0.27 -0.16 -0.02 0.02 -0.03 -0.06 -0.06 0.03 12 1 0.14 0.27 -0.16 -0.19 -0.05 -0.18 0.16 0.06 0.26 13 6 -0.02 -0.02 -0.03 0.05 -0.01 0.02 -0.03 -0.04 -0.10 14 1 0.11 -0.05 -0.12 -0.15 0.15 0.11 0.18 -0.06 -0.24 15 1 0.03 -0.01 0.09 -0.07 -0.14 -0.15 0.04 -0.05 0.11 16 6 0.01 -0.02 0.03 0.05 0.01 0.02 0.03 -0.04 0.10 17 1 -0.07 -0.02 0.09 -0.15 -0.15 0.10 -0.17 -0.06 0.24 18 1 -0.01 -0.05 -0.04 -0.07 0.14 -0.14 -0.04 -0.06 -0.11 19 8 0.16 -0.15 -0.11 -0.01 0.01 0.01 -0.01 0.02 0.01 20 8 -0.16 -0.16 0.11 -0.01 -0.01 0.00 0.01 0.02 -0.01 21 6 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.04 0.00 19 20 21 A A A Frequencies -- 859.8960 877.1364 923.2346 Red. masses -- 1.2499 1.1322 1.8156 Frc consts -- 0.5445 0.5132 0.9118 IR Inten -- 23.2490 29.3755 4.0458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 -0.04 0.01 -0.03 0.01 -0.05 0.13 2 1 0.05 -0.03 0.07 0.23 0.06 0.22 -0.30 -0.09 -0.16 3 6 0.02 -0.02 -0.02 -0.04 -0.01 -0.03 -0.01 -0.05 -0.13 4 1 0.01 -0.04 -0.02 0.23 -0.05 0.22 0.28 -0.09 0.15 5 6 -0.01 0.05 -0.01 -0.03 0.02 -0.01 -0.02 0.10 -0.01 6 1 -0.18 0.08 -0.07 -0.18 0.04 -0.04 0.44 -0.02 0.32 7 6 0.01 0.05 0.00 -0.03 -0.03 -0.01 0.01 0.09 0.00 8 1 0.15 0.08 0.07 -0.20 -0.06 -0.05 -0.43 -0.02 -0.30 9 6 -0.06 0.00 -0.02 0.00 0.02 0.01 -0.02 0.01 0.00 10 1 0.46 -0.26 0.49 0.34 -0.14 0.33 -0.05 -0.02 0.01 11 6 0.06 0.00 0.02 -0.01 -0.02 0.01 0.01 0.01 0.00 12 1 -0.37 -0.22 -0.41 0.42 0.19 0.43 0.08 0.00 0.02 13 6 0.01 -0.02 0.00 0.02 -0.01 0.00 0.06 -0.04 -0.05 14 1 -0.02 -0.03 0.02 -0.06 0.12 0.00 -0.07 -0.04 0.06 15 1 -0.01 -0.04 -0.03 -0.04 -0.10 -0.06 -0.01 -0.07 -0.21 16 6 0.00 -0.02 0.01 0.02 0.02 0.00 -0.06 -0.04 0.05 17 1 0.00 -0.06 -0.02 -0.06 -0.11 0.01 0.07 -0.06 -0.07 18 1 0.00 -0.01 0.01 -0.04 0.11 -0.06 0.01 -0.06 0.20 19 8 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 0.01 0.00 20 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.01 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 -0.04 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 23 1 0.00 -0.08 0.00 0.02 0.01 -0.01 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 948.8038 957.5071 979.7603 Red. masses -- 1.4345 1.4696 2.1860 Frc consts -- 0.7609 0.7939 1.2364 IR Inten -- 0.6523 1.3441 43.5792 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.06 0.10 0.03 0.07 0.01 0.00 0.02 2 1 -0.25 -0.02 -0.15 -0.43 -0.01 -0.37 -0.04 -0.02 -0.04 3 6 0.02 0.01 0.07 -0.10 0.03 -0.07 -0.01 0.00 -0.02 4 1 -0.29 0.02 -0.18 0.43 -0.01 0.36 0.04 -0.02 0.04 5 6 -0.06 0.05 -0.02 0.01 -0.04 0.00 0.00 0.01 0.00 6 1 0.39 -0.06 0.31 -0.23 0.02 -0.12 0.02 0.00 0.03 7 6 -0.06 -0.06 -0.02 -0.01 -0.04 0.00 0.00 0.01 -0.01 8 1 0.40 0.05 0.32 0.26 0.02 0.15 -0.02 0.00 -0.04 9 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.03 0.01 -0.03 10 1 0.12 -0.15 0.19 0.02 -0.04 0.05 0.44 0.31 -0.14 11 6 -0.01 0.01 -0.02 0.00 0.00 -0.01 -0.03 0.01 0.03 12 1 0.12 0.16 0.20 -0.01 -0.03 -0.04 -0.45 0.30 0.14 13 6 0.03 -0.05 -0.05 -0.06 0.01 -0.03 0.01 0.00 0.01 14 1 0.00 0.09 -0.08 0.13 0.03 -0.18 -0.03 -0.01 0.04 15 1 -0.02 -0.15 -0.05 0.02 0.04 0.16 0.00 -0.02 -0.01 16 6 0.04 0.05 -0.05 0.06 0.01 0.02 -0.01 -0.01 0.00 17 1 -0.01 -0.09 -0.08 -0.13 0.02 0.17 0.03 -0.02 -0.04 18 1 -0.02 0.15 -0.05 -0.02 0.05 -0.16 0.00 -0.02 0.02 19 8 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.13 -0.01 20 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.13 0.00 21 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.23 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 23 1 0.02 0.01 -0.02 0.00 -0.02 0.00 0.00 0.49 0.00 25 26 27 A A A Frequencies -- 987.1671 998.8728 1013.0245 Red. masses -- 1.4934 2.4440 1.6837 Frc consts -- 0.8575 1.4367 1.0180 IR Inten -- 1.8647 9.9284 2.2267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.02 -0.01 -0.02 0.01 0.05 2 1 0.00 0.01 0.00 -0.01 -0.14 -0.15 -0.14 0.20 0.08 3 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.02 0.02 -0.05 4 1 0.00 -0.01 0.00 -0.02 0.13 -0.15 0.13 0.21 -0.09 5 6 0.00 0.00 0.00 -0.02 -0.07 -0.10 0.06 -0.07 0.00 6 1 -0.01 0.00 0.02 0.37 -0.12 -0.22 -0.24 0.02 -0.25 7 6 0.00 -0.01 0.00 -0.02 0.07 -0.10 -0.06 -0.07 -0.01 8 1 -0.01 0.00 0.02 0.35 0.12 -0.24 0.27 0.02 0.24 9 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.00 10 1 0.00 0.00 0.00 0.07 -0.21 0.22 -0.02 0.01 -0.02 11 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 12 1 0.00 0.00 0.00 0.08 0.20 0.23 0.01 0.03 0.04 13 6 0.00 -0.01 -0.01 -0.04 0.16 0.14 0.13 0.02 -0.04 14 1 0.01 -0.01 -0.01 -0.03 0.25 0.04 -0.16 0.13 0.14 15 1 0.00 -0.01 0.00 -0.03 0.12 0.11 0.01 0.14 -0.44 16 6 0.00 0.01 -0.01 -0.03 -0.16 0.13 -0.13 0.01 0.04 17 1 0.01 0.01 -0.01 -0.05 -0.26 0.05 0.16 0.13 -0.13 18 1 0.00 0.01 0.00 -0.03 -0.12 0.07 -0.02 0.13 0.44 19 8 0.03 0.00 0.04 -0.01 0.01 0.01 0.00 0.00 0.00 20 8 0.03 0.00 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 21 6 -0.12 0.00 -0.14 0.02 0.00 -0.03 0.00 0.00 0.00 22 1 0.67 0.00 -0.17 0.08 0.00 -0.03 0.00 0.00 0.00 23 1 -0.33 0.00 0.61 0.00 0.00 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1027.1795 1046.3974 1052.5095 Red. masses -- 1.0540 1.8472 2.2844 Frc consts -- 0.6552 1.1917 1.4910 IR Inten -- 0.1679 38.7264 8.6437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 2 1 0.00 -0.01 -0.01 -0.03 0.00 -0.02 0.07 -0.29 -0.21 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 4 1 0.00 -0.01 0.01 -0.02 0.03 -0.04 -0.07 -0.29 0.20 5 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.07 0.07 0.11 6 1 0.00 0.00 0.00 0.13 -0.03 0.02 -0.23 0.12 -0.06 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.07 0.07 -0.11 8 1 0.00 0.00 0.00 0.11 0.02 0.02 0.25 0.12 0.06 9 6 0.00 0.00 -0.02 0.00 0.03 -0.01 0.07 -0.01 -0.04 10 1 0.05 0.05 -0.04 0.43 0.40 -0.19 0.05 0.02 -0.05 11 6 0.00 0.00 0.02 0.00 -0.03 -0.01 -0.07 -0.01 0.04 12 1 -0.05 0.04 0.04 0.44 -0.39 -0.20 0.01 -0.03 0.03 13 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.04 -0.01 0.13 14 1 -0.01 0.00 0.01 0.02 0.12 -0.07 -0.18 -0.11 0.31 15 1 0.00 -0.01 0.00 -0.01 -0.02 0.02 -0.08 -0.26 0.03 16 6 0.00 0.00 0.00 0.00 -0.02 0.02 -0.04 -0.02 -0.13 17 1 0.01 0.00 -0.01 0.01 -0.11 -0.04 0.19 -0.13 -0.32 18 1 0.00 -0.01 0.00 -0.02 0.05 0.03 0.08 -0.25 -0.03 19 8 0.02 -0.01 0.02 0.05 0.05 -0.04 0.04 0.03 -0.03 20 8 -0.02 -0.01 -0.02 0.06 -0.05 -0.04 -0.03 0.02 0.03 21 6 0.00 0.02 0.00 -0.18 0.00 0.15 -0.01 -0.07 0.01 22 1 0.00 0.76 0.01 -0.17 0.00 0.12 -0.01 0.00 0.01 23 1 0.00 -0.64 -0.01 -0.14 -0.01 0.12 -0.01 0.11 0.01 31 32 33 A A A Frequencies -- 1059.6906 1091.2598 1105.5510 Red. masses -- 3.9039 3.3466 1.7455 Frc consts -- 2.5829 2.3481 1.2570 IR Inten -- 11.2102 29.2055 1.3415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.01 -0.03 0.00 0.07 0.09 -0.05 2 1 -0.05 0.15 0.08 0.01 -0.01 0.03 0.02 0.05 -0.10 3 6 0.02 0.01 -0.01 -0.01 0.03 0.00 0.07 -0.09 -0.05 4 1 0.05 0.15 -0.08 0.01 0.01 0.03 0.03 -0.04 -0.11 5 6 -0.04 -0.04 -0.05 0.00 0.00 0.02 0.00 -0.08 -0.02 6 1 0.09 -0.07 0.05 -0.06 0.01 -0.06 -0.24 -0.07 0.34 7 6 0.04 -0.04 0.05 0.01 0.00 0.02 0.00 0.08 -0.02 8 1 -0.09 -0.07 -0.05 -0.07 -0.02 -0.07 -0.25 0.06 0.35 9 6 0.15 0.03 -0.19 0.16 -0.03 -0.14 0.04 0.00 -0.02 10 1 0.43 -0.04 0.09 -0.08 -0.40 0.13 -0.08 -0.07 0.00 11 6 -0.16 0.03 0.20 0.15 0.03 -0.14 0.04 0.00 -0.02 12 1 -0.45 -0.07 -0.11 -0.10 0.40 0.13 -0.08 0.07 0.00 13 6 -0.02 0.01 -0.06 0.02 0.01 -0.01 -0.05 -0.06 0.04 14 1 0.08 0.06 -0.15 -0.02 -0.29 0.16 0.02 0.23 -0.14 15 1 0.04 0.12 -0.01 0.05 0.20 -0.15 -0.07 -0.31 0.29 16 6 0.02 0.01 0.06 0.02 -0.01 -0.01 -0.05 0.06 0.04 17 1 -0.08 0.06 0.15 -0.02 0.28 0.17 0.03 -0.22 -0.14 18 1 -0.04 0.12 0.01 0.05 -0.19 -0.15 -0.08 0.31 0.29 19 8 0.13 0.04 -0.11 -0.06 0.17 0.04 -0.02 0.03 0.01 20 8 -0.13 0.05 0.11 -0.07 -0.17 0.05 -0.02 -0.03 0.01 21 6 0.00 -0.19 0.00 -0.12 -0.01 0.10 -0.01 0.00 0.01 22 1 0.00 0.22 0.00 -0.19 0.01 0.08 -0.04 0.00 0.01 23 1 0.00 0.32 0.00 -0.12 0.01 0.16 -0.02 0.00 0.03 34 35 36 A A A Frequencies -- 1142.7749 1143.7393 1168.3967 Red. masses -- 1.3561 1.1116 2.3086 Frc consts -- 1.0434 0.8568 1.8568 IR Inten -- 8.0551 1.1601 134.4082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 2 1 -0.04 0.06 0.09 0.01 -0.02 -0.01 0.08 -0.18 -0.05 3 6 -0.04 0.04 0.02 0.00 -0.01 0.00 -0.01 0.01 0.01 4 1 -0.04 -0.07 0.09 0.00 -0.02 0.00 0.08 0.19 -0.05 5 6 0.04 