Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567378/Gau-5938.inp" -scrdir="/scratch/webmo-5066/567378/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5939. 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: EM64L-G09RevD.01 24-Apr-2013 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- 7. O-away-from-methyl DEET (C12H17ON) ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 C 6 B8 7 A7 2 D6 0 N 9 B9 6 A8 7 D7 0 C 10 B10 9 A9 6 D8 0 C 11 B11 10 A10 9 D9 0 H 12 B12 11 A11 10 D10 0 H 12 B13 11 A12 10 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 9 D13 0 H 11 B16 10 A15 9 D14 0 C 10 B17 9 A16 6 D15 0 C 18 B18 10 A17 9 D16 0 H 19 B19 18 A18 10 D17 0 H 19 B20 18 A19 10 D18 0 H 19 B21 18 A20 10 D19 0 H 18 B22 10 A21 9 D20 0 H 18 B23 10 A22 9 D21 0 O 9 B24 6 A23 7 D22 0 H 5 B25 6 A24 7 D23 0 H 4 B26 5 A25 6 D24 0 H 3 B27 2 A26 7 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.51162 B2 1.40144 B3 1.3951 B4 1.39392 B5 1.39925 B6 1.39959 B7 1.08787 B8 1.50866 B9 1.37635 B10 1.47205 B11 1.53026 B12 1.09614 B13 1.09349 B14 1.09639 B15 1.0934 B16 1.09447 B17 1.46713 B18 1.53342 B19 1.09636 B20 1.09552 B21 1.09532 B22 1.08963 B23 1.09691 B24 1.23085 B25 1.08559 B26 1.08686 B27 1.0879 B28 1.09801 B29 1.09488 B30 1.09583 A1 120.82024 A2 120.82901 A3 120.28892 A4 119.83829 A5 118.26278 A6 119.22424 A7 122.23931 A8 119.12044 A9 116.42017 A10 112.34317 A11 111.26014 A12 110.0975 A13 110.32575 A14 108.54314 A15 107.63968 A16 124.48746 A17 113.44605 A18 110.23353 A19 111.7553 A20 110.52911 A21 109.05265 A22 107.67787 A23 119.29407 A24 119.26171 A25 119.86888 A26 119.42265 A27 111.2185 A28 111.53755 A29 111.45981 D1 -177.3949 D2 -0.22967 D3 -1.57771 D4 1.42721 D5 -179.44614 D6 -174.78731 D7 -54.56611 D8 176.16476 D9 -83.55508 D10 -58.87612 D11 61.63573 D12 -178.96212 D13 38.09994 D14 154.76876 D15 -20.16284 D16 -88.19058 D17 -177.8401 D18 -57.85401 D19 62.55759 D20 33.9908 D21 149.52699 D22 123.83244 D23 -177.39343 D24 178.86852 D25 -179.18269 D26 79.0312 D27 -161.1868 D28 -40.41876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5116 estimate D2E/DX2 ! ! R2 R(1,29) 1.098 estimate D2E/DX2 ! ! R3 R(1,30) 1.0949 estimate D2E/DX2 ! ! R4 R(1,31) 1.0958 estimate D2E/DX2 ! ! R5 R(2,3) 1.4014 estimate D2E/DX2 ! ! R6 R(2,7) 1.3996 estimate D2E/DX2 ! ! R7 R(3,4) 1.3951 estimate D2E/DX2 ! ! R8 R(3,28) 1.0879 estimate D2E/DX2 ! ! R9 R(4,5) 1.3939 estimate D2E/DX2 ! ! R10 R(4,27) 1.0869 estimate D2E/DX2 ! ! R11 R(5,6) 1.3992 estimate D2E/DX2 ! ! R12 R(5,26) 1.0856 estimate D2E/DX2 ! ! R13 R(6,7) 1.4013 estimate D2E/DX2 ! ! R14 R(6,9) 1.5087 estimate D2E/DX2 ! ! R15 R(7,8) 1.0879 estimate D2E/DX2 ! ! R16 R(9,10) 1.3763 estimate D2E/DX2 ! ! R17 R(9,25) 1.2309 estimate D2E/DX2 ! ! R18 R(10,11) 1.472 estimate D2E/DX2 ! ! R19 R(10,18) 1.4671 estimate D2E/DX2 ! ! R20 R(11,12) 1.5303 estimate D2E/DX2 ! ! R21 R(11,16) 1.0934 estimate D2E/DX2 ! ! R22 R(11,17) 1.0945 estimate D2E/DX2 ! ! R23 R(12,13) 1.0961 estimate D2E/DX2 ! ! R24 R(12,14) 1.0935 estimate D2E/DX2 ! ! R25 R(12,15) 1.0964 estimate D2E/DX2 ! ! R26 R(18,19) 1.5334 estimate D2E/DX2 ! ! R27 R(18,23) 1.0896 estimate D2E/DX2 ! ! R28 R(18,24) 1.0969 estimate D2E/DX2 ! ! R29 R(19,20) 1.0964 estimate D2E/DX2 ! ! R30 R(19,21) 1.0955 estimate D2E/DX2 ! ! R31 R(19,22) 1.0953 estimate D2E/DX2 ! ! A1 A(2,1,29) 111.2185 estimate D2E/DX2 ! ! A2 A(2,1,30) 111.5375 estimate D2E/DX2 ! ! A3 A(2,1,31) 111.4598 estimate D2E/DX2 ! ! A4 A(29,1,30) 107.3274 estimate D2E/DX2 ! ! A5 A(29,1,31) 107.1064 estimate D2E/DX2 ! ! A6 A(30,1,31) 107.9718 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8202 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.9063 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.2628 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.829 estimate D2E/DX2 ! ! A11 A(2,3,28) 119.4226 estimate D2E/DX2 ! ! A12 A(4,3,28) 119.7455 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2889 estimate D2E/DX2 ! ! A14 A(3,4,27) 119.8407 estimate D2E/DX2 ! ! A15 A(5,4,27) 119.8689 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.8383 estimate D2E/DX2 ! ! A17 A(4,5,26) 120.8983 estimate D2E/DX2 ! ! A18 A(6,5,26) 119.2617 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.3249 estimate D2E/DX2 ! ! A20 A(5,6,9) 118.1612 estimate D2E/DX2 ! ! A21 A(7,6,9) 122.2393 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.4163 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.2242 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.3448 estimate D2E/DX2 ! ! A25 A(6,9,10) 119.1204 estimate D2E/DX2 ! ! A26 A(6,9,25) 119.2941 estimate D2E/DX2 ! ! A27 A(10,9,25) 121.5655 estimate D2E/DX2 ! ! A28 A(9,10,11) 116.4202 estimate D2E/DX2 ! ! A29 A(9,10,18) 124.4875 estimate D2E/DX2 ! ! A30 A(11,10,18) 117.1582 estimate D2E/DX2 ! ! A31 A(10,11,12) 112.3432 estimate D2E/DX2 ! ! A32 A(10,11,16) 108.5431 estimate D2E/DX2 ! ! A33 A(10,11,17) 107.6397 estimate D2E/DX2 ! ! A34 A(12,11,16) 109.8347 estimate D2E/DX2 ! ! A35 A(12,11,17) 110.3442 estimate D2E/DX2 ! ! A36 A(16,11,17) 108.0083 estimate D2E/DX2 ! ! A37 A(11,12,13) 111.2601 estimate D2E/DX2 ! ! A38 A(11,12,14) 110.0975 estimate D2E/DX2 ! ! A39 A(11,12,15) 110.3257 estimate D2E/DX2 ! ! A40 A(13,12,14) 108.6481 estimate D2E/DX2 ! ! A41 A(13,12,15) 108.1882 estimate D2E/DX2 ! ! A42 A(14,12,15) 108.2387 estimate D2E/DX2 ! ! A43 A(10,18,19) 113.446 estimate D2E/DX2 ! ! A44 A(10,18,23) 109.0526 estimate D2E/DX2 ! ! A45 A(10,18,24) 107.6779 estimate D2E/DX2 ! ! A46 A(19,18,23) 109.3887 estimate D2E/DX2 ! ! A47 A(19,18,24) 110.2449 estimate D2E/DX2 ! ! A48 A(23,18,24) 106.8039 estimate D2E/DX2 ! ! A49 A(18,19,20) 110.2335 estimate D2E/DX2 ! ! A50 A(18,19,21) 111.7553 estimate D2E/DX2 ! ! A51 A(18,19,22) 110.5291 estimate D2E/DX2 ! ! A52 A(20,19,21) 107.9003 estimate D2E/DX2 ! ! A53 A(20,19,22) 108.2266 estimate D2E/DX2 ! ! A54 A(21,19,22) 108.0784 estimate D2E/DX2 ! ! D1 D(29,1,2,3) 79.0312 estimate D2E/DX2 ! ! D2 D(29,1,2,7) -99.7596 estimate D2E/DX2 ! ! D3 D(30,1,2,3) -161.1868 estimate D2E/DX2 ! ! D4 D(30,1,2,7) 20.0224 estimate D2E/DX2 ! ! D5 D(31,1,2,3) -40.4188 estimate D2E/DX2 ! ! D6 D(31,1,2,7) 140.7904 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -177.3949 estimate D2E/DX2 ! ! D8 D(1,2,3,28) 1.9952 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 1.4272 estimate D2E/DX2 ! ! D10 D(7,2,3,28) -179.1827 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 177.9715 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -0.6251 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.8495 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.4461 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.2297 estimate D2E/DX2 ! ! D16 D(2,3,4,27) 179.3242 estimate D2E/DX2 ! ! D17 D(28,3,4,5) -179.6178 estimate D2E/DX2 ! ! D18 D(28,3,4,27) -0.0639 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -1.5777 estimate D2E/DX2 ! ! D20 D(3,4,5,26) 177.9414 estimate D2E/DX2 ! ! D21 D(27,4,5,6) 178.8685 estimate D2E/DX2 ! ! D22 D(27,4,5,26) -1.6124 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 2.1335 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 176.2508 estimate D2E/DX2 ! ! D25 D(26,5,6,7) -177.3934 estimate D2E/DX2 ! ! D26 D(26,5,6,9) -3.2762 estimate D2E/DX2 ! ! D27 D(5,6,7,2) -0.92 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 177.675 estimate D2E/DX2 ! ! D29 D(9,6,7,2) -174.7873 estimate D2E/DX2 ! ! D30 D(9,6,7,8) 3.8076 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 131.4983 estimate D2E/DX2 ! ! D32 D(5,6,9,25) -50.1031 estimate D2E/DX2 ! ! D33 D(7,6,9,10) -54.5661 estimate D2E/DX2 ! ! D34 D(7,6,9,25) 123.8324 estimate D2E/DX2 ! ! D35 D(6,9,10,11) 176.1648 estimate D2E/DX2 ! ! D36 D(6,9,10,18) -20.1628 estimate D2E/DX2 ! ! D37 D(25,9,10,11) -2.196 estimate D2E/DX2 ! ! D38 D(25,9,10,18) 161.4764 estimate D2E/DX2 ! ! D39 D(9,10,11,12) -83.5551 estimate D2E/DX2 ! ! D40 D(9,10,11,16) 38.0999 estimate D2E/DX2 ! ! D41 D(9,10,11,17) 154.7688 estimate D2E/DX2 ! ! D42 D(18,10,11,12) 111.5407 estimate D2E/DX2 ! ! D43 D(18,10,11,16) -126.8043 estimate D2E/DX2 ! ! D44 D(18,10,11,17) -10.1355 estimate D2E/DX2 ! ! D45 D(9,10,18,19) -88.1906 estimate D2E/DX2 ! ! D46 D(9,10,18,23) 33.9908 estimate D2E/DX2 ! ! D47 D(9,10,18,24) 149.527 estimate D2E/DX2 ! ! D48 D(11,10,18,19) 75.3723 estimate D2E/DX2 ! ! D49 D(11,10,18,23) -162.4463 estimate D2E/DX2 ! ! D50 D(11,10,18,24) -46.9102 estimate D2E/DX2 ! ! D51 D(10,11,12,13) -58.8761 estimate D2E/DX2 ! ! D52 D(10,11,12,14) 61.6357 estimate D2E/DX2 ! ! D53 D(10,11,12,15) -178.9621 estimate D2E/DX2 ! ! D54 D(16,11,12,13) -179.7914 estimate D2E/DX2 ! ! D55 D(16,11,12,14) -59.2796 estimate D2E/DX2 ! ! D56 D(16,11,12,15) 60.1226 estimate D2E/DX2 ! ! D57 D(17,11,12,13) 61.2445 estimate D2E/DX2 ! ! D58 D(17,11,12,14) -178.2437 estimate D2E/DX2 ! ! D59 D(17,11,12,15) -58.8415 estimate D2E/DX2 ! ! D60 D(10,18,19,20) -177.8401 estimate D2E/DX2 ! ! D61 D(10,18,19,21) -57.854 estimate D2E/DX2 ! ! D62 D(10,18,19,22) 62.5576 estimate D2E/DX2 ! ! D63 D(23,18,19,20) 60.1654 estimate D2E/DX2 ! ! D64 D(23,18,19,21) -179.8485 estimate D2E/DX2 ! ! D65 D(23,18,19,22) -59.4369 estimate D2E/DX2 ! ! D66 D(24,18,19,20) -56.9934 estimate D2E/DX2 ! ! D67 D(24,18,19,21) 62.9926 estimate D2E/DX2 ! ! D68 D(24,18,19,22) -176.5958 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 163 maximum allowed number of steps= 186. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.511619 3 6 0 1.203530 0.000000 2.229643 4 6 0 1.204378 -0.054450 3.623680 5 6 0 0.001386 -0.105106 4.326010 6 6 0 -1.212557 -0.067934 3.631135 7 6 0 -1.200596 -0.025341 2.230500 8 1 0 -2.143939 -0.034892 1.688760 9 6 0 -2.489829 -0.211646 4.421065 10 7 0 -3.513924 0.682656 4.207085 11 6 0 -4.763657 0.436108 4.944850 12 6 0 -5.663078 -0.582743 4.241516 13 1 0 -5.927857 -0.248814 3.231613 14 1 0 -5.152769 -1.547080 4.168364 15 1 0 -6.590409 -0.727362 4.808278 16 1 0 -4.511192 0.078734 5.946885 17 1 0 -5.282409 1.394292 5.048072 18 6 0 -3.347173 2.005793 3.595541 19 6 0 -3.011413 3.107776 4.607612 20 1 0 -2.936467 4.077420 4.101461 21 1 0 -3.778391 3.192270 5.385274 22 1 0 -2.053127 2.901454 5.096326 23 1 0 -2.560448 1.953447 2.843468 24 1 0 -4.276766 2.247423 3.065744 25 8 0 -2.603015 -1.141953 5.219012 26 1 0 -0.009156 -0.181112 5.408881 27 1 0 2.147398 -0.064707 4.163928 28 1 0 2.147683 0.032991 1.690185 29 1 0 0.194760 -1.004877 -0.397399 30 1 0 -0.964024 0.328428 -0.401943 31 1 0 0.776443 0.661243 -0.400906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511619 0.000000 3 C 2.533731 1.401444 0.000000 4 C 3.818973 2.431933 1.395101 0.000000 5 C 4.327287 2.816354 2.418874 1.393924 0.000000 6 C 3.828845 2.442797 2.793971 2.416985 1.399247 7 C 2.533220 1.399594 2.404260 2.779514 2.417082 8 H 2.729396 2.151527 3.391065 3.867237 3.400358 9 C 5.078371 3.835221 4.299770 3.782552 2.495303 10 N 5.523879 4.480984 5.160491 4.811035 3.604458 11 C 6.879983 5.888098 6.570378 6.132176 4.835444 12 C 7.099331 6.313667 7.178965 6.915401 5.685194 13 H 6.756088 6.177360 7.205730 7.145647 6.031109 14 H 6.805861 6.000232 6.823096 6.552705 5.354387 15 H 8.190365 7.404763 8.241596 7.912951 6.638641 16 H 7.464751 6.326820 6.817782 6.171124 4.798375 17 H 7.438476 6.508025 7.207982 6.797511 5.539680 18 C 5.306099 4.423743 5.157304 4.996199 4.025211 19 C 6.321152 5.320907 5.751413 5.361035 4.413488 20 H 6.486153 5.652918 6.104805 5.869176 5.116144 21 H 7.312182 6.282677 6.705829 6.202612 5.126544 22 H 6.213397 5.048157 5.219399 4.638684 3.722071 23 H 4.296180 3.485064 4.284889 4.337545 3.605352 24 H 5.721925 5.075130 5.981942 5.971002 5.042346 25 O 5.942881 4.671671 4.972944 4.268957 2.942008 26 H 5.411920 3.901479 3.407486 2.162325 1.085586 27 H 4.685489 3.413247 2.153261 1.086858 2.152503 28 H 2.733195 2.155346 1.087900 2.153108 3.401945 29 H 1.098014 2.166116 2.988101 4.253436 4.812232 30 H 1.094881 2.167700 3.425113 4.588486 4.844946 31 H 1.095825 2.167454 2.745803 4.110066 4.850952 6 7 8 9 10 6 C 0.000000 7 C 1.401333 0.000000 8 H 2.154387 1.087874 0.000000 9 C 1.508663 2.548608 2.759777 0.000000 10 N 2.488251 3.124041 2.955283 1.376348 0.000000 11 C 3.819714 4.502892 4.205578 2.421618 1.472045 12 C 4.521585 4.926320 4.381900 3.199916 2.494251 13 H 4.735650 4.837268 4.091967 3.638161 2.765186 14 H 4.242848 4.657325 4.181891 2.989731 2.767497 15 H 5.544529 6.015634 5.475583 4.150983 3.437200 16 H 4.033014 4.978192 4.873236 2.549188 2.094319 17 H 4.550770 5.158998 4.814306 3.281871 2.083560 18 C 2.976271 3.255247 3.041050 2.516657 1.467134 19 C 3.778164 4.329681 4.375908 3.365325 2.508814 20 H 4.514092 4.831811 4.833254 4.324086 3.445146 21 H 4.504380 5.191402 5.172063 3.765201 2.785002 22 H 3.416227 4.184005 4.499098 3.215288 2.801382 23 H 2.554057 2.478009 2.336734 2.679818 2.093675 24 H 3.881999 3.914832 3.413796 3.328222 2.081606 25 O 2.368173 3.484940 3.728138 1.230855 2.276610 26 H 2.149736 3.397926 4.291617 2.670291 3.804446 27 H 3.401938 3.866363 4.954081 4.646674 5.710602 28 H 3.881840 3.392096 4.292158 5.387399 6.229818 29 H 4.368924 3.132470 3.280616 5.572596 6.148445 30 H 4.060122 2.666623 2.428011 5.087353 5.279262 31 H 4.554687 3.362199 3.657860 5.889131 6.296133 11 12 13 14 15 11 C 0.000000 12 C 1.530260 0.000000 13 H 2.181664 1.096139 0.000000 14 H 2.165035 1.093487 1.778696 0.000000 15 H 2.170101 1.096392 1.775909 1.774327 0.000000 16 H 1.093403 2.161637 3.080086 2.493598 2.503869 17 H 1.094474 2.168896 2.532967 3.072843 2.503953 18 C 2.508181 3.532877 3.446103 4.026315 4.411286 19 C 3.212771 4.559089 4.654645 5.142571 5.249549 20 H 4.160418 5.401032 5.331167 6.045781 6.077566 21 H 2.959924 4.371608 4.593421 5.082443 4.858383 22 H 3.667131 5.089409 5.330561 5.500759 5.817062 23 H 3.401801 4.244186 4.042283 4.552929 5.223772 24 H 2.654988 3.363650 2.997468 4.047395 4.151953 25 O 2.689575 3.260706 3.975176 2.787335 4.029876 26 H 4.816801 5.787131 6.306830 5.464568 6.631140 27 H 6.973044 7.828022 8.130981 7.449154 8.786556 28 H 7.649965 8.239928 8.226163 7.869853 9.308861 29 H 7.429803 7.484117 7.157360 7.052393 8.556554 30 H 6.560259 6.668813 6.178639 6.476945 7.740627 31 H 7.701981 8.035361 7.679260 7.804517 9.128764 16 17 18 19 20 16 H 0.000000 17 H 1.770123 0.000000 18 C 3.255352 2.495780 0.000000 19 C 3.635669 2.878794 1.533424 0.000000 20 H 4.677054 3.687640 2.171698 1.096364 0.000000 21 H 3.247540 2.368227 2.190165 1.095515 1.772146 22 H 3.838396 3.564004 2.174654 1.095319 1.775653 23 H 4.117177 3.547111 1.089628 2.155933 2.497038 24 H 3.613744 2.380918 1.096911 2.172253 2.493591 25 O 2.379289 3.693360 3.619079 4.312864 5.348080 26 H 4.541509 5.515368 4.383276 4.524640 5.330441 27 H 6.894660 7.623150 5.899181 6.072465 6.557958 28 H 7.903303 8.266487 6.141316 6.676972 6.929664 29 H 7.973089 8.087555 6.128050 7.227973 7.474896 30 H 7.276838 7.034712 4.947002 6.083766 6.182728 31 H 8.282081 8.181589 5.897763 6.739334 6.762195 21 22 23 24 25 21 H 0.000000 22 H 1.773303 0.000000 23 H 3.078773 2.496289 0.000000 24 H 2.553690 3.081492 1.755442 0.000000 25 O 4.493845 4.082471 3.902117 4.350388 0.000000 26 H 5.058399 3.711836 4.200807 5.440641 2.772611 27 H 6.871285 5.226077 5.289648 6.915334 4.983983 28 H 7.665056 6.121820 5.213896 6.933211 6.033427 29 H 8.175652 7.105873 5.181320 6.524214 6.276178 30 H 7.043730 6.167460 3.965092 5.165429 6.036841 31 H 7.786687 6.576060 4.830176 6.329973 6.801157 26 27 28 29 30 26 H 0.000000 27 H 2.492826 0.000000 28 H 4.304241 2.475672 0.000000 29 H 5.867969 5.049993 3.041231 0.000000 30 H 5.910759 5.539195 3.761250 1.766495 0.000000 31 H 5.922867 4.821228 2.578306 1.764744 1.772002 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.409495 -1.945005 -0.809095 2 6 0 -2.679782 -0.700222 -0.358510 3 6 0 -3.378966 0.382066 0.192706 4 6 0 -2.712691 1.551836 0.558794 5 6 0 -1.333845 1.659367 0.384887 6 6 0 -0.610382 0.577238 -0.128426 7 6 0 -1.292266 -0.588064 -0.503712 8 1 0 -0.735114 -1.415271 -0.938200 9 6 0 0.865144 0.763290 -0.381945 10 7 0 1.749296 -0.183313 0.083408 11 6 0 3.164492 0.011562 -0.271783 12 6 0 3.495359 -0.532866 -1.663121 13 1 0 3.274351 -1.604176 -1.733625 14 1 0 2.911408 -0.004710 -2.421913 15 1 0 4.558976 -0.387463 -1.885949 16 1 0 3.389844 1.080613 -0.228468 17 1 0 3.769623 -0.492851 0.487992 18 6 0 1.453536 -1.140535 1.155198 19 6 0 1.770567 -0.604606 2.556504 20 1 0 1.566893 -1.373126 3.311427 21 1 0 2.821652 -0.310441 2.650532 22 1 0 1.151281 0.270142 2.782389 23 1 0 0.401153 -1.418246 1.103665 24 1 0 2.031910 -2.051328 0.957324 25 8 0 1.247200 1.740987 -1.024707 26 1 0 -0.810236 2.576751 0.635361 27 1 0 -3.272444 2.385491 0.974673 28 1 0 -4.456198 0.310020 0.326525 29 1 0 -3.880200 -1.796612 -1.789937 30 1 0 -2.730014 -2.798781 -0.899300 31 1 0 -4.205572 -2.219073 -0.107682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1029393 0.3979515 0.3874685 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 887.3453020588 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.73D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -597.457059484 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.58332 -14.77350 -10.64066 -10.58138 -10.56931 Alpha occ. eigenvalues -- -10.56003 -10.55815 -10.55053 -10.54861 -10.54733 Alpha occ. eigenvalues -- -10.54685 -10.54139 -10.53722 -10.52596 -1.15119 Alpha occ. eigenvalues -- -1.03912 -0.96880 -0.88052 -0.86953 -0.85778 Alpha occ. eigenvalues -- -0.83039 -0.78263 -0.74036 -0.72952 -0.69738 Alpha occ. eigenvalues -- -0.67270 -0.61283 -0.59487 -0.56873 -0.56131 Alpha occ. eigenvalues -- -0.54196 -0.51819 -0.51408 -0.50317 -0.49720 Alpha occ. eigenvalues -- -0.49230 -0.47748 -0.47384 -0.46393 -0.45699 Alpha occ. eigenvalues -- -0.44676 -0.43595 -0.43125 -0.42407 -0.42039 Alpha occ. eigenvalues -- -0.41047 -0.40420 -0.40063 -0.33101 -0.30888 Alpha occ. eigenvalues -- -0.30065 -0.29687 Alpha virt. eigenvalues -- 0.00151 0.01893 0.05599 0.06970 0.07530 Alpha virt. eigenvalues -- 0.08467 0.09105 0.09962 0.11145 0.12403 Alpha virt. eigenvalues -- 0.12609 0.13445 0.13783 0.13827 0.14709 Alpha virt. eigenvalues -- 0.15498 0.15813 0.16275 0.16988 0.17638 Alpha virt. eigenvalues -- 0.18525 0.18895 0.19929 0.21754 0.22411 Alpha virt. eigenvalues -- 0.24386 0.25218 0.26078 0.26428 0.27390 Alpha virt. eigenvalues -- 0.28300 0.29179 0.30111 0.30678 0.31708 Alpha virt. eigenvalues -- 0.32310 0.32652 0.32839 0.33320 0.34710 Alpha virt. eigenvalues -- 0.34841 0.35640 0.36128 0.37568 0.38436 Alpha virt. eigenvalues -- 0.38921 0.39584 0.40169 0.40965 0.42319 Alpha virt. eigenvalues -- 0.42559 0.43196 0.43746 0.44755 0.45424 Alpha virt. eigenvalues -- 0.46198 0.46347 0.46990 0.47424 0.47967 Alpha virt. eigenvalues -- 0.48145 0.48526 0.48749 0.49197 0.49780 Alpha virt. eigenvalues -- 0.50066 0.50657 0.50941 0.51485 0.52185 Alpha virt. eigenvalues -- 0.52436 0.52711 0.53354 0.53880 0.54301 Alpha virt. eigenvalues -- 0.55087 0.55696 0.56316 0.57043 0.59038 Alpha virt. eigenvalues -- 0.59477 0.60702 0.60779 0.61804 0.62218 Alpha virt. eigenvalues -- 0.63765 0.65067 0.65884 0.66742 0.67740 Alpha virt. eigenvalues -- 0.69047 0.69778 0.70449 0.71866 0.72704 Alpha virt. eigenvalues -- 0.73126 0.73464 0.73879 0.75255 0.76946 Alpha virt. eigenvalues -- 0.77715 0.78434 0.79263 0.79825 0.82096 Alpha virt. eigenvalues -- 0.82847 0.83292 0.84082 0.84754 0.86243 Alpha virt. eigenvalues -- 0.86614 0.87342 0.88483 0.90334 0.90680 Alpha virt. eigenvalues -- 0.90868 0.91624 0.92148 0.93192 0.94468 Alpha virt. eigenvalues -- 0.95598 0.97883 0.98357 0.99060 0.99454 Alpha virt. eigenvalues -- 1.00379 1.00802 1.01607 1.02400 1.03149 Alpha virt. eigenvalues -- 1.03389 1.04051 1.05043 1.05354 1.06443 Alpha virt. eigenvalues -- 1.07262 1.07987 1.08877 1.09628 1.10257 Alpha virt. eigenvalues -- 1.10995 1.11261 1.12370 1.12426 1.13102 Alpha virt. eigenvalues -- 1.13772 1.15805 1.16477 1.16701 1.18337 Alpha virt. eigenvalues -- 1.19120 1.19513 1.20094 1.22114 1.22752 Alpha virt. eigenvalues -- 1.22850 1.23252 1.24390 1.24660 1.25320 Alpha virt. eigenvalues -- 1.27039 1.27582 1.27697 1.28314 1.29256 Alpha virt. eigenvalues -- 1.30657 1.31673 1.32571 1.33363 1.33652 Alpha virt. eigenvalues -- 1.34375 1.34886 1.35099 1.35508 1.36414 Alpha virt. eigenvalues -- 1.37021 1.37798 1.38293 1.38902 1.40215 Alpha virt. eigenvalues -- 1.41320 1.42676 1.43133 1.43912 1.44354 Alpha virt. eigenvalues -- 1.45128 1.45838 1.47228 1.48722 1.49085 Alpha virt. eigenvalues -- 1.50513 1.51009 1.52346 1.52803 1.53527 Alpha virt. eigenvalues -- 1.54328 1.55535 1.56619 1.57899 1.58183 Alpha virt. eigenvalues -- 1.58818 1.60828 1.61091 1.61991 1.62915 Alpha virt. eigenvalues -- 1.63787 1.64702 1.66237 1.67082 1.68867 Alpha virt. eigenvalues -- 1.70488 1.75551 1.77947 1.80355 1.81962 Alpha virt. eigenvalues -- 1.84363 1.86727 1.90597 1.94001 1.96785 Alpha virt. eigenvalues -- 1.99133 2.01827 2.04308 2.06928 2.09328 Alpha virt. eigenvalues -- 2.10508 2.13477 2.14007 2.17894 2.19456 Alpha virt. eigenvalues -- 2.21906 2.22815 2.24971 2.25769 2.26602 Alpha virt. eigenvalues -- 2.28520 2.29189 2.30054 2.32041 2.32531 Alpha virt. eigenvalues -- 2.36085 2.36849 2.37523 2.39037 2.40106 Alpha virt. eigenvalues -- 2.41828 2.42438 2.43417 2.44994 2.45288 Alpha virt. eigenvalues -- 2.46464 2.47278 2.47752 2.48857 2.49643 Alpha virt. eigenvalues -- 2.51347 2.52501 2.53097 2.55286 2.55627 Alpha virt. eigenvalues -- 2.57057 2.57218 2.58186 2.59043 2.60402 Alpha virt. eigenvalues -- 2.62846 2.63198 2.63747 2.64531 2.65140 Alpha virt. eigenvalues -- 2.66154 2.66543 2.68206 2.69836 2.70730 Alpha virt. eigenvalues -- 2.72957 2.74050 2.74961 2.75389 2.76175 Alpha virt. eigenvalues -- 2.76944 2.77379 2.78500 2.79488 2.80417 Alpha virt. eigenvalues -- 2.81104 2.81999 2.82232 2.83132 2.84399 Alpha virt. eigenvalues -- 2.84696 2.85658 2.85717 2.86598 2.87258 Alpha virt. eigenvalues -- 2.89028 2.89254 2.90225 2.90938 2.92380 Alpha virt. eigenvalues -- 2.93446 2.93588 2.94430 2.95690 2.96010 Alpha virt. eigenvalues -- 2.97436 2.97561 2.98654 2.99229 2.99899 Alpha virt. eigenvalues -- 3.00383 3.00720 3.01917 3.02343 3.03239 Alpha virt. eigenvalues -- 3.03731 3.04537 3.04881 3.05418 3.05855 Alpha virt. eigenvalues -- 3.06598 3.07917 3.08420 3.08614 3.08961 Alpha virt. eigenvalues -- 3.09743 3.10680 3.11075 3.11202 3.11882 Alpha virt. eigenvalues -- 3.12679 3.13783 3.14101 3.15056 3.15453 Alpha virt. eigenvalues -- 3.16005 3.17627 3.18125 3.18955 3.20412 Alpha virt. eigenvalues -- 3.20737 3.21657 3.22265 3.22919 3.23640 Alpha virt. eigenvalues -- 3.25644 3.26623 3.26917 3.27954 3.28893 Alpha virt. eigenvalues -- 3.29157 3.30208 3.31529 3.31859 3.32397 Alpha virt. eigenvalues -- 3.32983 3.33640 3.34329 3.34963 3.35568 Alpha virt. eigenvalues -- 3.36894 3.37590 3.38588 3.38762 3.39960 Alpha virt. eigenvalues -- 3.40216 3.40427 3.41310 3.42112 3.42876 Alpha virt. eigenvalues -- 3.43530 3.44164 3.44628 3.46335 3.46558 Alpha virt. eigenvalues -- 3.47434 3.48171 3.48470 3.49168 3.50373 Alpha virt. eigenvalues -- 3.51850 3.52604 3.53085 3.54620 3.55213 Alpha virt. eigenvalues -- 3.55718 3.56632 3.57435 3.58978 3.59621 Alpha virt. eigenvalues -- 3.62619 3.64957 3.65562 3.65932 3.66798 Alpha virt. eigenvalues -- 3.67279 3.67938 3.69261 3.70593 3.71056 Alpha virt. eigenvalues -- 3.72458 3.73040 3.73946 3.74674 3.75894 Alpha virt. eigenvalues -- 3.77030 3.77707 3.78259 3.78324 3.78990 Alpha virt. eigenvalues -- 3.79853 3.80562 3.81603 3.82757 3.83626 Alpha virt. eigenvalues -- 3.83789 3.84243 3.85402 3.86116 3.86869 Alpha virt. eigenvalues -- 3.87655 3.88037 3.89607 3.89714 3.90864 Alpha virt. eigenvalues -- 3.91682 3.92628 3.92983 3.93643 3.94596 Alpha virt. eigenvalues -- 3.95536 3.96683 3.98215 3.99407 3.99813 Alpha virt. eigenvalues -- 3.99966 4.00437 4.01374 4.02112 4.03326 Alpha virt. eigenvalues -- 4.03807 4.04445 4.05056 4.05225 4.06074 Alpha virt. eigenvalues -- 4.07116 4.07767 4.09012 4.09352 4.10114 Alpha virt. eigenvalues -- 4.10998 4.11929 4.12599 4.13896 4.14320 Alpha virt. eigenvalues -- 4.15115 4.16698 4.18227 4.18560 4.18891 Alpha virt. eigenvalues -- 4.21352 4.22261 4.22996 4.24139 4.25180 Alpha virt. eigenvalues -- 4.25713 4.26825 4.27591 4.27938 4.29122 Alpha virt. eigenvalues -- 4.29489 4.30218 4.31417 4.32307 4.32841 Alpha virt. eigenvalues -- 4.33139 4.36452 4.37169 4.38574 4.39725 Alpha virt. eigenvalues -- 4.41810 4.42630 4.43803 4.45878 4.46918 Alpha virt. eigenvalues -- 4.47554 4.48902 4.50347 4.52414 4.55672 Alpha virt. eigenvalues -- 4.58277 4.62701 4.63423 4.66068 4.68099 Alpha virt. eigenvalues -- 4.68757 4.68854 4.69094 4.71108 4.71569 Alpha virt. eigenvalues -- 4.75076 4.76821 4.77590 4.77935 4.78988 Alpha virt. eigenvalues -- 4.79670 4.81362 4.81473 4.82954 4.84636 Alpha virt. eigenvalues -- 4.85293 4.85928 4.87028 4.88016 4.89020 Alpha virt. eigenvalues -- 4.90978 4.91273 4.93777 4.94450 4.95590 Alpha virt. eigenvalues -- 4.96668 4.99567 5.01018 5.01428 5.02380 Alpha virt. eigenvalues -- 5.04534 5.05494 5.07505 5.08406 5.10839 Alpha virt. eigenvalues -- 5.12096 5.12940 5.15335 5.18472 5.20660 Alpha virt. eigenvalues -- 5.21419 5.21910 5.22506 5.23226 5.25125 Alpha virt. eigenvalues -- 5.26483 5.26598 5.27589 5.28317 5.28722 Alpha virt. eigenvalues -- 5.29822 5.30919 5.31473 5.32334 5.33990 Alpha virt. eigenvalues -- 5.36760 5.37861 5.38736 5.40523 5.41837 Alpha virt. eigenvalues -- 5.42844 5.43912 5.47598 5.48076 5.49511 Alpha virt. eigenvalues -- 5.54892 5.57717 5.59975 5.61658 5.67365 Alpha virt. eigenvalues -- 5.70248 5.72503 5.75188 5.76282 5.79120 Alpha virt. eigenvalues -- 5.79619 5.81397 5.81771 5.85275 5.86979 Alpha virt. eigenvalues -- 5.88639 5.92312 5.93966 5.96491 5.97943 Alpha virt. eigenvalues -- 6.01947 6.05949 6.16439 6.23316 6.33063 Alpha virt. eigenvalues -- 6.47154 6.55461 6.57743 6.78102 6.88113 Alpha virt. eigenvalues -- 7.06361 7.13041 8.72032 10.13144 11.63903 Alpha virt. eigenvalues -- 12.09617 12.45680 12.81913 12.84812 12.95681 Alpha virt. eigenvalues -- 13.23004 13.36787 13.37978 13.47168 13.71090 Alpha virt. eigenvalues -- 15.31726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936898 0.325967 -0.058588 0.004513 -0.000515 0.007940 2 C 0.325967 5.049629 0.470952 -0.061951 -0.023953 -0.083884 3 C -0.058588 0.470952 4.957570 0.498865 -0.049458 -0.034607 4 C 0.004513 -0.061951 0.498865 4.903605 0.497676 -0.063205 5 C -0.000515 -0.023953 -0.049458 0.497676 4.972707 0.378590 6 C 0.007940 -0.083884 -0.034607 -0.063205 0.378590 5.310212 7 C -0.060442 0.457892 -0.035983 -0.047892 -0.017277 0.402557 8 H -0.004910 -0.035415 0.005740 -0.001082 0.008837 -0.051989 9 C -0.000315 0.001376 0.000286 0.003687 -0.043088 0.325135 10 N 0.000003 0.001382 0.000124 -0.000434 0.006480 -0.086335 11 C 0.000000 -0.000040 -0.000003 0.000018 -0.000932 0.013028 12 C 0.000000 -0.000008 0.000000 0.000000 0.000095 -0.001179 13 H 0.000000 0.000008 0.000000 0.000000 0.000010 -0.000110 14 H 0.000000 -0.000007 -0.000001 0.000002 -0.000115 0.001146 15 H 0.000000 0.000001 0.000000 0.000000 0.000004 0.000011 16 H 0.000000 0.000019 -0.000001 0.000003 0.000146 0.001796 17 H 0.000000 0.000004 0.000000 0.000000 0.000003 0.000153 18 C 0.000122 -0.000330 -0.000281 0.000311 0.002980 0.007545 19 C -0.000004 0.000227 0.000031 -0.000085 -0.000232 -0.005331 20 H 0.000000 -0.000034 0.000003 -0.000003 -0.000109 -0.000019 21 H 0.000000 0.000003 0.000000 0.000005 0.000071 0.000179 22 H 0.000001 -0.000194 -0.000010 0.000000 0.000627 0.002349 23 H -0.000109 0.000766 -0.000179 0.000079 -0.002760 0.015665 24 H -0.000004 -0.000246 0.000010 -0.000018 -0.000095 -0.000824 25 O 0.000000 -0.000563 0.000249 -0.000203 0.014679 -0.111623 26 H 0.000055 -0.000925 0.007010 -0.042561 0.428138 -0.067079 27 H -0.000251 0.007264 -0.053168 0.434640 -0.052985 0.009294 28 H -0.004473 -0.060618 0.425265 -0.042549 0.006919 -0.001161 29 H 0.395356 -0.038794 -0.004627 -0.000306 0.000214 -0.000632 30 H 0.417689 -0.047548 0.006225 -0.000232 -0.000032 0.001153 31 H 0.411568 -0.043937 -0.009133 0.000311 0.000049 -0.000463 7 8 9 10 11 12 1 C -0.060442 -0.004910 -0.000315 0.000003 0.000000 0.000000 2 C 0.457892 -0.035415 0.001376 0.001382 -0.000040 -0.000008 3 C -0.035983 0.005740 0.000286 0.000124 -0.000003 0.000000 4 C -0.047892 -0.001082 0.003687 -0.000434 0.000018 0.000000 5 C -0.017277 0.008837 -0.043088 0.006480 -0.000932 0.000095 6 C 0.402557 -0.051989 0.325135 -0.086335 0.013028 -0.001179 7 C 5.080963 0.399301 -0.037422 0.014308 -0.001687 0.000028 8 H 0.399301 0.536580 -0.002254 0.008384 -0.000792 0.000236 9 C -0.037422 -0.002254 4.618330 0.348805 -0.049650 -0.003316 10 N 0.014308 0.008384 0.348805 6.644693 0.255106 -0.028550 11 C -0.001687 -0.000792 -0.049650 0.255106 5.007501 0.320754 12 C 0.000028 0.000236 -0.003316 -0.028550 0.320754 4.940071 13 H -0.000028 0.000138 -0.000412 -0.000600 -0.039147 0.397601 14 H 0.000016 -0.000093 0.003568 -0.011598 -0.026848 0.401227 15 H 0.000010 0.000012 0.000282 0.006679 -0.041453 0.402303 16 H -0.000018 0.000071 -0.008308 -0.041862 0.390309 -0.043896 17 H 0.000068 0.000045 0.006664 -0.046922 0.416532 -0.048432 18 C -0.014324 -0.002052 -0.033677 0.286741 -0.033159 -0.001676 19 C 0.002045 0.000864 -0.001872 -0.044597 -0.010843 0.000125 20 H -0.000049 -0.000067 0.000249 0.006533 0.000112 0.000060 21 H -0.000101 -0.000014 -0.001016 -0.004677 0.002157 0.000065 22 H 0.000393 0.000006 0.001779 -0.001987 0.000029 -0.000034 23 H -0.009420 -0.007538 -0.012351 -0.035409 0.007880 -0.000294 24 H 0.000938 -0.000276 0.002966 -0.047383 -0.004285 0.001971 25 O 0.006549 -0.000184 0.723414 -0.147930 0.008547 -0.012161 26 H 0.008949 -0.000089 -0.000975 0.000551 -0.000185 0.000011 27 H -0.001192 0.000060 -0.000179 0.000005 0.000000 0.000000 28 H 0.008757 -0.000299 0.000067 -0.000001 0.000000 0.000000 29 H 0.001023 0.000134 -0.000006 0.000000 0.000000 0.000000 30 H -0.007592 0.002139 -0.000006 -0.000021 0.000000 0.000000 31 H 0.006510 0.000162 0.000010 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000122 2 C 0.000008 -0.000007 0.000001 0.000019 0.000004 -0.000330 3 C 0.000000 -0.000001 0.000000 -0.000001 0.000000 -0.000281 4 C 0.000000 0.000002 0.000000 0.000003 0.000000 0.000311 5 C 0.000010 -0.000115 0.000004 0.000146 0.000003 0.002980 6 C -0.000110 0.001146 0.000011 0.001796 0.000153 0.007545 7 C -0.000028 0.000016 0.000010 -0.000018 0.000068 -0.014324 8 H 0.000138 -0.000093 0.000012 0.000071 0.000045 -0.002052 9 C -0.000412 0.003568 0.000282 -0.008308 0.006664 -0.033677 10 N -0.000600 -0.011598 0.006679 -0.041862 -0.046922 0.286741 11 C -0.039147 -0.026848 -0.041453 0.390309 0.416532 -0.033159 12 C 0.397601 0.401227 0.402303 -0.043896 -0.048432 -0.001676 13 H 0.602401 -0.034479 -0.032739 0.007189 -0.006268 0.001021 14 H -0.034479 0.548965 -0.033021 -0.009026 0.006053 0.000110 15 H -0.032739 -0.033021 0.589945 0.000821 -0.002882 -0.000131 16 H 0.007189 -0.009026 0.000821 0.550537 -0.029158 0.004661 17 H -0.006268 0.006053 -0.002882 -0.029158 0.578338 -0.000375 18 C 0.001021 0.000110 -0.000131 0.004661 -0.000375 4.999165 19 C 0.000154 -0.000163 0.000080 0.001212 -0.003896 0.323998 20 H -0.000009 0.000006 -0.000008 -0.000152 -0.000335 -0.035757 21 H 0.000000 -0.000017 0.000015 -0.000218 0.000935 -0.035573 22 H -0.000006 0.000012 -0.000004 -0.000159 0.000041 -0.031512 23 H -0.000250 0.000112 0.000002 -0.000660 0.000690 0.413765 24 H 0.000331 0.000230 -0.000451 -0.001011 -0.006175 0.413040 25 O 0.000098 0.008883 -0.000351 0.017454 0.001449 0.002329 26 H 0.000000 -0.000018 0.000001 0.000123 0.000003 -0.000124 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000011 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000077 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000015 19 20 21 22 23 24 1 C -0.000004 0.000000 0.000000 0.000001 -0.000109 -0.000004 2 C 0.000227 -0.000034 0.000003 -0.000194 0.000766 -0.000246 3 C 0.000031 0.000003 0.000000 -0.000010 -0.000179 0.000010 4 C -0.000085 -0.000003 0.000005 0.000000 0.000079 -0.000018 5 C -0.000232 -0.000109 0.000071 0.000627 -0.002760 -0.000095 6 C -0.005331 -0.000019 0.000179 0.002349 0.015665 -0.000824 7 C 0.002045 -0.000049 -0.000101 0.000393 -0.009420 0.000938 8 H 0.000864 -0.000067 -0.000014 0.000006 -0.007538 -0.000276 9 C -0.001872 0.000249 -0.001016 0.001779 -0.012351 0.002966 10 N -0.044597 0.006533 -0.004677 -0.001987 -0.035409 -0.047383 11 C -0.010843 0.000112 0.002157 0.000029 0.007880 -0.004285 12 C 0.000125 0.000060 0.000065 -0.000034 -0.000294 0.001971 13 H 0.000154 -0.000009 0.000000 -0.000006 -0.000250 0.000331 14 H -0.000163 0.000006 -0.000017 0.000012 0.000112 0.000230 15 H 0.000080 -0.000008 0.000015 -0.000004 0.000002 -0.000451 16 H 0.001212 -0.000152 -0.000218 -0.000159 -0.000660 -0.001011 17 H -0.003896 -0.000335 0.000935 0.000041 0.000690 -0.006175 18 C 0.323998 -0.035757 -0.035573 -0.031512 0.413765 0.413040 19 C 4.971557 0.393705 0.406965 0.390555 -0.051535 -0.057917 20 H 0.393705 0.585760 -0.034605 -0.028076 -0.002434 0.000079 21 H 0.406965 -0.034605 0.577757 -0.034244 0.006451 -0.006578 22 H 0.390555 -0.028076 -0.034244 0.572858 -0.006291 0.007699 23 H -0.051535 -0.002434 0.006451 -0.006291 0.534428 -0.023853 24 H -0.057917 0.000079 -0.006578 0.007699 -0.023853 0.575229 25 O -0.000044 -0.000016 0.000025 -0.000322 -0.000013 -0.000372 26 H 0.000268 -0.000026 0.000001 0.000113 -0.000201 -0.000005 27 H -0.000001 0.000000 0.000000 -0.000001 0.000004 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000038 0.000000 30 H -0.000004 0.000001 0.000000 0.000002 -0.000104 0.000022 31 H 0.000000 0.000000 0.000000 0.000000 -0.000032 -0.000001 25 26 27 28 29 30 1 C 0.000000 0.000055 -0.000251 -0.004473 0.395356 0.417689 2 C -0.000563 -0.000925 0.007264 -0.060618 -0.038794 -0.047548 3 C 0.000249 0.007010 -0.053168 0.425265 -0.004627 0.006225 4 C -0.000203 -0.042561 0.434640 -0.042549 -0.000306 -0.000232 5 C 0.014679 0.428138 -0.052985 0.006919 0.000214 -0.000032 6 C -0.111623 -0.067079 0.009294 -0.001161 -0.000632 0.001153 7 C 0.006549 0.008949 -0.001192 0.008757 0.001023 -0.007592 8 H -0.000184 -0.000089 0.000060 -0.000299 0.000134 0.002139 9 C 0.723414 -0.000975 -0.000179 0.000067 -0.000006 -0.000006 10 N -0.147930 0.000551 0.000005 -0.000001 0.000000 -0.000021 11 C 0.008547 -0.000185 0.000000 0.000000 0.000000 0.000000 12 C -0.012161 0.000011 0.000000 0.000000 0.000000 0.000000 13 H 0.000098 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.008883 -0.000018 0.000000 0.000000 0.000000 0.000000 15 H -0.000351 0.000001 0.000000 0.000000 0.000000 0.000000 16 H 0.017454 0.000123 0.000000 0.000000 0.000000 0.000000 17 H 0.001449 0.000003 0.000000 0.000000 0.000000 0.000000 18 C 0.002329 -0.000124 0.000005 0.000000 -0.000011 0.000077 19 C -0.000044 0.000268 -0.000001 0.000000 0.000000 -0.000004 20 H -0.000016 -0.000026 0.000000 0.000000 0.000000 0.000001 21 H 0.000025 0.000001 0.000000 0.000000 0.000000 0.000000 22 H -0.000322 0.000113 -0.000001 0.000000 0.000000 0.000002 23 H -0.000013 -0.000201 0.000004 0.000002 0.000038 -0.000104 24 H -0.000372 -0.000005 0.000000 0.000000 0.000000 0.000022 25 O 7.868185 0.010708 -0.000022 0.000000 -0.000001 0.000002 26 H 0.010708 0.533852 -0.008168 -0.000240 -0.000001 -0.000004 27 H -0.000022 -0.008168 0.569559 -0.008311 0.000006 0.000018 28 H 0.000000 -0.000240 -0.008311 0.566999 0.000641 -0.000144 29 H -0.000001 -0.000001 0.000006 0.000641 0.584512 -0.032238 30 H 0.000002 -0.000004 0.000018 -0.000144 -0.032238 0.586915 31 H 0.000000 -0.000001 -0.000022 0.001747 -0.037540 -0.032162 31 1 C 0.411568 2 C -0.043937 3 C -0.009133 4 C 0.000311 5 C 0.000049 6 C -0.000463 7 C 0.006510 8 H 0.000162 9 C 0.000010 10 N -0.000001 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.000015 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H -0.000032 24 H -0.000001 25 O 0.000000 26 H -0.000001 27 H -0.000022 28 H 0.001747 29 H -0.037540 30 H -0.032162 31 H 0.585090 Mulliken charges: 1 1 C -0.370503 2 C 0.082958 3 C -0.126289 4 C -0.083195 5 C -0.126673 6 C 0.031688 7 C -0.156882 8 H 0.144348 9 C 0.158231 10 N -0.081488 11 C -0.212948 12 C -0.325003 13 H 0.105098 14 H 0.145053 15 H 0.110873 16 H 0.160127 17 H 0.133462 18 C -0.266905 19 C -0.315262 20 H 0.115188 21 H 0.122414 22 H 0.126375 23 H 0.173548 24 H 0.146978 25 O -0.388767 26 H 0.130820 27 H 0.103447 28 H 0.107398 29 H 0.132232 30 H 0.105845 31 H 0.117830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014596 2 C 0.082958 3 C -0.018890 4 C 0.020252 5 C 0.004148 6 C 0.031688 7 C -0.012534 9 C 0.158231 10 N -0.081488 11 C 0.080641 12 C 0.036021 18 C 0.053621 19 C 0.048716 25 O -0.388767 Electronic spatial extent (au): = 3325.4781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6353 Y= -3.1389 Z= 2.0939 Tot= 3.8263 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.2097 YY= -86.5150 ZZ= -88.0282 XY= -3.5772 XZ= 2.4646 YZ= 5.1480 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0413 YY= -3.2640 ZZ= -4.7772 XY= -3.5772 XZ= 2.4646 YZ= 5.1480 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0307 YYY= -4.1743 ZZZ= -0.8092 XYY= -9.6860 XXY= -5.3273 XXZ= 2.9809 XZZ= 6.9501 YZZ= -5.8741 YYZ= 11.2810 XYZ= -4.0865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2859.6134 YYYY= -772.8467 ZZZZ= -735.3080 XXXY= 11.5781 XXXZ= -18.7666 YYYX= -19.1695 YYYZ= 21.9682 ZZZX= 8.5851 ZZZY= -9.2346 XXYY= -631.6332 XXZZ= -641.3367 YYZZ= -256.7343 XXYZ= 16.3743 YYXZ= 2.3515 ZZXY= 0.2059 N-N= 8.873453020588D+02 E-N=-3.162225066776D+03 KE= 5.934759322320D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000017710 -0.000189515 -0.001400366 2 6 -0.000197484 -0.000211357 0.004490849 3 6 -0.004604775 -0.000240450 0.002292051 4 6 -0.003742021 0.000183880 -0.003150545 5 6 -0.002186303 0.000861827 -0.004696533 6 6 0.006525923 -0.000403057 -0.003050440 7 6 0.003656827 0.000047265 0.003326183 8 1 0.001933334 0.000260074 0.001375917 9 6 -0.006886843 -0.006702393 0.008548555 10 7 0.003704387 -0.002749832 0.001884492 11 6 0.000935382 0.000316240 -0.000575394 12 6 0.000497378 0.000242179 0.000027595 13 1 0.001464760 -0.000417517 0.003521507 14 1 -0.000836688 0.003078236 0.000431682 15 1 0.003686080 0.000806764 -0.001836710 16 1 -0.000608412 0.000834515 -0.002884769 17 1 0.001896670 -0.002357999 -0.000894593 18 6 0.000454611 -0.001144127 0.000267276 19 6 -0.000257656 -0.000784601 -0.000067685 20 1 -0.000423103 -0.003849351 0.001570211 21 1 0.002180503 -0.001050667 -0.002789736 22 1 -0.002902309 -0.000092592 -0.001867753 23 1 -0.001774143 0.000203921 0.002220851 24 1 0.002456008 -0.001281473 0.002054652 25 8 0.001657591 0.014433400 -0.012873781 26 1 -0.000396374 0.000016694 -0.002936928 27 1 -0.003199128 -0.000000298 -0.001746931 28 1 -0.002972896 -0.000102169 0.001383600 29 1 -0.000670852 0.003479147 0.002645687 30 1 0.003125657 -0.001015154 0.002310534 31 1 -0.002533835 -0.002171591 0.002420522 ------------------------------------------------------------------- Cartesian Forces: Max 0.014433400 RMS 0.003219656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019407673 RMS 0.003267504 Search for a local minimum. Step number 1 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00324 0.00366 0.00612 0.00651 0.00739 Eigenvalues --- 0.00804 0.01217 0.01346 0.01479 0.01668 Eigenvalues --- 0.02005 0.02082 0.02083 0.02096 0.02112 Eigenvalues --- 0.02134 0.02146 0.02162 0.04043 0.04199 Eigenvalues --- 0.05364 0.05389 0.05449 0.05539 0.05598 Eigenvalues --- 0.05666 0.07027 0.07107 0.09411 0.09598 Eigenvalues --- 0.12804 0.12949 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21962 0.21986 0.21996 0.23434 0.23472 Eigenvalues --- 0.23995 0.24408 0.24856 0.24993 0.24994 Eigenvalues --- 0.25000 0.29109 0.29399 0.31188 0.31485 Eigenvalues --- 0.33903 0.34026 0.34084 0.34087 0.34113 Eigenvalues --- 0.34148 0.34183 0.34205 0.34255 0.34301 Eigenvalues --- 0.34413 0.34422 0.34856 0.35056 0.35060 Eigenvalues --- 0.35178 0.35328 0.35497 0.36085 0.41698 Eigenvalues --- 0.41909 0.45470 0.45629 0.46085 0.46428 Eigenvalues --- 0.49776 0.90731 RFO step: Lambda=-3.85226559D-03 EMin= 3.23813317D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05409346 RMS(Int)= 0.00033388 Iteration 2 RMS(Cart)= 0.00060301 RMS(Int)= 0.00001984 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85655 -0.00598 0.00000 -0.01893 -0.01893 2.83761 R2 2.07495 -0.00426 0.00000 -0.01242 -0.01242 2.06253 R3 2.06903 -0.00391 0.00000 -0.01128 -0.01128 2.05775 R4 2.07081 -0.00399 0.00000 -0.01156 -0.01156 2.05925 R5 2.64834 -0.00886 0.00000 -0.01924 -0.01925 2.62909 R6 2.64485 -0.00958 0.00000 -0.02090 -0.02090 2.62395 R7 2.63636 -0.00843 0.00000 -0.01780 -0.01781 2.61854 R8 2.05583 -0.00327 0.00000 -0.00922 -0.00922 2.04661 R9 2.63413 -0.00786 0.00000 -0.01661 -0.01661 2.61753 R10 2.05386 -0.00364 0.00000 -0.01025 -0.01025 2.04362 R11 2.64419 -0.01040 0.00000 -0.02265 -0.02264 2.62155 R12 2.05146 -0.00293 0.00000 -0.00819 -0.00819 2.04327 R13 2.64814 -0.01043 0.00000 -0.02299 -0.02298 2.62515 R14 2.85096 -0.00610 0.00000 -0.01915 -0.01915 2.83181 R15 2.05578 -0.00236 0.00000 -0.00667 -0.00667 2.04911 R16 2.60092 -0.01331 0.00000 -0.02653 -0.02653 2.57439 R17 2.32598 -0.01941 0.00000 -0.02130 -0.02130 2.30468 R18 2.78176 -0.00750 0.00000 -0.02090 -0.02090 2.76086 R19 2.77248 -0.00781 0.00000 -0.02142 -0.02142 2.75106 R20 2.89177 -0.00629 0.00000 -0.02111 -0.02111 2.87067 R21 2.06623 -0.00306 0.00000 -0.00878 -0.00878 2.05745 R22 2.06826 -0.00305 0.00000 -0.00878 -0.00878 2.05947 R23 2.07140 -0.00373 0.00000 -0.01080 -0.01080 2.06060 R24 2.06639 -0.00313 0.00000 -0.00901 -0.00901 2.05738 R25 2.07188 -0.00417 0.00000 -0.01211 -0.01211 2.05977 R26 2.89775 -0.00655 0.00000 -0.02219 -0.02219 2.87556 R27 2.05910 -0.00282 0.00000 -0.00801 -0.00801 2.05109 R28 2.07286 -0.00335 0.00000 -0.00975 -0.00975 2.06311 R29 2.07183 -0.00416 0.00000 -0.01206 -0.01206 2.05977 R30 2.07022 -0.00359 0.00000 -0.01038 -0.01038 2.05984 R31 2.06985 -0.00336 0.00000 -0.00971 -0.00971 2.06015 A1 1.94113 -0.00127 0.00000 -0.00788 -0.00790 1.93323 A2 1.94670 -0.00081 0.00000 -0.00475 -0.00477 1.94193 A3 1.94534 -0.00098 0.00000 -0.00603 -0.00605 1.93929 A4 1.87322 0.00111 0.00000 0.00685 0.00684 1.88005 A5 1.86936 0.00113 0.00000 0.00659 0.00656 1.87592 A6 1.88446 0.00102 0.00000 0.00649 0.00647 1.89094 A7 2.10871 -0.00028 0.00000 -0.00117 -0.00117 2.10754 A8 2.11021 -0.00019 0.00000 -0.00083 -0.00083 2.10938 A9 2.06407 0.00048 0.00000 0.00201 0.00201 2.06609 A10 2.10886 -0.00011 0.00000 0.00032 0.00030 2.10917 A11 2.08432 -0.00023 0.00000 -0.00186 -0.00186 2.08246 A12 2.08995 0.00034 0.00000 0.00156 0.00157 2.09152 A13 2.09944 -0.00042 0.00000 -0.00109 -0.00110 2.09833 A14 2.09161 0.00029 0.00000 0.00102 0.00103 2.09264 A15 2.09211 0.00013 0.00000 0.00007 0.00007 2.09218 A16 2.09157 -0.00096 0.00000 -0.00417 -0.00416 2.08741 A17 2.11007 0.00092 0.00000 0.00474 0.00473 2.11480 A18 2.08151 0.00004 0.00000 -0.00060 -0.00061 2.08090 A19 2.08261 0.00207 0.00000 0.00828 0.00826 2.09087 A20 2.06230 -0.00008 0.00000 0.00044 0.00038 2.06268 A21 2.13348 -0.00195 0.00000 -0.00697 -0.00704 2.12644 A22 2.11911 -0.00104 0.00000 -0.00515 -0.00513 2.11398 A23 2.08086 0.00075 0.00000 0.00403 0.00402 2.08488 A24 2.08296 0.00029 0.00000 0.00120 0.00119 2.08415 A25 2.07904 -0.00321 0.00000 -0.01264 -0.01265 2.06640 A26 2.08207 0.00159 0.00000 0.00627 0.00627 2.08834 A27 2.12172 0.00161 0.00000 0.00635 0.00635 2.12806 A28 2.03192 0.00068 0.00000 0.00221 0.00220 2.03412 A29 2.17272 -0.00088 0.00000 -0.00418 -0.00418 2.16853 A30 2.04480 0.00017 0.00000 0.00017 0.00016 2.04496 A31 1.96076 -0.00301 0.00000 -0.01556 -0.01558 1.94518 A32 1.89444 0.00104 0.00000 0.00308 0.00307 1.89750 A33 1.87867 0.00041 0.00000 -0.00208 -0.00207 1.87660 A34 1.91698 0.00058 0.00000 0.00214 0.00211 1.91909 A35 1.92587 0.00124 0.00000 0.00695 0.00690 1.93277 A36 1.88510 -0.00018 0.00000 0.00615 0.00612 1.89122 A37 1.94186 -0.00109 0.00000 -0.00710 -0.00711 1.93474 A38 1.92156 -0.00076 0.00000 -0.00493 -0.00495 1.91662 A39 1.92555 -0.00021 0.00000 -0.00055 -0.00055 1.92499 A40 1.89627 0.00080 0.00000 0.00351 0.00348 1.89975 A41 1.88824 0.00074 0.00000 0.00501 0.00501 1.89325 A42 1.88912 0.00061 0.00000 0.00461 0.00461 1.89373 A43 1.98001 -0.00363 0.00000 -0.01861 -0.01864 1.96137 A44 1.90333 0.00138 0.00000 0.00627 0.00628 1.90960 A45 1.87933 0.00057 0.00000 -0.00270 -0.00273 1.87661 A46 1.90919 0.00077 0.00000 0.00374 0.00373 1.91293 A47 1.92414 0.00130 0.00000 0.00546 0.00537 1.92951 A48 1.86408 -0.00020 0.00000 0.00730 0.00727 1.87135 A49 1.92394 -0.00015 0.00000 0.00000 0.00000 1.92394 A50 1.95050 -0.00098 0.00000 -0.00645 -0.00646 1.94403 A51 1.92910 -0.00091 0.00000 -0.00601 -0.00602 1.92307 A52 1.88322 0.00069 0.00000 0.00504 0.00504 1.88826 A53 1.88891 0.00065 0.00000 0.00491 0.00491 1.89382 A54 1.88632 0.00080 0.00000 0.00316 0.00313 1.88945 D1 1.37935 0.00000 0.00000 0.00167 0.00167 1.38103 D2 -1.74113 -0.00002 0.00000 0.00097 0.00098 -1.74016 D3 -2.81324 0.00001 0.00000 0.00184 0.00184 -2.81140 D4 0.34946 -0.00001 0.00000 0.00113 0.00114 0.35060 D5 -0.70544 0.00007 0.00000 0.00266 0.00265 -0.70279 D6 2.45726 0.00005 0.00000 0.00195 0.00195 2.45921 D7 -3.09613 -0.00006 0.00000 -0.00308 -0.00307 -3.09920 D8 0.03482 -0.00001 0.00000 -0.00083 -0.00083 0.03399 D9 0.02491 -0.00005 0.00000 -0.00243 -0.00242 0.02248 D10 -3.12733 0.00000 0.00000 -0.00018 -0.00018 -3.12751 D11 3.10619 -0.00005 0.00000 -0.00210 -0.00209 3.10410 D12 -0.01091 -0.00016 0.00000 -0.00625 -0.00624 -0.01715 D13 -0.01483 -0.00006 0.00000 -0.00275 -0.00273 -0.01756 D14 -3.13193 -0.00018 0.00000 -0.00690 -0.00688 -3.13881 D15 -0.00401 0.00007 0.00000 0.00252 0.00251 -0.00150 D16 3.12980 0.00003 0.00000 0.00164 0.00163 3.13143 D17 -3.13492 0.00002 0.00000 0.00028 0.00028 -3.13465 D18 -0.00112 -0.00002 0.00000 -0.00060 -0.00060 -0.00172 D19 -0.02754 0.00005 0.00000 0.00275 0.00275 -0.02479 D20 3.10566 -0.00006 0.00000 -0.00143 -0.00143 3.10423 D21 3.12184 0.00009 0.00000 0.00363 0.00362 3.12547 D22 -0.02814 -0.00002 0.00000 -0.00055 -0.00056 -0.02870 D23 0.03724 -0.00012 0.00000 -0.00762 -0.00765 0.02959 D24 3.07616 0.00014 0.00000 0.01071 0.01077 3.08693 D25 -3.09610 -0.00001 0.00000 -0.00353 -0.00358 -3.09968 D26 -0.05718 0.00025 0.00000 0.01479 0.01484 -0.04234 D27 -0.01606 0.00012 0.00000 0.00770 0.00772 -0.00834 D28 3.10101 0.00024 0.00000 0.01189 0.01191 3.11292 D29 -3.05061 -0.00027 0.00000 -0.01191 -0.01189 -3.06251 D30 0.06646 -0.00015 0.00000 -0.00772 -0.00771 0.05875 D31 2.29508 -0.00004 0.00000 0.01103 0.01107 2.30614 D32 -0.87446 -0.00006 0.00000 0.00984 0.00987 -0.86459 D33 -0.95236 0.00048 0.00000 0.03088 0.03085 -0.92151 D34 2.16128 0.00046 0.00000 0.02969 0.02965 2.19094 D35 3.07466 0.00062 0.00000 0.02790 0.02789 3.10255 D36 -0.35191 0.00054 0.00000 0.02061 0.02061 -0.33130 D37 -0.03833 0.00065 0.00000 0.02913 0.02913 -0.00920 D38 2.81829 0.00057 0.00000 0.02184 0.02184 2.84013 D39 -1.45831 0.00020 0.00000 0.01357 0.01358 -1.44473 D40 0.66497 -0.00030 0.00000 0.00832 0.00832 0.67329 D41 2.70122 0.00026 0.00000 0.01607 0.01604 2.71726 D42 1.94675 0.00046 0.00000 0.02109 0.02111 1.96786 D43 -2.21315 -0.00004 0.00000 0.01583 0.01584 -2.19731 D44 -0.17690 0.00052 0.00000 0.02358 0.02356 -0.15334 D45 -1.53922 0.00008 0.00000 0.00360 0.00363 -1.53558 D46 0.59325 -0.00040 0.00000 0.00031 0.00030 0.59355 D47 2.60974 0.00038 0.00000 0.01072 0.01068 2.62041 D48 1.31549 0.00007 0.00000 -0.00344 -0.00340 1.31209 D49 -2.83522 -0.00041 0.00000 -0.00673 -0.00673 -2.84196 D50 -0.81874 0.00038 0.00000 0.00367 0.00364 -0.81509 D51 -1.02758 0.00019 0.00000 0.00039 0.00039 -1.02719 D52 1.07575 -0.00002 0.00000 -0.00314 -0.00312 1.07263 D53 -3.12348 0.00012 0.00000 -0.00090 -0.00088 -3.12436 D54 -3.13795 0.00048 0.00000 0.00536 0.00536 -3.13259 D55 -1.03462 0.00026 0.00000 0.00184 0.00185 -1.03277 D56 1.04934 0.00040 0.00000 0.00408 0.00408 1.05342 D57 1.06892 -0.00044 0.00000 -0.00784 -0.00787 1.06105 D58 -3.11094 -0.00065 0.00000 -0.01137 -0.01138 -3.12232 D59 -1.02698 -0.00051 0.00000 -0.00913 -0.00915 -1.03612 D60 -3.10390 0.00027 0.00000 0.00892 0.00892 -3.09497 D61 -1.00974 0.00039 0.00000 0.01104 0.01104 -0.99871 D62 1.09184 0.00013 0.00000 0.00664 0.00666 1.09849 D63 1.05008 0.00042 0.00000 0.01087 0.01088 1.06097 D64 -3.13895 0.00054 0.00000 0.01300 0.01300 -3.12595 D65 -1.03737 0.00028 0.00000 0.00860 0.00862 -1.02875 D66 -0.99472 -0.00056 0.00000 -0.00342 -0.00344 -0.99816 D67 1.09943 -0.00043 0.00000 -0.00130 -0.00132 1.09811 D68 -3.08218 -0.00069 0.00000 -0.00570 -0.00570 -3.08788 Item Value Threshold Converged? Maximum Force 0.019408 0.000450 NO RMS Force 0.003268 0.000300 NO Maximum Displacement 0.132351 0.001800 NO RMS Displacement 0.054049 0.001200 NO Predicted change in Energy=-1.961225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032089 0.059566 0.040663 2 6 0 -0.031337 0.030551 1.541981 3 6 0 1.164632 0.017723 2.252674 4 6 0 1.168164 -0.059446 3.636192 5 6 0 -0.026618 -0.123436 4.334047 6 6 0 -1.227860 -0.079980 3.641488 7 6 0 -1.222680 -0.008446 2.254169 8 1 0 -2.165029 -0.001829 1.717759 9 6 0 -2.499719 -0.223308 4.420863 10 7 0 -3.505466 0.665783 4.188757 11 6 0 -4.745052 0.458503 4.933702 12 6 0 -5.628912 -0.579503 4.263648 13 1 0 -5.879887 -0.277234 3.246463 14 1 0 -5.112049 -1.537072 4.228600 15 1 0 -6.554785 -0.706508 4.824627 16 1 0 -4.496119 0.138145 5.944044 17 1 0 -5.255984 1.419229 4.994311 18 6 0 -3.322787 1.960883 3.549470 19 6 0 -2.971919 3.055046 4.547071 20 1 0 -2.889687 4.015973 4.039212 21 1 0 -3.732313 3.144225 5.322954 22 1 0 -2.018283 2.834635 5.027173 23 1 0 -2.540646 1.886414 2.800618 24 1 0 -4.249727 2.202589 3.025751 25 8 0 -2.620169 -1.140332 5.215811 26 1 0 -0.041265 -0.218489 5.411011 27 1 0 2.106962 -0.077871 4.172682 28 1 0 2.102636 0.060963 1.713036 29 1 0 0.160982 -0.934839 -0.365696 30 1 0 -0.992497 0.395411 -0.347357 31 1 0 0.742889 0.724676 -0.339464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501599 0.000000 3 C 2.515330 1.391255 0.000000 4 C 3.792440 2.415082 1.385674 0.000000 5 C 4.297286 2.796312 2.402315 1.385135 0.000000 6 C 3.796746 2.419052 2.768098 2.396117 1.387266 7 C 2.514307 1.388535 2.387455 2.762014 2.402015 8 H 2.714010 2.141165 3.372411 3.846281 3.381205 9 C 5.035411 3.800699 4.264576 3.754454 2.476639 10 N 5.444128 4.413446 5.096882 4.761733 3.570204 11 C 6.805365 5.822887 6.504349 6.076012 4.791853 12 C 7.040344 6.253997 7.110059 6.845758 5.621268 13 H 6.677374 6.099633 7.120383 7.062177 5.955438 14 H 6.774515 5.957264 6.761537 6.478842 5.279308 15 H 8.125192 7.339917 8.168772 7.840600 6.572488 16 H 7.401598 6.270886 6.759055 6.119586 4.757831 17 H 7.326417 6.414354 7.120751 6.730575 5.491997 18 C 5.172565 4.311593 5.059098 4.925230 3.978024 19 C 6.158182 5.179300 5.621444 5.260232 4.338538 20 H 6.309312 5.503627 5.967849 5.765208 5.041706 21 H 7.149082 6.139050 6.571279 6.092893 5.038623 22 H 6.042454 4.894630 5.075804 4.523713 3.632814 23 H 4.153021 3.365267 4.185849 4.270811 3.565282 24 H 5.593905 4.971331 5.889531 5.902795 4.995666 25 O 5.909320 4.644355 4.944288 4.244405 2.922001 26 H 5.377549 3.877049 3.388964 2.153600 1.081250 27 H 4.654891 3.391853 2.140925 1.081436 2.140159 28 H 2.711805 2.141034 1.083019 2.141556 3.381925 29 H 1.091442 2.146671 2.961511 4.218511 4.772960 30 H 1.088914 2.150942 3.399414 4.554560 4.808083 31 H 1.089706 2.149668 2.719712 4.074500 4.811771 6 7 8 9 10 6 C 0.000000 7 C 1.389171 0.000000 8 H 2.141291 1.084344 0.000000 9 C 1.498531 2.524194 2.732734 0.000000 10 N 2.458283 3.067299 2.889343 1.362308 0.000000 11 C 3.785554 4.450285 4.148579 2.401955 1.460986 12 C 4.472792 4.876371 4.337481 3.153322 2.462797 13 H 4.672934 4.769326 4.026531 3.578778 2.723064 14 H 4.189838 4.621933 4.164879 2.930394 2.726768 15 H 5.492585 5.960360 5.423943 4.103665 3.403801 16 H 4.003856 4.934782 4.828567 2.536995 2.083466 17 H 4.505945 5.080765 4.723261 3.259412 2.069036 18 C 2.926143 3.156978 2.923663 2.491477 1.455797 19 C 3.700028 4.207400 4.242706 3.314589 2.474194 20 H 4.438095 4.707572 4.696488 4.274252 3.409592 21 H 4.415327 5.065080 5.035024 3.697747 2.735057 22 H 3.322631 4.050388 4.361110 3.154427 2.760176 23 H 2.509418 2.371948 2.208875 2.660412 2.085125 24 H 3.836788 3.827144 3.303978 3.300582 2.065982 25 O 2.354010 3.464889 3.706711 1.219583 2.258460 26 H 2.135041 3.377204 4.265844 2.650361 3.778429 27 H 3.376864 3.843440 4.927711 4.615654 5.661504 28 H 3.851102 3.369772 4.268129 5.347411 6.160016 29 H 4.326337 3.104258 3.259083 5.522386 6.062002 30 H 4.023963 2.642730 2.407766 5.038894 5.192730 31 H 4.514344 3.335845 3.635377 5.837285 6.209410 11 12 13 14 15 11 C 0.000000 12 C 1.519091 0.000000 13 H 2.162391 1.090422 0.000000 14 H 2.148063 1.088721 1.772388 0.000000 15 H 2.155060 1.089985 1.769284 1.768211 0.000000 16 H 1.088755 2.149877 3.060114 2.475575 2.490911 17 H 1.089826 2.160526 2.514402 3.057245 2.496885 18 C 2.489193 3.504544 3.411707 3.987275 4.380276 19 C 3.167889 4.511085 4.609984 5.076330 5.202236 20 H 4.110728 5.354636 5.291632 5.984235 6.029233 21 H 2.896595 4.311076 4.542056 5.001582 4.800295 22 H 3.618011 5.027519 5.269406 5.414880 5.758521 23 H 3.383545 4.214094 4.003833 4.513479 5.189717 24 H 2.632007 3.342840 2.975846 4.021879 4.124572 25 O 2.674132 3.205258 3.905000 2.709512 3.977742 26 H 4.776165 5.715643 6.227216 5.371183 6.558044 27 H 6.914980 7.752656 8.042847 7.365224 8.708966 28 H 7.577700 8.166557 8.135505 7.805988 9.231573 29 H 7.354875 7.421588 7.069104 7.019622 8.490766 30 H 6.478829 6.611215 6.103652 6.453261 7.674809 31 H 7.615420 7.968022 7.597622 7.762925 9.053848 16 17 18 19 20 16 H 0.000000 17 H 1.766512 0.000000 18 C 3.230026 2.473501 0.000000 19 C 3.575337 2.844798 1.521679 0.000000 20 H 4.609399 3.640694 2.156575 1.089984 0.000000 21 H 3.163175 2.324907 2.171003 1.090021 1.765773 22 H 3.775101 3.533717 2.156102 1.090183 1.769455 23 H 4.094075 3.521876 1.085389 2.145180 2.488165 24 H 3.583166 2.345514 1.091752 2.161919 2.482976 25 O 2.384117 3.680752 3.589972 4.262878 5.295706 26 H 4.500782 5.481701 4.356992 4.477851 5.284506 27 H 6.839962 7.558397 5.833274 5.979161 6.460950 28 H 7.839066 8.170736 6.034683 6.538148 6.780596 29 H 7.915346 7.975891 5.987519 7.061836 7.295227 30 H 7.205781 6.910784 4.802730 5.911615 5.995814 31 H 8.202055 8.057173 5.760359 6.565717 6.572750 21 22 23 24 25 21 H 0.000000 22 H 1.766700 0.000000 23 H 3.060121 2.475790 0.000000 24 H 2.536048 3.063415 1.752601 0.000000 25 O 4.427841 4.024700 3.873070 4.315894 0.000000 26 H 4.993940 3.657526 4.182305 5.409458 2.745659 27 H 6.767729 5.121572 5.228885 6.850070 4.956078 28 H 7.522276 5.971493 5.106385 6.830981 6.001451 29 H 8.009822 6.931173 5.028301 6.387466 6.239410 30 H 6.871317 5.990628 3.811771 5.025266 5.996387 31 H 7.612137 6.393496 4.689494 6.199606 6.756441 26 27 28 29 30 26 H 0.000000 27 H 2.483569 0.000000 28 H 4.283622 2.463565 0.000000 29 H 5.824466 5.011797 3.013763 0.000000 30 H 5.868604 5.501036 3.733219 1.760800 0.000000 31 H 5.879832 4.781657 2.549939 1.758777 1.766364 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.357335 -1.850156 -0.976374 2 6 0 -2.637819 -0.653161 -0.424740 3 6 0 -3.338356 0.368601 0.208380 4 6 0 -2.682722 1.497165 0.673761 5 6 0 -1.312422 1.622619 0.515212 6 6 0 -0.595552 0.598309 -0.085949 7 6 0 -1.261156 -0.527201 -0.554984 8 1 0 -0.698169 -1.312028 -1.047825 9 6 0 0.873339 0.797012 -0.306106 10 7 0 1.724768 -0.199378 0.065590 11 6 0 3.142691 0.015454 -0.213379 12 6 0 3.487775 -0.346761 -1.647728 13 1 0 3.246165 -1.389979 -1.853497 14 1 0 2.926717 0.286041 -2.333359 15 1 0 4.551781 -0.196167 -1.830155 16 1 0 3.381006 1.061259 -0.026602 17 1 0 3.711203 -0.596481 0.486656 18 6 0 1.385012 -1.260206 1.002901 19 6 0 1.667357 -0.870234 2.446408 20 1 0 1.445549 -1.704063 3.112437 21 1 0 2.711982 -0.591931 2.585877 22 1 0 1.046423 -0.021986 2.735225 23 1 0 0.335911 -1.516050 0.893356 24 1 0 1.963784 -2.142949 0.724136 25 8 0 1.271002 1.821183 -0.835560 26 1 0 -0.790347 2.511424 0.841655 27 1 0 -3.243739 2.286417 1.155264 28 1 0 -4.410877 0.279984 0.329934 29 1 0 -3.818848 -1.615400 -1.937176 30 1 0 -2.674819 -2.684318 -1.131553 31 1 0 -4.149980 -2.176226 -0.303432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1269624 0.4099842 0.3955178 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 896.3483143977 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.53D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998754 -0.049616 0.004988 0.001853 Ang= -5.72 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -597.458600919 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0058 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000124183 0.000227034 -0.001345463 2 6 -0.000540217 -0.000046515 -0.000652966 3 6 0.001001510 0.000078494 0.000378692 4 6 0.001334429 0.000072462 0.000001332 5 6 -0.000222555 -0.000129652 0.000815512 6 6 0.000829879 0.000137505 0.000287269 7 6 -0.000001675 -0.001130190 -0.000830053 8 1 0.000201394 -0.000439231 -0.000164274 9 6 -0.001546198 -0.001414447 0.000356825 10 7 0.001167445 -0.000373423 0.000188910 11 6 0.000152419 0.000411614 -0.000418954 12 6 -0.001211551 -0.000707386 0.000332761 13 1 -0.000016909 0.000144138 0.000048574 14 1 0.000155940 0.000188074 -0.000011266 15 1 -0.000157503 -0.000361000 -0.000298045 16 1 -0.000122256 0.000205363 0.000456690 17 1 -0.000259680 -0.000233407 0.000079852 18 6 -0.000303348 0.000658296 -0.000367391 19 6 0.000029269 0.001236667 -0.000157682 20 1 0.000180415 0.000252400 0.000451754 21 1 0.000096436 -0.000003921 -0.000000538 22 1 0.000024671 -0.000185091 -0.000055189 23 1 -0.001219108 0.001048679 0.000803218 24 1 -0.000017066 0.000187917 -0.000190538 25 8 0.000079671 0.000414762 0.000281284 26 1 -0.000131567 -0.000154211 0.000152055 27 1 0.000176520 0.000041569 0.000088938 28 1 0.000148641 0.000018547 -0.000166759 29 1 0.000012859 0.000023792 0.000009314 30 1 0.000082248 -0.000082701 0.000004517 31 1 -0.000048295 -0.000086138 -0.000078381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546198 RMS 0.000516592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004706272 RMS 0.000890871 Search for a local minimum. Step number 2 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.54D-03 DEPred=-1.96D-03 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0495D-01 Trust test= 7.86D-01 RLast= 1.35D-01 DXMaxT set to 4.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00366 0.00612 0.00672 0.00738 Eigenvalues --- 0.00804 0.01219 0.01347 0.01480 0.01682 Eigenvalues --- 0.02074 0.02082 0.02094 0.02112 0.02118 Eigenvalues --- 0.02136 0.02146 0.02162 0.04157 0.04300 Eigenvalues --- 0.05384 0.05425 0.05503 0.05594 0.05627 Eigenvalues --- 0.05696 0.07089 0.07187 0.09288 0.09436 Eigenvalues --- 0.12707 0.12796 0.15807 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16072 Eigenvalues --- 0.21628 0.21978 0.22000 0.23381 0.23469 Eigenvalues --- 0.23920 0.24347 0.24911 0.24991 0.24993 Eigenvalues --- 0.25259 0.29213 0.29677 0.31217 0.32068 Eigenvalues --- 0.33790 0.33958 0.34035 0.34086 0.34103 Eigenvalues --- 0.34132 0.34170 0.34199 0.34238 0.34291 Eigenvalues --- 0.34395 0.34435 0.34762 0.35055 0.35070 Eigenvalues --- 0.35186 0.35328 0.35655 0.37439 0.41715 Eigenvalues --- 0.41911 0.45535 0.45713 0.46323 0.47739 Eigenvalues --- 0.52333 0.89058 RFO step: Lambda=-8.28930809D-04 EMin= 3.23985094D-03 Quartic linear search produced a step of -0.16976. Iteration 1 RMS(Cart)= 0.12165912 RMS(Int)= 0.00242147 Iteration 2 RMS(Cart)= 0.00480050 RMS(Int)= 0.00002603 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00002590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83761 0.00141 0.00321 -0.00388 -0.00066 2.83695 R2 2.06253 -0.00002 0.00211 -0.00505 -0.00294 2.05959 R3 2.05775 -0.00010 0.00191 -0.00478 -0.00286 2.05489 R4 2.05925 -0.00006 0.00196 -0.00479 -0.00283 2.05642 R5 2.62909 0.00151 0.00327 -0.00500 -0.00173 2.62736 R6 2.62395 0.00131 0.00355 -0.00596 -0.00241 2.62154 R7 2.61854 0.00071 0.00302 -0.00595 -0.00293 2.61562 R8 2.04661 0.00021 0.00157 -0.00320 -0.00164 2.04497 R9 2.61753 0.00157 0.00282 -0.00390 -0.00108 2.61644 R10 2.04362 0.00020 0.00174 -0.00365 -0.00191 2.04171 R11 2.62155 0.00113 0.00384 -0.00699 -0.00314 2.61841 R12 2.04327 0.00017 0.00139 -0.00290 -0.00151 2.04176 R13 2.62515 0.00205 0.00390 -0.00539 -0.00149 2.62367 R14 2.83181 0.00316 0.00325 0.00061 0.00386 2.83567 R15 2.04911 -0.00010 0.00113 -0.00291 -0.00178 2.04733 R16 2.57439 0.00259 0.00450 -0.00632 -0.00182 2.57257 R17 2.30468 -0.00014 0.00362 -0.00864 -0.00502 2.29965 R18 2.76086 0.00138 0.00355 -0.00516 -0.00162 2.75925 R19 2.75106 0.00248 0.00364 -0.00290 0.00074 2.75180 R20 2.87067 0.00119 0.00358 -0.00514 -0.00155 2.86911 R21 2.05745 0.00033 0.00149 -0.00273 -0.00123 2.05622 R22 2.05947 -0.00008 0.00149 -0.00372 -0.00223 2.05724 R23 2.06060 0.00000 0.00183 -0.00434 -0.00251 2.05809 R24 2.05738 -0.00009 0.00153 -0.00384 -0.00231 2.05507 R25 2.05977 0.00002 0.00206 -0.00481 -0.00276 2.05702 R26 2.87556 0.00116 0.00377 -0.00561 -0.00185 2.87371 R27 2.05109 -0.00150 0.00136 -0.00680 -0.00544 2.04565 R28 2.06311 0.00015 0.00166 -0.00356 -0.00190 2.06121 R29 2.05977 0.00003 0.00205 -0.00478 -0.00273 2.05704 R30 2.05984 -0.00007 0.00176 -0.00434 -0.00258 2.05727 R31 2.06015 0.00003 0.00165 -0.00382 -0.00217 2.05798 A1 1.93323 -0.00006 0.00134 -0.00368 -0.00233 1.93090 A2 1.94193 0.00003 0.00081 -0.00173 -0.00092 1.94101 A3 1.93929 0.00016 0.00103 -0.00155 -0.00052 1.93877 A4 1.88005 -0.00003 -0.00116 0.00241 0.00125 1.88131 A5 1.87592 -0.00007 -0.00111 0.00219 0.00108 1.87700 A6 1.89094 -0.00004 -0.00110 0.00273 0.00163 1.89257 A7 2.10754 -0.00009 0.00020 -0.00078 -0.00057 2.10697 A8 2.10938 0.00034 0.00014 0.00081 0.00095 2.11033 A9 2.06609 -0.00025 -0.00034 -0.00006 -0.00041 2.06568 A10 2.10917 0.00014 -0.00005 0.00037 0.00031 2.10948 A11 2.08246 -0.00014 0.00032 -0.00126 -0.00094 2.08152 A12 2.09152 0.00000 -0.00027 0.00085 0.00058 2.09211 A13 2.09833 -0.00001 0.00019 -0.00074 -0.00056 2.09777 A14 2.09264 -0.00001 -0.00017 0.00050 0.00033 2.09297 A15 2.09218 0.00002 -0.00001 0.00023 0.00022 2.09240 A16 2.08741 0.00042 0.00071 -0.00011 0.00059 2.08800 A17 2.11480 -0.00007 -0.00080 0.00184 0.00104 2.11584 A18 2.08090 -0.00034 0.00010 -0.00171 -0.00160 2.07930 A19 2.09087 -0.00071 -0.00140 0.00060 -0.00085 2.09002 A20 2.06268 -0.00073 -0.00006 -0.00288 -0.00297 2.05971 A21 2.12644 0.00140 0.00120 0.00122 0.00238 2.12882 A22 2.11398 0.00040 0.00087 -0.00037 0.00050 2.11448 A23 2.08488 -0.00043 -0.00068 -0.00045 -0.00113 2.08375 A24 2.08415 0.00003 -0.00020 0.00076 0.00056 2.08471 A25 2.06640 0.00471 0.00215 0.01074 0.01277 2.07916 A26 2.08834 -0.00225 -0.00106 -0.00471 -0.00590 2.08244 A27 2.12806 -0.00244 -0.00108 -0.00529 -0.00649 2.12158 A28 2.03412 -0.00178 -0.00037 -0.00662 -0.00702 2.02710 A29 2.16853 0.00390 0.00071 0.01050 0.01113 2.17966 A30 2.04496 -0.00217 -0.00003 -0.00854 -0.00860 2.03636 A31 1.94518 0.00046 0.00264 -0.00397 -0.00133 1.94386 A32 1.89750 -0.00013 -0.00052 0.00118 0.00066 1.89816 A33 1.87660 0.00012 0.00035 0.00127 0.00162 1.87822 A34 1.91909 -0.00010 -0.00036 0.00011 -0.00024 1.91885 A35 1.93277 -0.00030 -0.00117 0.00119 0.00003 1.93279 A36 1.89122 -0.00006 -0.00104 0.00036 -0.00068 1.89055 A37 1.93474 -0.00027 0.00121 -0.00464 -0.00344 1.93131 A38 1.91662 -0.00038 0.00084 -0.00424 -0.00340 1.91322 A39 1.92499 0.00083 0.00009 0.00470 0.00480 1.92979 A40 1.89975 0.00017 -0.00059 0.00108 0.00048 1.90023 A41 1.89325 -0.00023 -0.00085 0.00138 0.00053 1.89378 A42 1.89373 -0.00013 -0.00078 0.00188 0.00110 1.89483 A43 1.96137 -0.00002 0.00316 -0.00691 -0.00374 1.95763 A44 1.90960 0.00072 -0.00107 0.00909 0.00802 1.91763 A45 1.87661 -0.00001 0.00046 -0.00075 -0.00029 1.87632 A46 1.91293 -0.00059 -0.00063 -0.00243 -0.00305 1.90987 A47 1.92951 0.00004 -0.00091 0.00112 0.00022 1.92973 A48 1.87135 -0.00013 -0.00123 0.00036 -0.00088 1.87047 A49 1.92394 0.00087 0.00000 0.00519 0.00520 1.92913 A50 1.94403 -0.00002 0.00110 -0.00283 -0.00174 1.94229 A51 1.92307 -0.00045 0.00102 -0.00538 -0.00436 1.91872 A52 1.88826 -0.00029 -0.00086 0.00171 0.00085 1.88910 A53 1.89382 -0.00019 -0.00083 0.00120 0.00037 1.89419 A54 1.88945 0.00007 -0.00053 0.00025 -0.00029 1.88917 D1 1.38103 -0.00002 -0.00028 -0.00110 -0.00139 1.37964 D2 -1.74016 0.00002 -0.00017 0.00043 0.00026 -1.73990 D3 -2.81140 -0.00007 -0.00031 -0.00164 -0.00196 -2.81336 D4 0.35060 -0.00004 -0.00019 -0.00012 -0.00031 0.35028 D5 -0.70279 0.00000 -0.00045 -0.00042 -0.00087 -0.70366 D6 2.45921 0.00004 -0.00033 0.00111 0.00078 2.45999 D7 -3.09920 0.00018 0.00052 0.00648 0.00700 -3.09219 D8 0.03399 0.00004 0.00014 0.00177 0.00191 0.03590 D9 0.02248 0.00015 0.00041 0.00501 0.00541 0.02790 D10 -3.12751 0.00001 0.00003 0.00029 0.00032 -3.12719 D11 3.10410 0.00003 0.00036 0.00068 0.00103 3.10513 D12 -0.01715 0.00017 0.00106 0.00362 0.00468 -0.01247 D13 -0.01756 0.00007 0.00046 0.00217 0.00264 -0.01492 D14 -3.13881 0.00021 0.00117 0.00512 0.00629 -3.13251 D15 -0.00150 -0.00010 -0.00043 -0.00290 -0.00333 -0.00483 D16 3.13143 -0.00013 -0.00028 -0.00481 -0.00508 3.12634 D17 -3.13465 0.00003 -0.00005 0.00186 0.00181 -3.13284 D18 -0.00172 0.00001 0.00010 -0.00006 0.00005 -0.00167 D19 -0.02479 -0.00018 -0.00047 -0.00643 -0.00689 -0.03168 D20 3.10423 -0.00007 0.00024 -0.00420 -0.00395 3.10028 D21 3.12547 -0.00015 -0.00061 -0.00452 -0.00513 3.12033 D22 -0.02870 -0.00004 0.00009 -0.00229 -0.00219 -0.03089 D23 0.02959 0.00038 0.00130 0.01348 0.01478 0.04437 D24 3.08693 -0.00002 -0.00183 -0.00049 -0.00230 3.08462 D25 -3.09968 0.00027 0.00061 0.01127 0.01188 -3.08780 D26 -0.04234 -0.00014 -0.00252 -0.00270 -0.00520 -0.04754 D27 -0.00834 -0.00033 -0.00131 -0.01145 -0.01277 -0.02110 D28 3.11292 -0.00047 -0.00202 -0.01441 -0.01644 3.09648 D29 -3.06251 0.00020 0.00202 0.00325 0.00529 -3.05722 D30 0.05875 0.00006 0.00131 0.00029 0.00162 0.06036 D31 2.30614 -0.00108 -0.00188 -0.11960 -0.12149 2.18465 D32 -0.86459 -0.00059 -0.00168 -0.09173 -0.09340 -0.95799 D33 -0.92151 -0.00160 -0.00524 -0.13392 -0.13915 -1.06066 D34 2.19094 -0.00112 -0.00503 -0.10604 -0.11106 2.07988 D35 3.10255 -0.00049 -0.00474 -0.00708 -0.01178 3.09077 D36 -0.33130 -0.00115 -0.00350 -0.02745 -0.03099 -0.36229 D37 -0.00920 -0.00100 -0.00494 -0.03565 -0.04055 -0.04975 D38 2.84013 -0.00166 -0.00371 -0.05602 -0.05976 2.78037 D39 -1.44473 0.00033 -0.00231 0.01561 0.01337 -1.43135 D40 0.67329 0.00041 -0.00141 0.01401 0.01266 0.68595 D41 2.71726 0.00034 -0.00272 0.01574 0.01309 2.73035 D42 1.96786 -0.00011 -0.00358 0.03122 0.02756 1.99542 D43 -2.19731 -0.00003 -0.00269 0.02961 0.02685 -2.17046 D44 -0.15334 -0.00010 -0.00400 0.03134 0.02728 -0.12606 D45 -1.53558 0.00047 -0.00062 0.01704 0.01645 -1.51913 D46 0.59355 0.00021 -0.00005 0.01571 0.01569 0.60924 D47 2.62041 0.00043 -0.00181 0.02049 0.01872 2.63913 D48 1.31209 -0.00013 0.00058 -0.00313 -0.00259 1.30951 D49 -2.84196 -0.00038 0.00114 -0.00446 -0.00335 -2.84531 D50 -0.81509 -0.00016 -0.00062 0.00032 -0.00032 -0.81542 D51 -1.02719 -0.00002 -0.00007 -0.00936 -0.00943 -1.03662 D52 1.07263 -0.00022 0.00053 -0.01374 -0.01321 1.05942 D53 -3.12436 -0.00010 0.00015 -0.01115 -0.01100 -3.13537 D54 -3.13259 -0.00009 -0.00091 -0.00831 -0.00923 3.14137 D55 -1.03277 -0.00029 -0.00031 -0.01269 -0.01301 -1.04578 D56 1.05342 -0.00017 -0.00069 -0.01010 -0.01080 1.04262 D57 1.06105 0.00024 0.00134 -0.00959 -0.00825 1.05280 D58 -3.12232 0.00003 0.00193 -0.01397 -0.01203 -3.13435 D59 -1.03612 0.00015 0.00155 -0.01138 -0.00982 -1.04595 D60 -3.09497 0.00010 -0.00151 0.00386 0.00234 -3.09263 D61 -0.99871 0.00029 -0.00187 0.00761 0.00574 -0.99297 D62 1.09849 0.00007 -0.00113 0.00249 0.00136 1.09985 D63 1.06097 -0.00040 -0.00185 -0.00135 -0.00320 1.05776 D64 -3.12595 -0.00020 -0.00221 0.00240 0.00019 -3.12576 D65 -1.02875 -0.00043 -0.00146 -0.00272 -0.00418 -1.03294 D66 -0.99816 0.00010 0.00058 -0.00097 -0.00039 -0.99855 D67 1.09811 0.00029 0.00022 0.00278 0.00301 1.10111 D68 -3.08788 0.00007 0.00097 -0.00234 -0.00137 -3.08925 Item Value Threshold Converged? Maximum Force 0.004706 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.486261 0.001800 NO RMS Displacement 0.122303 0.001200 NO Predicted change in Energy=-5.180000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005549 -0.115852 -0.001043 2 6 0 -0.017789 -0.037975 1.498002 3 6 0 1.165005 0.054490 2.222908 4 6 0 1.150402 0.067896 3.606890 5 6 0 -0.050929 -0.005389 4.291320 6 6 0 -1.240964 -0.054152 3.583270 7 6 0 -1.216180 -0.082561 2.195398 8 1 0 -2.147426 -0.163162 1.647634 9 6 0 -2.516485 -0.208338 4.358509 10 7 0 -3.514203 0.700545 4.180322 11 6 0 -4.750214 0.451774 4.916782 12 6 0 -5.630280 -0.554450 4.196965 13 1 0 -5.889967 -0.195326 3.202118 14 1 0 -5.101811 -1.500228 4.102749 15 1 0 -6.549990 -0.725289 4.753595 16 1 0 -4.498150 0.081818 5.908530 17 1 0 -5.265095 1.404539 5.027620 18 6 0 -3.333195 2.040925 3.640784 19 6 0 -2.973044 3.049956 4.719988 20 1 0 -2.892633 4.049521 4.296530 21 1 0 -3.725276 3.072692 5.506630 22 1 0 -2.016932 2.786844 5.170116 23 1 0 -2.559287 2.031524 2.883944 24 1 0 -4.263435 2.324056 3.146602 25 8 0 -2.635712 -1.141909 5.129960 26 1 0 -0.079648 -0.034332 5.371003 27 1 0 2.079620 0.125996 4.155064 28 1 0 2.107462 0.103827 1.693386 29 1 0 0.250932 -1.125727 -0.329365 30 1 0 -0.961783 0.145081 -0.423677 31 1 0 0.754843 0.555226 -0.416269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501248 0.000000 3 C 2.513824 1.390338 0.000000 4 C 3.789674 2.413149 1.384124 0.000000 5 C 4.294155 2.793704 2.400085 1.384562 0.000000 6 C 3.795379 2.417594 2.766058 2.394595 1.385603 7 C 2.513580 1.387260 2.385285 2.759648 2.399303 8 H 2.712135 2.138554 3.369052 3.842882 3.377761 9 C 5.037351 3.801974 4.264181 3.753305 2.474806 10 N 5.526207 4.468239 5.113105 4.742110 3.536231 11 C 6.864727 5.858647 6.511882 6.056438 4.762717 12 C 7.041179 6.249095 7.102366 6.834702 5.607096 13 H 6.709968 6.116473 7.126983 7.056906 5.942794 14 H 6.696471 5.896623 6.724874 6.464909 5.270817 15 H 8.121150 7.330820 8.156812 7.825606 6.555131 16 H 7.432727 6.288142 6.756913 6.099498 4.732943 17 H 7.441688 6.486391 7.143894 6.705497 5.451382 18 C 5.390900 4.461531 5.117626 4.898636 3.922228 19 C 6.417358 5.352573 5.686095 5.209077 4.249430 20 H 6.649731 5.727487 6.060083 5.716212 4.951526 21 H 7.377014 6.284171 6.618703 6.034074 4.944936 22 H 6.265537 5.045849 5.126063 4.457394 3.526191 23 H 4.417324 3.558493 4.268018 4.259140 3.524427 24 H 5.838240 5.130553 5.955846 5.883176 4.947919 25 O 5.861420 4.611215 4.932319 4.256528 2.945522 26 H 5.373340 3.873497 3.386378 2.153037 1.080453 27 H 4.651181 3.389099 2.138893 1.080424 2.138941 28 H 2.708761 2.138919 1.082152 2.139801 3.379325 29 H 1.089888 2.143522 2.956779 4.210450 4.764137 30 H 1.087399 2.148833 3.396445 4.551126 4.804528 31 H 1.088209 2.147855 2.717392 4.071825 4.808841 6 7 8 9 10 6 C 0.000000 7 C 1.388384 0.000000 8 H 2.140151 1.083403 0.000000 9 C 1.500574 2.526987 2.736255 0.000000 10 N 2.468533 3.135934 3.004759 1.361345 0.000000 11 C 3.788014 4.492308 4.223740 2.395195 1.460131 12 C 4.460158 4.869622 4.333874 3.137134 2.460299 13 H 4.666738 4.782309 4.052662 3.566202 2.720979 14 H 4.155374 4.554766 4.067398 2.901432 2.714759 15 H 5.477759 5.950378 5.417153 4.085645 3.402594 16 H 4.004320 4.958396 4.872489 2.532538 2.082709 17 H 4.517473 5.160102 4.858174 3.256369 2.068610 18 C 2.961434 3.328676 3.199484 2.498265 1.456188 19 C 3.731986 4.390078 4.521630 3.309924 2.470592 20 H 4.480724 4.929437 5.031768 4.274891 3.408151 21 H 4.432638 5.216842 5.277520 3.680288 2.725936 22 H 3.345365 4.209945 4.596461 3.143147 2.752119 23 H 2.564582 2.597573 2.552399 2.682006 2.089011 24 H 3.870644 3.997793 3.593140 3.306595 2.065360 25 O 2.349635 3.427673 3.650064 1.216925 2.251265 26 H 2.131909 3.373203 4.260961 2.644541 3.708630 27 H 3.374267 3.840063 4.923285 4.612738 5.623309 28 H 3.848191 3.366504 4.263502 5.346139 6.176085 29 H 4.322354 3.100813 3.253794 5.520540 6.152137 30 H 4.021599 2.641229 2.406469 5.040963 5.293410 31 H 4.511197 3.333543 3.633035 5.838075 6.274912 11 12 13 14 15 11 C 0.000000 12 C 1.518269 0.000000 13 H 2.158205 1.089095 0.000000 14 H 2.143965 1.087498 1.770620 0.000000 15 H 2.156688 1.088526 1.767363 1.766736 0.000000 16 H 1.088102 2.148490 3.055917 2.475505 2.489045 17 H 1.088646 2.158932 2.506490 3.052822 2.502442 18 C 2.482239 3.510257 3.424957 3.985119 4.386121 19 C 3.153983 4.508459 4.619981 5.061305 5.200784 20 H 4.096230 5.357348 5.310413 5.976432 6.031914 21 H 2.875349 4.301212 4.547154 4.977683 4.792779 22 H 3.603826 5.016727 5.269417 5.388389 5.749538 23 H 3.380562 4.224013 4.019145 4.519202 5.198204 24 H 2.622199 3.355193 2.999329 4.030166 4.136335 25 O 2.656386 3.191085 3.899073 2.695403 3.954339 26 H 4.717711 5.697228 6.204014 5.383256 6.536356 27 H 6.879897 7.739982 8.032788 7.363443 8.692129 28 H 7.585450 8.159282 8.143994 7.768631 9.219749 29 H 7.417683 7.443297 7.144764 6.959579 8.499963 30 H 6.554904 6.605645 6.127746 6.351016 7.667447 31 H 7.665363 7.955068 7.603259 7.677682 9.040343 16 17 18 19 20 16 H 0.000000 17 H 1.764595 0.000000 18 C 3.215258 2.461816 0.000000 19 C 3.542375 2.838227 1.520702 0.000000 20 H 4.573718 3.627533 2.158369 1.088537 0.000000 21 H 3.115154 2.320178 2.167868 1.088658 1.764038 22 H 3.744177 3.532936 2.151233 1.089034 1.767585 23 H 4.087623 3.508540 1.082511 2.139967 2.485726 24 H 3.565244 2.321005 1.090745 2.160459 2.485692 25 O 2.360583 3.661765 3.582535 4.225353 5.264177 26 H 4.452593 5.392321 4.229175 4.278832 5.073976 27 H 6.807617 7.506055 5.764548 5.864990 6.335406 28 H 7.835944 8.195338 6.094707 6.606931 6.880829 29 H 7.932419 8.094819 6.215765 7.302487 7.619980 30 H 7.253050 7.058425 5.073230 6.240253 6.422865 31 H 8.235358 8.160693 5.948028 6.819234 6.908303 21 22 23 24 25 21 H 0.000000 22 H 1.764480 0.000000 23 H 3.053202 2.468044 0.000000 24 H 2.533733 3.058686 1.748910 0.000000 25 O 4.369427 3.977387 3.888587 4.312320 0.000000 26 H 4.791931 3.428186 4.074535 5.292828 2.796121 27 H 6.648803 4.989207 5.173610 6.788432 4.979193 28 H 7.574683 6.024687 5.187676 6.901418 5.988288 29 H 8.215582 7.120092 5.309512 6.660545 6.175533 30 H 7.167729 6.275569 4.129291 5.328764 5.941487 31 H 7.841545 6.623485 4.904520 6.403587 6.718391 26 27 28 29 30 26 H 0.000000 27 H 2.483274 0.000000 28 H 4.281051 2.461935 0.000000 29 H 5.813314 5.002101 3.008327 0.000000 30 H 5.864185 5.496850 3.728796 1.759126 0.000000 31 H 5.876774 4.778740 2.546366 1.757009 1.764958 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.449543 -1.895767 0.795112 2 6 0 -2.684438 -0.726334 0.246673 3 6 0 -3.339279 0.448076 -0.106860 4 6 0 -2.645629 1.506902 -0.666804 5 6 0 -1.280629 1.411207 -0.878059 6 6 0 -0.606230 0.264280 -0.491229 7 6 0 -1.312308 -0.798750 0.055610 8 1 0 -0.786352 -1.709026 0.317391 9 6 0 0.858110 0.168201 -0.804595 10 7 0 1.736792 -0.081252 0.204837 11 6 0 3.137090 -0.226866 -0.182393 12 6 0 3.427853 -1.627646 -0.690735 13 1 0 3.204990 -2.368493 0.075820 14 1 0 2.816397 -1.832567 -1.566396 15 1 0 4.475689 -1.723466 -0.969568 16 1 0 3.363767 0.503372 -0.956561 17 1 0 3.745776 0.000358 0.691117 18 6 0 1.469842 0.149972 1.617549 19 6 0 1.804819 1.572060 2.039437 20 1 0 1.642508 1.701529 3.107990 21 1 0 2.843238 1.814959 1.820663 22 1 0 1.169898 2.277216 1.504999 23 1 0 0.428872 -0.053922 1.833505 24 1 0 2.063096 -0.567938 2.185335 25 8 0 1.232390 0.313680 -1.953358 26 1 0 -0.729066 2.212385 -1.348454 27 1 0 -3.172222 2.407166 -0.948833 28 1 0 -4.407431 0.525453 0.048433 29 1 0 -3.938858 -2.445608 -0.008692 30 1 0 -2.791686 -2.586267 1.317480 31 1 0 -4.223224 -1.567840 1.486547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1313330 0.4007017 0.3966612 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.0800055035 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.891388 0.453129 -0.008629 0.005082 Ang= 53.90 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -597.458289680 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0057 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.000070988 0.000045403 -0.000338921 2 6 0.000317526 0.000073660 -0.001102934 3 6 0.001271079 -0.000026779 -0.000488335 4 6 0.001279281 -0.000012163 0.000849826 5 6 0.000135358 0.001018952 0.001648935 6 6 -0.001311876 -0.000100127 -0.000207030 7 6 -0.002961879 0.000847918 -0.000217565 8 1 -0.001054574 0.000793923 -0.000105079 9 6 0.001432278 0.002635568 0.001616661 10 7 -0.000661709 0.000405739 -0.001837596 11 6 -0.000512338 0.000081763 0.000738446 12 6 -0.000285135 -0.000172207 0.000080271 13 1 -0.000378086 0.000218624 -0.000809944 14 1 0.000073056 -0.000791170 -0.000145177 15 1 -0.000783363 -0.000335819 0.000313303 16 1 -0.000046872 0.000141515 0.000944127 17 1 -0.000451763 0.000477813 0.000102421 18 6 -0.000232417 -0.000715370 0.000106778 19 6 0.000289562 0.000611640 0.000162228 20 1 0.000189054 0.000912320 -0.000123690 21 1 -0.000549544 0.000063203 0.000704720 22 1 0.000792395 -0.000113656 0.000398264 23 1 0.002071971 -0.001551523 -0.002284568 24 1 -0.000328780 0.000313923 -0.000590283 25 8 -0.000355992 -0.004828038 0.001039833 26 1 0.000395232 0.000014636 0.000878425 27 1 0.000826574 0.000023694 0.000363676 28 1 0.000725666 0.000107809 -0.000338885 29 1 0.000291973 -0.000861654 -0.000381909 30 1 -0.000686346 0.000213351 -0.000535397 31 1 0.000580657 0.000507050 -0.000440601 ------------------------------------------------------------------- Cartesian Forces: Max 0.004828038 RMS 0.000973878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008063027 RMS 0.001405024 Search for a local minimum. Step number 3 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.11D-04 DEPred=-5.18D-04 R=-6.01D-01 Trust test=-6.01D-01 RLast= 2.61D-01 DXMaxT set to 2.02D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67116. Iteration 1 RMS(Cart)= 0.08122702 RMS(Int)= 0.00108635 Iteration 2 RMS(Cart)= 0.00227607 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83695 0.00168 0.00045 0.00000 0.00045 2.83739 R2 2.05959 0.00098 0.00197 0.00000 0.00197 2.06156 R3 2.05489 0.00086 0.00192 0.00000 0.00192 2.05681 R4 2.05642 0.00088 0.00190 0.00000 0.00190 2.05832 R5 2.62736 0.00263 0.00116 0.00000 0.00116 2.62852 R6 2.62154 0.00294 0.00162 0.00000 0.00162 2.62316 R7 2.61562 0.00228 0.00197 0.00000 0.00197 2.61758 R8 2.04497 0.00080 0.00110 0.00000 0.00110 2.04607 R9 2.61644 0.00219 0.00073 0.00000 0.00073 2.61717 R10 2.04171 0.00090 0.00128 0.00000 0.00128 2.04299 R11 2.61841 0.00290 0.00211 0.00000 0.00211 2.62052 R12 2.04176 0.00087 0.00101 0.00000 0.00101 2.04277 R13 2.62367 0.00156 0.00100 0.00000 0.00100 2.62466 R14 2.83567 0.00026 -0.00259 0.00000 -0.00259 2.83308 R15 2.04733 0.00090 0.00119 0.00000 0.00119 2.04853 R16 2.57257 0.00062 0.00122 0.00000 0.00122 2.57379 R17 2.29965 0.00440 0.00337 0.00000 0.00337 2.30303 R18 2.75925 0.00270 0.00108 0.00000 0.00108 2.76033 R19 2.75180 0.00046 -0.00050 0.00000 -0.00050 2.75130 R20 2.86911 0.00179 0.00104 0.00000 0.00104 2.87016 R21 2.05622 0.00080 0.00083 0.00000 0.00083 2.05704 R22 2.05724 0.00064 0.00150 0.00000 0.00150 2.05874 R23 2.05809 0.00090 0.00168 0.00000 0.00168 2.05977 R24 2.05507 0.00074 0.00155 0.00000 0.00155 2.05662 R25 2.05702 0.00087 0.00185 0.00000 0.00185 2.05887 R26 2.87371 0.00194 0.00124 0.00000 0.00124 2.87495 R27 2.04565 0.00309 0.00365 0.00000 0.00365 2.04930 R28 2.06121 0.00063 0.00128 0.00000 0.00128 2.06249 R29 2.05704 0.00090 0.00184 0.00000 0.00184 2.05887 R30 2.05727 0.00089 0.00173 0.00000 0.00173 2.05899 R31 2.05798 0.00088 0.00146 0.00000 0.00146 2.05943 A1 1.93090 0.00004 0.00157 0.00000 0.00157 1.93246 A2 1.94101 0.00029 0.00061 0.00000 0.00061 1.94163 A3 1.93877 0.00007 0.00035 0.00000 0.00035 1.93912 A4 1.88131 -0.00011 -0.00084 0.00000 -0.00084 1.88047 A5 1.87700 -0.00013 -0.00072 0.00000 -0.00072 1.87627 A6 1.89257 -0.00017 -0.00109 0.00000 -0.00109 1.89147 A7 2.10697 -0.00021 0.00039 0.00000 0.00039 2.10735 A8 2.11033 0.00037 -0.00064 0.00000 -0.00064 2.10970 A9 2.06568 -0.00015 0.00027 0.00000 0.00027 2.06595 A10 2.10948 0.00031 -0.00021 0.00000 -0.00020 2.10927 A11 2.08152 -0.00008 0.00063 0.00000 0.00063 2.08215 A12 2.09211 -0.00022 -0.00039 0.00000 -0.00039 2.09172 A13 2.09777 -0.00008 0.00038 0.00000 0.00038 2.09815 A14 2.09297 -0.00006 -0.00022 0.00000 -0.00022 2.09275 A15 2.09240 0.00014 -0.00015 0.00000 -0.00015 2.09225 A16 2.08800 -0.00038 -0.00040 0.00000 -0.00039 2.08761 A17 2.11584 -0.00024 -0.00070 0.00000 -0.00070 2.11514 A18 2.07930 0.00061 0.00108 0.00000 0.00108 2.08037 A19 2.09002 0.00073 0.00057 0.00000 0.00058 2.09060 A20 2.05971 0.00165 0.00200 0.00000 0.00200 2.06171 A21 2.12882 -0.00230 -0.00160 0.00000 -0.00159 2.12723 A22 2.11448 -0.00041 -0.00033 0.00000 -0.00033 2.11415 A23 2.08375 0.00066 0.00076 0.00000 0.00076 2.08451 A24 2.08471 -0.00024 -0.00038 0.00000 -0.00038 2.08433 A25 2.07916 -0.00806 -0.00857 0.00000 -0.00854 2.07062 A26 2.08244 0.00296 0.00396 0.00000 0.00398 2.08643 A27 2.12158 0.00510 0.00435 0.00000 0.00438 2.12596 A28 2.02710 0.00351 0.00471 0.00000 0.00472 2.03181 A29 2.17966 -0.00654 -0.00747 0.00000 -0.00745 2.17221 A30 2.03636 0.00311 0.00577 0.00000 0.00578 2.04214 A31 1.94386 0.00082 0.00089 0.00000 0.00089 1.94475 A32 1.89816 -0.00016 -0.00044 0.00000 -0.00044 1.89772 A33 1.87822 -0.00019 -0.00109 0.00000 -0.00109 1.87713 A34 1.91885 -0.00008 0.00016 0.00000 0.00016 1.91901 A35 1.93279 -0.00036 -0.00002 0.00000 -0.00002 1.93278 A36 1.89055 -0.00005 0.00045 0.00000 0.00045 1.89100 A37 1.93131 0.00011 0.00231 0.00000 0.00231 1.93361 A38 1.91322 0.00039 0.00228 0.00000 0.00228 1.91550 A39 1.92979 0.00022 -0.00322 0.00000 -0.00322 1.92657 A40 1.90023 -0.00020 -0.00032 0.00000 -0.00032 1.89991 A41 1.89378 -0.00021 -0.00036 0.00000 -0.00036 1.89342 A42 1.89483 -0.00033 -0.00074 0.00000 -0.00074 1.89409 A43 1.95763 0.00108 0.00251 0.00000 0.00251 1.96014 A44 1.91763 -0.00162 -0.00539 0.00000 -0.00538 1.91224 A45 1.87632 0.00009 0.00020 0.00000 0.00020 1.87651 A46 1.90987 0.00059 0.00205 0.00000 0.00205 1.91192 A47 1.92973 -0.00022 -0.00015 0.00000 -0.00015 1.92958 A48 1.87047 0.00001 0.00059 0.00000 0.00059 1.87106 A49 1.92913 0.00033 -0.00349 0.00000 -0.00349 1.92564 A50 1.94229 0.00006 0.00117 0.00000 0.00117 1.94346 A51 1.91872 0.00005 0.00292 0.00000 0.00292 1.92164 A52 1.88910 -0.00016 -0.00057 0.00000 -0.00057 1.88854 A53 1.89419 -0.00021 -0.00025 0.00000 -0.00025 1.89394 A54 1.88917 -0.00009 0.00019 0.00000 0.00020 1.88936 D1 1.37964 -0.00005 0.00093 0.00000 0.00093 1.38057 D2 -1.73990 -0.00010 -0.00017 0.00000 -0.00017 -1.74007 D3 -2.81336 0.00003 0.00131 0.00000 0.00131 -2.81205 D4 0.35028 -0.00002 0.00021 0.00000 0.00021 0.35049 D5 -0.70366 0.00005 0.00058 0.00000 0.00058 -0.70308 D6 2.45999 0.00000 -0.00052 0.00000 -0.00052 2.45946 D7 -3.09219 -0.00022 -0.00470 0.00000 -0.00470 -3.09689 D8 0.03590 -0.00002 -0.00128 0.00000 -0.00128 0.03462 D9 0.02790 -0.00016 -0.00363 0.00000 -0.00363 0.02427 D10 -3.12719 0.00004 -0.00021 0.00000 -0.00021 -3.12741 D11 3.10513 -0.00011 -0.00069 0.00000 -0.00069 3.10444 D12 -0.01247 -0.00040 -0.00314 0.00000 -0.00314 -0.01561 D13 -0.01492 -0.00016 -0.00177 0.00000 -0.00177 -0.01669 D14 -3.13251 -0.00045 -0.00422 0.00000 -0.00423 -3.13674 D15 -0.00483 0.00014 0.00223 0.00000 0.00223 -0.00259 D16 3.12634 0.00018 0.00341 0.00000 0.00341 3.12975 D17 -3.13284 -0.00007 -0.00121 0.00000 -0.00121 -3.13405 D18 -0.00167 -0.00003 -0.00003 0.00000 -0.00003 -0.00170 D19 -0.03168 0.00024 0.00463 0.00000 0.00462 -0.02706 D20 3.10028 0.00004 0.00265 0.00000 0.00265 3.10293 D21 3.12033 0.00019 0.00345 0.00000 0.00345 3.12378 D22 -0.03089 0.00000 0.00147 0.00000 0.00147 -0.02942 D23 0.04437 -0.00054 -0.00992 0.00000 -0.00992 0.03445 D24 3.08462 0.00014 0.00155 0.00000 0.00154 3.08616 D25 -3.08780 -0.00034 -0.00797 0.00000 -0.00797 -3.09577 D26 -0.04754 0.00034 0.00349 0.00000 0.00349 -0.04406 D27 -0.02110 0.00051 0.00857 0.00000 0.00857 -0.01253 D28 3.09648 0.00082 0.01103 0.00000 0.01103 3.10751 D29 -3.05722 -0.00045 -0.00355 0.00000 -0.00356 -3.06077 D30 0.06036 -0.00014 -0.00108 0.00000 -0.00109 0.05928 D31 2.18465 0.00105 0.08154 0.00000 0.08154 2.26619 D32 -0.95799 -0.00017 0.06269 0.00000 0.06269 -0.89531 D33 -1.06066 0.00194 0.09339 0.00000 0.09339 -0.96727 D34 2.07988 0.00072 0.07454 0.00000 0.07454 2.15442 D35 3.09077 0.00055 0.00791 0.00000 0.00790 3.09867 D36 -0.36229 0.00155 0.02080 0.00000 0.02081 -0.34148 D37 -0.04975 0.00180 0.02721 0.00000 0.02720 -0.02255 D38 2.78037 0.00280 0.04011 0.00000 0.04012 2.82049 D39 -1.43135 -0.00049 -0.00898 0.00000 -0.00899 -1.44034 D40 0.68595 -0.00017 -0.00850 0.00000 -0.00852 0.67744 D41 2.73035 -0.00042 -0.00879 0.00000 -0.00880 2.72155 D42 1.99542 0.00040 -0.01849 0.00000 -0.01848 1.97694 D43 -2.17046 0.00072 -0.01802 0.00000 -0.01800 -2.18847 D44 -0.12606 0.00047 -0.01831 0.00000 -0.01829 -0.14435 D45 -1.51913 -0.00031 -0.01104 0.00000 -0.01105 -1.53018 D46 0.60924 0.00003 -0.01053 0.00000 -0.01054 0.59870 D47 2.63913 -0.00077 -0.01256 0.00000 -0.01257 2.62656 D48 1.30951 0.00074 0.00174 0.00000 0.00174 1.31125 D49 -2.84531 0.00108 0.00225 0.00000 0.00226 -2.84305 D50 -0.81542 0.00028 0.00022 0.00000 0.00022 -0.81519 D51 -1.03662 0.00002 0.00633 0.00000 0.00633 -1.03029 D52 1.05942 0.00009 0.00887 0.00000 0.00887 1.06828 D53 -3.13537 0.00007 0.00738 0.00000 0.00738 -3.12798 D54 3.14137 -0.00027 0.00619 0.00000 0.00619 -3.13562 D55 -1.04578 -0.00019 0.00873 0.00000 0.00873 -1.03705 D56 1.04262 -0.00022 0.00725 0.00000 0.00725 1.04987 D57 1.05280 0.00007 0.00554 0.00000 0.00554 1.05834 D58 -3.13435 0.00015 0.00807 0.00000 0.00807 -3.12627 D59 -1.04595 0.00013 0.00659 0.00000 0.00659 -1.03935 D60 -3.09263 -0.00056 -0.00157 0.00000 -0.00157 -3.09420 D61 -0.99297 -0.00050 -0.00385 0.00000 -0.00385 -0.99682 D62 1.09985 -0.00054 -0.00091 0.00000 -0.00091 1.09894 D63 1.05776 0.00037 0.00215 0.00000 0.00215 1.05991 D64 -3.12576 0.00042 -0.00013 0.00000 -0.00013 -3.12589 D65 -1.03294 0.00039 0.00281 0.00000 0.00281 -1.03013 D66 -0.99855 0.00012 0.00026 0.00000 0.00026 -0.99829 D67 1.10111 0.00018 -0.00202 0.00000 -0.00202 1.09910 D68 -3.08925 0.00014 0.00092 0.00000 0.00092 -3.08833 Item Value Threshold Converged? Maximum Force 0.008063 0.000450 NO RMS Force 0.001405 0.000300 NO Maximum Displacement 0.325742 0.001800 NO RMS Displacement 0.081967 0.001200 NO Predicted change in Energy=-1.895858D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020273 0.001597 0.025687 2 6 0 -0.026998 0.007751 1.527143 3 6 0 1.165145 0.029545 2.243432 4 6 0 1.163050 -0.017861 3.627783 5 6 0 -0.034009 -0.084924 4.321057 6 6 0 -1.231956 -0.071782 3.622673 7 6 0 -1.220758 -0.033094 2.234345 8 1 0 -2.159911 -0.055158 1.693387 9 6 0 -2.505154 -0.218827 4.400461 10 7 0 -3.508326 0.677072 4.185915 11 6 0 -4.746775 0.455969 4.928220 12 6 0 -5.629277 -0.571847 4.241488 13 1 0 -5.883063 -0.250636 3.231297 14 1 0 -5.108507 -1.525917 4.186822 15 1 0 -6.553175 -0.713393 4.801308 16 1 0 -4.496860 0.119111 5.932705 17 1 0 -5.259075 1.414330 5.005464 18 6 0 -3.326274 1.987970 3.579183 19 6 0 -2.972478 3.054765 4.604516 20 1 0 -2.890920 4.029254 4.124155 21 1 0 -3.730228 3.122107 5.384547 22 1 0 -2.018011 2.819986 5.075203 23 1 0 -2.546803 1.934927 2.827101 24 1 0 -4.254310 2.243607 3.064792 25 8 0 -2.625324 -1.141424 5.187623 26 1 0 -0.053052 -0.158268 5.399386 27 1 0 2.099046 -0.011128 4.168756 28 1 0 2.104695 0.074818 1.707234 29 1 0 0.190162 -0.998756 -0.355286 30 1 0 -0.983401 0.313061 -0.374343 31 1 0 0.746202 0.669165 -0.365792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501484 0.000000 3 C 2.514834 1.390953 0.000000 4 C 3.791534 2.414448 1.385164 0.000000 5 C 4.296264 2.795460 2.401583 1.384947 0.000000 6 C 3.796297 2.418573 2.767430 2.395618 1.386719 7 C 2.514068 1.388116 2.386742 2.761239 2.401131 8 H 2.713392 2.140306 3.371308 3.845172 3.380088 9 C 5.036056 3.801124 4.264452 3.754083 2.476043 10 N 5.470857 4.431332 5.102339 4.755649 3.559463 11 C 6.825035 5.834768 6.506975 6.069735 4.782402 12 C 7.040081 6.252130 7.107607 6.842459 5.616979 13 H 6.686693 6.104458 7.122613 7.061098 5.952014 14 H 6.748220 5.936983 6.749440 6.474503 5.276837 15 H 8.123828 7.336975 8.164996 7.835883 6.566974 16 H 7.412591 6.277025 6.758480 6.112774 4.749324 17 H 7.364716 6.438308 7.128608 6.722564 5.478822 18 C 5.244297 4.360890 5.078632 4.917291 3.960590 19 C 6.245240 5.237401 5.643279 5.243819 4.309593 20 H 6.423400 5.578441 5.998871 5.749800 5.012701 21 H 7.226253 6.188109 6.587505 6.073697 5.007803 22 H 6.118161 4.945860 5.092934 4.501950 3.597708 23 H 4.238991 3.428311 4.213041 4.268195 3.553285 24 H 5.673609 5.023304 5.911616 5.897371 4.981084 25 O 5.893927 4.633683 4.940353 4.248209 2.929513 26 H 5.376177 3.875888 3.388115 2.153415 1.080988 27 H 4.653675 3.390949 2.140256 1.081103 2.139758 28 H 2.710803 2.140338 1.082734 2.140979 3.381072 29 H 1.090931 2.145636 2.959954 4.215864 4.770066 30 H 1.088416 2.150248 3.398437 4.553435 4.806924 31 H 1.089214 2.149072 2.718948 4.073624 4.810815 6 7 8 9 10 6 C 0.000000 7 C 1.388912 0.000000 8 H 2.140916 1.084034 0.000000 9 C 1.499203 2.525119 2.733903 0.000000 10 N 2.461683 3.089649 2.926957 1.361991 0.000000 11 C 3.786413 4.464184 4.173399 2.399738 1.460705 12 C 4.468717 4.873800 4.335469 3.148022 2.461976 13 H 4.670971 4.772665 4.033019 3.574665 2.722374 14 H 4.178567 4.599487 4.132139 2.920886 2.722819 15 H 5.487825 5.957079 5.421552 4.097775 3.403412 16 H 4.004034 4.943064 4.843915 2.535521 2.083217 17 H 4.509804 5.107068 4.768025 3.258422 2.068896 18 C 2.937794 3.213485 3.015129 2.493729 1.455925 19 C 3.710623 4.268619 4.336652 3.313070 2.473010 20 H 4.452206 4.781579 4.808890 4.274500 3.409124 21 H 4.421141 5.116298 5.117183 3.692029 2.732060 22 H 3.330172 4.104407 4.441088 3.150709 2.757526 23 H 2.527576 2.445989 2.322807 2.667555 2.086408 24 H 3.847971 3.882711 3.398761 3.302596 2.065778 25 O 2.352590 3.452978 3.688668 1.218709 2.256112 26 H 2.134011 3.375899 4.264260 2.648457 3.756224 27 H 3.376012 3.842333 4.926266 4.614702 5.649472 28 H 3.850148 3.368698 4.266608 5.346999 6.165434 29 H 4.325027 3.103125 3.257343 5.521788 6.091775 30 H 4.023185 2.642236 2.407336 5.039581 5.225294 31 H 4.513310 3.335088 3.634605 5.837552 6.230499 11 12 13 14 15 11 C 0.000000 12 C 1.518821 0.000000 13 H 2.161016 1.089986 0.000000 14 H 2.146716 1.088319 1.771808 0.000000 15 H 2.155597 1.089506 1.768652 1.767726 0.000000 16 H 1.088541 2.149421 3.058738 2.475548 2.490293 17 H 1.089438 2.160002 2.511801 3.055797 2.498716 18 C 2.486916 3.506442 3.416073 3.986600 4.382219 19 C 3.163330 4.510287 4.613341 5.071463 5.201840 20 H 4.105982 5.355605 5.297885 5.981768 6.030204 21 H 2.889619 4.307931 4.543851 4.993829 4.797944 22 H 3.613355 5.024028 5.269472 5.406224 5.755649 23 H 3.382587 4.217351 4.008827 4.515374 5.192505 24 H 2.628790 3.346928 2.983590 4.024663 4.128452 25 O 2.668240 3.200519 3.903022 2.704743 3.969945 26 H 4.757134 5.710172 6.220786 5.375724 6.551142 27 H 6.903639 7.748979 8.040539 7.365035 8.703691 28 H 7.580413 8.164248 8.138364 7.793651 9.227854 29 H 7.375975 7.428220 7.092766 6.998895 8.493792 30 H 6.503889 6.608564 6.109426 6.418922 7.672246 31 H 7.631829 7.963283 7.598174 7.734488 9.049382 16 17 18 19 20 16 H 0.000000 17 H 1.765882 0.000000 18 C 3.225208 2.469627 0.000000 19 C 3.564532 2.842589 1.521358 0.000000 20 H 4.597729 3.636302 2.157167 1.089508 0.000000 21 H 3.147409 2.323269 2.169973 1.089573 1.765203 22 H 3.764933 3.533444 2.154502 1.089805 1.768839 23 H 4.092027 3.517486 1.084443 2.143464 2.487362 24 H 3.577322 2.337405 1.091421 2.161439 2.483872 25 O 2.376287 3.674466 3.587689 4.250710 5.285586 26 H 4.484283 5.452606 4.316649 4.413440 5.216805 27 H 6.828942 7.541482 5.811891 5.942217 6.420781 28 H 7.838182 8.179103 6.054731 6.561403 6.814341 29 H 7.921908 8.015910 6.063490 7.143736 7.405359 30 H 7.222247 6.959634 4.891292 6.021827 6.138827 31 H 8.213606 8.091293 5.821266 6.650085 6.684196 21 22 23 24 25 21 H 0.000000 22 H 1.765972 0.000000 23 H 3.057845 2.473240 0.000000 24 H 2.535288 3.061862 1.751388 0.000000 25 O 4.408774 4.009269 3.878423 4.314909 0.000000 26 H 4.927749 3.582758 4.149327 5.373072 2.761888 27 H 6.728725 5.078091 5.212589 6.831376 4.963400 28 H 7.540221 5.989647 5.133278 6.854455 5.997120 29 H 8.080635 6.996359 5.121042 6.477900 6.218614 30 H 6.971413 6.087088 3.914578 5.123817 5.978872 31 H 7.689067 6.470807 4.758215 6.265213 6.744320 26 27 28 29 30 26 H 0.000000 27 H 2.483471 0.000000 28 H 4.282778 2.463028 0.000000 29 H 5.820810 5.008613 3.011974 0.000000 30 H 5.867167 5.499665 3.731764 1.760250 0.000000 31 H 5.878838 4.780702 2.548762 1.758196 1.765902 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.386947 -1.976265 -0.653555 2 6 0 -2.652925 -0.713719 -0.304785 3 6 0 -3.339059 0.400425 0.167080 4 6 0 -2.671359 1.583050 0.439578 5 6 0 -1.302637 1.670916 0.247336 6 6 0 -0.599162 0.558334 -0.188869 7 6 0 -1.277600 -0.620950 -0.468311 8 1 0 -0.726280 -1.477421 -0.839302 9 6 0 0.868346 0.709830 -0.455471 10 7 0 1.728674 -0.188884 0.098757 11 6 0 3.141123 -0.028888 -0.237469 12 6 0 3.468257 -0.666090 -1.576787 13 1 0 3.232521 -1.730231 -1.566780 14 1 0 2.890454 -0.185202 -2.363762 15 1 0 4.527322 -0.549015 -1.804158 16 1 0 3.375833 1.033704 -0.264473 17 1 0 3.722956 -0.488404 0.560773 18 6 0 1.412551 -1.036373 1.239610 19 6 0 1.712759 -0.354689 2.566152 20 1 0 1.510256 -1.032744 3.394560 21 1 0 2.755886 -0.045762 2.626306 22 1 0 1.087441 0.530252 2.682477 23 1 0 0.365584 -1.316818 1.204584 24 1 0 1.995899 -1.953347 1.139286 25 8 0 1.258434 1.613740 -1.173823 26 1 0 -0.771193 2.596076 0.421061 27 1 0 -3.221520 2.443009 0.795355 28 1 0 -4.410260 0.340489 0.312847 29 1 0 -3.858115 -1.890622 -1.633758 30 1 0 -2.711912 -2.829544 -0.683430 31 1 0 -4.173132 -2.185634 0.070644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1280786 0.4062042 0.3965586 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.8896611774 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.53D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995706 0.092518 -0.003208 0.000448 Ang= 10.62 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.929515 -0.368723 0.005467 -0.004006 Ang= -43.28 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -597.458774877 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0058 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000001357 0.000188596 -0.001221344 2 6 -0.000190385 0.000030815 -0.000711840 3 6 0.000985134 0.000083925 0.000029934 4 6 0.001334748 0.000099810 0.000222813 5 6 -0.000234258 0.000175086 0.001180260 6 6 0.000145312 -0.000039312 0.000106418 7 6 -0.000998532 -0.000333057 -0.000481627 8 1 -0.000347293 0.000172211 -0.000092297 9 6 -0.000542463 0.000010110 0.000798638 10 7 0.000490695 -0.000245682 -0.000425719 11 6 -0.000053129 0.000266878 0.000021334 12 6 -0.000916893 -0.000517573 0.000192043 13 1 -0.000081047 0.000127440 -0.000252854 14 1 0.000104874 -0.000145337 0.000070268 15 1 -0.000363959 -0.000319651 -0.000080995 16 1 -0.000137516 0.000229394 0.000559302 17 1 -0.000288913 0.000033649 -0.000015388 18 6 -0.000190025 -0.000081250 -0.000255734 19 6 0.000086445 0.001203419 0.000024278 20 1 0.000167207 0.000457764 0.000243146 21 1 -0.000124880 -0.000037548 0.000255741 22 1 0.000325033 -0.000198149 0.000069725 23 1 -0.000027637 0.000039456 -0.000407850 24 1 -0.000133792 0.000301953 -0.000360189 25 8 -0.000032131 -0.001287037 0.000554586 26 1 0.000109361 -0.000046979 0.000352155 27 1 0.000408299 -0.000050919 0.000161825 28 1 0.000320608 0.000034303 -0.000202100 29 1 0.000096139 -0.000304652 -0.000042047 30 1 -0.000119144 0.000051639 -0.000227095 31 1 0.000206783 0.000100699 -0.000065387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334748 RMS 0.000421778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001990409 RMS 0.000540069 Search for a local minimum. Step number 4 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00367 0.00612 0.00677 0.00788 Eigenvalues --- 0.00900 0.01239 0.01406 0.01481 0.01715 Eigenvalues --- 0.02076 0.02082 0.02092 0.02112 0.02134 Eigenvalues --- 0.02146 0.02161 0.03244 0.04217 0.04329 Eigenvalues --- 0.05390 0.05423 0.05485 0.05596 0.05626 Eigenvalues --- 0.05700 0.07090 0.07197 0.09283 0.09477 Eigenvalues --- 0.12702 0.12869 0.15629 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16049 0.16063 Eigenvalues --- 0.21827 0.21994 0.22059 0.23410 0.23497 Eigenvalues --- 0.24234 0.24282 0.24894 0.24957 0.24996 Eigenvalues --- 0.29209 0.29620 0.31162 0.31541 0.33736 Eigenvalues --- 0.33951 0.34035 0.34086 0.34099 0.34129 Eigenvalues --- 0.34149 0.34192 0.34235 0.34281 0.34297 Eigenvalues --- 0.34402 0.34436 0.35051 0.35059 0.35174 Eigenvalues --- 0.35322 0.35632 0.36863 0.41548 0.41895 Eigenvalues --- 0.44048 0.45704 0.46110 0.46306 0.49183 Eigenvalues --- 0.53039 0.89561 RFO step: Lambda=-1.62810735D-04 EMin= 3.23625737D-03 Quartic linear search produced a step of -0.00258. Iteration 1 RMS(Cart)= 0.01880461 RMS(Int)= 0.00012055 Iteration 2 RMS(Cart)= 0.00018680 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83739 0.00156 0.00000 0.00400 0.00400 2.84139 R2 2.06156 0.00031 0.00000 0.00036 0.00036 2.06192 R3 2.05681 0.00020 0.00000 0.00010 0.00010 2.05691 R4 2.05832 0.00023 0.00000 0.00017 0.00017 2.05849 R5 2.62852 0.00176 0.00000 0.00293 0.00293 2.63145 R6 2.62316 0.00188 0.00000 0.00308 0.00308 2.62624 R7 2.61758 0.00119 0.00000 0.00169 0.00170 2.61928 R8 2.04607 0.00038 0.00000 0.00066 0.00066 2.04673 R9 2.61717 0.00180 0.00000 0.00300 0.00300 2.62017 R10 2.04299 0.00043 0.00000 0.00075 0.00075 2.04374 R11 2.62052 0.00165 0.00000 0.00254 0.00254 2.62306 R12 2.04277 0.00035 0.00000 0.00062 0.00062 2.04339 R13 2.62466 0.00183 0.00000 0.00301 0.00302 2.62768 R14 2.83308 0.00199 0.00000 0.00546 0.00546 2.83854 R15 2.04853 0.00034 0.00000 0.00061 0.00061 2.04914 R16 2.57379 0.00163 0.00000 0.00222 0.00222 2.57601 R17 2.30303 0.00134 0.00000 0.00054 0.00054 2.30357 R18 2.76033 0.00177 0.00000 0.00391 0.00391 2.76424 R19 2.75130 0.00171 0.00000 0.00378 0.00378 2.75508 R20 2.87016 0.00134 0.00000 0.00352 0.00352 2.87367 R21 2.05704 0.00041 0.00000 0.00080 0.00081 2.05785 R22 2.05874 0.00016 0.00000 0.00009 0.00009 2.05883 R23 2.05977 0.00029 0.00000 0.00036 0.00037 2.06014 R24 2.05662 0.00017 0.00000 0.00010 0.00011 2.05673 R25 2.05887 0.00031 0.00000 0.00036 0.00036 2.05923 R26 2.87495 0.00151 0.00000 0.00401 0.00401 2.87896 R27 2.04930 0.00026 0.00000 0.00016 0.00017 2.04947 R28 2.06249 0.00035 0.00000 0.00059 0.00059 2.06307 R29 2.05887 0.00031 0.00000 0.00038 0.00038 2.05925 R30 2.05899 0.00027 0.00000 0.00030 0.00031 2.05930 R31 2.05943 0.00036 0.00000 0.00058 0.00058 2.06001 A1 1.93246 -0.00016 0.00000 -0.00138 -0.00138 1.93108 A2 1.94163 0.00029 0.00000 0.00172 0.00172 1.94335 A3 1.93912 -0.00006 0.00000 -0.00063 -0.00063 1.93849 A4 1.88047 -0.00003 0.00000 0.00028 0.00028 1.88075 A5 1.87627 0.00001 0.00000 -0.00028 -0.00028 1.87599 A6 1.89147 -0.00006 0.00000 0.00028 0.00027 1.89175 A7 2.10735 -0.00034 0.00000 -0.00124 -0.00124 2.10611 A8 2.10970 0.00060 0.00000 0.00218 0.00218 2.11188 A9 2.06595 -0.00026 0.00000 -0.00094 -0.00094 2.06501 A10 2.10927 0.00027 0.00000 0.00099 0.00099 2.11026 A11 2.08215 -0.00015 0.00000 -0.00068 -0.00068 2.08147 A12 2.09172 -0.00012 0.00000 -0.00031 -0.00031 2.09141 A13 2.09815 -0.00002 0.00000 -0.00029 -0.00029 2.09786 A14 2.09275 -0.00005 0.00000 -0.00019 -0.00019 2.09255 A15 2.09225 0.00007 0.00000 0.00048 0.00048 2.09273 A16 2.08761 0.00005 0.00000 0.00007 0.00007 2.08768 A17 2.11514 -0.00014 0.00000 -0.00055 -0.00055 2.11459 A18 2.08037 0.00009 0.00000 0.00047 0.00047 2.08084 A19 2.09060 -0.00012 0.00000 -0.00014 -0.00014 2.09047 A20 2.06171 0.00029 0.00000 0.00097 0.00097 2.06269 A21 2.12723 -0.00017 0.00000 -0.00054 -0.00054 2.12669 A22 2.11415 0.00009 0.00000 0.00033 0.00033 2.11448 A23 2.08451 0.00004 0.00000 0.00036 0.00036 2.08486 A24 2.08433 -0.00013 0.00000 -0.00061 -0.00061 2.08372 A25 2.07062 -0.00041 -0.00001 -0.00108 -0.00111 2.06952 A26 2.08643 -0.00008 0.00000 -0.00055 -0.00056 2.08587 A27 2.12596 0.00049 0.00001 0.00147 0.00147 2.12742 A28 2.03181 0.00051 0.00001 0.00159 0.00160 2.03341 A29 2.17221 -0.00018 -0.00001 -0.00007 -0.00008 2.17213 A30 2.04214 -0.00033 0.00001 -0.00165 -0.00164 2.04049 A31 1.94475 0.00070 0.00000 0.00314 0.00314 1.94788 A32 1.89772 -0.00009 0.00000 0.00136 0.00136 1.89908 A33 1.87713 -0.00014 0.00000 -0.00004 -0.00004 1.87709 A34 1.91901 -0.00019 0.00000 -0.00039 -0.00040 1.91861 A35 1.93278 -0.00028 0.00000 -0.00181 -0.00181 1.93096 A36 1.89100 -0.00002 0.00000 -0.00234 -0.00234 1.88866 A37 1.93361 -0.00012 0.00000 -0.00113 -0.00113 1.93249 A38 1.91550 -0.00017 0.00000 -0.00151 -0.00151 1.91399 A39 1.92657 0.00059 0.00000 0.00387 0.00387 1.93044 A40 1.89991 0.00008 0.00000 0.00000 0.00000 1.89990 A41 1.89342 -0.00019 0.00000 -0.00048 -0.00048 1.89294 A42 1.89409 -0.00019 0.00000 -0.00078 -0.00078 1.89331 A43 1.96014 0.00021 0.00000 0.00085 0.00085 1.96099 A44 1.91224 -0.00005 -0.00001 0.00013 0.00013 1.91237 A45 1.87651 0.00010 0.00000 0.00216 0.00216 1.87868 A46 1.91192 -0.00010 0.00000 -0.00138 -0.00138 1.91054 A47 1.92958 -0.00003 0.00000 0.00072 0.00072 1.93030 A48 1.87106 -0.00014 0.00000 -0.00260 -0.00260 1.86846 A49 1.92564 0.00071 0.00000 0.00501 0.00501 1.93065 A50 1.94346 -0.00004 0.00000 -0.00054 -0.00054 1.94292 A51 1.92164 -0.00036 0.00000 -0.00307 -0.00307 1.91857 A52 1.88854 -0.00021 0.00000 0.00016 0.00016 1.88869 A53 1.89394 -0.00017 0.00000 -0.00069 -0.00068 1.89326 A54 1.88936 0.00006 0.00000 -0.00094 -0.00094 1.88842 D1 1.38057 -0.00005 0.00000 0.00101 0.00101 1.38158 D2 -1.74007 -0.00004 0.00000 0.00140 0.00140 -1.73867 D3 -2.81205 0.00000 0.00000 0.00158 0.00158 -2.81047 D4 0.35049 0.00001 0.00000 0.00197 0.00197 0.35246 D5 -0.70308 0.00008 0.00000 0.00267 0.00267 -0.70040 D6 2.45946 0.00009 0.00000 0.00306 0.00306 2.46252 D7 -3.09689 -0.00001 -0.00001 0.00021 0.00020 -3.09669 D8 0.03462 0.00000 0.00000 0.00019 0.00019 0.03481 D9 0.02427 0.00000 0.00000 -0.00013 -0.00014 0.02413 D10 -3.12741 0.00000 0.00000 -0.00015 -0.00015 -3.12756 D11 3.10444 0.00000 0.00000 -0.00015 -0.00015 3.10429 D12 -0.01561 -0.00010 0.00000 -0.00433 -0.00433 -0.01994 D13 -0.01669 0.00001 0.00000 0.00024 0.00024 -0.01646 D14 -3.13674 -0.00009 -0.00001 -0.00394 -0.00395 -3.14069 D15 -0.00259 -0.00001 0.00000 -0.00039 -0.00039 -0.00298 D16 3.12975 -0.00003 0.00000 -0.00103 -0.00103 3.12873 D17 -3.13405 -0.00001 0.00000 -0.00037 -0.00037 -3.13442 D18 -0.00170 -0.00003 0.00000 -0.00101 -0.00101 -0.00271 D19 -0.02706 0.00002 0.00001 0.00079 0.00080 -0.02626 D20 3.10293 0.00000 0.00000 -0.00008 -0.00008 3.10285 D21 3.12378 0.00003 0.00000 0.00144 0.00144 3.12522 D22 -0.02942 0.00001 0.00000 0.00056 0.00056 -0.02886 D23 0.03445 -0.00002 -0.00001 -0.00070 -0.00071 0.03374 D24 3.08616 0.00004 0.00000 0.00299 0.00299 3.08916 D25 -3.09577 0.00000 -0.00001 0.00017 0.00016 -3.09561 D26 -0.04406 0.00006 0.00000 0.00386 0.00386 -0.04019 D27 -0.01253 0.00001 0.00001 0.00019 0.00020 -0.01234 D28 3.10751 0.00011 0.00001 0.00438 0.00439 3.11191 D29 -3.06077 -0.00008 0.00000 -0.00372 -0.00372 -3.06450 D30 0.05928 0.00002 0.00000 0.00047 0.00047 0.05974 D31 2.26619 -0.00004 0.00010 -0.01447 -0.01437 2.25183 D32 -0.89531 -0.00020 0.00008 -0.02350 -0.02342 -0.91872 D33 -0.96727 0.00002 0.00012 -0.01067 -0.01056 -0.97783 D34 2.15442 -0.00013 0.00009 -0.01970 -0.01961 2.13481 D35 3.09867 0.00004 0.00001 -0.00084 -0.00083 3.09784 D36 -0.34148 -0.00001 0.00003 -0.00159 -0.00157 -0.34305 D37 -0.02255 0.00020 0.00003 0.00844 0.00847 -0.01407 D38 2.82049 0.00016 0.00005 0.00768 0.00773 2.82822 D39 -1.44034 0.00013 -0.00001 0.02488 0.02486 -1.41548 D40 0.67744 0.00029 -0.00001 0.02729 0.02728 0.70472 D41 2.72155 0.00014 -0.00001 0.02522 0.02521 2.74676 D42 1.97694 0.00016 -0.00002 0.02535 0.02532 2.00226 D43 -2.18847 0.00031 -0.00002 0.02776 0.02774 -2.16073 D44 -0.14435 0.00016 -0.00002 0.02569 0.02567 -0.11868 D45 -1.53018 0.00018 -0.00001 0.01993 0.01992 -1.51026 D46 0.59870 0.00016 -0.00001 0.01884 0.01883 0.61753 D47 2.62656 0.00002 -0.00002 0.01703 0.01701 2.64357 D48 1.31125 0.00027 0.00000 0.01968 0.01968 1.33093 D49 -2.84305 0.00025 0.00000 0.01859 0.01859 -2.82446 D50 -0.81519 0.00011 0.00000 0.01677 0.01677 -0.79842 D51 -1.03029 0.00009 0.00001 0.00027 0.00028 -1.03001 D52 1.06828 0.00000 0.00001 -0.00143 -0.00141 1.06687 D53 -3.12798 0.00002 0.00001 -0.00093 -0.00092 -3.12891 D54 -3.13562 -0.00013 0.00001 -0.00323 -0.00322 -3.13885 D55 -1.03705 -0.00022 0.00001 -0.00493 -0.00492 -1.04197 D56 1.04987 -0.00020 0.00001 -0.00444 -0.00443 1.04544 D57 1.05834 0.00019 0.00001 0.00108 0.00108 1.05942 D58 -3.12627 0.00010 0.00001 -0.00062 -0.00061 -3.12689 D59 -1.03935 0.00012 0.00001 -0.00013 -0.00012 -1.03948 D60 -3.09420 -0.00012 0.00000 0.00167 0.00167 -3.09253 D61 -0.99682 0.00006 0.00000 0.00487 0.00486 -0.99196 D62 1.09894 -0.00014 0.00000 0.00130 0.00130 1.10024 D63 1.05991 -0.00013 0.00000 0.00190 0.00190 1.06182 D64 -3.12589 0.00005 0.00000 0.00510 0.00510 -3.12079 D65 -1.03013 -0.00014 0.00000 0.00153 0.00154 -1.02859 D66 -0.99829 0.00012 0.00000 0.00550 0.00549 -0.99279 D67 1.09910 0.00030 0.00000 0.00869 0.00869 1.10779 D68 -3.08833 0.00010 0.00000 0.00513 0.00513 -3.08320 Item Value Threshold Converged? Maximum Force 0.001990 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.076578 0.001800 NO RMS Displacement 0.018795 0.001200 NO Predicted change in Energy=-8.195582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014918 -0.004560 0.020134 2 6 0 -0.027959 0.007213 1.523631 3 6 0 1.163250 0.039339 2.244088 4 6 0 1.158787 -0.003042 3.629495 5 6 0 -0.040743 -0.074958 4.321187 6 6 0 -1.238386 -0.072634 3.619500 7 6 0 -1.224223 -0.039003 2.229471 8 1 0 -2.162744 -0.065414 1.686963 9 6 0 -2.515737 -0.220853 4.395829 10 7 0 -3.516263 0.680225 4.183167 11 6 0 -4.760251 0.460608 4.920712 12 6 0 -5.633485 -0.586122 4.246701 13 1 0 -5.883114 -0.283371 3.229588 14 1 0 -5.104399 -1.536570 4.210970 15 1 0 -6.560419 -0.727494 4.801902 16 1 0 -4.516591 0.144211 5.933811 17 1 0 -5.281038 1.415827 4.978286 18 6 0 -3.327734 1.995992 3.584196 19 6 0 -2.946316 3.052138 4.613792 20 1 0 -2.861090 4.032069 4.144818 21 1 0 -3.689704 3.118041 5.407866 22 1 0 -1.986691 2.800842 5.065807 23 1 0 -2.559084 1.940999 2.821072 24 1 0 -4.258452 2.267422 3.082230 25 8 0 -2.642654 -1.153162 5.170841 26 1 0 -0.061129 -0.144567 5.400066 27 1 0 2.094155 0.010804 4.172212 28 1 0 2.103990 0.088749 1.709637 29 1 0 0.202587 -1.005877 -0.354832 30 1 0 -0.977228 0.300577 -0.386826 31 1 0 0.750966 0.664589 -0.370052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503599 0.000000 3 C 2.517137 1.392505 0.000000 4 C 3.795401 2.417258 1.386062 0.000000 5 C 4.301706 2.798791 2.403539 1.386536 0.000000 6 C 3.802229 2.421606 2.769865 2.398203 1.388062 7 C 2.518883 1.389745 2.388803 2.764072 2.403579 8 H 2.719408 2.142256 3.373959 3.848362 3.382619 9 C 5.044559 3.806649 4.269969 3.759898 2.480413 10 N 5.482626 4.437831 5.105743 4.757047 3.559296 11 C 6.837413 5.842971 6.513804 6.075954 4.787485 12 C 7.054812 6.260118 7.113176 6.845136 5.616547 13 H 6.694329 6.105536 7.122261 7.058815 5.947127 14 H 6.768528 5.947714 6.755408 6.474358 5.271533 15 H 8.138275 7.345739 8.172240 7.841269 6.569860 16 H 7.433624 6.294146 6.773895 6.127109 4.762542 17 H 7.371078 6.443111 7.134382 6.730808 5.487705 18 C 5.261130 4.369174 5.078712 4.911930 3.954276 19 C 6.248055 5.228524 5.619696 5.211030 4.278633 20 H 6.434912 5.576443 5.979129 5.719011 4.985292 21 H 7.230653 6.178423 6.560416 6.034205 4.969007 22 H 6.100572 4.918130 5.050754 4.451829 3.551253 23 H 4.254789 3.439400 4.219596 4.272634 3.557593 24 H 5.704902 5.043297 5.921291 5.899235 4.981046 25 O 5.895258 4.635218 4.947004 4.260220 2.941832 26 H 5.381952 3.879548 3.390151 2.154797 1.081315 27 H 4.657057 3.393872 2.141275 1.081502 2.141808 28 H 2.711623 2.141600 1.083084 2.141889 3.383322 29 H 1.091121 2.146655 2.961375 4.218395 4.773989 30 H 1.088469 2.153374 3.401706 4.559120 4.814915 31 H 1.089304 2.150558 2.719310 4.075343 4.814712 6 7 8 9 10 6 C 0.000000 7 C 1.390508 0.000000 8 H 2.142240 1.084359 0.000000 9 C 1.502092 2.528672 2.736187 0.000000 10 N 2.464395 3.096396 2.935818 1.363165 0.000000 11 C 3.792233 4.471676 4.181013 2.403692 1.462774 12 C 4.469222 4.879565 4.343896 3.142613 2.467853 13 H 4.665827 4.771291 4.033404 3.564162 2.727602 14 H 4.176003 4.607039 4.145870 2.909717 2.727109 15 H 5.490988 5.963758 5.429617 4.096466 3.410482 16 H 4.018667 4.959374 4.860068 2.549917 2.086318 17 H 4.517174 5.111778 4.769763 3.265711 2.070690 18 C 2.940381 3.225096 3.034154 2.496496 1.457928 19 C 3.697275 4.266819 4.347349 3.308380 2.477146 20 H 4.444966 4.787643 4.828883 4.274298 3.415492 21 H 4.403138 5.113484 5.129436 3.681119 2.733664 22 H 3.302821 4.085447 4.434298 3.139968 2.759649 23 H 2.537016 2.460133 2.338585 2.674947 2.088312 24 H 3.858150 3.905553 3.432329 3.309699 2.069324 25 O 2.355030 3.450356 3.681157 1.218996 2.258318 26 H 2.135772 3.378847 4.267339 2.653189 3.754874 27 H 3.379095 3.845563 4.929854 4.621123 5.650225 28 H 3.852933 3.370986 4.269578 5.352883 6.168909 29 H 4.329280 3.106325 3.263157 5.529406 6.104607 30 H 4.032138 2.649779 2.416609 5.051008 5.241723 31 H 4.518578 3.339750 3.640593 5.845423 6.240296 11 12 13 14 15 11 C 0.000000 12 C 1.520682 0.000000 13 H 2.161996 1.090179 0.000000 14 H 2.147299 1.088375 1.772008 0.000000 15 H 2.160164 1.089698 1.768660 1.767428 0.000000 16 H 1.088967 2.151089 3.059908 2.477645 2.493656 17 H 1.089485 2.160379 2.511517 3.055589 2.502349 18 C 2.489132 3.524587 3.442558 4.003545 4.398912 19 C 3.178142 4.537904 4.654721 5.086829 5.232852 20 H 4.118757 5.387416 5.347270 6.003878 6.063846 21 H 2.906086 4.341361 4.596253 5.009922 4.836975 22 H 3.631856 5.043964 5.297752 5.409620 5.782541 23 H 3.383073 4.227376 4.020433 4.528127 5.201464 24 H 2.626099 3.374822 3.027836 4.057097 4.150403 25 O 2.674142 3.181295 3.876284 2.669933 3.958054 26 H 4.762117 5.707571 6.214961 5.365276 6.552737 27 H 6.909809 7.751019 8.038153 7.363087 8.708803 28 H 7.587297 8.170720 8.138952 7.801230 9.235818 29 H 7.389973 7.443792 7.099707 7.020846 8.509269 30 H 6.519726 6.628464 6.122676 6.445802 7.691024 31 H 7.642466 7.977462 7.607039 7.753461 9.063297 16 17 18 19 20 16 H 0.000000 17 H 1.764771 0.000000 18 C 3.219187 2.468901 0.000000 19 C 3.558687 2.874247 1.523481 0.000000 20 H 4.588749 3.659992 2.162791 1.089709 0.000000 21 H 3.131138 2.369475 2.171587 1.089735 1.765599 22 H 3.769816 3.574724 2.154380 1.090113 1.768817 23 H 4.092607 3.512608 1.084531 2.144394 2.493208 24 H 3.564573 2.316447 1.091732 2.164062 2.489115 25 O 2.403526 3.687527 3.592206 4.252888 5.290280 26 H 4.496600 5.464447 4.306981 4.377379 5.182637 27 H 6.842733 7.550982 5.803759 5.903478 6.381675 28 H 7.853586 8.184366 6.054352 6.536159 6.792047 29 H 7.946092 8.023525 6.081967 7.146349 7.417134 30 H 7.245826 6.967854 4.916129 6.037762 6.165125 31 H 8.231442 8.096552 5.834767 6.648984 6.691108 21 22 23 24 25 21 H 0.000000 22 H 1.765751 0.000000 23 H 3.058633 2.470991 0.000000 24 H 2.540789 3.062680 1.750031 0.000000 25 O 4.404051 4.009422 3.886159 4.321284 0.000000 26 H 4.879675 3.534820 4.152177 5.367269 2.781021 27 H 6.680928 5.023557 5.215732 6.829056 4.978899 28 H 7.511351 5.945838 5.139102 6.863766 6.004407 29 H 8.084882 6.976200 5.137827 6.513735 6.216925 30 H 6.991000 6.082889 3.934953 5.164228 5.981192 31 H 7.689169 6.450341 4.771679 6.291390 6.747027 26 27 28 29 30 26 H 0.000000 27 H 2.485361 0.000000 28 H 4.285026 2.463828 0.000000 29 H 5.824969 5.010569 3.012569 0.000000 30 H 5.875841 5.504742 3.732818 1.760628 0.000000 31 H 5.882899 4.781606 2.547032 1.758239 1.766194 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.397572 -2.013784 -0.517541 2 6 0 -2.655610 -0.731990 -0.258107 3 6 0 -3.337498 0.415921 0.137367 4 6 0 -2.665739 1.613454 0.326638 5 6 0 -1.295506 1.683657 0.126602 6 6 0 -0.595450 0.540538 -0.233837 7 6 0 -1.278758 -0.654448 -0.430327 8 1 0 -0.729440 -1.537024 -0.738782 9 6 0 0.875748 0.666934 -0.509307 10 7 0 1.732471 -0.187141 0.119025 11 6 0 3.148673 -0.061538 -0.224927 12 6 0 3.474605 -0.778197 -1.525943 13 1 0 3.228485 -1.837846 -1.454800 14 1 0 2.901879 -0.337933 -2.340014 15 1 0 4.534841 -0.685213 -1.759813 16 1 0 3.396655 0.995308 -0.311124 17 1 0 3.725270 -0.480475 0.599091 18 6 0 1.410783 -0.937780 1.326755 19 6 0 1.685504 -0.140051 2.595278 20 1 0 1.482753 -0.743634 3.479612 21 1 0 2.723107 0.190114 2.638794 22 1 0 1.045951 0.742233 2.625141 23 1 0 0.367354 -1.232651 1.304104 24 1 0 2.003023 -1.854821 1.313908 25 8 0 1.267994 1.502765 -1.305222 26 1 0 -0.761380 2.617549 0.235225 27 1 0 -3.213484 2.497858 0.622362 28 1 0 -4.408930 0.369450 0.288841 29 1 0 -3.869378 -1.992828 -1.501159 30 1 0 -2.728398 -2.871764 -0.488515 31 1 0 -4.184646 -2.166749 0.219818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1258090 0.4048532 0.3968760 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.0719230485 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999267 0.038248 0.001162 0.000813 Ang= 4.39 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -597.458871697 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000096219 0.000071566 0.000012888 2 6 -0.000363993 0.000003589 -0.000109218 3 6 0.000228992 0.000016552 0.000100173 4 6 0.000161281 0.000003122 -0.000049110 5 6 -0.000103625 0.000027245 0.000129066 6 6 0.000243028 0.000510464 0.000153516 7 6 -0.000222740 -0.000034830 -0.000083494 8 1 -0.000179745 0.000102127 0.000047786 9 6 -0.000458566 -0.000525712 -0.000864224 10 7 -0.000222319 0.000205106 -0.000279479 11 6 0.000074813 -0.000319516 0.000019269 12 6 0.000004911 -0.000255432 -0.000037802 13 1 -0.000034551 0.000134068 -0.000109431 14 1 0.000055652 -0.000092838 0.000013055 15 1 -0.000065627 0.000055698 0.000102199 16 1 0.000010442 -0.000006044 0.000432276 17 1 -0.000041516 0.000156248 -0.000105409 18 6 0.000349721 0.000310735 0.000141776 19 6 -0.000031542 0.000048268 -0.000055650 20 1 0.000128348 0.000114787 -0.000046325 21 1 -0.000216303 -0.000072658 0.000168376 22 1 0.000155269 -0.000042998 0.000070703 23 1 0.000216607 -0.000142112 -0.000419319 24 1 0.000016497 -0.000224076 0.000158743 25 8 -0.000145993 0.000004379 0.000590436 26 1 0.000097668 -0.000001643 0.000144195 27 1 0.000133357 0.000004393 0.000022199 28 1 0.000113129 0.000024309 -0.000052585 29 1 0.000037742 -0.000171939 -0.000038785 30 1 -0.000132720 -0.000005131 -0.000034492 31 1 0.000095564 0.000102274 -0.000021333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864224 RMS 0.000202156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000877361 RMS 0.000183240 Search for a local minimum. Step number 5 out of a maximum of 163 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 1 3 2 4 5 DE= -9.68D-05 DEPred=-8.20D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-02 DXNew= 3.4052D-01 2.7096D-01 Trust test= 1.18D+00 RLast= 9.03D-02 DXMaxT set to 2.71D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00327 0.00363 0.00503 0.00615 0.00780 Eigenvalues --- 0.00844 0.01234 0.01481 0.01630 0.01732 Eigenvalues --- 0.02073 0.02083 0.02087 0.02112 0.02135 Eigenvalues --- 0.02146 0.02162 0.03089 0.04248 0.04309 Eigenvalues --- 0.05385 0.05463 0.05468 0.05612 0.05629 Eigenvalues --- 0.05696 0.07079 0.07211 0.09309 0.09554 Eigenvalues --- 0.12725 0.12869 0.15532 0.15992 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16024 0.16221 Eigenvalues --- 0.21815 0.21990 0.22042 0.23400 0.23500 Eigenvalues --- 0.24212 0.24547 0.24736 0.24945 0.25450 Eigenvalues --- 0.29231 0.29640 0.30964 0.31520 0.33514 Eigenvalues --- 0.33944 0.34069 0.34086 0.34098 0.34131 Eigenvalues --- 0.34153 0.34203 0.34232 0.34287 0.34326 Eigenvalues --- 0.34381 0.34416 0.35049 0.35058 0.35171 Eigenvalues --- 0.35321 0.35694 0.36219 0.41544 0.41918 Eigenvalues --- 0.45040 0.45495 0.46291 0.47177 0.47458 Eigenvalues --- 0.59498 0.89846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.21668134D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09819 -0.09819 Iteration 1 RMS(Cart)= 0.02427293 RMS(Int)= 0.00015105 Iteration 2 RMS(Cart)= 0.00028660 RMS(Int)= 0.00002109 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84139 0.00007 0.00039 0.00117 0.00157 2.84296 R2 2.06192 0.00018 0.00004 0.00037 0.00041 2.06233 R3 2.05691 0.00013 0.00001 0.00013 0.00014 2.05705 R4 2.05849 0.00014 0.00002 0.00019 0.00021 2.05870 R5 2.63145 0.00040 0.00029 0.00149 0.00178 2.63324 R6 2.62624 0.00011 0.00030 0.00076 0.00107 2.62730 R7 2.61928 0.00011 0.00017 0.00038 0.00055 2.61983 R8 2.04673 0.00012 0.00006 0.00038 0.00044 2.04717 R9 2.62017 0.00029 0.00029 0.00132 0.00161 2.62179 R10 2.04374 0.00013 0.00007 0.00039 0.00046 2.04420 R11 2.62306 0.00030 0.00025 0.00099 0.00124 2.62430 R12 2.04339 0.00014 0.00006 0.00044 0.00050 2.04389 R13 2.62768 0.00005 0.00030 0.00068 0.00098 2.62866 R14 2.83854 0.00011 0.00054 0.00206 0.00260 2.84114 R15 2.04914 0.00013 0.00006 0.00039 0.00045 2.04959 R16 2.57601 -0.00036 0.00022 -0.00048 -0.00026 2.57574 R17 2.30357 0.00039 0.00005 0.00009 0.00014 2.30371 R18 2.76424 0.00020 0.00038 0.00140 0.00179 2.76603 R19 2.75508 0.00008 0.00037 0.00119 0.00157 2.75665 R20 2.87367 0.00015 0.00035 0.00124 0.00158 2.87525 R21 2.05785 0.00040 0.00008 0.00134 0.00141 2.05926 R22 2.05883 0.00015 0.00001 0.00029 0.00030 2.05912 R23 2.06014 0.00015 0.00004 0.00032 0.00035 2.06049 R24 2.05673 0.00010 0.00001 0.00013 0.00014 2.05687 R25 2.05923 0.00010 0.00004 0.00013 0.00017 2.05940 R26 2.87896 0.00013 0.00039 0.00130 0.00170 2.88066 R27 2.04947 0.00046 0.00002 0.00097 0.00099 2.05046 R28 2.06307 -0.00014 0.00006 -0.00050 -0.00044 2.06263 R29 2.05925 0.00013 0.00004 0.00025 0.00029 2.05954 R30 2.05930 0.00026 0.00003 0.00066 0.00069 2.05999 R31 2.06001 0.00018 0.00006 0.00049 0.00055 2.06056 A1 1.93108 -0.00004 -0.00014 -0.00092 -0.00105 1.93003 A2 1.94335 -0.00001 0.00017 0.00036 0.00053 1.94388 A3 1.93849 -0.00003 -0.00006 -0.00042 -0.00049 1.93800 A4 1.88075 0.00001 0.00003 0.00016 0.00019 1.88094 A5 1.87599 0.00003 -0.00003 0.00026 0.00023 1.87622 A6 1.89175 0.00004 0.00003 0.00061 0.00063 1.89238 A7 2.10611 -0.00017 -0.00012 -0.00112 -0.00125 2.10486 A8 2.11188 0.00015 0.00021 0.00136 0.00157 2.11345 A9 2.06501 0.00001 -0.00009 -0.00023 -0.00032 2.06469 A10 2.11026 0.00003 0.00010 0.00050 0.00060 2.11086 A11 2.08147 0.00000 -0.00007 -0.00027 -0.00034 2.08113 A12 2.09141 -0.00003 -0.00003 -0.00023 -0.00026 2.09115 A13 2.09786 -0.00004 -0.00003 -0.00024 -0.00027 2.09759 A14 2.09255 -0.00003 -0.00002 -0.00027 -0.00029 2.09227 A15 2.09273 0.00006 0.00005 0.00051 0.00056 2.09328 A16 2.08768 -0.00010 0.00001 -0.00040 -0.00040 2.08729 A17 2.11459 -0.00005 -0.00005 -0.00049 -0.00055 2.11404 A18 2.08084 0.00015 0.00005 0.00090 0.00095 2.08179 A19 2.09047 0.00016 -0.00001 0.00070 0.00069 2.09116 A20 2.06269 0.00041 0.00010 0.00190 0.00199 2.06467 A21 2.12669 -0.00057 -0.00005 -0.00236 -0.00241 2.12427 A22 2.11448 -0.00008 0.00003 -0.00034 -0.00031 2.11417 A23 2.08486 0.00017 0.00004 0.00115 0.00119 2.08605 A24 2.08372 -0.00009 -0.00006 -0.00076 -0.00083 2.08289 A25 2.06952 -0.00088 -0.00011 -0.00279 -0.00305 2.06647 A26 2.08587 0.00076 -0.00005 0.00294 0.00274 2.08861 A27 2.12742 0.00013 0.00014 0.00069 0.00069 2.12811 A28 2.03341 0.00000 0.00016 -0.00075 -0.00060 2.03281 A29 2.17213 -0.00069 -0.00001 -0.00286 -0.00288 2.16926 A30 2.04049 0.00067 -0.00016 0.00124 0.00106 2.04156 A31 1.94788 0.00006 0.00031 0.00103 0.00134 1.94922 A32 1.89908 0.00005 0.00013 0.00163 0.00177 1.90084 A33 1.87709 -0.00011 0.00000 -0.00139 -0.00140 1.87569 A34 1.91861 -0.00002 -0.00004 0.00033 0.00029 1.91890 A35 1.93096 0.00001 -0.00018 -0.00077 -0.00095 1.93001 A36 1.88866 0.00000 -0.00023 -0.00088 -0.00111 1.88754 A37 1.93249 -0.00010 -0.00011 -0.00134 -0.00145 1.93104 A38 1.91399 0.00004 -0.00015 -0.00023 -0.00038 1.91361 A39 1.93044 -0.00012 0.00038 0.00045 0.00083 1.93127 A40 1.89990 0.00006 0.00000 0.00082 0.00082 1.90072 A41 1.89294 0.00007 -0.00005 0.00001 -0.00003 1.89291 A42 1.89331 0.00005 -0.00008 0.00034 0.00026 1.89357 A43 1.96099 -0.00009 0.00008 -0.00079 -0.00071 1.96029 A44 1.91237 -0.00003 0.00001 0.00048 0.00049 1.91286 A45 1.87868 -0.00013 0.00021 -0.00167 -0.00146 1.87722 A46 1.91054 0.00014 -0.00014 0.00131 0.00117 1.91172 A47 1.93030 0.00013 0.00007 0.00111 0.00118 1.93148 A48 1.86846 -0.00002 -0.00026 -0.00047 -0.00072 1.86774 A49 1.93065 0.00008 0.00049 0.00247 0.00296 1.93361 A50 1.94292 -0.00013 -0.00005 -0.00116 -0.00121 1.94171 A51 1.91857 -0.00001 -0.00030 -0.00151 -0.00181 1.91677 A52 1.88869 0.00007 0.00002 0.00104 0.00106 1.88975 A53 1.89326 -0.00005 -0.00007 -0.00061 -0.00067 1.89259 A54 1.88842 0.00004 -0.00009 -0.00025 -0.00035 1.88807 D1 1.38158 -0.00001 0.00010 -0.00276 -0.00266 1.37892 D2 -1.73867 -0.00002 0.00014 -0.00284 -0.00271 -1.74138 D3 -2.81047 -0.00003 0.00016 -0.00294 -0.00278 -2.81325 D4 0.35246 -0.00004 0.00019 -0.00302 -0.00283 0.34963 D5 -0.70040 -0.00001 0.00026 -0.00221 -0.00195 -0.70236 D6 2.46252 -0.00001 0.00030 -0.00230 -0.00200 2.46053 D7 -3.09669 0.00000 0.00002 0.00052 0.00054 -3.09615 D8 0.03481 0.00000 0.00002 0.00043 0.00045 0.03526 D9 0.02413 0.00001 -0.00001 0.00062 0.00061 0.02474 D10 -3.12756 0.00001 -0.00002 0.00053 0.00052 -3.12704 D11 3.10429 -0.00001 -0.00001 -0.00023 -0.00024 3.10405 D12 -0.01994 -0.00006 -0.00043 -0.00385 -0.00428 -0.02422 D13 -0.01646 -0.00001 0.00002 -0.00029 -0.00027 -0.01673 D14 -3.14069 -0.00007 -0.00039 -0.00392 -0.00431 3.13819 D15 -0.00298 0.00000 -0.00004 -0.00058 -0.00062 -0.00360 D16 3.12873 0.00000 -0.00010 -0.00042 -0.00052 3.12820 D17 -3.13442 -0.00001 -0.00004 -0.00049 -0.00053 -3.13495 D18 -0.00271 0.00000 -0.00010 -0.00033 -0.00043 -0.00314 D19 -0.02626 0.00001 0.00008 0.00022 0.00030 -0.02596 D20 3.10285 0.00001 -0.00001 0.00056 0.00055 3.10340 D21 3.12522 0.00000 0.00014 0.00007 0.00021 3.12543 D22 -0.02886 0.00000 0.00006 0.00040 0.00046 -0.02840 D23 0.03374 -0.00001 -0.00007 0.00011 0.00004 0.03378 D24 3.08916 0.00002 0.00029 0.00309 0.00339 3.09255 D25 -3.09561 -0.00001 0.00002 -0.00021 -0.00020 -3.09581 D26 -0.04019 0.00002 0.00038 0.00277 0.00316 -0.03704 D27 -0.01234 0.00001 0.00002 -0.00006 -0.00004 -0.01238 D28 3.11191 0.00007 0.00043 0.00358 0.00401 3.11591 D29 -3.06450 -0.00007 -0.00037 -0.00338 -0.00374 -3.06824 D30 0.05974 -0.00001 0.00005 0.00026 0.00031 0.06005 D31 2.25183 -0.00018 -0.00141 -0.02290 -0.02432 2.22750 D32 -0.91872 0.00022 -0.00230 0.00934 0.00705 -0.91167 D33 -0.97783 -0.00011 -0.00104 -0.01969 -0.02074 -0.99856 D34 2.13481 0.00028 -0.00193 0.01256 0.01064 2.14545 D35 3.09784 0.00026 -0.00008 0.02322 0.02312 3.12096 D36 -0.34305 0.00030 -0.00015 0.01417 0.01401 -0.32904 D37 -0.01407 -0.00015 0.00083 -0.00988 -0.00904 -0.02311 D38 2.82822 -0.00011 0.00076 -0.01892 -0.01815 2.81008 D39 -1.41548 -0.00005 0.00244 0.01301 0.01545 -1.40003 D40 0.70472 0.00000 0.00268 0.01519 0.01787 0.72259 D41 2.74676 -0.00004 0.00248 0.01425 0.01673 2.76349 D42 2.00226 0.00014 0.00249 0.02206 0.02455 2.02681 D43 -2.16073 0.00019 0.00272 0.02423 0.02696 -2.13376 D44 -0.11868 0.00016 0.00252 0.02330 0.02582 -0.09286 D45 -1.51026 0.00005 0.00196 0.01609 0.01804 -1.49222 D46 0.61753 0.00015 0.00185 0.01756 0.01941 0.63694 D47 2.64357 0.00003 0.00167 0.01634 0.01801 2.66158 D48 1.33093 -0.00001 0.00193 0.00670 0.00863 1.33956 D49 -2.82446 0.00009 0.00183 0.00817 0.01000 -2.81446 D50 -0.79842 -0.00003 0.00165 0.00695 0.00860 -0.78982 D51 -1.03001 0.00002 0.00003 -0.00131 -0.00128 -1.03129 D52 1.06687 0.00006 -0.00014 -0.00130 -0.00143 1.06544 D53 -3.12891 0.00008 -0.00009 -0.00074 -0.00083 -3.12974 D54 -3.13885 -0.00007 -0.00032 -0.00428 -0.00459 3.13975 D55 -1.04197 -0.00003 -0.00048 -0.00426 -0.00474 -1.04671 D56 1.04544 -0.00002 -0.00043 -0.00371 -0.00414 1.04130 D57 1.05942 -0.00006 0.00011 -0.00291 -0.00280 1.05662 D58 -3.12689 -0.00002 -0.00006 -0.00289 -0.00295 -3.12984 D59 -1.03948 -0.00001 -0.00001 -0.00234 -0.00235 -1.04183 D60 -3.09253 0.00000 0.00016 -0.00477 -0.00461 -3.09714 D61 -0.99196 0.00005 0.00048 -0.00256 -0.00209 -0.99404 D62 1.10024 0.00002 0.00013 -0.00461 -0.00448 1.09576 D63 1.06182 0.00000 0.00019 -0.00577 -0.00558 1.05623 D64 -3.12079 0.00006 0.00050 -0.00357 -0.00307 -3.12386 D65 -1.02859 0.00002 0.00015 -0.00562 -0.00546 -1.03406 D66 -0.99279 -0.00013 0.00054 -0.00666 -0.00612 -0.99891 D67 1.10779 -0.00008 0.00085 -0.00445 -0.00360 1.10418 D68 -3.08320 -0.00011 0.00050 -0.00651 -0.00600 -3.08920 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.096372 0.001800 NO RMS Displacement 0.024351 0.001200 NO Predicted change in Energy=-3.106142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002607 -0.000456 0.017404 2 6 0 -0.027656 0.013188 1.521562 3 6 0 1.159086 0.060333 2.250339 4 6 0 1.146783 0.019217 3.636027 5 6 0 -0.056906 -0.065790 4.320685 6 6 0 -1.250342 -0.078129 3.610682 7 6 0 -1.228220 -0.046038 2.220203 8 1 0 -2.163953 -0.080214 1.672860 9 6 0 -2.534081 -0.235713 4.377229 10 7 0 -3.528237 0.673607 4.170758 11 6 0 -4.769033 0.464859 4.918638 12 6 0 -5.648139 -0.591364 4.265502 13 1 0 -5.904276 -0.301461 3.246067 14 1 0 -5.119342 -1.542367 4.239357 15 1 0 -6.571594 -0.724688 4.828610 16 1 0 -4.521603 0.164907 5.936620 17 1 0 -5.288789 1.421497 4.963533 18 6 0 -3.326774 1.991099 3.577805 19 6 0 -2.910055 3.032742 4.609821 20 1 0 -2.810092 4.015332 4.149039 21 1 0 -3.641162 3.105615 5.415112 22 1 0 -1.949557 2.757194 5.046277 23 1 0 -2.572540 1.928808 2.800247 24 1 0 -4.261253 2.280727 3.093826 25 8 0 -2.659096 -1.160874 5.161184 26 1 0 -0.082697 -0.134102 5.399796 27 1 0 2.079018 0.044376 4.184187 28 1 0 2.102712 0.120486 1.721632 29 1 0 0.232368 -0.999626 -0.353356 30 1 0 -0.965876 0.290054 -0.398104 31 1 0 0.757297 0.678801 -0.367280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504428 0.000000 3 C 2.517782 1.393448 0.000000 4 C 3.796830 2.418741 1.386352 0.000000 5 C 4.304119 2.800390 2.404345 1.387390 0.000000 6 C 3.804540 2.422338 2.770387 2.399234 1.388720 7 C 2.521216 1.390309 2.389865 2.765765 2.405076 8 H 2.723659 2.143683 3.375771 3.850309 3.383908 9 C 5.046958 3.807749 4.272094 3.763393 2.483640 10 N 5.489516 4.439421 5.102462 4.750787 3.552369 11 C 6.852550 5.850195 6.513529 6.069643 4.779464 12 C 7.089961 6.283670 7.129089 6.851278 5.616152 13 H 6.733837 6.132501 7.142370 7.069111 5.949964 14 H 6.810533 5.977577 6.778164 6.485898 5.274007 15 H 8.174583 7.369135 8.187011 7.845317 6.567594 16 H 7.448879 6.301691 6.772727 6.119196 4.753734 17 H 7.377660 6.442827 7.126660 6.719022 5.477032 18 C 5.262398 4.361702 5.060925 4.889215 3.933789 19 C 6.224455 5.192617 5.564196 5.146605 4.221962 20 H 6.409286 5.537396 5.916203 5.647033 4.925957 21 H 7.212629 6.146565 6.506298 5.967865 4.909426 22 H 6.056799 4.862807 4.975339 4.367225 3.475320 23 H 4.250981 3.432357 4.209351 4.263617 3.552262 24 H 5.727498 5.053424 5.917913 5.886872 4.968688 25 O 5.904403 4.642170 4.954077 4.266548 2.945682 26 H 5.384647 3.881421 3.391005 2.155461 1.081579 27 H 4.658031 3.395383 2.141564 1.081746 2.143115 28 H 2.711344 2.142431 1.083318 2.142186 3.384335 29 H 1.091337 2.146793 2.959991 4.217744 4.775184 30 H 1.088545 2.154536 3.403305 4.561895 4.818694 31 H 1.089415 2.151027 2.719535 4.075931 4.816052 6 7 8 9 10 6 C 0.000000 7 C 1.391025 0.000000 8 H 2.142392 1.084596 0.000000 9 C 1.503467 2.528638 2.734006 0.000000 10 N 2.463250 3.100425 2.944319 1.363026 0.000000 11 C 3.792990 4.481063 4.197454 2.403942 1.463719 12 C 4.475804 4.900644 4.372942 3.136292 2.470447 13 H 4.673534 4.794073 4.063735 3.555568 2.729720 14 H 4.184303 4.632150 4.178411 2.899988 2.728893 15 H 5.497010 5.984647 5.459066 4.091987 3.413212 16 H 4.021219 4.970173 4.878344 2.557819 2.088975 17 H 4.515323 5.115441 4.779986 3.267800 2.070598 18 C 2.931613 3.224428 3.044881 2.495222 1.458756 19 C 3.664757 4.244730 4.344295 3.298220 2.477992 20 H 4.413510 4.766283 4.829333 4.266103 3.418089 21 H 4.371294 5.095355 5.131871 3.669782 2.734197 22 H 3.254058 4.045384 4.413252 3.121984 2.756828 23 H 2.536298 2.458387 2.339682 2.678339 2.089782 24 H 3.859654 3.921268 3.462925 3.311000 2.068800 25 O 2.358174 3.455377 3.685294 1.219072 2.258687 26 H 2.137161 3.380797 4.269026 2.658054 3.746288 27 H 3.380614 3.847497 4.932047 4.625624 5.642466 28 H 3.853689 3.372152 4.271661 5.355270 6.165367 29 H 4.331417 3.108995 3.270049 5.533103 6.116328 30 H 4.035696 2.652793 2.421028 5.053662 5.252362 31 H 4.519706 3.341069 3.643073 5.846356 6.241765 11 12 13 14 15 11 C 0.000000 12 C 1.521519 0.000000 13 H 2.161832 1.090366 0.000000 14 H 2.147812 1.088447 1.772736 0.000000 15 H 2.161563 1.089787 1.768864 1.767725 0.000000 16 H 1.089715 2.152594 3.060777 2.480479 2.494299 17 H 1.089641 2.160552 2.509402 3.055754 2.503977 18 C 2.491456 3.539884 3.465457 4.017006 4.412354 19 C 3.185152 4.555195 4.684239 5.094096 5.251002 20 H 4.127420 5.411998 5.387396 6.019038 6.089212 21 H 2.914133 4.360873 4.629752 5.017086 4.858255 22 H 3.636006 5.049947 5.313749 5.402304 5.790865 23 H 3.384569 4.237634 4.034019 4.539415 5.210348 24 H 2.623958 3.397821 3.064375 4.082231 4.168894 25 O 2.674635 3.171903 3.864901 2.654828 3.950760 26 H 4.748895 5.698232 6.209455 5.357016 6.540705 27 H 6.900147 7.753692 8.045661 7.371376 8.708607 28 H 7.586852 8.188632 8.161727 7.827010 9.252633 29 H 7.413005 7.488717 7.148543 7.073074 8.557000 30 H 6.539289 6.667061 6.165846 6.489614 7.731256 31 H 7.650296 8.006598 7.641580 7.790352 9.092838 16 17 18 19 20 16 H 0.000000 17 H 1.764792 0.000000 18 C 3.213503 2.468642 0.000000 19 C 3.547107 2.894754 1.524379 0.000000 20 H 4.577171 3.679038 2.165823 1.089860 0.000000 21 H 3.113665 2.398928 2.171792 1.090101 1.766692 22 H 3.758735 3.597417 2.154075 1.090402 1.768747 23 H 4.092313 3.509299 1.085055 2.146426 2.495847 24 H 3.553302 2.299981 1.091499 2.165526 2.495636 25 O 2.414110 3.690934 3.589961 4.237145 5.276395 26 H 4.481235 5.451019 4.284877 4.318208 5.120633 27 H 6.830355 7.535810 5.777545 5.831154 6.298661 28 H 7.851729 8.175380 6.035221 6.476936 6.722929 29 H 7.969954 8.038303 6.088181 7.125162 7.394452 30 H 7.265506 6.979605 4.926991 6.031706 6.160791 31 H 8.238327 8.094710 5.827990 6.615289 6.652508 21 22 23 24 25 21 H 0.000000 22 H 1.766058 0.000000 23 H 3.060121 2.473658 0.000000 24 H 2.540339 3.063172 1.749796 0.000000 25 O 4.385414 3.983455 3.889428 4.322672 0.000000 26 H 4.812345 3.459731 4.148804 5.348759 2.783707 27 H 6.603546 4.932748 5.206090 6.810961 4.985667 28 H 7.452843 5.867400 5.127516 6.859272 6.012255 29 H 8.070467 6.930406 5.136968 6.544952 6.228700 30 H 6.991281 6.057697 3.936538 5.197678 5.989813 31 H 7.659760 6.399483 4.762727 6.303275 6.754262 26 27 28 29 30 26 H 0.000000 27 H 2.486479 0.000000 28 H 4.285991 2.463844 0.000000 29 H 5.826419 5.008927 3.009719 0.000000 30 H 5.880098 5.507188 3.733398 1.760984 0.000000 31 H 5.884350 4.781767 2.546647 1.758653 1.766748 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.412187 -2.031712 -0.396088 2 6 0 -2.658180 -0.741988 -0.218919 3 6 0 -3.330777 0.433652 0.108467 4 6 0 -2.650562 1.636413 0.220919 5 6 0 -1.279926 1.684843 0.011490 6 6 0 -0.589120 0.516136 -0.280837 7 6 0 -1.281042 -0.684594 -0.401010 8 1 0 -0.737164 -1.588454 -0.653166 9 6 0 0.884050 0.611273 -0.565677 10 7 0 1.732981 -0.193081 0.134444 11 6 0 3.154958 -0.084986 -0.195358 12 6 0 3.502204 -0.871366 -1.450766 13 1 0 3.256597 -1.926102 -1.323844 14 1 0 2.940674 -0.477788 -2.296045 15 1 0 4.565732 -0.789222 -1.673913 16 1 0 3.406480 0.966235 -0.333751 17 1 0 3.718273 -0.459112 0.659056 18 6 0 1.393548 -0.848967 1.392446 19 6 0 1.630830 0.053226 2.598049 20 1 0 1.412360 -0.475427 3.525730 21 1 0 2.664286 0.397940 2.636283 22 1 0 0.982449 0.927898 2.538651 23 1 0 0.354469 -1.160770 1.371566 24 1 0 1.997549 -1.755241 1.464705 25 8 0 1.286732 1.398122 -1.405231 26 1 0 -0.739529 2.620447 0.060788 27 1 0 -3.191851 2.540966 0.463746 28 1 0 -4.401989 0.403804 0.267191 29 1 0 -3.890403 -2.064992 -1.376506 30 1 0 -2.749813 -2.892192 -0.320164 31 1 0 -4.195608 -2.132977 0.354126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1302875 0.4045240 0.3974172 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.1828549168 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999407 0.034279 0.002941 0.001271 Ang= 3.95 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -597.458818166 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000127598 -0.000068068 0.000660937 2 6 -0.000145065 0.000055838 0.000084934 3 6 -0.000233364 -0.000074072 -0.000020289 4 6 -0.000339562 -0.000004551 -0.000174023 5 6 -0.000123562 -0.000034305 -0.000286291 6 6 -0.000316945 -0.000490109 -0.000505182 7 6 0.000355323 0.000171298 -0.000074060 8 1 0.000052045 -0.000086117 0.000054548 9 6 0.001764744 0.001733200 0.002168993 10 7 -0.001050481 -0.000117268 -0.000937684 11 6 0.000012347 -0.000307227 0.000026386 12 6 0.000397564 0.000027154 -0.000054874 13 1 -0.000013514 0.000037240 0.000025699 14 1 -0.000067620 -0.000042726 -0.000099993 15 1 0.000060335 0.000138085 0.000139776 16 1 0.000102908 -0.000064240 0.000018751 17 1 0.000040107 0.000113076 -0.000019644 18 6 0.000397126 0.000410343 0.000189245 19 6 -0.000056086 -0.000512364 -0.000086168 20 1 -0.000109515 -0.000108303 -0.000102016 21 1 -0.000099267 -0.000032707 -0.000028083 22 1 0.000091670 0.000123390 0.000051462 23 1 0.000024112 -0.000119021 -0.000106052 24 1 -0.000002759 -0.000201885 0.000094310 25 8 -0.000485846 -0.000650702 -0.000825119 26 1 -0.000068841 -0.000006775 -0.000025109 27 1 -0.000100794 0.000079782 -0.000016248 28 1 -0.000035786 -0.000003363 0.000026859 29 1 -0.000036104 0.000010038 -0.000111042 30 1 -0.000125732 -0.000023958 0.000060116 31 1 -0.000015037 0.000048316 -0.000130140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002168993 RMS 0.000426679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695123 RMS 0.000207347 Search for a local minimum. Step number 6 out of a maximum of 163 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 1 3 2 4 5 6 DE= 5.35D-05 DEPred=-3.11D-05 R=-1.72D+00 Trust test=-1.72D+00 RLast= 8.35D-02 DXMaxT set to 1.35D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00326 0.00343 0.00445 0.00622 0.00776 Eigenvalues --- 0.00834 0.01254 0.01480 0.01703 0.02066 Eigenvalues --- 0.02079 0.02084 0.02112 0.02135 0.02145 Eigenvalues --- 0.02162 0.02850 0.04006 0.04221 0.04337 Eigenvalues --- 0.05386 0.05438 0.05510 0.05621 0.05670 Eigenvalues --- 0.05698 0.07077 0.07249 0.09324 0.09543 Eigenvalues --- 0.12748 0.12848 0.15533 0.15989 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16055 0.16494 Eigenvalues --- 0.21689 0.21953 0.22031 0.23346 0.23482 Eigenvalues --- 0.24088 0.24613 0.24831 0.24959 0.25618 Eigenvalues --- 0.29250 0.29522 0.31032 0.31606 0.33506 Eigenvalues --- 0.33937 0.34081 0.34090 0.34103 0.34144 Eigenvalues --- 0.34150 0.34201 0.34213 0.34280 0.34319 Eigenvalues --- 0.34347 0.34416 0.35041 0.35060 0.35170 Eigenvalues --- 0.35311 0.35673 0.36028 0.41532 0.41928 Eigenvalues --- 0.44378 0.45475 0.46189 0.46596 0.46957 Eigenvalues --- 0.52816 0.90015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.87406025D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39853 0.66096 -0.05948 Iteration 1 RMS(Cart)= 0.01040485 RMS(Int)= 0.00002650 Iteration 2 RMS(Cart)= 0.00006840 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84296 -0.00050 -0.00070 -0.00019 -0.00089 2.84207 R2 2.06233 0.00002 -0.00022 0.00024 0.00002 2.06235 R3 2.05705 0.00007 -0.00008 0.00015 0.00007 2.05712 R4 2.05870 0.00007 -0.00012 0.00018 0.00007 2.05876 R5 2.63324 -0.00038 -0.00090 0.00044 -0.00046 2.63278 R6 2.62730 -0.00061 -0.00046 -0.00032 -0.00078 2.62653 R7 2.61983 -0.00023 -0.00023 -0.00011 -0.00034 2.61949 R8 2.04717 -0.00005 -0.00023 0.00014 -0.00008 2.04709 R9 2.62179 -0.00036 -0.00079 0.00035 -0.00044 2.62134 R10 2.04420 -0.00009 -0.00023 0.00009 -0.00014 2.04406 R11 2.62430 -0.00063 -0.00060 -0.00011 -0.00070 2.62360 R12 2.04389 -0.00002 -0.00026 0.00022 -0.00004 2.04385 R13 2.62866 -0.00038 -0.00041 -0.00014 -0.00055 2.62811 R14 2.84114 -0.00070 -0.00124 0.00016 -0.00108 2.84006 R15 2.04959 -0.00007 -0.00023 0.00012 -0.00011 2.04948 R16 2.57574 -0.00004 0.00029 -0.00059 -0.00030 2.57545 R17 2.30371 0.00001 -0.00005 -0.00002 -0.00008 2.30364 R18 2.76603 -0.00043 -0.00084 0.00011 -0.00073 2.76530 R19 2.75665 -0.00036 -0.00072 0.00014 -0.00057 2.75608 R20 2.87525 -0.00032 -0.00074 0.00009 -0.00065 2.87461 R21 2.05926 0.00005 -0.00080 0.00094 0.00014 2.05940 R22 2.05912 0.00009 -0.00017 0.00029 0.00011 2.05924 R23 2.06049 0.00001 -0.00019 0.00018 -0.00001 2.06049 R24 2.05687 0.00000 -0.00008 0.00006 -0.00001 2.05685 R25 2.05940 0.00000 -0.00008 0.00005 -0.00003 2.05936 R26 2.88066 -0.00051 -0.00078 -0.00016 -0.00094 2.87972 R27 2.05046 0.00010 -0.00059 0.00071 0.00012 2.05058 R28 2.06263 -0.00009 0.00030 -0.00054 -0.00024 2.06239 R29 2.05954 -0.00006 -0.00015 0.00005 -0.00010 2.05944 R30 2.05999 0.00004 -0.00040 0.00049 0.00009 2.06008 R31 2.06056 0.00007 -0.00029 0.00037 0.00007 2.06063 A1 1.93003 0.00016 0.00055 -0.00014 0.00041 1.93044 A2 1.94388 -0.00022 -0.00021 -0.00054 -0.00076 1.94312 A3 1.93800 0.00017 0.00026 0.00022 0.00048 1.93848 A4 1.88094 -0.00003 -0.00010 -0.00014 -0.00024 1.88070 A5 1.87622 -0.00008 -0.00016 0.00025 0.00009 1.87632 A6 1.89238 0.00000 -0.00036 0.00037 0.00001 1.89239 A7 2.10486 0.00021 0.00068 -0.00038 0.00030 2.10515 A8 2.11345 -0.00024 -0.00082 0.00042 -0.00040 2.11305 A9 2.06469 0.00003 0.00014 -0.00003 0.00010 2.06479 A10 2.11086 -0.00010 -0.00030 0.00011 -0.00019 2.11067 A11 2.08113 0.00007 0.00016 -0.00001 0.00015 2.08128 A12 2.09115 0.00003 0.00014 -0.00010 0.00004 2.09119 A13 2.09759 0.00005 0.00014 -0.00002 0.00013 2.09772 A14 2.09227 0.00002 0.00016 -0.00013 0.00004 2.09230 A15 2.09328 -0.00007 -0.00031 0.00015 -0.00016 2.09312 A16 2.08729 -0.00011 0.00024 -0.00046 -0.00022 2.08707 A17 2.11404 0.00013 0.00030 -0.00001 0.00029 2.11433 A18 2.08179 -0.00003 -0.00054 0.00048 -0.00006 2.08173 A19 2.09116 0.00012 -0.00042 0.00063 0.00021 2.09137 A20 2.06467 -0.00004 -0.00114 0.00117 0.00003 2.06470 A21 2.12427 -0.00007 0.00142 -0.00166 -0.00024 2.12404 A22 2.11417 0.00001 0.00020 -0.00026 -0.00005 2.11411 A23 2.08605 0.00002 -0.00069 0.00081 0.00012 2.08617 A24 2.08289 -0.00003 0.00046 -0.00054 -0.00008 2.08281 A25 2.06647 -0.00031 0.00177 -0.00219 -0.00042 2.06605 A26 2.08861 0.00024 -0.00168 0.00224 0.00056 2.08916 A27 2.12811 0.00008 -0.00033 -0.00003 -0.00036 2.12775 A28 2.03281 -0.00023 0.00046 -0.00146 -0.00099 2.03182 A29 2.16926 -0.00013 0.00172 -0.00212 -0.00039 2.16887 A30 2.04156 0.00036 -0.00074 0.00129 0.00056 2.04212 A31 1.94922 -0.00008 -0.00062 0.00021 -0.00041 1.94881 A32 1.90084 -0.00005 -0.00098 0.00086 -0.00012 1.90072 A33 1.87569 0.00000 0.00084 -0.00124 -0.00040 1.87529 A34 1.91890 0.00011 -0.00020 0.00067 0.00047 1.91937 A35 1.93001 0.00000 0.00046 -0.00039 0.00007 1.93008 A36 1.88754 0.00002 0.00053 -0.00014 0.00039 1.88794 A37 1.93104 -0.00004 0.00081 -0.00103 -0.00022 1.93081 A38 1.91361 0.00026 0.00014 0.00070 0.00083 1.91445 A39 1.93127 -0.00032 -0.00027 -0.00093 -0.00120 1.93007 A40 1.90072 -0.00006 -0.00049 0.00065 0.00015 1.90087 A41 1.89291 0.00011 -0.00001 0.00008 0.00007 1.89298 A42 1.89357 0.00006 -0.00020 0.00058 0.00038 1.89395 A43 1.96029 -0.00011 0.00048 -0.00097 -0.00050 1.95979 A44 1.91286 0.00000 -0.00029 0.00079 0.00050 1.91337 A45 1.87722 -0.00013 0.00100 -0.00249 -0.00148 1.87574 A46 1.91172 0.00017 -0.00079 0.00195 0.00117 1.91288 A47 1.93148 0.00007 -0.00067 0.00062 -0.00004 1.93144 A48 1.86774 -0.00001 0.00028 0.00008 0.00036 1.86810 A49 1.93361 -0.00026 -0.00148 0.00055 -0.00094 1.93268 A50 1.94171 -0.00012 0.00070 -0.00113 -0.00043 1.94127 A51 1.91677 0.00027 0.00090 0.00001 0.00091 1.91768 A52 1.88975 0.00011 -0.00063 0.00069 0.00006 1.88981 A53 1.89259 0.00001 0.00036 -0.00029 0.00007 1.89266 A54 1.88807 0.00000 0.00015 0.00020 0.00035 1.88842 D1 1.37892 0.00005 0.00166 -0.00303 -0.00137 1.37755 D2 -1.74138 0.00004 0.00171 -0.00310 -0.00139 -1.74277 D3 -2.81325 -0.00004 0.00177 -0.00366 -0.00189 -2.81514 D4 0.34963 -0.00004 0.00182 -0.00373 -0.00191 0.34772 D5 -0.70236 -0.00007 0.00133 -0.00340 -0.00207 -0.70442 D6 2.46053 -0.00007 0.00138 -0.00347 -0.00209 2.45844 D7 -3.09615 0.00000 -0.00031 0.00046 0.00014 -3.09601 D8 0.03526 0.00001 -0.00026 0.00047 0.00021 0.03546 D9 0.02474 0.00000 -0.00037 0.00053 0.00015 0.02489 D10 -3.12704 0.00001 -0.00032 0.00054 0.00022 -3.12683 D11 3.10405 -0.00001 0.00014 -0.00024 -0.00011 3.10394 D12 -0.02422 0.00003 0.00232 -0.00169 0.00063 -0.02359 D13 -0.01673 -0.00001 0.00018 -0.00031 -0.00013 -0.01686 D14 3.13819 0.00002 0.00236 -0.00175 0.00061 3.13880 D15 -0.00360 0.00002 0.00035 -0.00007 0.00029 -0.00332 D16 3.12820 0.00004 0.00025 0.00033 0.00058 3.12878 D17 -3.13495 0.00001 0.00030 -0.00008 0.00022 -3.13473 D18 -0.00314 0.00003 0.00020 0.00031 0.00051 -0.00263 D19 -0.02596 -0.00003 -0.00013 -0.00061 -0.00074 -0.02670 D20 3.10340 0.00000 -0.00034 0.00037 0.00004 3.10344 D21 3.12543 -0.00004 -0.00004 -0.00100 -0.00104 3.12439 D22 -0.02840 -0.00002 -0.00024 -0.00002 -0.00026 -0.02866 D23 0.03378 0.00002 -0.00007 0.00083 0.00077 0.03455 D24 3.09255 0.00005 -0.00186 0.00267 0.00081 3.09336 D25 -3.09581 -0.00001 0.00013 -0.00013 0.00000 -3.09581 D26 -0.03704 0.00002 -0.00167 0.00171 0.00004 -0.03700 D27 -0.01238 0.00000 0.00004 -0.00038 -0.00034 -0.01272 D28 3.11591 -0.00003 -0.00215 0.00107 -0.00108 3.11484 D29 -3.06824 -0.00003 0.00203 -0.00242 -0.00039 -3.06863 D30 0.06005 -0.00007 -0.00016 -0.00097 -0.00113 0.05892 D31 2.22750 0.00052 0.01378 -0.00333 0.01046 2.23796 D32 -0.91167 -0.00059 -0.00564 -0.00853 -0.01418 -0.92585 D33 -0.99856 0.00056 0.01185 -0.00134 0.01052 -0.98805 D34 2.14545 -0.00055 -0.00757 -0.00654 -0.01412 2.13133 D35 3.12096 -0.00056 -0.01395 0.00188 -0.01206 3.10890 D36 -0.32904 -0.00054 -0.00852 -0.00654 -0.01505 -0.34409 D37 -0.02311 0.00058 0.00594 0.00721 0.01315 -0.00996 D38 2.81008 0.00059 0.01137 -0.00120 0.01016 2.82024 D39 -1.40003 -0.00016 -0.00781 0.00128 -0.00653 -1.40656 D40 0.72259 -0.00010 -0.00912 0.00284 -0.00629 0.71630 D41 2.76349 -0.00011 -0.00856 0.00246 -0.00610 2.75739 D42 2.02681 -0.00009 -0.01326 0.00965 -0.00361 2.02320 D43 -2.13376 -0.00004 -0.01457 0.01120 -0.00337 -2.13713 D44 -0.09286 -0.00005 -0.01400 0.01082 -0.00319 -0.09604 D45 -1.49222 -0.00007 -0.00967 0.00800 -0.00166 -1.49388 D46 0.63694 0.00007 -0.01055 0.01039 -0.00016 0.63678 D47 2.66158 -0.00001 -0.00982 0.00953 -0.00029 2.66129 D48 1.33956 -0.00015 -0.00402 -0.00090 -0.00492 1.33464 D49 -2.81446 0.00000 -0.00491 0.00149 -0.00342 -2.81788 D50 -0.78982 -0.00009 -0.00417 0.00063 -0.00355 -0.79337 D51 -1.03129 -0.00007 0.00079 -0.00310 -0.00231 -1.03360 D52 1.06544 0.00000 0.00078 -0.00250 -0.00172 1.06372 D53 -3.12974 0.00003 0.00045 -0.00192 -0.00147 -3.13121 D54 3.13975 -0.00003 0.00257 -0.00478 -0.00221 3.13754 D55 -1.04671 0.00003 0.00256 -0.00418 -0.00162 -1.04833 D56 1.04130 0.00007 0.00223 -0.00360 -0.00137 1.03993 D57 1.05662 -0.00012 0.00175 -0.00479 -0.00304 1.05359 D58 -3.12984 -0.00006 0.00174 -0.00419 -0.00245 -3.13228 D59 -1.04183 -0.00002 0.00141 -0.00361 -0.00220 -1.04403 D60 -3.09714 0.00014 0.00287 -0.00045 0.00241 -3.09473 D61 -0.99404 0.00003 0.00154 0.00003 0.00157 -0.99247 D62 1.09576 0.00012 0.00278 -0.00044 0.00233 1.09809 D63 1.05623 0.00009 0.00347 -0.00218 0.00129 1.05752 D64 -3.12386 -0.00003 0.00215 -0.00170 0.00045 -3.12341 D65 -1.03406 0.00007 0.00338 -0.00217 0.00121 -1.03285 D66 -0.99891 -0.00004 0.00401 -0.00385 0.00016 -0.99875 D67 1.10418 -0.00016 0.00268 -0.00337 -0.00068 1.10350 D68 -3.08920 -0.00006 0.00391 -0.00384 0.00008 -3.08913 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.034105 0.001800 NO RMS Displacement 0.010400 0.001200 NO Predicted change in Energy=-3.545957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011813 -0.007192 0.019098 2 6 0 -0.030718 0.009356 1.522844 3 6 0 1.158665 0.054952 2.246940 4 6 0 1.151222 0.016298 3.632555 5 6 0 -0.049900 -0.064963 4.321686 6 6 0 -1.245534 -0.075132 3.616088 7 6 0 -1.228505 -0.045577 2.225771 8 1 0 -2.166309 -0.079061 1.682056 9 6 0 -2.526557 -0.227564 4.387088 10 7 0 -3.523005 0.677219 4.172923 11 6 0 -4.766420 0.463903 4.914376 12 6 0 -5.640519 -0.590906 4.253084 13 1 0 -5.894192 -0.296045 3.234459 14 1 0 -5.110062 -1.540878 4.223620 15 1 0 -6.565303 -0.728163 4.813024 16 1 0 -4.522857 0.160644 5.932389 17 1 0 -5.287663 1.419763 4.960046 18 6 0 -3.322277 1.995297 3.581767 19 6 0 -2.920553 3.038220 4.617692 20 1 0 -2.823434 4.021429 4.157745 21 1 0 -3.659209 3.105928 5.416583 22 1 0 -1.961872 2.769112 5.062181 23 1 0 -2.561491 1.936727 2.810238 24 1 0 -4.254503 2.279538 3.090595 25 8 0 -2.657755 -1.159204 5.162248 26 1 0 -0.072158 -0.131296 5.400977 27 1 0 2.085363 0.040732 4.177347 28 1 0 2.100472 0.111985 1.714747 29 1 0 0.220540 -1.007185 -0.351123 30 1 0 -0.976934 0.283169 -0.392291 31 1 0 0.746669 0.670914 -0.370492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503956 0.000000 3 C 2.517372 1.393207 0.000000 4 C 3.796087 2.418245 1.386175 0.000000 5 C 4.303145 2.799894 2.404076 1.387155 0.000000 6 C 3.803291 2.421691 2.769777 2.398556 1.388349 7 C 2.520163 1.389898 2.389380 2.765135 2.404651 8 H 2.722582 2.143342 3.375279 3.849617 3.383346 9 C 5.044982 3.806473 4.270938 3.762293 2.482850 10 N 5.481893 4.434527 5.100457 4.751548 3.554634 11 C 6.840466 5.842600 6.510691 6.071400 4.782943 12 C 7.067510 6.267726 7.118332 6.847006 5.615723 13 H 6.710020 6.115817 7.130300 7.063561 5.949051 14 H 6.783977 5.957949 6.763940 6.479030 5.271924 15 H 8.151672 7.353231 8.176658 7.841714 6.567474 16 H 7.439403 6.296530 6.772991 6.124153 4.759476 17 H 7.367752 6.437319 7.125924 6.722438 5.481430 18 C 5.259444 4.360904 5.062168 4.891953 3.937080 19 C 6.235573 5.206078 5.582148 5.165448 4.237689 20 H 6.423660 5.553260 5.936433 5.666991 4.941454 21 H 7.219963 6.157590 6.524339 5.989058 4.927521 22 H 6.078099 4.885951 5.002999 4.394674 3.497992 23 H 4.250899 3.431756 4.206892 4.260104 3.549553 24 H 5.715212 5.044990 5.912945 5.885392 4.968999 25 O 5.897468 4.638115 4.953610 4.269668 2.950392 26 H 5.383648 3.880904 3.390806 2.155402 1.081556 27 H 4.657411 3.394874 2.141365 1.081672 2.142745 28 H 2.711306 2.142272 1.083274 2.142013 3.384012 29 H 1.091346 2.146681 2.959416 4.217034 4.774522 30 H 1.088581 2.153611 3.402706 4.560664 4.816863 31 H 1.089451 2.150979 2.720312 4.076343 4.815867 6 7 8 9 10 6 C 0.000000 7 C 1.390736 0.000000 8 H 2.142037 1.084538 0.000000 9 C 1.502896 2.527717 2.732952 0.000000 10 N 2.462310 3.094926 2.935473 1.362868 0.000000 11 C 3.791141 4.472697 4.183692 2.402737 1.463331 12 C 4.470758 4.886026 4.352276 3.137950 2.469501 13 H 4.669525 4.780044 4.044026 3.560085 2.729558 14 H 4.177569 4.614522 4.154773 2.902759 2.727870 15 H 5.491725 5.970026 5.438330 4.091880 3.411803 16 H 4.020160 4.963296 4.865810 2.554188 2.088606 17 H 4.514392 5.108840 4.768075 3.265834 2.070012 18 C 2.932697 3.223007 3.041072 2.494559 1.458453 19 C 3.674487 4.253718 4.347905 3.297538 2.476911 20 H 4.423231 4.776700 4.834756 4.265523 3.416631 21 H 4.380269 5.101136 5.130263 3.668097 2.732008 22 H 3.270175 4.062699 4.424831 3.123250 2.757523 23 H 2.535491 2.459264 2.343579 2.678028 2.089924 24 H 3.856748 3.912894 3.450728 3.309419 2.067353 25 O 2.358005 3.450481 3.676950 1.219032 2.258290 26 H 2.136772 3.380299 4.268322 2.657314 3.751021 27 H 3.379839 3.846793 4.931282 4.624477 5.644371 28 H 3.853033 3.371655 4.271181 5.354073 6.163247 29 H 4.330919 3.108827 3.269905 5.532178 6.108874 30 H 4.033315 2.650587 2.418417 5.050212 5.242035 31 H 4.518659 3.339948 3.641546 5.844300 6.234804 11 12 13 14 15 11 C 0.000000 12 C 1.521177 0.000000 13 H 2.161368 1.090362 0.000000 14 H 2.148111 1.088439 1.772824 0.000000 15 H 2.160387 1.089769 1.768893 1.767944 0.000000 16 H 1.089789 2.152687 3.060711 2.481910 2.492898 17 H 1.089701 2.160346 2.507893 3.056021 2.503511 18 C 2.491298 3.537422 3.462025 4.014061 4.410265 19 C 3.181565 4.549913 4.676877 5.090911 5.244806 20 H 4.123552 5.405432 5.377973 6.014339 6.081907 21 H 2.908338 4.352689 4.618467 5.012080 4.848703 22 H 3.633363 5.047455 5.310263 5.402805 5.786587 23 H 3.385015 4.236880 4.033873 4.537246 5.209923 24 H 2.623885 3.392915 3.056617 4.075697 4.165672 25 O 2.672524 3.169610 3.864704 2.653396 3.946731 26 H 4.756800 5.703994 6.214260 5.362236 6.546974 27 H 6.904290 7.752029 8.042124 7.367345 8.708002 28 H 7.583909 8.176806 8.148047 7.811415 9.241256 29 H 7.399956 7.464853 7.124049 7.044744 8.531936 30 H 6.523311 6.640222 6.137445 6.458834 7.703762 31 H 7.639819 7.985350 7.617855 7.765255 9.071449 16 17 18 19 20 16 H 0.000000 17 H 1.765152 0.000000 18 C 3.214463 2.468528 0.000000 19 C 3.546301 2.887873 1.523881 0.000000 20 H 4.576360 3.672162 2.164673 1.089810 0.000000 21 H 3.112338 2.388188 2.171078 1.090148 1.766730 22 H 3.757661 3.590551 2.154326 1.090441 1.768783 23 H 4.092586 3.510120 1.085119 2.146882 2.496072 24 H 3.554930 2.302494 1.091370 2.164959 2.494184 25 O 2.411166 3.688953 3.590318 4.240751 5.279720 26 H 4.491810 5.459093 4.288963 4.332750 5.134226 27 H 6.838357 7.541608 5.780797 5.851327 6.320017 28 H 7.852348 8.174765 6.036459 6.496201 6.745135 29 H 7.959031 8.027384 6.085562 7.135887 7.408281 30 H 7.251908 6.965755 4.921905 6.038865 6.171465 31 H 8.231318 8.086320 5.825003 6.628321 6.669072 21 22 23 24 25 21 H 0.000000 22 H 1.766352 0.000000 23 H 3.060237 2.474602 0.000000 24 H 2.539197 3.063168 1.749974 0.000000 25 O 4.388502 3.990731 3.889217 4.320451 0.000000 26 H 4.831853 3.478242 4.145531 5.351822 2.792651 27 H 6.628064 4.960554 5.201637 6.810814 4.990696 28 H 7.472698 5.896463 5.124810 6.853973 6.011814 29 H 8.076917 6.951777 5.138143 6.532532 6.221330 30 H 6.993253 6.074642 3.937164 5.182513 5.979841 31 H 7.670156 6.422816 4.760593 6.291146 6.749122 26 27 28 29 30 26 H 0.000000 27 H 2.486314 0.000000 28 H 4.285766 2.463676 0.000000 29 H 5.825762 5.008266 3.009070 0.000000 30 H 5.878125 5.506181 3.733543 1.760867 0.000000 31 H 5.884205 4.782475 2.548217 1.758750 1.766813 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.402991 -2.048114 -0.333837 2 6 0 -2.654741 -0.750990 -0.194281 3 6 0 -3.332091 0.431066 0.097208 4 6 0 -2.656493 1.638999 0.174312 5 6 0 -1.286116 1.686438 -0.035485 6 6 0 -0.590933 0.512269 -0.291532 7 6 0 -1.278021 -0.693897 -0.376488 8 1 0 -0.730488 -1.602607 -0.601607 9 6 0 0.881752 0.603998 -0.576984 10 7 0 1.730829 -0.185125 0.139788 11 6 0 3.150614 -0.092377 -0.202187 12 6 0 3.487123 -0.921490 -1.432355 13 1 0 3.241333 -1.970888 -1.267307 14 1 0 2.920246 -0.556558 -2.286857 15 1 0 4.549268 -0.848308 -1.664927 16 1 0 3.404080 0.952988 -0.377131 17 1 0 3.717923 -0.439755 0.660910 18 6 0 1.396582 -0.801344 1.418708 19 6 0 1.651264 0.133596 2.594818 20 1 0 1.438430 -0.367299 3.539006 21 1 0 2.687514 0.471644 2.613101 22 1 0 1.008202 1.010801 2.517077 23 1 0 0.355273 -1.106545 1.415175 24 1 0 1.995450 -1.708992 1.511558 25 8 0 1.282241 1.355489 -1.449285 26 1 0 -0.749071 2.624985 -0.013649 27 1 0 -3.201194 2.548271 0.390043 28 1 0 -4.403295 0.401964 0.255817 29 1 0 -3.881167 -2.112295 -1.312747 30 1 0 -2.736209 -2.902704 -0.233406 31 1 0 -4.185722 -2.131677 0.419325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1280808 0.4048417 0.3978967 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.3226303272 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.015158 -0.001095 -0.000420 Ang= 1.74 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -597.458841528 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000062811 -0.000070396 0.000388130 2 6 -0.000029435 -0.000012667 0.000024155 3 6 -0.000063579 -0.000006636 -0.000007208 4 6 -0.000040643 -0.000092081 -0.000107198 5 6 -0.000010784 0.000042625 -0.000215205 6 6 0.000085389 -0.000002528 0.000416639 7 6 -0.000046520 0.000169489 -0.000081442 8 1 0.000018537 -0.000053305 0.000011805 9 6 0.000251506 -0.000315334 -0.000267292 10 7 -0.000433620 0.000196822 -0.000305296 11 6 -0.000078963 -0.000041819 0.000102980 12 6 0.000259755 0.000005697 -0.000001321 13 1 -0.000038242 0.000018455 0.000002564 14 1 -0.000051126 -0.000008710 -0.000114840 15 1 -0.000004315 0.000051563 0.000074215 16 1 0.000036910 -0.000059177 -0.000062394 17 1 -0.000025519 0.000024923 0.000084330 18 6 0.000203438 0.000273694 0.000325217 19 6 0.000031756 -0.000230581 -0.000089258 20 1 -0.000099042 -0.000008052 -0.000018366 21 1 -0.000038887 -0.000003102 -0.000038486 22 1 0.000049981 0.000077146 0.000019848 23 1 0.000045217 -0.000151405 -0.000044886 24 1 -0.000049406 -0.000010195 -0.000026587 25 8 0.000202570 0.000059095 0.000110804 26 1 -0.000039653 0.000015747 -0.000012260 27 1 -0.000042349 0.000077950 0.000023392 28 1 -0.000010448 0.000007106 0.000011707 29 1 -0.000034621 0.000015518 -0.000102589 30 1 -0.000093414 -0.000001580 0.000031026 31 1 -0.000017306 0.000031736 -0.000132187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433620 RMS 0.000130530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368220 RMS 0.000102561 Search for a local minimum. Step number 7 out of a maximum of 163 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 1 3 2 4 5 6 7 DE= -2.34D-05 DEPred=-3.55D-05 R= 6.59D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 2.2785D-01 1.1915D-01 Trust test= 6.59D-01 RLast= 3.97D-02 DXMaxT set to 1.35D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00316 0.00340 0.00577 0.00645 0.00810 Eigenvalues --- 0.00900 0.01166 0.01480 0.01702 0.02064 Eigenvalues --- 0.02082 0.02099 0.02112 0.02134 0.02145 Eigenvalues --- 0.02164 0.02698 0.04149 0.04281 0.05365 Eigenvalues --- 0.05438 0.05462 0.05551 0.05634 0.05677 Eigenvalues --- 0.05980 0.07080 0.07245 0.09337 0.09436 Eigenvalues --- 0.12771 0.12971 0.15474 0.15979 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16014 0.16152 0.16259 Eigenvalues --- 0.21901 0.22022 0.22135 0.23298 0.23497 Eigenvalues --- 0.23909 0.24521 0.24748 0.25198 0.26383 Eigenvalues --- 0.29210 0.29606 0.31068 0.32061 0.33703 Eigenvalues --- 0.33906 0.33987 0.34086 0.34093 0.34113 Eigenvalues --- 0.34146 0.34199 0.34213 0.34243 0.34297 Eigenvalues --- 0.34403 0.34520 0.35054 0.35064 0.35176 Eigenvalues --- 0.35324 0.35592 0.36182 0.41545 0.41930 Eigenvalues --- 0.43090 0.45664 0.46149 0.46695 0.47761 Eigenvalues --- 0.53722 0.89867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.02593646D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66202 0.05117 0.22674 0.06007 Iteration 1 RMS(Cart)= 0.00942826 RMS(Int)= 0.00003047 Iteration 2 RMS(Cart)= 0.00004289 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84207 -0.00021 -0.00039 0.00005 -0.00034 2.84173 R2 2.06235 0.00002 -0.00014 0.00025 0.00010 2.06245 R3 2.05712 0.00006 -0.00007 0.00023 0.00016 2.05728 R4 2.05876 0.00006 -0.00009 0.00026 0.00017 2.05893 R5 2.63278 -0.00008 -0.00053 0.00064 0.00010 2.63288 R6 2.62653 -0.00023 -0.00023 -0.00004 -0.00027 2.62626 R7 2.61949 -0.00006 -0.00015 0.00014 0.00000 2.61949 R8 2.04709 -0.00002 -0.00014 0.00016 0.00002 2.04711 R9 2.62134 -0.00008 -0.00049 0.00060 0.00010 2.62145 R10 2.04406 -0.00002 -0.00013 0.00014 0.00001 2.04408 R11 2.62360 -0.00024 -0.00027 -0.00002 -0.00030 2.62330 R12 2.04385 0.00000 -0.00017 0.00023 0.00006 2.04391 R13 2.62811 -0.00015 -0.00028 0.00013 -0.00015 2.62796 R14 2.84006 -0.00037 -0.00071 0.00008 -0.00063 2.83943 R15 2.04948 -0.00002 -0.00013 0.00015 0.00002 2.04950 R16 2.57545 0.00033 0.00004 0.00042 0.00046 2.57591 R17 2.30364 0.00000 -0.00005 0.00008 0.00004 2.30367 R18 2.76530 -0.00005 -0.00050 0.00062 0.00012 2.76541 R19 2.75608 -0.00005 -0.00048 0.00055 0.00006 2.75614 R20 2.87461 -0.00011 -0.00045 0.00036 -0.00009 2.87452 R21 2.05940 -0.00005 -0.00050 0.00061 0.00011 2.05951 R22 2.05924 0.00005 -0.00013 0.00029 0.00016 2.05940 R23 2.06049 0.00003 -0.00012 0.00023 0.00011 2.06060 R24 2.05685 -0.00002 -0.00004 0.00001 -0.00003 2.05682 R25 2.05936 0.00003 -0.00006 0.00016 0.00010 2.05946 R26 2.87972 -0.00021 -0.00041 0.00005 -0.00036 2.87936 R27 2.05058 0.00008 -0.00034 0.00071 0.00038 2.05095 R28 2.06239 0.00005 0.00017 -0.00013 0.00005 2.06244 R29 2.05944 -0.00001 -0.00007 0.00008 0.00001 2.05945 R30 2.06008 -0.00001 -0.00025 0.00034 0.00010 2.06018 R31 2.06063 0.00003 -0.00022 0.00040 0.00018 2.06082 A1 1.93044 0.00013 0.00025 0.00029 0.00053 1.93098 A2 1.94312 -0.00016 0.00000 -0.00088 -0.00088 1.94224 A3 1.93848 0.00017 0.00002 0.00086 0.00087 1.93935 A4 1.88070 -0.00004 0.00001 -0.00040 -0.00039 1.88031 A5 1.87632 -0.00008 -0.00008 0.00004 -0.00004 1.87628 A6 1.89239 -0.00002 -0.00020 0.00009 -0.00011 1.89228 A7 2.10515 0.00021 0.00033 0.00013 0.00046 2.10562 A8 2.11305 -0.00025 -0.00045 -0.00009 -0.00054 2.11251 A9 2.06479 0.00005 0.00011 -0.00004 0.00008 2.06487 A10 2.11067 -0.00007 -0.00017 0.00007 -0.00009 2.11058 A11 2.08128 0.00005 0.00009 0.00006 0.00014 2.08143 A12 2.09119 0.00001 0.00008 -0.00013 -0.00005 2.09114 A13 2.09772 -0.00001 0.00005 -0.00004 0.00001 2.09773 A14 2.09230 0.00006 0.00008 0.00012 0.00020 2.09251 A15 2.09312 -0.00005 -0.00013 -0.00008 -0.00021 2.09291 A16 2.08707 -0.00001 0.00018 -0.00034 -0.00015 2.08691 A17 2.11433 0.00005 0.00009 0.00013 0.00022 2.11456 A18 2.08173 -0.00004 -0.00028 0.00021 -0.00007 2.08166 A19 2.09137 0.00005 -0.00026 0.00054 0.00028 2.09165 A20 2.06470 0.00029 -0.00064 0.00181 0.00117 2.06587 A21 2.12404 -0.00034 0.00081 -0.00219 -0.00138 2.12266 A22 2.11411 -0.00001 0.00009 -0.00021 -0.00012 2.11399 A23 2.08617 0.00001 -0.00040 0.00064 0.00024 2.08641 A24 2.08281 0.00000 0.00030 -0.00044 -0.00014 2.08268 A25 2.06605 -0.00020 0.00108 -0.00254 -0.00145 2.06460 A26 2.08916 -0.00006 -0.00094 0.00129 0.00036 2.08952 A27 2.12775 0.00026 -0.00016 0.00122 0.00106 2.12882 A28 2.03182 0.00000 0.00041 -0.00060 -0.00018 2.03163 A29 2.16887 -0.00023 0.00096 -0.00256 -0.00159 2.16728 A30 2.04212 0.00022 -0.00040 0.00116 0.00077 2.04289 A31 1.94881 -0.00014 -0.00043 0.00016 -0.00027 1.94854 A32 1.90072 -0.00003 -0.00055 0.00048 -0.00007 1.90066 A33 1.87529 0.00012 0.00054 -0.00025 0.00029 1.87558 A34 1.91937 0.00011 -0.00022 0.00086 0.00065 1.92002 A35 1.93008 -0.00005 0.00036 -0.00091 -0.00056 1.92953 A36 1.88794 -0.00002 0.00033 -0.00036 -0.00004 1.88790 A37 1.93081 -0.00002 0.00056 -0.00104 -0.00049 1.93033 A38 1.91445 0.00019 -0.00008 0.00122 0.00113 1.91558 A39 1.93007 -0.00014 -0.00006 -0.00062 -0.00069 1.92938 A40 1.90087 -0.00007 -0.00029 0.00019 -0.00009 1.90078 A41 1.89298 0.00003 0.00001 -0.00025 -0.00024 1.89275 A42 1.89395 0.00001 -0.00016 0.00053 0.00038 1.89432 A43 1.95979 0.00016 0.00032 0.00006 0.00038 1.96017 A44 1.91337 -0.00014 -0.00032 -0.00033 -0.00065 1.91272 A45 1.87574 -0.00006 0.00079 -0.00156 -0.00077 1.87496 A46 1.91288 0.00007 -0.00065 0.00177 0.00112 1.91400 A47 1.93144 -0.00006 -0.00037 0.00032 -0.00004 1.93140 A48 1.86810 0.00002 0.00024 -0.00035 -0.00011 1.86799 A49 1.93268 -0.00009 -0.00083 0.00061 -0.00023 1.93245 A50 1.94127 -0.00007 0.00053 -0.00121 -0.00068 1.94059 A51 1.91768 0.00015 0.00039 0.00041 0.00081 1.91848 A52 1.88981 0.00001 -0.00033 0.00005 -0.00028 1.88953 A53 1.89266 -0.00001 0.00021 -0.00015 0.00006 1.89272 A54 1.88842 0.00001 0.00004 0.00030 0.00034 1.88876 D1 1.37755 0.00004 0.00117 -0.00215 -0.00098 1.37657 D2 -1.74277 0.00004 0.00116 -0.00210 -0.00094 -1.74371 D3 -2.81514 -0.00002 0.00134 -0.00304 -0.00169 -2.81684 D4 0.34772 -0.00002 0.00134 -0.00300 -0.00166 0.34607 D5 -0.70442 -0.00005 0.00110 -0.00294 -0.00184 -0.70626 D6 2.45844 -0.00005 0.00109 -0.00290 -0.00180 2.45664 D7 -3.09601 0.00001 -0.00022 0.00057 0.00035 -3.09565 D8 0.03546 0.00002 -0.00021 0.00086 0.00065 0.03612 D9 0.02489 0.00001 -0.00022 0.00053 0.00031 0.02520 D10 -3.12683 0.00002 -0.00021 0.00082 0.00061 -3.12622 D11 3.10394 -0.00004 0.00011 -0.00153 -0.00141 3.10253 D12 -0.02359 0.00002 0.00127 -0.00114 0.00014 -0.02345 D13 -0.01686 -0.00004 0.00011 -0.00149 -0.00138 -0.01824 D14 3.13880 0.00002 0.00127 -0.00110 0.00017 3.13897 D15 -0.00332 0.00001 0.00011 0.00038 0.00049 -0.00283 D16 3.12878 0.00003 0.00002 0.00130 0.00131 3.13010 D17 -3.13473 0.00001 0.00010 0.00008 0.00018 -3.13455 D18 -0.00263 0.00003 0.00001 0.00100 0.00101 -0.00162 D19 -0.02670 -0.00001 0.00012 -0.00033 -0.00021 -0.02691 D20 3.10344 -0.00001 -0.00017 0.00017 0.00001 3.10345 D21 3.12439 -0.00003 0.00020 -0.00125 -0.00105 3.12334 D22 -0.02866 -0.00003 -0.00008 -0.00075 -0.00082 -0.02948 D23 0.03455 -0.00001 -0.00023 -0.00061 -0.00084 0.03371 D24 3.09336 -0.00004 -0.00143 0.00151 0.00008 3.09344 D25 -3.09581 -0.00002 0.00005 -0.00110 -0.00106 -3.09686 D26 -0.03700 -0.00004 -0.00115 0.00101 -0.00014 -0.03713 D27 -0.01272 0.00004 0.00011 0.00154 0.00166 -0.01106 D28 3.11484 -0.00002 -0.00105 0.00116 0.00011 3.11495 D29 -3.06863 0.00003 0.00143 -0.00085 0.00058 -3.06805 D30 0.05892 -0.00003 0.00027 -0.00123 -0.00096 0.05796 D31 2.23796 -0.00009 0.00431 -0.00800 -0.00369 2.23427 D32 -0.92585 0.00002 0.00418 -0.00914 -0.00496 -0.93081 D33 -0.98805 -0.00010 0.00303 -0.00570 -0.00267 -0.99072 D34 2.13133 0.00002 0.00290 -0.00684 -0.00394 2.12739 D35 3.10890 -0.00005 -0.00250 0.00131 -0.00119 3.10771 D36 -0.34409 -0.00005 0.00116 -0.00596 -0.00479 -0.34888 D37 -0.00996 -0.00016 -0.00236 0.00248 0.00012 -0.00985 D38 2.82024 -0.00016 0.00131 -0.00479 -0.00348 2.81675 D39 -1.40656 -0.00020 -0.00372 -0.00776 -0.01148 -1.41803 D40 0.71630 -0.00016 -0.00464 -0.00625 -0.01089 0.70541 D41 2.75739 -0.00013 -0.00425 -0.00656 -0.01081 2.74658 D42 2.02320 -0.00011 -0.00734 -0.00038 -0.00772 2.01548 D43 -2.13713 -0.00008 -0.00826 0.00113 -0.00713 -2.14426 D44 -0.09604 -0.00005 -0.00787 0.00082 -0.00705 -0.10310 D45 -1.49388 -0.00004 -0.00581 0.00712 0.00131 -1.49258 D46 0.63678 0.00006 -0.00664 0.00918 0.00254 0.63932 D47 2.66129 -0.00003 -0.00609 0.00774 0.00165 2.66294 D48 1.33464 -0.00008 -0.00199 -0.00048 -0.00247 1.33217 D49 -2.81788 0.00002 -0.00283 0.00158 -0.00125 -2.81912 D50 -0.79337 -0.00007 -0.00227 0.00014 -0.00213 -0.79550 D51 -1.03360 -0.00008 0.00113 -0.00693 -0.00579 -1.03940 D52 1.06372 -0.00006 0.00108 -0.00657 -0.00549 1.05823 D53 -3.13121 -0.00001 0.00079 -0.00552 -0.00473 -3.13594 D54 3.13754 -0.00003 0.00226 -0.00822 -0.00597 3.13157 D55 -1.04833 -0.00001 0.00220 -0.00786 -0.00566 -1.05399 D56 1.03993 0.00004 0.00192 -0.00682 -0.00490 1.03503 D57 1.05359 -0.00005 0.00176 -0.00775 -0.00598 1.04760 D58 -3.13228 -0.00003 0.00171 -0.00739 -0.00568 -3.13796 D59 -1.04403 0.00002 0.00142 -0.00634 -0.00492 -1.04894 D60 -3.09473 0.00006 0.00040 0.00510 0.00550 -3.08922 D61 -0.99247 -0.00003 -0.00023 0.00477 0.00454 -0.98793 D62 1.09809 0.00002 0.00042 0.00463 0.00505 1.10314 D63 1.05752 0.00008 0.00105 0.00422 0.00527 1.06279 D64 -3.12341 -0.00001 0.00042 0.00389 0.00431 -3.11910 D65 -1.03285 0.00005 0.00107 0.00376 0.00483 -1.02802 D66 -0.99875 0.00004 0.00137 0.00337 0.00474 -0.99401 D67 1.10350 -0.00004 0.00074 0.00304 0.00378 1.10728 D68 -3.08913 0.00001 0.00139 0.00291 0.00429 -3.08483 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.047450 0.001800 NO RMS Displacement 0.009427 0.001200 NO Predicted change in Energy=-8.564729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015686 -0.016794 0.019634 2 6 0 -0.032003 0.006587 1.523142 3 6 0 1.158199 0.059664 2.245486 4 6 0 1.152587 0.026897 3.631259 5 6 0 -0.047392 -0.056433 4.322240 6 6 0 -1.243599 -0.074328 3.618076 7 6 0 -1.228604 -0.049378 2.227722 8 1 0 -2.167078 -0.088801 1.685546 9 6 0 -2.523800 -0.228597 4.389428 10 7 0 -3.521182 0.675073 4.173366 11 6 0 -4.765286 0.460530 4.913434 12 6 0 -5.644116 -0.584187 4.242567 13 1 0 -5.901292 -0.275500 3.228865 14 1 0 -5.116658 -1.535243 4.198510 15 1 0 -6.567067 -0.725583 4.804598 16 1 0 -4.522569 0.147356 5.928705 17 1 0 -5.282781 1.418069 4.967742 18 6 0 -3.318254 1.994301 3.585452 19 6 0 -2.919559 3.035334 4.624164 20 1 0 -2.826307 4.020196 4.166946 21 1 0 -3.658816 3.098133 5.422969 22 1 0 -1.959786 2.768721 5.068040 23 1 0 -2.555726 1.936123 2.815335 24 1 0 -4.249338 2.279184 3.092436 25 8 0 -2.653796 -1.160412 5.164610 26 1 0 -0.068302 -0.118251 5.401860 27 1 0 2.087133 0.058320 4.175011 28 1 0 2.099162 0.118181 1.711941 29 1 0 0.220466 -1.017288 -0.346972 30 1 0 -0.983451 0.266788 -0.390495 31 1 0 0.738285 0.663356 -0.375357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503779 0.000000 3 C 2.517592 1.393261 0.000000 4 C 3.796131 2.418227 1.386172 0.000000 5 C 4.302906 2.799850 2.404129 1.387209 0.000000 6 C 3.802613 2.421417 2.769583 2.398359 1.388192 7 C 2.519501 1.389756 2.389359 2.765105 2.404645 8 H 2.721936 2.143367 3.375358 3.849593 3.383234 9 C 5.042876 3.805254 4.270445 3.762435 2.483294 10 N 5.479113 4.432261 5.098241 4.749541 3.553095 11 C 6.836360 5.839872 6.508941 6.070686 4.782811 12 C 7.059343 6.264192 7.118593 6.851445 5.622116 13 H 6.708684 6.118629 7.135529 7.071815 5.959160 14 H 6.766728 5.948828 6.762534 6.485791 5.282011 15 H 8.143639 7.349224 8.175904 7.844489 6.571650 16 H 7.433443 6.292376 6.770888 6.123738 4.759146 17 H 7.367828 6.436476 7.123353 6.718297 5.477237 18 C 5.259897 4.359309 5.057366 4.884792 3.930254 19 C 6.240966 5.208418 5.580397 5.159353 4.230782 20 H 6.434057 5.559397 5.937518 5.662597 4.936131 21 H 7.222963 6.157928 6.521681 5.982668 4.919885 22 H 6.084819 4.889993 5.002762 4.389625 3.492128 23 H 4.252250 3.429584 4.199888 4.249996 3.540167 24 H 5.712919 5.041160 5.906357 5.877408 4.962245 25 O 5.893917 4.636375 4.953905 4.271934 2.953251 26 H 5.383440 3.880896 3.390967 2.155613 1.081591 27 H 4.657752 3.394970 2.141492 1.081679 2.142672 28 H 2.711956 2.142419 1.083284 2.141989 3.384058 29 H 1.091400 2.146948 2.959731 4.217285 4.774571 30 H 1.088666 2.152898 3.402641 4.560123 4.815657 31 H 1.089539 2.151509 2.722056 4.077953 4.816929 6 7 8 9 10 6 C 0.000000 7 C 1.390659 0.000000 8 H 2.141891 1.084547 0.000000 9 C 1.502564 2.526385 2.730892 0.000000 10 N 2.461165 3.092939 2.933658 1.363112 0.000000 11 C 3.790290 4.470030 4.179917 2.402860 1.463394 12 C 4.473756 4.882864 4.344370 3.143944 2.469286 13 H 4.678254 4.784080 4.044878 3.571632 2.731408 14 H 4.179924 4.605297 4.136085 2.909757 2.726109 15 H 5.492839 5.966299 5.430826 4.094798 3.411408 16 H 4.017437 4.958446 4.858859 2.550646 2.088655 17 H 4.512631 5.108567 4.769808 3.264649 2.070340 18 C 2.929928 3.222838 3.045350 2.493754 1.458487 19 C 3.673016 4.256490 4.354529 3.296206 2.477095 20 H 4.423952 4.782748 4.845182 4.265355 3.416539 21 H 4.376690 5.101211 5.133240 3.663823 2.729775 22 H 3.270817 4.067396 4.432794 3.124506 2.760753 23 H 2.531399 2.459421 2.351125 2.676715 2.089642 24 H 3.853542 3.910852 3.452897 3.308873 2.066832 25 O 2.357965 3.448315 3.672754 1.219051 2.259188 26 H 2.136618 3.380266 4.268105 2.658320 3.749792 27 H 3.379578 3.846771 4.931267 4.624824 5.642126 28 H 3.852851 3.371666 4.271340 5.353594 6.160926 29 H 4.330619 3.108972 3.270105 5.530507 6.107166 30 H 4.031462 2.648608 2.416064 5.046360 5.237901 31 H 4.518800 3.339561 3.640632 5.842941 6.231700 11 12 13 14 15 11 C 0.000000 12 C 1.521131 0.000000 13 H 2.161023 1.090421 0.000000 14 H 2.148880 1.088421 1.772798 0.000000 15 H 2.159890 1.089821 1.768831 1.768213 0.000000 16 H 1.089846 2.153157 3.060853 2.485489 2.491107 17 H 1.089785 2.159970 2.504880 3.056365 2.504246 18 C 2.491965 3.534124 3.457056 4.008463 4.408954 19 C 3.181195 4.546401 4.668962 5.089066 5.242268 20 H 4.121663 5.398714 5.365494 6.009127 6.076372 21 H 2.905314 4.346751 4.606972 5.009269 4.843667 22 H 3.636272 5.049523 5.308983 5.407959 5.788488 23 H 3.385491 4.234042 4.031761 4.530114 5.208906 24 H 2.624832 3.386311 3.045320 4.065157 4.163171 25 O 2.673749 3.181857 3.882835 2.671991 3.953780 26 H 4.757646 5.714084 6.226588 5.379759 6.554351 27 H 6.903816 7.758195 8.051183 7.377980 8.712408 28 H 7.582044 8.176536 8.152502 7.809282 9.240129 29 H 7.396860 7.459542 7.128308 7.029550 8.526099 30 H 6.517014 6.626554 6.130171 6.433481 7.690940 31 H 7.635558 7.976003 7.612874 7.748191 9.062519 16 17 18 19 20 16 H 0.000000 17 H 1.765243 0.000000 18 C 3.217517 2.470250 0.000000 19 C 3.551322 2.884166 1.523690 0.000000 20 H 4.580392 3.666961 2.164347 1.089815 0.000000 21 H 3.115915 2.380569 2.170460 1.090199 1.766597 22 H 3.765655 3.588400 2.154814 1.090537 1.768904 23 H 4.094049 3.512559 1.085318 2.147673 2.498686 24 H 3.558620 2.307877 1.091394 2.164778 2.492130 25 O 2.405497 3.687667 3.589910 4.238749 5.278617 26 H 4.493174 5.453396 4.280701 4.321987 5.124291 27 H 6.838972 7.536111 5.771811 5.842201 6.311769 28 H 7.850431 8.172088 6.031439 6.494488 6.746334 29 H 7.952163 8.028877 6.087377 7.141126 7.418526 30 H 7.243750 6.965658 4.923795 6.046500 6.185020 31 H 8.227032 8.085267 5.823652 6.633348 6.678863 21 22 23 24 25 21 H 0.000000 22 H 1.766688 0.000000 23 H 3.060528 2.474478 0.000000 24 H 2.539838 3.063446 1.750085 0.000000 25 O 4.383152 3.991122 3.888090 4.320936 0.000000 26 H 4.820514 3.467529 4.134954 5.344361 2.797707 27 H 6.619198 4.951901 5.189509 6.801108 4.994098 28 H 7.470351 5.896085 5.117652 6.846835 6.012181 29 H 8.079464 6.957709 5.141017 6.532641 6.217668 30 H 6.997890 6.083461 3.941583 5.181367 5.973788 31 H 7.673540 6.429830 4.759302 6.285926 6.747116 26 27 28 29 30 26 H 0.000000 27 H 2.486410 0.000000 28 H 4.285942 2.463827 0.000000 29 H 5.825867 5.008963 3.009636 0.000000 30 H 5.876830 5.505978 3.734277 1.760727 0.000000 31 H 5.885383 4.784487 2.550689 1.758837 1.766882 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.399278 -2.070708 -0.178563 2 6 0 -2.653158 -0.765771 -0.136202 3 6 0 -3.331706 0.433919 0.067499 4 6 0 -2.657460 1.644983 0.053727 5 6 0 -1.287430 1.678265 -0.161355 6 6 0 -0.591437 0.489134 -0.330581 7 6 0 -1.276817 -0.720881 -0.323525 8 1 0 -0.728253 -1.643059 -0.481349 9 6 0 0.880445 0.559072 -0.624467 10 7 0 1.729703 -0.171978 0.151679 11 6 0 3.149204 -0.107848 -0.198216 12 6 0 3.486231 -1.043878 -1.348911 13 1 0 3.247604 -2.075148 -1.087076 14 1 0 2.914499 -0.762731 -2.231373 15 1 0 4.547332 -0.986171 -1.590664 16 1 0 3.400723 0.918159 -0.466196 17 1 0 3.717881 -0.375697 0.692006 18 6 0 1.395661 -0.680292 1.477280 19 6 0 1.654023 0.346867 2.572645 20 1 0 1.446371 -0.076608 3.555114 21 1 0 2.690164 0.685617 2.558693 22 1 0 1.009638 1.214651 2.427756 23 1 0 0.353668 -0.983101 1.498977 24 1 0 1.993036 -1.578522 1.643016 25 8 0 1.279473 1.239170 -1.554159 26 1 0 -0.751282 2.616354 -0.210073 27 1 0 -3.202619 2.567207 0.203165 28 1 0 -4.402652 0.415541 0.229495 29 1 0 -3.879195 -2.208073 -1.149112 30 1 0 -2.729928 -2.914011 -0.017300 31 1 0 -4.180354 -2.101091 0.580445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1276217 0.4048600 0.3982967 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.3727033497 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.54D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999209 0.039762 -0.000157 -0.000204 Ang= 4.56 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -597.458836599 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.000098835 -0.000064992 0.000075077 2 6 0.000169597 -0.000011936 0.000045851 3 6 -0.000068324 -0.000076524 0.000006526 4 6 0.000054514 -0.000027667 -0.000160863 5 6 -0.000142802 0.000046075 -0.000238273 6 6 0.000212743 0.000093954 0.000397662 7 6 -0.000086709 -0.000001785 0.000041317 8 1 0.000074589 -0.000047907 -0.000072860 9 6 0.000130155 -0.000251610 -0.000128487 10 7 -0.000333319 0.000023294 -0.000072066 11 6 -0.000027798 0.000023854 0.000120735 12 6 0.000158647 0.000196774 0.000005822 13 1 -0.000023584 -0.000120120 -0.000038370 14 1 0.000068345 0.000051738 0.000024261 15 1 -0.000008046 -0.000019417 0.000014432 16 1 0.000047159 0.000006125 -0.000153555 17 1 -0.000047771 -0.000059813 0.000045434 18 6 0.000050666 -0.000052314 0.000111980 19 6 0.000094930 -0.000112434 0.000067767 20 1 -0.000097040 0.000029293 -0.000047336 21 1 0.000030469 -0.000003688 -0.000044212 22 1 -0.000034652 -0.000053817 -0.000038541 23 1 -0.000089661 -0.000095970 0.000086163 24 1 -0.000032242 0.000260159 -0.000045613 25 8 0.000110265 0.000144667 -0.000063159 26 1 0.000024261 0.000013639 0.000007072 27 1 -0.000064239 0.000016982 0.000048469 28 1 -0.000031154 -0.000004169 0.000005172 29 1 -0.000006802 0.000019493 0.000034548 30 1 -0.000024028 0.000060192 0.000007347 31 1 -0.000009332 0.000017925 -0.000042301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397662 RMS 0.000102195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299521 RMS 0.000089232 Search for a local minimum. Step number 8 out of a maximum of 163 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 1 3 2 4 5 6 7 8 DE= 4.93D-06 DEPred=-8.56D-06 R=-5.76D-01 Trust test=-5.76D-01 RLast= 3.42D-02 DXMaxT set to 6.77D-02 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00190 0.00347 0.00505 0.00634 0.00801 Eigenvalues --- 0.01058 0.01174 0.01482 0.01803 0.02029 Eigenvalues --- 0.02079 0.02112 0.02124 0.02142 0.02149 Eigenvalues --- 0.02222 0.02595 0.04260 0.04700 0.05151 Eigenvalues --- 0.05428 0.05477 0.05531 0.05612 0.05716 Eigenvalues --- 0.05958 0.07091 0.07224 0.09328 0.09783 Eigenvalues --- 0.12750 0.13223 0.15536 0.15861 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16038 0.16214 0.17687 Eigenvalues --- 0.21982 0.22044 0.22512 0.23196 0.23521 Eigenvalues --- 0.23613 0.24681 0.24962 0.25292 0.27187 Eigenvalues --- 0.29221 0.29716 0.31135 0.31912 0.33687 Eigenvalues --- 0.33946 0.34083 0.34092 0.34107 0.34115 Eigenvalues --- 0.34149 0.34204 0.34238 0.34248 0.34312 Eigenvalues --- 0.34410 0.35038 0.35057 0.35171 0.35316 Eigenvalues --- 0.35447 0.35957 0.37052 0.41561 0.41942 Eigenvalues --- 0.43522 0.45802 0.46100 0.46919 0.48658 Eigenvalues --- 0.58538 0.90870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.73644143D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03318 0.08598 -0.09924 -0.00051 -0.01941 Iteration 1 RMS(Cart)= 0.01854600 RMS(Int)= 0.00007237 Iteration 2 RMS(Cart)= 0.00014388 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84173 -0.00010 -0.00001 -0.00043 -0.00044 2.84129 R2 2.06245 -0.00003 0.00002 0.00014 0.00016 2.06261 R3 2.05728 0.00003 0.00002 0.00028 0.00030 2.05758 R4 2.05893 0.00002 0.00002 0.00031 0.00033 2.05926 R5 2.63288 -0.00013 0.00004 0.00036 0.00041 2.63329 R6 2.62626 -0.00008 -0.00002 -0.00041 -0.00044 2.62582 R7 2.61949 -0.00010 0.00000 -0.00019 -0.00018 2.61930 R8 2.04711 -0.00003 0.00001 0.00004 0.00006 2.04717 R9 2.62145 0.00000 0.00004 0.00059 0.00063 2.62207 R10 2.04408 -0.00003 0.00001 0.00002 0.00003 2.04410 R11 2.62330 -0.00022 -0.00002 -0.00071 -0.00073 2.62258 R12 2.04391 0.00001 0.00002 0.00027 0.00029 2.04420 R13 2.62796 -0.00005 0.00001 -0.00018 -0.00018 2.62779 R14 2.83943 -0.00009 0.00001 -0.00041 -0.00040 2.83903 R15 2.04950 -0.00003 0.00001 0.00006 0.00007 2.04957 R16 2.57591 0.00027 0.00002 0.00070 0.00072 2.57662 R17 2.30367 -0.00016 0.00001 -0.00023 -0.00023 2.30344 R18 2.76541 -0.00015 0.00003 0.00015 0.00018 2.76560 R19 2.75614 -0.00007 0.00004 0.00024 0.00028 2.75642 R20 2.87452 -0.00018 0.00002 -0.00033 -0.00031 2.87421 R21 2.05951 -0.00014 0.00006 0.00035 0.00042 2.05993 R22 2.05940 -0.00002 0.00003 0.00024 0.00027 2.05966 R23 2.06060 0.00002 0.00002 0.00027 0.00029 2.06088 R24 2.05682 -0.00002 0.00000 -0.00010 -0.00010 2.05672 R25 2.05946 0.00001 0.00001 0.00014 0.00015 2.05961 R26 2.87936 -0.00014 -0.00001 -0.00062 -0.00064 2.87872 R27 2.05095 -0.00012 0.00005 0.00062 0.00067 2.05163 R28 2.06244 0.00012 -0.00002 0.00004 0.00002 2.06245 R29 2.05945 0.00004 0.00000 0.00012 0.00012 2.05957 R30 2.06018 -0.00005 0.00003 0.00023 0.00027 2.06044 R31 2.06082 -0.00003 0.00004 0.00035 0.00039 2.06121 A1 1.93098 -0.00004 0.00002 0.00012 0.00013 1.93111 A2 1.94224 -0.00003 -0.00008 -0.00140 -0.00148 1.94077 A3 1.93935 0.00005 0.00006 0.00126 0.00132 1.94067 A4 1.88031 0.00005 -0.00003 -0.00010 -0.00013 1.88018 A5 1.87628 0.00000 0.00001 0.00021 0.00022 1.87649 A6 1.89228 -0.00003 0.00002 -0.00008 -0.00006 1.89222 A7 2.10562 0.00016 0.00000 0.00070 0.00070 2.10632 A8 2.11251 -0.00020 0.00001 -0.00090 -0.00089 2.11162 A9 2.06487 0.00005 -0.00001 0.00018 0.00017 2.06504 A10 2.11058 -0.00007 0.00001 -0.00018 -0.00018 2.11040 A11 2.08143 0.00003 0.00000 0.00020 0.00020 2.08163 A12 2.09114 0.00004 -0.00001 -0.00001 -0.00002 2.09112 A13 2.09773 0.00001 0.00000 0.00000 0.00000 2.09773 A14 2.09251 0.00008 0.00000 0.00063 0.00064 2.09314 A15 2.09291 -0.00009 -0.00001 -0.00063 -0.00063 2.09228 A16 2.08691 0.00006 -0.00004 -0.00025 -0.00029 2.08662 A17 2.11456 -0.00005 0.00002 -0.00007 -0.00005 2.11451 A18 2.08166 -0.00001 0.00002 0.00031 0.00033 2.08199 A19 2.09165 -0.00006 0.00005 0.00053 0.00057 2.09222 A20 2.06587 0.00019 0.00010 0.00297 0.00307 2.06895 A21 2.12266 -0.00013 -0.00013 -0.00356 -0.00369 2.11897 A22 2.11399 0.00002 -0.00001 -0.00024 -0.00025 2.11374 A23 2.08641 -0.00011 0.00005 0.00023 0.00028 2.08669 A24 2.08268 0.00010 -0.00004 -0.00002 -0.00006 2.08262 A25 2.06460 0.00029 -0.00018 -0.00265 -0.00284 2.06175 A26 2.08952 -0.00022 0.00012 0.00112 0.00123 2.09075 A27 2.12882 -0.00007 0.00004 0.00148 0.00150 2.13032 A28 2.03163 -0.00011 -0.00011 -0.00141 -0.00154 2.03009 A29 2.16728 -0.00009 -0.00016 -0.00432 -0.00450 2.16277 A30 2.04289 0.00018 0.00008 0.00217 0.00221 2.04510 A31 1.94854 -0.00030 0.00003 -0.00140 -0.00137 1.94717 A32 1.90066 0.00003 0.00005 -0.00015 -0.00010 1.90055 A33 1.87558 0.00017 -0.00007 0.00109 0.00103 1.87661 A34 1.92002 0.00006 0.00008 0.00072 0.00080 1.92082 A35 1.92953 0.00007 -0.00006 -0.00025 -0.00032 1.92921 A36 1.88790 -0.00003 -0.00002 0.00003 0.00000 1.88790 A37 1.93033 0.00019 -0.00009 -0.00011 -0.00020 1.93012 A38 1.91558 -0.00016 0.00010 0.00031 0.00041 1.91599 A39 1.92938 0.00002 -0.00007 -0.00067 -0.00074 1.92864 A40 1.90078 -0.00004 0.00003 -0.00013 -0.00009 1.90069 A41 1.89275 -0.00005 -0.00001 -0.00012 -0.00013 1.89262 A42 1.89432 0.00004 0.00005 0.00073 0.00078 1.89510 A43 1.96017 -0.00016 -0.00004 -0.00091 -0.00095 1.95922 A44 1.91272 -0.00005 0.00005 -0.00155 -0.00150 1.91122 A45 1.87496 0.00024 -0.00019 0.00033 0.00014 1.87510 A46 1.91400 0.00008 0.00017 0.00218 0.00235 1.91635 A47 1.93140 -0.00009 0.00003 0.00016 0.00019 1.93159 A48 1.86799 -0.00002 -0.00003 -0.00025 -0.00028 1.86771 A49 1.93245 -0.00006 0.00004 0.00037 0.00040 1.93285 A50 1.94059 0.00001 -0.00011 -0.00171 -0.00181 1.93877 A51 1.91848 -0.00007 0.00004 0.00018 0.00022 1.91870 A52 1.88953 0.00001 0.00002 -0.00001 0.00001 1.88955 A53 1.89272 0.00009 -0.00002 0.00061 0.00059 1.89331 A54 1.88876 0.00003 0.00003 0.00062 0.00065 1.88941 D1 1.37657 0.00001 -0.00023 -0.00135 -0.00158 1.37499 D2 -1.74371 0.00002 -0.00022 -0.00070 -0.00092 -1.74463 D3 -2.81684 0.00002 -0.00031 -0.00232 -0.00262 -2.81946 D4 0.34607 0.00003 -0.00030 -0.00166 -0.00196 0.34410 D5 -0.70626 0.00000 -0.00029 -0.00251 -0.00281 -0.70907 D6 2.45664 0.00000 -0.00029 -0.00185 -0.00214 2.45450 D7 -3.09565 -0.00002 0.00004 -0.00012 -0.00008 -3.09573 D8 0.03612 0.00000 0.00006 0.00111 0.00117 0.03729 D9 0.02520 -0.00003 0.00004 -0.00077 -0.00074 0.02446 D10 -3.12622 -0.00001 0.00005 0.00046 0.00052 -3.12570 D11 3.10253 0.00000 -0.00007 -0.00192 -0.00199 3.10054 D12 -0.02345 0.00005 -0.00009 0.00047 0.00038 -0.02307 D13 -0.01824 0.00001 -0.00006 -0.00129 -0.00135 -0.01959 D14 3.13897 0.00005 -0.00008 0.00111 0.00102 3.13999 D15 -0.00283 0.00002 0.00003 0.00146 0.00149 -0.00134 D16 3.13010 0.00002 0.00008 0.00240 0.00248 3.13258 D17 -3.13455 0.00000 0.00001 0.00022 0.00023 -3.13432 D18 -0.00162 0.00000 0.00007 0.00116 0.00122 -0.00040 D19 -0.02691 0.00001 -0.00007 -0.00008 -0.00015 -0.02707 D20 3.10345 -0.00003 0.00001 -0.00101 -0.00100 3.10245 D21 3.12334 0.00001 -0.00013 -0.00102 -0.00115 3.12219 D22 -0.02948 -0.00002 -0.00004 -0.00195 -0.00199 -0.03147 D23 0.03371 -0.00003 0.00005 -0.00194 -0.00189 0.03182 D24 3.09344 -0.00011 0.00022 -0.00290 -0.00268 3.09076 D25 -3.09686 0.00001 -0.00004 -0.00102 -0.00106 -3.09792 D26 -0.03713 -0.00008 0.00014 -0.00199 -0.00185 -0.03898 D27 -0.01106 0.00002 0.00002 0.00265 0.00267 -0.00840 D28 3.11495 -0.00003 0.00004 0.00026 0.00030 3.11525 D29 -3.06805 0.00009 -0.00017 0.00332 0.00315 -3.06491 D30 0.05796 0.00004 -0.00015 0.00094 0.00079 0.05874 D31 2.23427 -0.00002 0.00036 -0.01043 -0.01007 2.22419 D32 -0.93081 0.00003 -0.00217 -0.01261 -0.01478 -0.94558 D33 -0.99072 -0.00010 0.00055 -0.01121 -0.01066 -1.00138 D34 2.12739 -0.00005 -0.00198 -0.01338 -0.01536 2.11203 D35 3.10771 -0.00003 -0.00103 0.00198 0.00093 3.10864 D36 -0.34888 -0.00004 -0.00170 -0.01077 -0.01246 -0.36134 D37 -0.00985 -0.00007 0.00156 0.00421 0.00575 -0.00409 D38 2.81675 -0.00009 0.00088 -0.00854 -0.00764 2.80911 D39 -1.41803 0.00004 -0.00037 -0.00540 -0.00578 -1.42381 D40 0.70541 -0.00005 -0.00022 -0.00549 -0.00573 0.69968 D41 2.74658 0.00002 -0.00026 -0.00495 -0.00522 2.74135 D42 2.01548 0.00010 0.00029 0.00758 0.00788 2.02336 D43 -2.14426 0.00000 0.00044 0.00748 0.00793 -2.13633 D44 -0.10310 0.00008 0.00040 0.00803 0.00844 -0.09466 D45 -1.49258 0.00009 0.00059 0.01915 0.01974 -1.47284 D46 0.63932 0.00005 0.00082 0.02022 0.02104 0.66035 D47 2.66294 0.00013 0.00071 0.01930 0.02000 2.68294 D48 1.33217 0.00003 -0.00011 0.00573 0.00561 1.33778 D49 -2.81912 -0.00001 0.00011 0.00679 0.00691 -2.81222 D50 -0.79550 0.00007 0.00000 0.00587 0.00587 -0.78963 D51 -1.03940 -0.00002 -0.00049 -0.00814 -0.00863 -1.04803 D52 1.05823 -0.00006 -0.00044 -0.00817 -0.00862 1.04961 D53 -3.13594 -0.00009 -0.00037 -0.00749 -0.00786 3.13939 D54 3.13157 0.00009 -0.00062 -0.00752 -0.00814 3.12344 D55 -1.05399 0.00006 -0.00057 -0.00755 -0.00812 -1.06211 D56 1.03503 0.00003 -0.00049 -0.00687 -0.00736 1.02766 D57 1.04760 0.00004 -0.00060 -0.00785 -0.00845 1.03915 D58 -3.13796 0.00001 -0.00055 -0.00788 -0.00843 3.13679 D59 -1.04894 -0.00003 -0.00047 -0.00720 -0.00767 -1.05662 D60 -3.08922 -0.00005 0.00041 0.00885 0.00926 -3.07996 D61 -0.98793 -0.00008 0.00039 0.00795 0.00834 -0.97959 D62 1.10314 -0.00008 0.00038 0.00775 0.00813 1.11127 D63 1.06279 0.00006 0.00025 0.00990 0.01016 1.07295 D64 -3.11910 0.00003 0.00023 0.00900 0.00924 -3.10986 D65 -1.02802 0.00003 0.00022 0.00880 0.00903 -1.01900 D66 -0.99401 0.00009 0.00016 0.00877 0.00893 -0.98508 D67 1.10728 0.00006 0.00014 0.00787 0.00801 1.11530 D68 -3.08483 0.00006 0.00013 0.00767 0.00780 -3.07703 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.074414 0.001800 NO RMS Displacement 0.018561 0.001200 NO Predicted change in Energy=-7.437146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021004 -0.037265 0.020111 2 6 0 -0.035766 0.002046 1.523069 3 6 0 1.154570 0.070302 2.244331 4 6 0 1.149507 0.052324 3.630281 5 6 0 -0.049932 -0.032914 4.322636 6 6 0 -1.245591 -0.067385 3.618915 7 6 0 -1.231572 -0.054749 2.228478 8 1 0 -2.170050 -0.106824 1.687303 9 6 0 -2.526567 -0.226662 4.387539 10 7 0 -3.524813 0.675633 4.167362 11 6 0 -4.770031 0.458387 4.904953 12 6 0 -5.646872 -0.583224 4.227063 13 1 0 -5.908967 -0.265401 3.217290 14 1 0 -5.116011 -1.531721 4.171512 15 1 0 -6.567335 -0.732920 4.791177 16 1 0 -4.528581 0.140761 5.919381 17 1 0 -5.288401 1.415409 4.962784 18 6 0 -3.313174 1.999515 3.592766 19 6 0 -2.901400 3.024603 4.641688 20 1 0 -2.810464 4.015869 4.197887 21 1 0 -3.633845 3.076967 5.447681 22 1 0 -1.938078 2.749135 5.072791 23 1 0 -2.554986 1.941374 2.817873 24 1 0 -4.243922 2.297815 3.107083 25 8 0 -2.657974 -1.161593 5.158530 26 1 0 -0.070044 -0.084261 5.402972 27 1 0 2.083512 0.097698 4.174004 28 1 0 2.094985 0.130173 1.709913 29 1 0 0.222597 -1.039764 -0.336252 30 1 0 -0.992452 0.233534 -0.390373 31 1 0 0.726044 0.645158 -0.384488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503545 0.000000 3 C 2.518075 1.393476 0.000000 4 C 3.796242 2.418210 1.386076 0.000000 5 C 4.302624 2.799820 2.404335 1.387542 0.000000 6 C 3.801567 2.420964 2.769334 2.398114 1.387808 7 C 2.518465 1.389525 2.389470 2.765150 2.404631 8 H 2.720803 2.143361 3.375612 3.849669 3.383096 9 C 5.038666 3.802840 4.269930 3.763615 2.485050 10 N 5.475819 4.429385 5.095203 4.746181 3.549781 11 C 6.830858 5.835980 6.506183 6.068823 4.781193 12 C 7.046057 6.256088 7.114629 6.852068 5.624741 13 H 6.703888 6.118530 7.138130 7.077681 5.966920 14 H 6.739928 5.930901 6.752829 6.485279 5.285302 15 H 8.130280 7.340442 8.170643 7.843081 6.571612 16 H 7.426394 6.287463 6.768247 6.122784 4.757947 17 H 7.367886 6.435791 7.121178 6.714180 5.472567 18 C 5.267895 4.360611 5.049839 4.869135 3.913084 19 C 6.247455 5.203220 5.561125 5.125157 4.192980 20 H 6.454672 5.564565 5.924979 5.631450 4.901912 21 H 7.225620 6.148487 6.498492 5.944061 4.876630 22 H 6.080195 4.875020 4.974013 4.345895 3.444942 23 H 4.261872 3.432781 4.194123 4.236954 3.526673 24 H 5.728441 5.048588 5.903378 5.865581 4.949689 25 O 5.883968 4.631048 4.954353 4.278557 2.962182 26 H 5.383290 3.881014 3.391251 2.156013 1.081743 27 H 4.658544 3.395282 2.141803 1.081693 2.142600 28 H 2.713094 2.142761 1.083314 2.141916 3.384315 29 H 1.091486 2.146903 2.959769 4.217251 4.774228 30 H 1.088826 2.151767 3.402649 4.559220 4.813709 31 H 1.089716 2.152376 2.724845 4.080336 4.818602 6 7 8 9 10 6 C 0.000000 7 C 1.390566 0.000000 8 H 2.141800 1.084584 0.000000 9 C 1.502349 2.523512 2.726305 0.000000 10 N 2.459212 3.090580 2.932288 1.363491 0.000000 11 C 3.788405 4.466265 4.175241 2.402112 1.463491 12 C 4.472942 4.875295 4.331931 3.144708 2.468080 13 H 4.684826 4.785410 4.042958 3.579331 2.733564 14 H 4.174901 4.587559 4.108565 2.907759 2.721092 15 H 5.489817 5.957995 5.418684 4.092312 3.410294 16 H 4.014162 4.952904 4.851231 2.547469 2.088830 17 H 4.510984 5.108390 4.771800 3.264204 2.071282 18 C 2.923638 3.227127 3.061729 2.491241 1.458635 19 C 3.653514 4.253742 4.366818 3.282654 2.476145 20 H 4.411009 4.789719 4.869267 4.256247 3.415905 21 H 4.351447 5.093312 5.140006 3.641968 2.723511 22 H 3.244392 4.055988 4.435295 3.109865 2.763502 23 H 2.528102 2.466439 2.370966 2.676759 2.088967 24 H 3.853068 3.921831 3.478363 3.310870 2.067071 25 O 2.358502 3.441647 3.660604 1.218930 2.260359 26 H 2.136599 3.380449 4.268106 2.661934 3.746945 27 H 3.379098 3.846829 4.931359 4.626407 5.638028 28 H 3.852631 3.371808 4.271675 5.353108 6.157817 29 H 4.329485 3.108488 3.269543 5.525689 6.104769 30 H 4.028527 2.645499 2.412327 5.039220 5.232710 31 H 4.519103 3.339119 3.639389 5.840530 6.228165 11 12 13 14 15 11 C 0.000000 12 C 1.520967 0.000000 13 H 2.160845 1.090572 0.000000 14 H 2.148993 1.088368 1.772818 0.000000 15 H 2.159272 1.089901 1.768938 1.768731 0.000000 16 H 1.090068 2.153757 3.061328 2.489441 2.488509 17 H 1.089927 2.159704 2.501394 3.056371 2.506080 18 C 2.493862 3.538223 3.465396 4.006844 4.414969 19 C 3.185366 4.552577 4.679584 5.087795 5.251705 20 H 4.122563 5.403492 5.375088 6.007662 6.084165 21 H 2.905587 4.351918 4.617602 5.006539 4.852999 22 H 3.646321 5.057176 5.319612 5.407152 5.799485 23 H 3.385495 4.233104 4.034672 4.522563 5.210059 24 H 2.625380 3.394556 3.058528 4.069262 4.173700 25 O 2.673840 3.183654 3.891083 2.674537 3.949912 26 H 4.757349 5.721253 6.237230 5.391977 6.558189 27 H 6.901843 7.760497 8.057721 7.381609 8.712518 28 H 7.579213 8.171985 8.154258 7.798707 9.234441 29 H 7.391957 7.448687 7.129052 7.004477 8.513980 30 H 6.508544 6.606924 6.118520 6.397708 7.672145 31 H 7.630197 7.961745 7.604294 7.721757 9.048755 16 17 18 19 20 16 H 0.000000 17 H 1.765540 0.000000 18 C 3.216414 2.473793 0.000000 19 C 3.549192 2.896616 1.523353 0.000000 20 H 4.575143 3.672552 2.164387 1.089879 0.000000 21 H 3.105537 2.394464 2.168973 1.090340 1.766771 22 H 3.772404 3.607713 2.154831 1.090744 1.769501 23 H 4.093487 3.514091 1.085673 2.149346 2.504643 24 H 3.555690 2.305038 1.091404 2.164625 2.489250 25 O 2.402954 3.687601 3.587967 4.225000 5.268036 26 H 4.493981 5.447387 4.258739 4.273309 5.076731 27 H 6.838711 7.530182 5.751431 5.799556 6.269261 28 H 7.848017 8.169908 6.023932 6.475871 6.734396 29 H 7.943568 8.029866 6.097218 7.145511 7.437560 30 H 7.233658 6.964790 4.936581 6.062656 6.217986 31 H 8.222181 8.084562 5.828216 6.639469 6.698263 21 22 23 24 25 21 H 0.000000 22 H 1.767383 0.000000 23 H 3.060947 2.473400 0.000000 24 H 2.541195 3.063432 1.750199 0.000000 25 O 4.359051 3.977360 3.888147 4.323328 0.000000 26 H 4.764036 3.409795 4.118358 5.326035 2.813855 27 H 6.571641 4.900115 5.172417 6.783455 5.003678 28 H 7.448087 5.868008 5.111777 6.843428 6.012674 29 H 8.079202 6.948526 5.152733 6.553303 6.205253 30 H 7.010345 6.088401 3.956144 5.202453 5.959084 31 H 7.677012 6.426986 4.764499 6.294672 6.740992 26 27 28 29 30 26 H 0.000000 27 H 2.486217 0.000000 28 H 4.286260 2.464332 0.000000 29 H 5.825575 5.009913 3.010213 0.000000 30 H 5.874920 5.505774 3.735526 1.760841 0.000000 31 H 5.887317 4.787722 2.554550 1.759190 1.767115 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.396409 -2.070185 0.210593 2 6 0 -2.650682 -0.780138 0.009802 3 6 0 -3.328858 0.436943 -0.014007 4 6 0 -2.653811 1.623800 -0.252521 5 6 0 -1.283559 1.615496 -0.470727 6 6 0 -0.589011 0.415217 -0.416469 7 6 0 -1.274530 -0.771761 -0.182335 8 1 0 -0.726348 -1.707474 -0.166222 9 6 0 0.882024 0.422672 -0.721518 10 7 0 1.729266 -0.143697 0.184304 11 6 0 3.148615 -0.152720 -0.172312 12 6 0 3.482144 -1.302932 -1.109921 13 1 0 3.250513 -2.259739 -0.640650 14 1 0 2.902955 -1.210520 -2.026734 15 1 0 4.541529 -1.291959 -1.365787 16 1 0 3.400466 0.797914 -0.642539 17 1 0 3.718869 -0.235903 0.752800 18 6 0 1.393328 -0.362732 1.586725 19 6 0 1.642445 0.874590 2.439708 20 1 0 1.443023 0.665553 3.490598 21 1 0 2.675100 1.212448 2.348508 22 1 0 0.987906 1.685766 2.118313 23 1 0 0.352833 -0.661874 1.667782 24 1 0 1.995263 -1.201803 1.939992 25 8 0 1.280747 0.900291 -1.769703 26 1 0 -0.746890 2.527848 -0.693818 27 1 0 -3.197511 2.558632 -0.275744 28 1 0 -4.399781 0.449797 0.148866 29 1 0 -3.877020 -2.385303 -0.717337 30 1 0 -2.725251 -2.868249 0.523934 31 1 0 -4.176666 -1.961098 0.963440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1279433 0.4049955 0.3996513 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.7061149931 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.54D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995032 0.099550 0.000379 -0.000001 Ang= 11.43 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -597.458856033 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.000148311 0.000051265 -0.000161774 2 6 0.000459563 -0.000010686 0.000130960 3 6 -0.000110361 0.000073570 -0.000047474 4 6 -0.000267562 0.000037025 0.000271746 5 6 -0.000111870 -0.000034890 -0.000072653 6 6 0.000123765 0.000015487 0.000282084 7 6 0.000163795 -0.000202713 -0.000247619 8 1 0.000001875 0.000108945 0.000078001 9 6 0.000154999 -0.000317467 -0.000496459 10 7 -0.000086991 -0.000132150 0.000391409 11 6 -0.000034923 0.000111580 0.000001178 12 6 0.000001184 0.000355116 0.000003501 13 1 0.000014561 -0.000125834 0.000116397 14 1 -0.000083012 -0.000061113 0.000083177 15 1 0.000001655 -0.000122176 -0.000043264 16 1 -0.000038742 -0.000009328 -0.000294245 17 1 0.000106845 -0.000001944 0.000062834 18 6 -0.000017994 0.000012342 -0.000081162 19 6 0.000020926 -0.000002783 -0.000032375 20 1 0.000073754 -0.000036358 -0.000003424 21 1 0.000128761 0.000023455 -0.000054360 22 1 -0.000187738 0.000058008 -0.000036387 23 1 -0.000195938 0.000096771 0.000213836 24 1 -0.000023333 -0.000023627 0.000058688 25 8 -0.000014072 0.000242411 0.000031818 26 1 0.000067288 -0.000004743 -0.000097079 27 1 0.000010831 -0.000079337 -0.000103073 28 1 -0.000084058 -0.000036014 -0.000012171 29 1 0.000016474 0.000070845 0.000026829 30 1 0.000107700 0.000020533 -0.000131439 31 1 -0.000049073 -0.000076191 0.000162500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496459 RMS 0.000143190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825850 RMS 0.000165828 Search for a local minimum. Step number 9 out of a maximum of 163 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 1 3 2 4 5 6 7 8 9 DE= -1.94D-05 DEPred=-7.44D-06 R= 2.61D+00 TightC=F SS= 1.41D+00 RLast= 6.34D-02 DXNew= 1.1392D-01 1.9031D-01 Trust test= 2.61D+00 RLast= 6.34D-02 DXMaxT set to 1.14D-01 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00265 0.00344 0.00493 0.00632 0.00776 Eigenvalues --- 0.01018 0.01144 0.01485 0.01789 0.02075 Eigenvalues --- 0.02109 0.02113 0.02130 0.02145 0.02163 Eigenvalues --- 0.02250 0.03956 0.04290 0.04766 0.05091 Eigenvalues --- 0.05397 0.05489 0.05515 0.05621 0.05736 Eigenvalues --- 0.05964 0.07090 0.07355 0.09331 0.09610 Eigenvalues --- 0.12817 0.13244 0.15689 0.15856 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16013 0.16230 0.16552 0.17338 Eigenvalues --- 0.21940 0.22057 0.22824 0.23427 0.23501 Eigenvalues --- 0.24566 0.24865 0.25468 0.26002 0.27829 Eigenvalues --- 0.29226 0.29688 0.31206 0.31741 0.33874 Eigenvalues --- 0.34031 0.34035 0.34109 0.34130 0.34149 Eigenvalues --- 0.34190 0.34213 0.34242 0.34282 0.34422 Eigenvalues --- 0.34519 0.35041 0.35064 0.35179 0.35363 Eigenvalues --- 0.35423 0.35643 0.36721 0.41605 0.42046 Eigenvalues --- 0.43480 0.45916 0.46356 0.46620 0.48480 Eigenvalues --- 0.56796 0.90595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.12780135D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.37556 0.27794 0.13256 0.12179 0.09216 Iteration 1 RMS(Cart)= 0.01454031 RMS(Int)= 0.00003495 Iteration 2 RMS(Cart)= 0.00007574 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84129 0.00010 0.00044 -0.00020 0.00024 2.84153 R2 2.06261 -0.00007 -0.00018 0.00002 -0.00016 2.06245 R3 2.05758 -0.00004 -0.00027 0.00010 -0.00017 2.05741 R4 2.05926 -0.00015 -0.00030 0.00001 -0.00029 2.05897 R5 2.63329 -0.00027 -0.00036 -0.00015 -0.00050 2.63278 R6 2.62582 0.00016 0.00043 -0.00014 0.00029 2.62612 R7 2.61930 -0.00006 0.00014 -0.00014 0.00000 2.61930 R8 2.04717 -0.00007 -0.00006 -0.00005 -0.00011 2.04705 R9 2.62207 -0.00028 -0.00048 -0.00010 -0.00058 2.62149 R10 2.04410 -0.00005 -0.00003 -0.00005 -0.00008 2.04402 R11 2.62258 -0.00018 0.00059 -0.00047 0.00012 2.62270 R12 2.04420 -0.00010 -0.00024 0.00000 -0.00024 2.04396 R13 2.62779 0.00027 0.00019 0.00009 0.00027 2.62806 R14 2.83903 0.00011 0.00046 -0.00024 0.00022 2.83925 R15 2.04957 -0.00005 -0.00007 -0.00004 -0.00011 2.04946 R16 2.57662 0.00025 -0.00052 0.00044 -0.00008 2.57655 R17 2.30344 -0.00016 0.00013 -0.00009 0.00005 2.30349 R18 2.76560 -0.00002 -0.00016 -0.00009 -0.00025 2.76535 R19 2.75642 0.00007 -0.00022 0.00008 -0.00014 2.75628 R20 2.87421 -0.00007 0.00022 -0.00028 -0.00006 2.87415 R21 2.05993 -0.00028 -0.00046 -0.00011 -0.00057 2.05936 R22 2.05966 -0.00005 -0.00027 0.00008 -0.00020 2.05947 R23 2.06088 -0.00016 -0.00025 -0.00004 -0.00029 2.06059 R24 2.05672 0.00001 0.00006 0.00000 0.00006 2.05678 R25 2.05961 -0.00001 -0.00014 0.00007 -0.00007 2.05954 R26 2.87872 -0.00007 0.00057 -0.00045 0.00012 2.87884 R27 2.05163 -0.00029 -0.00067 -0.00005 -0.00072 2.05091 R28 2.06245 -0.00001 0.00007 -0.00001 0.00005 2.06251 R29 2.05957 -0.00002 -0.00009 0.00002 -0.00007 2.05951 R30 2.06044 -0.00013 -0.00028 -0.00001 -0.00029 2.06015 R31 2.06121 -0.00020 -0.00037 -0.00004 -0.00041 2.06080 A1 1.93111 -0.00002 -0.00026 0.00017 -0.00009 1.93102 A2 1.94077 0.00028 0.00134 0.00002 0.00136 1.94212 A3 1.94067 -0.00023 -0.00119 0.00003 -0.00116 1.93952 A4 1.88018 -0.00005 0.00025 -0.00006 0.00019 1.88036 A5 1.87649 0.00004 -0.00016 -0.00005 -0.00021 1.87628 A6 1.89222 -0.00003 0.00002 -0.00011 -0.00010 1.89212 A7 2.10632 -0.00013 -0.00055 0.00016 -0.00039 2.10593 A8 2.11162 0.00017 0.00068 -0.00020 0.00048 2.11211 A9 2.06504 -0.00004 -0.00013 0.00004 -0.00008 2.06496 A10 2.11040 0.00006 0.00013 -0.00006 0.00007 2.11047 A11 2.08163 -0.00009 -0.00018 -0.00003 -0.00021 2.08142 A12 2.09112 0.00003 0.00004 0.00009 0.00014 2.09126 A13 2.09773 0.00005 -0.00001 0.00005 0.00004 2.09778 A14 2.09314 -0.00012 -0.00045 0.00000 -0.00044 2.09270 A15 2.09228 0.00007 0.00045 -0.00005 0.00039 2.09268 A16 2.08662 0.00009 0.00032 0.00000 0.00031 2.08694 A17 2.11451 -0.00012 -0.00006 -0.00013 -0.00019 2.11432 A18 2.08199 0.00002 -0.00025 0.00013 -0.00012 2.08187 A19 2.09222 -0.00009 -0.00056 0.00007 -0.00049 2.09173 A20 2.06895 -0.00060 -0.00251 0.00010 -0.00241 2.06654 A21 2.11897 0.00070 0.00306 -0.00021 0.00285 2.12181 A22 2.11374 -0.00006 0.00024 -0.00010 0.00014 2.11389 A23 2.08669 0.00010 -0.00039 0.00023 -0.00016 2.08653 A24 2.08262 -0.00003 0.00018 -0.00013 0.00005 2.08266 A25 2.06175 0.00083 0.00265 0.00028 0.00295 2.06470 A26 2.09075 -0.00030 -0.00126 0.00001 -0.00124 2.08951 A27 2.13032 -0.00052 -0.00129 -0.00028 -0.00157 2.12875 A28 2.03009 -0.00001 0.00130 -0.00077 0.00056 2.03064 A29 2.16277 0.00037 0.00371 -0.00089 0.00285 2.16562 A30 2.04510 -0.00037 -0.00187 0.00018 -0.00165 2.04345 A31 1.94717 0.00036 0.00091 0.00009 0.00101 1.94817 A32 1.90055 -0.00010 -0.00005 -0.00040 -0.00045 1.90010 A33 1.87661 -0.00017 -0.00053 0.00015 -0.00038 1.87623 A34 1.92082 -0.00018 -0.00085 -0.00010 -0.00095 1.91986 A35 1.92921 0.00003 0.00046 0.00023 0.00070 1.92991 A36 1.88790 0.00005 0.00003 0.00003 0.00005 1.88796 A37 1.93012 0.00012 0.00048 0.00027 0.00074 1.93087 A38 1.91599 0.00000 -0.00079 0.00032 -0.00047 1.91552 A39 1.92864 0.00012 0.00088 -0.00031 0.00058 1.92921 A40 1.90069 -0.00004 -0.00002 -0.00005 -0.00007 1.90062 A41 1.89262 -0.00008 0.00015 -0.00006 0.00009 1.89271 A42 1.89510 -0.00013 -0.00072 -0.00018 -0.00090 1.89420 A43 1.95922 0.00034 0.00063 0.00025 0.00089 1.96010 A44 1.91122 -0.00005 0.00101 -0.00035 0.00066 1.91188 A45 1.87510 -0.00013 0.00063 -0.00044 0.00019 1.87529 A46 1.91635 -0.00017 -0.00221 0.00061 -0.00161 1.91475 A47 1.93159 -0.00006 -0.00020 -0.00006 -0.00026 1.93133 A48 1.86771 0.00006 0.00020 -0.00005 0.00015 1.86787 A49 1.93285 -0.00003 -0.00025 -0.00020 -0.00045 1.93240 A50 1.93877 0.00009 0.00157 -0.00039 0.00119 1.93996 A51 1.91870 0.00002 -0.00044 0.00036 -0.00008 1.91862 A52 1.88955 0.00000 -0.00002 0.00003 0.00001 1.88956 A53 1.89331 -0.00002 -0.00034 0.00006 -0.00029 1.89303 A54 1.88941 -0.00006 -0.00056 0.00015 -0.00041 1.88900 D1 1.37499 -0.00005 0.00187 -0.00020 0.00166 1.37665 D2 -1.74463 -0.00007 0.00145 -0.00049 0.00095 -1.74368 D3 -2.81946 0.00006 0.00289 -0.00016 0.00273 -2.81673 D4 0.34410 0.00004 0.00247 -0.00045 0.00202 0.34613 D5 -0.70907 0.00006 0.00301 -0.00027 0.00274 -0.70633 D6 2.45450 0.00004 0.00259 -0.00056 0.00203 2.45653 D7 -3.09573 -0.00004 -0.00015 -0.00060 -0.00076 -3.09649 D8 0.03729 -0.00005 -0.00104 -0.00043 -0.00148 0.03581 D9 0.02446 -0.00002 0.00026 -0.00032 -0.00006 0.02440 D10 -3.12570 -0.00003 -0.00063 -0.00015 -0.00078 -3.12648 D11 3.10054 0.00007 0.00178 0.00047 0.00224 3.10278 D12 -0.02307 -0.00002 -0.00003 0.00012 0.00009 -0.02298 D13 -0.01959 0.00005 0.00137 0.00018 0.00155 -0.01803 D14 3.13999 -0.00004 -0.00043 -0.00017 -0.00060 3.13939 D15 -0.00134 -0.00002 -0.00110 0.00019 -0.00092 -0.00226 D16 3.13258 -0.00003 -0.00208 0.00037 -0.00172 3.13086 D17 -3.13432 -0.00001 -0.00021 0.00001 -0.00019 -3.13451 D18 -0.00040 -0.00002 -0.00118 0.00019 -0.00099 -0.00139 D19 -0.02707 0.00003 0.00030 0.00010 0.00040 -0.02667 D20 3.10245 0.00002 0.00056 -0.00018 0.00039 3.10284 D21 3.12219 0.00004 0.00128 -0.00008 0.00120 3.12339 D22 -0.03147 0.00003 0.00154 -0.00035 0.00119 -0.03029 D23 0.03182 0.00000 0.00130 -0.00024 0.00106 0.03289 D24 3.09076 0.00003 0.00116 -0.00071 0.00044 3.09121 D25 -3.09792 0.00001 0.00104 0.00003 0.00108 -3.09684 D26 -0.03898 0.00004 0.00090 -0.00044 0.00046 -0.03853 D27 -0.00840 -0.00004 -0.00216 0.00009 -0.00207 -0.01046 D28 3.11525 0.00005 -0.00037 0.00045 0.00008 3.11533 D29 -3.06491 -0.00001 -0.00174 0.00057 -0.00117 -3.06607 D30 0.05874 0.00008 0.00006 0.00092 0.00098 0.05972 D31 2.22419 -0.00009 0.00757 -0.00144 0.00613 2.23033 D32 -0.94558 0.00024 0.01333 -0.00106 0.01227 -0.93331 D33 -1.00138 -0.00010 0.00724 -0.00191 0.00533 -0.99604 D34 2.11203 0.00023 0.01300 -0.00153 0.01147 2.12350 D35 3.10864 0.00046 0.00028 0.00499 0.00529 3.11392 D36 -0.36134 0.00037 0.01137 -0.00017 0.01118 -0.35016 D37 -0.00409 0.00012 -0.00561 0.00459 -0.00101 -0.00510 D38 2.80911 0.00002 0.00548 -0.00057 0.00489 2.81400 D39 -1.42381 0.00010 0.00756 -0.00388 0.00368 -1.42013 D40 0.69968 0.00004 0.00705 -0.00422 0.00283 0.70252 D41 2.74135 -0.00005 0.00677 -0.00433 0.00245 2.74381 D42 2.02336 0.00005 -0.00374 0.00111 -0.00263 2.02073 D43 -2.13633 -0.00001 -0.00425 0.00077 -0.00348 -2.13981 D44 -0.09466 -0.00010 -0.00452 0.00067 -0.00386 -0.09852 D45 -1.47284 0.00007 -0.01409 0.00640 -0.00769 -1.48053 D46 0.66035 0.00005 -0.01577 0.00710 -0.00867 0.65168 D47 2.68294 0.00002 -0.01466 0.00661 -0.00804 2.67490 D48 1.33778 0.00003 -0.00239 0.00103 -0.00136 1.33642 D49 -2.81222 0.00001 -0.00407 0.00173 -0.00234 -2.81456 D50 -0.78963 -0.00002 -0.00296 0.00125 -0.00172 -0.79134 D51 -1.04803 0.00001 0.00801 -0.00202 0.00599 -1.04204 D52 1.04961 0.00004 0.00778 -0.00171 0.00607 1.05568 D53 3.13939 -0.00005 0.00694 -0.00192 0.00502 -3.13878 D54 3.12344 0.00002 0.00804 -0.00151 0.00654 3.12997 D55 -1.06211 0.00005 0.00782 -0.00120 0.00662 -1.05549 D56 1.02766 -0.00004 0.00697 -0.00140 0.00557 1.03323 D57 1.03915 0.00005 0.00826 -0.00162 0.00664 1.04579 D58 3.13679 0.00008 0.00803 -0.00131 0.00672 -3.13968 D59 -1.05662 -0.00001 0.00718 -0.00152 0.00567 -1.05095 D60 -3.07996 -0.00003 -0.00778 0.00173 -0.00605 -3.08601 D61 -0.97959 0.00000 -0.00693 0.00138 -0.00555 -0.98514 D62 1.11127 0.00000 -0.00691 0.00156 -0.00536 1.10592 D63 1.07295 -0.00008 -0.00793 0.00157 -0.00636 1.06659 D64 -3.10986 -0.00004 -0.00708 0.00122 -0.00586 -3.11572 D65 -1.01900 -0.00004 -0.00706 0.00140 -0.00567 -1.02466 D66 -0.98508 -0.00001 -0.00669 0.00129 -0.00540 -0.99048 D67 1.11530 0.00002 -0.00584 0.00094 -0.00490 1.11040 D68 -3.07703 0.00002 -0.00582 0.00112 -0.00470 -3.08173 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.052749 0.001800 NO RMS Displacement 0.014545 0.001200 NO Predicted change in Energy=-9.981344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012578 -0.020080 0.019787 2 6 0 -0.030995 0.006631 1.523108 3 6 0 1.157844 0.063477 2.247307 4 6 0 1.149749 0.034767 3.633062 5 6 0 -0.051326 -0.048885 4.322151 6 6 0 -1.245961 -0.071484 3.616086 7 6 0 -1.228680 -0.049893 2.225651 8 1 0 -2.166146 -0.092627 1.682023 9 6 0 -2.527436 -0.228874 4.384494 10 7 0 -3.525743 0.674288 4.168445 11 6 0 -4.767573 0.460026 4.912331 12 6 0 -5.648052 -0.584680 4.244057 13 1 0 -5.910594 -0.275319 3.231940 14 1 0 -5.119594 -1.534979 4.196286 15 1 0 -6.568118 -0.728101 4.810371 16 1 0 -4.521228 0.146313 5.926475 17 1 0 -5.285019 1.417500 4.968977 18 6 0 -3.320678 1.995260 3.585027 19 6 0 -2.909146 3.029269 4.625345 20 1 0 -2.817588 4.016388 4.172603 21 1 0 -3.641054 3.089494 5.431067 22 1 0 -1.946100 2.757479 5.058843 23 1 0 -2.564387 1.935928 2.808905 24 1 0 -4.253856 2.287266 3.100120 25 8 0 -2.657324 -1.161599 5.158449 26 1 0 -0.073773 -0.108128 5.401910 27 1 0 2.083093 0.069784 4.178600 28 1 0 2.099583 0.122230 1.715220 29 1 0 0.225802 -1.020965 -0.344299 30 1 0 -0.980368 0.260966 -0.392206 31 1 0 0.740629 0.660565 -0.375872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503671 0.000000 3 C 2.517680 1.393210 0.000000 4 C 3.796019 2.418026 1.386076 0.000000 5 C 4.302635 2.799667 2.404100 1.387235 0.000000 6 C 3.802268 2.421322 2.769485 2.398125 1.387873 7 C 2.519053 1.389680 2.389313 2.764940 2.404470 8 H 2.721424 2.143356 3.375326 3.849407 3.382995 9 C 5.041703 3.804630 4.270167 3.762425 2.483426 10 N 5.480496 4.433603 5.099005 4.749299 3.552208 11 C 6.839405 5.841881 6.509237 6.068943 4.780198 12 C 7.065536 6.269334 7.122313 6.853256 5.622857 13 H 6.720838 6.129379 7.144725 7.078523 5.964131 14 H 6.769023 5.951158 6.764599 6.487370 5.283148 15 H 8.150221 7.353904 8.178409 7.844328 6.570257 16 H 7.432670 6.290576 6.767201 6.118183 4.753103 17 H 7.372907 6.439669 7.123998 6.715866 5.473592 18 C 5.264604 4.362128 5.057513 4.881654 3.925626 19 C 6.236971 5.200382 5.566992 5.140651 4.211187 20 H 6.434830 5.555455 5.927591 5.646607 4.919453 21 H 7.219227 6.148879 6.505577 5.959528 4.895433 22 H 6.070044 4.871983 4.979644 4.362373 3.465338 23 H 4.256393 3.434172 4.204339 4.253052 3.541874 24 H 5.727193 5.051813 5.912616 5.878496 4.961070 25 O 5.890975 4.634443 4.952884 4.272224 2.954446 26 H 5.383191 3.880735 3.390848 2.155516 1.081616 27 H 4.657857 3.394848 2.141499 1.081651 2.142529 28 H 2.712189 2.142343 1.083255 2.141950 3.384047 29 H 1.091400 2.146883 2.959922 4.217540 4.774673 30 H 1.088734 2.152771 3.402643 4.559752 4.815006 31 H 1.089561 2.151548 2.722434 4.078057 4.816839 6 7 8 9 10 6 C 0.000000 7 C 1.390710 0.000000 8 H 2.141912 1.084527 0.000000 9 C 1.502465 2.525748 2.729916 0.000000 10 N 2.461439 3.094412 2.935806 1.363450 0.000000 11 C 3.790053 4.472363 4.184225 2.402376 1.463358 12 C 4.476173 4.887823 4.350840 3.143973 2.468788 13 H 4.684860 4.794137 4.056662 3.574394 2.732455 14 H 4.181325 4.607395 4.138206 2.908713 2.724334 15 H 5.493889 5.970791 5.437623 4.093618 3.410984 16 H 4.014064 4.957365 4.859926 2.548270 2.088162 17 H 4.512358 5.112041 4.776182 3.264419 2.070813 18 C 2.928625 3.225989 3.051825 2.493020 1.458559 19 C 3.660527 4.250145 4.354472 3.289257 2.476870 20 H 4.414795 4.780156 4.848853 4.260438 3.416304 21 H 4.361469 5.094113 5.133866 3.653358 2.727771 22 H 3.251888 4.052531 4.424301 3.116248 2.761841 23 H 2.533671 2.463287 2.354463 2.677725 2.089088 24 H 3.857117 3.921568 3.468923 3.310755 2.067163 25 O 2.357791 3.446479 3.670080 1.218955 2.259367 26 H 2.136477 3.380211 4.268000 2.658981 3.748294 27 H 3.379198 3.846579 4.931055 4.624777 5.641327 28 H 3.852724 3.371573 4.271266 5.353280 6.161767 29 H 4.330387 3.108560 3.269436 5.528943 6.108423 30 H 4.030814 2.647917 2.415269 5.044821 5.239208 31 H 4.518646 3.339289 3.640271 5.842297 6.233212 11 12 13 14 15 11 C 0.000000 12 C 1.520935 0.000000 13 H 2.161236 1.090419 0.000000 14 H 2.148647 1.088402 1.772678 0.000000 15 H 2.159630 1.089863 1.768840 1.768156 0.000000 16 H 1.089766 2.152816 3.060822 2.485627 2.489989 17 H 1.089824 2.160099 2.504851 3.056395 2.505016 18 C 2.492426 3.536535 3.462350 4.009030 4.411806 19 C 3.183885 4.550562 4.676598 5.089453 5.247870 20 H 4.122784 5.402449 5.373107 6.009781 6.081398 21 H 2.907273 4.351619 4.616161 5.009642 4.850464 22 H 3.641492 5.053549 5.315323 5.407427 5.794313 23 H 3.384777 4.233452 4.033073 4.527815 5.208914 24 H 2.624275 3.391231 3.054341 4.069477 4.168118 25 O 2.672713 3.180158 3.883387 2.669821 3.950112 26 H 4.753340 5.713170 6.229382 5.380496 6.550633 27 H 6.900889 7.759073 8.056940 7.379313 8.710867 28 H 7.582444 8.180501 8.162194 7.811437 9.242947 29 H 7.399952 7.466292 7.141486 7.032381 8.533097 30 H 6.520786 6.633048 6.142407 6.435283 7.698572 31 H 7.638429 7.981831 7.624365 7.750306 9.068809 16 17 18 19 20 16 H 0.000000 17 H 1.765247 0.000000 18 C 3.215946 2.471389 0.000000 19 C 3.550096 2.891480 1.523416 0.000000 20 H 4.577765 3.671055 2.164094 1.089844 0.000000 21 H 3.111664 2.389919 2.169760 1.090186 1.766624 22 H 3.768588 3.598889 2.154664 1.090527 1.769114 23 H 4.092822 3.512338 1.085293 2.147954 2.500419 24 H 3.555763 2.304868 1.091432 2.164514 2.490571 25 O 2.403048 3.686792 3.589074 4.232137 5.273435 26 H 4.485506 5.447206 4.274072 4.299495 5.104052 27 H 6.832128 7.531939 5.767193 5.820703 6.292248 28 H 7.846680 8.172943 6.031885 6.481286 6.736599 29 H 7.951066 8.034063 6.092186 7.136502 7.418865 30 H 7.244071 6.972078 4.929827 6.046445 6.189996 31 H 8.226249 8.090043 5.827893 6.629011 6.679153 21 22 23 24 25 21 H 0.000000 22 H 1.766820 0.000000 23 H 3.060337 2.473752 0.000000 24 H 2.540159 3.063239 1.750014 0.000000 25 O 4.371937 3.984336 3.888916 4.322071 0.000000 26 H 4.790734 3.440205 4.135819 5.339405 2.800680 27 H 6.591902 4.922695 5.192073 6.799798 4.994793 28 H 7.454333 5.872981 5.122330 6.853577 6.011007 29 H 8.074857 6.941740 5.145004 6.547958 6.213890 30 H 6.999309 6.072821 3.944835 5.197880 5.970397 31 H 7.669380 6.414958 4.763663 6.298695 6.745003 26 27 28 29 30 26 H 0.000000 27 H 2.486003 0.000000 28 H 4.285817 2.463993 0.000000 29 H 5.825971 5.009579 3.009912 0.000000 30 H 5.876217 5.505779 3.734513 1.760820 0.000000 31 H 5.885313 4.784814 2.551319 1.758859 1.766855 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.401858 -2.075284 -0.078444 2 6 0 -2.654038 -0.770933 -0.099906 3 6 0 -3.330682 0.438418 0.043815 4 6 0 -2.654156 1.646031 -0.028230 5 6 0 -1.283849 1.666309 -0.243332 6 6 0 -0.590101 0.469377 -0.354062 7 6 0 -1.277561 -0.737736 -0.288111 8 1 0 -0.730477 -1.667431 -0.400208 9 6 0 0.881532 0.521236 -0.652403 10 7 0 1.730696 -0.168640 0.161223 11 6 0 3.150544 -0.117937 -0.189315 12 6 0 3.491989 -1.110976 -1.289557 13 1 0 3.258749 -2.128538 -0.974628 14 1 0 2.918755 -0.879044 -2.185229 15 1 0 4.552770 -1.060425 -1.534484 16 1 0 3.398430 0.893607 -0.510128 17 1 0 3.719196 -0.336893 0.714239 18 6 0 1.395517 -0.602492 1.512823 19 6 0 1.641155 0.488082 2.547766 20 1 0 1.436166 0.119259 3.552609 21 1 0 2.673959 0.835614 2.515467 22 1 0 0.988391 1.339579 2.352576 23 1 0 0.355964 -0.912328 1.547344 24 1 0 1.999311 -1.484769 1.732469 25 8 0 1.280851 1.151181 -1.616543 26 1 0 -0.746200 2.600081 -0.337654 27 1 0 -3.197467 2.575531 0.075748 28 1 0 -4.401780 0.429820 0.205416 29 1 0 -3.881219 -2.259786 -1.041422 30 1 0 -2.733654 -2.910457 0.124859 31 1 0 -4.183537 -2.067349 0.680542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1292412 0.4047189 0.3985768 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.5053716207 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997289 -0.073582 0.000189 -0.000011 Ang= -8.44 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -597.458818781 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.000164110 -0.000056308 -0.000082311 2 6 0.000146783 -0.000015896 0.000023075 3 6 -0.000004390 -0.000054507 -0.000027156 4 6 0.000029139 0.000030691 -0.000082051 5 6 -0.000114531 0.000000508 -0.000054790 6 6 -0.000047251 0.000043296 0.000060135 7 6 -0.000040241 -0.000016723 0.000110594 8 1 0.000074151 -0.000033227 -0.000081296 9 6 0.000046929 0.000080294 -0.000022891 10 7 -0.000133087 -0.000038426 0.000032394 11 6 0.000023793 -0.000040963 0.000048129 12 6 -0.000052409 0.000141847 -0.000046953 13 1 0.000013067 -0.000090282 -0.000007124 14 1 0.000086557 0.000062586 0.000138238 15 1 -0.000010620 -0.000028547 -0.000016286 16 1 -0.000021714 -0.000011364 -0.000046384 17 1 -0.000015488 -0.000017230 -0.000040736 18 6 0.000004847 -0.000167232 -0.000048866 19 6 0.000031670 0.000008501 0.000045512 20 1 -0.000021520 0.000014257 -0.000018365 21 1 0.000027873 -0.000025450 -0.000019173 22 1 -0.000026184 -0.000033639 -0.000002693 23 1 -0.000071402 -0.000010510 0.000034667 24 1 0.000050128 0.000163939 0.000006542 25 8 0.000079187 0.000033702 -0.000019906 26 1 0.000075500 0.000024507 0.000004916 27 1 -0.000019965 -0.000037782 0.000041666 28 1 -0.000018565 -0.000006948 -0.000001178 29 1 0.000032912 0.000022650 0.000059622 30 1 0.000025046 0.000044740 -0.000020852 31 1 0.000013893 0.000013517 0.000033521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167232 RMS 0.000059433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265417 RMS 0.000061555 Search for a local minimum. Step number 10 out of a maximum of 163 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 1 3 2 4 5 6 7 8 9 10 DE= 3.73D-05 DEPred=-9.98D-06 R=-3.73D+00 Trust test=-3.73D+00 RLast= 3.90D-02 DXMaxT set to 5.70D-02 ITU= -1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00263 0.00361 0.00420 0.00623 0.00816 Eigenvalues --- 0.00977 0.01219 0.01483 0.01686 0.02052 Eigenvalues --- 0.02078 0.02113 0.02128 0.02143 0.02158 Eigenvalues --- 0.02167 0.03982 0.04286 0.04392 0.05068 Eigenvalues --- 0.05401 0.05508 0.05538 0.05619 0.05726 Eigenvalues --- 0.05886 0.07087 0.07193 0.09342 0.09809 Eigenvalues --- 0.12771 0.12969 0.15722 0.15783 0.15946 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16031 0.16123 0.16384 0.17383 Eigenvalues --- 0.21985 0.22090 0.23045 0.23491 0.23588 Eigenvalues --- 0.23861 0.24717 0.24998 0.26209 0.28566 Eigenvalues --- 0.29370 0.29668 0.31288 0.32358 0.33790 Eigenvalues --- 0.33947 0.34058 0.34091 0.34117 0.34153 Eigenvalues --- 0.34184 0.34216 0.34244 0.34288 0.34406 Eigenvalues --- 0.34741 0.35027 0.35063 0.35158 0.35228 Eigenvalues --- 0.35390 0.35652 0.37172 0.41575 0.42050 Eigenvalues --- 0.43769 0.45633 0.46382 0.46970 0.49341 Eigenvalues --- 0.62159 0.90699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.76463443D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77647 0.12227 -0.40816 0.44596 0.06346 Iteration 1 RMS(Cart)= 0.00478402 RMS(Int)= 0.00000961 Iteration 2 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84153 0.00001 0.00022 -0.00019 0.00003 2.84155 R2 2.06245 -0.00004 -0.00003 -0.00004 -0.00007 2.06237 R3 2.05741 0.00000 -0.00008 0.00007 -0.00001 2.05740 R4 2.05897 0.00001 -0.00006 0.00004 -0.00002 2.05895 R5 2.63278 -0.00008 0.00005 -0.00022 -0.00017 2.63262 R6 2.62612 0.00004 0.00017 -0.00009 0.00007 2.62619 R7 2.61930 -0.00004 0.00004 -0.00009 -0.00005 2.61925 R8 2.04705 -0.00002 0.00001 -0.00006 -0.00004 2.04701 R9 2.62149 0.00003 0.00004 -0.00013 -0.00008 2.62141 R10 2.04402 0.00000 0.00002 -0.00001 0.00000 2.04403 R11 2.62270 -0.00003 0.00024 -0.00030 -0.00006 2.62264 R12 2.04396 0.00000 -0.00001 -0.00004 -0.00005 2.04391 R13 2.62806 0.00002 0.00007 0.00007 0.00014 2.62820 R14 2.83925 0.00000 0.00038 -0.00042 -0.00004 2.83921 R15 2.04946 -0.00002 0.00002 -0.00008 -0.00007 2.04939 R16 2.57655 0.00002 -0.00027 0.00039 0.00011 2.57666 R17 2.30349 -0.00005 0.00000 0.00000 0.00000 2.30349 R18 2.76535 -0.00001 0.00002 0.00004 0.00006 2.76541 R19 2.75628 -0.00006 0.00001 -0.00004 -0.00003 2.75624 R20 2.87415 -0.00010 0.00013 -0.00030 -0.00017 2.87398 R21 2.05936 -0.00005 0.00002 -0.00012 -0.00010 2.05926 R22 2.05947 -0.00001 -0.00007 0.00008 0.00001 2.05948 R23 2.06059 -0.00002 -0.00002 -0.00009 -0.00011 2.06048 R24 2.05678 -0.00002 0.00001 -0.00004 -0.00003 2.05675 R25 2.05954 0.00000 -0.00005 0.00006 0.00001 2.05956 R26 2.87884 -0.00001 0.00028 -0.00034 -0.00006 2.87878 R27 2.05091 -0.00008 -0.00011 -0.00010 -0.00020 2.05070 R28 2.06251 0.00000 -0.00002 -0.00008 -0.00010 2.06241 R29 2.05951 0.00001 0.00000 -0.00002 -0.00002 2.05949 R30 2.06015 -0.00003 -0.00002 -0.00006 -0.00007 2.06008 R31 2.06080 -0.00001 -0.00005 -0.00002 -0.00006 2.06074 A1 1.93102 -0.00006 -0.00029 0.00030 0.00000 1.93103 A2 1.94212 0.00007 0.00034 0.00021 0.00055 1.94268 A3 1.93952 -0.00008 -0.00035 -0.00025 -0.00060 1.93892 A4 1.88036 0.00005 0.00019 0.00010 0.00028 1.88065 A5 1.87628 0.00003 0.00004 -0.00017 -0.00013 1.87615 A6 1.89212 -0.00001 0.00008 -0.00020 -0.00012 1.89201 A7 2.10593 0.00001 -0.00024 0.00017 -0.00007 2.10586 A8 2.11211 -0.00004 0.00028 -0.00025 0.00003 2.11214 A9 2.06496 0.00003 -0.00004 0.00009 0.00005 2.06500 A10 2.11047 -0.00005 0.00006 -0.00017 -0.00011 2.11036 A11 2.08142 0.00001 -0.00006 0.00004 -0.00001 2.08141 A12 2.09126 0.00003 -0.00001 0.00013 0.00013 2.09138 A13 2.09778 0.00003 -0.00002 0.00012 0.00010 2.09787 A14 2.09270 0.00004 -0.00007 0.00007 0.00000 2.09270 A15 2.09268 -0.00007 0.00009 -0.00019 -0.00010 2.09258 A16 2.08694 0.00005 0.00005 0.00010 0.00015 2.08709 A17 2.11432 -0.00010 -0.00009 -0.00031 -0.00040 2.11392 A18 2.08187 0.00005 0.00003 0.00021 0.00024 2.08211 A19 2.09173 -0.00009 -0.00011 -0.00017 -0.00027 2.09146 A20 2.06654 -0.00001 -0.00037 -0.00017 -0.00054 2.06600 A21 2.12181 0.00010 0.00045 0.00029 0.00074 2.12255 A22 2.11389 0.00003 0.00006 0.00005 0.00011 2.11400 A23 2.08653 -0.00013 -0.00012 -0.00022 -0.00034 2.08618 A24 2.08266 0.00009 0.00007 0.00017 0.00024 2.08290 A25 2.06470 0.00013 0.00039 0.00027 0.00067 2.06537 A26 2.08951 -0.00014 -0.00006 -0.00041 -0.00047 2.08904 A27 2.12875 0.00001 -0.00032 0.00015 -0.00017 2.12859 A28 2.03064 0.00014 0.00019 0.00016 0.00036 2.03100 A29 2.16562 -0.00020 0.00066 -0.00097 -0.00031 2.16531 A30 2.04345 0.00005 -0.00028 -0.00004 -0.00032 2.04313 A31 1.94817 -0.00008 0.00008 0.00020 0.00028 1.94846 A32 1.90010 0.00008 0.00015 0.00017 0.00032 1.90042 A33 1.87623 0.00000 -0.00014 -0.00028 -0.00042 1.87581 A34 1.91986 -0.00007 -0.00023 -0.00037 -0.00060 1.91927 A35 1.92991 0.00007 0.00015 0.00009 0.00024 1.93015 A36 1.88796 0.00001 -0.00002 0.00020 0.00018 1.88814 A37 1.93087 0.00014 0.00012 0.00045 0.00056 1.93143 A38 1.91552 -0.00027 -0.00057 -0.00032 -0.00089 1.91463 A39 1.92921 0.00008 0.00037 -0.00012 0.00025 1.92947 A40 1.90062 0.00005 0.00006 0.00017 0.00023 1.90085 A41 1.89271 -0.00005 0.00011 0.00005 0.00016 1.89287 A42 1.89420 0.00004 -0.00009 -0.00022 -0.00032 1.89389 A43 1.96010 -0.00022 -0.00026 0.00009 -0.00017 1.95993 A44 1.91188 0.00004 0.00030 -0.00005 0.00025 1.91213 A45 1.87529 0.00020 0.00043 -0.00015 0.00028 1.87557 A46 1.91475 0.00006 -0.00052 0.00052 0.00000 1.91475 A47 1.93133 -0.00004 0.00006 -0.00035 -0.00029 1.93104 A48 1.86787 -0.00003 0.00003 -0.00009 -0.00006 1.86781 A49 1.93240 0.00000 0.00023 -0.00020 0.00003 1.93243 A50 1.93996 -0.00002 0.00029 -0.00042 -0.00013 1.93983 A51 1.91862 -0.00004 -0.00047 0.00065 0.00018 1.91880 A52 1.88956 0.00001 0.00014 -0.00004 0.00010 1.88965 A53 1.89303 0.00003 -0.00003 0.00002 -0.00001 1.89302 A54 1.88900 0.00000 -0.00017 -0.00001 -0.00018 1.88882 D1 1.37665 -0.00003 0.00038 -0.00067 -0.00029 1.37636 D2 -1.74368 -0.00003 0.00045 -0.00127 -0.00082 -1.74450 D3 -2.81673 0.00003 0.00064 -0.00021 0.00043 -2.81630 D4 0.34613 0.00003 0.00071 -0.00081 -0.00010 0.34603 D5 -0.70633 0.00001 0.00074 -0.00049 0.00025 -0.70607 D6 2.45653 0.00001 0.00081 -0.00109 -0.00027 2.45626 D7 -3.09649 -0.00003 -0.00001 -0.00109 -0.00110 -3.09759 D8 0.03581 -0.00002 -0.00013 -0.00091 -0.00105 0.03476 D9 0.02440 -0.00003 -0.00008 -0.00050 -0.00058 0.02382 D10 -3.12648 -0.00002 -0.00020 -0.00033 -0.00054 -3.12702 D11 3.10278 0.00004 0.00043 0.00125 0.00168 3.10446 D12 -0.02298 0.00004 -0.00017 0.00127 0.00110 -0.02188 D13 -0.01803 0.00003 0.00050 0.00066 0.00117 -0.01687 D14 3.13939 0.00004 -0.00010 0.00068 0.00058 3.13998 D15 -0.00226 0.00000 -0.00021 -0.00009 -0.00030 -0.00256 D16 3.13086 -0.00001 -0.00057 -0.00002 -0.00060 3.13027 D17 -3.13451 -0.00001 -0.00009 -0.00026 -0.00035 -3.13486 D18 -0.00139 -0.00002 -0.00045 -0.00019 -0.00064 -0.00203 D19 -0.02667 0.00002 0.00008 0.00053 0.00061 -0.02606 D20 3.10284 0.00000 0.00001 0.00017 0.00018 3.10302 D21 3.12339 0.00003 0.00045 0.00046 0.00091 3.12430 D22 -0.03029 0.00001 0.00037 0.00011 0.00048 -0.02981 D23 0.03289 -0.00002 0.00033 -0.00037 -0.00004 0.03285 D24 3.09121 -0.00006 0.00008 -0.00106 -0.00098 3.09023 D25 -3.09684 0.00000 0.00040 -0.00002 0.00038 -3.09646 D26 -0.03853 -0.00003 0.00015 -0.00071 -0.00056 -0.03908 D27 -0.01046 -0.00001 -0.00063 -0.00024 -0.00087 -0.01133 D28 3.11533 -0.00001 -0.00004 -0.00025 -0.00029 3.11504 D29 -3.06607 0.00004 -0.00033 0.00050 0.00017 -3.06590 D30 0.05972 0.00003 0.00027 0.00048 0.00075 0.06047 D31 2.23033 0.00006 0.00087 0.00254 0.00341 2.23374 D32 -0.93331 0.00004 0.00218 0.00265 0.00483 -0.92848 D33 -0.99604 0.00001 0.00058 0.00182 0.00240 -0.99364 D34 2.12350 -0.00001 0.00189 0.00193 0.00382 2.12733 D35 3.11392 -0.00003 0.00010 0.00120 0.00130 3.11522 D36 -0.35016 -0.00004 0.00216 -0.00187 0.00029 -0.34987 D37 -0.00510 -0.00001 -0.00125 0.00109 -0.00015 -0.00525 D38 2.81400 -0.00001 0.00081 -0.00197 -0.00117 2.81284 D39 -1.42013 0.00009 0.00602 -0.00283 0.00319 -1.41694 D40 0.70252 0.00000 0.00589 -0.00305 0.00284 0.70536 D41 2.74381 0.00006 0.00587 -0.00288 0.00300 2.74680 D42 2.02073 0.00014 0.00395 0.00019 0.00414 2.02487 D43 -2.13981 0.00006 0.00382 -0.00003 0.00379 -2.13602 D44 -0.09852 0.00011 0.00380 0.00015 0.00395 -0.09457 D45 -1.48053 0.00003 -0.00084 0.00240 0.00156 -1.47897 D46 0.65168 -0.00001 -0.00147 0.00309 0.00162 0.65330 D47 2.67490 0.00008 -0.00105 0.00288 0.00183 2.67673 D48 1.33642 0.00004 0.00131 -0.00066 0.00065 1.33707 D49 -2.81456 0.00000 0.00068 0.00004 0.00071 -2.81385 D50 -0.79134 0.00009 0.00110 -0.00017 0.00093 -0.79042 D51 -1.04204 0.00006 0.00263 0.00228 0.00492 -1.03712 D52 1.05568 0.00005 0.00242 0.00257 0.00499 1.06067 D53 -3.13878 -0.00002 0.00218 0.00201 0.00419 -3.13460 D54 3.12997 0.00007 0.00254 0.00219 0.00473 3.13470 D55 -1.05549 0.00005 0.00233 0.00247 0.00480 -1.05069 D56 1.03323 -0.00002 0.00209 0.00191 0.00400 1.03723 D57 1.04579 0.00005 0.00261 0.00212 0.00473 1.05052 D58 -3.13968 0.00003 0.00240 0.00240 0.00480 -3.13487 D59 -1.05095 -0.00003 0.00216 0.00185 0.00400 -1.04695 D60 -3.08601 -0.00004 -0.00254 0.00224 -0.00030 -3.08632 D61 -0.98514 -0.00003 -0.00202 0.00177 -0.00024 -0.98538 D62 1.10592 -0.00006 -0.00235 0.00192 -0.00043 1.10549 D63 1.06659 0.00002 -0.00238 0.00187 -0.00051 1.06609 D64 -3.11572 0.00003 -0.00185 0.00140 -0.00045 -3.11617 D65 -1.02466 0.00000 -0.00218 0.00155 -0.00063 -1.02530 D66 -0.99048 0.00004 -0.00212 0.00186 -0.00026 -0.99074 D67 1.11040 0.00005 -0.00160 0.00140 -0.00020 1.11020 D68 -3.08173 0.00002 -0.00193 0.00154 -0.00039 -3.08212 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.026928 0.001800 NO RMS Displacement 0.004785 0.001200 NO Predicted change in Energy=-3.192698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010875 -0.014691 0.019791 2 6 0 -0.030125 0.007937 1.523183 3 6 0 1.158360 0.060790 2.248094 4 6 0 1.149273 0.029598 3.633762 5 6 0 -0.052363 -0.052217 4.322002 6 6 0 -1.246699 -0.071232 3.615389 7 6 0 -1.228360 -0.047859 2.224923 8 1 0 -2.165350 -0.088048 1.680351 9 6 0 -2.528347 -0.228029 4.383587 10 7 0 -3.527200 0.674521 4.167126 11 6 0 -4.768459 0.461432 4.912366 12 6 0 -5.647640 -0.587549 4.249310 13 1 0 -5.907402 -0.286003 3.234184 14 1 0 -5.118927 -1.538098 4.210535 15 1 0 -6.569171 -0.726957 4.814257 16 1 0 -4.521623 0.152224 5.927716 17 1 0 -5.287057 1.418523 4.964925 18 6 0 -3.322516 1.995022 3.582555 19 6 0 -2.908886 3.029299 4.621725 20 1 0 -2.817287 4.016117 4.168356 21 1 0 -3.639670 3.090303 5.428356 22 1 0 -1.945522 2.757209 5.054247 23 1 0 -2.567649 1.935143 2.805239 24 1 0 -4.256266 2.287495 3.099154 25 8 0 -2.657305 -1.159447 5.159272 26 1 0 -0.075150 -0.113162 5.401634 27 1 0 2.082355 0.060960 4.179974 28 1 0 2.100497 0.118415 1.716634 29 1 0 0.226309 -1.014871 -0.346885 30 1 0 -0.977602 0.269463 -0.392551 31 1 0 0.744040 0.665733 -0.372951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503685 0.000000 3 C 2.517567 1.393121 0.000000 4 C 3.795878 2.417848 1.386049 0.000000 5 C 4.302574 2.799554 2.404104 1.387190 0.000000 6 C 3.802470 2.421496 2.769699 2.398163 1.387841 7 C 2.519122 1.389719 2.389304 2.764772 2.404315 8 H 2.721139 2.143152 3.375134 3.849205 3.382945 9 C 5.042410 3.805090 4.270311 3.762114 2.482982 10 N 5.480870 4.434445 5.100375 4.750768 3.553396 11 C 6.840949 5.843289 6.510457 6.069667 4.780578 12 C 7.070369 6.272388 7.123682 6.852576 5.621298 13 H 6.721232 6.128320 7.142663 7.075022 5.959823 14 H 6.780509 5.958859 6.768453 6.486962 5.281131 15 H 8.155089 7.357334 8.180494 7.844764 6.570112 16 H 7.434937 6.292399 6.768322 6.118523 4.753356 17 H 7.372011 6.439773 7.125167 6.717696 5.475257 18 C 5.263003 4.362265 5.059673 4.884916 3.928342 19 C 6.232346 5.197774 5.566746 5.142269 4.212517 20 H 6.429149 5.552542 5.927714 5.649046 4.921357 21 H 7.215381 6.146558 6.504853 5.960072 4.895736 22 H 6.063995 4.867819 4.977877 4.362957 3.465993 23 H 4.254135 3.434650 4.207940 4.258294 3.546384 24 H 5.727641 5.053745 5.916138 5.882495 4.964112 25 O 5.893074 4.635299 4.952094 4.269782 2.951728 26 H 5.383127 3.880602 3.390666 2.155217 1.081590 27 H 4.657731 3.394690 2.141478 1.081653 2.142429 28 H 2.711990 2.142237 1.083233 2.141984 3.384060 29 H 1.091361 2.146870 2.959676 4.217621 4.775235 30 H 1.088729 2.153171 3.402776 4.559861 4.815242 31 H 1.089550 2.151128 2.721671 4.077086 4.815838 6 7 8 9 10 6 C 0.000000 7 C 1.390783 0.000000 8 H 2.142096 1.084492 0.000000 9 C 1.502443 2.526313 2.731090 0.000000 10 N 2.461960 3.094939 2.936017 1.363510 0.000000 11 C 3.790604 4.473704 4.186171 2.402721 1.463391 12 C 4.476240 4.890751 4.356076 3.142813 2.468976 13 H 4.681196 4.792573 4.056666 3.569664 2.730998 14 H 4.183306 4.615190 4.150675 2.908150 2.726016 15 H 5.495086 5.974118 5.442722 4.094223 3.411233 16 H 4.015211 4.959465 4.863113 2.549916 2.088385 17 H 4.512772 5.111839 4.775274 3.264899 2.070536 18 C 2.929078 3.225216 3.049032 2.492852 1.458541 19 C 3.659081 4.247085 4.349987 3.288116 2.476682 20 H 4.413496 4.776769 4.843487 4.259412 3.416174 21 H 4.359870 5.091607 5.130603 3.652111 2.727518 22 H 3.249422 4.048185 4.418935 3.114661 2.761571 23 H 2.535113 2.462267 2.349579 2.678067 2.089172 24 H 3.858443 3.922546 3.468161 3.311093 2.067314 25 O 2.357455 3.447885 3.673256 1.218957 2.259316 26 H 2.136576 3.380185 4.268198 2.658531 3.749814 27 H 3.379176 3.846414 4.930853 4.624234 5.643024 28 H 3.852916 3.371542 4.270994 5.353398 6.163208 29 H 4.331261 3.108918 3.269360 5.530337 6.108942 30 H 4.031386 2.648536 2.415674 5.046168 5.239768 31 H 4.518076 3.338941 3.639888 5.842259 6.233447 11 12 13 14 15 11 C 0.000000 12 C 1.520844 0.000000 13 H 2.161515 1.090361 0.000000 14 H 2.147910 1.088386 1.772765 0.000000 15 H 2.159736 1.089871 1.768901 1.767947 0.000000 16 H 1.089713 2.152261 3.060645 2.482473 2.491025 17 H 1.089829 2.160197 2.507130 3.055974 2.503917 18 C 2.492197 3.538423 3.464978 4.013027 4.412146 19 C 3.183775 4.552039 4.680556 5.090627 5.248259 20 H 4.122670 5.404738 5.378636 6.012373 6.081988 21 H 2.907124 4.353010 4.621304 5.009330 4.850832 22 H 3.641386 5.053811 5.316979 5.406663 5.794405 23 H 3.384578 4.235051 4.033786 4.532911 5.209137 24 H 2.623849 3.394799 3.060617 4.076091 4.168697 25 O 2.673048 3.177610 3.877113 2.665157 3.950795 26 H 4.753598 5.710126 6.224378 5.374835 6.549356 27 H 6.901480 7.757460 8.053019 7.376746 8.710455 28 H 7.583728 8.182082 8.160451 7.815605 9.245165 29 H 7.401818 7.470669 7.139868 7.043820 8.538081 30 H 6.523005 6.640075 6.145297 6.450291 7.705151 31 H 7.639631 7.986838 7.626199 7.761418 9.073575 16 17 18 19 20 16 H 0.000000 17 H 1.765324 0.000000 18 C 3.214583 2.470368 0.000000 19 C 3.547407 2.892764 1.523383 0.000000 20 H 4.574907 3.671754 2.164081 1.089836 0.000000 21 H 3.107975 2.392384 2.169611 1.090147 1.766648 22 H 3.766322 3.600821 2.154743 1.090494 1.769075 23 H 4.092270 3.510885 1.085186 2.147846 2.500172 24 H 3.553950 2.301900 1.091378 2.164239 2.490379 25 O 2.405550 3.687722 3.588763 4.230585 5.271999 26 H 4.485344 5.449839 4.277718 4.302718 5.107958 27 H 6.831943 7.534411 5.771493 5.823973 6.296816 28 H 7.847728 8.174205 6.034268 6.481259 6.737034 29 H 7.954596 8.033302 6.090494 7.132451 7.413618 30 H 7.247041 6.970960 4.927235 6.040656 6.182534 31 H 8.227351 8.089113 5.826656 6.623980 6.673200 21 22 23 24 25 21 H 0.000000 22 H 1.766648 0.000000 23 H 3.060126 2.474040 0.000000 24 H 2.539660 3.063096 1.749846 0.000000 25 O 4.370106 3.982193 3.889216 4.322288 0.000000 26 H 4.792568 3.443545 4.141181 5.342874 2.796601 27 H 6.593705 4.925231 5.198557 6.804685 4.991271 28 H 7.453759 5.871386 5.126125 6.857456 6.010105 29 H 8.071658 6.936690 5.142439 6.547846 6.217226 30 H 6.994763 6.065753 3.940635 5.197508 5.973770 31 H 7.664896 6.408003 4.762308 6.299896 6.745807 26 27 28 29 30 26 H 0.000000 27 H 2.485477 0.000000 28 H 4.285591 2.464077 0.000000 29 H 5.826613 5.009468 3.009158 0.000000 30 H 5.876513 5.505888 3.734458 1.760966 0.000000 31 H 5.884180 4.783928 2.550666 1.758737 1.766767 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.402900 -2.069868 -0.155360 2 6 0 -2.654705 -0.765796 -0.129454 3 6 0 -3.331114 0.437653 0.057539 4 6 0 -2.653985 1.646745 0.030651 5 6 0 -1.283370 1.674336 -0.181364 6 6 0 -0.589778 0.482140 -0.335310 7 6 0 -1.278021 -0.726245 -0.315184 8 1 0 -0.731537 -1.651559 -0.461037 9 6 0 0.882039 0.545377 -0.630421 10 7 0 1.731203 -0.176564 0.154996 11 6 0 3.151417 -0.110736 -0.191665 12 6 0 3.494149 -1.054303 -1.334110 13 1 0 3.256207 -2.084309 -1.066980 14 1 0 2.925273 -0.779311 -2.220305 15 1 0 4.555988 -0.996299 -1.572757 16 1 0 3.399975 0.913676 -0.467842 17 1 0 3.718811 -0.369174 0.702204 18 6 0 1.395394 -0.664405 1.487882 19 6 0 1.638401 0.384608 2.565479 20 1 0 1.432777 -0.023963 3.554687 21 1 0 2.670752 0.734422 2.548051 22 1 0 0.984911 1.242447 2.403492 23 1 0 0.356438 -0.977047 1.509208 24 1 0 2.000401 -1.553630 1.673222 25 8 0 1.281769 1.214639 -1.567523 26 1 0 -0.745626 2.610912 -0.240472 27 1 0 -3.197117 2.572114 0.167304 28 1 0 -4.402405 0.423521 0.217318 29 1 0 -3.882156 -2.219226 -1.124419 30 1 0 -2.735548 -2.912369 0.018317 31 1 0 -4.184872 -2.088397 0.603123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1297623 0.4047526 0.3983474 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.5037097098 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.019641 0.000163 0.000022 Ang= -2.25 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -597.458839677 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.000041176 -0.000058582 -0.000021355 2 6 0.000004693 0.000018856 0.000000780 3 6 -0.000018752 -0.000037604 -0.000011142 4 6 0.000103773 0.000005656 -0.000083516 5 6 0.000056313 -0.000017261 -0.000043798 6 6 -0.000079301 -0.000057290 -0.000052360 7 6 -0.000076215 0.000096407 0.000135780 8 1 0.000047374 -0.000055491 -0.000069294 9 6 0.000025991 0.000148691 0.000153511 10 7 -0.000142568 -0.000089862 -0.000125398 11 6 -0.000008813 0.000047328 0.000007233 12 6 0.000017140 0.000010381 0.000054181 13 1 -0.000002096 -0.000049990 -0.000031541 14 1 0.000050590 0.000031430 -0.000029742 15 1 0.000005185 0.000007149 0.000003710 16 1 0.000031451 0.000010925 0.000006497 17 1 -0.000022010 -0.000068777 0.000008117 18 6 0.000037711 -0.000156218 0.000037358 19 6 0.000076711 0.000031356 0.000094720 20 1 -0.000053793 0.000033621 -0.000019315 21 1 -0.000004280 0.000006519 -0.000005780 22 1 -0.000000373 -0.000055063 -0.000037364 23 1 0.000006148 -0.000022008 -0.000003660 24 1 -0.000010117 0.000149016 -0.000009089 25 8 0.000051114 -0.000006400 -0.000038770 26 1 -0.000011918 0.000023159 0.000017671 27 1 -0.000039052 0.000016133 0.000041114 28 1 0.000005220 -0.000000277 0.000000639 29 1 -0.000013436 -0.000004439 0.000018233 30 1 0.000004332 0.000028118 0.000046867 31 1 0.000000155 0.000014518 -0.000044290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156218 RMS 0.000055542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194282 RMS 0.000049385 Search for a local minimum. Step number 11 out of a maximum of 163 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 1 3 2 4 5 6 7 8 9 10 11 DE= -2.09D-05 DEPred=-3.19D-06 R= 6.54D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 9.5798D-02 5.6526D-02 Trust test= 6.54D+00 RLast= 1.88D-02 DXMaxT set to 5.70D-02 ITU= 1 -1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00197 0.00372 0.00404 0.00624 0.00694 Eigenvalues --- 0.00940 0.01100 0.01491 0.01792 0.02063 Eigenvalues --- 0.02103 0.02119 0.02140 0.02154 0.02190 Eigenvalues --- 0.02309 0.04225 0.04464 0.04664 0.05377 Eigenvalues --- 0.05429 0.05496 0.05601 0.05686 0.05770 Eigenvalues --- 0.05925 0.07065 0.07376 0.09357 0.09792 Eigenvalues --- 0.12905 0.13210 0.15526 0.15775 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16028 0.16136 0.16434 0.16883 0.17214 Eigenvalues --- 0.21485 0.22048 0.22384 0.23471 0.23523 Eigenvalues --- 0.24072 0.24652 0.24895 0.26139 0.29106 Eigenvalues --- 0.29514 0.30087 0.31143 0.32578 0.33911 Eigenvalues --- 0.34010 0.34071 0.34093 0.34116 0.34158 Eigenvalues --- 0.34200 0.34242 0.34273 0.34406 0.34524 Eigenvalues --- 0.34607 0.35032 0.35062 0.35184 0.35339 Eigenvalues --- 0.35507 0.35766 0.37463 0.41637 0.42193 Eigenvalues --- 0.44520 0.45723 0.46433 0.47573 0.49409 Eigenvalues --- 0.61651 0.91085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.09246319D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04501 0.29149 0.19870 -0.79732 0.26212 Iteration 1 RMS(Cart)= 0.00559716 RMS(Int)= 0.00001421 Iteration 2 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84155 -0.00001 -0.00007 0.00002 -0.00004 2.84151 R2 2.06237 -0.00001 0.00000 -0.00002 -0.00002 2.06235 R3 2.05740 -0.00002 0.00006 -0.00007 0.00000 2.05739 R4 2.05895 0.00003 0.00004 0.00000 0.00004 2.05899 R5 2.63262 0.00001 0.00001 -0.00007 -0.00005 2.63256 R6 2.62619 -0.00001 -0.00006 0.00004 -0.00002 2.62617 R7 2.61925 -0.00001 -0.00010 0.00001 -0.00009 2.61916 R8 2.04701 0.00000 -0.00002 -0.00002 -0.00003 2.04698 R9 2.62141 0.00005 0.00011 -0.00008 0.00003 2.62144 R10 2.04403 -0.00001 -0.00002 -0.00002 -0.00004 2.04399 R11 2.62264 0.00004 -0.00027 0.00005 -0.00023 2.62241 R12 2.04391 0.00002 0.00005 -0.00004 0.00002 2.04393 R13 2.62820 -0.00008 0.00004 0.00003 0.00007 2.62827 R14 2.83921 -0.00003 0.00002 -0.00020 -0.00018 2.83903 R15 2.04939 -0.00001 -0.00001 -0.00005 -0.00006 2.04933 R16 2.57666 -0.00002 0.00024 0.00009 0.00033 2.57699 R17 2.30349 -0.00003 -0.00011 0.00003 -0.00009 2.30341 R18 2.76541 -0.00006 -0.00002 0.00011 0.00010 2.76551 R19 2.75624 -0.00002 0.00008 0.00007 0.00016 2.75640 R20 2.87398 -0.00003 -0.00017 -0.00002 -0.00019 2.87379 R21 2.05926 0.00000 0.00000 0.00001 0.00001 2.05927 R22 2.05948 -0.00005 0.00004 -0.00006 -0.00002 2.05946 R23 2.06048 0.00003 0.00002 -0.00010 -0.00008 2.06041 R24 2.05675 -0.00001 -0.00002 -0.00002 -0.00004 2.05671 R25 2.05956 -0.00001 0.00003 0.00001 0.00004 2.05960 R26 2.87878 0.00004 -0.00021 0.00008 -0.00013 2.87865 R27 2.05070 0.00001 0.00001 0.00001 0.00002 2.05073 R28 2.06241 0.00005 0.00001 -0.00009 -0.00008 2.06233 R29 2.05949 0.00003 0.00004 0.00001 0.00005 2.05954 R30 2.06008 0.00000 0.00002 -0.00002 0.00000 2.06008 R31 2.06074 0.00000 0.00002 -0.00006 -0.00004 2.06069 A1 1.93103 -0.00002 -0.00010 0.00024 0.00014 1.93116 A2 1.94268 -0.00007 -0.00008 0.00004 -0.00004 1.94264 A3 1.93892 0.00006 0.00006 -0.00013 -0.00007 1.93885 A4 1.88065 0.00004 0.00011 0.00008 0.00019 1.88083 A5 1.87615 0.00000 0.00005 -0.00009 -0.00004 1.87612 A6 1.89201 -0.00001 -0.00004 -0.00014 -0.00018 1.89182 A7 2.10586 0.00008 0.00012 0.00005 0.00017 2.10604 A8 2.11214 -0.00012 -0.00017 -0.00013 -0.00030 2.11184 A9 2.06500 0.00004 0.00005 0.00008 0.00012 2.06513 A10 2.11036 -0.00003 -0.00005 -0.00006 -0.00011 2.11024 A11 2.08141 0.00003 0.00000 0.00002 0.00001 2.08142 A12 2.09138 0.00000 0.00006 0.00005 0.00010 2.09148 A13 2.09787 -0.00002 0.00002 -0.00002 0.00000 2.09788 A14 2.09270 0.00007 0.00014 0.00011 0.00025 2.09295 A15 2.09258 -0.00005 -0.00015 -0.00010 -0.00025 2.09232 A16 2.08709 0.00003 0.00000 0.00014 0.00014 2.08723 A17 2.11392 0.00000 -0.00017 -0.00015 -0.00032 2.11361 A18 2.08211 -0.00003 0.00016 0.00001 0.00017 2.08228 A19 2.09146 -0.00004 0.00006 -0.00015 -0.00009 2.09136 A20 2.06600 0.00009 0.00050 -0.00044 0.00006 2.06606 A21 2.12255 -0.00006 -0.00062 0.00062 0.00000 2.12255 A22 2.11400 0.00002 -0.00005 0.00001 -0.00004 2.11396 A23 2.08618 -0.00010 0.00002 -0.00022 -0.00020 2.08598 A24 2.08290 0.00007 0.00003 0.00020 0.00023 2.08313 A25 2.06537 0.00003 -0.00012 0.00022 0.00010 2.06546 A26 2.08904 -0.00008 0.00013 -0.00034 -0.00021 2.08883 A27 2.12859 0.00005 -0.00001 0.00011 0.00011 2.12869 A28 2.03100 -0.00004 -0.00058 0.00002 -0.00057 2.03043 A29 2.16531 -0.00016 -0.00105 -0.00106 -0.00212 2.16319 A30 2.04313 0.00019 0.00041 0.00008 0.00048 2.04361 A31 1.94846 -0.00017 -0.00031 0.00043 0.00012 1.94858 A32 1.90042 0.00002 -0.00018 0.00006 -0.00012 1.90030 A33 1.87581 0.00010 0.00033 -0.00020 0.00012 1.87593 A34 1.91927 0.00005 -0.00009 -0.00029 -0.00038 1.91888 A35 1.93015 0.00003 0.00022 0.00000 0.00023 1.93038 A36 1.88814 -0.00002 0.00004 0.00000 0.00004 1.88817 A37 1.93143 0.00007 0.00029 0.00010 0.00040 1.93183 A38 1.91463 -0.00007 -0.00028 0.00007 -0.00021 1.91442 A39 1.92947 0.00000 -0.00001 0.00001 0.00000 1.92947 A40 1.90085 -0.00003 -0.00004 -0.00012 -0.00016 1.90069 A41 1.89287 -0.00002 0.00003 0.00000 0.00003 1.89290 A42 1.89389 0.00004 0.00000 -0.00006 -0.00006 1.89382 A43 1.95993 -0.00011 -0.00032 0.00034 0.00002 1.95995 A44 1.91213 0.00001 -0.00040 0.00024 -0.00016 1.91198 A45 1.87557 0.00014 0.00035 -0.00027 0.00008 1.87565 A46 1.91475 0.00002 0.00042 0.00007 0.00050 1.91524 A47 1.93104 -0.00005 0.00001 -0.00035 -0.00034 1.93070 A48 1.86781 -0.00001 -0.00007 -0.00005 -0.00012 1.86768 A49 1.93243 -0.00001 0.00012 0.00001 0.00013 1.93257 A50 1.93983 0.00001 -0.00040 -0.00018 -0.00058 1.93925 A51 1.91880 -0.00009 -0.00011 0.00018 0.00007 1.91887 A52 1.88965 -0.00001 0.00009 -0.00004 0.00005 1.88970 A53 1.89302 0.00006 0.00021 -0.00003 0.00018 1.89320 A54 1.88882 0.00004 0.00011 0.00006 0.00017 1.88899 D1 1.37636 0.00002 -0.00004 0.00029 0.00024 1.37660 D2 -1.74450 0.00003 0.00004 0.00034 0.00038 -1.74412 D3 -2.81630 0.00000 -0.00002 0.00057 0.00055 -2.81575 D4 0.34603 0.00002 0.00006 0.00062 0.00068 0.34671 D5 -0.70607 -0.00001 -0.00008 0.00033 0.00024 -0.70583 D6 2.45626 0.00000 0.00000 0.00038 0.00038 2.45664 D7 -3.09759 0.00001 -0.00044 0.00001 -0.00043 -3.09801 D8 0.03476 0.00002 -0.00009 -0.00013 -0.00022 0.03454 D9 0.02382 -0.00001 -0.00052 -0.00004 -0.00056 0.02325 D10 -3.12702 0.00000 -0.00017 -0.00019 -0.00036 -3.12737 D11 3.10446 -0.00003 0.00014 -0.00043 -0.00029 3.10417 D12 -0.02188 0.00002 0.00025 0.00047 0.00072 -0.02116 D13 -0.01687 -0.00002 0.00022 -0.00037 -0.00016 -0.01702 D14 3.13998 0.00004 0.00033 0.00053 0.00086 3.14083 D15 -0.00256 0.00002 0.00035 0.00027 0.00062 -0.00194 D16 3.13027 0.00001 0.00038 0.00002 0.00040 3.13067 D17 -3.13486 0.00002 0.00000 0.00041 0.00041 -3.13445 D18 -0.00203 0.00001 0.00003 0.00017 0.00020 -0.00184 D19 -0.02606 -0.00001 0.00014 -0.00008 0.00006 -0.02600 D20 3.10302 -0.00001 -0.00040 0.00037 -0.00003 3.10299 D21 3.12430 0.00000 0.00010 0.00017 0.00027 3.12457 D22 -0.02981 0.00000 -0.00043 0.00061 0.00018 -0.02963 D23 0.03285 -0.00001 -0.00043 -0.00034 -0.00077 0.03208 D24 3.09023 -0.00004 -0.00135 0.00014 -0.00121 3.08902 D25 -3.09646 -0.00001 0.00009 -0.00077 -0.00068 -3.09714 D26 -0.03908 -0.00004 -0.00082 -0.00029 -0.00111 -0.04020 D27 -0.01133 0.00003 0.00026 0.00057 0.00083 -0.01050 D28 3.11504 -0.00003 0.00015 -0.00034 -0.00019 3.11485 D29 -3.06590 0.00005 0.00115 0.00013 0.00127 -3.06463 D30 0.06047 -0.00001 0.00104 -0.00077 0.00026 0.06073 D31 2.23374 0.00003 -0.00221 0.00233 0.00012 2.23386 D32 -0.92848 -0.00004 -0.00226 0.00213 -0.00013 -0.92861 D33 -0.99364 0.00001 -0.00310 0.00277 -0.00033 -0.99397 D34 2.12733 -0.00007 -0.00316 0.00258 -0.00058 2.12675 D35 3.11522 -0.00012 0.00265 0.00076 0.00341 3.11863 D36 -0.34987 -0.00011 -0.00164 -0.00269 -0.00432 -0.35419 D37 -0.00525 -0.00004 0.00270 0.00097 0.00367 -0.00158 D38 2.81284 -0.00003 -0.00158 -0.00248 -0.00406 2.80877 D39 -1.41694 0.00001 0.00130 -0.00244 -0.00114 -1.41808 D40 0.70536 -0.00003 0.00087 -0.00249 -0.00162 0.70373 D41 2.74680 0.00002 0.00100 -0.00258 -0.00158 2.74523 D42 2.02487 0.00007 0.00554 0.00098 0.00653 2.03140 D43 -2.13602 0.00003 0.00511 0.00093 0.00605 -2.12997 D44 -0.09457 0.00007 0.00524 0.00085 0.00609 -0.08848 D45 -1.47897 0.00006 0.00771 0.00377 0.01148 -1.46749 D46 0.65330 0.00002 0.00775 0.00426 0.01201 0.66531 D47 2.67673 0.00009 0.00765 0.00418 0.01183 2.68856 D48 1.33707 0.00003 0.00322 0.00028 0.00351 1.34058 D49 -2.81385 -0.00001 0.00327 0.00078 0.00404 -2.80980 D50 -0.79042 0.00006 0.00317 0.00069 0.00386 -0.78655 D51 -1.03712 -0.00001 -0.00087 0.00004 -0.00082 -1.03795 D52 1.06067 -0.00005 -0.00091 0.00000 -0.00091 1.05976 D53 -3.13460 -0.00004 -0.00109 -0.00003 -0.00112 -3.13572 D54 3.13470 0.00004 -0.00038 -0.00011 -0.00049 3.13421 D55 -1.05069 0.00001 -0.00042 -0.00016 -0.00058 -1.05127 D56 1.03723 0.00002 -0.00060 -0.00019 -0.00079 1.03644 D57 1.05052 0.00002 -0.00051 0.00007 -0.00043 1.05009 D58 -3.13487 -0.00002 -0.00055 0.00003 -0.00052 -3.13539 D59 -1.04695 0.00000 -0.00073 0.00000 -0.00073 -1.04768 D60 -3.08632 -0.00002 0.00147 0.00125 0.00272 -3.08360 D61 -0.98538 -0.00003 0.00140 0.00109 0.00248 -0.98290 D62 1.10549 -0.00004 0.00121 0.00116 0.00237 1.10786 D63 1.06609 0.00002 0.00189 0.00066 0.00255 1.06864 D64 -3.11617 0.00001 0.00182 0.00050 0.00232 -3.11385 D65 -1.02530 0.00001 0.00163 0.00057 0.00220 -1.02309 D66 -0.99074 0.00005 0.00171 0.00089 0.00260 -0.98813 D67 1.11020 0.00004 0.00164 0.00073 0.00237 1.11257 D68 -3.08212 0.00003 0.00145 0.00080 0.00225 -3.07987 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.026962 0.001800 NO RMS Displacement 0.005600 0.001200 NO Predicted change in Energy=-3.261220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008971 -0.015962 0.019989 2 6 0 -0.029645 0.008697 1.523307 3 6 0 1.157984 0.063068 2.249452 4 6 0 1.147183 0.034242 3.635110 5 6 0 -0.055258 -0.047411 4.321991 6 6 0 -1.248684 -0.068728 3.614140 7 6 0 -1.228705 -0.046867 2.223636 8 1 0 -2.164827 -0.089017 1.677786 9 6 0 -2.530907 -0.226868 4.380916 10 7 0 -3.531110 0.674005 4.162593 11 6 0 -4.771003 0.461352 4.910330 12 6 0 -5.650359 -0.589753 4.251109 13 1 0 -5.913017 -0.290628 3.236055 14 1 0 -5.120377 -1.539586 4.212771 15 1 0 -6.570312 -0.729535 4.818569 16 1 0 -4.522108 0.154059 5.925765 17 1 0 -5.290275 1.418102 4.962156 18 6 0 -3.324120 1.995863 3.581707 19 6 0 -2.900328 3.024520 4.622262 20 1 0 -2.809732 4.013195 4.172688 21 1 0 -3.625403 3.083389 5.434184 22 1 0 -1.934603 2.748146 5.046670 23 1 0 -2.574248 1.935420 2.799598 24 1 0 -4.259358 2.294266 3.104948 25 8 0 -2.659190 -1.158035 5.156939 26 1 0 -0.079006 -0.106544 5.401712 27 1 0 2.079408 0.067118 4.182657 28 1 0 2.100690 0.120195 1.718983 29 1 0 0.228751 -1.016528 -0.345246 30 1 0 -0.975293 0.267730 -0.393614 31 1 0 0.746206 0.664116 -0.372901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503663 0.000000 3 C 2.517645 1.393092 0.000000 4 C 3.795829 2.417703 1.386000 0.000000 5 C 4.302366 2.799363 2.404076 1.387205 0.000000 6 C 3.802314 2.421494 2.769800 2.398170 1.387721 7 C 2.518881 1.389709 2.389359 2.764721 2.404178 8 H 2.720541 2.142992 3.375057 3.849120 3.382873 9 C 5.042056 3.804962 4.270260 3.762015 2.482844 10 N 5.481120 4.434943 5.101074 4.751206 3.553504 11 C 6.842529 5.844424 6.510897 6.069064 4.779459 12 C 7.075087 6.276262 7.126453 6.853860 5.621771 13 H 6.728765 6.134914 7.148255 7.078928 5.962529 14 H 6.784344 5.962043 6.770594 6.487908 5.281472 15 H 8.160070 7.360983 8.182613 7.844977 6.569461 16 H 7.434750 6.291660 6.766610 6.115744 4.750308 17 H 7.373854 6.440989 7.125653 6.716918 5.473842 18 C 5.265309 4.363416 5.059630 4.882966 3.925359 19 C 6.227792 5.190330 5.556107 5.128214 4.197778 20 H 6.428318 5.548343 5.919891 5.637219 4.908965 21 H 7.210968 6.138254 6.491968 5.942351 4.876967 22 H 6.051105 4.852580 4.959654 4.342256 3.445611 23 H 4.256144 3.437468 4.211641 4.261644 3.548888 24 H 5.737588 5.061214 5.920956 5.883831 4.963779 25 O 5.892049 4.634550 4.951302 4.269188 2.951455 26 H 5.382941 3.880430 3.390524 2.155051 1.081600 27 H 4.657900 3.394651 2.141569 1.081633 2.142272 28 H 2.712156 2.142206 1.083215 2.141987 3.384059 29 H 1.091349 2.146939 2.959977 4.217923 4.775244 30 H 1.088727 2.153122 3.402728 4.559610 4.814842 31 H 1.089570 2.151075 2.721682 4.076969 4.815664 6 7 8 9 10 6 C 0.000000 7 C 1.390820 0.000000 8 H 2.142241 1.084460 0.000000 9 C 1.502349 2.526260 2.731287 0.000000 10 N 2.462097 3.095203 2.936527 1.363687 0.000000 11 C 3.790491 4.474873 4.188603 2.402489 1.463443 12 C 4.477939 4.894527 4.361382 3.143169 2.469035 13 H 4.684890 4.798666 4.064207 3.571196 2.731752 14 H 4.184710 4.618440 4.155186 2.908068 2.725486 15 H 5.496094 5.977666 5.448218 4.094021 3.411302 16 H 4.013546 4.959097 4.864276 2.548832 2.088348 17 H 4.512458 5.112923 4.777752 3.264640 2.070663 18 C 2.927631 3.226123 3.052146 2.491677 1.458624 19 C 3.648619 4.240419 4.347990 3.281195 2.476713 20 H 4.405785 4.773108 4.844438 4.254320 3.416238 21 H 4.347090 5.084318 5.129129 3.642127 2.725980 22 H 3.233792 4.034838 4.410428 3.106366 2.762696 23 H 2.537166 2.464079 2.350412 2.679167 2.089141 24 H 3.860982 3.929692 3.479064 3.312364 2.067415 25 O 2.357191 3.447499 3.673105 1.218910 2.259500 26 H 2.136584 3.380168 4.268323 2.658632 3.749893 27 H 3.379032 3.846344 4.930749 4.623931 5.643282 28 H 3.853001 3.371565 4.270843 5.353320 6.164017 29 H 4.331037 3.108629 3.268357 5.529547 6.108607 30 H 4.031134 2.648242 2.415153 5.045860 5.239874 31 H 4.518090 3.338828 3.639594 5.842269 6.234279 11 12 13 14 15 11 C 0.000000 12 C 1.520743 0.000000 13 H 2.161681 1.090321 0.000000 14 H 2.147651 1.088363 1.772611 0.000000 15 H 2.159664 1.089892 1.768906 1.767904 0.000000 16 H 1.089719 2.151902 3.060542 2.482078 2.490334 17 H 1.089817 2.160261 2.507387 3.055874 2.504288 18 C 2.492676 3.541877 3.471298 4.015493 4.415358 19 C 3.186258 4.556687 4.689144 5.091893 5.253594 20 H 4.123868 5.409477 5.388001 6.014489 6.087086 21 H 2.908934 4.357990 4.631300 5.009860 4.856939 22 H 3.645981 5.057798 5.323556 5.406403 5.799663 23 H 3.384346 4.236253 4.036479 4.533818 5.210255 24 H 2.623120 3.400902 3.071393 4.082530 4.173773 25 O 2.672636 3.176565 3.876801 2.663546 3.949049 26 H 4.751715 5.709409 6.225725 5.374255 6.547155 27 H 6.900221 7.757929 8.056234 7.376945 8.709575 28 H 7.584276 8.185013 8.166381 7.817779 9.247473 29 H 7.402888 7.474795 7.146606 7.047148 8.542519 30 H 6.525084 6.645673 6.153648 6.454991 7.711397 31 H 7.641546 7.991852 7.634223 7.765404 9.078825 16 17 18 19 20 16 H 0.000000 17 H 1.765341 0.000000 18 C 3.212791 2.470873 0.000000 19 C 3.545256 2.899648 1.523315 0.000000 20 H 4.571482 3.675713 2.164136 1.089863 0.000000 21 H 3.102693 2.401623 2.169137 1.090146 1.766701 22 H 3.767927 3.610636 2.154716 1.090472 1.769193 23 H 4.091494 3.510139 1.085198 2.148155 2.501595 24 H 3.550568 2.297754 1.091337 2.163903 2.489217 25 O 2.404818 3.687416 3.587557 4.223482 5.266217 26 H 4.481484 5.447484 4.273558 4.286136 5.093095 27 H 6.828323 7.532928 5.768822 5.808378 6.282938 28 H 7.845994 8.174907 6.034603 6.471037 6.729663 29 H 7.954026 8.034650 6.092484 7.127226 7.412303 30 H 7.247577 6.973285 4.930173 6.038598 6.184237 31 H 8.227301 8.091380 5.829239 6.619695 6.672586 21 22 23 24 25 21 H 0.000000 22 H 1.766736 0.000000 23 H 3.060033 2.473662 0.000000 24 H 2.539677 3.062806 1.749744 0.000000 25 O 4.358911 3.974347 3.890211 4.323146 0.000000 26 H 4.770079 3.423237 4.143290 5.339884 2.796944 27 H 6.573361 4.903745 5.201915 6.804528 4.990444 28 H 7.441195 5.853480 5.130090 6.862776 6.009149 29 H 8.066328 6.922835 5.144011 6.558074 6.215648 30 H 6.993872 6.055529 3.941377 5.208826 5.973019 31 H 7.660684 6.395441 4.765121 6.309397 6.745079 26 27 28 29 30 26 H 0.000000 27 H 2.484956 0.000000 28 H 4.285438 2.464338 0.000000 29 H 5.826690 5.010102 3.009540 0.000000 30 H 5.876156 5.505788 3.734501 1.761074 0.000000 31 H 5.883965 4.784029 2.550775 1.758719 1.766666 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.404342 -2.072660 -0.093846 2 6 0 -2.655041 -0.769063 -0.107315 3 6 0 -3.330411 0.440263 0.041386 4 6 0 -2.651782 1.647117 -0.021561 5 6 0 -1.280879 1.666587 -0.232707 6 6 0 -0.588488 0.469622 -0.349498 7 6 0 -1.278102 -0.736845 -0.292501 8 1 0 -0.732830 -1.666904 -0.409644 9 6 0 0.883332 0.522156 -0.646209 10 7 0 1.731868 -0.176104 0.161294 11 6 0 3.152521 -0.118332 -0.185223 12 6 0 3.498535 -1.094877 -1.298458 13 1 0 3.262821 -2.117062 -1.001176 14 1 0 2.929776 -0.847782 -2.192881 15 1 0 4.560442 -1.041386 -1.537952 16 1 0 3.399619 0.897716 -0.491942 17 1 0 3.719161 -0.348615 0.716770 18 6 0 1.394567 -0.616445 1.510334 19 6 0 1.627464 0.473132 2.549117 20 1 0 1.423696 0.099437 3.552428 21 1 0 2.657166 0.829890 2.519846 22 1 0 0.967597 1.319303 2.354952 23 1 0 0.357615 -0.935077 1.539661 24 1 0 2.004614 -1.494148 1.730554 25 8 0 1.283584 1.161536 -1.603671 26 1 0 -0.742204 2.600461 -0.319700 27 1 0 -3.193715 2.577001 0.085944 28 1 0 -4.401939 0.432198 0.199875 29 1 0 -3.882285 -2.251797 -1.058482 30 1 0 -2.738027 -2.909856 0.107286 31 1 0 -4.187494 -2.066877 0.663652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1309269 0.4047213 0.3985325 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.6090214413 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.016123 0.000508 0.000011 Ang= 1.85 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -597.458829504 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.000038028 -0.000015727 -0.000082364 2 6 -0.000018876 -0.000000210 -0.000012897 3 6 0.000013018 -0.000020996 -0.000027676 4 6 0.000056020 0.000012406 -0.000032593 5 6 0.000064978 -0.000015323 0.000044113 6 6 -0.000123389 -0.000009679 -0.000200525 7 6 -0.000019106 0.000009564 0.000157389 8 1 0.000018293 -0.000023709 -0.000053952 9 6 -0.000053496 0.000148232 0.000132289 10 7 -0.000006131 -0.000083287 -0.000058287 11 6 0.000023764 0.000024536 0.000002417 12 6 -0.000047010 -0.000028641 0.000005819 13 1 0.000011448 -0.000024457 -0.000029578 14 1 0.000058899 0.000027931 0.000031062 15 1 0.000013133 0.000012878 -0.000003513 16 1 0.000005970 0.000023458 0.000051495 17 1 -0.000021466 -0.000026457 -0.000026877 18 6 -0.000041064 -0.000093956 -0.000036312 19 6 0.000010417 0.000051198 0.000043322 20 1 -0.000004196 0.000007666 -0.000004871 21 1 -0.000009188 -0.000010015 0.000010256 22 1 0.000020343 -0.000027366 0.000007669 23 1 -0.000000690 0.000015808 -0.000009253 24 1 0.000026572 0.000061232 -0.000011383 25 8 0.000020498 -0.000030062 0.000014042 26 1 0.000003362 0.000006052 0.000016511 27 1 0.000000076 -0.000005540 0.000025420 28 1 0.000011544 0.000006446 -0.000003795 29 1 0.000004802 -0.000010668 0.000036553 30 1 0.000006733 0.000011550 0.000017065 31 1 0.000012771 0.000007137 -0.000001548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200525 RMS 0.000046694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166235 RMS 0.000036485 Search for a local minimum. Step number 12 out of a maximum of 163 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 1 3 2 4 5 6 7 8 9 10 11 12 DE= 1.02D-05 DEPred=-3.26D-06 R=-3.12D+00 Trust test=-3.12D+00 RLast= 2.68D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00362 0.00398 0.00623 0.00713 Eigenvalues --- 0.01063 0.01261 0.01501 0.01821 0.02091 Eigenvalues --- 0.02106 0.02122 0.02140 0.02153 0.02228 Eigenvalues --- 0.02378 0.04262 0.04475 0.04787 0.05398 Eigenvalues --- 0.05436 0.05559 0.05609 0.05649 0.05826 Eigenvalues --- 0.05944 0.07076 0.07334 0.09357 0.09762 Eigenvalues --- 0.12879 0.13351 0.15670 0.15806 0.15995 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16020 Eigenvalues --- 0.16051 0.16173 0.16400 0.16677 0.17304 Eigenvalues --- 0.21779 0.22024 0.22495 0.23376 0.23507 Eigenvalues --- 0.24673 0.24791 0.25330 0.26361 0.29087 Eigenvalues --- 0.29618 0.29962 0.31202 0.33041 0.33913 Eigenvalues --- 0.34059 0.34104 0.34109 0.34126 0.34157 Eigenvalues --- 0.34231 0.34258 0.34290 0.34417 0.34646 Eigenvalues --- 0.34733 0.35043 0.35067 0.35184 0.35352 Eigenvalues --- 0.35693 0.36029 0.37192 0.41631 0.42374 Eigenvalues --- 0.44685 0.46154 0.46420 0.47441 0.50487 Eigenvalues --- 0.62112 0.91572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.45172107D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21171 0.34237 -0.75522 0.21532 -0.01418 Iteration 1 RMS(Cart)= 0.00351707 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000930 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84151 0.00003 -0.00005 0.00008 0.00003 2.84154 R2 2.06235 -0.00001 -0.00001 0.00000 -0.00001 2.06234 R3 2.05739 -0.00001 0.00003 -0.00004 -0.00001 2.05739 R4 2.05899 0.00002 0.00006 -0.00002 0.00004 2.05903 R5 2.63256 0.00003 0.00000 -0.00002 -0.00001 2.63255 R6 2.62617 0.00003 -0.00003 0.00006 0.00003 2.62620 R7 2.61916 0.00002 -0.00005 0.00005 0.00000 2.61916 R8 2.04698 0.00001 -0.00001 0.00001 0.00000 2.04698 R9 2.62144 0.00005 0.00008 -0.00005 0.00004 2.62147 R10 2.04399 0.00001 0.00001 -0.00001 0.00000 2.04399 R11 2.62241 0.00011 -0.00012 0.00014 0.00002 2.62244 R12 2.04393 0.00002 0.00003 0.00000 0.00003 2.04395 R13 2.62827 -0.00006 0.00003 -0.00007 -0.00004 2.62823 R14 2.83903 0.00005 -0.00011 0.00010 -0.00001 2.83902 R15 2.04933 0.00001 -0.00003 0.00003 0.00000 2.04933 R16 2.57699 -0.00007 0.00016 0.00007 0.00023 2.57722 R17 2.30341 0.00003 -0.00003 0.00001 -0.00002 2.30339 R18 2.76551 -0.00003 0.00011 -0.00013 -0.00002 2.76549 R19 2.75640 -0.00001 0.00005 0.00010 0.00015 2.75655 R20 2.87379 0.00000 -0.00013 0.00002 -0.00010 2.87368 R21 2.05927 0.00004 0.00007 -0.00001 0.00005 2.05933 R22 2.05946 -0.00001 0.00004 -0.00007 -0.00003 2.05942 R23 2.06041 0.00002 -0.00001 0.00001 0.00000 2.06040 R24 2.05671 0.00000 -0.00004 0.00004 0.00000 2.05671 R25 2.05960 -0.00002 0.00003 -0.00004 -0.00001 2.05959 R26 2.87865 0.00007 -0.00009 0.00014 0.00004 2.87869 R27 2.05073 0.00000 0.00005 -0.00004 0.00001 2.05074 R28 2.06233 0.00000 -0.00008 0.00004 -0.00004 2.06228 R29 2.05954 0.00001 0.00002 0.00001 0.00003 2.05957 R30 2.06008 0.00002 0.00002 0.00001 0.00003 2.06011 R31 2.06069 0.00003 0.00005 -0.00002 0.00003 2.06072 A1 1.93116 -0.00004 0.00005 -0.00008 -0.00003 1.93114 A2 1.94264 -0.00001 0.00000 -0.00005 -0.00005 1.94259 A3 1.93885 0.00000 -0.00009 0.00008 -0.00001 1.93884 A4 1.88083 0.00003 0.00016 0.00000 0.00016 1.88099 A5 1.87612 0.00002 -0.00003 0.00004 0.00001 1.87613 A6 1.89182 0.00001 -0.00008 0.00000 -0.00008 1.89174 A7 2.10604 -0.00001 0.00009 -0.00001 0.00007 2.10611 A8 2.11184 -0.00001 -0.00016 -0.00001 -0.00017 2.11167 A9 2.06513 0.00002 0.00007 0.00002 0.00009 2.06522 A10 2.11024 -0.00002 -0.00010 0.00002 -0.00008 2.11017 A11 2.08142 0.00001 0.00004 -0.00001 0.00003 2.08145 A12 2.09148 0.00000 0.00006 -0.00001 0.00005 2.09154 A13 2.09788 -0.00001 0.00004 -0.00007 -0.00003 2.09785 A14 2.09295 0.00003 0.00015 0.00003 0.00018 2.09313 A15 2.09232 -0.00002 -0.00020 0.00004 -0.00015 2.09217 A16 2.08723 0.00001 0.00005 0.00008 0.00012 2.08735 A17 2.11361 -0.00001 -0.00025 0.00012 -0.00013 2.11348 A18 2.08228 0.00000 0.00020 -0.00020 0.00001 2.08229 A19 2.09136 -0.00003 -0.00007 -0.00005 -0.00012 2.09124 A20 2.06606 0.00001 0.00024 -0.00032 -0.00007 2.06598 A21 2.12255 0.00002 -0.00022 0.00036 0.00014 2.12270 A22 2.11396 0.00003 0.00002 0.00000 0.00002 2.11398 A23 2.08598 -0.00007 -0.00020 -0.00004 -0.00023 2.08575 A24 2.08313 0.00004 0.00017 0.00004 0.00021 2.08334 A25 2.06546 -0.00002 -0.00024 0.00041 0.00017 2.06563 A26 2.08883 -0.00002 -0.00004 -0.00018 -0.00021 2.08862 A27 2.12869 0.00004 0.00027 -0.00024 0.00003 2.12872 A28 2.03043 0.00002 -0.00006 -0.00046 -0.00053 2.02990 A29 2.16319 -0.00005 -0.00126 -0.00002 -0.00129 2.16190 A30 2.04361 0.00003 0.00029 -0.00011 0.00016 2.04378 A31 1.94858 -0.00013 -0.00004 -0.00020 -0.00024 1.94834 A32 1.90030 0.00005 0.00024 -0.00036 -0.00012 1.90019 A33 1.87593 0.00004 -0.00012 0.00041 0.00029 1.87622 A34 1.91888 0.00001 -0.00021 -0.00001 -0.00022 1.91866 A35 1.93038 0.00004 0.00004 0.00027 0.00030 1.93068 A36 1.88817 -0.00002 0.00010 -0.00010 -0.00001 1.88817 A37 1.93183 0.00004 0.00024 0.00007 0.00032 1.93214 A38 1.91442 -0.00011 -0.00044 0.00021 -0.00023 1.91419 A39 1.92947 0.00001 0.00001 -0.00007 -0.00006 1.92940 A40 1.90069 0.00002 0.00011 -0.00031 -0.00021 1.90048 A41 1.89290 0.00000 0.00008 0.00002 0.00010 1.89300 A42 1.89382 0.00004 0.00000 0.00008 0.00008 1.89390 A43 1.95995 -0.00017 -0.00028 0.00010 -0.00018 1.95977 A44 1.91198 0.00005 -0.00005 0.00006 0.00001 1.91199 A45 1.87565 0.00010 0.00014 0.00005 0.00019 1.87584 A46 1.91524 0.00003 0.00046 -0.00018 0.00028 1.91552 A47 1.93070 0.00001 -0.00018 -0.00002 -0.00019 1.93051 A48 1.86768 -0.00003 -0.00009 -0.00002 -0.00011 1.86757 A49 1.93257 0.00002 0.00014 -0.00003 0.00011 1.93267 A50 1.93925 -0.00001 -0.00046 0.00005 -0.00041 1.93884 A51 1.91887 -0.00003 0.00014 -0.00003 0.00010 1.91897 A52 1.88970 0.00000 0.00006 0.00000 0.00006 1.88976 A53 1.89320 0.00001 0.00010 -0.00001 0.00009 1.89329 A54 1.88899 0.00001 0.00003 0.00003 0.00006 1.88904 D1 1.37660 0.00000 -0.00047 0.00118 0.00071 1.37732 D2 -1.74412 0.00000 -0.00058 0.00147 0.00089 -1.74322 D3 -2.81575 0.00001 -0.00023 0.00110 0.00087 -2.81489 D4 0.34671 0.00001 -0.00034 0.00139 0.00105 0.34776 D5 -0.70583 0.00000 -0.00040 0.00112 0.00072 -0.70511 D6 2.45664 0.00001 -0.00051 0.00141 0.00090 2.45754 D7 -3.09801 0.00000 -0.00055 0.00044 -0.00011 -3.09812 D8 0.03454 0.00000 -0.00031 0.00029 -0.00002 0.03452 D9 0.02325 -0.00001 -0.00044 0.00015 -0.00029 0.02296 D10 -3.12737 0.00000 -0.00021 0.00001 -0.00020 -3.12758 D11 3.10417 0.00000 0.00039 -0.00049 -0.00010 3.10407 D12 -0.02116 0.00001 0.00075 -0.00032 0.00043 -0.02073 D13 -0.01702 0.00001 0.00028 -0.00021 0.00007 -0.01695 D14 3.14083 0.00002 0.00064 -0.00003 0.00061 3.14144 D15 -0.00194 0.00000 0.00017 0.00005 0.00022 -0.00172 D16 3.13067 0.00000 0.00013 0.00000 0.00014 3.13081 D17 -3.13445 0.00000 -0.00006 0.00019 0.00013 -3.13432 D18 -0.00184 -0.00001 -0.00010 0.00015 0.00005 -0.00179 D19 -0.02600 0.00000 0.00027 -0.00020 0.00007 -0.02592 D20 3.10299 0.00000 0.00000 -0.00008 -0.00008 3.10291 D21 3.12457 0.00001 0.00030 -0.00015 0.00015 3.12472 D22 -0.02963 0.00000 0.00004 -0.00003 0.00000 -0.02963 D23 0.03208 0.00000 -0.00043 0.00014 -0.00029 0.03179 D24 3.08902 -0.00002 -0.00093 0.00000 -0.00093 3.08809 D25 -3.09714 0.00000 -0.00016 0.00002 -0.00014 -3.09728 D26 -0.04020 -0.00001 -0.00066 -0.00012 -0.00078 -0.04098 D27 -0.01050 0.00000 0.00015 0.00007 0.00022 -0.01029 D28 3.11485 -0.00001 -0.00021 -0.00011 -0.00032 3.11453 D29 -3.06463 0.00001 0.00064 0.00025 0.00089 -3.06374 D30 0.06073 0.00000 0.00028 0.00007 0.00035 0.06108 D31 2.23386 0.00007 0.00054 0.00311 0.00365 2.23751 D32 -0.92861 -0.00001 -0.00003 0.00266 0.00263 -0.92597 D33 -0.99397 0.00005 0.00004 0.00295 0.00298 -0.99099 D34 2.12675 -0.00003 -0.00053 0.00250 0.00197 2.12871 D35 3.11863 -0.00010 0.00039 0.00021 0.00060 3.11924 D36 -0.35419 -0.00010 -0.00318 -0.00191 -0.00509 -0.35928 D37 -0.00158 -0.00002 0.00098 0.00067 0.00165 0.00006 D38 2.80877 -0.00002 -0.00260 -0.00145 -0.00405 2.80473 D39 -1.41808 0.00006 0.00070 0.00103 0.00174 -1.41634 D40 0.70373 0.00003 0.00058 0.00065 0.00122 0.70496 D41 2.74523 0.00006 0.00076 0.00056 0.00131 2.74654 D42 2.03140 0.00007 0.00432 0.00298 0.00731 2.03871 D43 -2.12997 0.00004 0.00419 0.00260 0.00679 -2.12318 D44 -0.08848 0.00007 0.00437 0.00251 0.00688 -0.08160 D45 -1.46749 0.00001 0.00512 0.00199 0.00711 -1.46038 D46 0.66531 -0.00002 0.00548 0.00187 0.00735 0.67267 D47 2.68856 0.00004 0.00542 0.00191 0.00733 2.69589 D48 1.34058 0.00001 0.00146 -0.00021 0.00125 1.34183 D49 -2.80980 -0.00002 0.00182 -0.00033 0.00149 -2.80831 D50 -0.78655 0.00003 0.00176 -0.00029 0.00147 -0.78508 D51 -1.03795 0.00002 0.00122 -0.00176 -0.00054 -1.03848 D52 1.05976 0.00000 0.00123 -0.00197 -0.00074 1.05902 D53 -3.13572 -0.00001 0.00096 -0.00179 -0.00082 -3.13654 D54 3.13421 0.00003 0.00109 -0.00117 -0.00008 3.13413 D55 -1.05127 0.00001 0.00109 -0.00137 -0.00028 -1.05155 D56 1.03644 0.00000 0.00082 -0.00119 -0.00037 1.03607 D57 1.05009 0.00002 0.00108 -0.00120 -0.00012 1.04996 D58 -3.13539 0.00000 0.00108 -0.00141 -0.00033 -3.13572 D59 -1.04768 -0.00001 0.00081 -0.00122 -0.00041 -1.04809 D60 -3.08360 -0.00002 0.00176 -0.00050 0.00125 -3.08234 D61 -0.98290 -0.00001 0.00163 -0.00050 0.00113 -0.98177 D62 1.10786 -0.00002 0.00146 -0.00045 0.00101 1.10886 D63 1.06864 0.00000 0.00168 -0.00052 0.00116 1.06980 D64 -3.11385 0.00001 0.00155 -0.00052 0.00104 -3.11281 D65 -1.02309 0.00000 0.00138 -0.00047 0.00091 -1.02218 D66 -0.98813 0.00001 0.00162 -0.00037 0.00124 -0.98689 D67 1.11257 0.00002 0.00149 -0.00037 0.00112 1.11368 D68 -3.07987 0.00000 0.00132 -0.00032 0.00099 -3.07887 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.016289 0.001800 NO RMS Displacement 0.003517 0.001200 NO Predicted change in Energy=-1.820764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008735 -0.015374 0.020173 2 6 0 -0.029708 0.009339 1.523502 3 6 0 1.157778 0.061998 2.249995 4 6 0 1.146407 0.033332 3.635651 5 6 0 -0.056438 -0.046701 4.322053 6 6 0 -1.249693 -0.066651 3.613850 7 6 0 -1.229124 -0.044703 2.223376 8 1 0 -2.164941 -0.086074 1.676945 9 6 0 -2.532191 -0.224282 4.380260 10 7 0 -3.533468 0.674917 4.159234 11 6 0 -4.772875 0.462401 4.907797 12 6 0 -5.649391 -0.593551 4.252682 13 1 0 -5.913212 -0.299247 3.236523 14 1 0 -5.116519 -1.541897 4.217737 15 1 0 -6.568715 -0.733911 4.821014 16 1 0 -4.523166 0.159426 5.924361 17 1 0 -5.294464 1.418053 4.956161 18 6 0 -3.325083 1.997675 3.580698 19 6 0 -2.897085 3.023097 4.622757 20 1 0 -2.806632 4.012916 4.175644 21 1 0 -3.620054 3.080411 5.436689 22 1 0 -1.930557 2.744449 5.043871 23 1 0 -2.577155 1.937396 2.796712 24 1 0 -4.260693 2.299203 3.106695 25 8 0 -2.660072 -1.154335 5.157672 26 1 0 -0.080564 -0.105758 5.401783 27 1 0 2.078368 0.064980 4.183721 28 1 0 2.100739 0.117732 1.719829 29 1 0 0.226910 -1.016459 -0.344975 30 1 0 -0.974313 0.270559 -0.393611 31 1 0 0.748026 0.663078 -0.372541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503679 0.000000 3 C 2.517707 1.393085 0.000000 4 C 3.795841 2.417642 1.385999 0.000000 5 C 4.302259 2.799239 2.404072 1.387224 0.000000 6 C 3.802252 2.421506 2.769940 2.398284 1.387734 7 C 2.518792 1.389728 2.389434 2.764734 2.404088 8 H 2.720132 2.142865 3.375022 3.849131 3.382888 9 C 5.042007 3.805005 4.270346 3.762033 2.482795 10 N 5.480152 4.434683 5.101828 4.752578 3.554852 11 C 6.842088 5.844344 6.511289 6.069626 4.779859 12 C 7.075693 6.276364 7.125872 6.852488 5.620051 13 H 6.729661 6.135575 7.148611 7.078710 5.961874 14 H 6.785225 5.961618 6.768404 6.484167 5.277396 15 H 8.160742 7.361020 8.181828 7.843268 6.567417 16 H 7.434385 6.291363 6.766357 6.115403 4.749898 17 H 7.372762 6.440907 7.126966 6.719079 5.475811 18 C 5.265726 4.364062 5.060994 4.884249 3.925954 19 C 6.225644 5.187482 5.553379 5.124734 4.193251 20 H 6.428319 5.547414 5.918989 5.635176 4.905659 21 H 7.208617 6.134745 6.487952 5.936967 4.870379 22 H 6.045458 4.846344 4.953696 4.336006 3.438584 23 H 4.256673 3.439180 4.214943 4.265465 3.552086 24 H 5.741344 5.064703 5.924428 5.886484 4.965492 25 O 5.892429 4.634667 4.950761 4.268066 2.950258 26 H 5.382849 3.880322 3.390487 2.155001 1.081613 27 H 4.658067 3.394678 2.141679 1.081634 2.142196 28 H 2.712274 2.142218 1.083216 2.142019 3.384084 29 H 1.091344 2.146933 2.960313 4.218165 4.775130 30 H 1.088722 2.153100 3.402640 4.559460 4.814627 31 H 1.089591 2.151099 2.721560 4.076873 4.815617 6 7 8 9 10 6 C 0.000000 7 C 1.390799 0.000000 8 H 2.142348 1.084459 0.000000 9 C 1.502343 2.526338 2.731646 0.000000 10 N 2.462315 3.094414 2.934916 1.363807 0.000000 11 C 3.790384 4.474533 4.188144 2.402185 1.463434 12 C 4.476949 4.894699 4.362722 3.141588 2.468781 13 H 4.684537 4.799160 4.065373 3.570022 2.731954 14 H 4.182509 4.618540 4.157747 2.905387 2.724654 15 H 5.494950 5.977789 5.449595 4.092373 3.411081 16 H 4.013129 4.958798 4.864364 2.548620 2.088279 17 H 4.512906 5.112217 4.775937 3.264825 2.070858 18 C 2.927420 3.225938 3.051592 2.490998 1.458703 19 C 3.643945 4.236805 4.345202 3.276801 2.476647 20 H 4.402561 4.771180 4.843241 4.251004 3.416255 21 H 4.341123 5.080184 5.126369 3.635998 2.725030 22 H 3.226580 4.028221 4.404882 3.100920 2.763126 23 H 2.538912 2.464674 2.349091 2.680018 2.089222 24 H 3.862718 3.932500 3.482227 3.313256 2.067606 25 O 2.357035 3.448041 3.674479 1.218901 2.259616 26 H 2.136609 3.380117 4.268423 2.658577 3.751790 27 H 3.379063 3.846359 4.930761 4.623802 5.644937 28 H 3.853142 3.371636 4.270761 5.353402 6.164855 29 H 4.330679 3.108178 3.267220 5.528836 6.106479 30 H 4.031040 2.648195 2.414950 5.045958 5.238432 31 H 4.518263 3.338991 3.639643 5.842632 6.234446 11 12 13 14 15 11 C 0.000000 12 C 1.520688 0.000000 13 H 2.161859 1.090318 0.000000 14 H 2.147437 1.088362 1.772477 0.000000 15 H 2.159569 1.089889 1.768963 1.767952 0.000000 16 H 1.089748 2.151713 3.060569 2.481760 2.489919 17 H 1.089801 2.160419 2.507813 3.055853 2.504582 18 C 2.492861 3.545197 3.477459 4.017914 4.418268 19 C 3.187004 4.559856 4.696449 5.092062 5.256927 20 H 4.124114 5.413572 5.396994 6.016087 6.091153 21 H 2.909071 4.360972 4.639116 5.009089 4.860320 22 H 3.647606 5.059442 5.328427 5.404221 5.801824 23 H 3.384298 4.238416 4.040455 4.535764 5.212123 24 H 2.623002 3.407315 3.082145 4.089119 4.179191 25 O 2.672117 3.173250 3.873617 2.658536 3.945578 26 H 4.752327 5.707032 6.224594 5.368921 6.544309 27 H 6.900851 7.756073 8.055755 7.372218 8.707261 28 H 7.584755 8.184485 8.166862 7.815544 9.246733 29 H 7.401114 7.473166 7.144411 7.046039 8.540948 30 H 6.524630 6.647637 6.155914 6.458127 7.713534 31 H 7.642159 7.993670 7.636983 7.766947 9.080710 16 17 18 19 20 16 H 0.000000 17 H 1.765348 0.000000 18 C 3.210501 2.471097 0.000000 19 C 3.541034 2.904263 1.523338 0.000000 20 H 4.566606 3.678563 2.164243 1.089878 0.000000 21 H 3.096060 2.407901 2.168877 1.090163 1.766765 22 H 3.765531 3.617027 2.154820 1.090486 1.769275 23 H 4.090271 3.509516 1.085202 2.148381 2.502379 24 H 3.547785 2.294696 1.091313 2.163768 2.488727 25 O 2.405182 3.687521 3.586677 4.218204 5.261782 26 H 4.481085 5.450260 4.274071 4.281285 5.089041 27 H 6.827810 7.535656 5.770288 5.805027 6.280883 28 H 7.845760 8.176412 6.036271 6.468878 6.729471 29 H 7.953018 8.032089 6.092008 7.124304 7.411679 30 H 7.247308 6.971406 4.929927 6.036345 6.183908 31 H 8.227400 8.091770 5.830907 6.618876 6.674054 21 22 23 24 25 21 H 0.000000 22 H 1.766798 0.000000 23 H 3.060000 2.473691 0.000000 24 H 2.539602 3.062748 1.749655 0.000000 25 O 4.351148 3.968080 3.890990 4.323820 0.000000 26 H 4.762444 3.416760 4.146546 5.340856 2.795169 27 H 6.567706 4.898049 5.206114 6.807013 4.988799 28 H 7.437741 5.848097 5.133571 6.866588 6.008514 29 H 8.062947 6.916556 5.143757 6.560961 6.215528 30 H 6.991967 6.049855 3.940255 5.212277 5.974014 31 H 7.659685 6.390965 4.767062 6.314211 6.745471 26 27 28 29 30 26 H 0.000000 27 H 2.484716 0.000000 28 H 4.285420 2.464559 0.000000 29 H 5.826590 5.010638 3.010156 0.000000 30 H 5.875968 5.505732 3.734425 1.761169 0.000000 31 H 5.883919 4.784042 2.550539 1.758740 1.766626 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.404480 -2.072668 -0.086231 2 6 0 -2.655005 -0.769212 -0.104735 3 6 0 -3.330374 0.440919 0.037205 4 6 0 -2.651313 1.647282 -0.030323 5 6 0 -1.280088 1.665362 -0.239617 6 6 0 -0.587766 0.467737 -0.350033 7 6 0 -1.277791 -0.738234 -0.288212 8 1 0 -0.732892 -1.669090 -0.400658 9 6 0 0.884232 0.518729 -0.646098 10 7 0 1.732089 -0.179059 0.162729 11 6 0 3.152814 -0.121615 -0.183507 12 6 0 3.498246 -1.097536 -1.297395 13 1 0 3.262560 -2.119964 -1.000936 14 1 0 2.928962 -0.849750 -2.191291 15 1 0 4.560030 -1.043846 -1.537380 16 1 0 3.400154 0.894501 -0.489909 17 1 0 3.719480 -0.352349 0.718333 18 6 0 1.394498 -0.611283 1.514406 19 6 0 1.623822 0.485907 2.545979 20 1 0 1.421259 0.118294 3.551794 21 1 0 2.652500 0.845436 2.514120 22 1 0 0.961427 1.328795 2.346149 23 1 0 0.358359 -0.932462 1.544792 24 1 0 2.006511 -1.485880 1.741306 25 8 0 1.285101 1.155668 -1.604916 26 1 0 -0.741123 2.598743 -0.330193 27 1 0 -3.192976 2.577903 0.072045 28 1 0 -4.402145 0.433826 0.194089 29 1 0 -3.880368 -2.256642 -1.050967 30 1 0 -2.738673 -2.908838 0.120736 31 1 0 -4.189264 -2.062942 0.669565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1312785 0.4047909 0.3986109 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.6720474992 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001971 0.000155 0.000021 Ang= 0.23 deg. 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(RM062X) = -597.458829840 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.000015484 0.000009054 -0.000074500 2 6 -0.000024582 -0.000003013 -0.000020829 3 6 0.000008704 -0.000004649 -0.000030117 4 6 0.000010631 0.000015089 -0.000000203 5 6 0.000083568 -0.000018171 0.000064628 6 6 -0.000109489 -0.000000831 -0.000193169 7 6 -0.000000959 -0.000007796 0.000117490 8 1 0.000003892 -0.000011153 -0.000028688 9 6 -0.000080737 0.000073263 0.000064961 10 7 0.000073783 -0.000021712 -0.000068007 11 6 0.000036900 -0.000020577 0.000016291 12 6 -0.000075750 -0.000058591 -0.000001073 13 1 0.000014008 0.000008345 -0.000011940 14 1 0.000033885 0.000026222 0.000042983 15 1 0.000009209 0.000005013 -0.000007433 16 1 -0.000023483 0.000025439 0.000076396 17 1 -0.000014006 -0.000013607 -0.000049531 18 6 -0.000039085 -0.000041228 -0.000028846 19 6 -0.000024207 0.000050067 0.000014133 20 1 0.000012431 -0.000002741 0.000004709 21 1 -0.000006308 -0.000007619 0.000011915 22 1 0.000015118 -0.000014751 0.000013361 23 1 0.000013220 0.000029585 -0.000006683 24 1 0.000033683 -0.000000529 -0.000004618 25 8 0.000031780 0.000003143 0.000043143 26 1 -0.000003043 -0.000000882 0.000005369 27 1 0.000011663 -0.000007449 0.000008574 28 1 0.000009750 0.000008455 -0.000003288 29 1 0.000002976 -0.000010547 0.000028759 30 1 0.000004897 -0.000002647 0.000005133 31 1 0.000007038 -0.000005179 0.000011082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193169 RMS 0.000040308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128474 RMS 0.000030135 Search for a local minimum. Step number 13 out of a maximum of 163 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 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -3.36D-07 DEPred=-1.82D-06 R= 1.85D-01 Trust test= 1.85D-01 RLast= 2.05D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00211 0.00359 0.00380 0.00612 0.00647 Eigenvalues --- 0.01052 0.01147 0.01496 0.01839 0.02091 Eigenvalues --- 0.02109 0.02126 0.02138 0.02159 0.02277 Eigenvalues --- 0.02329 0.03633 0.04320 0.05180 0.05408 Eigenvalues --- 0.05440 0.05499 0.05602 0.05655 0.05815 Eigenvalues --- 0.05908 0.07101 0.07238 0.09395 0.09719 Eigenvalues --- 0.12799 0.13437 0.15689 0.15880 0.15993 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16033 0.16225 0.16482 0.16666 0.16973 Eigenvalues --- 0.21641 0.22010 0.22684 0.23107 0.23498 Eigenvalues --- 0.23964 0.24649 0.24945 0.26289 0.28272 Eigenvalues --- 0.29282 0.29922 0.31191 0.32411 0.33900 Eigenvalues --- 0.33990 0.34094 0.34111 0.34118 0.34165 Eigenvalues --- 0.34202 0.34251 0.34277 0.34371 0.34492 Eigenvalues --- 0.34783 0.35038 0.35062 0.35194 0.35338 Eigenvalues --- 0.35659 0.36629 0.37490 0.41552 0.42010 Eigenvalues --- 0.44531 0.45835 0.46438 0.46590 0.48979 Eigenvalues --- 0.63151 0.91228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.65261035D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50574 -0.98559 0.68928 -0.41152 0.20209 Iteration 1 RMS(Cart)= 0.00304442 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84154 0.00003 -0.00001 0.00003 0.00003 2.84157 R2 2.06234 0.00000 0.00002 -0.00001 0.00002 2.06236 R3 2.05739 -0.00001 0.00003 -0.00003 0.00000 2.05738 R4 2.05903 0.00000 0.00006 -0.00005 0.00000 2.05903 R5 2.63255 0.00002 0.00009 -0.00010 -0.00001 2.63254 R6 2.62620 0.00003 -0.00002 0.00005 0.00003 2.62623 R7 2.61916 0.00003 0.00003 0.00003 0.00007 2.61923 R8 2.04698 0.00001 0.00003 -0.00002 0.00002 2.04700 R9 2.62147 0.00002 0.00010 -0.00013 -0.00003 2.62145 R10 2.04399 0.00001 0.00003 -0.00003 0.00001 2.04400 R11 2.62244 0.00011 0.00008 0.00003 0.00012 2.62255 R12 2.04395 0.00001 0.00004 -0.00004 0.00001 2.04396 R13 2.62823 -0.00004 -0.00008 -0.00001 -0.00009 2.62814 R14 2.83902 0.00005 0.00003 -0.00006 -0.00003 2.83899 R15 2.04933 0.00001 0.00004 -0.00002 0.00002 2.04935 R16 2.57722 -0.00007 -0.00001 0.00016 0.00015 2.57737 R17 2.30339 0.00002 0.00003 -0.00002 0.00001 2.30340 R18 2.76549 0.00005 0.00001 0.00014 0.00015 2.76564 R19 2.75655 0.00000 0.00002 0.00007 0.00009 2.75664 R20 2.87368 0.00002 0.00001 0.00004 0.00005 2.87374 R21 2.05933 0.00006 0.00012 -0.00003 0.00009 2.05942 R22 2.05942 -0.00001 0.00004 -0.00009 -0.00005 2.05937 R23 2.06040 0.00002 0.00007 -0.00003 0.00004 2.06044 R24 2.05671 -0.00001 0.00000 -0.00002 -0.00002 2.05669 R25 2.05959 -0.00001 0.00000 0.00000 -0.00001 2.05959 R26 2.87869 0.00005 0.00005 0.00004 0.00008 2.87877 R27 2.05074 0.00001 0.00010 -0.00005 0.00004 2.05078 R28 2.06228 -0.00003 -0.00002 0.00001 -0.00001 2.06227 R29 2.05957 -0.00001 0.00000 0.00002 0.00002 2.05959 R30 2.06011 0.00002 0.00006 -0.00003 0.00003 2.06014 R31 2.06072 0.00003 0.00010 -0.00008 0.00002 2.06074 A1 1.93114 -0.00004 -0.00006 -0.00001 -0.00007 1.93107 A2 1.94259 0.00001 -0.00016 0.00004 -0.00012 1.94247 A3 1.93884 -0.00002 0.00014 0.00003 0.00016 1.93900 A4 1.88099 0.00002 0.00001 -0.00002 -0.00001 1.88098 A5 1.87613 0.00002 0.00004 -0.00001 0.00003 1.87617 A6 1.89174 0.00001 0.00004 -0.00003 0.00001 1.89175 A7 2.10611 -0.00003 0.00002 0.00006 0.00008 2.10619 A8 2.11167 0.00003 -0.00003 -0.00006 -0.00009 2.11158 A9 2.06522 0.00000 0.00001 -0.00001 0.00000 2.06522 A10 2.11017 0.00000 -0.00002 0.00002 0.00000 2.11016 A11 2.08145 0.00000 0.00005 -0.00002 0.00003 2.08148 A12 2.09154 0.00000 -0.00002 0.00000 -0.00003 2.09151 A13 2.09785 0.00000 0.00000 -0.00002 -0.00003 2.09782 A14 2.09313 0.00000 0.00006 0.00001 0.00008 2.09321 A15 2.09217 0.00000 -0.00006 0.00001 -0.00005 2.09212 A16 2.08735 -0.00001 -0.00004 0.00005 0.00002 2.08737 A17 2.11348 0.00001 0.00004 0.00012 0.00016 2.11363 A18 2.08229 0.00000 -0.00001 -0.00017 -0.00018 2.08211 A19 2.09124 -0.00001 0.00003 -0.00005 -0.00002 2.09122 A20 2.06598 0.00000 0.00031 -0.00031 -0.00001 2.06598 A21 2.12270 0.00001 -0.00035 0.00036 0.00001 2.12271 A22 2.11398 0.00002 0.00002 0.00000 0.00002 2.11400 A23 2.08575 -0.00004 -0.00006 -0.00005 -0.00011 2.08564 A24 2.08334 0.00002 0.00004 0.00004 0.00008 2.08342 A25 2.06563 -0.00007 -0.00042 0.00036 -0.00006 2.06557 A26 2.08862 0.00001 0.00014 -0.00026 -0.00012 2.08850 A27 2.12872 0.00006 0.00024 -0.00010 0.00015 2.12886 A28 2.02990 0.00007 -0.00003 -0.00020 -0.00024 2.02966 A29 2.16190 -0.00003 -0.00027 -0.00038 -0.00065 2.16125 A30 2.04378 -0.00004 0.00012 -0.00018 -0.00005 2.04372 A31 1.94834 -0.00003 -0.00032 0.00025 -0.00007 1.94827 A32 1.90019 0.00005 0.00016 0.00007 0.00023 1.90042 A33 1.87622 -0.00001 0.00008 -0.00006 0.00002 1.87624 A34 1.91866 -0.00001 0.00014 -0.00004 0.00010 1.91876 A35 1.93068 0.00001 -0.00004 -0.00014 -0.00018 1.93050 A36 1.88817 0.00000 0.00001 -0.00010 -0.00009 1.88808 A37 1.93214 -0.00001 -0.00006 -0.00001 -0.00008 1.93207 A38 1.91419 -0.00008 -0.00010 0.00020 0.00009 1.91428 A39 1.92940 0.00002 -0.00010 0.00010 0.00000 1.92941 A40 1.90048 0.00004 0.00004 -0.00017 -0.00014 1.90035 A41 1.89300 0.00001 0.00005 -0.00004 0.00001 1.89301 A42 1.89390 0.00002 0.00019 -0.00008 0.00010 1.89401 A43 1.95977 -0.00013 -0.00032 0.00021 -0.00011 1.95966 A44 1.91199 0.00006 0.00000 0.00005 0.00005 1.91204 A45 1.87584 0.00005 0.00008 -0.00001 0.00006 1.87591 A46 1.91552 0.00002 0.00023 -0.00017 0.00005 1.91558 A47 1.93051 0.00002 0.00006 -0.00013 -0.00007 1.93043 A48 1.86757 -0.00002 -0.00004 0.00006 0.00001 1.86759 A49 1.93267 0.00003 0.00009 -0.00004 0.00005 1.93272 A50 1.93884 -0.00001 -0.00020 0.00010 -0.00009 1.93875 A51 1.91897 -0.00001 0.00007 -0.00010 -0.00002 1.91895 A52 1.88976 0.00000 0.00002 -0.00004 -0.00002 1.88974 A53 1.89329 0.00000 0.00002 0.00004 0.00006 1.89335 A54 1.88904 0.00000 -0.00001 0.00003 0.00003 1.88907 D1 1.37732 0.00000 -0.00015 0.00128 0.00113 1.37844 D2 -1.74322 0.00000 -0.00009 0.00156 0.00147 -1.74175 D3 -2.81489 0.00000 -0.00029 0.00127 0.00099 -2.81390 D4 0.34776 0.00000 -0.00023 0.00156 0.00133 0.34909 D5 -0.70511 0.00001 -0.00025 0.00128 0.00102 -0.70408 D6 2.45754 0.00001 -0.00020 0.00156 0.00137 2.45891 D7 -3.09812 0.00000 0.00007 0.00038 0.00045 -3.09767 D8 0.03452 0.00000 0.00017 0.00022 0.00039 0.03491 D9 0.02296 0.00000 0.00001 0.00010 0.00012 0.02308 D10 -3.12758 0.00000 0.00011 -0.00006 0.00005 -3.12752 D11 3.10407 0.00001 -0.00002 -0.00056 -0.00058 3.10349 D12 -0.02073 0.00000 0.00008 -0.00016 -0.00008 -0.02080 D13 -0.01695 0.00001 0.00004 -0.00028 -0.00024 -0.01719 D14 3.14144 0.00000 0.00014 0.00012 0.00026 -3.14149 D15 -0.00172 -0.00001 -0.00006 0.00018 0.00011 -0.00161 D16 3.13081 -0.00001 0.00010 -0.00004 0.00006 3.13087 D17 -3.13432 -0.00001 -0.00016 0.00034 0.00018 -3.13414 D18 -0.00179 -0.00001 0.00000 0.00013 0.00013 -0.00166 D19 -0.02592 0.00000 0.00006 -0.00028 -0.00022 -0.02615 D20 3.10291 0.00000 -0.00006 -0.00009 -0.00015 3.10276 D21 3.12472 0.00001 -0.00011 -0.00007 -0.00017 3.12455 D22 -0.02963 0.00000 -0.00022 0.00012 -0.00010 -0.02973 D23 0.03179 0.00001 0.00000 0.00010 0.00010 0.03189 D24 3.08809 0.00000 -0.00019 0.00006 -0.00012 3.08797 D25 -3.09728 0.00001 0.00012 -0.00009 0.00003 -3.09725 D26 -0.04098 0.00000 -0.00007 -0.00012 -0.00020 -0.04117 D27 -0.01029 -0.00001 -0.00005 0.00019 0.00014 -0.01015 D28 3.11453 -0.00001 -0.00015 -0.00022 -0.00036 3.11416 D29 -3.06374 -0.00001 0.00011 0.00026 0.00037 -3.06338 D30 0.06108 0.00000 0.00001 -0.00015 -0.00014 0.06094 D31 2.23751 0.00006 0.00126 0.00304 0.00430 2.24181 D32 -0.92597 0.00001 -0.00007 0.00301 0.00293 -0.92304 D33 -0.99099 0.00005 0.00109 0.00299 0.00408 -0.98691 D34 2.12871 0.00000 -0.00024 0.00295 0.00271 2.13142 D35 3.11924 -0.00008 -0.00213 -0.00006 -0.00219 3.11705 D36 -0.35928 -0.00009 -0.00270 -0.00271 -0.00541 -0.36469 D37 0.00006 -0.00003 -0.00076 -0.00002 -0.00078 -0.00072 D38 2.80473 -0.00004 -0.00133 -0.00267 -0.00400 2.80073 D39 -1.41634 0.00004 0.00135 -0.00042 0.00093 -1.41541 D40 0.70496 0.00003 0.00142 -0.00025 0.00117 0.70612 D41 2.74654 0.00005 0.00155 -0.00036 0.00119 2.74773 D42 2.03871 0.00004 0.00196 0.00208 0.00405 2.04275 D43 -2.12318 0.00004 0.00203 0.00225 0.00428 -2.11890 D44 -0.08160 0.00006 0.00217 0.00214 0.00430 -0.07729 D45 -1.46038 -0.00002 -0.00003 0.00143 0.00140 -1.45898 D46 0.67267 -0.00004 0.00005 0.00139 0.00144 0.67410 D47 2.69589 0.00000 0.00004 0.00148 0.00152 2.69741 D48 1.34183 -0.00001 -0.00064 -0.00123 -0.00187 1.33995 D49 -2.80831 -0.00003 -0.00056 -0.00127 -0.00184 -2.81015 D50 -0.78508 0.00001 -0.00057 -0.00119 -0.00176 -0.78684 D51 -1.03848 0.00004 -0.00006 -0.00090 -0.00096 -1.03944 D52 1.05902 0.00003 -0.00012 -0.00099 -0.00111 1.05791 D53 -3.13654 0.00002 -0.00002 -0.00091 -0.00092 -3.13746 D54 3.13413 0.00000 -0.00014 -0.00113 -0.00127 3.13286 D55 -1.05155 -0.00001 -0.00020 -0.00123 -0.00143 -1.05298 D56 1.03607 -0.00001 -0.00009 -0.00114 -0.00124 1.03484 D57 1.04996 0.00001 -0.00020 -0.00090 -0.00110 1.04886 D58 -3.13572 0.00000 -0.00027 -0.00099 -0.00126 -3.13698 D59 -1.04809 -0.00001 -0.00016 -0.00090 -0.00107 -1.04916 D60 -3.08234 -0.00001 0.00049 -0.00036 0.00013 -3.08221 D61 -0.98177 0.00001 0.00045 -0.00037 0.00008 -0.98169 D62 1.10886 -0.00001 0.00036 -0.00032 0.00004 1.10890 D63 1.06980 -0.00001 0.00054 -0.00045 0.00009 1.06990 D64 -3.11281 0.00001 0.00050 -0.00046 0.00005 -3.11276 D65 -1.02218 -0.00001 0.00042 -0.00041 0.00000 -1.02218 D66 -0.98689 -0.00001 0.00042 -0.00033 0.00009 -0.98680 D67 1.11368 0.00001 0.00038 -0.00034 0.00004 1.11372 D68 -3.07887 -0.00001 0.00029 -0.00029 0.00000 -3.07887 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.010341 0.001800 NO RMS Displacement 0.003045 0.001200 NO Predicted change in Energy=-9.168479D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010390 -0.015951 0.020091 2 6 0 -0.030259 0.009130 1.523443 3 6 0 1.157766 0.059947 2.249175 4 6 0 1.147247 0.031066 3.634868 5 6 0 -0.055269 -0.047472 4.321991 6 6 0 -1.249060 -0.065444 3.614519 7 6 0 -1.229322 -0.043146 2.224085 8 1 0 -2.165487 -0.083308 1.678138 9 6 0 -2.531261 -0.221654 4.381687 10 7 0 -3.533328 0.676105 4.157914 11 6 0 -4.773373 0.463115 4.905436 12 6 0 -5.647115 -0.595957 4.251587 13 1 0 -5.910884 -0.303947 3.234732 14 1 0 -5.112131 -1.543165 4.218464 15 1 0 -6.566511 -0.737351 4.819540 16 1 0 -4.524654 0.163161 5.923189 17 1 0 -5.296852 1.417853 4.950689 18 6 0 -3.324231 1.999500 3.580977 19 6 0 -2.899209 3.024164 4.625063 20 1 0 -2.808276 4.014506 4.179184 21 1 0 -3.624175 3.080226 5.437326 22 1 0 -1.933527 2.745577 5.048180 23 1 0 -2.574435 1.940311 2.798662 24 1 0 -4.258871 2.301073 3.105103 25 8 0 -2.658637 -1.150181 5.161012 26 1 0 -0.078977 -0.106820 5.401718 27 1 0 2.079564 0.061327 4.182416 28 1 0 2.100489 0.114343 1.718430 29 1 0 0.222193 -1.017803 -0.344942 30 1 0 -0.975531 0.272493 -0.392964 31 1 0 0.747892 0.660322 -0.373452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503693 0.000000 3 C 2.517770 1.393080 0.000000 4 C 3.795913 2.417668 1.386034 0.000000 5 C 4.302250 2.799232 2.404071 1.387210 0.000000 6 C 3.802193 2.421495 2.769964 2.398336 1.387795 7 C 2.518754 1.389742 2.389445 2.764760 2.404086 8 H 2.719945 2.142820 3.374999 3.849166 3.382936 9 C 5.041888 3.804975 4.270343 3.762051 2.482829 10 N 5.478286 4.433598 5.101892 4.753676 3.556315 11 C 6.839745 5.843040 6.511273 6.070811 4.781382 12 C 7.072103 6.273594 7.123642 6.851048 5.619122 13 H 6.725525 6.132559 7.146297 7.077397 5.961219 14 H 6.781333 5.958035 6.764590 6.480632 5.274435 15 H 8.157074 7.358267 8.179666 7.841937 6.566564 16 H 7.433521 6.291350 6.767491 6.117542 4.752221 17 H 7.369754 6.439528 7.127706 6.721679 5.478743 18 C 5.265311 4.364089 5.062002 4.885873 3.927506 19 C 6.228430 5.190505 5.557919 5.129612 4.196997 20 H 6.432014 5.550980 5.923932 5.640056 4.909084 21 H 7.210561 6.137292 6.492562 5.942449 4.874788 22 H 6.050304 4.851221 4.960155 4.342486 3.443301 23 H 4.256964 3.439255 4.215096 4.265603 3.552183 24 H 5.738945 5.063182 5.924122 5.887248 4.966562 25 O 5.893112 4.635115 4.950570 4.267225 2.949144 26 H 5.382832 3.880314 3.390556 2.155086 1.081617 27 H 4.658201 3.394733 2.141760 1.081637 2.142155 28 H 2.712405 2.142236 1.083224 2.142041 3.384081 29 H 1.091353 2.146902 2.960792 4.218382 4.774808 30 H 1.088720 2.153025 3.402504 4.559376 4.814567 31 H 1.089593 2.151227 2.721510 4.077018 4.815934 6 7 8 9 10 6 C 0.000000 7 C 1.390753 0.000000 8 H 2.142365 1.084470 0.000000 9 C 1.502328 2.526294 2.731686 0.000000 10 N 2.462326 3.092808 2.932061 1.363886 0.000000 11 C 3.790333 4.472834 4.185104 2.402142 1.463511 12 C 4.475510 4.892164 4.359723 3.140951 2.468808 13 H 4.683345 4.796504 4.061978 3.569892 2.732314 14 H 4.179919 4.615605 4.155376 2.904121 2.724233 15 H 5.493525 5.975274 5.446576 4.091565 3.411130 16 H 4.013942 4.958342 4.862805 2.549103 2.088549 17 H 4.513329 5.110156 4.771637 3.265002 2.070918 18 C 2.927704 3.225245 3.049848 2.490675 1.458750 19 C 3.645526 4.238114 4.345007 3.275660 2.476634 20 H 4.404088 4.772845 4.843602 4.250035 3.416295 21 H 4.342699 5.080915 5.125155 3.634728 2.724876 22 H 3.228887 4.030930 4.406084 3.099348 2.763087 23 H 2.538758 2.464462 2.349009 2.679911 2.089320 24 H 3.862494 3.930614 3.479045 3.313375 2.067690 25 O 2.356948 3.448770 3.675844 1.218907 2.259781 26 H 2.136560 3.380045 4.268386 2.658448 3.754006 27 H 3.379100 3.846388 4.930800 4.623796 5.646513 28 H 3.853175 3.371666 4.270742 5.353405 6.164945 29 H 4.330001 3.107531 3.266060 5.527783 6.103194 30 H 4.030997 2.648204 2.414965 5.045966 5.236002 31 H 4.518680 3.339377 3.640026 5.843122 6.233969 11 12 13 14 15 11 C 0.000000 12 C 1.520716 0.000000 13 H 2.161843 1.090338 0.000000 14 H 2.147521 1.088352 1.772399 0.000000 15 H 2.159593 1.089886 1.768984 1.768008 0.000000 16 H 1.089796 2.151844 3.060657 2.482492 2.489607 17 H 1.089772 2.160291 2.507217 3.055798 2.504823 18 C 2.492927 3.547098 3.480880 4.019136 4.420042 19 C 3.185918 4.560235 4.698886 5.091448 5.256988 20 H 4.123278 5.414851 5.400666 6.016394 6.092170 21 H 2.907376 4.360343 4.640376 5.007533 4.859311 22 H 3.646194 5.058769 5.329874 5.402338 5.800655 23 H 3.384661 4.240873 4.044594 4.537658 5.214451 24 H 2.623738 3.410928 3.087407 4.092163 4.182884 25 O 2.672106 3.172573 3.873471 2.657530 3.944428 26 H 4.754837 5.706682 6.224615 5.366173 6.544051 27 H 6.902676 7.754894 8.054737 7.368593 8.706229 28 H 7.584763 8.182101 8.164327 7.811490 9.244412 29 H 7.396977 7.466914 7.137106 7.039580 8.534462 30 H 6.521732 6.644529 6.152249 6.455490 7.710321 31 H 7.641330 7.991579 7.634665 7.764079 9.078610 16 17 18 19 20 16 H 0.000000 17 H 1.765304 0.000000 18 C 3.209223 2.470963 0.000000 19 C 3.537307 2.904301 1.523382 0.000000 20 H 4.562934 3.678429 2.164326 1.089887 0.000000 21 H 3.091309 2.407935 2.168863 1.090180 1.766774 22 H 3.761442 3.617224 2.154848 1.090495 1.769328 23 H 4.089534 3.509379 1.085226 2.148477 2.502560 24 H 3.547241 2.294269 1.091308 2.163751 2.488719 25 O 2.405785 3.687711 3.586087 4.215480 5.259313 26 H 4.484291 5.454748 4.275904 4.284852 5.092052 27 H 6.830546 7.539358 5.772282 5.810551 6.286383 28 H 7.846968 8.177242 6.037424 6.473990 6.735173 29 H 7.950893 8.027203 6.090491 7.126120 7.414553 30 H 7.245828 6.967087 4.928606 6.037617 6.185964 31 H 8.227673 8.090690 5.832075 6.623763 6.680073 21 22 23 24 25 21 H 0.000000 22 H 1.766837 0.000000 23 H 3.060051 2.473772 0.000000 24 H 2.539524 3.062736 1.749680 0.000000 25 O 4.347983 3.964271 3.890877 4.324195 0.000000 26 H 4.767280 3.420601 4.146560 5.342649 2.793061 27 H 6.574282 4.905063 5.206252 6.808290 4.987579 28 H 7.443012 5.855247 5.133807 6.866302 6.008300 29 H 8.063685 6.920688 5.143327 6.557262 6.215484 30 H 6.992208 6.053094 3.940125 5.208832 5.975241 31 H 7.663945 6.397843 4.768494 6.313484 6.746307 26 27 28 29 30 26 H 0.000000 27 H 2.484807 0.000000 28 H 4.285510 2.464646 0.000000 29 H 5.826208 5.011120 3.011188 0.000000 30 H 5.875885 5.505661 3.734286 1.761168 0.000000 31 H 5.884285 4.784149 2.550212 1.758771 1.766629 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.403260 -2.073522 -0.085856 2 6 0 -2.654631 -0.769561 -0.104044 3 6 0 -3.330857 0.440218 0.036766 4 6 0 -2.652504 1.647003 -0.031031 5 6 0 -1.281192 1.665801 -0.239599 6 6 0 -0.587998 0.468495 -0.348755 7 6 0 -1.277287 -0.737823 -0.286525 8 1 0 -0.731856 -1.668460 -0.398314 9 6 0 0.884079 0.520236 -0.644220 10 7 0 1.731569 -0.180525 0.162550 11 6 0 3.152107 -0.124306 -0.184980 12 6 0 3.494758 -1.097498 -1.302148 13 1 0 3.258578 -2.120508 -1.008027 14 1 0 2.924137 -0.846897 -2.194392 15 1 0 4.556190 -1.044167 -1.543747 16 1 0 3.401058 0.892354 -0.488428 17 1 0 3.719318 -0.358879 0.715492 18 6 0 1.394933 -0.611280 1.514984 19 6 0 1.628405 0.486025 2.545569 20 1 0 1.426619 0.119516 3.551953 21 1 0 2.657896 0.843097 2.511819 22 1 0 0.967662 1.330334 2.346216 23 1 0 0.358081 -0.930059 1.547102 24 1 0 2.005274 -1.487127 1.741544 25 8 0 1.285077 1.159235 -1.601621 26 1 0 -0.742614 2.599375 -0.330536 27 1 0 -3.194746 2.577382 0.070503 28 1 0 -4.402740 0.432564 0.192916 29 1 0 -3.877060 -2.258637 -1.051412 30 1 0 -2.737177 -2.908980 0.123081 31 1 0 -4.189546 -2.063846 0.668380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1307955 0.4048613 0.3986198 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.6691823410 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000208 -0.000227 0.000004 Ang= -0.04 deg. 