0.04 0.05 -0.02 0.00 -0.02 0.01 0.01 -0.01 6 1 0.09 0.07 -0.32 0.04 -0.01 -0.06 -0.02 0.02 0.01 7 6 0.05 -0.04 0.06 0.01 0.00 0.01 0.01 -0.01 -0.01 8 1 0.08 -0.06 -0.32 -0.05 0.00 0.09 -0.02 -0.02 0.01 9 6 0.03 0.00 -0.01 0.00 0.00 0.00 -0.07 -0.01 0.07 10 1 -0.11 -0.04 -0.03 0.01 -0.01 0.02 -0.47 -0.37 0.23 11 6 0.03 0.00 -0.01 0.00 0.00 0.00 -0.07 0.01 0.07 12 1 -0.11 0.04 -0.03 0.00 -0.02 -0.02 -0.46 0.35 0.23 13 6 -0.02 0.03 -0.04 0.06 0.00 0.01 0.00 -0.03 0.01 14 1 0.11 0.39 -0.31 0.01 0.48 -0.17 0.00 0.02 -0.02 15 1 -0.07 -0.31 0.19 -0.06 -0.40 0.13 0.00 -0.01 0.01 16 6 -0.02 -0.03 -0.04 -0.06 0.00 -0.01 -0.01 0.03 0.01 17 1 0.11 -0.32 -0.28 -0.03 0.52 0.22 0.00 -0.02 -0.02 18 1 -0.06 0.25 0.18 0.07 -0.42 -0.15 0.00 0.01 0.01 19 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.12 0.04 -0.10 20 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.12 -0.04 -0.10 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.09 22 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.04 23 1 -0.01 0.00 0.03 0.00 0.01 0.00 -0.03 0.00 -0.06 37 38 39 A A A Frequencies -- 1172.8429 1191.1847 1194.6714 Red. masses -- 1.2327 1.3192 1.0280 Frc consts -- 0.9991 1.1029 0.8645 IR Inten -- 19.2124 1.1525 0.0293 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 2 1 -0.25 0.61 0.19 0.02 -0.03 -0.01 0.13 -0.32 -0.11 3 6 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 4 1 -0.24 -0.62 0.18 -0.02 -0.03 0.01 -0.13 -0.32 0.11 5 6 -0.02 -0.02 0.02 0.01 0.00 0.00 0.01 0.01 -0.01 6 1 0.02 -0.04 0.01 0.02 0.00 -0.05 0.30 0.01 -0.48 7 6 -0.02 0.02 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 8 1 0.03 0.04 0.01 -0.02 0.00 0.05 -0.30 -0.01 0.49 9 6 -0.01 0.00 0.01 0.05 0.06 -0.04 0.00 -0.01 0.00 10 1 -0.07 -0.06 0.04 -0.37 -0.39 0.22 0.04 0.03 -0.01 11 6 -0.01 0.00 0.01 -0.05 0.06 0.04 0.00 -0.01 0.00 12 1 -0.07 0.06 0.04 0.38 -0.38 -0.23 -0.05 0.03 0.01 13 6 0.01 0.06 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 14 1 -0.02 -0.02 0.04 -0.02 0.00 0.01 0.00 0.06 -0.04 15 1 0.00 0.04 -0.03 0.01 0.04 0.00 0.04 0.18 -0.06 16 6 0.01 -0.06 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 17 1 -0.02 0.02 0.04 0.02 0.00 -0.01 0.00 0.05 0.03 18 1 0.00 -0.04 -0.03 -0.01 0.04 0.01 -0.04 0.17 0.05 19 8 0.02 0.01 -0.02 -0.03 -0.05 0.03 0.00 0.00 0.00 20 8 0.02 0.00 -0.02 0.03 -0.05 -0.03 0.00 0.00 0.00 21 6 -0.02 0.00 0.02 0.00 0.03 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.01 0.00 0.37 0.00 0.00 -0.02 0.00 23 1 0.00 0.00 -0.02 0.00 0.38 0.00 0.00 -0.02 0.00 40 41 42 A A A Frequencies -- 1206.1523 1272.1182 1283.0523 Red. masses -- 1.0656 1.1156 1.1551 Frc consts -- 0.9134 1.0637 1.1203 IR Inten -- 8.4811 16.3690 7.5027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.03 -0.04 -0.02 3 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 0.01 0.03 0.00 0.00 0.00 0.00 0.03 0.04 -0.02 5 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 -0.15 0.01 0.25 -0.02 0.00 0.04 -0.03 0.00 0.07 7 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 -0.14 -0.02 0.24 0.02 0.01 -0.04 -0.03 0.00 0.07 9 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 -0.04 0.00 -0.02 0.00 0.00 0.01 -0.02 -0.01 0.02 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 1 -0.05 0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 0.02 13 6 0.00 0.03 0.00 0.02 -0.03 -0.06 -0.01 0.06 0.02 14 1 0.12 0.34 -0.25 -0.38 0.16 0.22 0.23 -0.20 -0.10 15 1 0.04 0.36 -0.29 0.22 0.18 0.42 -0.16 -0.22 -0.22 16 6 0.00 -0.03 0.00 -0.02 -0.03 0.06 -0.01 -0.06 0.02 17 1 0.13 -0.33 -0.26 0.39 0.18 -0.22 0.23 0.20 -0.09 18 1 0.05 -0.37 -0.30 -0.23 0.19 -0.42 -0.16 0.21 -0.21 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.00 -0.04 22 1 0.01 0.00 0.00 0.00 -0.07 0.00 -0.51 0.00 0.02 23 1 0.01 0.00 -0.01 0.00 -0.07 0.00 -0.14 -0.01 0.49 43 44 45 A A A Frequencies -- 1287.4042 1289.9445 1301.4922 Red. masses -- 1.1727 1.9947 1.5821 Frc consts -- 1.1451 1.9556 1.5789 IR Inten -- 11.4524 27.3865 7.0197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 -0.03 0.05 0.02 0.10 -0.19 -0.07 0.01 -0.02 -0.01 3 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 -0.03 -0.06 0.02 0.10 0.19 -0.06 -0.01 -0.02 0.01 5 6 0.00 -0.01 -0.01 -0.01 0.05 0.04 0.00 0.00 0.00 6 1 0.04 0.00 -0.09 -0.16 0.03 0.35 0.00 0.00 0.01 7 6 0.00 0.01 -0.01 -0.01 -0.05 0.04 0.00 0.00 0.00 8 1 0.04 0.01 -0.09 -0.16 -0.03 0.35 0.00 0.00 -0.01 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 10 1 -0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.12 -0.15 0.10 11 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 0.05 12 1 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.12 -0.15 -0.10 13 6 0.01 -0.07 -0.01 0.03 0.17 -0.10 0.00 0.00 0.01 14 1 -0.22 0.21 0.09 -0.25 0.03 0.21 0.04 -0.02 -0.03 15 1 0.17 0.25 0.19 0.10 -0.02 0.37 -0.03 -0.02 -0.06 16 6 0.00 0.07 -0.01 0.03 -0.17 -0.10 0.00 0.00 -0.01 17 1 -0.22 -0.21 0.08 -0.25 -0.04 0.20 -0.04 -0.02 0.03 18 1 0.17 -0.25 0.18 0.09 0.02 0.36 0.02 -0.02 0.06 19 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.05 -0.04 -0.03 20 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.04 0.03 21 6 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.14 0.00 22 1 -0.50 0.00 0.02 -0.06 0.00 0.00 0.00 -0.63 -0.01 23 1 -0.14 -0.01 0.48 -0.02 0.00 0.06 0.00 -0.66 -0.01 46 47 48 A A A Frequencies -- 1306.6943 1348.0894 1411.4203 Red. masses -- 1.3127 1.8554 3.4441 Frc consts -- 1.3206 1.9867 4.0423 IR Inten -- 0.0019 19.6428 6.0281 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 0.01 -0.03 -0.01 0.01 0.28 -0.02 2 1 -0.19 0.42 0.15 -0.10 0.21 0.07 0.21 -0.20 -0.15 3 6 -0.03 -0.06 0.02 -0.01 -0.03 0.01 0.01 -0.28 -0.02 4 1 0.19 0.42 -0.14 0.10 0.21 -0.06 0.21 0.21 -0.15 5 6 -0.04 0.02 0.07 -0.03 0.05 0.06 -0.10 0.04 0.10 6 1 0.22 0.01 -0.34 0.02 0.03 0.02 0.33 -0.02 -0.37 7 6 0.04 0.02 -0.07 0.03 0.05 -0.06 -0.10 -0.05 0.10 8 1 -0.22 0.00 0.34 -0.02 0.03 -0.01 0.33 0.03 -0.37 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.08 0.01 10 1 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.11 0.03 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 0.01 12 1 0.01 -0.01 0.00 0.01 0.00 0.01 -0.12 -0.03 -0.01 13 6 -0.01 0.04 0.00 -0.04 -0.11 0.13 0.02 0.00 -0.03 14 1 -0.04 -0.16 0.11 0.01 0.39 -0.18 0.00 0.01 0.00 15 1 -0.03 -0.16 0.14 0.10 0.43 -0.16 0.02 0.08 -0.09 16 6 0.01 0.04 0.00 0.04 -0.11 -0.13 0.02 0.00 -0.03 17 1 0.04 -0.16 -0.11 -0.02 0.38 0.19 0.00 -0.01 0.00 18 1 0.03 -0.16 -0.14 -0.10 0.42 0.17 0.02 -0.07 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 49 50 51 A A A Frequencies -- 1477.0542 1597.6539 1656.3525 Red. masses -- 5.6325 8.3576 8.4438 Frc consts -- 7.2401 12.5689 13.6488 IR Inten -- 22.7035 10.5005 6.4699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.10 0.18 -0.26 -0.16 -0.26 0.19 0.24 2 1 -0.10 0.11 0.16 0.06 -0.05 -0.13 0.04 -0.30 0.02 3 6 -0.10 -0.03 0.10 0.16 0.25 -0.14 0.26 0.20 -0.25 4 1 -0.10 -0.12 0.15 0.06 0.07 -0.13 -0.03 -0.30 -0.03 5 6 0.09 0.09 -0.21 -0.17 -0.14 0.21 -0.25 -0.16 0.29 6 1 0.01 0.06 0.19 -0.01 -0.12 0.01 0.02 -0.17 -0.09 7 6 0.09 -0.08 -0.21 -0.18 0.13 0.22 0.25 -0.15 -0.28 8 1 0.02 -0.07 0.19 -0.01 0.12 0.01 -0.02 -0.17 0.08 9 6 0.07 0.34 0.02 -0.01 0.35 -0.01 -0.01 0.01 0.00 10 1 -0.31 0.13 0.06 -0.17 0.11 0.20 -0.01 -0.01 0.02 11 6 0.08 -0.34 0.01 -0.01 -0.35 -0.02 0.01 0.00 0.00 12 1 -0.32 -0.14 0.06 -0.17 -0.11 0.19 0.01 -0.01 -0.01 13 6 0.00 0.02 0.04 0.01 -0.02 -0.03 -0.02 0.01 0.05 14 1 -0.07 -0.15 0.14 0.05 0.10 -0.08 -0.04 -0.05 0.04 15 1 0.00 -0.12 0.13 -0.01 0.12 -0.13 0.02 -0.09 0.14 16 6 0.00 -0.02 0.04 0.01 0.02 -0.03 0.03 0.01 -0.05 17 1 -0.07 0.15 0.14 0.05 -0.10 -0.08 0.05 -0.05 -0.05 18 1 -0.01 0.12 0.13 -0.01 -0.11 -0.13 -0.02 -0.09 -0.14 19 8 -0.02 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 20 8 -0.02 -0.03 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 21 6 0.02 0.00 -0.02 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 23 1 0.02 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2650.1430 2657.0677 2672.4085 Red. masses -- 1.0785 1.0956 1.0895 Frc consts -- 4.4629 4.5574 4.5844 IR Inten -- 0.2528 26.8862 80.3076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.05 0.00 0.02 0.00 0.00 0.00 -0.06 0.00 -0.02 14 1 -0.30 -0.17 -0.37 0.01 0.00 0.01 0.30 0.18 0.37 15 1 -0.43 0.17 0.15 0.02 -0.01 -0.01 0.43 -0.18 -0.15 16 6 -0.05 0.00 -0.02 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 0.30 -0.18 0.37 0.01 0.00 0.01 0.29 -0.18 0.37 18 1 0.43 0.18 -0.15 0.02 0.01 -0.01 0.43 0.18 -0.15 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.04 0.01 -0.72 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.66 0.00 -0.19 0.04 0.00 0.01 55 56 57 A A A Frequencies -- 2697.0453 2732.1347 2733.5193 Red. masses -- 1.0401 1.0532 1.0460 Frc consts -- 4.4578 4.6319 4.6051 IR Inten -- 28.6990 7.8863 40.4399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.02 0.13 0.01 -0.02 -0.11 -0.01 7 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 8 1 0.00 0.00 0.00 -0.02 0.13 -0.01 -0.03 0.16 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.02 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.02 0.02 -0.01 -0.01 0.01 0.00 -0.01 0.01 13 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.01 0.02 0.04 14 1 0.02 0.01 0.02 -0.29 -0.14 -0.32 -0.33 -0.16 -0.36 15 1 0.01 0.00 0.00 0.42 -0.15 -0.12 0.47 -0.17 -0.13 16 6 0.00 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.03 17 1 0.02 -0.01 0.02 0.33 -0.16 0.36 -0.29 0.15 -0.32 18 1 0.01 0.00 0.00 -0.48 -0.18 0.13 0.42 0.16 -0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.07 -0.01 0.68 0.00 0.00 0.00 0.00 0.00 0.02 23 1 -0.68 0.00 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 58 59 60 A A A Frequencies -- 2737.8370 2741.9655 2751.2822 Red. masses -- 1.0697 1.0704 1.0755 Frc consts -- 4.7243 4.7415 4.7967 IR Inten -- 52.6335 36.3834 186.0384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 1 -0.09 -0.08 0.11 0.07 0.07 -0.09 -0.04 -0.03 0.05 3 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 4 1 0.08 -0.07 -0.10 0.09 -0.08 -0.12 0.02 -0.02 -0.03 5 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 1 0.10 0.59 0.06 0.12 0.70 0.07 0.02 0.13 0.01 7 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 8 1 -0.12 0.69 -0.05 0.11 -0.60 0.05 -0.03 0.16 -0.01 9 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.04 -0.03 10 1 0.05 -0.10 -0.10 0.04 -0.08 -0.08 -0.20 0.42 0.41 11 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.04 0.03 12 1 -0.05 -0.12 0.11 0.03 0.07 -0.07 0.23 0.52 -0.49 13 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.07 0.03 0.08 -0.05 -0.02 -0.05 0.01 0.00 0.01 15 1 -0.12 0.04 0.04 0.10 -0.03 -0.03 -0.01 0.01 0.00 16 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 -0.05 0.02 -0.05 -0.05 0.02 -0.06 0.00 0.00 0.00 18 1 0.08 0.03 -0.02 0.10 0.04 -0.03 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2757.5933 2759.9913 2770.7456 Red. masses -- 1.0841 1.0704 1.0782 Frc consts -- 4.8570 4.8043 4.8768 IR Inten -- 64.6172 64.8999 154.9677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 -0.03 0.03 0.03 0.02 -0.04 2 1 0.11 0.10 -0.14 0.36 0.33 -0.46 -0.36 -0.33 0.46 3 6 -0.01 0.01 0.01 0.03 -0.03 -0.03 0.03 -0.02 -0.04 4 1 0.12 -0.10 -0.15 -0.38 0.33 0.48 -0.35 0.31 0.45 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 0.01 0.07 0.01 0.03 0.17 0.02 0.03 0.17 0.02 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.01 -0.05 0.00 -0.03 0.15 -0.01 0.03 -0.17 0.01 9 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 10 1 -0.23 0.50 0.49 -0.01 0.02 0.02 -0.06 0.13 0.13 11 6 0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 12 1 -0.18 -0.41 0.39 0.00 0.01 -0.01 -0.05 -0.12 0.12 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.02 18 1 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.382341649.798941774.37611 X 0.99982 0.00000 -0.01898 Y -0.00005 1.00000 -0.00251 Z 0.01898 0.00251 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09123 0.05250 0.04881 Rotational constants (GHZ): 1.90096 1.09392 1.01711 1 imaginary frequencies ignored. Zero-point vibrational energy 470428.7 (Joules/Mol) 112.43516 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.45 235.42 254.73 284.65 307.37 (Kelvin) 325.90 340.32 509.51 662.62 743.54 804.02 814.21 999.10 1113.50 1119.03 1141.46 1185.51 1237.20 1262.00 1328.33 1365.12 1377.64 1409.65 1420.31 1437.15 1457.51 1477.88 1505.53 1514.32 1524.66 1570.08 1590.64 1644.20 1645.58 1681.06 1687.46 1713.85 