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(RM062X) = -597.458831675 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.000023561 0.000015648 -0.000064198 2 6 -0.000010656 -0.000012267 -0.000018485 3 6 0.000011891 0.000000656 -0.000019921 4 6 -0.000002131 0.000014441 0.000000395 5 6 0.000043703 -0.000004402 0.000047970 6 6 -0.000058603 0.000028933 -0.000118672 7 6 -0.000000520 -0.000037981 0.000070725 8 1 0.000001246 0.000003508 -0.000011083 9 6 -0.000081192 -0.000021859 0.000002096 10 7 0.000064108 -0.000014146 -0.000037445 11 6 0.000042317 -0.000018683 0.000025895 12 6 -0.000050121 -0.000038809 -0.000024920 13 1 0.000016080 0.000007930 0.000002876 14 1 0.000027780 0.000015587 0.000058291 15 1 0.000013118 0.000001399 -0.000004890 16 1 -0.000019160 0.000023621 0.000052715 17 1 -0.000018418 0.000000280 -0.000048064 18 6 -0.000056476 -0.000014489 -0.000027646 19 6 -0.000035721 0.000039712 0.000001367 20 1 0.000016830 -0.000011583 0.000005511 21 1 0.000006641 -0.000005399 0.000008664 22 1 0.000010588 -0.000010855 0.000015877 23 1 0.000004540 0.000021352 0.000010378 24 1 0.000032960 -0.000004611 -0.000005596 25 8 0.000020170 0.000043845 0.000038558 26 1 0.000008327 -0.000001301 0.000000857 27 1 0.000014856 -0.000011702 -0.000001026 28 1 0.000004319 0.000008699 -0.000002590 29 1 0.000006345 -0.000005230 0.000027326 30 1 0.000005301 -0.000004165 -0.000006202 31 1 0.000005439 -0.000008130 0.000021236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118672 RMS 0.000029800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113570 RMS 0.000025532 Search for a local minimum. Step number 14 out of a maximum of 163 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -1.83D-06 DEPred=-9.17D-07 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 8.4090D-02 4.2259D-02 Trust test= 2.00D+00 RLast= 1.41D-02 DXMaxT set to 5.00D-02 ITU= 1 0 -1 1 -1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00339 0.00374 0.00529 0.00639 Eigenvalues --- 0.00805 0.01094 0.01508 0.01732 0.01970 Eigenvalues --- 0.02102 0.02119 0.02139 0.02157 0.02205 Eigenvalues --- 0.02386 0.02880 0.04378 0.04791 0.05418 Eigenvalues --- 0.05475 0.05549 0.05581 0.05642 0.05787 Eigenvalues --- 0.05999 0.07064 0.07245 0.09372 0.09737 Eigenvalues --- 0.12775 0.13332 0.15441 0.15848 0.15957 Eigenvalues --- 0.15988 0.15999 0.16000 0.16002 0.16012 Eigenvalues --- 0.16048 0.16085 0.16331 0.16744 0.17373 Eigenvalues --- 0.21020 0.22058 0.22606 0.23140 0.23502 Eigenvalues --- 0.23776 0.24587 0.24921 0.26445 0.28981 Eigenvalues --- 0.29401 0.29805 0.31183 0.32366 0.33890 Eigenvalues --- 0.34016 0.34084 0.34104 0.34129 0.34164 Eigenvalues --- 0.34231 0.34256 0.34312 0.34325 0.34437 Eigenvalues --- 0.34777 0.35044 0.35058 0.35185 0.35334 Eigenvalues --- 0.35686 0.36446 0.37463 0.41627 0.42091 Eigenvalues --- 0.43831 0.45654 0.46287 0.46459 0.48757 Eigenvalues --- 0.59197 0.91067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.66715957D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.88888 -1.32007 -2.39827 1.02104 -0.19158 Iteration 1 RMS(Cart)= 0.01440714 RMS(Int)= 0.00007721 Iteration 2 RMS(Cart)= 0.00015263 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84157 0.00002 0.00016 -0.00009 0.00008 2.84164 R2 2.06236 -0.00001 0.00004 -0.00002 0.00002 2.06238 R3 2.05738 0.00000 -0.00002 -0.00001 -0.00003 2.05735 R4 2.05903 0.00000 0.00004 -0.00009 -0.00005 2.05898 R5 2.63254 0.00001 -0.00003 -0.00002 -0.00006 2.63248 R6 2.62623 0.00003 0.00017 -0.00004 0.00013 2.62636 R7 2.61923 0.00002 0.00026 -0.00003 0.00022 2.61945 R8 2.04700 0.00001 0.00007 -0.00003 0.00003 2.04703 R9 2.62145 0.00002 -0.00006 -0.00006 -0.00012 2.62133 R10 2.04400 0.00001 0.00005 -0.00005 0.00000 2.04400 R11 2.62255 0.00007 0.00055 -0.00013 0.00042 2.62297 R12 2.04396 0.00000 0.00004 -0.00003 0.00000 2.04396 R13 2.62814 -0.00002 -0.00034 0.00002 -0.00032 2.62782 R14 2.83899 0.00004 0.00004 -0.00011 -0.00007 2.83892 R15 2.04935 0.00000 0.00009 -0.00006 0.00003 2.04939 R16 2.57737 -0.00005 0.00053 0.00018 0.00071 2.57808 R17 2.30340 -0.00001 0.00008 -0.00019 -0.00011 2.30329 R18 2.76564 0.00002 0.00033 0.00013 0.00045 2.76609 R19 2.75664 -0.00001 0.00036 0.00004 0.00039 2.75703 R20 2.87374 0.00000 0.00011 -0.00005 0.00006 2.87380 R21 2.05942 0.00004 0.00032 0.00002 0.00034 2.05975 R22 2.05937 0.00001 -0.00018 0.00001 -0.00017 2.05920 R23 2.06044 0.00000 0.00014 -0.00008 0.00006 2.06050 R24 2.05669 0.00000 -0.00003 -0.00004 -0.00007 2.05662 R25 2.05959 -0.00002 -0.00005 -0.00003 -0.00009 2.05950 R26 2.87877 0.00004 0.00040 -0.00006 0.00034 2.87912 R27 2.05078 -0.00001 0.00008 -0.00001 0.00007 2.05085 R28 2.06227 -0.00003 -0.00005 -0.00001 -0.00006 2.06221 R29 2.05959 -0.00002 0.00005 -0.00006 -0.00001 2.05957 R30 2.06014 0.00000 0.00013 -0.00008 0.00006 2.06020 R31 2.06074 0.00002 0.00012 -0.00003 0.00008 2.06082 A1 1.93107 -0.00003 -0.00035 -0.00006 -0.00041 1.93066 A2 1.94247 0.00003 -0.00029 0.00002 -0.00026 1.94221 A3 1.93900 -0.00003 0.00039 0.00007 0.00046 1.93946 A4 1.88098 0.00001 0.00012 -0.00010 0.00002 1.88100 A5 1.87617 0.00002 0.00013 -0.00002 0.00011 1.87628 A6 1.89175 0.00001 0.00001 0.00008 0.00009 1.89184 A7 2.10619 -0.00004 0.00019 0.00007 0.00025 2.10644 A8 2.11158 0.00004 -0.00026 0.00001 -0.00025 2.11133 A9 2.06522 -0.00001 0.00006 -0.00008 -0.00002 2.06520 A10 2.11016 0.00000 -0.00005 0.00009 0.00004 2.11020 A11 2.08148 0.00000 0.00010 0.00000 0.00010 2.08158 A12 2.09151 0.00000 -0.00005 -0.00009 -0.00014 2.09137 A13 2.09782 0.00001 -0.00010 0.00001 -0.00009 2.09773 A14 2.09321 -0.00001 0.00030 -0.00008 0.00022 2.09343 A15 2.09212 0.00000 -0.00020 0.00007 -0.00013 2.09199 A16 2.08737 -0.00001 0.00016 -0.00013 0.00003 2.08740 A17 2.11363 0.00000 0.00044 0.00020 0.00065 2.11428 A18 2.08211 0.00001 -0.00060 -0.00008 -0.00068 2.08144 A19 2.09122 -0.00001 -0.00023 0.00018 -0.00005 2.09117 A20 2.06598 0.00000 -0.00029 0.00045 0.00016 2.06614 A21 2.12271 0.00001 0.00040 -0.00059 -0.00018 2.12253 A22 2.11400 0.00002 0.00015 -0.00008 0.00007 2.11408 A23 2.08564 -0.00002 -0.00058 0.00030 -0.00028 2.08536 A24 2.08342 0.00000 0.00041 -0.00022 0.00019 2.08361 A25 2.06557 -0.00005 0.00014 -0.00041 -0.00027 2.06530 A26 2.08850 0.00003 -0.00059 0.00033 -0.00026 2.08824 A27 2.12886 0.00002 0.00034 0.00011 0.00045 2.12931 A28 2.02966 0.00006 -0.00097 -0.00031 -0.00133 2.02834 A29 2.16125 0.00000 -0.00221 -0.00075 -0.00299 2.15825 A30 2.04372 -0.00005 -0.00035 -0.00011 -0.00050 2.04322 A31 1.94827 -0.00004 -0.00062 -0.00009 -0.00071 1.94755 A32 1.90042 0.00005 0.00065 0.00042 0.00106 1.90148 A33 1.87624 -0.00001 0.00033 -0.00012 0.00021 1.87645 A34 1.91876 -0.00002 0.00013 0.00021 0.00035 1.91910 A35 1.93050 0.00002 -0.00019 -0.00043 -0.00062 1.92988 A36 1.88808 0.00000 -0.00027 0.00002 -0.00025 1.88782 A37 1.93207 -0.00001 0.00005 -0.00046 -0.00041 1.93166 A38 1.91428 -0.00007 -0.00008 0.00043 0.00035 1.91463 A39 1.92941 0.00002 -0.00004 -0.00001 -0.00006 1.92935 A40 1.90035 0.00004 -0.00054 0.00023 -0.00031 1.90004 A41 1.89301 0.00001 0.00019 -0.00004 0.00015 1.89316 A42 1.89401 0.00002 0.00042 -0.00014 0.00028 1.89428 A43 1.95966 -0.00011 -0.00065 -0.00004 -0.00069 1.95897 A44 1.91204 0.00004 0.00036 -0.00050 -0.00015 1.91190 A45 1.87591 0.00005 0.00047 0.00029 0.00076 1.87666 A46 1.91558 0.00002 0.00019 -0.00022 -0.00003 1.91555 A47 1.93043 0.00003 -0.00028 0.00028 0.00000 1.93043 A48 1.86759 -0.00002 -0.00005 0.00021 0.00017 1.86775 A49 1.93272 0.00002 0.00021 0.00011 0.00032 1.93304 A50 1.93875 0.00000 -0.00045 0.00027 -0.00018 1.93857 A51 1.91895 -0.00001 0.00007 -0.00039 -0.00032 1.91863 A52 1.88974 0.00000 0.00002 -0.00002 0.00000 1.88974 A53 1.89335 -0.00001 0.00017 0.00006 0.00022 1.89357 A54 1.88907 -0.00001 0.00000 -0.00003 -0.00004 1.88903 D1 1.37844 -0.00001 0.00411 0.00120 0.00532 1.38376 D2 -1.74175 -0.00001 0.00518 0.00109 0.00627 -1.73548 D3 -2.81390 0.00000 0.00384 0.00105 0.00489 -2.80901 D4 0.34909 0.00000 0.00490 0.00094 0.00585 0.35494 D5 -0.70408 0.00001 0.00393 0.00122 0.00515 -0.69894 D6 2.45891 0.00001 0.00499 0.00111 0.00610 2.46501 D7 -3.09767 -0.00001 0.00127 0.00013 0.00141 -3.09626 D8 0.03491 0.00000 0.00107 0.00016 0.00123 0.03614 D9 0.02308 0.00000 0.00024 0.00024 0.00048 0.02356 D10 -3.12752 0.00000 0.00003 0.00027 0.00030 -3.12722 D11 3.10349 0.00002 -0.00126 -0.00030 -0.00156 3.10193 D12 -0.02080 0.00000 0.00007 -0.00071 -0.00064 -0.02144 D13 -0.01719 0.00001 -0.00023 -0.00041 -0.00064 -0.01783 D14 -3.14149 0.00000 0.00110 -0.00082 0.00028 -3.14120 D15 -0.00161 -0.00001 0.00010 0.00004 0.00014 -0.00147 D16 3.13087 -0.00001 -0.00005 0.00002 -0.00003 3.13084 D17 -3.13414 -0.00001 0.00031 0.00001 0.00032 -3.13382 D18 -0.00166 -0.00001 0.00016 0.00000 0.00015 -0.00151 D19 -0.02615 0.00001 -0.00046 -0.00015 -0.00061 -0.02676 D20 3.10276 0.00000 -0.00049 -0.00009 -0.00057 3.10219 D21 3.12455 0.00001 -0.00031 -0.00014 -0.00044 3.12411 D22 -0.02973 0.00000 -0.00034 -0.00007 -0.00041 -0.03013 D23 0.03189 0.00000 0.00046 -0.00001 0.00045 0.03234 D24 3.08797 0.00000 -0.00100 0.00050 -0.00050 3.08747 D25 -3.09725 0.00001 0.00049 -0.00008 0.00041 -3.09684 D26 -0.04117 0.00001 -0.00097 0.00043 -0.00054 -0.04171 D27 -0.01015 -0.00002 -0.00012 0.00030 0.00018 -0.00997 D28 3.11416 0.00000 -0.00146 0.00071 -0.00075 3.11342 D29 -3.06338 -0.00001 0.00143 -0.00028 0.00114 -3.06223 D30 0.06094 0.00001 0.00009 0.00013 0.00022 0.06116 D31 2.24181 0.00004 0.01872 -0.00035 0.01836 2.26017 D32 -0.92304 0.00002 0.01364 0.00102 0.01466 -0.90838 D33 -0.98691 0.00003 0.01720 0.00020 0.01740 -0.96951 D34 2.13142 0.00002 0.01212 0.00158 0.01370 2.14512 D35 3.11705 -0.00004 -0.00796 0.00018 -0.00778 3.10927 D36 -0.36469 -0.00006 -0.01996 -0.00381 -0.02376 -0.38845 D37 -0.00072 -0.00003 -0.00274 -0.00124 -0.00398 -0.00470 D38 2.80073 -0.00004 -0.01475 -0.00522 -0.01996 2.78077 D39 -1.41541 0.00005 0.00698 0.00206 0.00904 -1.40637 D40 0.70612 0.00004 0.00718 0.00255 0.00973 0.71586 D41 2.74773 0.00006 0.00738 0.00273 0.01011 2.75784 D42 2.04275 0.00005 0.01853 0.00590 0.02443 2.06718 D43 -2.11890 0.00004 0.01873 0.00639 0.02512 -2.09378 D44 -0.07729 0.00006 0.01893 0.00657 0.02550 -0.05180 D45 -1.45898 -0.00001 0.00598 0.00224 0.00822 -1.45076 D46 0.67410 -0.00003 0.00603 0.00158 0.00760 0.68171 D47 2.69741 0.00000 0.00642 0.00172 0.00814 2.70555 D48 1.33995 0.00000 -0.00623 -0.00181 -0.00804 1.33191 D49 -2.81015 -0.00003 -0.00618 -0.00248 -0.00866 -2.81880 D50 -0.78684 0.00000 -0.00579 -0.00233 -0.00812 -0.79496 D51 -1.03944 0.00003 -0.00199 -0.00096 -0.00295 -1.04239 D52 1.05791 0.00003 -0.00267 -0.00069 -0.00336 1.05454 D53 -3.13746 0.00002 -0.00223 -0.00060 -0.00283 -3.14030 D54 3.13286 0.00000 -0.00248 -0.00157 -0.00405 3.12881 D55 -1.05298 0.00000 -0.00317 -0.00130 -0.00447 -1.05745 D56 1.03484 -0.00001 -0.00273 -0.00121 -0.00394 1.03090 D57 1.04886 0.00000 -0.00211 -0.00146 -0.00357 1.04529 D58 -3.13698 0.00000 -0.00279 -0.00119 -0.00398 -3.14096 D59 -1.04916 -0.00001 -0.00235 -0.00110 -0.00345 -1.05262 D60 -3.08221 -0.00001 0.00003 -0.00089 -0.00086 -3.08307 D61 -0.98169 0.00000 -0.00010 -0.00066 -0.00077 -0.98245 D62 1.10890 -0.00001 -0.00035 -0.00078 -0.00114 1.10776 D63 1.06990 0.00000 -0.00012 -0.00006 -0.00018 1.06971 D64 -3.11276 0.00001 -0.00025 0.00017 -0.00009 -3.11285 D65 -1.02218 -0.00001 -0.00050 0.00005 -0.00046 -1.02263 D66 -0.98680 -0.00001 0.00000 -0.00036 -0.00036 -0.98717 D67 1.11372 0.00001 -0.00014 -0.00013 -0.00027 1.11345 D68 -3.07887 -0.00001 -0.00039 -0.00025 -0.00064 -3.07952 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.056416 0.001800 NO RMS Displacement 0.014413 0.001200 NO Predicted change in Energy=-5.568619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016736 -0.016547 0.019517 2 6 0 -0.032859 0.008549 1.522954 3 6 0 1.157008 0.050736 2.246157 4 6 0 1.149346 0.020132 3.631950 5 6 0 -0.052143 -0.051675 4.321473 6 6 0 -1.247745 -0.060440 3.616453 7 6 0 -1.230786 -0.036289 2.226185 8 1 0 -2.168232 -0.069937 1.681962 9 6 0 -2.529348 -0.210178 4.385838 10 7 0 -3.534192 0.681916 4.149892 11 6 0 -4.776603 0.468038 4.893690 12 6 0 -5.635580 -0.609319 4.250152 13 1 0 -5.898164 -0.333155 3.228541 14 1 0 -5.089929 -1.550769 4.230971 15 1 0 -6.555678 -0.753651 4.816136 16 1 0 -4.531948 0.186353 5.917820 17 1 0 -5.310166 1.417765 4.920835 18 6 0 -3.320849 2.008416 3.581172 19 6 0 -2.906394 3.027786 4.634908 20 1 0 -2.811061 4.020569 4.195441 21 1 0 -3.639540 3.079342 5.440138 22 1 0 -1.945037 2.746646 5.066220 23 1 0 -2.563296 1.953530 2.805996 24 1 0 -4.250892 2.312182 3.097821 25 8 0 -2.655000 -1.130859 5.174606 26 1 0 -0.074642 -0.112820 5.401128 27 1 0 2.082923 0.043617 4.177685 28 1 0 2.098992 0.099548 1.713523 29 1 0 0.202478 -1.021337 -0.345751 30 1 0 -0.979343 0.283648 -0.391020 31 1 0 0.748798 0.650220 -0.376131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503733 0.000000 3 C 2.517961 1.393049 0.000000 4 C 3.796151 2.417769 1.386152 0.000000 5 C 4.302245 2.799233 2.404053 1.387146 0.000000 6 C 3.802007 2.421455 2.770002 2.398495 1.388018 7 C 2.518669 1.389810 2.389463 2.764849 2.404094 8 H 2.719470 2.142723 3.374923 3.849272 3.383073 9 C 5.041376 3.804786 4.270309 3.762205 2.483105 10 N 5.469949 4.428719 5.101956 4.758335 3.562620 11 C 6.829987 5.837473 6.510862 6.075318 4.787281 12 C 7.058404 6.261777 7.112730 6.842047 5.611668 13 H 6.707405 6.117809 7.133576 7.067882 5.953965 14 H 6.769599 5.944643 6.747484 6.461820 5.256878 15 H 8.143012 7.346643 8.169294 7.833801 6.559987 16 H 7.430901 6.291920 6.772276 6.126168 4.761684 17 H 7.355310 6.432842 7.130710 6.733492 5.492295 18 C 5.263367 4.364242 5.066161 4.892699 3.934013 19 C 6.238584 5.201658 5.574961 5.147906 4.210472 20 H 6.445534 5.563892 5.941789 5.657371 4.920436 21 H 7.217505 6.146726 6.510057 5.963367 4.891227 22 H 6.068179 4.869120 4.984313 4.366488 3.459523 23 H 4.258008 3.439804 4.216006 4.266608 3.552943 24 H 5.729486 5.057542 5.923247 5.890786 4.971382 25 O 5.897209 4.637719 4.950090 4.263522 2.944035 26 H 5.382784 3.880298 3.390805 2.155415 1.081619 27 H 4.658599 3.394902 2.142001 1.081639 2.142023 28 H 2.712829 2.142286 1.083243 2.142077 3.384029 29 H 1.091365 2.146650 2.962845 4.219398 4.773683 30 H 1.088701 2.152860 3.401903 4.559062 4.814533 31 H 1.089567 2.151570 2.720737 4.077029 4.816809 6 7 8 9 10 6 C 0.000000 7 C 1.390581 0.000000 8 H 2.142345 1.084489 0.000000 9 C 1.502292 2.525985 2.731486 0.000000 10 N 2.462415 3.085797 2.919213 1.364263 0.000000 11 C 3.789916 4.465731 4.172315 2.401676 1.463751 12 C 4.467207 4.881292 4.348451 3.134709 2.468435 13 H 4.674532 4.783018 4.046428 3.564180 2.732695 14 H 4.166665 4.604976 4.150496 2.894433 2.722458 15 H 5.485794 5.964640 5.435089 4.085566 3.410882 16 H 4.017858 4.957359 4.857502 2.552374 2.089658 17 H 4.515503 5.100663 4.751348 3.266400 2.071210 18 C 2.929022 3.222603 3.042215 2.489200 1.458957 19 C 3.650412 4.242424 4.342886 3.269344 2.476383 20 H 4.408381 4.778424 4.843867 4.244388 3.416371 21 H 4.347958 5.083183 5.119237 3.628363 2.724607 22 H 3.235394 4.039887 4.408646 3.089846 2.761916 23 H 2.538423 2.463969 2.348179 2.679307 2.089425 24 H 3.862280 3.923787 3.466499 3.314363 2.068400 25 O 2.356694 3.452486 3.682534 1.218851 2.260348 26 H 2.136347 3.379762 4.268156 2.658172 3.763733 27 H 3.379224 3.846480 4.930907 4.623936 5.653333 28 H 3.853231 3.371750 4.270706 5.353385 6.165047 29 H 4.327300 3.104741 3.261449 5.523476 6.088889 30 H 4.031163 2.648650 2.415727 5.046261 5.225490 31 H 4.520171 3.340972 3.641901 5.844902 6.231363 11 12 13 14 15 11 C 0.000000 12 C 1.520750 0.000000 13 H 2.161604 1.090370 0.000000 14 H 2.147779 1.088316 1.772201 0.000000 15 H 2.159548 1.089840 1.769068 1.768116 0.000000 16 H 1.089975 2.152258 3.060827 2.484834 2.488534 17 H 1.089682 2.159810 2.505059 3.055587 2.505456 18 C 2.492927 3.557815 3.499979 4.027366 4.429251 19 C 3.180717 4.563444 4.714285 5.088630 5.258268 20 H 4.119633 5.423722 5.424022 6.019494 6.099229 21 H 2.900073 4.359640 4.651632 5.000364 4.856446 22 H 3.638624 5.054560 5.337551 5.390340 5.794190 23 H 3.385836 4.253553 4.065565 4.549125 5.225764 24 H 2.627239 3.432258 3.119038 4.112226 4.202854 25 O 2.671439 3.163933 3.865438 2.644929 3.935235 26 H 4.764801 5.700464 6.219493 5.346969 6.538862 27 H 6.909841 7.746410 8.046153 7.348110 8.698775 28 H 7.584396 8.170715 8.150891 7.793695 9.233497 29 H 7.379785 7.441438 7.104012 7.016855 8.508197 30 H 6.510096 6.634638 6.138116 6.451729 7.699739 31 H 7.637687 7.984310 7.625142 7.756319 9.071156 16 17 18 19 20 16 H 0.000000 17 H 1.765213 0.000000 18 C 3.201030 2.470010 0.000000 19 C 3.515968 2.907240 1.523564 0.000000 20 H 4.541943 3.680532 2.164711 1.089879 0.000000 21 H 3.064956 2.412780 2.168917 1.090209 1.766792 22 H 3.737971 3.620933 2.154811 1.090540 1.769501 23 H 4.084355 3.507832 1.085264 2.148642 2.502918 24 H 3.542674 2.290290 1.091276 2.163886 2.489271 25 O 2.410466 3.689145 3.582936 4.201047 5.245982 26 H 4.497116 5.475773 4.283660 4.297595 5.101625 27 H 6.841415 7.556343 5.780745 5.831604 6.306151 28 H 7.851943 8.180475 6.042067 6.493301 6.755956 29 H 7.943905 8.004711 6.083910 7.132141 7.424598 30 H 7.240990 6.946802 4.922986 6.041835 6.193173 31 H 8.228929 8.084431 5.836692 6.642572 6.703068 21 22 23 24 25 21 H 0.000000 22 H 1.766873 0.000000 23 H 3.060140 2.473841 0.000000 24 H 2.539436 3.062731 1.749793 0.000000 25 O 4.331929 3.943455 3.890010 4.326019 0.000000 26 H 4.785386 3.433233 4.147036 5.350413 2.783157 27 H 6.599697 4.931564 5.207365 6.813935 4.982084 28 H 7.463081 5.882336 5.134946 6.865352 6.007782 29 H 8.065555 6.935340 5.141288 6.542403 6.217035 30 H 6.992493 6.064684 3.939330 5.195189 5.982044 31 H 7.680308 6.424246 4.774360 6.310892 6.750465 26 27 28 29 30 26 H 0.000000 27 H 2.485231 0.000000 28 H 4.285815 2.464848 0.000000 29 H 5.824845 5.013149 3.015586 0.000000 30 H 5.875768 5.505284 3.733516 1.761175 0.000000 31 H 5.885322 4.783837 2.548121 1.758832 1.766654 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.399351 -2.075397 -0.091781 2 6 0 -2.653342 -0.769825 -0.104675 3 6 0 -3.332334 0.438460 0.035339 4 6 0 -2.656147 1.646768 -0.029314 5 6 0 -1.284361 1.668384 -0.234037 6 6 0 -0.588335 0.472336 -0.341792 7 6 0 -1.275397 -0.735204 -0.282549 8 1 0 -0.728084 -1.664811 -0.393887 9 6 0 0.884301 0.526920 -0.633760 10 7 0 1.729166 -0.190126 0.162017 11 6 0 3.149134 -0.137215 -0.189347 12 6 0 3.479284 -1.088290 -1.329143 13 1 0 3.238381 -2.115822 -1.055188 14 1 0 2.904894 -0.815729 -2.212443 15 1 0 4.539584 -1.036234 -1.575730 16 1 0 3.406306 0.883964 -0.470597 17 1 0 3.717684 -0.397167 0.703168 18 6 0 1.395866 -0.618350 1.516304 19 6 0 1.645470 0.477098 2.545351 20 1 0 1.445223 0.113308 3.553020 21 1 0 2.678319 0.823848 2.506041 22 1 0 0.992193 1.327842 2.348527 23 1 0 0.356070 -0.926904 1.553945 24 1 0 1.998862 -1.499977 1.739938 25 8 0 1.287364 1.179417 -1.581064 26 1 0 -0.746788 2.602717 -0.323126 27 1 0 -3.200343 2.576085 0.071499 28 1 0 -4.404692 0.428667 0.188204 29 1 0 -3.864123 -2.262048 -1.061434 30 1 0 -2.733066 -2.909087 0.123381 31 1 0 -4.192228 -2.067212 0.655504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1291733 0.4052226 0.3987463 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.7330353662 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002888 -0.000821 0.000159 Ang= -0.34 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -597.458838973 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.000036726 0.000016599 -0.000004676 2 6 0.000015452 -0.000013908 -0.000006290 3 6 0.000020769 0.000007045 0.000009878 4 6 -0.000048784 0.000018947 0.000013079 5 6 -0.000102110 0.000015361 -0.000006599 6 6 0.000059994 0.000065359 0.000088418 7 6 0.000027807 -0.000073707 -0.000105820 8 1 -0.000012204 0.000024234 0.000039445 9 6 0.000065501 -0.000160694 -0.000082392 10 7 -0.000046940 0.000060689 -0.000012442 11 6 0.000035464 -0.000051985 0.000040996 12 6 0.000015814 -0.000006186 -0.000058782 13 1 0.000007944 0.000017577 0.000045945 14 1 -0.000019435 -0.000012421 0.000068142 15 1 0.000000042 -0.000013801 0.000013993 16 1 -0.000013266 0.000002416 0.000011386 17 1 -0.000001031 0.000038436 -0.000036098 18 6 -0.000006655 0.000074466 -0.000004730 19 6 -0.000072735 -0.000013794 -0.000050249 20 1 0.000029525 -0.000020382 -0.000002441 21 1 0.000019677 0.000001430 0.000004620 22 1 0.000000551 0.000015564 0.000024166 23 1 -0.000008323 0.000007962 0.000025720 24 1 0.000026972 -0.000050133 0.000013736 25 8 -0.000032854 0.000070076 0.000008756 26 1 0.000042639 0.000005684 -0.000007123 27 1 0.000024858 -0.000016915 -0.000026652 28 1 -0.000009250 0.000004289 -0.000006452 29 1 0.000014717 0.000001857 0.000001165 30 1 -0.000001528 -0.000007639 -0.000039702 31 1 0.000004114 -0.000006425 0.000041003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160694 RMS 0.000040008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083110 RMS 0.000027244 Search for a local minimum. Step number 15 out of a maximum of 163 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.30D-06 DEPred=-5.57D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.06D-02 DXNew= 8.4090D-02 2.1170D-01 Trust test= 1.31D+00 RLast= 7.06D-02 DXMaxT set to 8.41D-02 ITU= 1 1 0 -1 1 -1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00180 0.00352 0.00395 0.00570 Eigenvalues --- 0.00676 0.00985 0.01425 0.01513 0.01802 Eigenvalues --- 0.02098 0.02119 0.02136 0.02140 0.02192 Eigenvalues --- 0.02251 0.02375 0.04280 0.04844 0.05266 Eigenvalues --- 0.05426 0.05459 0.05541 0.05621 0.05743 Eigenvalues --- 0.05907 0.07061 0.07152 0.09352 0.09796 Eigenvalues --- 0.12646 0.13292 0.15008 0.15537 0.15829 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16046 0.16095 0.16219 0.16765 0.17367 Eigenvalues --- 0.19908 0.22034 0.22443 0.23284 0.23490 Eigenvalues --- 0.23775 0.24479 0.24863 0.25733 0.28866 Eigenvalues --- 0.29747 0.29834 0.31182 0.32049 0.33864 Eigenvalues --- 0.33971 0.34080 0.34101 0.34120 0.34143 Eigenvalues --- 0.34164 0.34252 0.34262 0.34279 0.34446 Eigenvalues --- 0.34796 0.35055 0.35057 0.35189 0.35314 Eigenvalues --- 0.35668 0.37021 0.37393 0.41468 0.41922 Eigenvalues --- 0.44199 0.45614 0.46189 0.46225 0.48771 Eigenvalues --- 0.57067 0.91012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.37758811D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22521 -1.52709 1.52707 -0.78044 0.55525 Iteration 1 RMS(Cart)= 0.00306454 RMS(Int)= 0.00000715 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84164 0.00000 0.00001 -0.00003 -0.00001 2.84163 R2 2.06238 0.00000 -0.00001 -0.00003 -0.00003 2.06235 R3 2.05735 0.00001 0.00000 -0.00002 -0.00002 2.05733 R4 2.05898 -0.00001 -0.00003 -0.00005 -0.00007 2.05891 R5 2.63248 -0.00001 0.00003 -0.00014 -0.00011 2.63237 R6 2.62636 0.00001 0.00001 0.00003 0.00004 2.62640 R7 2.61945 -0.00002 0.00001 -0.00004 -0.00003 2.61942 R8 2.04703 -0.00001 0.00001 -0.00005 -0.00004 2.04699 R9 2.62133 -0.00001 0.00000 -0.00014 -0.00014 2.62118 R10 2.04400 0.00001 0.00001 -0.00003 -0.00002 2.04398 R11 2.62297 -0.00006 0.00007 -0.00018 -0.00011 2.62287 R12 2.04396 -0.00001 -0.00001 -0.00005 -0.00006 2.04390 R13 2.62782 0.00008 -0.00001 0.00017 0.00016 2.62798 R14 2.83892 0.00001 0.00012 -0.00023 -0.00011 2.83881 R15 2.04939 -0.00001 0.00001 -0.00008 -0.00006 2.04932 R16 2.57808 0.00005 -0.00017 0.00042 0.00026 2.57834 R17 2.30329 -0.00004 0.00001 -0.00008 -0.00007 2.30323 R18 2.76609 0.00002 -0.00015 0.00027 0.00013 2.76621 R19 2.75703 0.00000 -0.00008 0.00010 0.00002 2.75705 R20 2.87380 -0.00001 0.00003 -0.00003 0.00000 2.87380 R21 2.05975 0.00000 -0.00004 -0.00003 -0.00006 2.05969 R22 2.05920 0.00003 0.00004 -0.00005 -0.00001 2.05919 R23 2.06050 -0.00003 0.00001 -0.00015 -0.00014 2.06036 R24 2.05662 0.00000 0.00003 -0.00008 -0.00004 2.05658 R25 2.05950 0.00001 -0.00004 0.00005 0.00002 2.05951 R26 2.87912 -0.00003 0.00005 -0.00010 -0.00005 2.87907 R27 2.05085 -0.00002 -0.00005 -0.00008 -0.00013 2.05073 R28 2.06221 -0.00004 0.00003 -0.00010 -0.00007 2.06214 R29 2.05957 -0.00002 -0.00005 0.00000 -0.00005 2.05953 R30 2.06020 -0.00001 -0.00002 -0.00007 -0.00009 2.06011 R31 2.06082 0.00001 0.00002 -0.00008 -0.00005 2.06077 A1 1.93066 0.00000 -0.00009 0.00016 0.00008 1.93073 A2 1.94221 0.00007 0.00011 0.00035 0.00046 1.94267 A3 1.93946 -0.00008 -0.00007 -0.00038 -0.00045 1.93901 A4 1.88100 -0.00001 -0.00005 0.00009 0.00004 1.88104 A5 1.87628 0.00001 0.00000 -0.00012 -0.00012 1.87616 A6 1.89184 0.00001 0.00010 -0.00010 -0.00001 1.89183 A7 2.10644 -0.00006 -0.00012 0.00001 -0.00012 2.10632 A8 2.11133 0.00008 0.00019 -0.00002 0.00017 2.11150 A9 2.06520 -0.00002 -0.00006 0.00001 -0.00004 2.06516 A10 2.11020 0.00001 0.00005 -0.00002 0.00004 2.11024 A11 2.08158 -0.00001 -0.00001 -0.00004 -0.00005 2.08153 A12 2.09137 0.00000 -0.00004 0.00005 0.00001 2.09138 A13 2.09773 0.00002 0.00001 0.00003 0.00004 2.09777 A14 2.09343 -0.00004 -0.00015 -0.00002 -0.00017 2.09326 A15 2.09199 0.00002 0.00014 -0.00002 0.00012 2.09212 A16 2.08740 -0.00001 -0.00006 0.00008 0.00002 2.08742 A17 2.11428 -0.00004 0.00008 -0.00018 -0.00010 2.11418 A18 2.08144 0.00005 -0.00002 0.00010 0.00008 2.08152 A19 2.09117 0.00000 0.00004 -0.00007 -0.00003 2.09114 A20 2.06614 -0.00004 -0.00001 -0.00039 -0.00040 2.06574 A21 2.12253 0.00003 -0.00003 0.00047 0.00044 2.12297 A22 2.11408 -0.00001 0.00001 -0.00003 -0.00002 2.11406 A23 2.08536 0.00005 0.00014 0.00002 0.00016 2.08552 A24 2.08361 -0.00003 -0.00014 0.00001 -0.00013 2.08348 A25 2.06530 0.00001 0.00000 0.00036 0.00036 2.06566 A26 2.08824 0.00006 0.00016 -0.00026 -0.00010 2.08815 A27 2.12931 -0.00007 -0.00014 -0.00009 -0.00023 2.12908 A28 2.02834 0.00003 0.00021 -0.00032 -0.00007 2.02826 A29 2.15825 0.00002 0.00107 -0.00133 -0.00023 2.15803 A30 2.04322 -0.00005 -0.00027 -0.00018 -0.00041 2.04282 A31 1.94755 0.00008 -0.00019 0.00071 0.00052 1.94808 A32 1.90148 0.00001 -0.00002 0.00020 0.00018 1.90166 A33 1.87645 -0.00006 0.00002 -0.00042 -0.00041 1.87604 A34 1.91910 -0.00005 0.00011 -0.00027 -0.00016 1.91894 A35 1.92988 0.00000 0.00004 -0.00019 -0.00015 1.92973 A36 1.88782 0.00002 0.00004 -0.00004 0.00000 1.88782 A37 1.93166 -0.00003 -0.00014 0.00000 -0.00014 1.93151 A38 1.91463 0.00000 0.00002 0.00030 0.00033 1.91496 A39 1.92935 0.00000 -0.00003 0.00001 -0.00002 1.92933 A40 1.90004 0.00004 0.00015 0.00008 0.00023 1.90026 A41 1.89316 0.00001 0.00002 -0.00007 -0.00005 1.89311 A42 1.89428 -0.00002 -0.00002 -0.00032 -0.00034 1.89394 A43 1.95897 0.00000 -0.00007 0.00035 0.00029 1.95926 A44 1.91190 0.00000 -0.00001 -0.00003 -0.00004 1.91186 A45 1.87666 -0.00002 0.00008 -0.00010 -0.00002 1.87665 A46 1.91555 0.00000 -0.00029 0.00003 -0.00026 1.91528 A47 1.93043 0.00001 0.00024 -0.00033 -0.00009 1.93035 A48 1.86775 0.00000 0.00006 0.00006 0.00012 1.86787 A49 1.93304 0.00000 -0.00004 -0.00007 -0.00011 1.93293 A50 1.93857 0.00002 0.00031 0.00002 0.00033 1.93890 A51 1.91863 0.00003 -0.00005 0.00012 0.00006 1.91869 A52 1.88974 0.00000 0.00001 -0.00002 -0.00001 1.88973 A53 1.89357 -0.00002 -0.00010 -0.00002 -0.00012 1.89345 A54 1.88903 -0.00003 -0.00012 -0.00004 -0.00016 1.88887 D1 1.38376 -0.00002 -0.00024 0.00089 0.00065 1.38441 D2 -1.73548 -0.00003 -0.00051 0.00084 0.00033 -1.73515 D3 -2.80901 0.00001 -0.00029 0.00134 0.00105 -2.80796 D4 0.35494 0.00000 -0.00056 0.00129 0.00073 0.35567 D5 -0.69894 0.00002 -0.00015 0.00119 0.00104 -0.69789 D6 2.46501 0.00001 -0.00041 0.00114 0.00072 2.46573 D7 -3.09626 -0.00002 -0.00006 -0.00037 -0.00043 -3.09670 D8 0.03614 -0.00001 -0.00011 -0.00031 -0.00043 0.03571 D9 0.02356 -0.00001 0.00020 -0.00032 -0.00012 0.02344 D10 -3.12722 0.00000 0.00015 -0.00026 -0.00011 -3.12734 D11 3.10193 0.00003 0.00053 0.00007 0.00060 3.10253 D12 -0.02144 0.00000 -0.00035 0.00038 0.00003 -0.02142 D13 -0.01783 0.00002 0.00027 0.00002 0.00029 -0.01754 D14 -3.14120 -0.00001 -0.00061 0.00032 -0.00029 -3.14149 D15 -0.00147 -0.00001 -0.00041 0.00028 -0.00013 -0.00160 D16 3.13084 -0.00001 -0.00028 -0.00005 -0.00033 3.13052 D17 -3.13382 -0.00001 -0.00036 0.00022 -0.00013 -3.13395 D18 -0.00151 -0.00001 -0.00023 -0.00011 -0.00034 -0.00184 D19 -0.02676 0.00001 0.00013 0.00006 0.00020 -0.02656 D20 3.10219 0.00001 0.00007 0.00017 0.00024 3.10243 D21 3.12411 0.00001 0.00001 0.00040 0.00040 3.12451 D22 -0.03013 0.00001 -0.00006 0.00051 0.00044 -0.02969 D23 0.03234 0.00000 0.00034 -0.00037 -0.00003 0.03231 D24 3.08747 0.00001 0.00051 -0.00036 0.00015 3.08762 D25 -3.09684 0.00001 0.00040 -0.00047 -0.00007 -3.09691 D26 -0.04171 0.00001 0.00058 -0.00047 0.00011 -0.04161 D27 -0.00997 -0.00002 -0.00055 0.00033 -0.00022 -0.01019 D28 3.11342 0.00002 0.00034 0.00002 0.00036 3.11378 D29 -3.06223 -0.00002 -0.00073 0.00037 -0.00036 -3.06259 D30 0.06116 0.00002 0.00016 0.00006 0.00022 0.06138 D31 2.26017 -0.00001 -0.00071 0.00226 0.00155 2.26172 D32 -0.90838 0.00003 0.00015 0.00277 0.00292 -0.90546 D33 -0.96951 -0.00001 -0.00054 0.00224 0.00170 -0.96781 D34 2.14512 0.00003 0.00033 0.00274 0.00307 2.14819 D35 3.10927 0.00006 -0.00066 0.00224 0.00159 3.11085 D36 -0.38845 0.00004 0.00294 -0.00369 -0.00076 -0.38922 D37 -0.00470 0.00001 -0.00155 0.00172 0.00018 -0.00452 D38 2.78077 -0.00001 0.00205 -0.00421 -0.00217 2.77860 D39 -1.40637 0.00002 0.00185 -0.00097 0.00089 -1.40548 D40 0.71586 0.00002 0.00185 -0.00072 0.00114 0.71700 D41 2.75784 0.00001 0.00190 -0.00089 0.00102 2.75886 D42 2.06718 0.00003 -0.00174 0.00480 0.00304 2.07023 D43 -2.09378 0.00003 -0.00174 0.00505 0.00330 -2.09048 D44 -0.05180 0.00002 -0.00169 0.00487 0.00318 -0.04862 D45 -1.45076 -0.00001 -0.00475 0.00284 -0.00190 -1.45267 D46 0.68171 -0.00001 -0.00517 0.00310 -0.00207 0.67964 D47 2.70555 -0.00002 -0.00506 0.00309 -0.00196 2.70359 D48 1.33191 -0.00002 -0.00104 -0.00317 -0.00421 1.32770 D49 -2.81880 -0.00002 -0.00147 -0.00291 -0.00438 -2.82318 D50 -0.79496 -0.00003 -0.00136 -0.00291 -0.00427 -0.79923 D51 -1.04239 0.00002 0.00092 -0.00017 0.00075 -1.04164 D52 1.05454 0.00005 0.00103 0.00012 0.00115 1.05569 D53 -3.14030 0.00002 0.00100 -0.00008 0.00092 -3.13937 D54 3.12881 -0.00002 0.00099 -0.00071 0.00029 3.12910 D55 -1.05745 0.00001 0.00111 -0.00042 0.00069 -1.05676 D56 1.03090 -0.00001 0.00108 -0.00062 0.00046 1.03136 D57 1.04529 -0.00001 0.00084 -0.00036 0.00048 1.04578 D58 -3.14096 0.00002 0.00095 -0.00007 0.00088 -3.14008 D59 -1.05262 -0.00001 0.00093 -0.00027 0.00065 -1.05196 D60 -3.08307 -0.00001 -0.00159 -0.00035 -0.00194 -3.08501 D61 -0.98245 0.00000 -0.00140 -0.00040 -0.00180 -0.98426 D62 1.10776 0.00000 -0.00140 -0.00036 -0.00175 1.10601 D63 1.06971 -0.00001 -0.00132 -0.00057 -0.00189 1.06782 D64 -3.11285 0.00000 -0.00113 -0.00063 -0.00176 -3.11461 D65 -1.02263 0.00000 -0.00113 -0.00058 -0.00171 -1.02434 D66 -0.98717 -0.00002 -0.00136 -0.00046 -0.00182 -0.98899 D67 1.11345 -0.00001 -0.00117 -0.00052 -0.00169 1.11176 D68 -3.07952 -0.00001 -0.00117 -0.00047 -0.00164 -3.08116 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012606 0.001800 NO RMS Displacement 0.003065 0.001200 NO Predicted change in Energy=-7.769771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014917 -0.013995 0.018815 2 6 0 -0.031882 0.008873 1.522273 3 6 0 1.157633 0.049195 2.246044 4 6 0 1.149351 0.017052 3.631784 5 6 0 -0.052411 -0.054303 4.320728 6 6 0 -1.247706 -0.061313 3.615281 7 6 0 -1.230160 -0.035832 2.224958 8 1 0 -2.167474 -0.067778 1.680470 9 6 0 -2.529387 -0.210436 4.384544 10 7 0 -3.534441 0.681549 4.148298 11 6 0 -4.776068 0.468959 4.893903 12 6 0 -5.635895 -0.610058 4.254297 13 1 0 -5.899187 -0.336729 3.232187 14 1 0 -5.090962 -1.551946 4.237642 15 1 0 -6.555624 -0.752323 4.821421 16 1 0 -4.530460 0.189959 5.918505 17 1 0 -5.309656 1.418720 4.919069 18 6 0 -3.320843 2.008139 3.579859 19 6 0 -2.909509 3.028270 4.634044 20 1 0 -2.812163 4.020518 4.193873 21 1 0 -3.645119 3.081127 5.436878 22 1 0 -1.949739 2.747193 5.068848 23 1 0 -2.561438 1.953714 2.806558 24 1 0 -4.249991 2.311071 3.094354 25 8 0 -2.654641 -1.129854 5.174792 26 1 0 -0.075287 -0.116401 5.400289 27 1 0 2.082808 0.038800 4.177776 28 1 0 2.099864 0.097771 1.713868 29 1 0 0.203186 -1.018481 -0.347901 30 1 0 -0.976581 0.288398 -0.392292 31 1 0 0.752084 0.652161 -0.374908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503727 0.000000 3 C 2.517820 1.392989 0.000000 4 C 3.796054 2.417729 1.386137 0.000000 5 C 4.302265 2.799243 2.404003 1.387071 0.000000 6 C 3.802180 2.421536 2.769960 2.398394 1.387960 7 C 2.518801 1.389832 2.389400 2.764783 2.404098 8 H 2.719832 2.142814 3.374892 3.849174 3.382992 9 C 5.041898 3.805026 4.270212 3.761850 2.482713 10 N 5.470234 4.429043 5.102353 4.758807 3.563109 11 C 6.831419 5.838396 6.511235 6.075175 4.786990 12 C 7.063285 6.265141 7.114754 6.842540 5.611468 13 H 6.712268 6.121153 7.135834 7.068714 5.953946 14 H 6.777169 5.950098 6.750930 6.462996 5.257075 15 H 8.148067 7.350034 8.171250 7.834144 6.559703 16 H 7.432232 6.292603 6.772089 6.125295 4.760828 17 H 7.355231 6.432790 7.130673 6.733539 5.492398 18 C 5.263003 4.364400 5.066880 4.893848 3.935124 19 C 6.239742 5.203904 5.578448 5.152310 4.214669 20 H 6.444609 5.564234 5.943461 5.660148 4.923057 21 H 7.218972 6.149663 6.514634 5.969410 4.897373 22 H 6.072110 4.873886 4.990308 4.373006 3.465245 23 H 4.257717 3.439541 4.215786 4.266334 3.552472 24 H 5.727191 5.056085 5.922678 5.891031 4.971787 25 O 5.898931 4.638584 4.949865 4.262232 2.942420 26 H 5.382787 3.880282 3.390690 2.155264 1.081588 27 H 4.658347 3.394777 2.141878 1.081630 2.142024 28 H 2.712563 2.142184 1.083222 2.142053 3.383952 29 H 1.091349 2.146687 2.963014 4.219650 4.773999 30 H 1.088691 2.153172 3.401898 4.559210 4.814986 31 H 1.089528 2.151213 2.719821 4.076120 4.816150 6 7 8 9 10 6 C 0.000000 7 C 1.390667 0.000000 8 H 2.142314 1.084456 0.000000 9 C 1.502236 2.526320 2.731913 0.000000 10 N 2.462744 3.086030 2.918950 1.364398 0.000000 11 C 3.790172 4.466716 4.173608 2.401791 1.463817 12 C 4.468296 4.884512 4.353000 3.134813 2.468926 13 H 4.675349 4.785902 4.050413 3.563625 2.732795 14 H 4.168925 4.610346 4.157964 2.895322 2.723828 15 H 5.486918 5.967876 5.439673 4.085962 3.411250 16 H 4.018016 4.958352 4.859123 2.552968 2.089820 17 H 4.515507 5.100612 4.750949 3.266460 2.070966 18 C 2.929468 3.222503 3.040949 2.489176 1.458968 19 C 3.653080 4.244129 4.342779 3.270468 2.476608 20 H 4.409495 4.778424 4.842209 4.244678 3.416501 21 H 4.352096 5.085656 5.119535 3.631343 2.725925 22 H 3.239354 4.043604 4.410507 3.090604 2.761445 23 H 2.537766 2.463504 2.347277 2.678547 2.089355 24 H 3.861773 3.922140 3.463361 3.314071 2.068369 25 O 2.356549 3.453629 3.684512 1.218815 2.260292 26 H 2.136318 3.379786 4.268098 2.657666 3.764300 27 H 3.379164 3.846404 4.930800 4.623551 5.653980 28 H 3.853167 3.371664 4.270678 5.353267 6.165439 29 H 4.327594 3.104784 3.261618 5.524123 6.088987 30 H 4.031928 2.649419 2.416904 5.047594 5.226296 31 H 4.519935 3.340947 3.642349 5.845041 6.231737 11 12 13 14 15 11 C 0.000000 12 C 1.520748 0.000000 13 H 2.161441 1.090294 0.000000 14 H 2.147997 1.088294 1.772264 0.000000 15 H 2.159537 1.089848 1.768980 1.767889 0.000000 16 H 1.089942 2.152116 3.060575 2.484693 2.488529 17 H 1.089677 2.159698 2.504938 3.055655 2.505075 18 C 2.492683 3.559395 3.502447 4.029914 4.430060 19 C 3.178308 4.562326 4.714508 5.088639 5.255677 20 H 4.118318 5.423961 5.425878 6.020564 6.098141 21 H 2.897808 4.357355 4.650078 4.999400 4.852337 22 H 3.634432 5.051967 5.336856 5.388950 5.789819 23 H 3.386163 4.256896 4.070363 4.553696 5.228368 24 H 2.628405 3.434996 3.122449 4.115488 4.205126 25 O 2.671246 3.163127 3.863915 2.644253 3.935107 26 H 4.764076 5.698891 6.218281 5.345047 6.537144 27 H 6.909563 7.746306 8.046577 7.348268 8.698429 28 H 7.584777 8.172929 8.153459 7.797370 9.235638 29 H 7.381190 7.445933 7.107797 7.024229 8.513181 30 H 6.512493 6.641327 6.144890 6.461523 7.706595 31 H 7.639005 7.989306 7.630756 7.763690 9.076177 16 17 18 19 20 16 H 0.000000 17 H 1.765184 0.000000 18 C 3.199722 2.469064 0.000000 19 C 3.511884 2.903893 1.523538 0.000000 20 H 4.538732 3.678686 2.164587 1.089855 0.000000 21 H 3.061805 2.408819 2.169096 1.090164 1.766729 22 H 3.731150 3.616119 2.154812 1.090512 1.769382 23 H 4.083148 3.507367 1.085197 2.148379 2.501837 24 H 3.543108 2.291018 1.091238 2.163772 2.489679 25 O 2.411164 3.689137 3.582546 4.200876 5.245317 26 H 4.495661 5.476020 4.285005 4.302198 5.104903 27 H 6.840198 7.556602 5.782322 5.836810 6.309919 28 H 7.851666 8.180416 6.042804 6.496851 6.757690 29 H 7.945790 8.004521 6.083297 7.133361 7.423716 30 H 7.243335 6.947209 4.922505 6.042116 6.191203 31 H 8.229577 8.084460 5.836744 6.644001 6.702495 21 22 23 24 25 21 H 0.000000 22 H 1.766712 0.000000 23 H 3.060067 2.474215 0.000000 24 H 2.538952 3.062676 1.749784 0.000000 25 O 4.333832 3.942030 3.889166 4.325890 0.000000 26 H 4.792622 3.438546 4.146536 5.351459 2.780468 27 H 6.606833 4.938708 5.207317 6.814790 4.980284 28 H 7.467666 5.888515 5.134805 6.864772 6.007527 29 H 8.067212 6.939493 5.140787 6.539558 6.219303 30 H 6.992829 6.067681 3.939249 5.192602 5.984960 31 H 7.681935 6.428334 4.774430 6.309398 6.751335 26 27 28 29 30 26 H 0.000000 27 H 2.485157 0.000000 28 H 4.285657 2.464672 0.000000 29 H 5.825203 5.013240 3.015675 0.000000 30 H 5.876239 5.505241 3.733198 1.761180 0.000000 31 H 5.884567 4.782674 2.546928 1.758710 1.766609 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.401224 -2.071753 -0.136621 2 6 0 -2.654451 -0.766647 -0.121590 3 6 0 -3.332803 0.438602 0.044641 4 6 0 -2.656037 1.647692 0.006386 5 6 0 -1.284273 1.673150 -0.197531 6 6 0 -0.588784 0.479490 -0.331345 7 6 0 -1.276468 -0.728806 -0.298690 8 1 0 -0.729420 -1.655927 -0.429950 9 6 0 0.883894 0.540401 -0.621550 10 7 0 1.728751 -0.195446 0.157122 11 6 0 3.149006 -0.132749 -0.191740 12 6 0 3.481329 -1.054047 -1.355117 13 1 0 3.240370 -2.088258 -1.107962 14 1 0 2.908688 -0.759057 -2.232298 15 1 0 4.542040 -0.995397 -1.598472 16 1 0 3.405992 0.895380 -0.446459 17 1 0 3.716681 -0.415207 0.694466 18 6 0 1.395461 -0.654583 1.501257 19 6 0 1.648397 0.415472 2.555854 20 1 0 1.446063 0.028796 3.554516 21 1 0 2.682407 0.759507 2.525512 22 1 0 0.998331 1.272959 2.378800 23 1 0 0.354959 -0.961229 1.532505 24 1 0 1.996420 -1.542684 1.703555 25 8 0 1.287455 1.216074 -1.552202 26 1 0 -0.746350 2.608986 -0.265953 27 1 0 -3.199991 2.574768 0.127084 28 1 0 -4.405159 0.425985 0.197164 29 1 0 -3.865858 -2.237567 -1.110101 30 1 0 -2.735948 -2.910487 0.061325 31 1 0 -4.194407 -2.078361 0.610298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1295905 0.4051086 0.3984976 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.6896154851 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.011591 -0.000051 0.000077 Ang= -1.33 deg. 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(RM062X) = -597.458846681 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000019894 -0.000002994 0.000018303 2 6 -0.000082972 0.000001912 -0.000013829 3 6 0.000023888 0.000005849 0.000018654 4 6 0.000041464 -0.000003076 -0.000026481 5 6 -0.000017886 0.000011019 0.000011312 6 6 0.000008119 0.000023927 -0.000027090 7 6 0.000002231 -0.000012088 -0.000028679 8 1 -0.000013623 -0.000001952 0.000013080 9 6 0.000027446 -0.000069569 0.000064658 10 7 -0.000021428 0.000021393 -0.000035639 11 6 0.000010110 -0.000007236 0.000013310 12 6 0.000047984 -0.000025102 -0.000014853 13 1 -0.000009189 0.000025815 -0.000005619 14 1 0.000009558 -0.000030645 0.000002575 15 1 0.000008127 0.000015011 0.000025558 16 1 0.000021381 -0.000007596 0.000029435 17 1 -0.000013455 0.000023182 -0.000011796 18 6 -0.000018932 0.000031295 0.000017749 19 6 -0.000017041 -0.000019742 0.000004391 20 1 -0.000003237 0.000000862 -0.000015419 21 1 -0.000001979 0.000016463 0.000020670 22 1 0.000026320 -0.000003988 0.000006127 23 1 0.000021894 -0.000017316 -0.000007455 24 1 -0.000015969 -0.000004700 -0.000008904 25 8 -0.000048791 0.000010003 -0.000031563 26 1 0.000001643 -0.000000436 0.000012891 27 1 0.000006633 0.000014944 -0.000005613 28 1 0.000010049 0.000006806 -0.000009165 29 1 -0.000006528 -0.000012340 -0.000006319 30 1 -0.000022286 0.000000760 0.000008872 31 1 0.000006575 0.000009536 -0.000019160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082972 RMS 0.000022157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085742 RMS 0.000018529 Search for a local minimum. Step number 16 out of a maximum of 163 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -7.71D-06 DEPred=-7.77D-07 R= 9.92D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 1.4142D-01 3.9510D-02 Trust test= 9.92D+00 RLast= 1.32D-02 DXMaxT set to 8.41D-02 ITU= 1 1 1 0 -1 1 -1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00096 0.00173 0.00327 0.00454 0.00521 Eigenvalues --- 0.00735 0.00922 0.01502 0.01755 0.02040 Eigenvalues --- 0.02111 0.02119 0.02138 0.02163 0.02201 Eigenvalues --- 0.02366 0.03040 0.04197 0.04791 0.05049 Eigenvalues --- 0.05413 0.05445 0.05544 0.05630 0.05744 Eigenvalues --- 0.05832 0.07088 0.07329 0.09360 0.09722 Eigenvalues --- 0.12916 0.13267 0.14691 0.15734 0.15850 Eigenvalues --- 0.15991 0.15999 0.16001 0.16011 0.16016 Eigenvalues --- 0.16037 0.16103 0.16425 0.16649 0.17196 Eigenvalues --- 0.20662 0.22079 0.22341 0.23479 0.23584 Eigenvalues --- 0.24270 0.24701 0.24864 0.26089 0.28473 Eigenvalues --- 0.29270 0.29717 0.31048 0.31374 0.33925 Eigenvalues --- 0.33976 0.34075 0.34101 0.34119 0.34158 Eigenvalues --- 0.34200 0.34248 0.34270 0.34317 0.34475 Eigenvalues --- 0.34760 0.35022 0.35061 0.35188 0.35318 Eigenvalues --- 0.35507 0.36200 0.37617 0.41707 0.42226 Eigenvalues --- 0.43273 0.45424 0.46138 0.46665 0.48146 Eigenvalues --- 0.56492 0.90854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.27279365D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73463 0.43742 -1.30848 1.18408 -0.04765 Iteration 1 RMS(Cart)= 0.00237788 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84163 -0.00001 -0.00001 0.00002 0.00001 2.84165 R2 2.06235 0.00001 -0.00001 0.00002 0.00001 2.06236 R3 2.05733 0.00001 0.00000 0.00001 0.00002 2.05735 R4 2.05891 0.00002 0.00001 0.00003 0.00004 2.05895 R5 2.63237 0.00005 0.00003 0.00008 0.00011 2.63248 R6 2.62640 -0.00003 -0.00002 0.00000 -0.00002 2.62638 R7 2.61942 0.00000 -0.00003 0.00000 -0.00003 2.61939 R8 2.04699 0.00001 0.00000 0.00002 0.00002 2.04701 R9 2.62118 0.00004 0.00005 0.00009 0.00014 2.62132 R10 2.04398 0.00000 0.00000 0.00002 0.00002 2.04400 R11 2.62287 0.00002 -0.00003 0.00001 -0.00002 2.62285 R12 2.04390 0.00002 0.00001 0.00003 0.00004 2.04395 R13 2.62798 -0.00001 0.00000 0.00005 0.00004 2.62802 R14 2.83881 0.00001 0.00005 0.00005 0.00010 2.83892 R15 2.04932 0.00000 0.00000 0.00001 0.00001 2.04933 R16 2.57834 0.00001 -0.00010 0.00005 -0.00006 2.57828 R17 2.30323 -0.00002 -0.00001 -0.00003 -0.00004 2.30319 R18 2.76621 -0.00005 -0.00012 0.00009 -0.00003 2.76618 R19 2.75705 0.00000 -0.00003 0.00003 0.00000 2.75705 R20 2.87380 -0.00002 -0.00005 0.00004 -0.00001 2.87379 R21 2.05969 0.00003 -0.00003 0.00010 0.00007 2.05976 R22 2.05919 0.00003 0.00003 0.00003 0.00006 2.05925 R23 2.06036 0.00002 0.00001 0.00002 0.00003 2.06038 R24 2.05658 0.00003 0.00002 0.00001 0.00003 2.05660 R25 2.05951 0.00000 -0.00001 0.00002 0.00001 2.05953 R26 2.87907 0.00001 -0.00002 0.00003 0.00001 2.87908 R27 2.05073 0.00002 0.00000 0.00006 0.00006 2.05078 R28 2.06214 0.00002 0.00002 -0.00003 -0.00001 2.06213 R29 2.05953 0.00001 -0.00001 0.00002 0.00001 2.05954 R30 2.06011 0.00002 0.00000 0.00004 0.00003 2.06015 R31 2.06077 0.00003 0.00001 0.00005 0.00006 2.06083 A1 1.93073 0.00000 -0.00001 -0.00004 -0.00006 1.93067 A2 1.94267 -0.00003 -0.00003 0.00002 -0.00001 1.94265 A3 1.93901 0.00002 0.00002 -0.00008 -0.00006 1.93895 A4 1.88104 0.00001 0.00001 0.00006 0.00007 1.88112 A5 1.87616 0.00000 0.00001 0.00001 0.00002 1.87618 A6 1.89183 0.00001 0.00001 0.00004 0.00004 1.89188 A7 2.10632 -0.00001 -0.00001 -0.00008 -0.00009 2.10623 A8 2.11150 0.00000 0.00000 0.00007 0.00008 2.11158 A9 2.06516 0.00001 0.00001 0.00000 0.00001 2.06517 A10 2.11024 0.00000 -0.00001 0.00002 0.00001 2.11025 A11 2.08153 0.00000 0.00000 -0.00001 -0.00001 2.08152 A12 2.09138 0.00000 0.00001 0.00000 0.00000 2.09138 A13 2.09777 -0.00001 0.00000 -0.00001 -0.00001 2.09776 A14 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A15 2.09212 0.00001 -0.00001 0.00002 0.00001 2.09213 A16 2.08742 -0.00001 -0.00001 -0.00002 -0.00004 2.08738 A17 2.11418 0.00001 -0.00005 -0.00007 -0.00012 2.11406 A18 2.08152 0.00000 0.00006 0.00010 0.00016 2.08167 A19 2.09114 0.00002 0.00002 0.00005 0.00007 2.09120 A20 2.06574 0.00004 0.00014 0.00007 0.00020 2.06594 A21 2.12297 -0.00006 -0.00016 -0.00009 -0.00025 2.12271 A22 2.11406 -0.00001 -0.00001 -0.00003 -0.00003 2.11402 A23 2.08552 0.00002 0.00002 0.00007 0.00009 2.08561 A24 2.08348 -0.00001 -0.00001 -0.00004 -0.00005 2.08342 A25 2.06566 -0.00007 -0.00007 -0.00025 -0.00032 2.06534 A26 2.08815 0.00009 0.00010 0.00020 0.00031 2.08846 A27 2.12908 -0.00002 -0.00002 0.00004 0.00002 2.12910 A28 2.02826 -0.00005 0.00003 -0.00005 -0.00001 2.02825 A29 2.15803 0.00002 0.00023 -0.00029 -0.00005 2.15797 A30 2.04282 0.00003 0.00009 0.00007 0.00018 2.04299 A31 1.94808 -0.00005 -0.00019 0.00013 -0.00007 1.94801 A32 1.90166 0.00001 -0.00013 0.00016 0.00003 1.90169 A33 1.87604 0.00002 0.00013 -0.00021 -0.00008 1.87596 A34 1.91894 0.00002 -0.00002 0.00001 -0.00001 1.91893 A35 1.92973 0.00001 0.00015 -0.00011 0.00004 1.92977 A36 1.88782 0.00000 0.00006 0.00003 0.00009 1.88791 A37 1.93151 -0.00002 0.00007 -0.00011 -0.00004 1.93147 A38 1.91496 0.00003 -0.00014 0.00005 -0.00009 1.91487 A39 1.92933 -0.00004 -0.00001 -0.00007 -0.00008 1.92925 A40 1.90026 0.00001 0.00003 0.00016 0.00019 1.90046 A41 1.89311 0.00002 0.00003 -0.00002 0.00001 1.89312 A42 1.89394 0.00001 0.00002 -0.00001 0.00001 1.89395 A43 1.95926 0.00002 -0.00008 -0.00001 -0.00009 1.95917 A44 1.91186 -0.00002 -0.00008 -0.00005 -0.00013 1.91173 A45 1.87665 -0.00001 0.00007 0.00001 0.00008 1.87672 A46 1.91528 0.00000 0.00002 0.00004 0.00006 1.91534 A47 1.93035 0.00001 0.00010 0.00000 0.00010 1.93045 A48 1.86787 0.00000 -0.00002 0.00000 -0.00002 1.86785 A49 1.93293 -0.00003 0.00003 -0.00002 0.00001 1.93295 A50 1.93890 0.00003 -0.00003 0.00008 0.00004 1.93895 A51 1.91869 0.00000 -0.00004 -0.00003 -0.00007 1.91862 A52 1.88973 0.00000 0.00003 0.00003 0.00005 1.88979 A53 1.89345 0.00001 0.00001 -0.00003 -0.00002 1.89343 A54 1.88887 -0.00001 0.00001 -0.00002 -0.00002 1.88886 D1 1.38441 0.00001 -0.00050 0.00005 -0.00046 1.38395 D2 -1.73515 0.00001 -0.00064 0.00011 -0.00053 -1.73568 D3 -2.80796 0.00000 -0.00052 0.00011 -0.00041 -2.80837 D4 0.35567 0.00000 -0.00065 0.00017 -0.00048 0.35518 D5 -0.69789 0.00000 -0.00052 0.00011 -0.00041 -0.69830 D6 2.46573 0.00000 -0.00065 0.00017 -0.00048 2.46525 D7 -3.09670 0.00001 -0.00016 0.00000 -0.00016 -3.09686 D8 0.03571 0.00001 -0.00012 0.00010 -0.00002 0.03569 D9 0.02344 0.00001 -0.00003 -0.00006 -0.00009 0.02335 D10 -3.12734 0.00001 0.00001 0.00004 0.00005 -3.12728 D11 3.10253 -0.00001 0.00022 -0.00007 0.00015 3.10269 D12 -0.02142 0.00000 -0.00001 -0.00002 -0.00004 -0.02145 D13 -0.01754 -0.00001 0.00009 -0.00001 0.00008 -0.01745 D14 -3.14149 0.00000 -0.00014 0.00004 -0.00010 -3.14159 D15 -0.00160 0.00000 -0.00006 0.00008 0.00002 -0.00158 D16 3.13052 0.00000 0.00002 0.00009 0.00010 3.13062 D17 -3.13395 0.00000 -0.00011 -0.00002 -0.00013 -3.13408 D18 -0.00184 0.00000 -0.00003 -0.00001 -0.00004 -0.00188 D19 -0.02656 -0.00001 0.00010 -0.00003 0.00007 -0.02649 D20 3.10243 0.00000 0.00000 0.00008 0.00008 3.10251 D21 3.12451 -0.00001 0.00002 -0.00004 -0.00002 3.12449 D22 -0.02969 0.00000 -0.00008 0.00007 0.00000 -0.02969 D23 0.03231 0.00001 -0.00004 -0.00003 -0.00007 0.03224 D24 3.08762 0.00001 -0.00003 0.00019 0.00016 3.08777 D25 -3.09691 0.00000 0.00005 -0.00014 -0.00009 -3.09700 D26 -0.04161 0.00000 0.00006 0.00008 0.00014 -0.04146 D27 -0.01019 0.00000 -0.00006 0.00005 -0.00001 -0.01020 D28 3.11378 0.00000 0.00018 0.00001 0.00018 3.11396 D29 -3.06259 -0.00001 -0.00008 -0.00019 -0.00027 -3.06286 D30 0.06138 -0.00001 0.00015 -0.00023 -0.00008 0.06130 D31 2.26172 -0.00002 -0.00197 -0.00173 -0.00370 2.25803 D32 -0.90546 -0.00003 -0.00146 -0.00194 -0.00340 -0.90886 D33 -0.96781 -0.00001 -0.00195 -0.00150 -0.00345 -0.97126 D34 2.14819 -0.00003 -0.00144 -0.00171 -0.00315 2.14505 D35 3.11085 0.00000 0.00076 0.00036 0.00112 3.11197 D36 -0.38922 0.00000 0.00201 -0.00049 0.00152 -0.38770 D37 -0.00452 0.00001 0.00023 0.00057 0.00081 -0.00371 D38 2.77860 0.00001 0.00149 -0.00028 0.00121 2.77981 D39 -1.40548 0.00000 0.00034 0.00073 0.00107 -1.40441 D40 0.71700 0.00000 0.00010 0.00093 0.00103 0.71804 D41 2.75886 0.00001 0.00018 0.00093 0.00111 2.75997 D42 2.07023 0.00000 -0.00085 0.00160 0.00074 2.07097 D43 -2.09048 0.00000 -0.00109 0.00180 0.00071 -2.08977 D44 -0.04862 0.00001 -0.00102 0.00180 0.00078 -0.04784 D45 -1.45267 0.00001 0.00066 0.00005 0.00072 -1.45195 D46 0.67964 0.00001 0.00058 0.00007 0.00064 0.68028 D47 2.70359 0.00000 0.00055 0.00005 0.00060 2.70418 D48 1.32770 0.00000 0.00192 -0.00083 0.00109 1.32879 D49 -2.82318 0.00000 0.00183 -0.00082 0.00101 -2.82217 D50 -0.79923 -0.00001 0.00180 -0.00083 0.00097 -0.79826 D51 -1.04164 -0.00002 0.00036 -0.00019 0.00017 -1.04147 D52 1.05569 0.00000 0.00035 -0.00002 0.00033 1.05602 D53 -3.13937 0.00000 0.00028 -0.00005 0.00023 -3.13914 D54 3.12910 0.00000 0.00066 -0.00048 0.00019 3.12929 D55 -1.05676 0.00001 0.00066 -0.00031 0.00034 -1.05641 D56 1.03136 0.00001 0.00059 -0.00034 0.00025 1.03161 D57 1.04578 -0.00002 0.00050 -0.00045 0.00006 1.04583 D58 -3.14008 -0.00001 0.00049 -0.00028 0.00021 -3.13987 D59 -1.05196 0.00000 0.00043 -0.00031 0.00012 -1.05185 D60 -3.08501 -0.00001 0.00028 -0.00048 -0.00020 -3.08521 D61 -0.98426 -0.00001 0.00031 -0.00041 -0.00010 -0.98436 D62 1.10601 0.00000 0.00027 -0.00041 -0.00014 1.10587 D63 1.06782 0.00000 0.00042 -0.00044 -0.00002 1.06780 D64 -3.11461 0.00000 0.00045 -0.00037 0.00008 -3.11453 D65 -1.02434 0.00001 0.00041 -0.00037 0.00004 -1.02431 D66 -0.98899 0.00000 0.00038 -0.00048 -0.00010 -0.98908 D67 1.11176 0.00000 0.00041 -0.00040 0.00001 1.11177 D68 -3.08116 0.00001 0.00038 -0.00041 -0.00003 -3.08119 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.010576 0.001800 NO RMS Displacement 0.002378 0.001200 NO Predicted change in Energy=-2.924117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014396 -0.015583 0.018533 2 6 0 -0.032132 0.008529 1.521970 3 6 0 1.157080 0.051380 2.246211 4 6 0 1.148300 0.020590 3.631963 5 6 0 -0.053691 -0.051943 4.320527 6 6 0 -1.248652 -0.061568 3.614561 7 6 0 -1.230618 -0.037422 2.224198 8 1 0 -2.167713 -0.071240 1.679436 9 6 0 -2.530659 -0.211688 4.383194 10 7 0 -3.535001 0.681371 4.148151 11 6 0 -4.776595 0.469036 4.893854 12 6 0 -5.636730 -0.609649 4.254118 13 1 0 -5.899852 -0.336113 3.232005 14 1 0 -5.092075 -1.551717 4.237611 15 1 0 -6.556548 -0.751558 4.821199 16 1 0 -4.530977 0.189770 5.918421 17 1 0 -5.309877 1.419004 4.919132 18 6 0 -3.320413 2.008179 3.580597 19 6 0 -2.906602 3.026810 4.635273 20 1 0 -2.808306 4.019321 4.195891 21 1 0 -3.641270 3.079944 5.438975 22 1 0 -1.946731 2.743974 5.068789 23 1 0 -2.561882 1.953351 2.806426 24 1 0 -4.249666 2.312697 3.096295 25 8 0 -2.656747 -1.132305 5.171878 26 1 0 -0.076782 -0.112934 5.400170 27 1 0 2.081512 0.044397 4.178308 28 1 0 2.099448 0.101003 1.714354 29 1 0 0.205965 -1.019952 -0.347166 30 1 0 -0.976485 0.284520 -0.393283 31 1 0 0.751480 0.651816 -0.375331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503734 0.000000 3 C 2.517814 1.393049 0.000000 4 C 3.796057 2.417775 1.386122 0.000000 5 C 4.302327 2.799294 2.404045 1.387143 0.000000 6 C 3.802225 2.421523 2.769961 2.398423 1.387952 7 C 2.518855 1.389822 2.389450 2.764855 2.404156 8 H 2.720012 2.142864 3.374984 3.849252 3.383020 9 C 5.041854 3.804962 4.270283 3.762052 2.482904 10 N 5.471210 4.429406 5.101949 4.757771 3.561878 11 C 6.832433 5.838801 6.510986 6.074360 4.786015 12 C 7.064258 6.265645 7.115090 6.842581 5.611218 13 H 6.713251 6.121531 7.135982 7.068497 5.953422 14 H 6.778137 5.950807 6.751854 6.463841 5.257519 15 H 8.149049 7.350554 8.171617 7.834231 6.559518 16 H 7.433058 6.292952 6.771873 6.124598 4.760019 17 H 7.356359 6.433098 7.129967 6.732044 5.490856 18 C 5.264376 4.364555 5.065332 4.891068 3.932312 19 C 6.239815 5.202428 5.574434 5.146477 4.209144 20 H 6.444897 5.562684 5.938863 5.653547 4.917177 21 H 7.219258 6.148366 6.510768 5.963633 4.891867 22 H 6.070762 4.871168 4.985043 4.365834 3.458417 23 H 4.258958 3.439737 4.214500 4.264097 3.550314 24 H 5.729835 5.057201 5.921916 5.888865 4.969554 25 O 5.897969 4.638096 4.950344 4.263671 2.944126 26 H 5.382879 3.880359 3.390704 2.155275 1.081611 27 H 4.658343 3.394836 2.141874 1.081640 2.142102 28 H 2.712514 2.142240 1.083232 2.142049 3.384013 29 H 1.091354 2.146656 2.962765 4.219501 4.774078 30 H 1.088701 2.153176 3.401967 4.559274 4.815056 31 H 1.089549 2.151189 2.719838 4.076067 4.816084 6 7 8 9 10 6 C 0.000000 7 C 1.390690 0.000000 8 H 2.142306 1.084461 0.000000 9 C 1.502289 2.526210 2.731623 0.000000 10 N 2.462532 3.086817 2.920694 1.364369 0.000000 11 C 3.790054 4.467383 4.175003 2.401747 1.463802 12 C 4.468183 4.884859 4.353499 3.134121 2.468852 13 H 4.674975 4.786088 4.050863 3.562609 2.732604 14 H 4.169009 4.610615 4.157880 2.894430 2.723815 15 H 5.486877 5.968243 5.440163 4.085473 3.411162 16 H 4.018034 4.958959 4.860261 2.553305 2.089856 17 H 4.515257 5.101392 4.752858 3.266564 2.070918 18 C 2.928685 3.223592 3.044194 2.489113 1.458967 19 C 3.650853 4.244022 4.345210 3.269976 2.476541 20 H 4.407280 4.778477 4.845162 4.244244 3.416471 21 H 4.349966 5.085667 5.122057 3.630836 2.725925 22 H 3.236225 4.042361 4.411573 3.089813 2.761250 23 H 2.537233 2.464636 2.350413 2.678538 2.089287 24 H 3.861582 3.924062 3.467733 3.314153 2.068423 25 O 2.356787 3.452742 3.682684 1.218793 2.260258 26 H 2.136427 3.379917 4.268208 2.658102 3.762678 27 H 3.379206 3.846486 4.930888 4.623817 5.652598 28 H 3.853179 3.371712 4.270778 5.353351 6.164998 29 H 4.327782 3.105004 3.262134 5.524374 6.090747 30 H 4.031956 2.649422 2.416972 5.047416 5.227630 31 H 4.519810 3.340855 3.642330 5.844795 6.231908 11 12 13 14 15 11 C 0.000000 12 C 1.520742 0.000000 13 H 2.161415 1.090307 0.000000 14 H 2.147935 1.088308 1.772410 0.000000 15 H 2.159481 1.089854 1.769005 1.767911 0.000000 16 H 1.089980 2.152130 3.060589 2.484498 2.488560 17 H 1.089710 2.159748 2.504976 3.055666 2.505019 18 C 2.492804 3.559773 3.502960 4.030299 4.430328 19 C 3.178985 4.563191 4.715714 5.088943 5.256685 20 H 4.118960 5.425010 5.427388 6.021113 6.099312 21 H 2.898785 4.358766 4.652027 5.000039 4.853956 22 H 3.635116 5.052382 5.337403 5.388599 5.790548 23 H 3.386075 4.256698 4.069989 4.553643 5.228116 24 H 2.628299 3.435784 3.123737 4.116546 4.205551 25 O 2.671207 3.161606 3.861963 2.641890 3.934004 26 H 4.762698 5.698525 6.217628 5.345541 6.536851 27 H 6.908398 7.746276 8.046270 7.349249 8.698444 28 H 7.584499 8.173364 8.153719 7.798481 9.236103 29 H 7.383176 7.448306 7.110493 7.026534 8.515610 30 H 6.513732 6.641970 6.145523 6.461813 7.707229 31 H 7.639197 7.989514 7.630800 7.764144 9.076378 16 17 18 19 20 16 H 0.000000 17 H 1.765299 0.000000 18 C 3.199610 2.469164 0.000000 19 C 3.511960 2.905399 1.523546 0.000000 20 H 4.538741 3.680025 2.164609 1.089861 0.000000 21 H 3.061789 2.411059 2.169147 1.090182 1.766782 22 H 3.731509 3.617829 2.154788 1.090543 1.769399 23 H 4.083145 3.507212 1.085227 2.148448 2.501914 24 H 3.542648 2.290299 1.091233 2.163846 2.489818 25 O 2.412042 3.689466 3.582634 4.201025 5.245452 26 H 4.494449 5.473894 4.281485 4.295456 5.097749 27 H 6.839162 7.554535 5.778797 5.829656 6.301639 28 H 7.851407 8.179598 6.041115 6.492508 6.752577 29 H 7.947303 8.006680 6.085412 7.133657 7.424249 30 H 7.244377 6.948892 4.925111 6.044161 6.193935 31 H 8.229773 8.084551 5.836900 6.642915 6.701361 21 22 23 24 25 21 H 0.000000 22 H 1.766741 0.000000 23 H 3.060165 2.474224 0.000000 24 H 2.539087 3.062717 1.749791 0.000000 25 O 4.334013 3.942117 3.889169 4.325907 0.000000 26 H 4.785556 3.430517 4.144003 5.348316 2.783425 27 H 6.599550 4.930255 5.204544 6.811736 4.982260 28 H 7.463427 5.882950 5.133401 6.863861 6.008070 29 H 8.067825 6.937853 5.142630 6.543441 6.218327 30 H 6.995049 6.068321 3.941651 5.196573 5.983451 31 H 7.681030 6.426190 4.774509 6.310481 6.750602 26 27 28 29 30 26 H 0.000000 27 H 2.485142 0.000000 28 H 4.285672 2.464670 0.000000 29 H 5.825333 5.013026 3.015241 0.000000 30 H 5.876354 5.505311 3.733252 1.761239 0.000000 31 H 5.884494 4.782633 2.546997 1.758746 1.766661 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.402288 -2.073470 -0.093513 2 6 0 -2.654600 -0.768854 -0.105899 3 6 0 -3.332147 0.440040 0.035843 4 6 0 -2.654665 1.647653 -0.027585 5 6 0 -1.282918 1.668043 -0.232666 6 6 0 -0.588302 0.471425 -0.342329 7 6 0 -1.276704 -0.735546 -0.284505 8 1 0 -0.730210 -1.665481 -0.396847 9 6 0 0.884376 0.525071 -0.634244 10 7 0 1.728919 -0.192090 0.161952 11 6 0 3.149359 -0.137175 -0.187402 12 6 0 3.482269 -1.084286 -1.329683 13 1 0 3.240972 -2.112679 -1.059585 14 1 0 2.910297 -0.808714 -2.213607 15 1 0 4.543171 -1.031231 -1.573516 16 1 0 3.406506 0.885024 -0.464963 17 1 0 3.716468 -0.399778 0.705288 18 6 0 1.394648 -0.620103 1.516077 19 6 0 1.645234 0.474664 2.545583 20 1 0 1.442053 0.111336 3.552810 21 1 0 2.678924 0.819047 2.508389 22 1 0 0.994449 1.327063 2.347641 23 1 0 0.354398 -0.927050 1.553227 24 1 0 1.996259 -1.502615 1.739744 25 8 0 1.288222 1.178213 -1.580696 26 1 0 -0.744533 2.602019 -0.320481 27 1 0 -3.197981 2.577360 0.074382 28 1 0 -4.404427 0.431226 0.189236 29 1 0 -3.868020 -2.258748 -1.062956 30 1 0 -2.737378 -2.908452 0.120892 31 1 0 -4.194734 -2.064178 0.654189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1298592 0.4050428 0.3986504 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.7161017415 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.011147 0.000158 0.000073 Ang= 1.28 deg. 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(RM062X) = -597.458840444 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000001354 0.000009217 0.000004479 2 6 -0.000039078 -0.000006361 0.000003049 3 6 0.000018348 0.000003995 0.000006633 4 6 -0.000017654 0.000003892 -0.000005869 5 6 -0.000047049 0.000003478 0.000011765 6 6 0.000010903 0.000013370 -0.000028975 7 6 0.000036828 -0.000021896 -0.000017030 8 1 -0.000015213 0.000009933 0.000011168 9 6 0.000042370 0.000020154 0.000022378 10 7 -0.000013173 0.000009267 -0.000019821 11 6 0.000025292 -0.000030233 0.000003614 12 6 0.000009936 -0.000017558 -0.000015929 13 1 0.000001576 -0.000001489 0.000005503 14 1 -0.000001332 0.000010823 0.000022330 15 1 0.000003481 0.000010270 0.000016701 16 1 0.000004977 0.000011074 0.000029460 17 1 -0.000016570 0.000003976 -0.000014565 18 6 -0.000005156 0.000059569 0.000002559 19 6 -0.000030284 -0.000022207 -0.000031182 20 1 0.000014495 -0.000006955 -0.000003285 21 1 -0.000003351 -0.000001883 0.000004919 22 1 0.000010268 0.000010249 0.000016046 23 1 0.000001812 -0.000006841 -0.000003156 24 1 0.000004534 -0.000031682 -0.000001959 25 8 -0.000024536 -0.000018679 0.000006306 26 1 0.000017829 -0.000000788 -0.000001370 27 1 0.000014119 -0.000001067 -0.000010162 28 1 -0.000000851 0.000002163 -0.000007210 29 1 0.000001493 -0.000007141 -0.000002692 30 1 -0.000008275 -0.000009530 -0.000011260 31 1 0.000002905 0.000002880 0.000007554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059569 RMS 0.000016910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033718 RMS 0.000011910 Search for a local minimum. Step number 17 out of a maximum of 163 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 6.24D-06 DEPred=-2.92D-07 R=-2.13D+01 Trust test=-2.13D+01 RLast= 8.06D-03 DXMaxT set to 5.00D-02 ITU= -1 1 1 1 0 -1 1 -1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00110 0.00152 0.00276 0.00389 0.00503 Eigenvalues --- 0.00677 0.00814 0.01485 0.01549 0.01778 Eigenvalues --- 0.02112 0.02115 0.02139 0.02146 0.02171 Eigenvalues --- 0.02243 0.02504 0.04227 0.04696 0.04782 Eigenvalues --- 0.05367 0.05458 0.05535 0.05609 0.05622 Eigenvalues --- 0.05876 0.07074 0.07331 0.09366 0.09826 Eigenvalues --- 0.12682 0.13287 0.14893 0.15377 0.15688 Eigenvalues --- 0.15821 0.15991 0.15997 0.16002 0.16014 Eigenvalues --- 0.16032 0.16143 0.16211 0.16533 0.17428 Eigenvalues --- 0.19845 0.22007 0.22088 0.22897 0.23506 Eigenvalues --- 0.23651 0.24536 0.24800 0.26420 0.27743 Eigenvalues --- 0.29176 0.29568 0.30964 0.31124 0.33758 Eigenvalues --- 0.33938 0.34022 0.34101 0.34108 0.34151 Eigenvalues --- 0.34202 0.34242 0.34261 0.34291 0.34559 Eigenvalues --- 0.34681 0.34921 0.35033 0.35110 0.35206 Eigenvalues --- 0.35368 0.35849 0.37434 0.41457 0.41783 Eigenvalues --- 0.42512 0.44951 0.46106 0.46747 0.48019 Eigenvalues --- 0.56069 0.91255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.93641921D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17620 0.21407 -0.12362 -0.45297 0.18631 Iteration 1 RMS(Cart)= 0.00428502 RMS(Int)= 0.00000817 Iteration 2 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84165 0.00000 0.00001 0.00002 0.00004 2.84168 R2 2.06236 0.00001 -0.00001 0.00003 0.00003 2.06239 R3 2.05735 0.00001 -0.00001 0.00002 0.00001 2.05735 R4 2.05895 0.00000 -0.00004 0.00004 0.00000 2.05895 R5 2.63248 0.00001 -0.00004 0.00012 0.00008 2.63256 R6 2.62638 -0.00002 0.00004 -0.00004 0.00000 2.62638 R7 2.61939 -0.00001 0.00003 -0.00001 0.00002 2.61941 R8 2.04701 0.00000 -0.00001 0.00002 0.00002 2.04703 R9 2.62132 0.00000 -0.00006 0.00011 0.00006 2.62138 R10 2.04400 0.00001 0.00000 0.00003 0.00003 2.04403 R11 2.62285 -0.00002 0.00005 -0.00002 0.00002 2.62287 R12 2.04395 0.00000 -0.00002 0.00003 0.00001 2.04396 R13 2.62802 0.00000 0.00000 0.00003 0.00003 2.62805 R14 2.83892 0.00000 -0.00004 0.00010 0.00007 2.83898 R15 2.04933 0.00001 -0.00002 0.00003 0.00002 2.04935 R16 2.57828 0.00000 0.00025 -0.00003 0.00022 2.57850 R17 2.30319 0.00002 -0.00006 0.00001 -0.00005 2.30313 R18 2.76618 0.00000 0.00014 0.00002 0.00016 2.76634 R19 2.75705 0.00000 0.00010 0.00003 0.00012 2.75717 R20 2.87379 -0.00001 0.00000 0.00004 0.00005 2.87383 R21 2.05976 0.00002 0.00006 0.00010 0.00017 2.05993 R22 2.05925 0.00001 -0.00003 0.00003 0.00000 2.05925 R23 2.06038 0.00000 -0.00004 0.00004 0.00000 2.06038 R24 2.05660 -0.00001 -0.00003 -0.00004 -0.00007 2.05653 R25 2.05953 0.00000 -0.00001 0.00002 0.00001 2.05953 R26 2.87908 -0.00002 0.00006 -0.00001 0.00005 2.87913 R27 2.05078 0.00000 -0.00003 0.00004 0.00001 2.05079 R28 2.06213 -0.00001 -0.00004 0.00002 -0.00002 2.06211 R29 2.05954 -0.00001 -0.00002 0.00001 -0.00001 2.05952 R30 2.06015 0.00001 -0.00002 0.00004 0.00002 2.06016 R31 2.06083 0.00002 0.00001 0.00006 0.00007 2.06090 A1 1.93067 0.00000 -0.00008 -0.00001 -0.00008 1.93059 A2 1.94265 0.00002 0.00013 -0.00005 0.00008 1.94274 A3 1.93895 -0.00002 -0.00010 0.00000 -0.00009 1.93885 A4 1.88112 -0.00001 0.00004 -0.00005 -0.00001 1.88110 A5 1.87618 0.00000 -0.00002 0.00004 0.00002 1.87620 A6 1.89188 0.00000 0.00003 0.00006 0.00009 1.89197 A7 2.10623 -0.00003 -0.00001 -0.00010 -0.00011 2.10612 A8 2.11158 0.00003 0.00003 0.00013 0.00016 2.11173 A9 2.06517 0.00000 -0.00002 -0.00002 -0.00004 2.06513 A10 2.11025 0.00000 0.00003 0.00002 0.00005 2.11030 A11 2.08152 0.00000 0.00000 -0.00002 -0.00001 2.08150 A12 2.09138 0.00000 -0.00003 -0.00001 -0.00003 2.09135 A13 2.09776 0.00001 -0.00001 0.00000 -0.00001 2.09775 A14 2.09326 -0.00002 -0.00002 -0.00006 -0.00008 2.09319 A15 2.09213 0.00001 0.00003 0.00006 0.00008 2.09221 A16 2.08738 -0.00001 0.00001 -0.00007 -0.00006 2.08732 A17 2.11406 -0.00001 0.00008 -0.00003 0.00005 2.11411 A18 2.08167 0.00002 -0.00009 0.00010 0.00002 2.08169 A19 2.09120 0.00001 -0.00001 0.00009 0.00008 2.09128 A20 2.06594 -0.00002 -0.00008 0.00014 0.00007 2.06601 A21 2.12271 0.00001 0.00008 -0.00022 -0.00015 2.12257 A22 2.11402 0.00000 0.00000 -0.00002 -0.00001 2.11401 A23 2.08561 0.00002 0.00002 0.00014 0.00016 2.08577 A24 2.08342 -0.00002 -0.00002 -0.00012 -0.00014 2.08328 A25 2.06534 -0.00002 0.00002 -0.00016 -0.00014 2.06520 A26 2.08846 0.00003 -0.00003 0.00020 0.00017 2.08863 A27 2.12910 -0.00001 0.00000 -0.00006 -0.00006 2.12904 A28 2.02825 -0.00001 -0.00034 -0.00009 -0.00044 2.02781 A29 2.15797 0.00001 -0.00078 0.00032 -0.00046 2.15751 A30 2.04299 -0.00001 -0.00025 0.00010 -0.00016 2.04283 A31 1.94801 0.00002 0.00001 0.00006 0.00007 1.94808 A32 1.90169 0.00000 0.00031 -0.00002 0.00030 1.90199 A33 1.87596 -0.00001 -0.00012 0.00007 -0.00005 1.87592 A34 1.91893 -0.00001 0.00001 0.00014 0.00015 1.91908 A35 1.92977 -0.00001 -0.00018 -0.00021 -0.00040 1.92938 A36 1.88791 0.00000 -0.00003 -0.00004 -0.00007 1.88784 A37 1.93147 0.00000 -0.00016 -0.00007 -0.00023 1.93124 A38 1.91487 -0.00001 0.00019 0.00004 0.00023 1.91509 A39 1.92925 -0.00002 -0.00004 -0.00014 -0.00018 1.92908 A40 1.90046 0.00001 0.00007 0.00009 0.00015 1.90061 A41 1.89312 0.00001 0.00002 -0.00001 0.00001 1.89313 A42 1.89395 0.00001 -0.00008 0.00010 0.00002 1.89398 A43 1.95917 -0.00002 -0.00007 -0.00009 -0.00016 1.95901 A44 1.91173 0.00000 -0.00009 -0.00013 -0.00021 1.91152 A45 1.87672 -0.00001 0.00020 0.00002 0.00021 1.87694 A46 1.91534 0.00001 -0.00011 0.00001 -0.00010 1.91524 A47 1.93045 0.00002 0.00000 0.00018 0.00017 1.93062 A48 1.86785 0.00000 0.00008 0.00002 0.00011 1.86796 A49 1.93295 0.00000 0.00003 0.00005 0.00009 1.93303 A50 1.93895 0.00000 0.00011 0.00008 0.00019 1.93913 A51 1.91862 0.00002 -0.00007 -0.00006 -0.00013 1.91848 A52 1.88979 0.00001 0.00001 0.00002 0.00003 1.88981 A53 1.89343 -0.00001 0.00000 -0.00006 -0.00006 1.89337 A54 1.88886 -0.00001 -0.00008 -0.00004 -0.00012 1.88874 D1 1.38395 0.00000 0.00138 -0.00047 0.00091 1.38486 D2 -1.73568 -0.00001 0.00143 -0.00051 0.00092 -1.73476 D3 -2.80837 0.00000 0.00146 -0.00057 0.00089 -2.80748 D4 0.35518 0.00000 0.00151 -0.00061 0.00090 0.35609 D5 -0.69830 0.00000 0.00152 -0.00052 0.00099 -0.69731 D6 2.46525 0.00000 0.00157 -0.00056 0.00101 2.46626 D7 -3.09686 -0.00001 0.00009 -0.00003 0.00007 -3.09679 D8 0.03569 -0.00001 0.00009 0.00002 0.00010 0.03580 D9 0.02335 0.00000 0.00004 0.00001 0.00006 0.02341 D10 -3.12728 0.00000 0.00004 0.00005 0.00009 -3.12720 D11 3.10269 0.00001 -0.00005 0.00012 0.00007 3.10276 D12 -0.02145 0.00000 -0.00015 -0.00013 -0.00028 -0.02173 D13 -0.01745 0.00001 0.00000 0.00009 0.00009 -0.01736 D14 -3.14159 -0.00001 -0.00010 -0.00016 -0.00026 3.14133 D15 -0.00158 -0.00001 -0.00003 -0.00007 -0.00010 -0.00168 D16 3.13062 0.00000 -0.00013 0.00002 -0.00011 3.13051 D17 -3.13408 -0.00001 -0.00002 -0.00011 -0.00013 -3.13421 D18 -0.00188 0.00000 -0.00012 -0.00002 -0.00014 -0.00202 D19 -0.02649 0.00001 -0.00003 0.00002 -0.00001 -0.02650 D20 3.10251 0.00000 -0.00002 -0.00003 -0.00004 3.10247 D21 3.12449 0.00000 0.00007 -0.00006 0.00000 3.12449 D22 -0.02969 0.00000 0.00008 -0.00012 -0.00003 -0.02973 D23 0.03224 0.00000 0.00008 0.00007 0.00015 0.03239 D24 3.08777 0.00000 -0.00002 0.00012 0.00009 3.08787 D25 -3.09700 0.00001 0.00006 0.00013 0.00019 -3.09681 D26 -0.04146 0.00001 -0.00004 0.00017 0.00013 -0.04134 D27 -0.01020 -0.00001 -0.00007 -0.00013 -0.00020 -0.01040 D28 3.11396 0.00001 0.00004 0.00012 0.00016 3.11412 D29 -3.06286 -0.00001 0.00005 -0.00019 -0.00014 -3.06300 D30 0.06130 0.00001 0.00016 0.00006 0.00021 0.06151 D31 2.25803 0.00003 0.00405 -0.00079 0.00326 2.26129 D32 -0.90886 0.00001 0.00390 -0.00190 0.00201 -0.90685 D33 -0.97126 0.00003 0.00394 -0.00073 0.00321 -0.96805 D34 2.14505 0.00001 0.00379 -0.00183 0.00196 2.14701 D35 3.11197 0.00000 -0.00085 -0.00057 -0.00142 3.11055 D36 -0.38770 0.00000 -0.00536 0.00051 -0.00485 -0.39254 D37 -0.00371 0.00003 -0.00070 0.00056 -0.00015 -0.00386 D38 2.77981 0.00003 -0.00521 0.00164 -0.00357 2.77624 D39 -1.40441 0.00001 0.00277 0.00159 0.00436 -1.40005 D40 0.71804 0.00002 0.00301 0.00179 0.00479 0.72283 D41 2.75997 0.00002 0.00307 0.00177 0.00484 2.76481 D42 2.07097 0.00001 0.00708 0.00053 0.00761 2.07858 D43 -2.08977 0.00002 0.00731 0.00073 0.00804 -2.08173 D44 -0.04784 0.00002 0.00738 0.00071 0.00809 -0.03975 D45 -1.45195 -0.00001 0.00131 -0.00174 -0.00043 -1.45238 D46 0.68028 -0.00001 0.00106 -0.00188 -0.00082 0.67946 D47 2.70418 -0.00001 0.00123 -0.00191 -0.00069 2.70349 D48 1.32879 -0.00001 -0.00325 -0.00068 -0.00393 1.32486 D49 -2.82217 -0.00001 -0.00350 -0.00083 -0.00432 -2.82649 D50 -0.79826 -0.00002 -0.00333 -0.00086 -0.00419 -0.80245 D51 -1.04147 0.00000 -0.00028 -0.00026 -0.00054 -1.04201 D52 1.05602 0.00001 -0.00018 -0.00017 -0.00035 1.05567 D53 -3.13914 0.00001 -0.00018 -0.00010 -0.00029 -3.13943 D54 3.12929 0.00000 -0.00070 -0.00036 -0.00106 3.12822 D55 -1.05641 0.00000 -0.00060 -0.00028 -0.00087 -1.05729 D56 1.03161 0.00000 -0.00060 -0.00021 -0.00081 1.03080 D57 1.04583 0.00000 -0.00055 -0.00027 -0.00082 1.04501 D58 -3.13987 0.00001 -0.00045 -0.00018 -0.00063 -3.14049 D59 -1.05185 0.00000 -0.00045 -0.00012 -0.00056 -1.05241 D60 -3.08521 0.00000 -0.00105 -0.00105 -0.00210 -3.08731 D61 -0.98436 0.00000 -0.00094 -0.00094 -0.00188 -0.98624 D62 1.10587 0.00000 -0.00102 -0.00098 -0.00200 1.10387 D63 1.06780 0.00000 -0.00081 -0.00083 -0.00164 1.06616 D64 -3.11453 0.00000 -0.00071 -0.00072 -0.00142 -3.11596 D65 -1.02431 0.00000 -0.00078 -0.00076 -0.00154 -1.02585 D66 -0.98908 -0.00001 -0.00084 -0.00097 -0.00181 -0.99090 D67 1.11177 -0.00001 -0.00074 -0.00086 -0.00160 1.11017 D68 -3.08119 -0.00001 -0.00082 -0.00090 -0.00171 -3.08290 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.016754 0.001800 NO RMS Displacement 0.004285 0.001200 NO Predicted change in Energy=-2.630925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015359 -0.015330 0.017886 2 6 0 -0.032709 0.008105 1.521358 3 6 0 1.156851 0.048867 2.245231 4 6 0 1.148576 0.017366 3.630981 5 6 0 -0.053282 -0.053684 4.319993 6 6 0 -1.248498 -0.061091 3.614408 7 6 0 -1.230987 -0.036420 2.224030 8 1 0 -2.168447 -0.068360 1.679765 9 6 0 -2.530572 -0.209522 4.383326 10 7 0 -3.534942 0.683078 4.145996 11 6 0 -4.777104 0.470932 4.890971 12 6 0 -5.633411 -0.613240 4.255329 13 1 0 -5.896162 -0.344979 3.231726 14 1 0 -5.086250 -1.553886 4.243778 15 1 0 -6.553453 -0.754937 4.822105 16 1 0 -4.532512 0.197730 5.917510 17 1 0 -5.313236 1.419431 4.910395 18 6 0 -3.318879 2.010673 3.580677 19 6 0 -2.909732 3.028237 4.638236 20 1 0 -2.808158 4.020975 4.200134 21 1 0 -3.648399 3.081506 5.438268 22 1 0 -1.952353 2.744151 5.076518 23 1 0 -2.557011 1.956937 2.809704 24 1 0 -4.246220 2.315288 3.092814 25 8 0 -2.657320 -1.128988 5.173203 26 1 0 -0.076095 -0.115245 5.399617 27 1 0 2.082095 0.039451 4.176901 28 1 0 2.099105 0.097442 1.713054 29 1 0 0.202542 -1.020088 -0.348260 30 1 0 -0.976797 0.287228 -0.393660 31 1 0 0.752103 0.650391 -0.375730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503754 0.000000 3 C 2.517789 1.393093 0.000000 4 C 3.796086 2.417857 1.386133 0.000000 5 C 4.302446 2.799393 2.404075 1.387173 0.000000 6 C 3.802327 2.421526 2.769917 2.398415 1.387965 7 C 2.518982 1.389821 2.389455 2.764910 2.404236 8 H 2.720375 2.142969 3.375071 3.849316 3.383038 9 C 5.041931 3.804937 4.270282 3.762131 2.482994 10 N 5.469600 4.428312 5.101770 4.758545 3.563011 11 C 6.830638 5.837618 6.510752 6.075111 4.787037 12 C 7.062289 6.263269 7.112422 6.839797 5.608487 13 H 6.709790 6.118015 7.132551 7.065340 5.950497 14 H 6.777850 5.948921 6.748282 6.458901 5.252350 15 H 8.147037 7.348284 8.169160 7.831761 6.557141 16 H 7.433413 6.293675 6.773230 6.126622 4.762223 17 H 7.352733 6.431281 7.130468 6.734812 5.494156 18 C 5.264164 4.364630 5.065991 4.892234 3.933482 19 C 6.244064 5.207052 5.580342 5.152646 4.214121 20 H 6.448464 5.566156 5.943113 5.657611 4.920016 21 H 7.222875 6.153145 6.517885 5.972119 4.899471 22 H 6.079181 4.879564 4.994787 4.375007 3.465065 23 H 4.259587 3.439460 4.213329 4.262371 3.548554 24 H 5.726007 5.054330 5.920156 5.888454 4.969781 25 O 5.898939 4.638700 4.950583 4.263499 2.943682 26 H 5.383001 3.880463 3.390758 2.155336 1.081618 27 H 4.658296 3.394892 2.141848 1.081653 2.142191 28 H 2.712429 2.142279 1.083242 2.142046 3.384042 29 H 1.091367 2.146624 2.963034 4.219675 4.774095 30 H 1.088703 2.153254 3.401914 4.559361 4.815353 31 H 1.089549 2.151140 2.719392 4.075739 4.816035 6 7 8 9 10 6 C 0.000000 7 C 1.390707 0.000000 8 H 2.142242 1.084470 0.000000 9 C 1.502325 2.526152 2.731356 0.000000 10 N 2.462559 3.085423 2.917921 1.364485 0.000000 11 C 3.789950 4.465973 4.172262 2.401588 1.463885 12 C 4.465771 4.882646 4.351598 3.131610 2.469002 13 H 4.672025 4.782731 4.047340 3.559737 2.732792 14 H 4.165679 4.609244 4.158669 2.891068 2.723991 15 H 5.484752 5.966146 5.438195 4.083329 3.411220 16 H 4.019455 4.959504 4.859845 2.554866 2.090208 17 H 4.515930 5.099099 4.747651 3.267187 2.070954 18 C 2.929133 3.223410 3.042916 2.488963 1.459032 19 C 3.654021 4.247199 4.346374 3.269836 2.476481 20 H 4.408954 4.780681 4.846045 4.243550 3.416534 21 H 4.354527 5.088877 5.122330 3.632259 2.726774 22 H 3.240765 4.048287 4.415296 3.088533 2.760159 23 H 2.536177 2.464716 2.351504 2.677785 2.089196 24 H 3.860774 3.921345 3.463470 3.314142 2.068627 25 O 2.356911 3.453368 3.683482 1.218766 2.260301 26 H 2.136453 3.379991 4.268189 2.658231 3.764639 27 H 3.379254 3.846554 4.930965 4.623991 5.653876 28 H 3.853145 3.371725 4.270902 5.353362 6.164792 29 H 4.327578 3.104720 3.261941 5.524024 6.088341 30 H 4.032338 2.649841 2.417759 5.047828 5.225827 31 H 4.519935 3.341124 3.642977 5.845000 6.231038 11 12 13 14 15 11 C 0.000000 12 C 1.520768 0.000000 13 H 2.161272 1.090305 0.000000 14 H 2.148096 1.088271 1.772474 0.000000 15 H 2.159379 1.089858 1.769012 1.767899 0.000000 16 H 1.090067 2.152324 3.060638 2.485188 2.488311 17 H 1.089709 2.159485 2.504171 3.055571 2.504758 18 C 2.492807 3.563304 3.509024 4.033532 4.433081 19 C 3.176596 4.563487 4.719706 5.088092 5.255752 20 H 4.117864 5.427804 5.434624 6.022515 6.101100 21 H 2.896309 4.357840 4.654253 4.998108 4.851525 22 H 3.630588 5.049417 5.338502 5.384040 5.786058 23 H 3.386546 4.261441 4.077603 4.558453 5.232167 24 H 2.629991 3.442676 3.133469 4.123212 4.211894 25 O 2.670745 3.156835 3.856695 2.635159 3.929763 26 H 4.764641 5.695714 6.214958 5.339223 6.534439 27 H 6.909752 7.743461 8.043240 7.343593 8.695978 28 H 7.584253 8.170682 8.150239 7.794920 9.233608 29 H 7.380349 7.444253 7.103961 7.024462 8.511548 30 H 6.511789 6.641385 6.143554 6.463987 7.706452 31 H 7.638225 7.988634 7.629150 7.764345 9.075439 16 17 18 19 20 16 H 0.000000 17 H 1.765322 0.000000 18 C 3.196944 2.468840 0.000000 19 C 3.504530 2.905023 1.523571 0.000000 20 H 4.532105 3.680750 2.164689 1.089853 0.000000 21 H 3.054094 2.410981 2.169311 1.090192 1.766801 22 H 3.721390 3.616354 2.154744 1.090582 1.769388 23 H 4.081160 3.506935 1.085233 2.148401 2.501324 24 H 3.541881 2.290127 1.091220 2.163984 2.490692 25 O 2.414647 3.690176 3.582076 4.199098 5.243257 26 H 4.497312 5.479253 4.282957 4.300079 5.100122 27 H 6.841622 7.558656 5.780287 5.836438 6.306159 28 H 7.852761 8.180064 6.041773 6.498822 6.757286 29 H 7.947559 8.001782 6.084609 7.137250 7.427282 30 H 7.244444 6.944032 4.924527 6.047259 6.196587 31 H 8.230245 8.082257 5.837502 6.648537 6.706328 21 22 23 24 25 21 H 0.000000 22 H 1.766704 0.000000 23 H 3.060251 2.474624 0.000000 24 H 2.538825 3.062814 1.749855 0.000000 25 O 4.333678 3.937961 3.888332 4.326160 0.000000 26 H 4.793962 3.435241 4.142045 5.349652 2.782384 27 H 6.609365 4.939785 5.202623 6.811920 4.981960 28 H 7.470988 5.893409 5.132230 6.861904 6.008356 29 H 8.070733 6.945595 5.143010 6.538900 6.219102 30 H 6.996916 6.075444 3.942910 5.192076 5.984963 31 H 7.686178 6.436220 4.775384 6.307608 6.751372 26 27 28 29 30 26 H 0.000000 27 H 2.485306 0.000000 28 H 4.285729 2.464588 0.000000 29 H 5.825330 5.013226 3.015766 0.000000 30 H 5.876674 5.505292 3.733020 1.761243 0.000000 31 H 5.884449 4.782110 2.546210 1.758770 1.766722 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.402410 -2.072993 -0.098296 2 6 0 -2.654715 -0.768331 -0.107459 3 6 0 -3.332486 0.440202 0.036697 4 6 0 -2.655184 1.648078 -0.023806 5 6 0 -1.283316 1.669145 -0.228215 6 6 0 -0.588515 0.472827 -0.340127 7 6 0 -1.276750 -0.734402 -0.285404 8 1 0 -0.729871 -1.663925 -0.399363 9 6 0 0.884354 0.527162 -0.631135 10 7 0 1.728054 -0.194895 0.161722 11 6 0 3.148446 -0.140168 -0.188209 12 6 0 3.478469 -1.077975 -1.339007 13 1 0 3.235473 -2.108147 -1.077354 14 1 0 2.906386 -0.793788 -2.220081 15 1 0 4.539300 -1.024813 -1.583144 16 1 0 3.408165 0.883910 -0.456645 17 1 0 3.715534 -0.412362 0.701615 18 6 0 1.394398 -0.624660 1.515513 19 6 0 1.651322 0.466891 2.546907 20 1 0 1.446470 0.102981 3.553577 21 1 0 2.686798 0.805930 2.510010 22 1 0 1.005031 1.323133 2.350626 23 1 0 0.352839 -0.927034 1.553662 24 1 0 1.992500 -1.510281 1.736221 25 8 0 1.289060 1.184011 -1.574613 26 1 0 -0.745008 2.603379 -0.313810 27 1 0 -3.198790 2.577436 0.079923 28 1 0 -4.404829 0.430901 0.189699 29 1 0 -3.866934 -2.256479 -1.068674 30 1 0 -2.737814 -2.908407 0.115410 31 1 0 -4.195796 -2.064909 0.648423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1295134 0.4050439 0.3986598 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.7109313014 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001660 -0.000251 0.000123 Ang= -0.19 deg. 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(RM062X) = -597.458841953 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.000000828 -0.000004303 0.000024015 2 6 -0.000011734 -0.000005696 0.000018363 3 6 -0.000004397 0.000002497 0.000004609 4 6 -0.000024183 0.000000997 -0.000007189 5 6 -0.000029490 -0.000001198 -0.000017893 6 6 0.000012734 0.000003881 0.000028071 7 6 0.000029693 0.000008619 -0.000016399 8 1 -0.000003216 0.000003679 0.000006599 9 6 0.000021271 -0.000006866 -0.000080434 10 7 -0.000044696 0.000020443 0.000003433 11 6 0.000006107 -0.000026115 0.000001632 12 6 0.000021779 0.000002741 -0.000000223 13 1 -0.000002476 -0.000005327 0.000008770 14 1 -0.000004793 -0.000002425 0.000004027 15 1 0.000005333 0.000010339 0.000014889 16 1 -0.000001288 -0.000000369 0.000000301 17 1 0.000005861 0.000009834 -0.000001948 18 6 0.000032225 0.000036205 0.000029883 19 6 -0.000007901 -0.000030398 -0.000021121 20 1 0.000001524 -0.000004383 -0.000007228 21 1 -0.000003038 -0.000000001 -0.000003132 22 1 -0.000002805 0.000015540 0.000004069 23 1 -0.000002206 -0.000013767 -0.000003949 24 1 -0.000004725 -0.000021073 0.000005338 25 8 0.000017938 0.000004456 0.000037370 26 1 0.000012024 0.000004987 -0.000007250 27 1 0.000000274 0.000002553 -0.000007107 28 1 -0.000006630 -0.000001588 -0.000005185 29 1 0.000000432 0.000000930 -0.000005390 30 1 -0.000006591 -0.000005506 -0.000006301 31 1 -0.000006197 0.000001314 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080434 RMS 0.000016231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039576 RMS 0.000011065 Search for a local minimum. Step number 18 out of a maximum of 163 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.51D-06 DEPred=-2.63D-07 R= 5.74D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 8.4090D-02 6.0964D-02 Trust test= 5.74D+00 RLast= 2.03D-02 DXMaxT set to 6.10D-02 ITU= 1 -1 1 1 1 0 -1 1 -1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00004 0.00078 0.00250 0.00425 0.00475 Eigenvalues --- 0.00581 0.00701 0.01499 0.01672 0.01882 Eigenvalues --- 0.02018 0.02112 0.02115 0.02139 0.02169 Eigenvalues --- 0.02305 0.02572 0.03983 0.04234 0.04934 Eigenvalues --- 0.05133 0.05427 0.05515 0.05575 0.05639 Eigenvalues --- 0.05777 0.07066 0.07244 0.09356 0.09802 Eigenvalues --- 0.12271 0.13039 0.14372 0.15144 0.15641 Eigenvalues --- 0.15883 0.15990 0.15998 0.16003 0.16008 Eigenvalues --- 0.16046 0.16091 0.16234 0.16445 0.17014 Eigenvalues --- 0.20804 0.21705 0.22105 0.22923 0.23471 Eigenvalues --- 0.23746 0.24371 0.24691 0.25354 0.27688 Eigenvalues --- 0.28957 0.29692 0.30596 0.31148 0.33805 Eigenvalues --- 0.33920 0.33954 0.34091 0.34100 0.34133 Eigenvalues --- 0.34165 0.34242 0.34251 0.34314 0.34472 Eigenvalues --- 0.34553 0.35008 0.35061 0.35130 0.35234 Eigenvalues --- 0.35325 0.35909 0.36753 0.41051 0.41774 Eigenvalues --- 0.42655 0.45709 0.46131 0.47001 0.48887 Eigenvalues --- 0.55039 0.90293 Eigenvalue 1 is 3.87D-05 Eigenvector: D42 D44 D43 D35 D31 1 -0.38751 -0.38566 -0.37331 -0.34346 0.26440 D33 D45 D46 D47 D38 1 0.23756 -0.22939 -0.22582 -0.21073 0.16202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.20274763D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.52329 0.37320 0.32977 -0.17731 -0.04895 Iteration 1 RMS(Cart)= 0.00099965 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84168 -0.00002 -0.00002 -0.00012 -0.00014 2.84154 R2 2.06239 0.00000 -0.00002 0.00002 0.00000 2.06238 R3 2.05735 0.00000 -0.00001 0.00004 0.00003 2.05738 R4 2.05895 0.00000 -0.00002 0.00006 0.00004 2.05899 R5 2.63256 -0.00002 -0.00008 0.00000 -0.00008 2.63248 R6 2.62638 -0.00003 0.00002 -0.00014 -0.00012 2.62626 R7 2.61941 -0.00002 0.00000 -0.00005 -0.00005 2.61936 R8 2.04703 0.00000 -0.00002 0.00000 -0.00001 2.04702 R9 2.62138 -0.00002 -0.00008 0.00000 -0.00008 2.62130 R10 2.04403 0.00000 -0.00002 0.00000 -0.00002 2.04401 R11 2.62287 -0.00004 -0.00001 -0.00011 -0.00013 2.62275 R12 2.04396 -0.00001 -0.00002 0.00001 -0.00001 2.04395 R13 2.62805 -0.00001 0.00000 -0.00005 -0.00005 2.62801 R14 2.83898 -0.00004 -0.00007 -0.00021 -0.00028 2.83870 R15 2.04935 0.00000 -0.00002 -0.00001 -0.00003 2.04932 R16 2.57850 0.00000 -0.00001 0.00021 0.00021 2.57871 R17 2.30313 0.00002 0.00001 -0.00001 0.00000 2.30313 R18 2.76634 -0.00002 -0.00002 -0.00009 -0.00011 2.76623 R19 2.75717 -0.00002 -0.00003 -0.00002 -0.00005 2.75712 R20 2.87383 -0.00002 -0.00002 -0.00017 -0.00019 2.87364 R21 2.05993 0.00000 -0.00008 0.00005 -0.00004 2.05989 R22 2.05925 0.00001 -0.00002 0.00007 0.00005 2.05930 R23 2.06038 0.00000 -0.00003 0.00002 -0.00001 2.06037 R24 2.05653 0.00000 0.00002 0.00001 0.00002 2.05656 R25 2.05953 0.00000 -0.00001 0.00003 0.00002 2.05956 R26 2.87913 -0.00003 -0.00002 -0.00015 -0.00017 2.87896 R27 2.05079 0.00000 -0.00004 0.00003 -0.00001 2.05079 R28 2.06211 -0.00001 -0.00001 0.00003 0.00002 2.06213 R29 2.05952 0.00000 -0.00001 0.00001 0.00000 2.05953 R30 2.06016 0.00000 -0.00003 0.00002 -0.00001 2.06016 R31 2.06090 0.00000 -0.00005 0.00006 0.00001 2.06091 A1 1.93059 0.00001 0.00004 0.00013 0.00017 1.93076 A2 1.94274 0.00001 0.00005 -0.00012 -0.00006 1.94267 A3 1.93885 -0.00001 -0.00003 0.00006 0.00003 1.93888 A4 1.88110 0.00000 0.00001 -0.00001 -0.00001 1.88110 A5 1.87620 0.00000 -0.00003 -0.00001 -0.00005 1.87615 A6 1.89197 0.00000 -0.00005 -0.00004 -0.00008 1.89189 A7 2.10612 -0.00001 0.00005 0.00003 0.00007 2.10620 A8 2.11173 0.00000 -0.00006 -0.00009 -0.00014 2.11159 A9 2.06513 0.00000 0.00001 0.00006 0.00007 2.06520 A10 2.11030 0.00000 -0.00001 -0.00005 -0.00007 2.11023 A11 2.08150 0.00000 0.00000 0.00002 0.00002 2.08152 A12 2.09135 0.00001 0.00001 0.00004 0.00005 2.09140 A13 2.09775 0.00000 0.00001 0.00000 0.00001 2.09776 A14 2.09319 0.00000 0.00001 0.00003 0.00004 2.09323 A15 2.09221 0.00000 -0.00002 -0.00003 -0.00004 2.09217 A16 2.08732 0.00000 0.00004 0.00000 0.00004 2.08735 A17 2.11411 -0.00001 0.00000 -0.00007 -0.00007 2.11404 A18 2.08169 0.00001 -0.00004 0.00007 0.00003 2.08172 A19 2.09128 0.00000 -0.00005 0.00003 -0.00002 2.09126 A20 2.06601 -0.00002 -0.00013 0.00000 -0.00014 2.06587 A21 2.12257 0.00001 0.00019 -0.00002 0.00017 2.12274 A22 2.11401 0.00000 0.00001 -0.00003 -0.00002 2.11399 A23 2.08577 0.00001 -0.00006 0.00006 0.00000 2.08577 A24 2.08328 0.00000 0.00005 -0.00003 0.00002 2.08330 A25 2.06520 0.00000 0.00017 -0.00010 0.00007 2.06527 A26 2.08863 -0.00001 -0.00015 0.00007 -0.00008 2.08855 A27 2.12904 0.00001 0.00000 0.00003 0.00002 2.12906 A28 2.02781 0.00002 0.00013 -0.00026 -0.00013 2.02768 A29 2.15751 -0.00002 0.00003 -0.00047 -0.00044 2.15706 A30 2.04283 0.00001 -0.00006 0.00007 0.00001 2.04284 A31 1.94808 0.00003 0.00006 -0.00006 -0.00001 1.94808 A32 1.90199 0.00000 -0.00005 -0.00003 -0.00008 1.90191 A33 1.87592 -0.00002 -0.00005 0.00003 -0.00002 1.87590 A34 1.91908 -0.00001 -0.00009 0.00002 -0.00007 1.91901 A35 1.92938 0.00000 0.00012 -0.00008 0.00004 1.92942 A36 1.88784 0.00000 0.00001 0.00013 0.00014 1.88798 A37 1.93124 0.00001 0.00006 0.00007 0.00013 1.93137 A38 1.91509 0.00001 -0.00001 0.00024 0.00023 1.91532 A39 1.92908 -0.00003 0.00009 -0.00045 -0.00036 1.92871 A40 1.90061 0.00000 -0.00006 0.00010 0.00005 1.90066 A41 1.89313 0.00001 -0.00001 0.00000 -0.00001 1.89312 A42 1.89398 0.00000 -0.00008 0.00005 -0.00003 1.89395 A43 1.95901 0.00002 0.00012 0.00015 0.00026 1.95927 A44 1.91152 -0.00001 0.00010 -0.00034 -0.00025 1.91127 A45 1.87694 -0.00002 -0.00008 -0.00004 -0.00012 1.87682 A46 1.91524 0.00001 -0.00002 0.00017 0.00015 1.91538 A47 1.93062 0.00000 -0.00011 0.00002 -0.00009 1.93052 A48 1.86796 0.00000 -0.00001 0.00004 0.00003 1.86799 A49 1.93303 -0.00001 -0.00005 -0.00029 -0.00034 1.93269 A50 1.93913 -0.00001 -0.00003 0.00006 0.00003 1.93916 A51 1.91848 0.00002 0.00007 0.00030 0.00037 1.91885 A52 1.88981 0.00001 -0.00002 -0.00006 -0.00008 1.88973 A53 1.89337 -0.00001 0.00001 -0.00003 -0.00002 1.89335 A54 1.88874 -0.00001 0.00002 0.00002 0.00004 1.88878 D1 1.38486 0.00000 0.00002 0.00012 0.00014 1.38500 D2 -1.73476 -0.00001 0.00000 -0.00003 -0.00003 -1.73480 D3 -2.80748 0.00000 0.00010 0.00011 0.00021 -2.80728 D4 0.35609 0.00000 0.00007 -0.00004 0.00003 0.35612 D5 -0.69731 0.00000 0.00006 0.00002 0.00007 -0.69723 D6 2.46626 -0.00001 0.00003 -0.00013 -0.00010 2.46616 D7 -3.09679 0.00000 -0.00005 -0.00015 -0.00020 -3.09698 D8 0.03580 0.00000 -0.00008 -0.00008 -0.00016 0.03563 D9 0.02341 0.00000 -0.00002 -0.00001 -0.00003 0.02338 D10 -3.12720 0.00000 -0.00006 0.00006 0.00001 -3.12719 D11 3.10276 0.00000 0.00001 0.00010 0.00011 3.10287 D12 -0.02173 0.00000 0.00011 0.00021 0.00033 -0.02141 D13 -0.01736 0.00000 -0.00002 -0.00004 -0.00006 -0.01742 D14 3.14133 0.00000 0.00009 0.00007 0.00015 3.14149 D15 -0.00168 0.00000 0.00002 0.00001 0.00004 -0.00164 D16 3.13051 0.00000 -0.00004 0.00024 0.00020 3.13072 D17 -3.13421 0.00000 0.00006 -0.00006 0.00000 -3.13421 D18 -0.00202 0.00000 0.00000 0.00017 0.00017 -0.00185 D19 -0.02650 0.00000 0.00001 0.00003 0.00004 -0.02646 D20 3.10247 0.00000 0.00004 0.00011 0.00015 3.10262 D21 3.12449 0.00000 0.00007 -0.00020 -0.00012 3.12437 D22 -0.02973 0.00000 0.00010 -0.00011 -0.00001 -0.02974 D23 0.03239 0.00000 -0.00005 -0.00008 -0.00013 0.03227 D24 3.08787 0.00000 -0.00005 0.00004 -0.00001 3.08786 D25 -3.09681 0.00000 -0.00008 -0.00016 -0.00024 -3.09704 D26 -0.04134 0.00000 -0.00008 -0.00004 -0.00012 -0.04145 D27 -0.01040 0.00000 0.00005 0.00008 0.00014 -0.01026 D28 3.11412 0.00000 -0.00005 -0.00002 -0.00007 3.11405 D29 -3.06300 0.00000 0.00007 -0.00004 0.00003 -3.06297 D30 0.06151 0.00000 -0.00003 -0.00015 -0.00018 0.06133 D31 2.26129 0.00000 0.00008 0.00060 0.00068 2.26197 D32 -0.90685 0.00003 0.00077 0.00027 0.00104 -0.90580 D33 -0.96805 0.00000 0.00006 0.00073 0.00079 -0.96726 D34 2.14701 0.00003 0.00076 0.00040 0.00115 2.14816 D35 3.11055 0.00002 0.00054 0.00050 0.00104 3.11159 D36 -0.39254 0.00002 0.00082 -0.00155 -0.00074 -0.39328 D37 -0.00386 0.00000 -0.00017 0.00084 0.00067 -0.00318 D38 2.77624 -0.00001 0.00011 -0.00121 -0.00111 2.77513 D39 -1.40005 -0.00001 -0.00155 -0.00052 -0.00206 -1.40211 D40 0.72283 0.00000 -0.00166 -0.00055 -0.00221 0.72062 D41 2.76481 -0.00001 -0.00170 -0.00040 -0.00210 2.76271 D42 2.07858 0.00000 -0.00182 0.00151 -0.00031 2.07827 D43 -2.08173 0.00001 -0.00193 0.00148 -0.00045 -2.08218 D44 -0.03975 0.00000 -0.00197 0.00163 -0.00034 -0.04009 D45 -1.45238 -0.00001 0.00010 0.00053 0.00063 -1.45175 D46 0.67946 0.00000 0.00023 0.00060 0.00082 0.68028 D47 2.70349 -0.00001 0.00022 0.00044 0.00066 2.70416 D48 1.32486 -0.00001 0.00041 -0.00161 -0.00119 1.32367 D49 -2.82649 0.00000 0.00054 -0.00154 -0.00100 -2.82749 D50 -0.80245 -0.00001 0.00053 -0.00169 -0.00116 -0.80361 D51 -1.04201 0.00000 0.00027 -0.00089 -0.00062 -1.04263 D52 1.05567 0.00001 0.00023 -0.00057 -0.00034 1.05533 D53 -3.13943 0.00001 0.00018 -0.00064 -0.00046 -3.13989 D54 3.12822 -0.00001 0.00035 -0.00083 -0.00047 3.12775 D55 -1.05729 0.00000 0.00032 -0.00050 -0.00019 -1.05747 D56 1.03080 0.00000 0.00027 -0.00058 -0.00031 1.03049 D57 1.04501 -0.00001 0.00032 -0.00094 -0.00063 1.04439 D58 -3.14049 0.00000 0.00028 -0.00062 -0.00034 -3.14083 D59 -1.05241 0.00000 0.00024 -0.00069 -0.00046 -1.05287 D60 -3.08731 0.00000 0.00054 0.00006 0.00060 -3.08671 D61 -0.98624 0.00000 0.00046 -0.00018 0.00028 -0.98595 D62 1.10387 0.00000 0.00051 0.00009 0.00060 1.10447 D63 1.06616 0.00000 0.00035 0.00028 0.00063 1.06678 D64 -3.11596 0.00000 0.00027 0.00005 0.00031 -3.11565 D65 -1.02585 0.00000 0.00032 0.00031 0.00063 -1.02522 D66 -0.99090 -0.00001 0.00044 0.00011 0.00056 -0.99034 D67 1.11017 -0.00001 0.00036 -0.00012 0.00024 1.11042 D68 -3.08290 -0.00001 0.00042 0.00014 0.00056 -3.08234 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004530 0.001800 NO RMS Displacement 0.001000 0.001200 YES Predicted change in Energy=-5.682037D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014893 -0.014748 0.018087 2 6 0 -0.032317 0.008276 1.521490 3 6 0 1.157114 0.048925 2.245497 4 6 0 1.148565 0.017275 3.631216 5 6 0 -0.053389 -0.053854 4.319972 6 6 0 -1.248438 -0.061246 3.614233 7 6 0 -1.230683 -0.036324 2.223887 8 1 0 -2.168016 -0.068322 1.679437 9 6 0 -2.530392 -0.209776 4.383043 10 7 0 -3.535227 0.682334 4.145213 11 6 0 -4.776728 0.470651 4.891301 12 6 0 -5.634366 -0.612514 4.255976 13 1 0 -5.898559 -0.343344 3.232988 14 1 0 -5.087920 -1.553570 4.242942 15 1 0 -6.553619 -0.753926 4.824128 16 1 0 -4.531204 0.196592 5.917368 17 1 0 -5.312165 1.419551 4.911799 18 6 0 -3.318996 2.009942 3.580058 19 6 0 -2.909896 3.027597 4.637416 20 1 0 -2.808938 4.020239 4.198950 21 1 0 -3.648446 3.080838 5.437554 22 1 0 -1.952270 2.744194 5.075611 23 1 0 -2.557160 1.955923 2.809078 24 1 0 -4.246333 2.314583 3.092174 25 8 0 -2.656611 -1.128697 5.173637 26 1 0 -0.076340 -0.115389 5.399586 27 1 0 2.081942 0.039461 4.177359 28 1 0 2.099440 0.097561 1.713469 29 1 0 0.202944 -1.019359 -0.348497 30 1 0 -0.976310 0.288066 -0.393367 31 1 0 0.752596 0.651084 -0.375343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503680 0.000000 3 C 2.517739 1.393048 0.000000 4 C 3.795967 2.417749 1.386107 0.000000 5 C 4.302234 2.799250 2.404023 1.387133 0.000000 6 C 3.802112 2.421436 2.769883 2.398349 1.387899 7 C 2.518762 1.389759 2.389416 2.764827 2.404142 8 H 2.720091 2.142901 3.375005 3.849219 3.382940 9 C 5.041687 3.804787 4.270096 3.761851 2.482706 10 N 5.469172 4.428166 5.101783 4.758614 3.563104 11 C 6.830732 5.837709 6.510653 6.074740 4.786591 12 C 7.063675 6.264643 7.113630 6.840696 5.609233 13 H 6.712756 6.120920 7.135232 7.067573 5.952424 14 H 6.778862 5.950192 6.749683 6.460302 5.253720 15 H 8.148579 7.349540 8.170024 7.832077 6.557229 16 H 7.432580 6.292789 6.772105 6.125228 4.760801 17 H 7.353007 6.431383 7.130172 6.734041 5.493260 18 C 5.263468 4.364244 5.065787 4.892079 3.933308 19 C 6.243004 5.206318 5.579814 5.152240 4.213756 20 H 6.447280 5.565452 5.942801 5.657550 4.919952 21 H 7.221910 6.152445 6.517295 5.971565 4.898951 22 H 6.078136 4.878857 4.994226 4.374648 3.464941 23 H 4.258672 3.438901 4.213086 4.262237 3.548362 24 H 5.725458 5.054110 5.920076 5.888388 4.969683 25 O 5.899089 4.638728 4.950282 4.262825 2.942923 26 H 5.382790 3.880316 3.390676 2.155255 1.081610 27 H 4.658240 3.394805 2.141842 1.081645 2.142122 28 H 2.712441 2.142245 1.083235 2.142046 3.383999 29 H 1.091367 2.146680 2.963187 4.219826 4.774150 30 H 1.088721 2.153157 3.401807 4.559133 4.815003 31 H 1.089568 2.151109 2.719382 4.075663 4.815863 6 7 8 9 10 6 C 0.000000 7 C 1.390683 0.000000 8 H 2.142221 1.084456 0.000000 9 C 1.502177 2.526120 2.731448 0.000000 10 N 2.462571 3.085269 2.917670 1.364594 0.000000 11 C 3.789809 4.466157 4.172762 2.401528 1.463824 12 C 4.466777 4.884036 4.353192 3.132571 2.468863 13 H 4.674244 4.785563 4.050445 3.561603 2.733040 14 H 4.167005 4.610520 4.159730 2.892466 2.723908 15 H 5.485307 5.967399 5.439912 4.083749 3.410932 16 H 4.018391 4.958780 4.859516 2.553926 2.090084 17 H 4.515564 5.099308 4.748431 3.266887 2.070906 18 C 2.928856 3.222957 3.042416 2.488740 1.459006 19 C 3.653532 4.246468 4.345658 3.269452 2.476603 20 H 4.408580 4.779902 4.845107 4.243172 3.416430 21 H 4.353991 5.088215 5.121750 3.631829 2.726864 22 H 3.240602 4.047752 4.414838 3.088659 2.760917 23 H 2.535744 2.463947 2.350551 2.677374 2.088995 24 H 3.860632 3.921075 3.463158 3.314088 2.068525 25 O 2.356723 3.453632 3.684094 1.218764 2.260410 26 H 2.136406 3.379915 4.268118 2.657939 3.764799 27 H 3.379154 3.846463 4.930860 4.623640 5.653928 28 H 3.853103 3.371671 4.270814 5.353169 6.164803 29 H 4.327554 3.104643 3.261663 5.523950 6.087948 30 H 4.031988 2.649519 2.417373 5.047485 5.225151 31 H 4.519764 3.340946 3.642752 5.844769 6.230717 11 12 13 14 15 11 C 0.000000 12 C 1.520667 0.000000 13 H 2.161271 1.090301 0.000000 14 H 2.148181 1.088283 1.772510 0.000000 15 H 2.159037 1.089871 1.769013 1.767903 0.000000 16 H 1.090048 2.152172 3.060570 2.485298 2.487734 17 H 1.089735 2.159445 2.504008 3.055667 2.504575 18 C 2.492740 3.563015 3.508925 4.033252 4.432771 19 C 3.176081 4.562745 4.718873 5.087877 5.254664 20 H 4.117174 5.426666 5.433203 6.021881 6.099684 21 H 2.895598 4.356702 4.652756 4.997692 4.849921 22 H 3.630500 5.049467 5.338665 5.384832 5.785542 23 H 3.386468 4.261406 4.078146 4.558207 5.232149 24 H 2.630258 3.442233 3.132771 4.122517 4.211767 25 O 2.670679 3.158412 3.859161 2.637796 3.930557 26 H 4.763974 5.696194 6.216457 5.340611 6.534066 27 H 6.909196 7.744202 8.045295 7.344996 8.696015 28 H 7.584160 8.171921 8.152994 7.796320 9.234535 29 H 7.380566 7.445864 7.107206 7.025663 8.513381 30 H 6.511852 6.642659 6.146353 6.464697 7.708071 31 H 7.638293 7.989937 7.631959 7.765352 9.076856 16 17 18 19 20 16 H 0.000000 17 H 1.765417 0.000000 18 C 3.196984 2.468769 0.000000 19 C 3.504498 2.903790 1.523480 0.000000 20 H 4.532046 3.679386 2.164367 1.089855 0.000000 21 H 3.054236 2.409202 2.169251 1.090189 1.766746 22 H 3.721522 3.615302 2.154935 1.090587 1.769380 23 H 4.080878 3.507019 1.085229 2.148425 2.501307 24 H 3.542422 2.290876 1.091233 2.163845 2.490044 25 O 2.413219 3.689728 3.581801 4.198388 5.242591 26 H 4.495692 5.477941 4.282818 4.299802 5.100200 27 H 6.840031 7.557570 5.780112 5.836013 6.306169 28 H 7.851624 8.179783 6.041589 6.498308 6.757010 29 H 7.946809 8.002214 6.083936 7.136313 7.426188 30 H 7.243688 6.944399 4.923529 6.045871 6.194918 31 H 8.229418 8.082434 5.836913 6.647512 6.705213 21 22 23 24 25 21 H 0.000000 22 H 1.766733 0.000000 23 H 3.060266 2.474760 0.000000 24 H 2.538783 3.062892 1.749881 0.000000 25 O 4.332848 3.937638 3.887918 4.326185 0.000000 26 H 4.793459 3.435300 4.141924 5.349556 2.781303 27 H 6.608737 4.939363 5.202527 6.811818 4.981069 28 H 7.470404 5.892793 5.132035 6.861839 6.008035 29 H 8.069896 6.944799 5.142058 6.538307 6.219564 30 H 6.995679 6.074108 3.941635 5.191225 5.985161 31 H 7.685223 6.435085 4.774686 6.307154 6.751407 26 27 28 29 30 26 H 0.000000 27 H 2.485155 0.000000 28 H 4.285653 2.464637 0.000000 29 H 5.825429 5.013493 3.015943 0.000000 30 H 5.876310 5.505111 3.733000 1.761254 0.000000 31 H 5.884252 4.782086 2.546275 1.758755 1.766698 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.402396 -2.072329 -0.109633 2 6 0 -2.654820 -0.767653 -0.111811 3 6 0 -3.332547 0.440053 0.038914 4 6 0 -2.655134 1.648153 -0.014914 5 6 0 -1.283293 1.670214 -0.219130 6 6 0 -0.588595 0.474550 -0.337634 7 6 0 -1.276904 -0.732889 -0.289484 8 1 0 -0.730137 -1.661810 -0.408633 9 6 0 0.884136 0.530608 -0.628250 10 7 0 1.727923 -0.196456 0.160115 11 6 0 3.148361 -0.138369 -0.188830 12 6 0 3.480004 -1.070084 -1.343969 13 1 0 3.238706 -2.101923 -1.087376 14 1 0 2.907857 -0.782640 -2.223960 15 1 0 4.540867 -1.013889 -1.587341 16 1 0 3.406900 0.887291 -0.452240 17 1 0 3.715328 -0.414239 0.699971 18 6 0 1.394084 -0.633609 1.511466 19 6 0 1.650750 0.451964 2.549081 20 1 0 1.446163 0.081784 3.553519 21 1 0 2.686148 0.791443 2.514186 22 1 0 1.004216 1.309257 2.358237 23 1 0 0.352544 -0.936292 1.547514 24 1 0 1.992226 -1.520418 1.727299 25 8 0 1.288835 1.193635 -1.567398 26 1 0 -0.744938 2.604885 -0.299411 27 1 0 -3.198590 2.576991 0.094044 28 1 0 -4.404890 0.429965 0.191805 29 1 0 -3.866937 -2.250830 -1.080931 30 1 0 -2.737701 -2.908790 0.099716 31 1 0 -4.195790 -2.068328 0.637140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1298169 0.4050656 0.3986101 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.7323334848 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002830 0.000047 -0.000031 Ang= -0.32 deg. 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(RM062X) = -597.458843626 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000008942 0.000011527 -0.000033125 2 6 -0.000015164 0.000002383 -0.000013002 3 6 0.000013035 0.000002653 0.000009613 4 6 0.000017345 0.000012207 -0.000004626 5 6 0.000018208 0.000002906 0.000021637 6 6 0.000010095 0.000000661 -0.000012119 7 6 -0.000005579 -0.000013410 0.000000922 8 1 -0.000008737 0.000006613 0.000002338 9 6 -0.000055516 0.000009062 -0.000013560 10 7 0.000067595 -0.000019127 0.000048920 11 6 0.000012400 0.000010870 -0.000010969 12 6 -0.000038394 -0.000016864 0.000018178 13 1 0.000004264 -0.000006085 0.000003803 14 1 0.000005803 0.000004068 0.000003696 15 1 -0.000000842 -0.000010155 -0.000003731 16 1 -0.000003032 0.000010600 0.000009341 17 1 0.000003245 -0.000010964 0.000004668 18 6 -0.000008918 -0.000009508 -0.000019758 19 6 0.000002405 0.000019347 -0.000002119 20 1 0.000006433 0.000006209 0.000005506 21 1 0.000001168 0.000000930 0.000001542 22 1 -0.000007608 -0.000002982 -0.000010025 23 1 -0.000005752 0.000016907 -0.000004122 24 1 -0.000002484 -0.000006851 0.000002245 25 8 -0.000006274 -0.000001087 0.000010726 26 1 -0.000000503 -0.000001357 -0.000001714 27 1 0.000003584 -0.000000071 -0.000006624 28 1 -0.000001272 0.000000508 -0.000006154 29 1 -0.000003194 -0.000002664 0.000001521 30 1 0.000000860 -0.000010529 -0.000001147 31 1 -0.000012115 -0.000005798 -0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067595 RMS 0.000014597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042066 RMS 0.000010123 Search for a local minimum. Step number 19 out of a maximum of 163 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.67D-06 DEPred=-5.68D-08 R= 2.94D+01 TightC=F SS= 1.41D+00 RLast= 5.66D-03 DXNew= 1.0253D-01 1.6984D-02 Trust test= 2.94D+01 RLast= 5.66D-03 DXMaxT set to 6.10D-02 ITU= 1 1 -1 1 1 1 0 -1 1 -1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00011 0.00148 0.00297 0.00433 0.00459 Eigenvalues --- 0.00672 0.01038 0.01291 0.01503 0.01722 Eigenvalues --- 0.02029 0.02113 0.02118 0.02140 0.02166 Eigenvalues --- 0.02303 0.02391 0.04120 0.04357 0.04894 Eigenvalues --- 0.05154 0.05428 0.05479 0.05597 0.05711 Eigenvalues --- 0.05780 0.07069 0.07249 0.09318 0.09821 Eigenvalues --- 0.12614 0.13008 0.14324 0.15185 0.15484 Eigenvalues --- 0.15870 0.15991 0.15998 0.16005 0.16009 Eigenvalues --- 0.16030 0.16093 0.16164 0.16665 0.17056 Eigenvalues --- 0.20511 0.21826 0.22040 0.23024 0.23483 Eigenvalues --- 0.23729 0.24347 0.24618 0.25188 0.27566 Eigenvalues --- 0.29342 0.29742 0.30990 0.31228 0.33252 Eigenvalues --- 0.33903 0.33992 0.34065 0.34095 0.34116 Eigenvalues --- 0.34151 0.34208 0.34247 0.34271 0.34521 Eigenvalues --- 0.34729 0.34997 0.35019 0.35102 0.35169 Eigenvalues --- 0.35328 0.36042 0.36427 0.41557 0.41728 Eigenvalues --- 0.42361 0.45694 0.46093 0.46224 0.48046 Eigenvalues --- 0.56207 0.89960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.35778831D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.33833 0.43564 0.17237 0.20664 -0.15298 Iteration 1 RMS(Cart)= 0.00067851 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84154 0.00003 0.00008 0.00000 0.00008 2.84162 R2 2.06238 0.00000 -0.00001 0.00001 0.00000 2.06238 R3 2.05738 -0.00001 -0.00003 0.00000 -0.00002 2.05736 R4 2.05899 -0.00001 -0.00004 0.00001 -0.00003 2.05896 R5 2.63248 0.00002 0.00001 0.00003 0.00004 2.63252 R6 2.62626 0.00002 0.00009 -0.00004 0.00005 2.62631 R7 2.61936 0.00001 0.00002 -0.00001 0.00001 2.61937 R8 2.04702 0.00000 0.00000 0.00001 0.00000 2.04702 R9 2.62130 0.00002 0.00001 0.00002 0.00003 2.62133 R10 2.04401 0.00000 0.00000 0.00000 0.00000 2.04402 R11 2.62275 0.00003 0.00006 0.00000 0.00006 2.62281 R12 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R13 2.62801 0.00002 0.00005 -0.00002 0.00003 2.62804 R14 2.83870 0.00004 0.00015 0.00001 0.00016 2.83886 R15 2.04932 0.00001 0.00000 0.00001 0.00002 2.04934 R16 2.57871 -0.00003 -0.00014 -0.00003 -0.00017 2.57854 R17 2.30313 0.00001 0.00001 0.00002 0.00002 2.30315 R18 2.76623 0.00002 0.00006 -0.00005 0.00001 2.76624 R19 2.75712 0.00003 0.00001 -0.00001 0.00000 2.75712 R20 2.87364 0.00004 0.00012 -0.00001 0.00011 2.87375 R21 2.05989 0.00000 -0.00003 0.00001 -0.00002 2.05988 R22 2.05930 -0.00001 -0.00004 0.00001 -0.00003 2.05928 R23 2.06037 0.00000 -0.00002 0.00002 0.00001 2.06037 R24 2.05656 0.00000 -0.00001 0.00001 0.00000 2.05656 R25 2.05956 0.00000 -0.00002 0.00000 -0.00002 2.05954 R26 2.87896 0.00002 0.00009 -0.00002 0.00007 2.87903 R27 2.05079 0.00000 -0.00002 0.00000 -0.00002 2.05077 R28 2.06213 0.00000 -0.00002 0.00003 0.00001 2.06214 R29 2.05953 0.00000 -0.00001 0.00001 0.00000 2.05953 R30 2.06016 0.00000 -0.00002 0.00001 0.00000 2.06016 R31 2.06091 -0.00001 -0.00003 0.00001 -0.00003 2.06088 A1 1.93076 -0.00001 -0.00008 0.00001 -0.00007 1.93069 A2 1.94267 0.00000 0.00009 -0.00006 0.00004 1.94271 A3 1.93888 0.00000 -0.00006 0.00006 0.00000 1.93887 A4 1.88110 0.00000 0.00001 -0.00002 -0.00002 1.88108 A5 1.87615 0.00000 0.00001 0.00002 0.00002 1.87618 A6 1.89189 0.00000 0.00003 0.00000 0.00003 1.89192 A7 2.10620 -0.00001 -0.00004 -0.00002 -0.00006 2.10614 A8 2.11159 0.00002 0.00008 0.00001 0.00010 2.11168 A9 2.06520 -0.00001 -0.00004 0.00001 -0.00004 2.06516 A10 2.11023 0.00001 0.00004 0.00000 0.00004 2.11027 A11 2.08152 -0.00001 -0.00002 -0.00001 -0.00003 2.08150 A12 2.09140 0.00000 -0.00002 0.00001 -0.00001 2.09138 A13 2.09776 0.00000 0.00000 -0.00001 0.00000 2.09775 A14 2.09323 0.00000 -0.00003 0.00000 -0.00003 2.09319 A15 2.09217 0.00000 0.00003 0.00001 0.00004 2.09220 A16 2.08735 0.00000 -0.00001 -0.00001 -0.00002 2.08734 A17 2.11404 0.00000 0.00002 0.00000 0.00002 2.11407 A18 2.08172 0.00000 -0.00002 0.00001 -0.00001 2.08171 A19 2.09126 0.00000 -0.00001 0.00001 0.00000 2.09126 A20 2.06587 0.00001 0.00001 0.00000 0.00001 2.06588 A21 2.12274 -0.00001 0.00000 -0.00001 -0.00001 2.12273 A22 2.11399 0.00000 0.00002 0.00000 0.00002 2.11400 A23 2.08577 0.00000 -0.00002 0.00002 0.00001 2.08577 A24 2.08330 -0.00001 0.00000 -0.00002 -0.00002 2.08328 A25 2.06527 0.00001 0.00006 0.00001 0.00007 2.06534 A26 2.08855 0.00001 -0.00002 0.00002 0.00001 2.08855 A27 2.12906 -0.00002 -0.00004 -0.00003 -0.00007 2.12899 A28 2.02768 0.00000 0.00018 0.00002 0.00020 2.02788 A29 2.15706 0.00003 0.00037 0.00018 0.00054 2.15761 A30 2.04284 -0.00003 -0.00004 0.00002 -0.00002 2.04282 A31 1.94808 0.00002 0.00007 -0.00001 0.00007 1.94814 A32 1.90191 0.00000 0.00001 -0.00003 -0.00002 1.90189 A33 1.87590 -0.00001 -0.00003 0.00002 -0.00002 1.87588 A34 1.91901 0.00000 -0.00001 0.00003 0.00002 1.91903 A35 1.92942 0.00000 0.00004 -0.00002 0.00002 1.92944 A36 1.88798 0.00000 -0.00008 0.00000 -0.00008 1.88790 A37 1.93137 0.00000 -0.00005 0.00003 -0.00002 1.93135 A38 1.91532 -0.00001 -0.00015 0.00002 -0.00013 1.91519 A39 1.92871 0.00002 0.00028 -0.00010 0.00019 1.92890 A40 1.90066 0.00000 -0.00004 -0.00001 -0.00005 1.90061 A41 1.89312 -0.00001 0.00000 0.00000 0.00000 1.89312 A42 1.89395 0.00000 -0.00004 0.00006 0.00002 1.89396 A43 1.95927 0.00000 -0.00009 0.00003 -0.00006 1.95922 A44 1.91127 0.00001 0.00021 -0.00005 0.00016 1.91144 A45 1.87682 -0.00001 0.00002 -0.00004 -0.00001 1.87681 A46 1.91538 -0.00001 -0.00012 0.00000 -0.00012 1.91527 A47 1.93052 0.00001 0.00000 0.00004 0.00005 1.93057 A48 1.86799 0.00000 -0.00002 0.00000 -0.00002 1.86796 A49 1.93269 0.00002 0.00019 -0.00004 0.00014 1.93284 A50 1.93916 0.00000 -0.00001 0.00005 0.00003 1.93920 A51 1.91885 -0.00002 -0.00020 0.00002 -0.00018 1.91867 A52 1.88973 -0.00001 0.00005 -0.00001 0.00003 1.88976 A53 1.89335 0.00000 0.00001 -0.00002 -0.00001 1.89334 A54 1.88878 0.00000 -0.00003 0.00001 -0.00002 1.88876 D1 1.38500 0.00000 -0.00017 -0.00033 -0.00051 1.38449 D2 -1.73480 0.00000 -0.00011 -0.00035 -0.00046 -1.73525 D3 -2.80728 -0.00001 -0.00015 -0.00039 -0.00055 -2.80782 D4 0.35612 0.00000 -0.00009 -0.00041 -0.00050 0.35562 D5 -0.69723 0.00000 -0.00009 -0.00039 -0.00048 -0.69772 D6 2.46616 0.00000 -0.00002 -0.00041 -0.00044 2.46572 D7 -3.09698 0.00000 0.00006 0.00002 0.00008 -3.09690 D8 0.03563 0.00000 0.00002 -0.00002 0.00000 0.03564 D9 0.02338 0.00000 -0.00001 0.00004 0.00003 0.02341 D10 -3.12719 0.00000 -0.00004 0.00000 -0.00004 -3.12723 D11 3.10287 0.00000 -0.00001 0.00001 0.00000 3.10288 D12 -0.02141 -0.00001 -0.00015 -0.00007 -0.00022 -0.02162 D13 -0.01742 0.00000 0.00006 -0.00001 0.00005 -0.01737 D14 3.14149 0.00000 -0.00008 -0.00009 -0.00017 3.14132 D15 -0.00164 0.00000 -0.00002 -0.00002 -0.00005 -0.00169 D16 3.13072 0.00000 -0.00017 0.00001 -0.00016 3.13056 D17 -3.13421 0.00000 0.00001 0.00002 0.00003 -3.13418 D18 -0.00185 0.00000 -0.00013 0.00005 -0.00008 -0.00193 D19 -0.02646 0.00000 0.00000 -0.00003 -0.00003 -0.02648 D20 3.10262 0.00000 -0.00006 -0.00001 -0.00007 3.10255 D21 3.12437 0.00000 0.00014 -0.00006 0.00008 3.12445 D22 -0.02974 0.00000 0.00009 -0.00004 0.00004 -0.02970 D23 0.03227 0.00000 0.00005 0.00006 0.00011 0.03237 D24 3.08786 0.00000 0.00000 0.00014 0.00014 3.08799 D25 -3.09704 0.00000 0.00011 0.00004 0.00015 -3.09689 D26 -0.04145 0.00000 0.00006 0.00012 0.00018 -0.04128 D27 -0.01026 0.00000 -0.00008 -0.00004 -0.00012 -0.01038 D28 3.11405 0.00000 0.00006 0.00004 0.00010 3.11414 D29 -3.06297 0.00000 -0.00003 -0.00012 -0.00015 -3.06312 D30 0.06133 0.00000 0.00011 -0.00004 0.00007 0.06140 D31 2.26197 0.00000 -0.00075 -0.00017 -0.00092 2.26105 D32 -0.90580 0.00000 -0.00052 0.00004 -0.00048 -0.90628 D33 -0.96726 0.00000 -0.00080 -0.00009 -0.00089 -0.96815 D34 2.14816 0.00000 -0.00057 0.00012 -0.00045 2.14771 D35 3.11159 0.00000 -0.00019 0.00003 -0.00015 3.11144 D36 -0.39328 0.00000 0.00138 0.00073 0.00211 -0.39117 D37 -0.00318 0.00000 -0.00043 -0.00018 -0.00061 -0.00379 D38 2.77513 0.00000 0.00114 0.00052 0.00166 2.77679 D39 -1.40211 0.00001 0.00046 0.00025 0.00071 -1.40140 D40 0.72062 0.00002 0.00050 0.00027 0.00076 0.72138 D41 2.76271 0.00001 0.00039 0.00027 0.00066 2.76336 D42 2.07827 0.00000 -0.00109 -0.00043 -0.00152 2.07675 D43 -2.08218 0.00000 -0.00105 -0.00042 -0.00147 -2.08365 D44 -0.04009 -0.00001 -0.00116 -0.00042 -0.00158 -0.04167 D45 -1.45175 0.00000 -0.00065 -0.00053 -0.00118 -1.45292 D46 0.68028 0.00000 -0.00071 -0.00053 -0.00125 0.67904 D47 2.70416 0.00000 -0.00062 -0.00058 -0.00119 2.70296 D48 1.32367 0.00001 0.00097 0.00018 0.00115 1.32482 D49 -2.82749 0.00000 0.00091 0.00017 0.00108 -2.82641 D50 -0.80361 0.00001 0.00101 0.00013 0.00113 -0.80248 D51 -1.04263 0.00001 0.00064 -0.00012 0.00052 -1.04211 D52 1.05533 0.00000 0.00046 -0.00010 0.00036 1.05569 D53 -3.13989 0.00000 0.00050 -0.00008 0.00042 -3.13947 D54 3.12775 0.00000 0.00059 -0.00010 0.00049 3.12824 D55 -1.05747 -0.00001 0.00041 -0.00008 0.00033 -1.05714 D56 1.03049 0.00000 0.00044 -0.00006 0.00038 1.03088 D57 1.04439 0.00001 0.00067 -0.00011 0.00056 1.04494 D58 -3.14083 0.00000 0.00049 -0.00009 0.00040 -3.14044 D59 -1.05287 0.00000 0.00052 -0.00007 0.00045 -1.05241 D60 -3.08671 0.00000 -0.00021 -0.00018 -0.00039 -3.08710 D61 -0.98595 0.00001 -0.00003 -0.00020 -0.00023 -0.98619 D62 1.10447 0.00000 -0.00021 -0.00015 -0.00035 1.10412 D63 1.06678 -0.00001 -0.00033 -0.00015 -0.00048 1.06630 D64 -3.11565 0.00000 -0.00016 -0.00016 -0.00032 -3.11597 D65 -1.02522 -0.00001 -0.00033 -0.00011 -0.00044 -1.02566 D66 -0.99034 0.00000 -0.00023 -0.00018 -0.00041 -0.99075 D67 1.11042 0.00000 -0.00006 -0.00019 -0.00025 1.11016 D68 -3.08234 0.00000 -0.00023 -0.00014 -0.00037 -3.08271 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002810 0.001800 NO RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-8.833322D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014728 -0.014265 0.018109 2 6 0 -0.032304 0.008462 1.521558 3 6 0 1.157109 0.049094 2.245635 4 6 0 1.148560 0.017079 3.631353 5 6 0 -0.053406 -0.054352 4.320091 6 6 0 -1.248467 -0.061646 3.614310 7 6 0 -1.230688 -0.036455 2.223954 8 1 0 -2.168031 -0.068290 1.679496 9 6 0 -2.530512 -0.210335 4.383102 10 7 0 -3.534945 0.682351 4.146267 11 6 0 -4.776645 0.470553 4.892003 12 6 0 -5.634421 -0.612238 4.256088 13 1 0 -5.897941 -0.342840 3.232983 14 1 0 -5.088185 -1.553419 4.243175 15 1 0 -6.554041 -0.753541 4.823655 16 1 0 -4.531369 0.196079 5.918009 17 1 0 -5.311888 1.419539 4.912824 18 6 0 -3.319313 2.009610 3.580065 19 6 0 -2.909742 3.028034 4.636557 20 1 0 -2.808803 4.020402 4.197463 21 1 0 -3.647911 3.081846 5.437007 22 1 0 -1.951979 2.744733 5.074481 23 1 0 -2.557916 1.955392 2.808677 24 1 0 -4.247012 2.313723 3.092532 25 8 0 -2.656934 -1.129692 5.173177 26 1 0 -0.076377 -0.116236 5.399684 27 1 0 2.081956 0.039115 4.177471 28 1 0 2.099441 0.097937 1.713633 29 1 0 0.203761 -1.018697 -0.348572 30 1 0 -0.976280 0.287990 -0.393409 31 1 0 0.752396 0.652087 -0.375114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503723 0.000000 3 C 2.517754 1.393070 0.000000 4 C 3.796017 2.417798 1.386113 0.000000 5 C 4.302342 2.799318 2.404041 1.387150 0.000000 6 C 3.802239 2.421483 2.769897 2.398380 1.387931 7 C 2.518889 1.389784 2.389427 2.764861 2.404185 8 H 2.720264 2.142933 3.375033 3.849261 3.382984 9 C 5.041902 3.804911 4.270201 3.761969 2.482813 10 N 5.469816 4.428512 5.101841 4.758460 3.562873 11 C 6.831233 5.837996 6.510785 6.074778 4.786607 12 C 7.063921 6.264713 7.113659 6.840699 5.609194 13 H 6.712345 6.120301 7.134577 7.066924 5.951775 14 H 6.779391 5.950513 6.749956 6.460478 5.253772 15 H 8.148768 7.349663 8.170204 7.832337 6.557492 16 H 7.433244 6.293296 6.772497 6.125556 4.761115 17 H 7.353498 6.431628 7.130213 6.733977 5.493207 18 C 5.263448 4.364226 5.065834 4.892310 3.933666 19 C 6.242335 5.205832 5.579415 5.152291 4.214251 20 H 6.446114 5.564627 5.942169 5.657543 4.920455 21 H 7.221521 6.152157 6.516951 5.971542 4.899358 22 H 6.077162 4.878073 4.993522 4.374478 3.465337 23 H 4.258477 3.438885 4.213359 4.262841 3.549087 24 H 5.725717 5.054300 5.920329 5.888726 4.970012 25 O 5.899165 4.638792 4.950450 4.263108 2.943207 26 H 5.382894 3.880381 3.390700 2.155282 1.081609 27 H 4.658242 3.394836 2.141829 1.081647 2.142159 28 H 2.712397 2.142250 1.083237 2.142046 3.384016 29 H 1.091365 2.146665 2.962931 4.219630 4.774150 30 H 1.088709 2.153213 3.401907 4.559281 4.815182 31 H 1.089554 2.151132 2.719507 4.075776 4.815944 6 7 8 9 10 6 C 0.000000 7 C 1.390698 0.000000 8 H 2.142230 1.084464 0.000000 9 C 1.502261 2.526202 2.731493 0.000000 10 N 2.462619 3.085705 2.918369 1.364502 0.000000 11 C 3.789957 4.466470 4.173179 2.401604 1.463830 12 C 4.466723 4.884052 4.353224 3.132396 2.468971 13 H 4.673551 4.784900 4.049806 3.560886 2.732920 14 H 4.167048 4.610718 4.159971 2.892255 2.724080 15 H 5.485467 5.967474 5.439889 4.083864 3.411097 16 H 4.018818 4.959296 4.860068 2.554319 2.090070 17 H 4.515688 5.099622 4.748883 3.266979 2.070889 18 C 2.929109 3.223008 3.042250 2.489022 1.459006 19 C 3.653895 4.246289 4.345293 3.270335 2.476589 20 H 4.408836 4.779464 4.844393 4.243942 3.416502 21 H 4.354434 5.088269 5.121746 3.632871 2.726966 22 H 3.240801 4.047317 4.414261 3.089520 2.760577 23 H 2.536167 2.463918 2.349968 2.677674 2.089106 24 H 3.860816 3.921222 3.463065 3.314033 2.068519 25 O 2.356812 3.453586 3.683939 1.218777 2.260298 26 H 2.136431 3.379950 4.268151 2.658020 3.764371 27 H 3.379204 3.846498 4.930903 4.623783 5.653698 28 H 3.853120 3.371683 4.270845 5.353276 6.164865 29 H 4.327742 3.104888 3.262167 5.524349 6.088930 30 H 4.032139 2.649637 2.417466 5.047675 5.225988 31 H 4.519776 3.340938 3.642699 5.844816 6.230978 11 12 13 14 15 11 C 0.000000 12 C 1.520725 0.000000 13 H 2.161309 1.090303 0.000000 14 H 2.148137 1.088283 1.772483 0.000000 15 H 2.159216 1.089863 1.769005 1.767907 0.000000 16 H 1.090040 2.152227 3.060607 2.485126 2.488090 17 H 1.089721 2.159502 2.504257 3.055642 2.504630 18 C 2.492729 3.562418 3.507679 4.032840 4.432267 19 C 3.176679 4.562917 4.718277 5.088229 5.255115 20 H 4.117793 5.426685 5.432391 6.022055 6.099955 21 H 2.896536 4.357413 4.652830 4.998529 4.850978 22 H 3.630969 5.049693 5.338055 5.385254 5.786174 23 H 3.386407 4.260587 4.076478 4.557609 5.231393 24 H 2.629806 3.440932 3.130914 4.121449 4.210378 25 O 2.670771 3.158202 3.858447 2.637315 3.930789 26 H 4.763883 5.696110 6.215830 5.340526 6.534378 27 H 6.909205 7.744218 8.044669 7.345162 8.696338 28 H 7.584289 8.171967 8.152351 7.796636 9.234717 29 H 7.381459 7.446642 7.107397 7.026718 8.514114 30 H 6.512425 6.642779 6.145846 6.465019 7.708045 31 H 7.638440 7.989867 7.631201 7.765645 9.076729 16 17 18 19 20 16 H 0.000000 17 H 1.765350 0.000000 18 C 3.197493 2.468763 0.000000 19 C 3.505962 2.904116 1.523519 0.000000 20 H 4.533538 3.679900 2.164505 1.089856 0.000000 21 H 3.056062 2.409741 2.169308 1.090188 1.766765 22 H 3.722961 3.615420 2.154828 1.090572 1.769361 23 H 4.081378 3.506984 1.085221 2.148368 2.501187 24 H 3.542400 2.290631 1.091237 2.163918 2.490395 25 O 2.413701 3.689870 3.582174 4.199829 5.243906 26 H 4.495904 5.477793 4.283324 4.300786 5.101300 27 H 6.840335 7.557463 5.780437 5.836219 6.306391 28 H 7.852010 8.179808 6.041602 6.497759 6.756182 29 H 7.947779 8.003104 6.084150 7.135926 7.425261 30 H 7.244385 6.945071 4.923645 6.045385 6.193960 31 H 8.229795 8.082500 5.836533 6.646294 6.703442 21 22 23 24 25 21 H 0.000000 22 H 1.766707 0.000000 23 H 3.060245 2.474689 0.000000 24 H 2.538798 3.062852 1.749863 0.000000 25 O 4.334592 3.939273 3.888239 4.326030 0.000000 26 H 4.794265 3.436391 4.142825 5.349939 2.781667 27 H 6.608783 4.939396 5.203280 6.812251 4.981427 28 H 7.469891 5.891929 5.132274 6.862109 6.008213 29 H 8.069867 6.944071 5.142012 6.538777 6.219776 30 H 6.995498 6.073335 3.941467 5.191635 5.985090 31 H 7.684216 6.433575 4.774232 6.307114 6.751429 26 27 28 29 30 26 H 0.000000 27 H 2.485225 0.000000 28 H 4.285677 2.464602 0.000000 29 H 5.825407 5.013147 3.015487 0.000000 30 H 5.876492 5.505242 3.733069 1.761232 0.000000 31 H 5.884342 4.782205 2.546463 1.758756 1.766698 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.402503 -2.071818 -0.118102 2 6 0 -2.654803 -0.767165 -0.114970 3 6 0 -3.332493 0.439938 0.040855 4 6 0 -2.655114 1.648271 -0.008131 5 6 0 -1.283289 1.671199 -0.212468 6 6 0 -0.588581 0.476006 -0.335941 7 6 0 -1.276892 -0.731637 -0.292725 8 1 0 -0.730096 -1.660058 -0.415648 9 6 0 0.884223 0.533254 -0.626392 10 7 0 1.728152 -0.196130 0.159514 11 6 0 3.148602 -0.136950 -0.189224 12 6 0 3.480186 -1.064317 -1.347950 13 1 0 3.238255 -2.097029 -1.095486 14 1 0 2.908323 -0.773105 -2.226886 15 1 0 4.541110 -1.007774 -1.590937 16 1 0 3.407301 0.889670 -0.448671 17 1 0 3.715511 -0.416242 0.698527 18 6 0 1.394208 -0.640246 1.508566 19 6 0 1.650053 0.440321 2.551652 20 1 0 1.445091 0.065305 3.554218 21 1 0 2.685328 0.780382 2.518875 22 1 0 1.003289 1.298246 2.364552 23 1 0 0.352831 -0.943643 1.543017 24 1 0 1.992773 -1.527817 1.720077 25 8 0 1.288859 1.199756 -1.563121 26 1 0 -0.744956 2.606190 -0.289070 27 1 0 -3.198623 2.576628 0.104616 28 1 0 -4.404818 0.429212 0.193841 29 1 0 -3.867580 -2.245943 -1.089935 30 1 0 -2.737787 -2.909264 0.087143 31 1 0 -4.195474 -2.071026 0.629109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1297158 0.4050546 0.3985914 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.7121405983 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002106 0.000026 -0.000005 Ang= -0.24 deg. 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(RM062X) = -597.458844774 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 0.000006058 -0.000003520 0.000003690 2 6 -0.000013693 0.000001688 -0.000004057 3 6 -0.000001726 -0.000000303 0.000002525 4 6 0.000008410 0.000002088 -0.000011079 5 6 0.000010664 0.000002587 -0.000003046 6 6 -0.000003793 -0.000008327 -0.000002185 7 6 -0.000001919 0.000009478 -0.000001550 8 1 -0.000000896 -0.000003987 0.000000419 9 6 0.000002242 0.000019038 0.000011846 10 7 0.000000775 0.000000127 -0.000005803 11 6 0.000003170 -0.000001199 -0.000001242 12 6 0.000001685 -0.000011724 0.000012945 13 1 -0.000000945 0.000002125 0.000004608 14 1 0.000000380 -0.000004565 -0.000005268 15 1 0.000002918 0.000000106 0.000007067 16 1 0.000002482 -0.000000500 0.000006022 17 1 0.000004597 -0.000001173 0.000004625 18 6 0.000010163 -0.000005501 0.000007225 19 6 0.000003738 -0.000001759 0.000003515 20 1 -0.000004769 0.000002293 -0.000004260 21 1 -0.000002758 0.000001582 0.000000299 22 1 0.000001314 0.000000904 -0.000006149 23 1 0.000002203 0.000000945 -0.000005839 24 1 -0.000004208 -0.000001356 0.000003302 25 8 0.000000632 -0.000004895 0.000000432 26 1 -0.000003415 0.000002869 -0.000000903 27 1 -0.000002746 0.000006967 -0.000002930 28 1 -0.000001047 0.000001752 -0.000004789 29 1 -0.000004605 -0.000002020 -0.000003091 30 1 -0.000007291 -0.000003432 0.000003889 31 1 -0.000007618 -0.000000288 -0.000010218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019038 RMS 0.000005376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013641 RMS 0.000004289 Search for a local minimum. Step number 20 out of a maximum of 163 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.15D-06 DEPred=-8.83D-08 R= 1.30D+01 TightC=F SS= 1.41D+00 RLast= 5.62D-03 DXNew= 1.0253D-01 1.6860D-02 Trust test= 1.30D+01 RLast= 5.62D-03 DXMaxT set to 6.10D-02 ITU= 1 1 1 -1 1 1 1 0 -1 1 -1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00007 0.00295 0.00325 0.00383 0.00524 Eigenvalues --- 0.00677 0.01012 0.01506 0.01685 0.01994 Eigenvalues --- 0.02094 0.02110 0.02131 0.02155 0.02171 Eigenvalues --- 0.02288 0.03847 0.04253 0.04509 0.04962 Eigenvalues --- 0.05245 0.05454 0.05470 0.05643 0.05741 Eigenvalues --- 0.06056 0.07061 0.07263 0.09324 0.09754 Eigenvalues --- 0.12749 0.13135 0.14308 0.15122 0.15693 Eigenvalues --- 0.15801 0.15934 0.15996 0.16001 0.16011 Eigenvalues --- 0.16040 0.16064 0.16386 0.16795 0.17853 Eigenvalues --- 0.20219 0.21340 0.21967 0.22992 0.23504 Eigenvalues --- 0.23861 0.24458 0.25083 0.26527 0.27304 Eigenvalues --- 0.29429 0.30520 0.31068 0.31286 0.33718 Eigenvalues --- 0.33908 0.34014 0.34077 0.34101 0.34134 Eigenvalues --- 0.34149 0.34240 0.34248 0.34272 0.34685 Eigenvalues --- 0.34856 0.34977 0.35085 0.35153 0.35195 Eigenvalues --- 0.35374 0.36102 0.36246 0.41271 0.41672 Eigenvalues --- 0.42596 0.45322 0.45732 0.46210 0.48347 Eigenvalues --- 0.54112 0.89847 Eigenvalue 1 is 6.88D-05 Eigenvector: D44 D43 D42 D36 D38 1 -0.44433 -0.44371 -0.42485 0.28681 0.23663 D45 D46 D47 D41 D40 1 -0.17211 -0.17136 -0.16988 -0.15835 -0.15773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.84930343D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.64762 0.11372 0.08937 0.16200 -0.01270 Iteration 1 RMS(Cart)= 0.00049469 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84162 0.00000 0.00000 -0.00001 -0.00001 2.84161 R2 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R3 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R4 2.05896 0.00000 0.00000 0.00000 0.00000 2.05896 R5 2.63252 0.00001 -0.00001 0.00001 0.00000 2.63252 R6 2.62631 -0.00001 0.00001 -0.00004 -0.00003 2.62629 R7 2.61937 0.00000 0.00000 -0.00002 -0.00002 2.61936 R8 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R9 2.62133 0.00000 0.00000 0.00000 0.00000 2.62134 R10 2.04402 0.00000 0.00000 -0.00001 -0.00001 2.04401 R11 2.62281 0.00000 0.00000 -0.00002 -0.00002 2.62279 R12 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R13 2.62804 -0.00001 0.00000 -0.00002 -0.00002 2.62802 R14 2.83886 -0.00001 0.00000 -0.00001 -0.00001 2.83885 R15 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R16 2.57854 -0.00001 -0.00002 -0.00004 -0.00007 2.57847 R17 2.30315 0.00000 0.00000 0.00001 0.00001 2.30316 R18 2.76624 0.00000 0.00000 -0.00002 -0.00002 2.76622 R19 2.75712 0.00000 -0.00001 -0.00001 -0.00002 2.75710 R20 2.87375 0.00001 0.00000 0.00001 0.00001 2.87376 R21 2.05988 0.00000 -0.00001 0.00000 0.00000 2.05987 R22 2.05928 0.00000 0.00000 0.00000 0.00000 2.05927 R23 2.06037 0.00000 0.00000 0.00000 0.00000 2.06038 R24 2.05656 0.00000 0.00001 -0.00001 0.00000 2.05655 R25 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R26 2.87903 0.00000 0.00001 -0.00004 -0.00003 2.87900 R27 2.05077 0.00001 0.00001 0.00001 0.00001 2.05078 R28 2.06214 0.00000 -0.00001 0.00000 0.00000 2.06214 R29 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R30 2.06016 0.00000 0.00000 0.00001 0.00001 2.06016 R31 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A1 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A2 1.94271 -0.00001 -0.00001 -0.00005 -0.00006 1.94265 A3 1.93887 0.00001 0.00001 0.00005 0.00006 1.93894 A4 1.88108 0.00000 0.00001 -0.00003 -0.00002 1.88106 A5 1.87618 0.00000 0.00000 0.00001 0.00001 1.87619 A6 1.89192 0.00000 0.00000 0.00000 0.00000 1.89191 A7 2.10614 0.00001 0.00002 0.00000 0.00001 2.10616 A8 2.11168 -0.00001 -0.00002 0.00001 -0.00001 2.11167 A9 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 A10 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A11 2.08150 0.00000 0.00001 -0.00001 0.00000 2.08150 A12 2.09138 0.00000 0.00000 0.00001 0.00000 2.09139 A13 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A14 2.09319 0.00001 0.00001 0.00000 0.00002 2.09321 A15 2.09220 0.00000 -0.00001 0.00000 -0.00002 2.09218 A16 2.08734 0.00000 0.00001 -0.00002 -0.00001 2.08733 A17 2.11407 0.00001 0.00000 0.00002 0.00002 2.11408 A18 2.08171 -0.00001 -0.00001 0.00000 -0.00001 2.08171 A19 2.09126 0.00000 -0.00001 0.00002 0.00001 2.09127 A20 2.06588 0.00001 0.00002 0.00003 0.00005 2.06593 A21 2.12273 -0.00001 -0.00002 -0.00004 -0.00006 2.12267 A22 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A23 2.08577 0.00000 -0.00002 0.00002 0.00000 2.08577 A24 2.08328 0.00000 0.00002 -0.00002 0.00000 2.08329 A25 2.06534 -0.00001 -0.00002 -0.00001 -0.00003 2.06531 A26 2.08855 0.00000 0.00000 0.00002 0.00002 2.08857 A27 2.12899 0.00000 0.00003 -0.00002 0.00001 2.12900 A28 2.02788 -0.00001 0.00003 0.00000 0.00003 2.02791 A29 2.15761 0.00000 -0.00002 0.00008 0.00006 2.15767 A30 2.04282 0.00001 0.00003 0.00003 0.00006 2.04288 A31 1.94814 0.00000 -0.00003 0.00004 0.00001 1.94815 A32 1.90189 0.00000 -0.00002 0.00001 -0.00001 1.90188 A33 1.87588 0.00000 0.00002 -0.00002 0.00000 1.87588 A34 1.91903 0.00000 -0.00001 0.00003 0.00002 1.91905 A35 1.92944 0.00000 0.00004 -0.00004 0.00000 1.92944 A36 1.88790 0.00000 0.00001 -0.00002 -0.00002 1.88789 A37 1.93135 -0.00001 0.00001 -0.00002 0.00000 1.93134 A38 1.91519 0.00001 -0.00004 0.00004 0.00000 1.91519 A39 1.92890 0.00000 0.00005 -0.00004 0.00001 1.92890 A40 1.90061 0.00000 -0.00001 -0.00002 -0.00003 1.90058 A41 1.89312 0.00000 0.00000 -0.00001 -0.00001 1.89311 A42 1.89396 0.00000 0.00000 0.00004 0.00004 1.89400 A43 1.95922 0.00001 -0.00002 0.00000 -0.00002 1.95920 A44 1.91144 0.00000 0.00003 0.00002 0.00006 1.91149 A45 1.87681 0.00000 0.00000 -0.00007 -0.00007 1.87674 A46 1.91527 0.00000 0.00002 0.00003 0.00005 1.91532 A47 1.93057 0.00000 -0.00002 0.00001 -0.00001 1.93057 A48 1.86796 0.00000 -0.00002 0.00001 -0.00001 1.86795 A49 1.93284 0.00000 0.00002 -0.00001 0.00001 1.93285 A50 1.93920 0.00000 -0.00005 0.00000 -0.00005 1.93915 A51 1.91867 0.00000 -0.00001 0.00000 0.00000 1.91867 A52 1.88976 0.00000 0.00001 0.00000 0.00001 1.88977 A53 1.89334 0.00000 0.00002 -0.00001 0.00001 1.89335 A54 1.88876 0.00000 0.00001 0.00002 0.00003 1.88879 D1 1.38449 0.00000 0.00000 -0.00041 -0.00041 1.38408 D2 -1.73525 0.00000 0.00002 -0.00040 -0.00038 -1.73563 D3 -2.80782 0.00000 0.00001 -0.00047 -0.00047 -2.80829 D4 0.35562 0.00000 0.00003 -0.00046 -0.00044 0.35518 D5 -0.69772 0.00000 0.00000 -0.00047 -0.00047 -0.69818 D6 2.46572 0.00000 0.00002 -0.00046 -0.00044 2.46529 D7 -3.09690 0.00000 0.00001 0.00004 0.00005 -3.09686 D8 0.03564 0.00000 0.00002 0.00001 0.00003 0.03567 D9 0.02341 0.00000 -0.00001 0.00003 0.00002 0.02343 D10 -3.12723 0.00000 0.00000 0.00000 0.00000 -3.12723 D11 3.10288 -0.00001 -0.00004 -0.00005 -0.00009 3.10279 D12 -0.02162 0.00000 0.00004 -0.00009 -0.00005 -0.02168 D13 -0.01737 0.00000 -0.00002 -0.00004 -0.00006 -0.01743 D14 3.14132 0.00000 0.00006 -0.00008 -0.00002 3.14129 D15 -0.00169 0.00000 0.00002 0.00001 0.00003 -0.00166 D16 3.13056 0.00000 0.00002 0.00000 0.00002 3.13058 D17 -3.13418 0.00000 0.00001 0.00004 0.00005 -3.13413 D18 -0.00193 0.00000 0.00001 0.00003 0.00004 -0.00189 D19 -0.02648 0.00000 0.00000 -0.00004 -0.00004 -0.02652 D20 3.10255 0.00000 0.00000 -0.00004 -0.00004 3.10251 D21 3.12445 0.00000 0.00000 -0.00003 -0.00003 3.12442 D22 -0.02970 0.00000 -0.00001 -0.00003 -0.00003 -0.02973 D23 0.03237 0.00000 -0.00003 0.00003 0.00000 0.03237 D24 3.08799 0.00000 -0.00006 0.00009 0.00003 3.08803 D25 -3.09689 0.00000 -0.00003 0.00003 0.00000 -3.09689 D26 -0.04128 0.00000 -0.00005 0.00009 0.00004 -0.04123 D27 -0.01038 0.00000 0.00004 0.00001 0.00005 -0.01033 D28 3.11414 0.00000 -0.00004 0.00006 0.00002 3.11416 D29 -3.06312 0.00000 0.00006 -0.00006 0.00001 -3.06311 D30 0.06140 0.00000 -0.00001 -0.00001 -0.00003 0.06137 D31 2.26105 0.00000 -0.00037 0.00007 -0.00030 2.26075 D32 -0.90628 -0.00001 -0.00042 -0.00007 -0.00049 -0.90677 D33 -0.96815 0.00000 -0.00040 0.00014 -0.00026 -0.96840 D34 2.14771 -0.00001 -0.00045 0.00000 -0.00045 2.14726 D35 3.11144 -0.00001 0.00003 -0.00020 -0.00017 3.11127 D36 -0.39117 -0.00001 0.00017 0.00014 0.00031 -0.39085 D37 -0.00379 0.00000 0.00008 -0.00006 0.00002 -0.00377 D38 2.77679 0.00000 0.00023 0.00028 0.00051 2.77730 D39 -1.40140 -0.00001 -0.00040 -0.00004 -0.00043 -1.40183 D40 0.72138 0.00000 -0.00044 0.00003 -0.00041 0.72097 D41 2.76336 -0.00001 -0.00044 0.00000 -0.00044 2.76292 D42 2.07675 -0.00001 -0.00052 -0.00037 -0.00088 2.07587 D43 -2.08365 0.00000 -0.00057 -0.00029 -0.00086 -2.08451 D44 -0.04167 0.00000 -0.00056 -0.00033 -0.00089 -0.04256 D45 -1.45292 0.00000 0.00034 -0.00034 -0.00001 -1.45293 D46 0.67904 0.00000 0.00037 -0.00029 0.00008 0.67912 D47 2.70296 0.00000 0.00037 -0.00031 0.00006 2.70303 D48 1.32482 0.00000 0.00048 0.00000 0.00048 1.32530 D49 -2.82641 0.00000 0.00052 0.00005 0.00056 -2.82584 D50 -0.80248 0.00000 0.00051 0.00003 0.00054 -0.80193 D51 -1.04211 0.00000 0.00005 -0.00019 -0.00014 -1.04225 D52 1.05569 0.00000 0.00001 -0.00019 -0.00018 1.05551 D53 -3.13947 0.00000 0.00001 -0.00014 -0.00013 -3.13960 D54 3.12824 0.00000 0.00010 -0.00025 -0.00014 3.12809 D55 -1.05714 0.00000 0.00006 -0.00025 -0.00019 -1.05733 D56 1.03088 0.00000 0.00006 -0.00020 -0.00013 1.03074 D57 1.04494 0.00000 0.00008 -0.00021 -0.00013 1.04481 D58 -3.14044 0.00000 0.00004 -0.00022 -0.00018 -3.14061 D59 -1.05241 0.00000 0.00004 -0.00016 -0.00013 -1.05254 D60 -3.08710 0.00000 0.00031 -0.00004 0.00026 -3.08684 D61 -0.98619 0.00000 0.00029 -0.00005 0.00025 -0.98594 D62 1.10412 0.00000 0.00028 -0.00003 0.00025 1.10437 D63 1.06630 0.00000 0.00026 -0.00009 0.00017 1.06647 D64 -3.11597 0.00000 0.00025 -0.00010 0.00015 -3.11581 D65 -1.02566 0.00000 0.00024 -0.00008 0.00016 -1.02550 D66 -0.99075 0.00000 0.00028 -0.00012 0.00016 -0.99060 D67 1.11016 0.00000 0.00027 -0.00013 0.00014 1.11030 D68 -3.08271 0.00000 0.00025 -0.00011 0.00014 -3.08257 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002381 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-1.189483D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014926 -0.014555 0.018230 2 6 0 -0.032389 0.008429 1.521670 3 6 0 1.157064 0.049356 2.245666 4 6 0 1.148608 0.017524 3.631380 5 6 0 -0.053302 -0.054055 4.320204 6 6 0 -1.248393 -0.061635 3.614493 7 6 0 -1.230709 -0.036575 2.224143 8 1 0 -2.168083 -0.068616 1.679748 9 6 0 -2.530406 -0.210430 4.383305 10 7 0 -3.534800 0.682282 4.146597 11 6 0 -4.776578 0.470328 4.892136 12 6 0 -5.634587 -0.611882 4.255534 13 1 0 -5.898111 -0.341741 3.232623 14 1 0 -5.088507 -1.553141 4.241915 15 1 0 -6.554207 -0.753400 4.823045 16 1 0 -4.531407 0.195205 5.917991 17 1 0 -5.311594 1.419427 4.913505 18 6 0 -3.319281 2.009469 3.580208 19 6 0 -2.909449 3.027969 4.636501 20 1 0 -2.808851 4.020349 4.197353 21 1 0 -3.647337 3.081653 5.437222 22 1 0 -1.951471 2.744824 5.074042 23 1 0 -2.558132 1.955199 2.808569 24 1 0 -4.247144 2.313508 3.092944 25 8 0 -2.656893 -1.130000 5.173127 26 1 0 -0.076210 -0.115842 5.399803 27 1 0 2.082021 0.039806 4.177450 28 1 0 2.099352 0.098270 1.713595 29 1 0 0.204086 -1.018930 -0.348292 30 1 0 -0.976718 0.287047 -0.393204 31 1 0 0.751740 0.652176 -0.375240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503717 0.000000 3 C 2.517760 1.393071 0.000000 4 C 3.796009 2.417791 1.386104 0.000000 5 C 4.302326 2.799309 2.404035 1.387151 0.000000 6 C 3.802205 2.421463 2.769879 2.398366 1.387922 7 C 2.518862 1.389771 2.389416 2.764848 2.404176 8 H 2.720230 2.142921 3.375024 3.849249 3.382974 9 C 5.041814 3.804858 4.270178 3.761980 2.482837 10 N 5.469781 4.428453 5.101737 4.758325 3.562746 11 C 6.831062 5.837870 6.510694 6.074732 4.786588 12 C 7.063437 6.264457 7.113602 6.840867 5.609466 13 H 6.712023 6.120186 7.134602 7.067130 5.952092 14 H 6.778495 5.950005 6.749827 6.460754 5.254206 15 H 8.148272 7.349392 8.170128 7.832479 6.557720 16 H 7.433019 6.293146 6.772440 6.125579 4.761143 17 H 7.353551 6.431599 7.130077 6.733750 5.492977 18 C 5.263375 4.364103 5.065640 4.892084 3.933490 19 C 6.242086 5.205504 5.578956 5.151783 4.213846 20 H 6.446048 5.564488 5.941915 5.657244 4.920255 21 H 7.221245 6.151756 6.516373 5.970849 4.898723 22 H 6.076645 4.877508 4.992820 4.373777 3.464829 23 H 4.258383 3.438808 4.213286 4.262807 3.549129 24 H 5.725855 5.054350 5.920282 5.888599 4.969893 25 O 5.898913 4.638662 4.950473 4.263289 2.943438 26 H 5.382875 3.880372 3.390699 2.155293 1.081609 27 H 4.658246 3.394832 2.141827 1.081642 2.142146 28 H 2.712409 2.142248 1.083235 2.142039 3.384011 29 H 1.091364 2.146659 2.962773 4.219496 4.774106 30 H 1.088709 2.153167 3.401935 4.559268 4.815108 31 H 1.089552 2.151171 2.719711 4.075940 4.816019 6 7 8 9 10 6 C 0.000000 7 C 1.390688 0.000000 8 H 2.142222 1.084464 0.000000 9 C 1.502255 2.526147 2.731411 0.000000 10 N 2.462561 3.085680 2.918408 1.364468 0.000000 11 C 3.789914 4.466355 4.173026 2.401589 1.463819 12 C 4.466812 4.883818 4.352753 3.132640 2.468975 13 H 4.673774 4.784852 4.049584 3.561285 2.732986 14 H 4.167100 4.610205 4.159013 2.892533 2.724006 15 H 5.485508 5.967224 5.439423 4.084012 3.411097 16 H 4.018738 4.959117 4.859794 2.554174 2.090049 17 H 4.515594 5.099631 4.749012 3.266888 2.070877 18 C 2.929031 3.222940 3.042275 2.489024 1.458996 19 C 3.653664 4.246065 4.345210 3.270323 2.476553 20 H 4.408781 4.779407 4.844435 4.244008 3.416470 21 H 4.354025 5.087958 5.121620 3.632642 2.726785 22 H 3.240496 4.046925 4.414022 3.089629 2.760645 23 H 2.536247 2.463894 2.349937 2.677781 2.089142 24 H 3.860807 3.921300 3.463255 3.313983 2.068458 25 O 2.356824 3.453417 3.683635 1.218781 2.260276 26 H 2.136419 3.379936 4.268134 2.658062 3.764222 27 H 3.379181 3.846482 4.930888 4.623795 5.653530 28 H 3.853099 3.371668 4.270831 5.353252 6.164757 29 H 4.327791 3.105009 3.262396 5.524412 6.089123 30 H 4.032000 2.649481 2.417226 5.047422 5.225877 31 H 4.519737 3.340849 3.642510 5.844683 6.230757 11 12 13 14 15 11 C 0.000000 12 C 1.520731 0.000000 13 H 2.161313 1.090306 0.000000 14 H 2.148142 1.088282 1.772462 0.000000 15 H 2.159223 1.089860 1.769001 1.767929 0.000000 16 H 1.090037 2.152246 3.060620 2.485217 2.488067 17 H 1.089719 2.159507 2.504212 3.055644 2.504685 18 C 2.492754 3.562049 3.507046 4.032395 4.432023 19 C 3.176955 4.562897 4.717830 5.088277 5.255264 20 H 4.117927 5.426393 5.431580 6.021844 6.099824 21 H 2.896777 4.357494 4.652511 4.998704 4.851260 22 H 3.631480 5.050027 5.337946 5.385715 5.786686 23 H 3.386383 4.260069 4.075686 4.556943 5.230987 24 H 2.629582 3.440134 3.129784 4.120558 4.209716 25 O 2.670781 3.158653 3.859068 2.637982 3.931086 26 H 4.763904 5.696575 6.216288 5.341316 6.534797 27 H 6.909161 7.744472 8.044923 7.345618 8.696574 28 H 7.584192 8.171878 8.152329 7.796466 9.234614 29 H 7.381531 7.446543 7.107627 7.026160 8.513974 30 H 6.512093 6.641881 6.145089 6.463547 7.707150 31 H 7.638103 7.989185 7.630535 7.764665 9.076049 16 17 18 19 20 16 H 0.000000 17 H 1.765334 0.000000 18 C 3.197817 2.468834 0.000000 19 C 3.506781 2.904211 1.523502 0.000000 20 H 4.534260 3.679863 2.164497 1.089857 0.000000 21 H 3.056844 2.409777 2.169262 1.090190 1.766772 22 H 3.724093 3.615643 2.154806 1.090567 1.769364 23 H 4.081653 3.507044 1.085227 2.148393 2.501285 24 H 3.542443 2.290606 1.091236 2.163897 2.490324 25 O 2.413460 3.689773 3.582236 4.200055 5.244170 26 H 4.496003 5.477480 4.283151 4.300398 5.101107 27 H 6.840399 7.557161 5.780167 5.835634 6.306009 28 H 7.851961 8.179670 6.041399 6.497276 6.755902 29 H 7.947661 8.003426 6.084277 7.135801 7.425296 30 H 7.243993 6.945113 4.923651 6.045332 6.194148 31 H 8.229533 8.082296 5.836182 6.645769 6.703059 21 22 23 24 25 21 H 0.000000 22 H 1.766724 0.000000 23 H 3.060242 2.474654 0.000000 24 H 2.538790 3.062825 1.749862 0.000000 25 O 4.334598 3.939758 3.888360 4.325946 0.000000 26 H 4.793571 3.436005 4.142903 5.349770 2.782054 27 H 6.607980 4.938629 5.203229 6.812064 4.981679 28 H 7.469297 5.891182 5.132184 6.862062 6.008234 29 H 8.069722 6.943629 5.142088 6.539167 6.219615 30 H 6.995419 6.073022 3.941441 5.191865 5.984568 31 H 7.683680 6.432822 4.773862 6.306914 6.751245 26 27 28 29 30 26 H 0.000000 27 H 2.485224 0.000000 28 H 4.285679 2.464610 0.000000 29 H 5.825353 5.012974 3.015219 0.000000 30 H 5.876408 5.505261 3.733155 1.761219 0.000000 31 H 5.884427 4.782430 2.546783 1.758763 1.766694 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.402220 -2.072245 -0.113770 2 6 0 -2.654649 -0.767522 -0.113328 3 6 0 -3.332436 0.439845 0.040023 4 6 0 -2.655167 1.648124 -0.011510 5 6 0 -1.283359 1.670746 -0.216005 6 6 0 -0.588569 0.475360 -0.337022 7 6 0 -1.276761 -0.732244 -0.291209 8 1 0 -0.729888 -1.660873 -0.412208 9 6 0 0.884212 0.532039 -0.627666 10 7 0 1.728179 -0.195388 0.159952 11 6 0 3.148593 -0.137153 -0.189043 12 6 0 3.480169 -1.067885 -1.345078 13 1 0 3.238441 -2.099887 -1.089529 14 1 0 2.908103 -0.779391 -2.224776 15 1 0 4.541049 -1.011895 -1.588379 16 1 0 3.407214 0.888724 -0.451478 17 1 0 3.715570 -0.413813 0.699487 18 6 0 1.394217 -0.636654 1.509924 19 6 0 1.649677 0.446250 2.550654 20 1 0 1.444974 0.073302 3.554045 21 1 0 2.684815 0.786653 2.517026 22 1 0 1.002527 1.303485 2.361763 23 1 0 0.352940 -0.940349 1.544967 24 1 0 1.993077 -1.523559 1.723381 25 8 0 1.288761 1.196173 -1.566118 26 1 0 -0.745102 2.605614 -0.294623 27 1 0 -3.198729 2.576672 0.099351 28 1 0 -4.404753 0.429342 0.193072 29 1 0 -3.867637 -2.248214 -1.085108 30 1 0 -2.737292 -2.909213 0.092726 31 1 0 -4.194896 -2.070231 0.633749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1296774 0.4050685 0.3986152 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.7179651687 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001138 0.000009 -0.000018 Ang= 0.13 deg. 