1718.86 1735.38 1830.29 1846.02 1852.29 1855.94 1872.55 1880.04 1939.60 2030.72 2125.15 2298.66 2383.12 3812.96 3822.92 3844.99 3880.44 3930.93 3932.92 3939.13 3945.07 3958.48 3967.56 3971.01 3986.48 Zero-point correction= 0.179177 (Hartree/Particle) Thermal correction to Energy= 0.188580 Thermal correction to Enthalpy= 0.189524 Thermal correction to Gibbs Free Energy= 0.144873 Sum of electronic and zero-point Energies= 0.172015 Sum of electronic and thermal Energies= 0.181418 Sum of electronic and thermal Enthalpies= 0.182362 Sum of electronic and thermal Free Energies= 0.137711 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.336 37.498 93.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.409 Vibrational 116.558 31.537 23.600 Vibration 1 0.599 1.966 4.044 Vibration 2 0.623 1.887 2.508 Vibration 3 0.628 1.871 2.359 Vibration 4 0.637 1.843 2.153 Vibration 5 0.644 1.820 2.012 Vibration 6 0.650 1.801 1.906 Vibration 7 0.655 1.785 1.829 Vibration 8 0.730 1.567 1.148 Vibration 9 0.818 1.338 0.765 Vibration 10 0.872 1.213 0.617 Vibration 11 0.914 1.120 0.526 Vibration 12 0.922 1.105 0.512 Q Log10(Q) Ln(Q) Total Bot 0.230836D-66 -66.636697 -153.436665 Total V=0 0.600831D+16 15.778752 36.331920 Vib (Bot) 0.524709D-80 -80.280081 -184.851719 Vib (Bot) 1 0.278595D+01 0.444973 1.024588 Vib (Bot) 2 0.123418D+01 0.091377 0.210403 Vib (Bot) 3 0.113561D+01 0.055231 0.127174 Vib (Bot) 4 0.100868D+01 0.003754 0.008644 Vib (Bot) 5 0.928344D+00 -0.032291 -0.074353 Vib (Bot) 6 0.870840D+00 -0.060062 -0.138297 Vib (Bot) 7 0.830262D+00 -0.080785 -0.186014 Vib (Bot) 8 0.519600D+00 -0.284331 -0.654697 Vib (Bot) 9 0.369153D+00 -0.432793 -0.996544 Vib (Bot) 10 0.313263D+00 -0.504091 -1.160712 Vib (Bot) 11 0.278441D+00 -0.555266 -1.278548 Vib (Bot) 12 0.273065D+00 -0.563734 -1.298045 Vib (V=0) 0.136574D+03 2.135368 4.916866 Vib (V=0) 1 0.333046D+01 0.522504 1.203110 Vib (V=0) 2 0.183161D+01 0.262833 0.605196 Vib (V=0) 3 0.174081D+01 0.240752 0.554353 Vib (V=0) 4 0.162581D+01 0.211069 0.486004 Vib (V=0) 5 0.155443D+01 0.191571 0.441109 Vib (V=0) 6 0.150417D+01 0.177298 0.408243 Vib (V=0) 7 0.146919D+01 0.167079 0.384713 Vib (V=0) 8 0.122110D+01 0.086751 0.199751 Vib (V=0) 9 0.112151D+01 0.049803 0.114676 Vib (V=0) 10 0.109003D+01 0.037438 0.086204 Vib (V=0) 11 0.107230D+01 0.030317 0.069808 Vib (V=0) 12 0.106971D+01 0.029264 0.067384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.596768D+06 5.775805 13.299283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138862 0.000092832 0.000102981 2 1 0.000006101 -0.000033168 -0.000003850 3 6 0.000160852 -0.000073798 0.000123327 4 1 0.000005282 0.000033236 0.000003154 5 6 -0.013326335 0.005128541 0.008755254 6 1 -0.000035749 -0.000000465 -0.000005776 7 6 -0.013848722 -0.005050698 0.009177920 8 1 -0.000015599 -0.000000985 -0.000011150 9 6 0.013243017 -0.005339417 -0.008847633 10 1 -0.000056907 0.000010189 0.000017823 11 6 0.013818942 0.005242943 -0.009266890 12 1 -0.000042132 0.000000936 0.000007380 13 6 -0.000013509 0.000011419 -0.000025282 14 1 -0.000015065 -0.000024086 0.000031034 15 1 -0.000009330 -0.000016918 0.000012341 16 6 -0.000003950 -0.000020422 -0.000036177 17 1 -0.000011110 0.000024331 0.000033584 18 1 -0.000008696 0.000020138 0.000009746 19 8 0.000010507 0.000063365 -0.000035737 20 8 0.000024875 -0.000071211 -0.000039428 21 6 -0.000002407 0.000005467 -0.000030082 22 1 -0.000010921 -0.000001484 0.000025386 23 1 -0.000008009 -0.000000745 0.000002076 ------------------------------------------------------------------- Cartesian Forces: Max 0.013848722 RMS 0.004115522 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016920470 RMS 0.001906305 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00261 0.00330 0.00471 0.01034 0.01065 Eigenvalues --- 0.01140 0.01683 0.01843 0.01896 0.01966 Eigenvalues --- 0.02339 0.02394 0.02725 0.02967 0.03073 Eigenvalues --- 0.03268 0.03348 0.03647 0.04048 0.04287 Eigenvalues --- 0.04762 0.04809 0.05676 0.06670 0.06678 Eigenvalues --- 0.06990 0.07162 0.07758 0.08398 0.08549 Eigenvalues --- 0.08902 0.09685 0.10102 0.10259 0.10469 Eigenvalues --- 0.11456 0.14325 0.20603 0.23745 0.24240 Eigenvalues --- 0.24571 0.25051 0.25129 0.25157 0.26399 Eigenvalues --- 0.26428 0.26764 0.26841 0.26986 0.27643 Eigenvalues --- 0.28393 0.31134 0.32227 0.32823 0.34680 Eigenvalues --- 0.36153 0.37378 0.41926 0.52714 0.53485 Eigenvalues --- 0.602501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 72.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065463 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05082 0.00002 0.00000 0.00011 0.00011 2.05093 R2 2.69528 0.00052 0.00000 -0.00025 -0.00025 2.69503 R3 2.59585 0.00011 0.00000 -0.00033 -0.00033 2.59551 R4 2.05115 0.00001 0.00000 0.00011 0.00011 2.05126 R5 2.59441 0.00009 0.00000 -0.00039 -0.00039 2.59402 R6 2.06025 -0.00001 0.00000 0.00006 0.00006 2.06031 R7 4.15740 0.01647 0.00000 0.00000 0.00000 4.15740 R8 2.84640 0.00023 0.00000 -0.00001 -0.00001 2.84639 R9 2.06080 0.00000 0.00000 0.00007 0.00007 2.06087 R10 4.11995 0.01692 0.00000 0.00000 0.00000 4.11995 R11 2.84758 0.00021 0.00000 -0.00003 -0.00003 2.84754 R12 2.02519 0.00001 0.00000 0.00007 0.00007 2.02526 R13 2.61171 -0.00128 0.00000 -0.00017 -0.00017 2.61154 R14 2.66817 0.00000 0.00000 -0.00009 -0.00009 2.66808 R15 2.02633 0.00001 0.00000 0.00004 0.00004 2.02638 R16 2.67056 -0.00001 0.00000 -0.00015 -0.00015 2.67041 R17 2.09877 0.00004 0.00000 0.00016 0.00016 2.09894 R18 2.09499 0.00000 0.00000 -0.00002 -0.00002 2.09497 R19 2.91078 0.00058 0.00000 -0.00004 -0.00004 2.91073 R20 2.09876 0.00004 0.00000 0.00015 0.00015 2.09892 R21 2.09527 0.00000 0.00000 0.00001 0.00001 2.09528 R22 2.74633 -0.00009 0.00000 -0.00007 -0.00007 2.74626 R23 2.74714 -0.00009 0.00000 -0.00011 -0.00011 2.74703 R24 2.07358 0.00003 0.00000 0.00014 0.00014 2.07372 R25 2.07534 -0.00001 0.00000 -0.00006 -0.00006 2.07528 A1 2.07934 -0.00007 0.00000 0.00028 0.00028 2.07962 A2 2.12587 -0.00019 0.00000 -0.00025 -0.00025 2.12563 A3 2.06222 0.00031 0.00000 -0.00004 -0.00004 2.06219 A4 2.07873 -0.00007 0.00000 0.00027 0.00027 2.07900 A5 2.06338 0.00033 0.00000 0.00002 0.00002 2.06339 A6 2.12561 -0.00021 0.00000 -0.00028 -0.00028 2.12534 A7 2.11518 0.00023 0.00000 -0.00032 -0.00032 2.11486 A8 1.65001 0.00028 0.00000 -0.00010 -0.00010 1.64991 A9 2.11607 -0.00052 0.00000 0.00022 0.00022 2.11629 A10 1.70472 -0.00059 0.00000 0.00065 0.00065 1.70538 A11 1.99987 0.00024 0.00000 -0.00002 -0.00002 1.99985 A12 1.66013 0.00043 0.00000 -0.00018 -0.00018 1.65995 A13 2.11454 0.00023 0.00000 -0.00018 -0.00018 2.11435 A14 1.65702 0.00023 0.00000 -0.00031 -0.00031 1.65671 A15 2.11324 -0.00050 0.00000 0.00016 0.00016 2.11340 A16 1.70113 -0.00053 0.00000 -0.00006 -0.00006 1.70108 A17 1.99906 0.00023 0.00000 -0.00002 -0.00002 1.99905 A18 1.66875 0.00039 0.00000 0.00050 0.00050 1.66926 A19 1.44683 0.00039 0.00000 -0.00158 -0.00158 1.44526 A20 1.87980 -0.00080 0.00000 0.00025 0.00025 1.88005 A21 1.78240 0.00038 0.00000 0.00124 0.00124 1.78364 A22 2.33954 -0.00001 0.00000 0.00017 0.00017 2.33971 A23 1.94472 -0.00009 0.00000 0.00006 0.00006 1.94478 A24 1.91384 0.00015 0.00000 -0.00006 -0.00006 1.91378 A25 1.88439 -0.00093 0.00000 -0.00037 -0.00037 1.88402 A26 1.45884 0.00047 0.00000 -0.00065 -0.00065 1.45820 A27 1.78336 0.00040 0.00000 0.00067 0.00067 1.78403 A28 2.33513 0.00000 0.00000 0.00007 0.00007 2.33520 A29 1.91212 0.00018 0.00000 0.00003 0.00003 1.91215 A30 1.94228 -0.00011 0.00000 0.00015 0.00015 1.94244 A31 1.87733 -0.00008 0.00000 -0.00001 -0.00001 1.87732 A32 1.92089 -0.00009 0.00000 0.00003 0.00003 1.92093 A33 1.97442 0.00025 0.00000 -0.00011 -0.00011 1.97431 A34 1.84464 0.00003 0.00000 -0.00022 -0.00022 1.84442 A35 1.91123 -0.00031 0.00000 0.00013 0.00013 1.91136 A36 1.93003 0.00017 0.00000 0.00016 0.00016 1.93019 A37 1.97442 0.00026 0.00000 -0.00011 -0.00011 1.97430 A38 1.87802 -0.00006 0.00000 0.00006 0.00006 1.87808 A39 1.92043 -0.00011 0.00000 -0.00001 -0.00001 1.92042 A40 1.91126 -0.00034 0.00000 0.00012 0.00012 1.91138 A41 1.92987 0.00019 0.00000 0.00021 0.00021 1.93008 A42 1.84456 0.00003 0.00000 -0.00028 -0.00028 1.84428 A43 1.86952 -0.00008 0.00000 0.00003 0.00003 1.86955 A44 1.86933 -0.00007 0.00000 0.00007 0.00007 1.86939 A45 1.85966 -0.00018 0.00000 -0.00012 -0.00012 1.85954 A46 