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(RM062X) = -597.458844261 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0059 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 -0.000003636 -0.000002813 -0.000001611 2 6 -0.000003766 -0.000000663 -0.000006943 3 6 0.000001925 -0.000000774 -0.000002280 4 6 0.000005822 0.000001780 -0.000004450 5 6 0.000004325 0.000002292 -0.000000038 6 6 -0.000003691 0.000002029 0.000007608 7 6 -0.000004413 0.000002789 -0.000006819 8 1 -0.000001318 -0.000003673 0.000000795 9 6 0.000002167 -0.000004652 -0.000004432 10 7 -0.000001826 0.000001428 -0.000003982 11 6 0.000001165 0.000001412 0.000004341 12 6 0.000003925 -0.000003350 0.000005921 13 1 -0.000000312 -0.000000308 0.000004596 14 1 0.000001488 -0.000004000 0.000004140 15 1 0.000002338 -0.000002486 0.000007160 16 1 0.000002993 -0.000000336 0.000003723 17 1 0.000000157 0.000000415 0.000003465 18 6 -0.000003487 -0.000002513 0.000000176 19 6 -0.000000287 0.000003740 0.000001147 20 1 -0.000001892 0.000001233 -0.000002820 21 1 0.000000488 0.000001496 0.000000338 22 1 0.000002747 0.000001630 -0.000001382 23 1 -0.000000888 0.000000701 -0.000000349 24 1 -0.000001512 0.000000701 0.000000042 25 8 0.000006018 -0.000002321 0.000009059 26 1 0.000001302 0.000003737 -0.000000417 27 1 0.000002161 0.000004567 -0.000003551 28 1 -0.000000179 0.000002338 -0.000005226 29 1 -0.000001440 -0.000002078 -0.000001830 30 1 -0.000006169 -0.000002948 -0.000001144 31 1 -0.000004206 0.000000627 -0.000005237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009059 RMS 0.000003324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010196 RMS 0.000002217 Search for a local minimum. Step number 21 out of a maximum of 163 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 5.14D-07 DEPred=-1.19D-08 R=-4.32D+01 Trust test=-4.32D+01 RLast= 2.54D-03 DXMaxT set to 5.00D-02 ITU= -1 1 1 1 -1 1 1 1 0 -1 1 -1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00090 0.00145 0.00190 0.00371 0.00425 Eigenvalues --- 0.00568 0.00958 0.01474 0.01548 0.01787 Eigenvalues --- 0.02062 0.02101 0.02118 0.02140 0.02164 Eigenvalues --- 0.02300 0.02565 0.04124 0.04405 0.04667 Eigenvalues --- 0.05171 0.05385 0.05453 0.05629 0.05728 Eigenvalues --- 0.05818 0.07006 0.07248 0.09323 0.09760 Eigenvalues --- 0.10558 0.12998 0.13626 0.15057 0.15721 Eigenvalues --- 0.15804 0.15897 0.15982 0.16000 0.16005 Eigenvalues --- 0.16026 0.16084 0.16180 0.16785 0.17050 Eigenvalues --- 0.18195 0.21933 0.21943 0.22668 0.23502 Eigenvalues --- 0.23631 0.23845 0.25066 0.25259 0.27107 Eigenvalues --- 0.29439 0.29543 0.30978 0.31164 0.33117 Eigenvalues --- 0.33895 0.34005 0.34082 0.34109 0.34140 Eigenvalues --- 0.34164 0.34246 0.34262 0.34305 0.34460 Eigenvalues --- 0.34840 0.34935 0.35044 0.35083 0.35202 Eigenvalues --- 0.35321 0.35842 0.36709 0.41055 0.41690 Eigenvalues --- 0.42463 0.44616 0.46114 0.46188 0.47911 Eigenvalues --- 0.57581 0.89009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.82716304D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.72162 0.06685 0.07563 0.07643 0.05947 Iteration 1 RMS(Cart)= 0.00031785 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84161 0.00000 0.00000 0.00001 0.00002 2.84163 R2 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R3 2.05736 0.00000 0.00000 0.00000 0.00000 2.05737 R4 2.05896 0.00000 0.00000 0.00000 0.00001 2.05896 R5 2.63252 0.00001 0.00000 0.00003 0.00002 2.63255 R6 2.62629 0.00000 0.00001 0.00000 0.00001 2.62630 R7 2.61936 0.00000 0.00001 0.00000 0.00000 2.61936 R8 2.04702 0.00000 0.00000 0.00000 0.00001 2.04702 R9 2.62134 0.00001 0.00000 0.00002 0.00002 2.62136 R10 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R11 2.62279 0.00001 0.00001 0.00000 0.00001 2.62280 R12 2.04395 0.00000 0.00000 0.00000 0.00001 2.04395 R13 2.62802 0.00001 0.00000 0.00002 0.00002 2.62804 R14 2.83885 0.00000 0.00000 0.00001 0.00001 2.83886 R15 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R16 2.57847 0.00001 0.00001 0.00002 0.00003 2.57850 R17 2.30316 0.00001 0.00000 0.00001 0.00001 2.30317 R18 2.76622 0.00000 0.00001 0.00001 0.00002 2.76624 R19 2.75710 0.00001 0.00000 0.00003 0.00003 2.75713 R20 2.87376 0.00000 0.00000 0.00002 0.00002 2.87378 R21 2.05987 0.00000 0.00000 0.00001 0.00001 2.05988 R22 2.05927 0.00000 0.00000 0.00001 0.00001 2.05928 R23 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R24 2.05655 0.00000 0.00000 0.00000 0.00001 2.05656 R25 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R26 2.87900 0.00001 0.00001 0.00001 0.00002 2.87902 R27 2.05078 0.00000 0.00000 0.00001 0.00001 2.05079 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.05953 0.00000 0.00000 0.00001 0.00001 2.05954 R30 2.06016 0.00000 0.00000 0.00001 0.00001 2.06017 R31 2.06087 0.00000 0.00000 0.00000 0.00001 2.06088 A1 1.93069 0.00000 0.00000 0.00000 0.00000 1.93068 A2 1.94265 0.00000 0.00001 -0.00001 0.00000 1.94266 A3 1.93894 0.00000 -0.00001 0.00002 0.00000 1.93894 A4 1.88106 0.00000 0.00001 0.00000 0.00001 1.88107 A5 1.87619 0.00000 0.00000 0.00000 0.00000 1.87618 A6 1.89191 0.00000 0.00000 0.00000 0.00000 1.89191 A7 2.10616 0.00000 0.00000 -0.00001 -0.00001 2.10615 A8 2.11167 0.00000 -0.00001 0.00002 0.00001 2.11168 A9 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 A10 2.11027 0.00000 0.00000 0.00001 0.00000 2.11027 A11 2.08150 0.00000 0.00000 -0.00001 -0.00001 2.08149 A12 2.09139 0.00000 0.00000 0.00001 0.00000 2.09139 A13 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A14 2.09321 0.00000 0.00000 0.00001 0.00001 2.09322 A15 2.09218 0.00000 0.00000 0.00000 -0.00001 2.09218 A16 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A17 2.11408 0.00000 0.00000 0.00000 -0.00001 2.11408 A18 2.08171 0.00000 0.00000 0.00001 0.00000 2.08171 A19 2.09127 0.00000 -0.00001 0.00000 0.00000 2.09127 A20 2.06593 0.00000 0.00000 0.00001 0.00000 2.06593 A21 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A22 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A23 2.08577 0.00000 -0.00001 0.00002 0.00001 2.08578 A24 2.08329 0.00000 0.00001 -0.00002 -0.00001 2.08328 A25 2.06531 0.00000 -0.00001 -0.00001 -0.00002 2.06529 A26 2.08857 0.00000 -0.00001 0.00001 0.00000 2.08857 A27 2.12900 0.00000 0.00001 0.00000 0.00002 2.12902 A28 2.02791 0.00000 -0.00001 -0.00002 -0.00002 2.02789 A29 2.15767 0.00000 -0.00004 -0.00006 -0.00010 2.15757 A30 2.04288 0.00000 0.00000 -0.00001 -0.00001 2.04287 A31 1.94815 0.00000 -0.00002 0.00006 0.00004 1.94819 A32 1.90188 0.00000 0.00000 0.00003 0.00003 1.90191 A33 1.87588 0.00000 0.00001 -0.00004 -0.00003 1.87585 A34 1.91905 0.00000 -0.00001 0.00000 -0.00001 1.91904 A35 1.92944 0.00000 0.00001 -0.00003 -0.00002 1.92943 A36 1.88789 0.00000 0.00001 -0.00002 -0.00001 1.88788 A37 1.93134 0.00000 0.00000 -0.00002 -0.00001 1.93133 A38 1.91519 0.00000 -0.00002 0.00005 0.00003 1.91522 A39 1.92890 0.00000 0.00002 -0.00003 -0.00001 1.92889 A40 1.90058 0.00000 0.00000 0.00000 0.00001 1.90058 A41 1.89311 0.00000 0.00000 -0.00001 0.00000 1.89310 A42 1.89400 0.00000 -0.00001 0.00001 0.00000 1.89400 A43 1.95920 0.00000 -0.00001 0.00003 0.00002 1.95922 A44 1.91149 0.00000 0.00000 0.00001 0.00000 1.91150 A45 1.87674 0.00000 0.00003 -0.00003 -0.00001 1.87673 A46 1.91532 0.00000 0.00000 0.00001 0.00001 1.91533 A47 1.93057 0.00000 -0.00001 -0.00001 -0.00001 1.93055 A48 1.86795 0.00000 0.00000 -0.00001 -0.00002 1.86794 A49 1.93285 0.00000 0.00001 0.00000 0.00001 1.93285 A50 1.93915 0.00000 -0.00001 0.00000 -0.00001 1.93915 A51 1.91867 0.00000 0.00000 0.00001 0.00001 1.91868 A52 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A53 1.89335 0.00000 0.00001 -0.00002 -0.00001 1.89334 A54 1.88879 0.00000 0.00000 0.00000 0.00000 1.88879 D1 1.38408 0.00000 0.00015 -0.00041 -0.00026 1.38382 D2 -1.73563 0.00000 0.00015 -0.00041 -0.00025 -1.73588 D3 -2.80829 0.00000 0.00017 -0.00042 -0.00025 -2.80854 D4 0.35518 0.00000 0.00017 -0.00042 -0.00025 0.35493 D5 -0.69818 0.00000 0.00016 -0.00042 -0.00025 -0.69844 D6 2.46529 0.00000 0.00017 -0.00041 -0.00025 2.46504 D7 -3.09686 0.00000 -0.00001 0.00002 0.00001 -3.09685 D8 0.03567 0.00000 0.00001 0.00000 0.00001 0.03568 D9 0.02343 0.00000 -0.00001 0.00002 0.00000 0.02343 D10 -3.12723 0.00000 0.00000 0.00000 0.00000 -3.12723 D11 3.10279 0.00000 0.00000 -0.00003 -0.00003 3.10276 D12 -0.02168 0.00000 0.00003 -0.00004 -0.00001 -0.02169 D13 -0.01743 0.00000 0.00001 -0.00003 -0.00002 -0.01745 D14 3.14129 0.00000 0.00004 -0.00004 -0.00001 3.14129 D15 -0.00166 0.00000 0.00000 0.00001 0.00001 -0.00164 D16 3.13058 0.00000 0.00001 0.00000 0.00001 3.13059 D17 -3.13413 0.00000 -0.00001 0.00003 0.00001 -3.13412 D18 -0.00189 0.00000 -0.00001 0.00001 0.00001 -0.00189 D19 -0.02652 0.00000 0.00001 -0.00002 -0.00001 -0.02653 D20 3.10251 0.00000 0.00001 0.00000 0.00001 3.10251 D21 3.12442 0.00000 0.00001 -0.00001 -0.00001 3.12442 D22 -0.02973 0.00000 0.00000 0.00001 0.00001 -0.02972 D23 0.03237 0.00000 -0.00001 0.00001 0.00000 0.03236 D24 3.08803 0.00000 -0.00004 0.00007 0.00003 3.08805 D25 -3.09689 0.00000 -0.00001 -0.00001 -0.00002 -3.09691 D26 -0.04123 0.00000 -0.00004 0.00005 0.00001 -0.04123 D27 -0.01033 0.00000 0.00000 0.00002 0.00002 -0.01030 D28 3.11416 0.00000 -0.00002 0.00003 0.00001 3.11417 D29 -3.06311 0.00000 0.00003 -0.00004 -0.00001 -3.06312 D30 0.06137 0.00000 0.00001 -0.00003 -0.00003 0.06135 D31 2.26075 0.00000 -0.00001 -0.00014 -0.00015 2.26060 D32 -0.90677 0.00000 -0.00002 -0.00007 -0.00010 -0.90687 D33 -0.96840 -0.00001 -0.00004 -0.00008 -0.00012 -0.96852 D34 2.14726 0.00000 -0.00005 -0.00001 -0.00006 2.14720 D35 3.11127 0.00000 0.00002 0.00006 0.00009 3.11136 D36 -0.39085 0.00000 -0.00015 -0.00019 -0.00033 -0.39118 D37 -0.00377 0.00000 0.00004 -0.00001 0.00003 -0.00373 D38 2.77730 -0.00001 -0.00013 -0.00026 -0.00039 2.77691 D39 -1.40183 0.00000 -0.00001 0.00007 0.00006 -1.40177 D40 0.72097 0.00000 -0.00003 0.00012 0.00009 0.72106 D41 2.76292 0.00000 -0.00002 0.00010 0.00008 2.76300 D42 2.07587 0.00000 0.00016 0.00031 0.00047 2.07634 D43 -2.08451 0.00000 0.00013 0.00037 0.00050 -2.08401 D44 -0.04256 0.00000 0.00015 0.00034 0.00049 -0.04207 D45 -1.45293 0.00000 0.00019 0.00022 0.00041 -1.45252 D46 0.67912 0.00000 0.00018 0.00026 0.00044 0.67955 D47 2.70303 0.00000 0.00019 0.00023 0.00042 2.70344 D48 1.32530 0.00000 0.00002 -0.00004 -0.00002 1.32528 D49 -2.82584 0.00000 0.00001 0.00000 0.00001 -2.82583 D50 -0.80193 0.00000 0.00002 -0.00002 -0.00001 -0.80194 D51 -1.04225 0.00000 0.00005 -0.00018 -0.00013 -1.04238 D52 1.05551 0.00000 0.00004 -0.00015 -0.00011 1.05540 D53 -3.13960 0.00000 0.00003 -0.00013 -0.00010 -3.13970 D54 3.12809 0.00000 0.00006 -0.00025 -0.00018 3.12791 D55 -1.05733 0.00000 0.00006 -0.00022 -0.00016 -1.05750 D56 1.03074 0.00000 0.00005 -0.00020 -0.00016 1.03058 D57 1.04481 0.00000 0.00005 -0.00021 -0.00015 1.04466 D58 -3.14061 0.00000 0.00005 -0.00018 -0.00013 -3.14075 D59 -1.05254 0.00000 0.00003 -0.00016 -0.00013 -1.05267 D60 -3.08684 0.00000 0.00005 -0.00002 0.00004 -3.08680 D61 -0.98594 0.00000 0.00005 -0.00002 0.00004 -0.98590 D62 1.10437 0.00000 0.00004 0.00000 0.00004 1.10441 D63 1.06647 0.00000 0.00007 -0.00006 0.00001 1.06648 D64 -3.11581 0.00000 0.00007 -0.00006 0.00001 -3.11580 D65 -1.02550 0.00000 0.00006 -0.00004 0.00001 -1.02549 D66 -0.99060 0.00000 0.00008 -0.00004 0.00003 -0.99057 D67 1.11030 0.00000 0.00008 -0.00004 0.00003 1.11034 D68 -3.08257 0.00000 0.00006 -0.00003 0.00003 -3.08254 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001289 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-4.749980D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5037 -DE/DX = 0.0 ! ! R2 R(1,29) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3861 -DE/DX = 0.0 ! ! R8 R(3,28) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3872 -DE/DX = 0.0 ! ! R10 R(4,27) 1.0816 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3879 -DE/DX = 0.0 ! ! R12 R(5,26) 1.0816 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3907 -DE/DX = 0.0 ! ! R14 R(6,9) 1.5023 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0845 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3645 -DE/DX = 0.0 ! ! R17 R(9,25) 1.2188 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4638 -DE/DX = 0.0 ! ! R19 R(10,18) 1.459 -DE/DX = 0.0 ! ! R20 R(11,12) 1.5207 -DE/DX = 0.0 ! ! R21 R(11,16) 1.09 -DE/DX = 0.0 ! ! R22 R(11,17) 1.0897 -DE/DX = 0.0 ! ! R23 R(12,13) 1.0903 -DE/DX = 0.0 ! ! R24 R(12,14) 1.0883 -DE/DX = 0.0 ! ! R25 R(12,15) 1.0899 -DE/DX = 0.0 ! ! R26 R(18,19) 1.5235 -DE/DX = 0.0 ! ! R27 R(18,23) 1.0852 -DE/DX = 0.0 ! ! R28 R(18,24) 1.0912 -DE/DX = 0.0 ! ! R29 R(19,20) 1.0899 -DE/DX = 0.0 ! ! R30 R(19,21) 1.0902 -DE/DX = 0.0 ! ! R31 R(19,22) 1.0906 -DE/DX = 0.0 ! ! A1 A(2,1,29) 110.6203 -DE/DX = 0.0 ! ! A2 A(2,1,30) 111.3059 -DE/DX = 0.0 ! ! A3 A(2,1,31) 111.093 -DE/DX = 0.0 ! ! A4 A(29,1,30) 107.777 -DE/DX = 0.0 ! ! A5 A(29,1,31) 107.4977 -DE/DX = 0.0 ! ! A6 A(30,1,31) 108.3987 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6738 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9898 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.3249 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9094 -DE/DX = 0.0 ! ! A11 A(2,3,28) 119.2609 -DE/DX = 0.0 ! ! A12 A(4,3,28) 119.8277 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1924 -DE/DX = 0.0 ! ! A14 A(3,4,27) 119.932 -DE/DX = 0.0 ! ! A15 A(5,4,27) 119.8734 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5951 -DE/DX = 0.0 ! ! A17 A(4,5,26) 121.128 -DE/DX = 0.0 ! ! A18 A(6,5,26) 119.273 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.8211 -DE/DX = 0.0 ! ! A20 A(5,6,9) 118.369 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.6201 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.1235 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5058 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3635 -DE/DX = 0.0 ! ! A25 A(6,9,10) 118.3335 -DE/DX = 0.0 ! ! A26 A(6,9,25) 119.6663 -DE/DX = 0.0 ! ! A27 A(10,9,25) 121.9828 -DE/DX = 0.0 ! ! A28 A(9,10,11) 116.1908 -DE/DX = 0.0 ! ! A29 A(9,10,18) 123.6253 -DE/DX = 0.0 ! ! A30 A(11,10,18) 117.0483 -DE/DX = 0.0 ! ! A31 A(10,11,12) 111.6208 -DE/DX = 0.0 ! ! A32 A(10,11,16) 108.9695 -DE/DX = 0.0 ! ! A33 A(10,11,17) 107.4799 -DE/DX = 0.0 ! ! A34 A(12,11,16) 109.9533 -DE/DX = 0.0 ! ! A35 A(12,11,17) 110.549 -DE/DX = 0.0 ! ! A36 A(16,11,17) 108.1678 -DE/DX = 0.0 ! ! A37 A(11,12,13) 110.6579 -DE/DX = 0.0 ! ! A38 A(11,12,14) 109.7324 -DE/DX = 0.0 ! ! A39 A(11,12,15) 110.5179 -DE/DX = 0.0 ! ! A40 A(13,12,14) 108.8949 -DE/DX = 0.0 ! ! A41 A(13,12,15) 108.4672 -DE/DX = 0.0 ! ! A42 A(14,12,15) 108.5185 -DE/DX = 0.0 ! ! A43 A(10,18,19) 112.2539 -DE/DX = 0.0 ! ! A44 A(10,18,23) 109.5204 -DE/DX = 0.0 ! ! A45 A(10,18,24) 107.529 -DE/DX = 0.0 ! ! A46 A(19,18,23) 109.7395 -DE/DX = 0.0 ! ! A47 A(19,18,24) 110.6133 -DE/DX = 0.0 ! ! A48 A(23,18,24) 107.0259 -DE/DX = 0.0 ! ! A49 A(18,19,20) 110.7439 -DE/DX = 0.0 ! ! A50 A(18,19,21) 111.1052 -DE/DX = 0.0 ! ! A51 A(18,19,22) 109.9317 -DE/DX = 0.0 ! ! A52 A(20,19,21) 108.2756 -DE/DX = 0.0 ! ! A53 A(20,19,22) 108.481 -DE/DX = 0.0 ! ! A54 A(21,19,22) 108.2197 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 79.3021 -DE/DX = 0.0 ! ! D2 D(29,1,2,7) -99.4443 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -160.9033 -DE/DX = 0.0 ! ! D4 D(30,1,2,7) 20.3503 -DE/DX = 0.0 ! ! D5 D(31,1,2,3) -40.003 -DE/DX = 0.0 ! ! D6 D(31,1,2,7) 141.2506 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.4369 -DE/DX = 0.0 ! ! D8 D(1,2,3,28) 2.0436 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 1.3423 -DE/DX = 0.0 ! ! D10 D(7,2,3,28) -179.1772 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 177.7766 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.2419 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.9986 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.9829 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0948 -DE/DX = 0.0 ! ! D16 D(2,3,4,27) 179.3691 -DE/DX = 0.0 ! ! D17 D(28,3,4,5) -179.5724 -DE/DX = 0.0 ! ! D18 D(28,3,4,27) -0.1084 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -1.5194 -DE/DX = 0.0 ! ! D20 D(3,4,5,26) 177.7606 -DE/DX = 0.0 ! ! D21 D(27,4,5,6) 179.0164 -DE/DX = 0.0 ! ! D22 D(27,4,5,26) -1.7037 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 1.8546 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 176.9308 -DE/DX = 0.0 ! ! D25 D(26,5,6,7) -177.4388 -DE/DX = 0.0 ! ! D26 D(26,5,6,9) -2.3626 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.5917 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 178.4282 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -175.5035 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 3.5164 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 129.5313 -DE/DX = 0.0 ! ! D32 D(5,6,9,25) -51.9541 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) -55.4855 -DE/DX = 0.0 ! ! D34 D(7,6,9,25) 123.0291 -DE/DX = 0.0 ! ! D35 D(6,9,10,11) 178.2626 -DE/DX = 0.0 ! ! D36 D(6,9,10,18) -22.3942 -DE/DX = 0.0 ! ! D37 D(25,9,10,11) -0.2158 -DE/DX = 0.0 ! ! D38 D(25,9,10,18) 159.1275 -DE/DX = 0.0 ! ! D39 D(9,10,11,12) -80.319 -DE/DX = 0.0 ! ! D40 D(9,10,11,16) 41.3087 -DE/DX = 0.0 ! ! D41 D(9,10,11,17) 158.3039 -DE/DX = 0.0 ! ! D42 D(18,10,11,12) 118.9386 -DE/DX = 0.0 ! ! D43 D(18,10,11,16) -119.4337 -DE/DX = 0.0 ! ! D44 D(18,10,11,17) -2.4385 -DE/DX = 0.0 ! ! D45 D(9,10,18,19) -83.2467 -DE/DX = 0.0 ! ! D46 D(9,10,18,23) 38.9106 -DE/DX = 0.0 ! ! D47 D(9,10,18,24) 154.872 -DE/DX = 0.0 ! ! D48 D(11,10,18,19) 75.9338 -DE/DX = 0.0 ! ! D49 D(11,10,18,23) -161.9089 -DE/DX = 0.0 ! ! D50 D(11,10,18,24) -45.9474 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -59.7165 -DE/DX = 0.0 ! ! D52 D(10,11,12,14) 60.4763 -DE/DX = 0.0 ! ! D53 D(10,11,12,15) -179.8858 -DE/DX = 0.0 ! ! D54 D(16,11,12,13) 179.2266 -DE/DX = 0.0 ! ! D55 D(16,11,12,14) -60.5806 -DE/DX = 0.0 ! ! D56 D(16,11,12,15) 59.0572 -DE/DX = 0.0 ! ! D57 D(17,11,12,13) 59.8632 -DE/DX = 0.0 ! ! D58 D(17,11,12,14) -179.9439 -DE/DX = 0.0 ! ! D59 D(17,11,12,15) -60.3061 -DE/DX = 0.0 ! ! D60 D(10,18,19,20) -176.8629 -DE/DX = 0.0 ! ! D61 D(10,18,19,21) -56.4902 -DE/DX = 0.0 ! ! D62 D(10,18,19,22) 63.2758 -DE/DX = 0.0 ! ! D63 D(23,18,19,20) 61.1044 -DE/DX = 0.0 ! ! D64 D(23,18,19,21) -178.523 -DE/DX = 0.0 ! ! D65 D(23,18,19,22) -58.757 -DE/DX = 0.0 ! ! D66 D(24,18,19,20) -56.7569 -DE/DX = 0.0 ! ! D67 D(24,18,19,21) 63.6157 -DE/DX = 0.0 ! ! D68 D(24,18,19,22) -176.6183 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014926 -0.014555 0.018230 2 6 0 -0.032389 0.008429 1.521670 3 6 0 1.157064 0.049356 2.245666 4 6 0 1.148608 0.017524 3.631380 5 6 0 -0.053302 -0.054055 4.320204 6 6 0 -1.248393 -0.061635 3.614493 7 6 0 -1.230709 -0.036575 2.224143 8 1 0 -2.168083 -0.068616 1.679748 9 6 0 -2.530406 -0.210430 4.383305 10 7 0 -3.534800 0.682282 4.146597 11 6 0 -4.776578 0.470328 4.892136 12 6 0 -5.634587 -0.611882 4.255534 13 1 0 -5.898111 -0.341741 3.232623 14 1 0 -5.088507 -1.553141 4.241915 15 1 0 -6.554207 -0.753400 4.823045 16 1 0 -4.531407 0.195205 5.917991 17 1 0 -5.311594 1.419427 4.913505 18 6 0 -3.319281 2.009469 3.580208 19 6 0 -2.909449 3.027969 4.636501 20 1 0 -2.808851 4.020349 4.197353 21 1 0 -3.647337 3.081653 5.437222 22 1 0 -1.951471 2.744824 5.074042 23 1 0 -2.558132 1.955199 2.808569 24 1 0 -4.247144 2.313508 3.092944 25 8 0 -2.656893 -1.130000 5.173127 26 1 0 -0.076210 -0.115842 5.399803 27 1 0 2.082021 0.039806 4.177450 28 1 0 2.099352 0.098270 1.713595 29 1 0 0.204086 -1.018930 -0.348292 30 1 0 -0.976718 0.287047 -0.393204 31 1 0 0.751740 0.652176 -0.375240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503717 0.000000 3 C 2.517760 1.393071 0.000000 4 C 3.796009 2.417791 1.386104 0.000000 5 C 4.302326 2.799309 2.404035 1.387151 0.000000 6 C 3.802205 2.421463 2.769879 2.398366 1.387922 7 C 2.518862 1.389771 2.389416 2.764848 2.404176 8 H 2.720230 2.142921 3.375024 3.849249 3.382974 9 C 5.041814 3.804858 4.270178 3.761980 2.482837 10 N 5.469781 4.428453 5.101737 4.758325 3.562746 11 C 6.831062 5.837870 6.510694 6.074732 4.786588 12 C 7.063437 6.264457 7.113602 6.840867 5.609466 13 H 6.712023 6.120186 7.134602 7.067130 5.952092 14 H 6.778495 5.950005 6.749827 6.460754 5.254206 15 H 8.148272 7.349392 8.170128 7.832479 6.557720 16 H 7.433019 6.293146 6.772440 6.125579 4.761143 17 H 7.353551 6.431599 7.130077 6.733750 5.492977 18 C 5.263375 4.364103 5.065640 4.892084 3.933490 19 C 6.242086 5.205504 5.578956 5.151783 4.213846 20 H 6.446048 5.564488 5.941915 5.657244 4.920255 21 H 7.221245 6.151756 6.516373 5.970849 4.898723 22 H 6.076645 4.877508 4.992820 4.373777 3.464829 23 H 4.258383 3.438808 4.213286 4.262807 3.549129 24 H 5.725855 5.054350 5.920282 5.888599 4.969893 25 O 5.898913 4.638662 4.950473 4.263289 2.943438 26 H 5.382875 3.880372 3.390699 2.155293 1.081609 27 H 4.658246 3.394832 2.141827 1.081642 2.142146 28 H 2.712409 2.142248 1.083235 2.142039 3.384011 29 H 1.091364 2.146659 2.962773 4.219496 4.774106 30 H 1.088709 2.153167 3.401935 4.559268 4.815108 31 H 1.089552 2.151171 2.719711 4.075940 4.816019 6 7 8 9 10 6 C 0.000000 7 C 1.390688 0.000000 8 H 2.142222 1.084464 0.000000 9 C 1.502255 2.526147 2.731411 0.000000 10 N 2.462561 3.085680 2.918408 1.364468 0.000000 11 C 3.789914 4.466355 4.173026 2.401589 1.463819 12 C 4.466812 4.883818 4.352753 3.132640 2.468975 13 H 4.673774 4.784852 4.049584 3.561285 2.732986 14 H 4.167100 4.610205 4.159013 2.892533 2.724006 15 H 5.485508 5.967224 5.439423 4.084012 3.411097 16 H 4.018738 4.959117 4.859794 2.554174 2.090049 17 H 4.515594 5.099631 4.749012 3.266888 2.070877 18 C 2.929031 3.222940 3.042275 2.489024 1.458996 19 C 3.653664 4.246065 4.345210 3.270323 2.476553 20 H 4.408781 4.779407 4.844435 4.244008 3.416470 21 H 4.354025 5.087958 5.121620 3.632642 2.726785 22 H 3.240496 4.046925 4.414022 3.089629 2.760645 23 H 2.536247 2.463894 2.349937 2.677781 2.089142 24 H 3.860807 3.921300 3.463255 3.313983 2.068458 25 O 2.356824 3.453417 3.683635 1.218781 2.260276 26 H 2.136419 3.379936 4.268134 2.658062 3.764222 27 H 3.379181 3.846482 4.930888 4.623795 5.653530 28 H 3.853099 3.371668 4.270831 5.353252 6.164757 29 H 4.327791 3.105009 3.262396 5.524412 6.089123 30 H 4.032000 2.649481 2.417226 5.047422 5.225877 31 H 4.519737 3.340849 3.642510 5.844683 6.230757 11 12 13 14 15 11 C 0.000000 12 C 1.520731 0.000000 13 H 2.161313 1.090306 0.000000 14 H 2.148142 1.088282 1.772462 0.000000 15 H 2.159223 1.089860 1.769001 1.767929 0.000000 16 H 1.090037 2.152246 3.060620 2.485217 2.488067 17 H 1.089719 2.159507 2.504212 3.055644 2.504685 18 C 2.492754 3.562049 3.507046 4.032395 4.432023 19 C 3.176955 4.562897 4.717830 5.088277 5.255264 20 H 4.117927 5.426393 5.431580 6.021844 6.099824 21 H 2.896777 4.357494 4.652511 4.998704 4.851260 22 H 3.631480 5.050027 5.337946 5.385715 5.786686 23 H 3.386383 4.260069 4.075686 4.556943 5.230987 24 H 2.629582 3.440134 3.129784 4.120558 4.209716 25 O 2.670781 3.158653 3.859068 2.637982 3.931086 26 H 4.763904 5.696575 6.216288 5.341316 6.534797 27 H 6.909161 7.744472 8.044923 7.345618 8.696574 28 H 7.584192 8.171878 8.152329 7.796466 9.234614 29 H 7.381531 7.446543 7.107627 7.026160 8.513974 30 H 6.512093 6.641881 6.145089 6.463547 7.707150 31 H 7.638103 7.989185 7.630535 7.764665 9.076049 16 17 18 19 20 16 H 0.000000 17 H 1.765334 0.000000 18 C 3.197817 2.468834 0.000000 19 C 3.506781 2.904211 1.523502 0.000000 20 H 4.534260 3.679863 2.164497 1.089857 0.000000 21 H 3.056844 2.409777 2.169262 1.090190 1.766772 22 H 3.724093 3.615643 2.154806 1.090567 1.769364 23 H 4.081653 3.507044 1.085227 2.148393 2.501285 24 H 3.542443 2.290606 1.091236 2.163897 2.490324 25 O 2.413460 3.689773 3.582236 4.200055 5.244170 26 H 4.496003 5.477480 4.283151 4.300398 5.101107 27 H 6.840399 7.557161 5.780167 5.835634 6.306009 28 H 7.851961 8.179670 6.041399 6.497276 6.755902 29 H 7.947661 8.003426 6.084277 7.135801 7.425296 30 H 7.243993 6.945113 4.923651 6.045332 6.194148 31 H 8.229533 8.082296 5.836182 6.645769 6.703059 21 22 23 24 25 21 H 0.000000 22 H 1.766724 0.000000 23 H 3.060242 2.474654 0.000000 24 H 2.538790 3.062825 1.749862 0.000000 25 O 4.334598 3.939758 3.888360 4.325946 0.000000 26 H 4.793571 3.436005 4.142903 5.349770 2.782054 27 H 6.607980 4.938629 5.203229 6.812064 4.981679 28 H 7.469297 5.891182 5.132184 6.862062 6.008234 29 H 8.069722 6.943629 5.142088 6.539167 6.219615 30 H 6.995419 6.073022 3.941441 5.191865 5.984568 31 H 7.683680 6.432822 4.773862 6.306914 6.751245 26 27 28 29 30 26 H 0.000000 27 H 2.485224 0.000000 28 H 4.285679 2.464610 0.000000 29 H 5.825353 5.012974 3.015219 0.000000 30 H 5.876408 5.505261 3.733155 1.761219 0.000000 31 H 5.884427 4.782430 2.546783 1.758763 1.766694 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.402220 -2.072245 -0.113770 2 6 0 -2.654649 -0.767522 -0.113328 3 6 0 -3.332436 0.439845 0.040023 4 6 0 -2.655167 1.648124 -0.011510 5 6 0 -1.283359 1.670746 -0.216005 6 6 0 -0.588569 0.475360 -0.337022 7 6 0 -1.276761 -0.732244 -0.291209 8 1 0 -0.729888 -1.660873 -0.412208 9 6 0 0.884212 0.532039 -0.627666 10 7 0 1.728179 -0.195388 0.159952 11 6 0 3.148593 -0.137153 -0.189043 12 6 0 3.480169 -1.067885 -1.345078 13 1 0 3.238441 -2.099887 -1.089529 14 1 0 2.908103 -0.779391 -2.224776 15 1 0 4.541049 -1.011895 -1.588379 16 1 0 3.407214 0.888724 -0.451478 17 1 0 3.715570 -0.413813 0.699487 18 6 0 1.394217 -0.636654 1.509924 19 6 0 1.649677 0.446250 2.550654 20 1 0 1.444974 0.073302 3.554045 21 1 0 2.684815 0.786653 2.517026 22 1 0 1.002527 1.303485 2.361763 23 1 0 0.352940 -0.940349 1.544967 24 1 0 1.993077 -1.523559 1.723381 25 8 0 1.288761 1.196173 -1.566118 26 1 0 -0.745102 2.605614 -0.294623 27 1 0 -3.198729 2.576672 0.099351 28 1 0 -4.404753 0.429342 0.193072 29 1 0 -3.867637 -2.248214 -1.085108 30 1 0 -2.737292 -2.909213 0.092726 31 1 0 -4.194896 -2.070231 0.633749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1296774 0.4050685 0.3986152 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.58264 -14.77071 -10.63610 -10.57803 -10.56702 Alpha occ. eigenvalues -- -10.55624 -10.55333 -10.54659 -10.54570 -10.54388 Alpha occ. eigenvalues -- -10.54368 -10.53820 -10.53408 -10.52162 -1.15862 Alpha occ. eigenvalues -- -1.04505 -0.97363 -0.88414 -0.87295 -0.86048 Alpha occ. eigenvalues -- -0.83224 -0.78472 -0.74286 -0.73007 -0.69958 Alpha occ. eigenvalues -- -0.67452 -0.61386 -0.59686 -0.57099 -0.56383 Alpha occ. eigenvalues -- -0.54515 -0.52238 -0.51505 -0.50481 -0.49904 Alpha occ. eigenvalues -- -0.49445 -0.47857 -0.47474 -0.46626 -0.45807 Alpha occ. eigenvalues -- -0.44830 -0.43568 -0.43198 -0.42656 -0.42148 Alpha occ. eigenvalues -- -0.41147 -0.40437 -0.40064 -0.33078 -0.30976 Alpha occ. eigenvalues -- -0.30135 -0.29798 Alpha virt. eigenvalues -- 0.00482 0.02073 0.05671 0.07059 0.07659 Alpha virt. eigenvalues -- 0.08541 0.09216 0.09984 0.11123 0.12470 Alpha virt. eigenvalues -- 0.12672 0.13501 0.13747 0.13945 0.14835 Alpha virt. eigenvalues -- 0.15468 0.16087 0.16749 0.17248 0.17705 Alpha virt. eigenvalues -- 0.18855 0.19138 0.20210 0.22086 0.22815 Alpha virt. eigenvalues -- 0.24418 0.25232 0.26169 0.26451 0.27461 Alpha virt. eigenvalues -- 0.28328 0.29253 0.30242 0.30960 0.31820 Alpha virt. eigenvalues -- 0.32470 0.32798 0.33246 0.33802 0.34972 Alpha virt. eigenvalues -- 0.35285 0.35862 0.36378 0.37839 0.38845 Alpha virt. eigenvalues -- 0.38942 0.39961 0.40580 0.41700 0.42589 Alpha virt. eigenvalues -- 0.42932 0.43709 0.44084 0.45144 0.45474 Alpha virt. eigenvalues -- 0.46303 0.46786 0.47256 0.47461 0.47946 Alpha virt. eigenvalues -- 0.48169 0.48488 0.48892 0.49349 0.50104 Alpha virt. eigenvalues -- 0.50431 0.51106 0.51453 0.51967 0.52141 Alpha virt. eigenvalues -- 0.52722 0.53041 0.53911 0.54251 0.54775 Alpha virt. eigenvalues -- 0.55565 0.56330 0.56521 0.57564 0.59804 Alpha virt. eigenvalues -- 0.60192 0.61277 0.61357 0.62609 0.62871 Alpha virt. eigenvalues -- 0.63871 0.65364 0.66300 0.67353 0.67998 Alpha virt. eigenvalues -- 0.69620 0.70453 0.70929 0.72323 0.72814 Alpha virt. eigenvalues -- 0.73454 0.73847 0.74178 0.75776 0.77405 Alpha virt. eigenvalues -- 0.78081 0.79235 0.79863 0.80236 0.82429 Alpha virt. eigenvalues -- 0.83436 0.83585 0.84596 0.85303 0.86529 Alpha virt. eigenvalues -- 0.87056 0.87392 0.89087 0.90412 0.90847 Alpha virt. eigenvalues -- 0.91607 0.92211 0.92594 0.93531 0.94939 Alpha virt. eigenvalues -- 0.96370 0.98026 0.98662 0.99543 0.99893 Alpha virt. eigenvalues -- 1.00797 1.01331 1.02005 1.03127 1.03518 Alpha virt. eigenvalues -- 1.03664 1.04612 1.05889 1.06188 1.07243 Alpha virt. eigenvalues -- 1.08047 1.08610 1.09215 1.10086 1.10661 Alpha virt. eigenvalues -- 1.10986 1.11974 1.12645 1.13189 1.13350 Alpha virt. eigenvalues -- 1.14685 1.16154 1.16823 1.17502 1.18947 Alpha virt. eigenvalues -- 1.19897 1.20141 1.20778 1.22260 1.22870 Alpha virt. eigenvalues -- 1.22972 1.23620 1.25256 1.25937 1.26631 Alpha virt. eigenvalues -- 1.27667 1.27780 1.28464 1.28735 1.30266 Alpha virt. eigenvalues -- 1.31503 1.32063 1.32624 1.33502 1.34326 Alpha virt. eigenvalues -- 1.34666 1.35000 1.35579 1.36026 1.37157 Alpha virt. eigenvalues -- 1.37887 1.38281 1.38958 1.39848 1.40742 Alpha virt. eigenvalues -- 1.42255 1.43040 1.43869 1.44621 1.45316 Alpha virt. eigenvalues -- 1.45543 1.46513 1.47566 1.48643 1.50158 Alpha virt. eigenvalues -- 1.50622 1.51997 1.52873 1.53261 1.53583 Alpha virt. eigenvalues -- 1.55216 1.56944 1.57809 1.58416 1.59007 Alpha virt. eigenvalues -- 1.59766 1.61514 1.62198 1.63703 1.64330 Alpha virt. eigenvalues -- 1.65320 1.66464 1.67336 1.68201 1.69515 Alpha virt. eigenvalues -- 1.71873 1.76332 1.78928 1.81220 1.83041 Alpha virt. eigenvalues -- 1.85316 1.87220 1.90900 1.94620 1.97423 Alpha virt. eigenvalues -- 1.99621 2.02467 2.05381 2.07685 2.10130 Alpha virt. eigenvalues -- 2.11143 2.14172 2.15409 2.18252 2.19830 Alpha virt. eigenvalues -- 2.22591 2.23466 2.25611 2.26126 2.27426 Alpha virt. eigenvalues -- 2.29189 2.29711 2.30326 2.32276 2.33559 Alpha virt. eigenvalues -- 2.36769 2.37271 2.38648 2.40302 2.40858 Alpha virt. eigenvalues -- 2.42813 2.43073 2.44538 2.45675 2.46344 Alpha virt. eigenvalues -- 2.46936 2.47629 2.48716 2.49487 2.50684 Alpha virt. eigenvalues -- 2.52039 2.52480 2.54229 2.56148 2.56555 Alpha virt. eigenvalues -- 2.57728 2.58084 2.58534 2.60041 2.61680 Alpha virt. eigenvalues -- 2.63451 2.64159 2.64815 2.65722 2.66306 Alpha virt. eigenvalues -- 2.67002 2.67544 2.69151 2.70493 2.71422 Alpha virt. eigenvalues -- 2.73301 2.74234 2.75208 2.76010 2.76748 Alpha virt. eigenvalues -- 2.77690 2.77856 2.78639 2.79893 2.81080 Alpha virt. eigenvalues -- 2.82057 2.82784 2.82972 2.83688 2.84885 Alpha virt. eigenvalues -- 2.85285 2.86200 2.86464 2.87389 2.88123 Alpha virt. eigenvalues -- 2.89606 2.89900 2.91108 2.91724 2.93103 Alpha virt. eigenvalues -- 2.93847 2.94029 2.95306 2.96381 2.97219 Alpha virt. eigenvalues -- 2.97661 2.98176 2.99563 2.99889 3.00843 Alpha virt. eigenvalues -- 3.01026 3.01580 3.02600 3.03192 3.03611 Alpha virt. eigenvalues -- 3.04941 3.05566 3.05940 3.06209 3.06577 Alpha virt. eigenvalues -- 3.07521 3.08053 3.08574 3.09285 3.09970 Alpha virt. eigenvalues -- 3.10454 3.11489 3.11839 3.12327 3.13003 Alpha virt. eigenvalues -- 3.13527 3.14480 3.14827 3.16101 3.16267 Alpha virt. eigenvalues -- 3.16956 3.18599 3.18782 3.19297 3.20847 Alpha virt. eigenvalues -- 3.21545 3.22495 3.22724 3.23994 3.24605 Alpha virt. eigenvalues -- 3.26795 3.27157 3.28160 3.28610 3.29383 Alpha virt. eigenvalues -- 3.30019 3.31098 3.32193 3.32828 3.33165 Alpha virt. eigenvalues -- 3.33967 3.34614 3.34719 3.35725 3.36478 Alpha virt. eigenvalues -- 3.37673 3.38915 3.39059 3.39591 3.40698 Alpha virt. eigenvalues -- 3.41197 3.41849 3.42627 3.43212 3.43816 Alpha virt. eigenvalues -- 3.44271 3.45268 3.45767 3.47513 3.47755 Alpha virt. eigenvalues -- 3.48826 3.49520 3.49835 3.51038 3.51803 Alpha virt. eigenvalues -- 3.53391 3.53953 3.54958 3.56590 3.57208 Alpha virt. eigenvalues -- 3.57402 3.58052 3.58655 3.60704 3.61255 Alpha virt. eigenvalues -- 3.63948 3.65646 3.66749 3.67132 3.68075 Alpha virt. eigenvalues -- 3.68271 3.69800 3.70497 3.71377 3.72844 Alpha virt. eigenvalues -- 3.74286 3.74599 3.75167 3.75902 3.77699 Alpha virt. eigenvalues -- 3.78572 3.78898 3.79673 3.80394 3.81287 Alpha virt. eigenvalues -- 3.81704 3.82200 3.83069 3.84002 3.84583 Alpha virt. eigenvalues -- 3.85038 3.85887 3.86925 3.87306 3.88331 Alpha virt. eigenvalues -- 3.89167 3.89513 3.90867 3.91116 3.92232 Alpha virt. eigenvalues -- 3.93152 3.94023 3.94371 3.95119 3.95983 Alpha virt. eigenvalues -- 3.96798 3.97756 3.99288 4.00390 4.00842 Alpha virt. eigenvalues -- 4.01202 4.02086 4.03141 4.03662 4.04367 Alpha virt. eigenvalues -- 4.05556 4.05735 4.06629 4.07272 4.07526 Alpha virt. eigenvalues -- 4.08573 4.10301 4.10544 4.11356 4.12384 Alpha virt. eigenvalues -- 4.12744 4.12948 4.14300 4.15112 4.16117 Alpha virt. eigenvalues -- 4.17630 4.18022 4.19869 4.20689 4.21172 Alpha virt. eigenvalues -- 4.22627 4.23928 4.24671 4.25127 4.26424 Alpha virt. eigenvalues -- 4.27531 4.28421 4.29221 4.30031 4.30921 Alpha virt. eigenvalues -- 4.31481 4.31717 4.33555 4.34196 4.34912 Alpha virt. eigenvalues -- 4.35678 4.38065 4.39379 4.41060 4.41717 Alpha virt. eigenvalues -- 4.44110 4.44895 4.46343 4.48069 4.48932 Alpha virt. eigenvalues -- 4.49728 4.51403 4.53380 4.54464 4.57674 Alpha virt. eigenvalues -- 4.59612 4.64769 4.66217 4.68885 4.70167 Alpha virt. eigenvalues -- 4.70385 4.70677 4.71744 4.72875 4.74458 Alpha virt. eigenvalues -- 4.77131 4.79465 4.79837 4.80588 4.81092 Alpha virt. eigenvalues -- 4.82056 4.83428 4.83975 4.84727 4.86214 Alpha virt. eigenvalues -- 4.87453 4.88328 4.89084 4.89963 4.91011 Alpha virt. eigenvalues -- 4.93300 4.93761 4.96150 4.96773 4.98388 Alpha virt. eigenvalues -- 4.98782 5.01335 5.03909 5.04460 5.05646 Alpha virt. eigenvalues -- 5.06942 5.08202 5.09925 5.10945 5.12565 Alpha virt. eigenvalues -- 5.14860 5.15688 5.17939 5.21322 5.22562 Alpha virt. eigenvalues -- 5.23323 5.23981 5.24720 5.25671 5.27759 Alpha virt. eigenvalues -- 5.28991 5.29189 5.29621 5.30572 5.31086 Alpha virt. eigenvalues -- 5.32043 5.32831 5.33393 5.34512 5.36857 Alpha virt. eigenvalues -- 5.38888 5.40763 5.41965 5.43478 5.44416 Alpha virt. eigenvalues -- 5.45615 5.46830 5.50075 5.50577 5.51971 Alpha virt. eigenvalues -- 5.57742 5.60459 5.62673 5.63711 5.69789 Alpha virt. eigenvalues -- 5.73086 5.75517 5.76468 5.77664 5.80107 Alpha virt. eigenvalues -- 5.80785 5.82503 5.82874 5.86767 5.90046 Alpha virt. eigenvalues -- 5.92010 5.94279 5.96802 5.97747 6.00499 Alpha virt. eigenvalues -- 6.04471 6.08425 6.20793 6.27574 6.35424 Alpha virt. eigenvalues -- 6.47482 6.59698 6.61742 6.83600 6.89285 Alpha virt. eigenvalues -- 7.07815 7.15279 8.81753 10.28872 11.86227 Alpha virt. eigenvalues -- 12.36729 12.69572 13.00071 13.01509 13.14902 Alpha virt. eigenvalues -- 13.50042 13.53412 13.60222 13.69420 13.90598 Alpha virt. eigenvalues -- 15.61239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939159 0.324726 -0.060697 0.004779 -0.000596 0.008458 2 C 0.324726 5.058009 0.465611 -0.061267 -0.027325 -0.083609 3 C -0.060697 0.465611 4.966549 0.495993 -0.047244 -0.037942 4 C 0.004779 -0.061267 0.495993 4.906929 0.492391 -0.061957 5 C -0.000596 -0.027325 -0.047244 0.492391 4.990908 0.366184 6 C 0.008458 -0.083609 -0.037942 -0.061957 0.366184 5.334705 7 C -0.062352 0.454733 -0.034138 -0.051373 -0.011326 0.384212 8 H -0.005297 -0.037801 0.006329 -0.001369 0.009698 -0.056239 9 C -0.000375 0.001151 0.000457 0.003727 -0.044021 0.330102 10 N 0.000005 0.001373 0.000157 -0.000486 0.007181 -0.094820 11 C 0.000000 -0.000027 -0.000005 0.000023 -0.000880 0.013151 12 C 0.000000 -0.000010 0.000000 0.000000 0.000117 -0.001347 13 H -0.000001 0.000009 0.000000 -0.000001 0.000012 -0.000090 14 H 0.000000 -0.000007 -0.000001 0.000003 -0.000135 0.001472 15 H 0.000000 0.000001 0.000000 0.000000 0.000004 0.000017 16 H 0.000000 0.000020 -0.000001 0.000002 0.000170 0.001809 17 H 0.000000 0.000004 0.000000 0.000001 -0.000005 0.000174 18 C 0.000134 -0.000307 -0.000349 0.000397 0.003321 0.009943 19 C -0.000005 0.000298 0.000046 -0.000134 -0.001270 -0.006321 20 H 0.000000 -0.000039 0.000002 -0.000002 -0.000115 0.000006 21 H 0.000000 0.000002 0.000000 0.000007 0.000133 0.000123 22 H 0.000002 -0.000240 -0.000021 0.000032 0.000630 0.004117 23 H -0.000122 0.000880 -0.000148 0.000153 -0.003256 0.014976 24 H -0.000004 -0.000224 0.000010 -0.000023 -0.000054 -0.000897 25 O 0.000000 -0.000646 0.000283 -0.000320 0.014366 -0.111571 26 H 0.000059 -0.001157 0.007445 -0.043204 0.430419 -0.070925 27 H -0.000259 0.007635 -0.054893 0.436905 -0.054983 0.009774 28 H -0.004824 -0.063511 0.427907 -0.043823 0.007345 -0.001287 29 H 0.396334 -0.039338 -0.004889 -0.000364 0.000241 -0.000711 30 H 0.419409 -0.048489 0.006575 -0.000248 -0.000037 0.001246 31 H 0.413759 -0.045155 -0.009866 0.000382 0.000040 -0.000486 7 8 9 10 11 12 1 C -0.062352 -0.005297 -0.000375 0.000005 0.000000 0.000000 2 C 0.454733 -0.037801 0.001151 0.001373 -0.000027 -0.000010 3 C -0.034138 0.006329 0.000457 0.000157 -0.000005 0.000000 4 C -0.051373 -0.001369 0.003727 -0.000486 0.000023 0.000000 5 C -0.011326 0.009698 -0.044021 0.007181 -0.000880 0.000117 6 C 0.384212 -0.056239 0.330102 -0.094820 0.013151 -0.001347 7 C 5.102919 0.403495 -0.039327 0.016283 -0.001804 0.000045 8 H 0.403495 0.541123 -0.002981 0.009933 -0.000816 0.000239 9 C -0.039327 -0.002981 4.642195 0.336795 -0.051040 -0.003714 10 N 0.016283 0.009933 0.336795 6.667000 0.256850 -0.030109 11 C -0.001804 -0.000816 -0.051040 0.256850 5.000914 0.316998 12 C 0.000045 0.000239 -0.003714 -0.030109 0.316998 4.947139 13 H -0.000039 0.000203 -0.000291 -0.000032 -0.040993 0.398433 14 H -0.000028 -0.000148 0.003345 -0.012192 -0.028355 0.404277 15 H 0.000012 0.000015 0.000367 0.006809 -0.041641 0.402089 16 H 0.000027 0.000097 -0.007304 -0.046037 0.392134 -0.043460 17 H 0.000050 0.000037 0.007137 -0.048676 0.419801 -0.045994 18 C -0.014311 -0.002273 -0.033632 0.282394 -0.032213 -0.000702 19 C 0.002500 0.000957 -0.002919 -0.047059 -0.009411 0.000093 20 H -0.000090 -0.000075 0.000337 0.007124 -0.000005 0.000064 21 H -0.000116 -0.000014 -0.001452 -0.005911 0.003833 0.000113 22 H 0.000622 0.000011 0.001986 -0.003413 -0.000344 -0.000050 23 H -0.010576 -0.007875 -0.012360 -0.035935 0.008003 -0.000225 24 H 0.001139 -0.000197 0.003467 -0.045331 -0.007409 0.001828 25 O 0.007614 -0.000226 0.729227 -0.154024 0.011780 -0.015150 26 H 0.009807 -0.000059 -0.001026 0.000543 -0.000200 0.000014 27 H -0.001275 0.000061 -0.000198 0.000006 0.000000 0.000000 28 H 0.009065 -0.000302 0.000073 -0.000001 0.000000 0.000000 29 H 0.001254 0.000158 -0.000006 0.000000 0.000000 0.000000 30 H -0.008205 0.002097 -0.000005 -0.000026 0.000000 0.000000 31 H 0.006872 0.000160 0.000012 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000134 2 C 0.000009 -0.000007 0.000001 0.000020 0.000004 -0.000307 3 C 0.000000 -0.000001 0.000000 -0.000001 0.000000 -0.000349 4 C -0.000001 0.000003 0.000000 0.000002 0.000001 0.000397 5 C 0.000012 -0.000135 0.000004 0.000170 -0.000005 0.003321 6 C -0.000090 0.001472 0.000017 0.001809 0.000174 0.009943 7 C -0.000039 -0.000028 0.000012 0.000027 0.000050 -0.014311 8 H 0.000203 -0.000148 0.000015 0.000097 0.000037 -0.002273 9 C -0.000291 0.003345 0.000367 -0.007304 0.007137 -0.033632 10 N -0.000032 -0.012192 0.006809 -0.046037 -0.048676 0.282394 11 C -0.040993 -0.028355 -0.041641 0.392134 0.419801 -0.032213 12 C 0.398433 0.404277 0.402089 -0.043460 -0.045994 -0.000702 13 H 0.603469 -0.034900 -0.032246 0.007832 -0.006838 0.000813 14 H -0.034900 0.544195 -0.033170 -0.009603 0.006078 0.000142 15 H -0.032246 -0.033170 0.590769 0.000933 -0.003259 -0.000195 16 H 0.007832 -0.009603 0.000933 0.560226 -0.033279 0.004144 17 H -0.006838 0.006078 -0.003259 -0.033279 0.582125 0.000023 18 C 0.000813 0.000142 -0.000195 0.004144 0.000023 4.998684 19 C 0.000155 -0.000190 0.000083 0.001400 -0.005101 0.321367 20 H -0.000010 0.000007 -0.000007 -0.000221 -0.000261 -0.036191 21 H -0.000010 -0.000015 0.000017 -0.000557 0.000662 -0.035366 22 H -0.000003 0.000013 -0.000003 -0.000090 0.000107 -0.032360 23 H -0.000305 0.000138 0.000002 -0.000818 0.000896 0.415513 24 H 0.000250 0.000177 -0.000371 -0.000970 -0.005477 0.416605 25 O 0.000134 0.010910 -0.000360 0.015498 0.001437 0.002605 26 H 0.000001 -0.000025 0.000001 0.000158 0.000002 -0.000137 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000014 30 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000086 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000018 19 20 21 22 23 24 1 C -0.000005 0.000000 0.000000 0.000002 -0.000122 -0.000004 2 C 0.000298 -0.000039 0.000002 -0.000240 0.000880 -0.000224 3 C 0.000046 0.000002 0.000000 -0.000021 -0.000148 0.000010 4 C -0.000134 -0.000002 0.000007 0.000032 0.000153 -0.000023 5 C -0.001270 -0.000115 0.000133 0.000630 -0.003256 -0.000054 6 C -0.006321 0.000006 0.000123 0.004117 0.014976 -0.000897 7 C 0.002500 -0.000090 -0.000116 0.000622 -0.010576 0.001139 8 H 0.000957 -0.000075 -0.000014 0.000011 -0.007875 -0.000197 9 C -0.002919 0.000337 -0.001452 0.001986 -0.012360 0.003467 10 N -0.047059 0.007124 -0.005911 -0.003413 -0.035935 -0.045331 11 C -0.009411 -0.000005 0.003833 -0.000344 0.008003 -0.007409 12 C 0.000093 0.000064 0.000113 -0.000050 -0.000225 0.001828 13 H 0.000155 -0.000010 -0.000010 -0.000003 -0.000305 0.000250 14 H -0.000190 0.000007 -0.000015 0.000013 0.000138 0.000177 15 H 0.000083 -0.000007 0.000017 -0.000003 0.000002 -0.000371 16 H 0.001400 -0.000221 -0.000557 -0.000090 -0.000818 -0.000970 17 H -0.005101 -0.000261 0.000662 0.000107 0.000896 -0.005477 18 C 0.321367 -0.036191 -0.035366 -0.032360 0.415513 0.416605 19 C 4.979272 0.395478 0.406916 0.392043 -0.053612 -0.057016 20 H 0.395478 0.583043 -0.034513 -0.028392 -0.002003 -0.000387 21 H 0.406916 -0.034513 0.576868 -0.034610 0.006568 -0.006918 22 H 0.392043 -0.028392 -0.034610 0.572164 -0.006623 0.007714 23 H -0.053612 -0.002003 0.006568 -0.006623 0.536731 -0.024346 24 H -0.057016 -0.000387 -0.006918 0.007714 -0.024346 0.575081 25 O -0.000035 -0.000023 0.000038 -0.000391 -0.000051 -0.000416 26 H 0.000365 -0.000043 0.000003 0.000174 -0.000228 -0.000003 27 H -0.000001 0.000000 0.000000 0.000000 0.000005 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000043 0.000000 30 H -0.000005 0.000001 0.000000 0.000002 -0.000111 0.000021 31 H 0.000000 0.000000 0.000000 0.000001 -0.000034 -0.000001 25 26 27 28 29 30 1 C 0.000000 0.000059 -0.000259 -0.004824 0.396334 0.419409 2 C -0.000646 -0.001157 0.007635 -0.063511 -0.039338 -0.048489 3 C 0.000283 0.007445 -0.054893 0.427907 -0.004889 0.006575 4 C -0.000320 -0.043204 0.436905 -0.043823 -0.000364 -0.000248 5 C 0.014366 0.430419 -0.054983 0.007345 0.000241 -0.000037 6 C -0.111571 -0.070925 0.009774 -0.001287 -0.000711 0.001246 7 C 0.007614 0.009807 -0.001275 0.009065 0.001254 -0.008205 8 H -0.000226 -0.000059 0.000061 -0.000302 0.000158 0.002097 9 C 0.729227 -0.001026 -0.000198 0.000073 -0.000006 -0.000005 10 N -0.154024 0.000543 0.000006 -0.000001 0.000000 -0.000026 11 C 0.011780 -0.000200 0.000000 0.000000 0.000000 0.000000 12 C -0.015150 0.000014 0.000000 0.000000 0.000000 0.000000 13 H 0.000134 0.000001 0.000000 0.000000 0.000000 -0.000001 14 H 0.010910 -0.000025 0.000000 0.000000 0.000000 0.000000 15 H -0.000360 0.000001 0.000000 0.000000 0.000000 0.000000 16 H 0.015498 0.000158 0.000000 0.000000 0.000000 0.000000 17 H 0.001437 0.000002 0.000000 0.000000 0.000000 0.000000 18 C 0.002605 -0.000137 0.000008 0.000000 -0.000014 0.000086 19 C -0.000035 0.000365 -0.000001 0.000000 0.000000 -0.000005 20 H -0.000023 -0.000043 0.000000 0.000000 0.000000 0.000001 21 H 0.000038 0.000003 0.000000 0.000000 0.000000 0.000000 22 H -0.000391 0.000174 0.000000 0.000000 0.000000 0.000002 23 H -0.000051 -0.000228 0.000005 0.000002 0.000043 -0.000111 24 H -0.000416 -0.000003 0.000000 0.000000 0.000000 0.000021 25 O 7.863009 0.010566 -0.000021 0.000000 -0.000001 0.000002 26 H 0.010566 0.535570 -0.008387 -0.000247 -0.000001 -0.000004 27 H -0.000021 -0.008387 0.573382 -0.008778 0.000006 0.000020 28 H 0.000000 -0.000247 -0.008778 0.571153 0.000687 -0.000142 29 H -0.000001 -0.000001 0.000006 0.000687 0.583456 -0.032144 30 H 0.000002 -0.000004 0.000020 -0.000142 -0.032144 0.586987 31 H 0.000000 -0.000002 -0.000024 0.001809 -0.037512 -0.032410 31 1 C 0.413759 2 C -0.045155 3 C -0.009866 4 C 0.000382 5 C 0.000040 6 C -0.000486 7 C 0.006872 8 H 0.000160 9 C 0.000012 10 N -0.000001 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.000018 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000001 23 H -0.000034 24 H -0.000001 25 O 0.000000 26 H -0.000002 27 H -0.000024 28 H 0.001809 29 H -0.037512 30 H -0.032410 31 H 0.585634 Mulliken charges: 1 1 C -0.372293 2 C 0.094701 3 C -0.127171 4 C -0.077149 5 C -0.131910 6 C 0.047733 7 C -0.165689 8 H 0.141059 9 C 0.140272 10 N -0.068401 11 C -0.208345 12 C -0.330685 13 H 0.104447 14 H 0.148015 15 H 0.110133 16 H 0.157889 17 H 0.130356 18 C -0.268150 19 C -0.317891 20 H 0.116315 21 H 0.124201 22 H 0.126922 23 H 0.174720 24 H 0.143753 25 O -0.384236 26 H 0.130520 27 H 0.101019 28 H 0.104874 29 H 0.132801 30 H 0.105383 31 H 0.116803 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017306 2 C 0.094701 3 C -0.022296 4 C 0.023870 5 C -0.001390 6 C 0.047733 7 C -0.024631 9 C 0.140272 10 N -0.068401 11 C 0.079901 12 C 0.031911 18 C 0.050323 19 C 0.049547 25 O -0.384236 Electronic spatial extent (au): = 3253.6326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7067 Y= -2.0676 Z= 3.0919 Tot= 3.7861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.7234 YY= -83.1407 ZZ= -90.9945 XY= -2.3763 XZ= 3.8402 YZ= 3.2535 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5628 YY= 0.1455 ZZ= -7.7083 XY= -2.3763 XZ= 3.8402 YZ= 3.2535 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0305 YYY= 5.2456 ZZZ= 8.9534 XYY= -9.3414 XXY= -4.1018 XXZ= 5.4118 XZZ= 6.5769 YZZ= -10.3894 YYZ= 4.0087 XYZ= 2.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2800.3840 YYYY= -731.5063 ZZZZ= -720.0610 XXXY= 2.5752 XXXZ= -17.5946 YYYX= -12.5860 YYYZ= -2.9476 ZZZX= 9.0656 ZZZY= 0.6066 XXYY= -609.7696 XXZZ= -636.6087 YYZZ= -262.6974 XXYZ= 5.6029 YYXZ= 7.7805 ZZXY= -1.0439 N-N= 8.957179651687D+02 E-N=-3.179342594881D+03 KE= 5.939472822377D+02 1\1\GINC-COMPUTE-0-42\FOpt\RM062X\CC-pVTZ\C12H17N1O1\ZDANOVSKAIA\25-Ma y-2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\7. O-away-from- methyl DEET (C12H17ON)\\0,1\C,-0.0149257869,-0.0145547308,0.0182300931 \C,-0.0323894331,0.0084289324,1.5216697502\C,1.1570643004,0.0493562151 ,2.2456663975\C,1.1486075717,0.0175243392,3.6313795083\C,-0.0533015514 ,-0.0540549619,4.3202035028\C,-1.2483927175,-0.0616352878,3.6144927425 \C,-1.2307085195,-0.0365752574,2.2241429703\H,-2.168082962,-0.06861619 64,1.6797483957\C,-2.5304059861,-0.2104300692,4.3833048673\N,-3.534799 7067,0.6822818907,4.146596841\C,-4.7765783907,0.4703284753,4.892135745 1\C,-5.6345874508,-0.6118823236,4.2555336182\H,-5.8981114668,-0.341740 5688,3.2326232461\H,-5.0885070128,-1.5531409926,4.241915379\H,-6.55420 65138,-0.7533996942,4.8230448587\H,-4.531406629,0.1952051491,5.9179909 419\H,-5.3115944106,1.4194273122,4.9135045505\C,-3.3192807432,2.009468 9523,3.5802077767\C,-2.9094492351,3.0279690183,4.6365006537\H,-2.80885 10487,4.0203489983,4.1973531683\H,-3.6473374044,3.0816527429,5.4372216 159\H,-1.9514714537,2.7448235483,5.0740421876\H,-2.5581323006,1.955198 9858,2.808569367\H,-4.2471443724,2.3135080726,3.0929438694\O,-2.656893 1929,-1.1299998556,5.1731272827\H,-0.0762102683,-0.1158420948,5.399803 3842\H,2.0820211,0.0398059541,4.1774501163\H,2.0993516648,0.0982699413 ,1.7135948856\H,0.2040859776,-1.0189299863,-0.348292219\H,-0.976717978 1,0.2870472943,-0.3932042327\H,0.7517396243,0.6521761042,-0.3752399684 \\Version=EM64L-G09RevD.01\State=1-A\HF=-597.4588443\RMSD=7.337e-09\RM SF=3.324e-06\Dipole=-0.0270927,1.214003,-0.8626954\Quadrupole=5.425561 8,-5.2374473,-0.1881145,-2.4858962,-1.0139111,3.701374\PG=C01 [X(C12H1 7N1O1)]\\@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 1 days 9 hours 51 minutes 4.6 seconds. File lengths (MBytes): RWF= 265 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 19:12:01 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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: "/scratch/webmo-5066/567378/Gau-5939.chk" ------------------------------------- 7. O-away-from-methyl DEET (C12H17ON) ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0149257869,-0.0145547308,0.0182300931 C,0,-0.0323894331,0.0084289324,1.5216697502 C,0,1.1570643004,0.0493562151,2.2456663975 C,0,1.1486075717,0.0175243392,3.6313795083 C,0,-0.0533015514,-0.0540549619,4.3202035028 C,0,-1.2483927175,-0.0616352878,3.6144927425 C,0,-1.2307085195,-0.0365752574,2.2241429703 H,0,-2.168082962,-0.0686161964,1.6797483957 C,0,-2.5304059861,-0.2104300692,4.3833048673 N,0,-3.5347997067,0.6822818907,4.146596841 C,0,-4.7765783907,0.4703284753,4.8921357451 C,0,-5.6345874508,-0.6118823236,4.2555336182 H,0,-5.8981114668,-0.3417405688,3.2326232461 H,0,-5.0885070128,-1.5531409926,4.241915379 H,0,-6.5542065138,-0.7533996942,4.8230448587 H,0,-4.531406629,0.1952051491,5.9179909419 H,0,-5.3115944106,1.4194273122,4.9135045505 C,0,-3.3192807432,2.0094689523,3.5802077767 C,0,-2.9094492351,3.0279690183,4.6365006537 H,0,-2.8088510487,4.0203489983,4.1973531683 H,0,-3.6473374044,3.0816527429,5.4372216159 H,0,-1.9514714537,2.7448235483,5.0740421876 H,0,-2.5581323006,1.9551989858,2.808569367 H,0,-4.2471443724,2.3135080726,3.0929438694 O,0,-2.6568931929,-1.1299998556,5.1731272827 H,0,-0.0762102683,-0.1158420948,5.3998033842 H,0,2.0820211,0.0398059541,4.1774501163 H,0,2.0993516648,0.0982699413,1.7135948856 H,0,0.2040859776,-1.0189299863,-0.348292219 H,0,-0.9767179781,0.2870472943,-0.3932042327 H,0,0.7517396243,0.6521761042,-0.3752399684 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5037 calculate D2E/DX2 analytically ! ! R2 R(1,29) 1.0914 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3898 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3861 calculate D2E/DX2 analytically ! ! R8 R(3,28) 1.0832 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3872 calculate D2E/DX2 analytically ! ! R10 R(4,27) 1.0816 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3879 calculate D2E/DX2 analytically ! ! R12 R(5,26) 1.0816 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3907 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.5023 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3645 calculate D2E/DX2 analytically ! ! R17 R(9,25) 1.2188 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.4638 calculate D2E/DX2 analytically ! ! R19 R(10,18) 1.459 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.5207 calculate D2E/DX2 analytically ! ! R21 R(11,16) 1.09 calculate D2E/DX2 analytically ! ! R22 R(11,17) 1.0897 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.0903 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.0883 calculate D2E/DX2 analytically ! ! R25 R(12,15) 1.0899 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.5235 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.0852 calculate D2E/DX2 analytically ! ! R28 R(18,24) 1.0912 calculate D2E/DX2 analytically ! ! R29 R(19,20) 1.0899 calculate D2E/DX2 analytically ! ! R30 R(19,21) 1.0902 calculate D2E/DX2 analytically ! ! R31 R(19,22) 1.0906 calculate D2E/DX2 analytically ! ! A1 A(2,1,29) 110.6203 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 111.3059 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 111.093 calculate D2E/DX2 analytically ! ! A4 A(29,1,30) 107.777 calculate D2E/DX2 analytically ! ! A5 A(29,1,31) 107.4977 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 108.3987 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6738 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.9898 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.3249 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.9094 calculate D2E/DX2 analytically ! ! A11 A(2,3,28) 119.2609 calculate D2E/DX2 analytically ! ! A12 A(4,3,28) 119.8277 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1924 calculate D2E/DX2 analytically ! ! A14 A(3,4,27) 119.932 calculate D2E/DX2 analytically ! ! A15 A(5,4,27) 119.8734 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5951 calculate D2E/DX2 analytically ! ! A17 A(4,5,26) 121.128 calculate D2E/DX2 analytically ! ! A18 A(6,5,26) 119.273 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.8211 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 118.369 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 121.6201 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.1235 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.5058 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.3635 calculate D2E/DX2 analytically ! ! A25 A(6,9,10) 118.3335 calculate D2E/DX2 analytically ! ! A26 A(6,9,25) 119.6663 calculate D2E/DX2 analytically ! ! A27 A(10,9,25) 121.9828 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 116.1908 calculate D2E/DX2 analytically ! ! A29 A(9,10,18) 123.6253 calculate D2E/DX2 analytically ! ! A30 A(11,10,18) 117.0483 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 111.6208 calculate D2E/DX2 analytically ! ! A32 A(10,11,16) 108.9695 calculate D2E/DX2 analytically ! ! A33 A(10,11,17) 107.4799 calculate D2E/DX2 analytically ! ! A34 A(12,11,16) 109.9533 calculate D2E/DX2 analytically ! ! A35 A(12,11,17) 110.549 calculate D2E/DX2 analytically ! ! A36 A(16,11,17) 108.1678 calculate D2E/DX2 analytically ! ! A37 A(11,12,13) 110.6579 calculate D2E/DX2 analytically ! ! A38 A(11,12,14) 109.7324 calculate D2E/DX2 analytically ! ! A39 A(11,12,15) 110.5179 calculate D2E/DX2 analytically ! ! A40 A(13,12,14) 108.8949 calculate D2E/DX2 analytically ! ! A41 A(13,12,15) 108.4672 calculate D2E/DX2 analytically ! ! A42 A(14,12,15) 108.5185 calculate D2E/DX2 analytically ! ! A43 A(10,18,19) 112.2539 calculate D2E/DX2 analytically ! ! A44 A(10,18,23) 109.5204 calculate D2E/DX2 analytically ! ! A45 A(10,18,24) 107.529 calculate D2E/DX2 analytically ! ! A46 A(19,18,23) 109.7395 calculate D2E/DX2 analytically ! ! A47 A(19,18,24) 110.6133 calculate D2E/DX2 analytically ! ! A48 A(23,18,24) 107.0259 calculate D2E/DX2 analytically ! ! A49 A(18,19,20) 110.7439 calculate D2E/DX2 analytically ! ! A50 A(18,19,21) 111.1052 calculate D2E/DX2 analytically ! ! A51 A(18,19,22) 109.9317 calculate D2E/DX2 analytically ! ! A52 A(20,19,21) 108.2756 calculate D2E/DX2 analytically ! ! A53 A(20,19,22) 108.481 calculate D2E/DX2 analytically ! ! A54 A(21,19,22) 108.2197 calculate D2E/DX2 analytically ! ! D1 D(29,1,2,3) 79.3021 calculate D2E/DX2 analytically ! ! D2 D(29,1,2,7) -99.4443 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) -160.9033 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,7) 20.3503 calculate D2E/DX2 analytically ! ! D5 D(31,1,2,3) -40.003 calculate D2E/DX2 analytically ! ! D6 D(31,1,2,7) 141.2506 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -177.4369 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,28) 2.0436 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 1.3423 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,28) -179.1772 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 177.7766 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -1.2419 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.9986 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.9829 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0948 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,27) 179.3691 calculate D2E/DX2 analytically ! ! D17 D(28,3,4,5) -179.5724 calculate D2E/DX2 analytically ! ! D18 D(28,3,4,27) -0.1084 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -1.5194 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,26) 177.7606 calculate D2E/DX2 analytically ! ! D21 D(27,4,5,6) 179.0164 calculate D2E/DX2 analytically ! ! D22 D(27,4,5,26) -1.7037 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 1.8546 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 176.9308 calculate D2E/DX2 analytically ! ! D25 D(26,5,6,7) -177.4388 calculate D2E/DX2 analytically ! ! D26 D(26,5,6,9) -2.3626 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) -0.5917 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 178.4282 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) -175.5035 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) 3.5164 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 129.5313 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,25) -51.9541 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) -55.4855 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,25) 123.0291 calculate D2E/DX2 analytically ! ! D35 D(6,9,10,11) 178.2626 calculate D2E/DX2 analytically ! ! D36 D(6,9,10,18) -22.3942 calculate D2E/DX2 analytically ! ! D37 D(25,9,10,11) -0.2158 calculate D2E/DX2 analytically ! ! D38 D(25,9,10,18) 159.1275 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,12) -80.319 calculate D2E/DX2 analytically ! ! D40 D(9,10,11,16) 41.3087 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,17) 158.3039 calculate D2E/DX2 analytically ! ! D42 D(18,10,11,12) 118.9386 calculate D2E/DX2 analytically ! ! D43 D(18,10,11,16) -119.4337 calculate D2E/DX2 analytically ! ! D44 D(18,10,11,17) -2.4385 calculate D2E/DX2 analytically ! ! D45 D(9,10,18,19) -83.2467 calculate D2E/DX2 analytically ! ! D46 D(9,10,18,23) 38.9106 calculate D2E/DX2 analytically ! ! D47 D(9,10,18,24) 154.872 calculate D2E/DX2 analytically ! ! D48 D(11,10,18,19) 75.9338 calculate D2E/DX2 analytically ! ! D49 D(11,10,18,23) -161.9089 calculate D2E/DX2 analytically ! ! D50 D(11,10,18,24) -45.9474 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -59.7165 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,14) 60.4763 calculate D2E/DX2 analytically ! ! D53 D(10,11,12,15) -179.8858 calculate D2E/DX2 analytically ! ! D54 D(16,11,12,13) 179.2266 calculate D2E/DX2 analytically ! ! D55 D(16,11,12,14) -60.5806 calculate D2E/DX2 analytically ! ! D56 D(16,11,12,15) 59.0572 calculate D2E/DX2 analytically ! ! D57 D(17,11,12,13) 59.8632 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,14) -179.9439 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,15) -60.3061 calculate D2E/DX2 analytically ! ! D60 D(10,18,19,20) -176.8629 calculate D2E/DX2 analytically ! ! D61 D(10,18,19,21) -56.4902 calculate D2E/DX2 analytically ! ! D62 D(10,18,19,22) 63.2758 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,20) 61.1044 calculate D2E/DX2 analytically ! ! D64 D(23,18,19,21) -178.523 calculate D2E/DX2 analytically ! ! D65 D(23,18,19,22) -58.757 calculate D2E/DX2 analytically ! ! D66 D(24,18,19,20) -56.7569 calculate D2E/DX2 analytically ! ! D67 D(24,18,19,21) 63.6157 calculate D2E/DX2 analytically ! ! D68 D(24,18,19,22) -176.6183 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 -0.014926 -0.014555 0.018230 2 6 0 -0.032389 0.008429 1.521670 3 6 0 1.157064 0.049356 2.245666 4 6 0 1.148608 0.017524 3.631380 5 6 0 -0.053302 -0.054055 4.320204 6 6 0 -1.248393 -0.061635 3.614493 7 6 0 -1.230709 -0.036575 2.224143 8 1 0 -2.168083 -0.068616 1.679748 9 6 0 -2.530406 -0.210430 4.383305 10 7 0 -3.534800 0.682282 4.146597 11 6 0 -4.776578 0.470328 4.892136 12 6 0 -5.634587 -0.611882 4.255534 13 1 0 -5.898111 -0.341741 3.232623 14 1 0 -5.088507 -1.553141 4.241915 15 1 0 -6.554207 -0.753400 4.823045 16 1 0 -4.531407 0.195205 5.917991 17 1 0 -5.311594 1.419427 4.913505 18 6 0 -3.319281 2.009469 3.580208 19 6 0 -2.909449 3.027969 4.636501 20 1 0 -2.808851 4.020349 4.197353 21 1 0 -3.647337 3.081653 5.437222 22 1 0 -1.951471 2.744824 5.074042 23 1 0 -2.558132 1.955199 2.808569 24 1 0 -4.247144 2.313508 3.092944 25 8 0 -2.656893 -1.130000 5.173127 26 1 0 -0.076210 -0.115842 5.399803 27 1 0 2.082021 0.039806 4.177450 28 1 0 2.099352 0.098270 1.713595 29 1 0 0.204086 -1.018930 -0.348292 30 1 0 -0.976718 0.287047 -0.393204 31 1 0 0.751740 0.652176 -0.375240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503717 0.000000 3 C 2.517760 1.393071 0.000000 4 C 3.796009 2.417791 1.386104 0.000000 5 C 4.302326 2.799309 2.404035 1.387151 0.000000 6 C 3.802205 2.421463 2.769879 2.398366 1.387922 7 C 2.518862 1.389771 2.389416 2.764848 2.404176 8 H 2.720230 2.142921 3.375024 3.849249 3.382974 9 C 5.041814 3.804858 4.270178 3.761980 2.482837 10 N 5.469781 4.428453 5.101737 4.758325 3.562746 11 C 6.831062 5.837870 6.510694 6.074732 4.786588 12 C 7.063437 6.264457 7.113602 6.840867 5.609466 13 H 6.712023 6.120186 7.134602 7.067130 5.952092 14 H 6.778495 5.950005 6.749827 6.460754 5.254206 15 H 8.148272 7.349392 8.170128 7.832479 6.557720 16 H 7.433019 6.293146 6.772440 6.125579 4.761143 17 H 7.353551 6.431599 7.130077 6.733750 5.492977 18 C 5.263375 4.364103 5.065640 4.892084 3.933490 19 C 6.242086 5.205504 5.578956 5.151783 4.213846 20 H 6.446048 5.564488 5.941915 5.657244 4.920255 21 H 7.221245 6.151756 6.516373 5.970849 4.898723 22 H 6.076645 4.877508 4.992820 4.373777 3.464829 23 H 4.258383 3.438808 4.213286 4.262807 3.549129 24 H 5.725855 5.054350 5.920282 5.888599 4.969893 25 O 5.898913 4.638662 4.950473 4.263289 2.943438 26 H 5.382875 3.880372 3.390699 2.155293 1.081609 27 H 4.658246 3.394832 2.141827 1.081642 2.142146 28 H 2.712409 2.142248 1.083235 2.142039 3.384011 29 H 1.091364 2.146659 2.962773 4.219496 4.774106 30 H 1.088709 2.153167 3.401935 4.559268 4.815108 31 H 1.089552 2.151171 2.719711 4.075940 4.816019 6 7 8 9 10 6 C 0.000000 7 C 1.390688 0.000000 8 H 2.142222 1.084464 0.000000 9 C 1.502255 2.526147 2.731411 0.000000 10 N 2.462561 3.085680 2.918408 1.364468 0.000000 11 C 3.789914 4.466355 4.173026 2.401589 1.463819 12 C 4.466812 4.883818 4.352753 3.132640 2.468975 13 H 4.673774 4.784852 4.049584 3.561285 2.732986 14 H 4.167100 4.610205 4.159013 2.892533 2.724006 15 H 5.485508 5.967224 5.439423 4.084012 3.411097 16 H 4.018738 4.959117 4.859794 2.554174 2.090049 17 H 4.515594 5.099631 4.749012 3.266888 2.070877 18 C 2.929031 3.222940 3.042275 2.489024 1.458996 19 C 3.653664 4.246065 4.345210 3.270323 2.476553 20 H 4.408781 4.779407 4.844435 4.244008 3.416470 21 H 4.354025 5.087958 5.121620 3.632642 2.726785 22 H 3.240496 4.046925 4.414022 3.089629 2.760645 23 H 2.536247 2.463894 2.349937 2.677781 2.089142 24 H 3.860807 3.921300 3.463255 3.313983 2.068458 25 O 2.356824 3.453417 3.683635 1.218781 2.260276 26 H 2.136419 3.379936 4.268134 2.658062 3.764222 27 H 3.379181 3.846482 4.930888 4.623795 5.653530 28 H 3.853099 3.371668 4.270831 5.353252 6.164757 29 H 4.327791 3.105009 3.262396 5.524412 6.089123 30 H 4.032000 2.649481 2.417226 5.047422 5.225877 31 H 4.519737 3.340849 3.642510 5.844683 6.230757 11 12 13 14 15 11 C 0.000000 12 C 1.520731 0.000000 13 H 2.161313 1.090306 0.000000 14 H 2.148142 1.088282 1.772462 0.000000 15 H 2.159223 1.089860 1.769001 1.767929 0.000000 16 H 1.090037 2.152246 3.060620 2.485217 2.488067 17 H 1.089719 2.159507 2.504212 3.055644 2.504685 18 C 2.492754 3.562049 3.507046 4.032395 4.432023 19 C 3.176955 4.562897 4.717830 5.088277 5.255264 20 H 4.117927 5.426393 5.431580 6.021844 6.099824 21 H 2.896777 4.357494 4.652511 4.998704 4.851260 22 H 3.631480 5.050027 5.337946 5.385715 5.786686 23 H 3.386383 4.260069 4.075686 4.556943 5.230987 24 H 2.629582 3.440134 3.129784 4.120558 4.209716 25 O 2.670781 3.158653 3.859068 2.637982 3.931086 26 H 4.763904 5.696575 6.216288 5.341316 6.534797 27 H 6.909161 7.744472 8.044923 7.345618 8.696574 28 H 7.584192 8.171878 8.152329 7.796466 9.234614 29 H 7.381531 7.446543 7.107627 7.026160 8.513974 30 H 6.512093 6.641881 6.145089 6.463547 7.707150 31 H 7.638103 7.989185 7.630535 7.764665 9.076049 16 17 18 19 20 16 H 0.000000 17 H 1.765334 0.000000 18 C 3.197817 2.468834 0.000000 19 C 3.506781 2.904211 1.523502 0.000000 20 H 4.534260 3.679863 2.164497 1.089857 0.000000 21 H 3.056844 2.409777 2.169262 1.090190 1.766772 22 H 3.724093 3.615643 2.154806 1.090567 1.769364 23 H 4.081653 3.507044 1.085227 2.148393 2.501285 24 H 3.542443 2.290606 1.091236 2.163897 2.490324 25 O 2.413460 3.689773 3.582236 4.200055 5.244170 26 H 4.496003 5.477480 4.283151 4.300398 5.101107 27 H 6.840399 7.557161 5.780167 5.835634 6.306009 28 H 7.851961 8.179670 6.041399 6.497276 6.755902 29 H 7.947661 8.003426 6.084277 7.135801 7.425296 30 H 7.243993 6.945113 4.923651 6.045332 6.194148 31 H 8.229533 8.082296 5.836182 6.645769 6.703059 21 22 23 24 25 21 H 0.000000 22 H 1.766724 0.000000 23 H 3.060242 2.474654 0.000000 24 H 2.538790 3.062825 1.749862 0.000000 25 O 4.334598 3.939758 3.888360 4.325946 0.000000 26 H 4.793571 3.436005 4.142903 5.349770 2.782054 27 H 6.607980 4.938629 5.203229 6.812064 4.981679 28 H 7.469297 5.891182 5.132184 6.862062 6.008234 29 H 8.069722 6.943629 5.142088 6.539167 6.219615 30 H 6.995419 6.073022 3.941441 5.191865 5.984568 31 H 7.683680 6.432822 4.773862 6.306914 6.751245 26 27 28 29 30 26 H 0.000000 27 H 2.485224 0.000000 28 H 4.285679 2.464610 0.000000 29 H 5.825353 5.012974 3.015219 0.000000 30 H 5.876408 5.505261 3.733155 1.761219 0.000000 31 H 5.884427 4.782430 2.546783 1.758763 1.766694 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -3.402220 -2.072245 -0.113770 2 6 0 -2.654649 -0.767522 -0.113328 3 6 0 -3.332436 0.439845 0.040023 4 6 0 -2.655167 1.648124 -0.011510 5 6 0 -1.283359 1.670746 -0.216005 6 6 0 -0.588569 0.475360 -0.337022 7 6 0 -1.276761 -0.732244 -0.291209 8 1 0 -0.729888 -1.660873 -0.412208 9 6 0 0.884212 0.532039 -0.627666 10 7 0 1.728179 -0.195388 0.159952 11 6 0 3.148593 -0.137153 -0.189043 12 6 0 3.480169 -1.067885 -1.345078 13 1 0 3.238441 -2.099887 -1.089529 14 1 0 2.908103 -0.779391 -2.224776 15 1 0 4.541049 -1.011895 -1.588379 16 1 0 3.407214 0.888724 -0.451478 17 1 0 3.715570 -0.413813 0.699487 18 6 0 1.394217 -0.636654 1.509924 19 6 0 1.649677 0.446250 2.550654 20 1 0 1.444974 0.073302 3.554045 21 1 0 2.684815 0.786653 2.517026 22 1 0 1.002527 1.303485 2.361763 23 1 0 0.352940 -0.940349 1.544967 24 1 0 1.993077 -1.523559 1.723381 25 8 0 1.288761 1.196173 -1.566118 26 1 0 -0.745102 2.605614 -0.294623 27 1 0 -3.198729 2.576672 0.099351 28 1 0 -4.404753 0.429342 0.193072 29 1 0 -3.867637 -2.248214 -1.085108 30 1 0 -2.737292 -2.909213 0.092726 31 1 0 -4.194896 -2.070231 0.633749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1296774 0.4050685 0.3986152 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 895.7179651687 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 658 RedAO= T EigKep= 2.55D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567378/Gau-5939.