1.89746 -0.00005 0.00000 -0.00003 -0.00003 1.89743 A47 1.89014 0.00012 0.00000 0.00001 0.00001 1.89015 A48 1.89692 -0.00005 0.00000 0.00004 0.00004 1.89696 A49 1.88989 0.00013 0.00000 0.00000 0.00000 1.88989 A50 2.02317 0.00000 0.00000 0.00009 0.00009 2.02326 D1 -0.00125 0.00002 0.00000 0.00024 0.00024 -0.00100 D2 -2.95824 -0.00030 0.00000 0.00022 0.00022 -2.95802 D3 2.95409 0.00033 0.00000 0.00018 0.00018 2.95427 D4 -0.00291 0.00001 0.00000 0.00015 0.00015 -0.00275 D5 0.00324 0.00003 0.00000 -0.00023 -0.00023 0.00300 D6 1.78018 -0.00040 0.00000 -0.00054 -0.00054 1.77964 D7 -2.76471 0.00011 0.00000 -0.00010 -0.00010 -2.76481 D8 -2.94686 -0.00030 0.00000 -0.00023 -0.00023 -2.94709 D9 -1.16992 -0.00073 0.00000 -0.00053 -0.00053 -1.17045 D10 0.56838 -0.00022 0.00000 -0.00010 -0.00010 0.56828 D11 2.94046 0.00033 0.00000 0.00052 0.00052 2.94098 D12 1.16357 0.00080 0.00000 -0.00013 -0.00013 1.16344 D13 -0.56065 0.00021 0.00000 0.00010 0.00010 -0.56055 D14 -0.01131 -0.00002 0.00000 0.00043 0.00043 -0.01089 D15 -1.78820 0.00046 0.00000 -0.00022 -0.00022 -1.78842 D16 2.77076 -0.00013 0.00000 0.00001 0.00001 2.77077 D17 1.32247 0.00022 0.00000 0.00030 0.00030 1.32277 D18 -1.01767 0.00021 0.00000 0.00060 0.00060 -1.01707 D19 -3.03264 0.00018 0.00000 0.00000 0.00000 -3.03264 D20 -0.81272 0.00003 0.00000 0.00053 0.00053 -0.81219 D21 3.13032 0.00002 0.00000 0.00083 0.00083 3.13115 D22 1.11535 -0.00001 0.00000 0.00024 0.00024 1.11559 D23 -2.83193 -0.00020 0.00000 0.00048 0.00048 -2.83145 D24 1.11111 -0.00022 0.00000 0.00078 0.00078 1.11189 D25 -0.90386 -0.00024 0.00000 0.00019 0.00019 -0.90367 D26 0.53224 -0.00023 0.00000 -0.00043 -0.00043 0.53180 D27 -1.58124 0.00007 0.00000 -0.00056 -0.00056 -1.58180 D28 2.70036 0.00013 0.00000 -0.00026 -0.00026 2.70010 D29 -2.94669 -0.00033 0.00000 -0.00089 -0.00089 -2.94758 D30 1.22302 -0.00003 0.00000 -0.00101 -0.00101 1.22200 D31 -0.77856 0.00003 0.00000 -0.00071 -0.00071 -0.77927 D32 -1.18636 -0.00074 0.00000 -0.00025 -0.00025 -1.18661 D33 2.98335 -0.00043 0.00000 -0.00037 -0.00037 2.98298 D34 0.98177 -0.00038 0.00000 -0.00007 -0.00007 0.98170 D35 1.01940 -0.00020 0.00000 0.00084 0.00084 1.02023 D36 -1.32074 -0.00021 0.00000 0.00104 0.00104 -1.31970 D37 3.03468 -0.00018 0.00000 0.00103 0.00103 3.03571 D38 -3.12844 -0.00001 0.00000 0.00057 0.00057 -3.12786 D39 0.81461 -0.00003 0.00000 0.00078 0.00078 0.81539 D40 -1.11315 0.00001 0.00000 0.00077 0.00077 -1.11239 D41 -1.10899 0.00021 0.00000 0.00064 0.00064 -1.10835 D42 2.83405 0.00020 0.00000 0.00085 0.00085 2.83490 D43 0.90629 0.00023 0.00000 0.00084 0.00084 0.90713 D44 1.56843 -0.00004 0.00000 -0.00011 -0.00011 1.56832 D45 -2.71322 -0.00009 0.00000 -0.00036 -0.00036 -2.71358 D46 -0.54454 0.00025 0.00000 -0.00020 -0.00020 -0.54474 D47 -1.22265 0.00002 0.00000 0.00005 0.00005 -1.22260 D48 0.77889 -0.00003 0.00000 -0.00020 -0.00020 0.77869 D49 2.94757 0.00031 0.00000 -0.00004 -0.00004 2.94753 D50 -2.98300 0.00037 0.00000 -0.00013 -0.00013 -2.98313 D51 -0.98147 0.00032 0.00000 -0.00037 -0.00037 -0.98184 D52 1.18722 0.00066 0.00000 -0.00021 -0.00021 1.18700 D53 -0.00075 0.00000 0.00000 -0.00077 -0.00077 -0.00152 D54 1.71881 -0.00026 0.00000 -0.00206 -0.00206 1.71675 D55 -1.92972 -0.00008 0.00000 -0.00138 -0.00138 -1.93110 D56 -1.70010 0.00024 0.00000 0.00120 0.00120 -1.69889 D57 0.01946 -0.00001 0.00000 -0.00009 -0.00009 0.01937 D58 2.65412 0.00016 0.00000 0.00060 0.00060 2.65472 D59 1.92562 0.00011 0.00000 0.00077 0.00077 1.92639 D60 -2.63801 -0.00015 0.00000 -0.00052 -0.00052 -2.63853 D61 -0.00335 0.00002 0.00000 0.00016 0.00016 -0.00318 D62 1.97838 -0.00056 0.00000 -0.00044 -0.00044 1.97793 D63 -2.78560 -0.00001 0.00000 -0.00168 -0.00168 -2.78728 D64 -0.01161 0.00010 0.00000 -0.00131 -0.00131 -0.01292 D65 -1.97806 0.00065 0.00000 0.00114 0.00114 -1.97693 D66 0.01691 -0.00014 0.00000 0.00105 0.00105 0.01797 D67 2.77291 0.00000 0.00000 0.00156 0.00156 2.77447 D68 0.00691 -0.00001 0.00000 0.00043 0.00043 0.00734 D69 2.10148 -0.00015 0.00000 0.00052 0.00052 2.10201 D70 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OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 18:38:59 2017.