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -597.458844261 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 658 NBasis= 658 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 658 NOA= 52 NOB= 52 NVA= 606 NVB= 606 **** Warning!!: The largest alpha MO coefficient is 0.33220742D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 2 centers at a time, making 16 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.28D-14 1.04D-09 XBig12= 9.83D+01 4.08D+00. AX will form 12 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.28D-14 1.04D-09 XBig12= 1.19D+01 5.16D-01. 93 vectors produced by pass 2 Test12= 3.28D-14 1.04D-09 XBig12= 2.01D-01 9.08D-02. 93 vectors produced by pass 3 Test12= 3.28D-14 1.04D-09 XBig12= 2.41D-03 4.43D-03. 93 vectors produced by pass 4 Test12= 3.28D-14 1.04D-09 XBig12= 1.62D-05 2.84D-04. 93 vectors produced by pass 5 Test12= 3.28D-14 1.04D-09 XBig12= 7.97D-08 3.03D-05. 73 vectors produced by pass 6 Test12= 3.28D-14 1.04D-09 XBig12= 3.56D-10 1.75D-06. 31 vectors produced by pass 7 Test12= 3.28D-14 1.04D-09 XBig12= 1.56D-12 8.47D-08. 12 vectors produced by pass 8 Test12= 3.28D-14 1.04D-09 XBig12= 7.98D-15 4.90D-09. 2 vectors produced by pass 9 Test12= 3.28D-14 1.04D-09 XBig12= 4.62D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 679 with 96 vectors. Isotropic polarizability for W= 0.000000 145.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.58264 -14.77071 -10.63610 -10.57803 -10.56702 Alpha occ. eigenvalues -- -10.55624 -10.55333 -10.54659 -10.54570 -10.54388 Alpha occ. eigenvalues -- -10.54368 -10.53819 -10.53408 -10.52162 -1.15862 Alpha occ. eigenvalues -- -1.04505 -0.97363 -0.88414 -0.87295 -0.86048 Alpha occ. eigenvalues -- -0.83224 -0.78472 -0.74286 -0.73007 -0.69958 Alpha occ. eigenvalues -- -0.67452 -0.61386 -0.59686 -0.57099 -0.56383 Alpha occ. eigenvalues -- -0.54515 -0.52238 -0.51505 -0.50481 -0.49904 Alpha occ. eigenvalues -- -0.49445 -0.47857 -0.47474 -0.46626 -0.45807 Alpha occ. eigenvalues -- -0.44830 -0.43568 -0.43198 -0.42656 -0.42148 Alpha occ. eigenvalues -- -0.41147 -0.40437 -0.40064 -0.33078 -0.30976 Alpha occ. eigenvalues -- -0.30135 -0.29798 Alpha virt. eigenvalues -- 0.00482 0.02073 0.05671 0.07059 0.07659 Alpha virt. eigenvalues -- 0.08541 0.09216 0.09984 0.11123 0.12470 Alpha virt. eigenvalues -- 0.12672 0.13501 0.13747 0.13945 0.14835 Alpha virt. eigenvalues -- 0.15468 0.16087 0.16749 0.17248 0.17705 Alpha virt. eigenvalues -- 0.18855 0.19138 0.20210 0.22086 0.22815 Alpha virt. eigenvalues -- 0.24418 0.25232 0.26169 0.26451 0.27461 Alpha virt. eigenvalues -- 0.28328 0.29253 0.30242 0.30960 0.31820 Alpha virt. eigenvalues -- 0.32470 0.32798 0.33246 0.33802 0.34972 Alpha virt. eigenvalues -- 0.35285 0.35862 0.36378 0.37839 0.38845 Alpha virt. eigenvalues -- 0.38942 0.39961 0.40580 0.41700 0.42589 Alpha virt. eigenvalues -- 0.42932 0.43709 0.44084 0.45144 0.45474 Alpha virt. eigenvalues -- 0.46303 0.46786 0.47256 0.47461 0.47946 Alpha virt. eigenvalues -- 0.48169 0.48488 0.48892 0.49349 0.50104 Alpha virt. eigenvalues -- 0.50431 0.51106 0.51453 0.51967 0.52141 Alpha virt. eigenvalues -- 0.52722 0.53041 0.53911 0.54251 0.54775 Alpha virt. eigenvalues -- 0.55565 0.56330 0.56521 0.57564 0.59804 Alpha virt. eigenvalues -- 0.60192 0.61277 0.61357 0.62609 0.62871 Alpha virt. eigenvalues -- 0.63871 0.65364 0.66300 0.67353 0.67998 Alpha virt. eigenvalues -- 0.69620 0.70453 0.70929 0.72323 0.72814 Alpha virt. eigenvalues -- 0.73454 0.73848 0.74178 0.75776 0.77405 Alpha virt. eigenvalues -- 0.78081 0.79235 0.79863 0.80236 0.82429 Alpha virt. eigenvalues -- 0.83436 0.83585 0.84596 0.85303 0.86529 Alpha virt. eigenvalues -- 0.87056 0.87392 0.89087 0.90412 0.90847 Alpha virt. eigenvalues -- 0.91607 0.92211 0.92594 0.93531 0.94939 Alpha virt. eigenvalues -- 0.96370 0.98026 0.98662 0.99543 0.99893 Alpha virt. eigenvalues -- 1.00797 1.01331 1.02005 1.03127 1.03518 Alpha virt. eigenvalues -- 1.03664 1.04612 1.05889 1.06188 1.07243 Alpha virt. eigenvalues -- 1.08047 1.08610 1.09216 1.10086 1.10661 Alpha virt. eigenvalues -- 1.10986 1.11974 1.12645 1.13189 1.13350 Alpha virt. eigenvalues -- 1.14685 1.16154 1.16823 1.17502 1.18947 Alpha virt. eigenvalues -- 1.19897 1.20141 1.20778 1.22260 1.22870 Alpha virt. eigenvalues -- 1.22972 1.23620 1.25256 1.25937 1.26631 Alpha virt. eigenvalues -- 1.27667 1.27780 1.28464 1.28735 1.30266 Alpha virt. eigenvalues -- 1.31503 1.32063 1.32624 1.33502 1.34326 Alpha virt. eigenvalues -- 1.34666 1.35000 1.35579 1.36026 1.37157 Alpha virt. eigenvalues -- 1.37887 1.38281 1.38958 1.39848 1.40742 Alpha virt. eigenvalues -- 1.42255 1.43040 1.43869 1.44621 1.45316 Alpha virt. eigenvalues -- 1.45543 1.46513 1.47566 1.48643 1.50158 Alpha virt. eigenvalues -- 1.50622 1.51997 1.52873 1.53261 1.53583 Alpha virt. eigenvalues -- 1.55216 1.56944 1.57809 1.58416 1.59007 Alpha virt. eigenvalues -- 1.59766 1.61514 1.62198 1.63703 1.64330 Alpha virt. eigenvalues -- 1.65320 1.66464 1.67336 1.68201 1.69515 Alpha virt. eigenvalues -- 1.71873 1.76332 1.78928 1.81220 1.83041 Alpha virt. eigenvalues -- 1.85316 1.87220 1.90900 1.94620 1.97423 Alpha virt. eigenvalues -- 1.99621 2.02467 2.05381 2.07685 2.10130 Alpha virt. eigenvalues -- 2.11143 2.14172 2.15409 2.18252 2.19830 Alpha virt. eigenvalues -- 2.22591 2.23466 2.25611 2.26126 2.27426 Alpha virt. eigenvalues -- 2.29189 2.29711 2.30326 2.32276 2.33559 Alpha virt. eigenvalues -- 2.36769 2.37271 2.38648 2.40302 2.40858 Alpha virt. eigenvalues -- 2.42813 2.43073 2.44538 2.45675 2.46344 Alpha virt. eigenvalues -- 2.46936 2.47629 2.48716 2.49487 2.50684 Alpha virt. eigenvalues -- 2.52039 2.52480 2.54229 2.56148 2.56555 Alpha virt. eigenvalues -- 2.57728 2.58084 2.58534 2.60042 2.61680 Alpha virt. eigenvalues -- 2.63451 2.64159 2.64815 2.65722 2.66306 Alpha virt. eigenvalues -- 2.67002 2.67544 2.69151 2.70493 2.71422 Alpha virt. eigenvalues -- 2.73301 2.74234 2.75208 2.76010 2.76748 Alpha virt. eigenvalues -- 2.77690 2.77856 2.78639 2.79893 2.81080 Alpha virt. eigenvalues -- 2.82057 2.82784 2.82972 2.83688 2.84885 Alpha virt. eigenvalues -- 2.85285 2.86200 2.86464 2.87389 2.88123 Alpha virt. eigenvalues -- 2.89606 2.89900 2.91108 2.91724 2.93103 Alpha virt. eigenvalues -- 2.93847 2.94029 2.95306 2.96381 2.97219 Alpha virt. eigenvalues -- 2.97661 2.98176 2.99563 2.99889 3.00843 Alpha virt. eigenvalues -- 3.01026 3.01580 3.02600 3.03192 3.03611 Alpha virt. eigenvalues -- 3.04941 3.05566 3.05940 3.06209 3.06577 Alpha virt. eigenvalues -- 3.07521 3.08053 3.08574 3.09285 3.09970 Alpha virt. eigenvalues -- 3.10454 3.11489 3.11839 3.12327 3.13003 Alpha virt. eigenvalues -- 3.13527 3.14480 3.14827 3.16101 3.16267 Alpha virt. eigenvalues -- 3.16956 3.18599 3.18782 3.19297 3.20847 Alpha virt. eigenvalues -- 3.21545 3.22495 3.22724 3.23994 3.24605 Alpha virt. eigenvalues -- 3.26795 3.27157 3.28160 3.28610 3.29383 Alpha virt. eigenvalues -- 3.30019 3.31098 3.32193 3.32828 3.33165 Alpha virt. eigenvalues -- 3.33967 3.34614 3.34719 3.35725 3.36478 Alpha virt. eigenvalues -- 3.37673 3.38915 3.39059 3.39591 3.40698 Alpha virt. eigenvalues -- 3.41197 3.41849 3.42627 3.43212 3.43816 Alpha virt. eigenvalues -- 3.44271 3.45268 3.45767 3.47513 3.47755 Alpha virt. eigenvalues -- 3.48826 3.49520 3.49835 3.51038 3.51803 Alpha virt. eigenvalues -- 3.53391 3.53953 3.54958 3.56590 3.57208 Alpha virt. eigenvalues -- 3.57402 3.58052 3.58655 3.60704 3.61255 Alpha virt. eigenvalues -- 3.63948 3.65646 3.66749 3.67132 3.68075 Alpha virt. eigenvalues -- 3.68271 3.69800 3.70497 3.71377 3.72844 Alpha virt. eigenvalues -- 3.74286 3.74599 3.75167 3.75902 3.77699 Alpha virt. eigenvalues -- 3.78572 3.78898 3.79673 3.80394 3.81287 Alpha virt. eigenvalues -- 3.81704 3.82200 3.83069 3.84002 3.84583 Alpha virt. eigenvalues -- 3.85038 3.85887 3.86925 3.87306 3.88331 Alpha virt. eigenvalues -- 3.89167 3.89513 3.90867 3.91116 3.92232 Alpha virt. eigenvalues -- 3.93152 3.94023 3.94371 3.95119 3.95983 Alpha virt. eigenvalues -- 3.96798 3.97756 3.99288 4.00390 4.00842 Alpha virt. eigenvalues -- 4.01202 4.02086 4.03141 4.03662 4.04367 Alpha virt. eigenvalues -- 4.05556 4.05735 4.06629 4.07272 4.07526 Alpha virt. eigenvalues -- 4.08573 4.10301 4.10544 4.11356 4.12384 Alpha virt. eigenvalues -- 4.12744 4.12948 4.14300 4.15112 4.16117 Alpha virt. eigenvalues -- 4.17630 4.18022 4.19869 4.20689 4.21172 Alpha virt. eigenvalues -- 4.22628 4.23928 4.24671 4.25127 4.26424 Alpha virt. eigenvalues -- 4.27531 4.28421 4.29221 4.30031 4.30921 Alpha virt. eigenvalues -- 4.31481 4.31717 4.33555 4.34196 4.34912 Alpha virt. eigenvalues -- 4.35678 4.38065 4.39379 4.41060 4.41717 Alpha virt. eigenvalues -- 4.44110 4.44895 4.46343 4.48069 4.48932 Alpha virt. eigenvalues -- 4.49728 4.51403 4.53380 4.54464 4.57674 Alpha virt. eigenvalues -- 4.59612 4.64769 4.66217 4.68885 4.70167 Alpha virt. eigenvalues -- 4.70385 4.70677 4.71744 4.72875 4.74458 Alpha virt. eigenvalues -- 4.77131 4.79465 4.79837 4.80588 4.81092 Alpha virt. eigenvalues -- 4.82056 4.83428 4.83975 4.84727 4.86214 Alpha virt. eigenvalues -- 4.87453 4.88328 4.89084 4.89963 4.91011 Alpha virt. eigenvalues -- 4.93300 4.93761 4.96150 4.96773 4.98388 Alpha virt. eigenvalues -- 4.98782 5.01335 5.03909 5.04460 5.05646 Alpha virt. eigenvalues -- 5.06942 5.08202 5.09925 5.10945 5.12565 Alpha virt. eigenvalues -- 5.14860 5.15688 5.17939 5.21322 5.22562 Alpha virt. eigenvalues -- 5.23323 5.23981 5.24720 5.25671 5.27759 Alpha virt. eigenvalues -- 5.28991 5.29189 5.29621 5.30572 5.31086 Alpha virt. eigenvalues -- 5.32043 5.32831 5.33393 5.34512 5.36857 Alpha virt. eigenvalues -- 5.38888 5.40763 5.41965 5.43479 5.44416 Alpha virt. eigenvalues -- 5.45615 5.46830 5.50075 5.50577 5.51971 Alpha virt. eigenvalues -- 5.57742 5.60459 5.62673 5.63711 5.69789 Alpha virt. eigenvalues -- 5.73086 5.75517 5.76468 5.77664 5.80107 Alpha virt. eigenvalues -- 5.80785 5.82503 5.82874 5.86767 5.90046 Alpha virt. eigenvalues -- 5.92010 5.94280 5.96802 5.97747 6.00499 Alpha virt. eigenvalues -- 6.04471 6.08425 6.20792 6.27574 6.35424 Alpha virt. eigenvalues -- 6.47482 6.59698 6.61742 6.83600 6.89285 Alpha virt. eigenvalues -- 7.07815 7.15279 8.81753 10.28872 11.86227 Alpha virt. eigenvalues -- 12.36729 12.69572 13.00071 13.01509 13.14902 Alpha virt. eigenvalues -- 13.50042 13.53412 13.60222 13.69420 13.90598 Alpha virt. eigenvalues -- 15.61239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939159 0.324726 -0.060697 0.004779 -0.000596 0.008458 2 C 0.324726 5.058009 0.465611 -0.061267 -0.027325 -0.083609 3 C -0.060697 0.465611 4.966550 0.495993 -0.047244 -0.037942 4 C 0.004779 -0.061267 0.495993 4.906930 0.492391 -0.061957 5 C -0.000596 -0.027325 -0.047244 0.492391 4.990911 0.366184 6 C 0.008458 -0.083609 -0.037942 -0.061957 0.366184 5.334702 7 C -0.062352 0.454733 -0.034138 -0.051373 -0.011326 0.384212 8 H -0.005297 -0.037801 0.006329 -0.001369 0.009698 -0.056239 9 C -0.000375 0.001151 0.000457 0.003727 -0.044022 0.330102 10 N 0.000005 0.001373 0.000157 -0.000486 0.007181 -0.094820 11 C 0.000000 -0.000027 -0.000005 0.000023 -0.000880 0.013151 12 C 0.000000 -0.000010 0.000000 0.000000 0.000117 -0.001347 13 H -0.000001 0.000009 0.000000 -0.000001 0.000012 -0.000090 14 H 0.000000 -0.000007 -0.000001 0.000003 -0.000135 0.001472 15 H 0.000000 0.000001 0.000000 0.000000 0.000004 0.000017 16 H 0.000000 0.000020 -0.000001 0.000002 0.000170 0.001809 17 H 0.000000 0.000004 0.000000 0.000001 -0.000005 0.000174 18 C 0.000134 -0.000307 -0.000349 0.000397 0.003321 0.009943 19 C -0.000005 0.000298 0.000046 -0.000134 -0.001270 -0.006321 20 H 0.000000 -0.000039 0.000002 -0.000002 -0.000115 0.000006 21 H 0.000000 0.000002 0.000000 0.000007 0.000133 0.000123 22 H 0.000002 -0.000240 -0.000021 0.000032 0.000630 0.004117 23 H -0.000122 0.000880 -0.000148 0.000153 -0.003257 0.014976 24 H -0.000004 -0.000224 0.000010 -0.000023 -0.000054 -0.000897 25 O 0.000000 -0.000646 0.000283 -0.000320 0.014366 -0.111571 26 H 0.000059 -0.001157 0.007445 -0.043204 0.430419 -0.070925 27 H -0.000259 0.007635 -0.054893 0.436905 -0.054983 0.009774 28 H -0.004824 -0.063511 0.427907 -0.043823 0.007345 -0.001287 29 H 0.396334 -0.039338 -0.004889 -0.000364 0.000241 -0.000711 30 H 0.419409 -0.048489 0.006575 -0.000248 -0.000037 0.001246 31 H 0.413759 -0.045155 -0.009866 0.000382 0.000040 -0.000486 7 8 9 10 11 12 1 C -0.062352 -0.005297 -0.000375 0.000005 0.000000 0.000000 2 C 0.454733 -0.037801 0.001151 0.001373 -0.000027 -0.000010 3 C -0.034138 0.006329 0.000457 0.000157 -0.000005 0.000000 4 C -0.051373 -0.001369 0.003727 -0.000486 0.000023 0.000000 5 C -0.011326 0.009698 -0.044022 0.007181 -0.000880 0.000117 6 C 0.384212 -0.056239 0.330102 -0.094820 0.013151 -0.001347 7 C 5.102916 0.403495 -0.039327 0.016283 -0.001804 0.000045 8 H 0.403495 0.541123 -0.002981 0.009933 -0.000816 0.000239 9 C -0.039327 -0.002981 4.642195 0.336796 -0.051040 -0.003714 10 N 0.016283 0.009933 0.336796 6.666998 0.256850 -0.030109 11 C -0.001804 -0.000816 -0.051040 0.256850 5.000913 0.316998 12 C 0.000045 0.000239 -0.003714 -0.030109 0.316998 4.947140 13 H -0.000039 0.000203 -0.000291 -0.000032 -0.040993 0.398433 14 H -0.000028 -0.000148 0.003345 -0.012192 -0.028355 0.404277 15 H 0.000012 0.000015 0.000367 0.006809 -0.041641 0.402089 16 H 0.000027 0.000097 -0.007304 -0.046037 0.392134 -0.043460 17 H 0.000050 0.000037 0.007137 -0.048676 0.419801 -0.045994 18 C -0.014311 -0.002273 -0.033632 0.282394 -0.032213 -0.000702 19 C 0.002500 0.000957 -0.002919 -0.047059 -0.009411 0.000093 20 H -0.000090 -0.000075 0.000337 0.007124 -0.000005 0.000064 21 H -0.000116 -0.000014 -0.001452 -0.005911 0.003833 0.000113 22 H 0.000622 0.000011 0.001986 -0.003413 -0.000344 -0.000050 23 H -0.010576 -0.007875 -0.012360 -0.035935 0.008003 -0.000225 24 H 0.001139 -0.000197 0.003467 -0.045331 -0.007409 0.001828 25 O 0.007614 -0.000226 0.729227 -0.154024 0.011780 -0.015150 26 H 0.009807 -0.000059 -0.001026 0.000543 -0.000200 0.000014 27 H -0.001275 0.000061 -0.000198 0.000006 0.000000 0.000000 28 H 0.009065 -0.000302 0.000073 -0.000001 0.000000 0.000000 29 H 0.001254 0.000158 -0.000006 0.000000 0.000000 0.000000 30 H -0.008205 0.002097 -0.000005 -0.000026 0.000000 0.000000 31 H 0.006872 0.000160 0.000012 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000134 2 C 0.000009 -0.000007 0.000001 0.000020 0.000004 -0.000307 3 C 0.000000 -0.000001 0.000000 -0.000001 0.000000 -0.000349 4 C -0.000001 0.000003 0.000000 0.000002 0.000001 0.000397 5 C 0.000012 -0.000135 0.000004 0.000170 -0.000005 0.003321 6 C -0.000090 0.001472 0.000017 0.001809 0.000174 0.009943 7 C -0.000039 -0.000028 0.000012 0.000027 0.000050 -0.014311 8 H 0.000203 -0.000148 0.000015 0.000097 0.000037 -0.002273 9 C -0.000291 0.003345 0.000367 -0.007304 0.007137 -0.033632 10 N -0.000032 -0.012192 0.006809 -0.046037 -0.048676 0.282394 11 C -0.040993 -0.028355 -0.041641 0.392134 0.419801 -0.032213 12 C 0.398433 0.404277 0.402089 -0.043460 -0.045994 -0.000702 13 H 0.603469 -0.034900 -0.032246 0.007832 -0.006838 0.000813 14 H -0.034900 0.544195 -0.033170 -0.009603 0.006078 0.000142 15 H -0.032246 -0.033170 0.590770 0.000933 -0.003259 -0.000195 16 H 0.007832 -0.009603 0.000933 0.560226 -0.033279 0.004145 17 H -0.006838 0.006078 -0.003259 -0.033279 0.582125 0.000023 18 C 0.000813 0.000142 -0.000195 0.004145 0.000023 4.998684 19 C 0.000155 -0.000190 0.000083 0.001400 -0.005101 0.321367 20 H -0.000010 0.000007 -0.000007 -0.000221 -0.000261 -0.036191 21 H -0.000010 -0.000015 0.000017 -0.000557 0.000662 -0.035366 22 H -0.000003 0.000013 -0.000003 -0.000090 0.000107 -0.032360 23 H -0.000305 0.000138 0.000002 -0.000818 0.000896 0.415513 24 H 0.000250 0.000177 -0.000371 -0.000970 -0.005477 0.416605 25 O 0.000134 0.010910 -0.000360 0.015498 0.001437 0.002605 26 H 0.000001 -0.000025 0.000001 0.000158 0.000002 -0.000137 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000014 30 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000086 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000018 19 20 21 22 23 24 1 C -0.000005 0.000000 0.000000 0.000002 -0.000122 -0.000004 2 C 0.000298 -0.000039 0.000002 -0.000240 0.000880 -0.000224 3 C 0.000046 0.000002 0.000000 -0.000021 -0.000148 0.000010 4 C -0.000134 -0.000002 0.000007 0.000032 0.000153 -0.000023 5 C -0.001270 -0.000115 0.000133 0.000630 -0.003257 -0.000054 6 C -0.006321 0.000006 0.000123 0.004117 0.014976 -0.000897 7 C 0.002500 -0.000090 -0.000116 0.000622 -0.010576 0.001139 8 H 0.000957 -0.000075 -0.000014 0.000011 -0.007875 -0.000197 9 C -0.002919 0.000337 -0.001452 0.001986 -0.012360 0.003467 10 N -0.047059 0.007124 -0.005911 -0.003413 -0.035935 -0.045331 11 C -0.009411 -0.000005 0.003833 -0.000344 0.008003 -0.007409 12 C 0.000093 0.000064 0.000113 -0.000050 -0.000225 0.001828 13 H 0.000155 -0.000010 -0.000010 -0.000003 -0.000305 0.000250 14 H -0.000190 0.000007 -0.000015 0.000013 0.000138 0.000177 15 H 0.000083 -0.000007 0.000017 -0.000003 0.000002 -0.000371 16 H 0.001400 -0.000221 -0.000557 -0.000090 -0.000818 -0.000970 17 H -0.005101 -0.000261 0.000662 0.000107 0.000896 -0.005477 18 C 0.321367 -0.036191 -0.035366 -0.032360 0.415513 0.416605 19 C 4.979272 0.395478 0.406916 0.392043 -0.053612 -0.057016 20 H 0.395478 0.583043 -0.034513 -0.028392 -0.002003 -0.000387 21 H 0.406916 -0.034513 0.576868 -0.034610 0.006568 -0.006918 22 H 0.392043 -0.028392 -0.034610 0.572164 -0.006623 0.007714 23 H -0.053612 -0.002003 0.006568 -0.006623 0.536732 -0.024346 24 H -0.057016 -0.000387 -0.006918 0.007714 -0.024346 0.575082 25 O -0.000035 -0.000023 0.000038 -0.000391 -0.000051 -0.000416 26 H 0.000365 -0.000043 0.000003 0.000174 -0.000228 -0.000003 27 H -0.000001 0.000000 0.000000 0.000000 0.000005 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000043 0.000000 30 H -0.000005 0.000001 0.000000 0.000002 -0.000111 0.000021 31 H 0.000000 0.000000 0.000000 0.000001 -0.000034 -0.000001 25 26 27 28 29 30 1 C 0.000000 0.000059 -0.000259 -0.004824 0.396334 0.419409 2 C -0.000646 -0.001157 0.007635 -0.063511 -0.039338 -0.048489 3 C 0.000283 0.007445 -0.054893 0.427907 -0.004889 0.006575 4 C -0.000320 -0.043204 0.436905 -0.043823 -0.000364 -0.000248 5 C 0.014366 0.430419 -0.054983 0.007345 0.000241 -0.000037 6 C -0.111571 -0.070925 0.009774 -0.001287 -0.000711 0.001246 7 C 0.007614 0.009807 -0.001275 0.009065 0.001254 -0.008205 8 H -0.000226 -0.000059 0.000061 -0.000302 0.000158 0.002097 9 C 0.729227 -0.001026 -0.000198 0.000073 -0.000006 -0.000005 10 N -0.154024 0.000543 0.000006 -0.000001 0.000000 -0.000026 11 C 0.011780 -0.000200 0.000000 0.000000 0.000000 0.000000 12 C -0.015150 0.000014 0.000000 0.000000 0.000000 0.000000 13 H 0.000134 0.000001 0.000000 0.000000 0.000000 -0.000001 14 H 0.010910 -0.000025 0.000000 0.000000 0.000000 0.000000 15 H -0.000360 0.000001 0.000000 0.000000 0.000000 0.000000 16 H 0.015498 0.000158 0.000000 0.000000 0.000000 0.000000 17 H 0.001437 0.000002 0.000000 0.000000 0.000000 0.000000 18 C 0.002605 -0.000137 0.000008 0.000000 -0.000014 0.000086 19 C -0.000035 0.000365 -0.000001 0.000000 0.000000 -0.000005 20 H -0.000023 -0.000043 0.000000 0.000000 0.000000 0.000001 21 H 0.000038 0.000003 0.000000 0.000000 0.000000 0.000000 22 H -0.000391 0.000174 0.000000 0.000000 0.000000 0.000002 23 H -0.000051 -0.000228 0.000005 0.000002 0.000043 -0.000111 24 H -0.000416 -0.000003 0.000000 0.000000 0.000000 0.000021 25 O 7.863011 0.010566 -0.000021 0.000000 -0.000001 0.000002 26 H 0.010566 0.535570 -0.008387 -0.000247 -0.000001 -0.000004 27 H -0.000021 -0.008387 0.573382 -0.008778 0.000006 0.000020 28 H 0.000000 -0.000247 -0.008778 0.571153 0.000687 -0.000142 29 H -0.000001 -0.000001 0.000006 0.000687 0.583456 -0.032144 30 H 0.000002 -0.000004 0.000020 -0.000142 -0.032144 0.586986 31 H 0.000000 -0.000002 -0.000024 0.001809 -0.037512 -0.032410 31 1 C 0.413759 2 C -0.045155 3 C -0.009866 4 C 0.000382 5 C 0.000040 6 C -0.000486 7 C 0.006872 8 H 0.000160 9 C 0.000012 10 N -0.000001 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.000018 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000001 23 H -0.000034 24 H -0.000001 25 O 0.000000 26 H -0.000002 27 H -0.000024 28 H 0.001809 29 H -0.037512 30 H -0.032410 31 H 0.585634 Mulliken charges: 1 1 C -0.372293 2 C 0.094702 3 C -0.127171 4 C -0.077150 5 C -0.131913 6 C 0.047736 7 C -0.165687 8 H 0.141058 9 C 0.140272 10 N -0.068399 11 C -0.208344 12 C -0.330685 13 H 0.104447 14 H 0.148015 15 H 0.110133 16 H 0.157889 17 H 0.130356 18 C -0.268150 19 C -0.317891 20 H 0.116315 21 H 0.124201 22 H 0.126922 23 H 0.174720 24 H 0.143753 25 O -0.384237 26 H 0.130521 27 H 0.101019 28 H 0.104875 29 H 0.132801 30 H 0.105383 31 H 0.116803 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017306 2 C 0.094702 3 C -0.022297 4 C 0.023869 5 C -0.001392 6 C 0.047736 7 C -0.024628 9 C 0.140272 10 N -0.068399 11 C 0.079901 12 C 0.031910 18 C 0.050323 19 C 0.049546 25 O -0.384237 APT charges: 1 1 C 0.038638 2 C 0.071178 3 C -0.073103 4 C -0.008448 5 C -0.081961 6 C -0.081919 7 C -0.102627 8 H 0.045597 9 C 1.186060 10 N -0.845103 11 C 0.350269 12 C 0.002118 13 H -0.009092 14 H 0.025373 15 H -0.016877 16 H -0.017739 17 H -0.028214 18 C 0.349674 19 C -0.013186 20 H -0.011125 21 H -0.001739 22 H 0.003832 23 H -0.009113 24 H -0.036279 25 O -0.851091 26 H 0.065322 27 H 0.032849 28 H 0.034573 29 H -0.011181 30 H -0.001559 31 H -0.005126 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020772 2 C 0.071178 3 C -0.038530 4 C 0.024400 5 C -0.016639 6 C -0.081919 7 C -0.057030 9 C 1.186060 10 N -0.845103 11 C 0.304316 12 C 0.001522 18 C 0.304283 19 C -0.022218 25 O -0.851091 Electronic spatial extent (au): = 3253.6328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7067 Y= -2.0676 Z= 3.0919 Tot= 3.7861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.7235 YY= -83.1407 ZZ= -90.9945 XY= -2.3763 XZ= 3.8402 YZ= 3.2535 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5627 YY= 0.1455 ZZ= -7.7083 XY= -2.3763 XZ= 3.8402 YZ= 3.2535 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0306 YYY= 5.2456 ZZZ= 8.9533 XYY= -9.3414 XXY= -4.1019 XXZ= 5.4119 XZZ= 6.5768 YZZ= -10.3895 YYZ= 4.0087 XYZ= 2.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2800.3858 YYYY= -731.5063 ZZZZ= -720.0613 XXXY= 2.5753 XXXZ= -17.5945 YYYX= -12.5860 YYYZ= -2.9476 ZZZX= 9.0655 ZZZY= 0.6066 XXYY= -609.7699 XXZZ= -636.6089 YYZZ= -262.6975 XXYZ= 5.6029 YYXZ= 7.7805 ZZXY= -1.0439 N-N= 8.957179651687D+02 E-N=-3.179342569410D+03 KE= 5.939472803265D+02 Exact polarizability: 179.392 -0.224 142.771 -4.596 -1.591 114.782 Approx polarizability: 200.074 0.564 192.509 -7.581 -7.363 146.357 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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 --- -17.2765 -8.6857 -0.0009 -0.0003 0.0003 8.6446 Low frequencies --- 30.2439 46.6330 59.6418 Diagonal vibrational polarizability: 25.2126074 16.1203358 28.8928037 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 -- 29.7406 46.3419 59.5959 Red. masses -- 3.5290 3.2018 2.7970 Frc consts -- 0.0018 0.0041 0.0059 IR Inten -- 0.7861 0.0487 0.7348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.10 -0.06 0.04 0.18 0.05 -0.02 0.06 2 6 -0.01 0.01 -0.01 -0.02 0.03 0.07 0.01 0.00 0.01 3 6 0.03 0.01 0.13 0.01 0.05 0.01 -0.01 -0.01 -0.02 4 6 0.05 0.00 0.20 0.03 0.03 -0.08 -0.04 0.00 -0.05 5 6 0.04 -0.01 0.13 0.03 -0.01 -0.09 -0.04 0.03 -0.05 6 6 0.01 -0.02 -0.02 0.00 -0.04 -0.03 -0.01 0.05 -0.02 7 6 -0.01 -0.01 -0.09 -0.03 -0.02 0.04 0.01 0.03 0.00 8 1 -0.04 -0.01 -0.19 -0.06 -0.04 0.08 0.03 0.04 0.02 9 6 0.00 -0.03 -0.08 0.00 -0.04 -0.03 -0.01 0.07 -0.03 10 7 0.02 0.05 -0.03 0.01 -0.05 -0.04 0.01 0.14 0.00 11 6 0.02 0.08 -0.01 0.03 0.08 0.03 0.00 0.09 -0.04 12 6 0.10 -0.07 0.13 0.16 0.16 0.00 -0.02 -0.13 0.14 13 1 0.13 -0.04 0.26 0.23 0.13 -0.07 -0.04 -0.08 0.34 14 1 0.11 -0.21 0.07 0.19 0.17 -0.02 -0.03 -0.29 0.09 15 1 0.10 -0.06 0.15 0.17 0.26 0.06 -0.02 -0.20 0.11 16 1 -0.04 0.06 -0.16 -0.04 0.11 0.09 -0.03 0.04 -0.25 17 1 0.02 0.24 0.04 0.00 0.08 0.04 0.03 0.28 0.00 18 6 0.00 0.02 -0.04 0.00 -0.12 -0.06 0.03 -0.04 -0.06 19 6 -0.17 0.06 -0.04 -0.17 -0.13 -0.02 0.06 -0.19 0.10 20 1 -0.16 0.04 -0.04 -0.15 -0.19 -0.04 0.09 -0.35 0.04 21 1 -0.21 0.19 -0.01 -0.21 0.00 0.02 0.06 -0.20 0.13 22 1 -0.27 -0.02 -0.07 -0.27 -0.20 0.00 0.06 -0.16 0.24 23 1 0.03 -0.10 -0.09 0.03 -0.24 -0.11 0.02 -0.02 -0.08 24 1 0.09 0.09 -0.01 0.09 -0.06 -0.07 0.01 -0.08 -0.19 25 8 -0.03 -0.10 -0.14 0.01 -0.01 0.00 -0.04 0.03 -0.07 26 1 0.06 -0.02 0.18 0.05 -0.03 -0.16 -0.06 0.04 -0.07 27 1 0.08 0.00 0.32 0.05 0.05 -0.13 -0.06 0.00 -0.08 28 1 0.04 0.02 0.19 0.01 0.08 0.03 -0.01 -0.03 -0.02 29 1 0.03 0.06 -0.13 -0.09 -0.01 0.21 -0.07 0.01 0.11 30 1 -0.06 0.00 -0.08 -0.07 0.04 0.22 0.09 0.00 -0.06 31 1 -0.08 0.02 -0.15 -0.03 0.12 0.21 0.14 -0.06 0.16 4 5 6 A A A Frequencies -- 73.2215 80.8383 105.3088 Red. masses -- 1.5953 1.6945 2.6024 Frc consts -- 0.0050 0.0065 0.0170 IR Inten -- 0.7373 1.2503 1.9585 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.05 -0.08 0.02 -0.03 -0.06 0.03 -0.08 2 6 0.04 -0.01 0.00 -0.04 0.00 -0.03 -0.03 0.01 -0.01 3 6 0.02 -0.02 0.02 -0.02 0.02 -0.02 -0.03 0.02 -0.11 4 6 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 0.01 -0.07 5 6 0.00 0.02 0.00 0.01 -0.02 0.02 0.01 -0.01 0.05 6 6 0.01 0.03 -0.02 -0.01 -0.04 0.00 0.01 -0.02 0.14 7 6 0.03 0.02 -0.02 -0.04 -0.02 -0.01 -0.01 -0.01 0.13 8 1 0.05 0.03 -0.04 -0.05 -0.03 -0.02 -0.01 -0.02 0.18 9 6 0.02 0.03 0.00 -0.01 -0.05 -0.01 0.00 -0.01 0.08 10 7 -0.01 -0.03 -0.02 0.00 0.01 0.02 0.07 -0.01 0.00 11 6 -0.01 -0.06 0.00 0.01 0.04 0.03 0.04 0.04 -0.10 12 6 -0.03 -0.06 -0.01 0.04 0.09 0.01 0.00 -0.06 -0.03 13 1 -0.05 -0.05 -0.01 0.07 0.07 -0.03 0.07 -0.05 0.08 14 1 -0.02 -0.04 -0.01 0.05 0.10 0.01 -0.08 -0.17 -0.01 15 1 -0.03 -0.08 -0.01 0.05 0.12 0.03 -0.02 -0.03 -0.12 16 1 0.02 -0.06 0.00 -0.01 0.06 0.07 -0.04 0.02 -0.22 17 1 -0.02 -0.07 0.00 0.00 0.02 0.03 0.12 0.16 -0.11 18 6 -0.04 -0.01 -0.02 0.01 0.03 0.03 0.16 -0.04 0.01 19 6 -0.12 0.03 -0.04 0.12 0.00 0.03 -0.06 0.05 -0.02 20 1 -0.13 0.05 -0.03 0.09 0.01 0.03 0.11 0.02 0.00 21 1 -0.14 0.09 -0.03 0.15 -0.09 0.03 -0.15 0.31 -0.10 22 1 -0.16 0.00 -0.08 0.19 0.06 0.04 -0.29 -0.13 0.01 23 1 -0.02 -0.06 -0.04 -0.01 0.11 0.05 0.22 -0.25 0.03 24 1 0.00 0.03 0.02 -0.05 -0.02 0.01 0.34 0.09 0.03 25 8 0.04 0.07 0.04 -0.02 -0.09 -0.05 -0.08 0.01 0.06 26 1 -0.02 0.03 0.00 0.03 -0.03 0.03 0.02 -0.02 0.05 27 1 -0.02 -0.02 0.02 0.03 0.01 0.01 -0.01 0.02 -0.15 28 1 0.02 -0.04 0.04 -0.02 0.04 -0.04 -0.05 0.04 -0.24 29 1 -0.38 0.18 0.22 -0.50 0.27 0.13 -0.13 0.13 -0.06 30 1 0.18 -0.05 -0.44 -0.01 -0.04 -0.52 -0.06 -0.01 -0.21 31 1 0.40 -0.21 0.41 0.24 -0.14 0.31 0.00 -0.03 -0.02 7 8 9 A A A Frequencies -- 132.4897 189.4812 212.6430 Red. masses -- 3.6453 4.3483 1.3044 Frc consts -- 0.0377 0.0920 0.0347 IR Inten -- 0.5137 1.1804 0.4343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.21 -0.04 -0.05 0.01 0.00 -0.06 2 6 -0.05 0.00 0.00 0.04 0.05 0.04 0.01 0.00 0.03 3 6 -0.04 0.00 0.02 -0.05 0.01 -0.06 0.01 0.00 0.08 4 6 -0.04 -0.01 0.02 -0.10 0.05 -0.01 -0.01 0.00 0.00 5 6 -0.04 -0.01 0.00 -0.07 0.13 0.09 -0.02 0.01 -0.09 6 6 -0.04 -0.01 -0.01 -0.02 0.16 0.13 -0.01 0.01 -0.04 7 6 -0.04 -0.01 -0.01 0.04 0.14 0.14 0.00 0.01 0.01 8 1 -0.05 -0.01 -0.01 0.10 0.17 0.17 0.01 0.01 0.01 9 6 -0.03 0.02 0.00 -0.04 -0.01 0.00 -0.01 0.00 -0.01 10 7 -0.04 -0.12 -0.10 -0.06 -0.10 -0.04 -0.03 -0.01 0.01 11 6 -0.02 0.00 0.01 -0.04 -0.06 0.02 -0.02 -0.01 0.03 12 6 0.22 -0.09 0.15 0.13 0.03 0.00 -0.01 0.01 0.02 13 1 0.29 -0.09 0.22 0.16 0.00 -0.11 -0.04 0.01 -0.02 14 1 0.29 -0.24 0.04 0.24 0.06 -0.06 0.03 0.05 0.00 15 1 0.24 0.00 0.27 0.16 0.11 0.15 0.00 -0.01 0.05 16 1 -0.11 0.00 -0.07 -0.06 -0.04 0.10 -0.01 -0.01 0.06 17 1 -0.06 0.15 0.08 -0.09 -0.09 0.04 -0.04 -0.03 0.03 18 6 -0.01 -0.02 -0.05 -0.05 -0.05 -0.02 0.00 -0.01 0.02 19 6 0.15 0.05 -0.16 0.00 -0.03 -0.06 0.03 0.00 0.00 20 1 0.16 0.17 -0.12 -0.02 0.02 -0.04 0.56 -0.14 0.06 21 1 0.18 -0.06 -0.24 0.02 -0.09 -0.07 -0.09 0.35 -0.39 22 1 0.23 0.10 -0.22 0.05 -0.01 -0.09 -0.33 -0.20 0.32 23 1 -0.03 0.08 0.02 -0.06 -0.02 0.02 0.01 -0.04 0.06 24 1 -0.07 -0.06 -0.03 -0.07 -0.06 -0.01 0.04 0.01 0.00 25 8 -0.02 0.17 0.12 -0.04 -0.18 -0.11 0.03 -0.01 0.00 26 1 -0.04 -0.01 0.00 -0.13 0.17 0.10 -0.03 0.01 -0.16 27 1 -0.03 0.00 0.03 -0.16 0.02 -0.08 -0.01 0.00 0.00 28 1 -0.04 0.00 0.03 -0.06 -0.04 -0.17 0.02 -0.01 0.14 29 1 -0.06 0.01 0.00 0.26 -0.06 -0.07 0.02 0.08 -0.08 30 1 -0.07 -0.01 0.00 0.34 0.05 -0.09 0.01 -0.01 -0.12 31 1 -0.06 0.01 -0.01 0.19 -0.22 -0.07 0.00 -0.06 -0.07 10 11 12 A A A Frequencies -- 216.9850 246.4115 296.1663 Red. masses -- 2.1992 1.1442 4.1101 Frc consts -- 0.0610 0.0409 0.2124 IR Inten -- 1.5902 1.2467 0.2313 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.15 0.03 0.00 0.00 0.03 0.02 -0.02 2 6 -0.02 0.01 -0.12 0.01 0.01 -0.01 0.09 -0.03 0.05 3 6 -0.02 0.01 -0.15 0.01 0.01 0.01 0.13 0.02 -0.10 4 6 0.00 0.00 0.02 0.01 0.01 0.00 0.15 0.01 -0.01 5 6 0.02 0.00 0.16 0.00 0.01 -0.01 0.15 -0.04 0.07 6 6 0.00 0.01 -0.01 0.00 0.01 -0.02 0.05 -0.08 0.06 7 6 -0.02 0.01 -0.14 0.00 0.01 -0.03 0.09 -0.09 0.15 8 1 -0.02 0.02 -0.18 0.01 0.01 -0.04 0.10 -0.09 0.21 9 6 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.04 -0.01 -0.05 10 7 -0.01 -0.01 0.01 -0.02 -0.04 0.01 -0.08 0.01 -0.04 11 6 -0.01 -0.01 0.01 -0.03 0.03 -0.01 -0.08 0.07 0.07 12 6 0.00 0.01 0.01 -0.03 0.01 0.01 -0.13 0.05 0.09 13 1 -0.02 0.01 -0.01 0.49 -0.06 0.20 -0.17 0.07 0.14 14 1 0.02 0.03 0.00 -0.44 -0.32 0.16 -0.17 0.05 0.12 15 1 0.01 0.00 0.03 -0.13 0.44 -0.37 -0.14 0.00 0.03 16 1 0.00 -0.01 0.03 -0.11 0.03 -0.06 -0.10 0.08 0.07 17 1 -0.01 -0.02 0.01 0.01 0.10 -0.02 -0.11 0.08 0.09 18 6 0.00 0.00 0.01 -0.01 -0.02 0.02 -0.16 -0.01 -0.08 19 6 0.03 0.01 -0.01 0.01 0.00 0.00 0.01 -0.03 -0.12 20 1 0.40 -0.08 0.03 0.01 0.02 0.01 0.19 0.00 -0.08 21 1 -0.06 0.25 -0.28 0.01 -0.02 -0.01 0.00 -0.03 -0.32 22 1 -0.22 -0.13 0.21 0.02 0.00 -0.01 -0.02 -0.02 -0.03 23 1 0.00 -0.01 0.02 -0.01 -0.01 0.03 -0.20 0.14 -0.07 24 1 0.01 0.00 0.00 -0.01 -0.02 0.03 -0.28 -0.09 -0.09 25 8 0.01 -0.02 0.00 0.03 -0.02 0.02 -0.12 0.06 -0.04 26 1 0.04 0.01 0.35 0.01 0.01 -0.01 0.22 -0.09 0.06 27 1 0.00 0.00 0.08 0.01 0.01 0.01 0.16 0.01 -0.06 28 1 -0.03 0.00 -0.20 0.01 0.01 0.03 0.11 0.06 -0.26 29 1 -0.03 -0.25 0.21 0.03 -0.02 0.00 0.03 0.09 -0.04 30 1 0.05 0.05 0.31 0.05 0.01 0.00 -0.02 -0.03 -0.05 31 1 0.06 0.13 0.19 0.03 -0.02 0.00 0.01 0.02 -0.03 13 14 15 A A A Frequencies -- 315.3180 345.8712 368.8889 Red. masses -- 2.2516 3.3623 2.7657 Frc consts -- 0.1319 0.2370 0.2217 IR Inten -- 0.9587 2.7999 4.3982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.00 -0.13 0.04 0.01 -0.11 0.09 0.02 2 6 0.02 -0.03 0.03 0.02 -0.04 0.03 0.14 -0.06 -0.02 3 6 -0.01 -0.04 -0.03 -0.05 -0.08 -0.02 0.11 -0.09 -0.01 4 6 -0.03 -0.04 0.01 -0.11 -0.06 0.02 -0.02 -0.03 -0.01 5 6 -0.02 -0.02 0.04 -0.09 0.02 0.05 -0.02 0.06 0.00 6 6 0.02 0.01 0.03 0.02 0.07 0.02 0.01 0.08 0.01 7 6 0.03 -0.02 0.07 0.04 0.03 0.06 0.14 0.00 -0.02 8 1 0.04 -0.01 0.10 0.07 0.05 0.06 0.24 0.06 -0.05 9 6 0.03 0.06 -0.04 0.08 0.05 -0.02 -0.03 0.02 0.02 10 7 0.03 0.06 -0.03 0.05 0.06 0.01 -0.09 -0.08 -0.01 11 6 0.06 -0.13 0.00 0.07 0.02 0.11 -0.12 0.04 -0.10 12 6 0.11 -0.05 -0.06 -0.10 0.04 0.07 0.03 0.00 -0.03 13 1 0.43 -0.12 -0.08 -0.10 0.05 0.12 -0.03 0.01 -0.04 14 1 -0.05 -0.16 0.01 -0.25 0.06 0.18 0.20 -0.02 -0.15 15 1 0.07 0.25 -0.19 -0.14 0.00 -0.13 0.07 -0.02 0.18 16 1 0.21 -0.14 0.11 0.16 0.02 0.19 -0.29 0.06 -0.22 17 1 -0.02 -0.26 0.02 0.01 -0.09 0.11 -0.03 0.22 -0.10 18 6 -0.09 0.11 -0.03 0.03 -0.09 -0.07 0.00 0.00 0.06 19 6 -0.03 0.00 0.08 0.02 -0.02 -0.17 0.00 0.01 0.07 20 1 0.11 -0.19 0.04 0.01 0.15 -0.11 -0.04 -0.02 0.05 21 1 -0.06 0.06 0.01 0.02 -0.03 -0.23 0.01 -0.02 0.12 22 1 -0.11 -0.01 0.31 0.04 -0.04 -0.33 0.02 0.02 0.08 23 1 -0.13 0.25 -0.09 0.05 -0.14 -0.08 0.01 -0.04 0.12 24 1 -0.23 0.02 -0.02 0.09 -0.06 -0.11 0.04 0.03 0.06 25 8 -0.02 0.06 -0.06 0.18 -0.05 -0.05 0.03 -0.04 0.01 26 1 -0.04 0.00 0.05 -0.17 0.07 0.08 -0.06 0.08 0.01 27 1 -0.04 -0.04 -0.02 -0.15 -0.08 0.00 -0.11 -0.09 -0.01 28 1 -0.02 -0.06 -0.10 -0.06 -0.14 -0.09 0.12 -0.19 -0.01 29 1 -0.09 0.09 -0.01 -0.15 0.14 0.00 -0.18 0.19 0.03 30 1 -0.18 -0.05 0.00 -0.29 -0.07 0.02 -0.36 -0.09 0.06 31 1 -0.10 0.10 -0.01 -0.15 0.19 -0.01 -0.11 0.37 0.02 16 17 18 A A A Frequencies -- 395.6045 440.9811 473.8699 Red. masses -- 3.8015 2.5815 2.7960 Frc consts -- 0.3505 0.2958 0.3699 IR Inten -- 10.7650 3.7022 1.5573 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 2 6 -0.08 0.01 0.06 0.00 0.00 -0.10 0.01 0.00 0.20 3 6 -0.09 0.03 -0.10 0.01 0.01 -0.10 -0.01 0.01 0.01 4 6 0.01 -0.01 0.10 0.03 0.00 0.17 -0.01 0.01 -0.13 5 6 0.01 -0.04 0.05 -0.01 0.01 -0.09 0.03 -0.03 0.15 6 6 0.00 -0.03 -0.09 -0.03 0.01 -0.11 -0.01 -0.02 -0.06 7 6 -0.06 -0.01 0.17 0.02 -0.01 0.11 -0.02 -0.02 -0.07 8 1 -0.10 -0.05 0.32 0.07 -0.01 0.33 -0.07 -0.02 -0.29 9 6 0.04 -0.03 -0.08 -0.04 0.02 -0.08 -0.02 0.01 -0.11 10 7 -0.03 -0.04 -0.04 -0.07 0.00 -0.03 -0.08 -0.03 -0.06 11 6 -0.06 0.11 -0.12 -0.05 -0.07 0.07 -0.07 -0.04 0.05 12 6 -0.01 0.00 -0.03 -0.01 0.01 0.03 -0.02 0.01 0.04 13 1 -0.11 0.04 0.03 0.08 -0.03 -0.02 0.03 -0.01 0.00 14 1 0.11 -0.04 -0.12 -0.04 0.01 0.05 -0.03 0.01 0.04 15 1 0.03 -0.10 0.08 -0.02 0.11 0.03 -0.03 0.08 0.05 16 1 -0.24 0.11 -0.29 0.07 -0.07 0.20 0.00 -0.04 0.14 17 1 0.05 0.30 -0.13 -0.14 -0.20 0.09 -0.15 -0.12 0.07 18 6 -0.07 0.07 -0.01 0.13 -0.02 0.03 0.11 0.02 0.01 19 6 -0.02 0.00 0.06 0.02 0.01 0.05 0.02 0.02 0.07 20 1 0.02 -0.12 0.02 -0.11 0.00 0.02 -0.10 -0.07 0.01 21 1 -0.02 0.00 0.07 0.02 0.02 0.19 0.02 0.03 0.22 22 1 -0.02 0.03 0.20 0.03 0.00 -0.03 0.02 0.02 0.07 23 1 -0.09 0.17 -0.02 0.21 -0.27 0.17 0.18 -0.21 0.14 24 1 -0.16 0.01 0.03 0.37 0.12 -0.04 0.32 0.15 -0.04 25 8 0.28 0.00 0.03 -0.04 0.06 -0.06 0.04 0.06 -0.06 26 1 0.01 -0.04 0.10 -0.01 0.01 -0.13 0.06 -0.04 0.30 27 1 0.07 0.01 0.18 0.06 -0.01 0.44 -0.03 0.03 -0.38 28 1 -0.12 0.09 -0.28 0.00 0.01 -0.14 -0.03 0.03 -0.13 29 1 0.07 -0.04 -0.04 -0.05 -0.09 0.05 0.12 0.21 -0.10 30 1 0.10 0.01 -0.05 0.01 0.02 0.05 -0.01 -0.04 -0.13 31 1 -0.01 -0.20 -0.04 0.04 0.06 0.05 -0.07 -0.15 -0.10 19 20 21 A A A Frequencies -- 523.2822 534.2012 598.9399 Red. masses -- 3.5330 4.4994 3.9362 Frc consts -- 0.5700 0.7565 0.8319 IR Inten -- 5.1610 0.6668 1.8803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.13 0.00 0.17 0.27 0.00 -0.02 -0.02 0.02 2 6 -0.05 -0.07 0.05 0.12 0.15 0.04 0.05 -0.05 0.23 3 6 0.06 0.02 -0.01 -0.09 0.02 -0.03 0.03 -0.02 -0.14 4 6 0.09 0.03 -0.02 -0.12 -0.01 0.04 0.00 0.02 0.07 5 6 0.08 0.06 0.01 -0.11 -0.21 0.01 -0.01 0.12 -0.02 6 6 -0.03 0.01 -0.02 0.00 -0.13 -0.09 -0.08 0.07 -0.27 7 6 -0.05 -0.01 0.00 0.08 -0.12 -0.02 0.00 0.05 -0.05 8 1 -0.01 0.02 -0.02 -0.06 -0.20 0.03 0.09 0.10 -0.02 9 6 -0.04 0.09 0.05 -0.02 0.01 0.02 -0.02 -0.10 0.00 10 7 -0.07 0.24 0.15 -0.02 0.12 0.10 0.08 -0.03 0.06 11 6 -0.13 -0.06 -0.06 -0.05 -0.02 -0.04 0.14 0.03 0.00 12 6 0.07 -0.04 -0.06 0.04 -0.02 -0.04 0.02 -0.02 -0.03 13 1 0.28 -0.12 -0.18 0.14 -0.06 -0.10 -0.08 0.02 0.02 14 1 0.23 -0.11 -0.19 0.13 -0.06 -0.11 -0.05 0.03 0.04 15 1 0.12 0.23 0.19 0.06 0.10 0.09 0.00 -0.15 -0.16 16 1 0.00 -0.10 -0.09 -0.02 -0.04 -0.08 0.08 0.03 -0.05 17 1 -0.09 -0.08 -0.08 0.00 0.00 -0.06 0.20 0.07 -0.02 18 6 -0.02 -0.09 0.05 -0.04 -0.07 0.05 -0.03 -0.06 0.07 19 6 0.01 -0.02 -0.07 0.00 -0.01 -0.04 -0.01 0.00 0.00 20 1 0.04 0.27 0.04 0.05 0.18 0.04 0.05 0.15 0.07 21 1 0.01 -0.05 -0.24 0.00 -0.03 -0.17 -0.02 0.01 -0.11 22 1 0.05 -0.04 -0.29 0.02 -0.03 -0.18 -0.02 -0.03 -0.09 23 1 0.01 -0.21 0.07 -0.03 -0.08 0.04 -0.08 0.09 -0.03 24 1 0.11 -0.04 -0.10 -0.01 -0.06 -0.02 -0.17 -0.14 0.13 25 8 0.06 -0.02 0.00 0.00 -0.01 0.01 -0.12 0.00 0.05 26 1 0.13 0.03 0.04 -0.08 -0.23 0.07 0.01 0.13 0.23 27 1 0.06 0.01 -0.05 0.01 0.06 0.08 -0.07 -0.04 0.23 28 1 0.06 0.13 -0.04 -0.10 -0.17 -0.10 -0.01 -0.02 -0.39 29 1 -0.03 -0.10 -0.02 0.19 0.33 -0.02 0.10 0.28 -0.10 30 1 -0.03 -0.12 -0.03 0.15 0.25 -0.03 -0.11 -0.13 -0.13 31 1 -0.08 -0.20 -0.02 0.14 0.24 -0.02 -0.13 -0.14 -0.10 22 23 24 A A A Frequencies -- 649.5842 709.7006 728.9382 Red. masses -- 4.7781 4.3056 2.5229 Frc consts -- 1.1879 1.2777 0.7898 IR Inten -- 12.6945 1.9991 8.8471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.04 -0.09 -0.02 -0.02 -0.05 0.02 2 6 -0.07 0.04 -0.03 0.02 -0.03 -0.11 0.02 -0.01 0.10 3 6 -0.15 -0.05 0.04 0.12 0.09 0.08 0.01 0.06 -0.08 4 6 0.06 -0.18 -0.03 -0.14 0.26 -0.07 -0.02 0.09 0.16 5 6 0.07 -0.06 0.00 -0.10 0.01 0.10 -0.05 -0.03 -0.09 6 6 0.18 0.04 0.01 -0.09 -0.05 -0.04 0.02 -0.03 0.16 7 6 -0.03 0.15 0.02 0.06 -0.17 0.08 0.01 -0.07 -0.11 8 1 -0.11 0.10 0.00 0.11 -0.16 0.22 -0.04 -0.06 -0.46 9 6 0.15 0.06 -0.09 0.01 0.03 -0.11 0.04 0.11 0.03 10 7 0.00 -0.08 0.06 0.01 -0.05 0.01 0.00 -0.04 -0.02 11 6 0.00 0.00 0.00 0.11 0.03 0.01 0.01 0.00 0.01 12 6 0.00 0.00 -0.02 0.03 -0.01 -0.02 0.00 0.00 0.00 13 1 -0.03 -0.01 -0.08 -0.08 0.02 0.00 -0.03 0.00 -0.02 14 1 0.01 0.06 0.00 -0.07 0.05 0.06 -0.02 0.04 0.03 15 1 0.00 -0.01 -0.02 0.00 -0.15 -0.18 -0.01 -0.02 -0.03 16 1 -0.22 0.01 -0.20 0.01 0.03 -0.07 -0.06 0.00 -0.05 17 1 0.17 0.25 -0.04 0.16 0.12 0.01 0.04 0.07 0.01 18 6 -0.09 -0.16 0.21 -0.06 -0.10 0.13 -0.02 -0.02 0.03 19 6 0.00 0.01 0.06 0.00 0.00 0.05 0.00 0.00 0.01 20 1 0.11 0.35 0.21 0.07 0.25 0.16 0.02 0.04 0.03 21 1 0.01 -0.05 -0.19 0.00 -0.02 -0.12 0.01 -0.03 -0.02 22 1 0.05 -0.01 -0.15 0.02 -0.01 -0.10 0.02 0.02 0.01 23 1 -0.08 -0.18 0.19 -0.06 -0.08 0.12 -0.01 -0.05 0.03 24 1 -0.03 -0.12 0.19 -0.06 -0.10 0.13 0.01 0.01 0.03 25 8 -0.08 0.14 -0.18 0.03 0.08 -0.10 0.02 0.01 -0.06 26 1 -0.11 0.05 -0.02 0.08 -0.08 0.19 -0.05 -0.07 -0.57 27 1 0.14 -0.13 -0.08 -0.18 0.24 -0.09 -0.02 0.12 -0.08 28 1 -0.14 0.04 0.06 0.15 -0.04 0.27 -0.05 0.04 -0.49 29 1 -0.05 -0.03 0.02 -0.09 -0.25 0.03 0.03 0.00 -0.02 30 1 -0.02 0.03 0.03 0.02 -0.04 0.03 -0.02 -0.06 -0.01 31 1 -0.01 0.04 0.02 0.02 -0.07 0.04 -0.06 -0.14 -0.02 25 26 27 A A A Frequencies -- 769.3433 797.1225 800.3180 Red. masses -- 2.4876 1.2322 1.1760 Frc consts -- 0.8675 0.4613 0.4438 IR Inten -- 30.5254 10.7404 2.1389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.02 0.04 -0.03 0.00 0.00 0.02 0.01 -0.01 0.00 4 6 0.00 0.02 -0.06 -0.01 0.01 0.02 0.00 0.00 0.00 5 6 -0.01 -0.06 -0.04 0.00 0.01 0.02 0.00 0.01 0.00 6 6 0.03 -0.01 -0.07 0.00 0.00 -0.01 -0.01 0.00 0.00 7 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.02 -0.07 0.24 0.01 0.01 -0.01 0.00 0.01 -0.01 9 6 0.07 0.23 0.18 0.01 -0.04 -0.03 0.00 -0.04 -0.01 10 7 0.00 -0.07 -0.02 0.02 0.01 0.02 0.00 0.02 0.02 11 6 -0.02 -0.04 0.02 -0.04 -0.05 0.03 0.02 -0.05 0.05 12 6 -0.01 0.01 0.02 -0.02 -0.01 0.03 0.01 -0.02 0.02 13 1 -0.01 -0.03 -0.12 0.04 -0.09 -0.26 0.01 -0.12 -0.36 14 1 -0.03 0.14 0.08 0.00 0.21 0.08 -0.05 0.32 0.17 15 1 -0.02 0.07 0.01 -0.02 0.17 0.04 -0.03 0.11 -0.10 16 1 -0.16 -0.04 -0.14 -0.14 -0.09 -0.24 -0.16 -0.11 -0.35 17 1 0.04 0.17 0.05 0.02 0.23 0.07 0.11 0.38 0.12 18 6 0.03 0.02 -0.03 0.08 -0.01 -0.01 -0.04 0.04 -0.03 19 6 0.01 -0.01 -0.02 0.03 -0.01 0.00 -0.02 0.00 -0.03 20 1 -0.06 -0.10 -0.07 -0.16 0.02 -0.03 0.09 -0.12 -0.05 21 1 -0.01 0.06 0.09 -0.07 0.32 0.21 0.06 -0.22 -0.10 22 1 -0.05 -0.04 0.01 -0.21 -0.23 -0.21 0.14 0.17 0.18 23 1 0.00 0.11 -0.01 -0.04 0.41 0.00 0.05 -0.27 -0.03 24 1 -0.05 -0.02 -0.02 -0.27 -0.26 -0.09 0.22 0.23 0.03 25 8 -0.03 -0.05 -0.05 0.00 0.02 0.00 0.00 0.00 0.02 26 1 0.08 -0.06 0.49 -0.02 0.01 -0.10 0.00 0.01 -0.01 27 1 0.15 0.05 0.45 -0.04 0.01 -0.13 -0.02 -0.01 -0.02 28 1 0.03 0.05 0.33 -0.01 -0.01 -0.09 0.00 -0.01 -0.01 29 1 0.04 0.06 -0.04 -0.02 -0.03 0.01 0.00 0.00 0.00 30 1 -0.02 -0.06 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 1 -0.08 -0.14 -0.04 0.01 0.01 0.01 0.01 0.02 0.00 28 29 30 A A A Frequencies -- 833.9611 858.0485 930.0874 Red. masses -- 2.0386 3.0347 1.6142 Frc consts -- 0.8354 1.3164 0.8227 IR Inten -- 17.6424 15.9122 3.3384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.07 -0.12 -0.01 0.02 0.06 0.04 2 6 -0.02 0.01 -0.06 0.04 0.03 -0.01 -0.03 -0.02 0.01 3 6 0.01 -0.01 0.10 -0.06 0.06 0.05 0.06 -0.03 -0.05 4 6 0.04 -0.04 0.05 -0.08 0.11 0.03 0.00 -0.01 0.02 5 6 0.03 -0.01 0.08 -0.04 -0.06 0.02 0.00 0.05 0.05 6 6 -0.03 0.01 -0.16 0.14 0.01 -0.09 -0.04 -0.01 0.03 7 6 0.00 -0.01 0.03 0.12 0.06 -0.01 -0.07 -0.03 -0.10 8 1 0.01 -0.02 0.18 0.12 0.04 0.08 0.00 -0.09 0.69 9 6 -0.01 0.13 0.11 0.13 -0.11 0.01 0.05 0.00 0.00 10 7 -0.02 -0.04 -0.01 0.09 -0.01 0.06 0.06 -0.02 0.01 11 6 0.03 0.01 0.00 -0.11 -0.03 -0.04 -0.02 -0.03 -0.03 12 6 0.02 0.00 -0.01 -0.08 0.04 0.04 -0.05 0.03 0.04 13 1 -0.04 0.02 0.02 0.12 0.02 0.12 0.06 0.01 0.04 14 1 -0.04 0.01 0.03 0.16 -0.17 -0.18 0.07 -0.03 -0.06 15 1 0.00 -0.08 -0.09 0.00 0.24 0.41 -0.01 0.16 0.23 16 1 0.01 0.02 0.02 -0.06 -0.02 0.06 -0.01 -0.03 -0.04 17 1 0.02 0.01 0.02 0.01 -0.18 -0.16 0.07 -0.05 -0.09 18 6 0.00 0.01 -0.01 0.01 0.05 -0.02 0.01 0.00 0.01 19 6 0.00 0.00 -0.01 -0.02 -0.01 -0.06 -0.01 0.00 -0.01 20 1 0.00 -0.05 -0.03 0.04 -0.20 -0.12 0.04 -0.02 0.00 21 1 0.00 -0.02 0.01 0.03 -0.17 -0.05 0.01 -0.08 -0.05 22 1 0.01 0.01 0.03 0.07 0.10 0.15 0.03 0.04 0.04 23 1 0.01 -0.02 0.01 0.04 -0.05 -0.12 0.01 -0.01 -0.06 24 1 0.02 0.03 0.01 0.08 0.13 0.11 0.01 0.02 0.08 25 8 -0.02 -0.05 0.00 -0.07 0.01 0.02 0.00 0.02 -0.03 26 1 -0.03 -0.01 -0.27 -0.08 -0.03 0.03 -0.03 0.05 -0.29 27 1 -0.06 -0.01 -0.69 0.03 0.21 -0.18 -0.17 -0.09 -0.14 28 1 -0.08 0.05 -0.50 -0.10 -0.02 -0.16 0.09 -0.04 0.21 29 1 -0.05 -0.13 0.03 -0.12 -0.16 0.02 0.16 0.20 -0.06 30 1 0.05 0.07 0.05 -0.13 -0.17 0.02 0.08 0.07 -0.11 31 1 0.06 0.07 0.05 -0.05 -0.06 0.02 -0.07 -0.13 -0.06 31 32 33 A A A Frequencies -- 937.3626 957.6360 965.2153 Red. masses -- 1.7964 1.4789 2.0335 Frc consts -- 0.9300 0.7991 1.1162 IR Inten -- 0.6944 2.1680 5.1469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.03 0.01 0.01 0.00 -0.01 0.03 0.00 2 6 0.04 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.00 3 6 -0.09 0.04 -0.04 -0.01 0.00 -0.09 0.03 -0.01 0.02 4 6 0.01 0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 -0.06 0.06 0.02 0.01 0.10 -0.01 0.02 -0.04 6 6 0.05 0.01 0.01 -0.02 0.00 -0.08 0.00 -0.01 0.04 7 6 0.07 0.05 -0.09 0.00 -0.01 0.09 -0.02 -0.02 -0.02 8 1 0.20 0.06 0.49 -0.09 0.01 -0.52 -0.02 -0.03 0.10 9 6 -0.05 -0.03 -0.01 0.01 0.03 0.02 0.02 -0.01 -0.03 10 7 -0.07 0.03 -0.01 0.01 -0.02 0.03 -0.04 -0.01 0.09 11 6 0.02 0.04 0.04 0.00 -0.01 0.00 0.00 0.03 0.05 12 6 0.07 -0.04 -0.05 -0.01 0.01 0.00 0.04 -0.02 -0.07 13 1 -0.08 -0.01 -0.04 0.01 0.01 0.03 -0.04 0.02 0.06 14 1 -0.09 0.03 0.07 0.02 -0.03 -0.03 -0.01 -0.12 -0.06 15 1 0.02 -0.21 -0.29 0.00 0.02 0.05 0.03 -0.18 -0.15 16 1 0.00 0.05 0.07 -0.02 0.00 0.00 -0.12 0.08 0.11 17 1 -0.09 0.07 0.12 0.06 -0.01 -0.04 0.06 0.04 0.01 18 6 -0.01 0.00 0.00 0.01 0.03 0.03 0.02 0.09 0.12 19 6 0.02 0.00 0.00 0.00 -0.02 -0.05 0.01 -0.07 -0.18 20 1 -0.05 0.00 -0.02 -0.03 -0.15 -0.10 -0.17 -0.52 -0.38 21 1 -0.01 0.07 0.06 0.00 -0.03 0.03 0.00 -0.03 0.16 22 1 -0.04 -0.05 -0.04 -0.02 -0.01 0.04 -0.12 -0.12 0.06 23 1 -0.01 0.00 0.13 0.01 0.05 0.02 0.01 0.14 0.32 24 1 0.02 0.00 -0.10 -0.01 0.03 0.10 0.02 0.11 0.23 25 8 0.00 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.04 -0.04 26 1 -0.05 -0.07 -0.37 -0.06 0.00 -0.56 0.01 0.03 0.19 27 1 0.16 0.12 -0.12 -0.02 -0.02 0.06 -0.06 -0.04 0.03 28 1 -0.03 0.01 0.34 0.08 -0.02 0.54 0.00 -0.01 -0.18 29 1 0.02 0.13 -0.03 0.00 0.02 0.00 0.03 -0.02 -0.01 30 1 -0.16 -0.20 -0.07 0.00 0.00 0.01 0.08 0.09 -0.01 31 1 -0.10 -0.06 -0.06 0.01 0.02 0.00 0.00 -0.05 0.01 34 35 36 A A A Frequencies -- 1013.2694 1020.0520 1025.9630 Red. masses -- 1.5147 1.3877 4.6072 Frc consts -- 0.9163 0.8507 2.8573 IR Inten -- 1.1537 0.4412 1.1715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.06 0.02 0.04 -0.02 0.00 0.04 -0.01 -0.03 2 6 -0.02 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.02 3 6 0.07 -0.02 -0.04 0.01 0.01 -0.08 0.31 -0.01 -0.02 4 6 0.01 -0.02 0.03 0.02 0.01 0.12 -0.04 0.06 -0.05 5 6 -0.05 -0.03 0.00 -0.02 -0.02 -0.08 -0.12 -0.27 0.05 6 6 0.05 0.01 -0.02 0.00 -0.01 0.01 0.03 -0.01 -0.02 7 6 0.06 0.02 0.01 -0.04 0.03 0.03 -0.21 0.28 0.02 8 1 0.08 0.05 -0.10 -0.08 0.02 -0.09 -0.26 0.25 0.11 9 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.03 0.00 0.02 10 7 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 6 -0.03 0.02 0.02 0.00 0.00 0.00 -0.03 0.01 0.03 12 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.03 13 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 14 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.02 15 1 0.01 -0.07 -0.09 0.00 0.00 0.00 0.01 -0.07 -0.07 16 1 -0.05 0.03 0.05 -0.01 0.00 0.00 -0.08 0.03 0.06 17 1 -0.07 0.03 0.05 0.00 0.00 0.00 -0.04 0.03 0.04 18 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 19 6 0.01 0.01 0.02 0.00 0.00 0.00 0.01 0.01 0.01 20 1 0.01 0.06 0.04 0.00 -0.01 -0.01 0.00 0.01 0.01 21 1 0.00 0.03 0.01 0.00 0.00 0.01 0.00 0.03 0.03 22 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 23 1 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.05 24 1 0.01 -0.01 -0.08 0.00 0.00 0.01 0.01 -0.01 -0.05 25 8 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 26 1 -0.15 0.03 0.09 0.06 -0.03 0.45 -0.11 -0.31 -0.22 27 1 -0.06 -0.04 -0.16 -0.10 0.04 -0.68 -0.01 0.02 0.31 28 1 0.11 -0.07 0.15 0.09 0.00 0.43 0.29 -0.04 -0.21 29 1 0.16 -0.23 -0.06 -0.03 0.11 0.01 -0.09 0.03 0.03 30 1 0.41 0.45 -0.07 -0.12 -0.14 0.00 -0.10 -0.11 0.06 31 1 -0.11 -0.57 0.03 0.01 0.15 -0.02 0.08 0.26 0.02 37 38 39 A A A Frequencies -- 1043.1613 1071.1860 1101.3527 Red. masses -- 2.6342 1.5735 1.9704 Frc consts -- 1.6889 1.0637 1.4082 IR Inten -- 0.7486 6.7740 19.4545 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 0.02 -0.02 0.15 0.00 0.00 0.00 2 6 -0.01 -0.02 0.00 -0.02 0.00 -0.15 0.00 0.00 0.00 3 6 -0.02 -0.02 0.01 0.02 0.00 0.05 0.00 0.01 0.00 4 6 -0.05 0.03 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 5 6 0.05 0.10 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 6 6 0.03 -0.02 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 7 6 -0.04 -0.07 0.01 0.00 0.01 0.05 0.00 0.00 0.00 8 1 -0.22 -0.18 0.00 -0.02 0.03 -0.22 0.02 0.01 -0.01 9 6 0.12 -0.02 0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 10 7 0.05 -0.01 0.05 0.00 0.00 0.00 0.05 -0.02 -0.03 11 6 -0.15 0.06 0.15 0.00 0.00 0.00 -0.09 0.02 0.00 12 6 0.06 -0.07 -0.13 0.00 0.00 0.00 0.04 -0.02 0.01 13 1 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.09 -0.01 -0.08 14 1 -0.02 -0.20 -0.13 0.00 0.00 0.00 -0.08 0.09 0.12 15 1 0.04 -0.27 -0.24 0.00 0.00 0.00 -0.01 -0.07 -0.19 16 1 -0.38 0.15 0.27 0.00 0.00 0.00 0.01 0.01 0.07 17 1 -0.15 0.15 0.17 0.00 0.00 0.00 -0.23 -0.01 0.08 18 6 0.01 -0.03 -0.12 0.00 0.00 0.00 0.11 0.15 0.08 19 6 0.01 0.06 0.05 0.00 0.00 0.00 -0.09 -0.15 0.01 20 1 0.05 0.09 0.07 0.00 -0.01 0.00 0.17 0.29 0.22 21 1 0.02 0.04 0.04 0.00 0.00 0.01 -0.06 -0.29 -0.50 22 1 0.05 0.09 0.07 0.00 0.00 0.00 0.11 -0.07 -0.31 23 1 0.02 -0.06 -0.26 0.00 0.00 -0.01 0.08 0.24 -0.21 24 1 0.02 -0.04 -0.15 0.00 0.00 0.00 -0.05 0.07 0.16 25 8 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.06 0.10 -0.05 0.00 -0.02 0.03 -0.03 0.01 0.00 27 1 -0.22 -0.07 0.05 0.01 0.01 0.01 0.03 0.00 0.00 28 1 -0.03 -0.07 -0.02 -0.02 0.02 -0.19 0.00 0.04 0.00 29 1 -0.02 0.09 0.01 0.34 0.58 -0.12 0.00 0.01 0.00 30 1 -0.08 -0.09 0.01 -0.11 -0.23 -0.30 0.00 0.00 0.00 31 1 0.04 0.16 -0.01 -0.32 -0.28 -0.23 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1115.9331 1124.1725 1126.5878 Red. masses -- 1.9511 1.8163 1.6669 Frc consts -- 1.4315 1.3524 1.2465 IR Inten -- 13.9140 16.3149 16.2609 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.07 0.00 4 6 0.05 -0.05 -0.01 -0.02 0.03 0.01 -0.06 0.07 0.01 5 6 -0.05 -0.03 0.01 0.03 0.01 -0.01 0.08 0.02 -0.01 6 6 -0.07 0.02 0.02 0.02 -0.01 0.00 0.06 -0.02 -0.01 7 6 0.03 -0.01 -0.01 -0.01 0.01 0.00 -0.03 0.03 0.01 8 1 0.19 0.09 0.00 -0.06 -0.01 -0.01 -0.14 -0.03 0.01 9 6 -0.05 0.02 -0.02 0.02 0.00 0.01 0.02 0.00 0.03 10 7 0.04 -0.03 -0.02 -0.05 -0.04 -0.02 0.00 0.02 -0.06 11 6 0.00 0.13 0.10 0.09 0.07 0.08 -0.03 0.09 -0.05 12 6 -0.08 -0.11 -0.06 -0.09 -0.05 -0.06 0.00 -0.07 0.04 13 1 0.23 -0.24 -0.33 0.22 -0.14 -0.13 0.02 -0.14 -0.29 14 1 0.20 -0.05 -0.23 0.20 -0.13 -0.26 0.00 0.21 0.12 15 1 -0.02 0.23 0.21 -0.01 0.20 0.30 -0.03 0.15 -0.07 16 1 0.18 0.09 0.09 0.05 0.06 0.00 0.37 0.02 0.05 17 1 -0.03 0.04 0.10 0.20 0.06 0.02 -0.35 -0.10 0.09 18 6 0.06 -0.07 0.01 -0.05 0.12 -0.02 -0.01 -0.05 0.07 19 6 -0.04 0.04 -0.02 0.03 -0.09 0.03 0.00 0.03 -0.02 20 1 0.09 -0.11 -0.04 -0.09 0.24 0.12 0.00 -0.12 -0.07 21 1 0.03 -0.14 0.01 -0.05 0.15 -0.10 0.02 -0.04 0.07 22 1 0.07 0.17 0.19 -0.07 -0.24 -0.33 -0.01 0.05 0.11 23 1 0.00 0.11 -0.17 0.02 -0.12 0.20 -0.03 0.03 0.05 24 1 -0.13 -0.13 0.26 0.15 0.20 -0.28 -0.04 -0.06 0.14 25 8 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 26 1 -0.18 0.03 0.03 0.13 -0.04 -0.02 0.37 -0.14 -0.04 27 1 0.20 0.03 -0.02 -0.08 0.00 0.01 -0.17 0.01 0.02 28 1 0.01 0.26 0.01 -0.01 -0.17 -0.01 -0.03 -0.44 -0.01 29 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.02 -0.01 30 1 -0.01 -0.02 0.00 0.01 0.02 0.00 0.04 0.05 -0.01 31 1 0.00 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.01 43 44 45 A A A Frequencies -- 1140.5158 1195.8410 1207.1066 Red. masses -- 1.5297 1.1927 1.6958 Frc consts -- 1.1723 1.0049 1.4558 IR Inten -- 6.9911 0.7197 11.8464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 -0.01 0.00 0.03 0.05 0.00 2 6 0.01 -0.03 0.00 0.02 0.02 0.00 -0.06 -0.11 0.00 3 6 -0.06 -0.06 0.01 0.00 0.06 0.00 -0.03 0.00 0.00 4 6 0.00 0.05 0.01 -0.06 -0.05 0.01 0.01 0.01 0.00 5 6 0.05 -0.03 -0.02 0.04 -0.03 -0.01 -0.02 -0.02 0.00 6 6 -0.08 -0.01 0.02 0.01 0.02 0.00 -0.08 0.00 0.00 7 6 0.00 0.06 0.00 0.03 0.02 0.00 0.01 0.00 0.00 8 1 0.29 0.24 -0.02 0.08 0.05 0.00 0.60 0.35 -0.08 9 6 -0.05 0.03 -0.02 -0.02 0.00 -0.01 0.09 -0.03 0.02 10 7 0.01 -0.01 0.04 -0.01 0.00 0.00 0.07 0.00 -0.01 11 6 0.01 -0.05 0.05 0.01 -0.01 0.01 -0.06 0.03 -0.03 12 6 -0.01 0.03 -0.03 0.00 0.01 -0.01 0.02 -0.02 0.02 13 1 0.00 0.07 0.15 0.01 0.01 0.02 -0.05 -0.03 -0.08 14 1 0.01 -0.14 -0.10 0.01 -0.02 -0.02 -0.03 0.09 0.08 15 1 0.02 -0.08 0.05 0.00 -0.01 0.02 -0.01 0.02 -0.08 16 1 -0.22 -0.01 -0.02 -0.02 -0.01 -0.02 0.02 0.03 0.08 17 1 0.21 0.08 -0.04 0.05 0.02 0.00 -0.18 -0.05 0.02 18 6 0.05 -0.01 -0.03 0.02 0.00 0.00 -0.09 0.02 0.01 19 6 -0.03 0.01 0.00 -0.01 0.00 0.00 0.06 -0.01 0.00 20 1 0.07 0.00 0.02 0.03 -0.01 0.01 -0.12 0.03 -0.02 21 1 0.00 -0.09 -0.06 0.00 -0.04 -0.02 0.00 0.17 0.10 22 1 0.06 0.09 0.06 0.02 0.04 0.02 -0.10 -0.15 -0.08 23 1 0.02 0.08 -0.15 0.01 0.04 -0.02 -0.03 -0.19 0.05 24 1 -0.07 -0.06 0.08 -0.03 -0.03 0.02 0.12 0.15 -0.05 25 8 0.02 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 26 1 0.48 -0.27 -0.03 0.41 -0.24 -0.04 0.15 -0.13 -0.02 27 1 0.18 0.17 -0.04 -0.61 -0.38 0.07 0.07 0.05 -0.02 28 1 -0.06 -0.41 0.00 0.00 0.46 0.02 -0.04 0.35 0.02 29 1 0.04 -0.03 -0.02 0.00 -0.03 0.00 0.03 0.07 -0.01 30 1 0.08 0.10 -0.01 0.00 0.00 0.00 0.08 0.10 0.00 31 1 -0.01 -0.06 0.02 -0.02 -0.04 0.00 0.04 0.11 0.01 46 47 48 A A A Frequencies -- 1263.2867 1274.6979 1312.3438 Red. masses -- 2.5635 2.1957 2.2583 Frc consts -- 2.4104 2.1020 2.2915 IR Inten -- 25.5202 14.8326 23.6903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 -0.03 -0.04 0.00 0.03 -0.05 -0.01 2 6 0.07 0.14 0.00 0.08 0.13 0.00 -0.11 0.18 0.02 3 6 0.01 0.02 0.00 0.01 0.02 0.00 0.02 -0.04 -0.01 4 6 0.03 -0.06 -0.01 0.03 -0.07 -0.01 0.10 0.02 -0.02 5 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.06 0.05 0.01 6 6 -0.09 0.00 0.01 -0.12 0.02 0.02 -0.06 -0.18 0.00 7 6 0.01 0.02 0.00 0.00 0.01 0.00 0.06 0.04 0.00 8 1 -0.20 -0.10 0.03 -0.16 -0.08 0.04 0.40 0.25 -0.06 9 6 -0.04 0.02 0.00 0.00 0.00 -0.02 0.06 0.00 0.03 10 7 0.17 0.05 -0.13 0.01 -0.07 0.14 -0.01 0.01 -0.02 11 6 -0.07 -0.05 0.07 -0.03 0.06 -0.07 0.00 0.00 -0.01 12 6 -0.01 0.04 -0.06 0.03 -0.06 0.07 0.00 0.00 0.00 13 1 0.00 0.09 0.18 -0.06 -0.12 -0.25 0.00 -0.01 -0.01 14 1 -0.02 -0.19 -0.13 -0.01 0.23 0.19 0.00 0.01 0.01 15 1 0.02 -0.08 0.09 -0.03 0.10 -0.16 0.00 0.01 0.00 16 1 -0.03 -0.10 -0.13 -0.09 0.16 0.27 -0.05 0.02 0.04 17 1 -0.21 0.25 0.25 0.19 -0.31 -0.32 -0.02 0.00 0.00 18 6 -0.10 -0.01 0.08 -0.03 0.03 -0.08 0.02 0.00 0.01 19 6 0.08 -0.03 -0.01 0.05 -0.01 0.01 -0.04 0.01 0.00 20 1 -0.14 0.03 -0.03 -0.10 0.03 -0.01 0.07 -0.03 0.00 21 1 0.00 0.20 0.14 0.00 0.14 0.04 0.00 -0.12 -0.05 22 1 -0.12 -0.19 -0.07 -0.06 -0.10 -0.07 0.04 0.09 0.05 23 1 -0.05 -0.21 -0.05 0.02 -0.15 -0.28 -0.01 0.11 0.28 24 1 0.09 0.19 0.40 0.04 0.11 0.06 -0.01 -0.10 -0.34 25 8 0.01 -0.02 0.02 0.01 0.03 -0.04 0.00 0.00 -0.01 26 1 0.12 -0.09 -0.02 0.18 -0.12 -0.02 -0.10 0.07 0.01 27 1 -0.02 -0.10 0.00 0.05 -0.07 -0.01 -0.36 -0.27 0.06 28 1 0.02 -0.21 -0.01 0.02 -0.20 -0.01 0.03 -0.31 -0.02 29 1 -0.05 -0.10 0.02 -0.04 -0.11 0.02 -0.15 0.02 0.07 30 1 -0.10 -0.12 0.00 -0.10 -0.10 0.00 -0.16 -0.19 0.04 31 1 -0.04 -0.13 -0.01 -0.04 -0.14 -0.01 -0.04 0.04 -0.07 49 50 51 A A A Frequencies -- 1332.4478 1348.5134 1357.7918 Red. masses -- 1.6130 1.9983 1.3982 Frc consts -- 1.6873 2.1411 1.5187 IR Inten -- 61.1306 1.0686 22.2514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.09 0.01 -0.01 0.07 0.00 -0.01 0.01 0.03 0.00 3 6 0.00 0.03 0.00 0.01 0.16 0.01 0.00 0.01 0.00 4 6 -0.01 -0.06 0.00 -0.07 -0.05 0.01 0.01 -0.02 0.00 5 6 -0.02 -0.01 0.00 0.14 -0.07 -0.02 -0.01 0.00 0.00 6 6 -0.10 0.09 0.01 0.00 0.05 0.00 -0.04 0.01 0.01 7 6 -0.03 -0.02 0.00 -0.14 -0.07 0.01 -0.01 -0.01 0.00 8 1 -0.18 -0.10 0.00 0.49 0.30 -0.04 0.06 0.03 0.00 9 6 0.10 -0.05 0.02 0.00 0.00 0.00 0.07 -0.02 0.01 10 7 0.02 0.01 -0.03 0.01 0.00 -0.01 -0.08 -0.06 0.09 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 13 1 0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.08 0.11 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.12 -0.08 15 1 0.00 0.01 0.03 0.00 0.00 0.00 0.02 -0.09 0.01 16 1 -0.07 0.03 0.05 -0.04 0.02 0.03 0.58 -0.23 -0.39 17 1 -0.09 0.04 0.06 0.01 -0.01 -0.01 -0.35 0.16 0.27 18 6 0.01 0.00 0.04 0.00 0.00 0.00 0.02 0.03 -0.01 19 6 -0.06 0.03 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 20 1 0.10 -0.06 -0.01 0.00 -0.01 0.00 -0.01 -0.04 -0.02 21 1 0.01 -0.19 -0.06 0.00 -0.01 0.00 0.00 0.03 0.00 22 1 0.04 0.11 0.07 0.00 0.00 0.00 0.00 -0.01 -0.04 23 1 -0.02 0.13 0.44 -0.01 0.00 0.05 0.04 -0.08 -0.34 24 1 0.02 -0.15 -0.63 0.01 0.00 -0.03 -0.03 -0.02 -0.08 25 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 26 1 0.22 -0.15 -0.03 -0.42 0.26 0.06 0.05 -0.04 0.00 27 1 0.27 0.10 -0.04 -0.19 -0.12 0.02 0.03 -0.01 -0.01 28 1 0.01 0.04 0.00 0.01 -0.51 -0.02 0.01 -0.06 0.00 29 1 0.02 -0.08 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.01 30 1 -0.02 -0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.03 0.00 31 1 -0.01 -0.11 0.01 -0.01 -0.03 0.00 -0.01 -0.03 -0.01 52 53 54 A A A Frequencies -- 1386.7868 1400.8117 1414.1481 Red. masses -- 1.3792 1.2609 1.3003 Frc consts -- 1.5628 1.4578 1.5321 IR Inten -- 41.8080 11.2136 11.5099 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 0.07 0.12 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 7 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.03 0.03 0.00 9 6 -0.04 0.02 -0.02 0.01 0.00 -0.01 0.01 0.00 0.01 10 7 0.04 -0.01 -0.04 0.02 -0.01 0.02 -0.02 0.02 -0.01 11 6 -0.08 0.03 0.07 -0.05 0.02 0.02 0.03 -0.02 -0.02 12 6 0.02 0.04 0.04 0.00 0.05 0.06 -0.03 0.03 0.04 13 1 -0.01 -0.03 -0.23 0.04 -0.05 -0.27 0.12 -0.06 -0.17 14 1 0.05 -0.21 -0.06 0.12 -0.26 -0.13 0.13 -0.12 -0.11 15 1 -0.02 -0.18 -0.21 -0.05 -0.22 -0.26 -0.05 -0.14 -0.13 16 1 0.23 -0.13 -0.26 0.23 -0.11 -0.18 -0.15 0.06 0.10 17 1 0.40 -0.19 -0.30 0.09 -0.07 -0.10 -0.07 0.03 0.06 18 6 -0.02 0.01 0.09 0.00 -0.02 -0.09 0.00 0.00 0.01 19 6 0.02 0.05 0.00 -0.03 -0.06 -0.02 0.01 0.01 0.01 20 1 -0.08 -0.17 -0.10 0.08 0.25 0.12 -0.01 -0.07 -0.03 21 1 0.07 -0.14 -0.07 -0.09 0.17 0.11 0.02 -0.04 -0.04 22 1 -0.14 -0.09 -0.05 0.16 0.14 0.17 -0.04 -0.04 -0.07 23 1 0.01 -0.11 -0.25 -0.03 0.15 0.50 0.00 -0.02 -0.12 24 1 -0.01 -0.10 -0.42 0.05 0.10 0.24 -0.01 0.00 0.05 25 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.00 27 1 -0.03 0.00 0.00 0.02 0.01 0.00 0.02 0.03 0.00 28 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.00 29 1 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.21 -0.43 0.22 30 1 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.37 -0.27 -0.08 31 1 0.01 0.02 0.01 0.00 -0.01 -0.01 -0.15 -0.43 -0.21 55 56 57 A A A Frequencies -- 1415.2676 1416.9034 1461.3005 Red. masses -- 1.3449 1.3042 1.9622 Frc consts -- 1.5871 1.5427 2.4687 IR Inten -- 28.1878 18.7799 126.3994 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.00 0.01 0.01 0.00 -0.03 0.02 0.01 2 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.06 -0.03 -0.01 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 4 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.01 6 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.08 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 8 1 0.01 0.01 0.00 0.01 0.00 0.01 -0.11 0.00 0.02 9 6 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.12 0.06 -0.03 10 7 0.02 -0.02 0.01 0.00 0.00 -0.01 0.12 -0.07 0.09 11 6 -0.07 0.04 0.06 0.01 -0.01 -0.01 -0.02 -0.03 -0.06 12 6 0.05 -0.06 -0.08 0.00 -0.01 0.00 -0.01 0.00 0.01 13 1 -0.24 0.12 0.32 0.00 0.00 0.02 -0.10 0.02 -0.03 14 1 -0.25 0.23 0.21 -0.01 0.03 0.02 0.06 -0.08 -0.07 15 1 0.10 0.26 0.24 0.00 0.03 0.03 -0.03 0.10 -0.05 16 1 0.27 -0.12 -0.23 -0.04 0.03 0.07 0.22 0.01 0.30 17 1 0.21 -0.11 -0.17 0.03 0.02 -0.01 -0.17 0.40 0.18 18 6 0.00 -0.01 -0.03 0.00 0.03 0.08 -0.02 0.04 -0.03 19 6 -0.01 -0.01 0.00 -0.01 -0.08 -0.11 -0.01 0.01 0.00 20 1 -0.01 0.04 0.02 0.10 0.46 0.12 -0.01 -0.09 -0.04 21 1 -0.02 0.03 -0.01 -0.08 0.22 0.43 -0.01 0.03 -0.06 22 1 0.03 0.03 0.04 0.11 0.15 0.48 0.05 0.05 -0.04 23 1 -0.01 0.05 0.22 0.04 -0.12 -0.33 0.06 -0.24 0.29 24 1 0.02 0.02 0.01 -0.04 -0.08 -0.29 -0.16 -0.13 -0.30 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 26 1 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.23 0.15 0.03 27 1 0.00 0.02 0.00 -0.01 0.00 0.00 -0.13 -0.01 0.02 28 1 0.00 0.04 0.00 0.00 0.01 0.00 -0.04 0.17 0.02 29 1 -0.11 -0.23 0.12 -0.02 -0.04 0.02 0.18 -0.12 -0.07 30 1 -0.20 -0.14 -0.05 -0.04 -0.03 -0.01 -0.06 -0.04 -0.10 31 1 -0.08 -0.23 -0.11 -0.01 -0.04 -0.02 0.08 -0.03 0.11 58 59 60 A A A Frequencies -- 1471.9542 1485.9881 1490.8855 Red. masses -- 1.9006 1.0750 1.0457 Frc consts -- 2.4262 1.3985 1.3694 IR Inten -- 54.6914 8.4345 5.4454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.05 2 6 0.14 0.00 -0.02 0.01 0.00 0.00 0.01 0.01 0.02 3 6 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.08 -0.13 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 7 6 -0.04 0.07 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.10 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 9 6 0.07 -0.02 0.04 0.02 0.00 0.00 0.00 0.00 0.00 10 7 -0.06 0.03 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 11 6 0.02 0.02 0.03 -0.02 -0.03 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.10 -0.02 0.02 -0.16 0.02 -0.05 0.02 0.00 0.00 14 1 -0.03 0.07 0.04 -0.02 -0.11 -0.02 -0.01 0.01 0.00 15 1 0.02 -0.10 0.03 0.00 0.12 -0.01 0.00 -0.01 0.01 16 1 -0.15 -0.01 -0.23 0.27 -0.01 0.33 0.01 0.00 0.01 17 1 0.00 -0.28 -0.06 0.23 0.39 -0.04 0.00 0.01 0.00 18 6 0.01 -0.02 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 20 1 0.02 0.04 0.02 0.13 0.11 0.06 -0.01 0.01 0.00 21 1 0.00 0.00 0.03 0.09 -0.25 0.17 0.01 -0.01 0.00 22 1 -0.01 -0.01 0.01 -0.22 -0.16 0.00 -0.01 -0.01 0.01 23 1 -0.02 0.10 -0.12 -0.13 0.37 -0.14 -0.01 0.02 0.00 24 1 0.06 0.06 0.14 0.34 0.22 0.01 0.02 0.01 0.00 25 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 26 1 -0.21 0.17 0.03 0.00 0.01 0.00 0.00 0.00 0.00 27 1 -0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 28 1 -0.05 0.29 0.02 0.00 0.02 0.00 0.00 -0.02 0.00 29 1 0.44 -0.22 -0.19 0.05 -0.01 -0.02 -0.01 -0.37 0.10 30 1 -0.14 -0.12 -0.19 -0.03 -0.02 0.00 0.25 0.02 -0.64 31 1 0.23 -0.02 0.31 0.03 -0.01 0.04 -0.28 0.48 -0.26 61 62 63 A A A Frequencies -- 1494.0554 1496.1028 1500.3178 Red. masses -- 1.0531 1.0528 1.0985 Frc consts -- 1.3850 1.3885 1.4569 IR Inten -- 8.2586 3.1568 16.3231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 9 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.01 10 7 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.03 0.02 -0.03 11 6 0.01 0.00 0.02 -0.02 0.01 -0.01 -0.02 -0.02 -0.01 12 6 0.02 -0.02 0.02 -0.01 0.02 -0.02 0.01 0.00 0.00 13 1 -0.37 0.08 0.02 0.41 -0.10 -0.05 -0.03 -0.01 -0.08 14 1 0.16 -0.15 -0.13 -0.23 0.16 0.18 -0.10 -0.06 0.05 15 1 -0.05 0.36 -0.19 0.08 -0.43 0.25 0.02 -0.02 0.08 16 1 -0.07 -0.01 -0.07 0.09 0.00 0.07 0.14 0.01 0.22 17 1 0.01 -0.06 0.00 0.06 0.04 -0.06 0.20 0.22 -0.07 18 6 -0.01 0.01 0.01 -0.02 0.01 0.00 0.00 -0.02 0.04 19 6 -0.04 0.00 0.00 -0.03 0.01 0.00 0.00 -0.03 0.03 20 1 0.47 -0.21 0.02 0.43 -0.14 0.04 -0.20 -0.24 -0.11 21 1 -0.05 0.12 0.33 -0.01 0.03 0.32 -0.18 0.50 -0.29 22 1 0.18 0.07 -0.39 0.08 0.01 -0.33 0.43 0.29 -0.06 23 1 0.02 -0.12 -0.05 -0.01 -0.03 0.01 -0.03 0.08 -0.15 24 1 -0.07 -0.03 0.04 0.02 0.03 -0.02 0.07 0.01 -0.02 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 26 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 27 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 -0.02 0.00 -0.03 0.02 0.01 0.06 -0.03 -0.02 30 1 0.00 -0.01 -0.03 0.01 0.01 0.02 -0.03 -0.03 -0.03 31 1 0.00 0.02 0.00 -0.01 -0.01 -0.02 0.03 0.01 0.04 64 65 66 A A A Frequencies -- 1509.7764 1513.4058 1522.0941 Red. masses -- 1.3983 1.0637 1.2614 Frc consts -- 1.8779 1.4354 1.7219 IR Inten -- 10.5286 8.3373 50.6204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.01 0.00 2 6 -0.10 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.04 0.00 3 6 0.01 0.05 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 4 6 0.06 0.00 -0.01 0.01 0.01 0.00 0.04 0.03 0.00 5 6 -0.06 -0.02 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 6 6 0.04 0.09 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 7 6 0.03 -0.04 0.00 0.01 0.00 0.00 0.03 0.01 0.00 8 1 0.01 -0.06 -0.01 -0.02 -0.01 0.00 -0.10 -0.06 0.01 9 6 -0.01 0.00 -0.01 -0.02 0.01 0.00 -0.06 0.01 0.00 10 7 0.01 0.00 0.00 0.02 -0.01 0.01 0.05 -0.03 0.04 11 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.04 0.02 0.00 12 6 0.00 0.00 0.00 -0.04 -0.03 0.00 0.01 0.01 0.00 13 1 0.02 0.00 0.01 0.28 0.02 0.44 -0.10 0.00 -0.15 14 1 0.01 0.02 0.00 0.46 0.46 -0.16 -0.13 -0.17 0.03 15 1 0.00 -0.02 0.00 -0.11 -0.03 -0.37 0.03 0.03 0.12 16 1 0.00 0.00 0.00 0.06 -0.04 -0.04 -0.22 0.02 -0.23 17 1 0.00 0.00 0.00 0.03 0.01 -0.02 -0.30 -0.27 0.12 18 6 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.03 -0.04 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.02 0.02 0.01 0.01 -0.06 -0.02 0.01 -0.08 -0.02 21 1 0.02 -0.05 0.02 -0.03 0.09 -0.01 -0.04 0.10 -0.01 22 1 -0.04 -0.03 0.00 0.08 0.06 -0.04 0.10 0.07 -0.04 23 1 0.02 -0.05 0.04 -0.07 0.18 -0.05 -0.16 0.42 -0.11 24 1 -0.05 -0.03 0.01 0.19 0.10 -0.09 0.44 0.23 -0.23 25 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 26 1 0.11 -0.13 -0.02 -0.02 0.00 0.00 -0.08 0.01 0.01 27 1 -0.09 -0.11 0.01 -0.02 -0.01 0.00 -0.13 -0.07 0.02 28 1 0.01 -0.26 -0.01 0.00 -0.01 0.00 -0.03 -0.07 0.00 29 1 0.52 -0.24 -0.20 -0.01 0.00 0.00 -0.03 0.01 0.01 30 1 -0.29 -0.26 -0.24 0.00 0.00 0.01 0.01 0.02 0.01 31 1 0.33 0.10 0.35 0.00 -0.01 0.00 -0.01 -0.01 -0.02 67 68 69 A A A Frequencies -- 1544.0096 1668.7663 1687.4809 Red. masses -- 2.4994 6.2128 6.3388 Frc consts -- 3.5106 10.1936 10.6349 IR Inten -- 22.3929 9.7279 13.5506 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.03 0.00 0.03 0.02 0.00 2 6 0.04 -0.14 -0.01 0.16 -0.25 -0.04 -0.25 -0.11 0.02 3 6 -0.10 0.05 0.02 -0.06 0.34 0.02 0.11 0.20 -0.01 4 6 0.18 0.11 -0.02 0.08 -0.15 -0.02 -0.27 -0.16 0.03 5 6 0.00 -0.11 0.00 -0.27 0.22 0.04 0.22 0.00 -0.03 6 6 -0.13 0.07 0.02 0.14 -0.27 -0.02 -0.19 -0.13 0.02 7 6 0.07 0.05 -0.01 -0.06 0.11 0.01 0.33 0.19 -0.03 8 1 -0.34 -0.19 0.03 -0.06 0.11 0.01 -0.42 -0.26 0.03 9 6 0.09 -0.03 0.01 -0.05 0.01 0.03 0.02 -0.03 0.05 10 7 -0.05 0.03 -0.04 0.01 -0.01 0.00 -0.01 0.00 -0.01 11 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.02 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.09 -0.01 0.08 0.00 0.00 0.00 0.02 -0.01 0.01 17 1 0.16 0.10 -0.07 -0.01 0.00 0.01 0.02 0.02 -0.01 18 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.06 -0.14 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 24 1 -0.17 -0.08 0.14 0.01 0.01 -0.01 -0.01 0.00 0.01 25 8 -0.01 0.00 0.01 0.01 0.01 -0.02 0.02 0.02 -0.04 26 1 -0.29 0.03 0.04 0.42 -0.17 -0.07 -0.14 0.22 0.03 27 1 -0.47 -0.28 0.06 0.10 -0.17 -0.02 0.27 0.16 -0.04 28 1 -0.12 -0.23 0.00 -0.06 -0.46 -0.01 0.13 -0.25 -0.03 29 1 -0.16 0.08 0.07 -0.07 0.03 0.03 0.07 0.02 -0.03 30 1 0.14 0.15 0.08 0.10 0.12 0.05 -0.07 -0.05 -0.01 31 1 -0.11 -0.06 -0.12 -0.06 -0.10 -0.06 0.08 0.07 0.05 70 71 72 A A A Frequencies -- 1752.1974 3050.6561 3053.5940 Red. masses -- 11.1753 1.0352 1.0360 Frc consts -- 20.2151 5.6763 5.6915 IR Inten -- 294.8734 11.2674 18.2014 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 -0.03 -0.04 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.07 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 -0.28 -0.41 0.58 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.01 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.17 -0.07 0.08 0.00 -0.02 0.00 0.00 0.00 0.00 17 1 0.23 0.13 -0.09 -0.01 0.01 -0.02 0.00 0.00 0.00 18 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 20 1 0.01 0.04 0.02 -0.11 -0.20 0.50 0.00 0.00 -0.01 21 1 0.00 -0.01 0.00 0.53 0.16 -0.03 -0.01 0.00 0.00 22 1 -0.01 -0.02 -0.01 -0.37 0.48 -0.12 0.01 -0.01 0.00 23 1 0.02 -0.05 0.07 -0.03 -0.01 0.00 0.00 0.00 0.00 24 1 -0.07 0.00 0.02 0.04 -0.06 0.01 0.00 0.00 0.00 25 8 0.17 0.26 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.06 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 29 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.26 0.09 0.55 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.38 -0.10 31 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.43 -0.01 -0.42 73 74 75 A A A Frequencies -- 3062.5403 3076.6613 3087.0692 Red. masses -- 1.0358 1.0701 1.0627 Frc consts -- 5.7239 5.9679 5.9669 IR Inten -- 21.9456 19.3193 23.0992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 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 -0.02 -0.01 -0.02 -0.04 -0.03 -0.03 12 6 -0.02 0.04 0.03 0.00 0.00 0.00 0.01 0.00 0.00 13 1 -0.15 -0.59 0.16 0.00 0.00 0.00 0.00 -0.03 0.01 14 1 -0.24 0.13 -0.36 -0.01 0.01 -0.02 -0.02 0.01 -0.03 15 1 0.61 0.04 -0.14 -0.04 0.00 0.01 -0.11 -0.01 0.02 16 1 0.01 0.04 -0.01 0.05 0.23 -0.07 0.14 0.57 -0.16 17 1 0.00 0.00 0.01 0.17 -0.09 0.28 0.34 -0.18 0.53 18 6 0.00 0.00 0.00 0.02 -0.06 0.01 -0.01 0.03 -0.01 19 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 20 1 0.00 0.00 0.00 -0.03 -0.05 0.13 0.01 0.02 -0.05 21 1 0.00 0.00 0.00 0.07 0.03 -0.01 -0.04 -0.02 0.00 22 1 0.00 0.00 0.00 0.04 -0.05 0.01 -0.05 0.06 -0.01 23 1 0.00 0.00 0.00 0.20 0.04 0.00 -0.10 -0.02 0.00 24 1 0.00 0.00 0.00 -0.48 0.69 -0.17 0.22 -0.32 0.08 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3116.4460 3124.4671 3125.9184 Red. masses -- 1.1008 1.1034 1.1013 Frc consts -- 6.2992 6.3465 6.3404 IR Inten -- 7.8264 1.3729 18.7051 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 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 0.01 -0.04 0.04 -0.01 0.03 -0.03 12 6 0.00 0.00 0.00 0.02 0.03 -0.02 -0.02 -0.03 0.02 13 1 0.00 0.00 0.00 -0.08 -0.35 0.09 0.06 0.27 -0.07 14 1 0.00 0.00 0.00 0.09 -0.04 0.13 -0.07 0.03 -0.10 15 1 0.00 0.00 0.00 -0.28 -0.01 0.06 0.20 0.01 -0.04 16 1 0.00 0.00 0.00 0.11 0.43 -0.11 -0.07 -0.28 0.07 17 1 0.00 0.00 0.00 -0.22 0.11 -0.35 0.18 -0.09 0.28 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 19 6 0.00 0.00 0.00 -0.05 0.02 -0.01 -0.07 0.02 -0.01 20 1 0.00 0.00 0.00 -0.02 -0.02 0.06 -0.02 -0.01 0.04 21 1 0.00 0.00 0.00 0.37 0.13 -0.02 0.52 0.18 -0.02 22 1 0.00 0.00 0.00 0.24 -0.33 0.07 0.32 -0.43 0.10 23 1 0.00 0.00 0.00 -0.10 -0.03 0.00 -0.19 -0.05 0.01 24 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.06 -0.08 0.02 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.32 0.12 0.66 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.09 -0.11 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.48 0.01 0.43 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3129.8425 3135.6651 3137.5157 Red. masses -- 1.1027 1.1026 1.1030 Frc consts -- 6.3642 6.3874 6.3973 IR Inten -- 18.8910 9.2517 23.7427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 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 -0.04 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.01 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.10 0.47 -0.12 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.11 -0.07 0.19 15 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.61 0.03 -0.14 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.11 0.45 -0.11 17 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.14 0.07 -0.22 18 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.03 0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.15 -0.28 0.75 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 -0.42 -0.12 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.22 -0.26 0.05 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.07 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 1 0.08 -0.11 0.03 0.00 0.00 0.00 0.00 0.01 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.09 -0.05 -0.22 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.52 0.65 -0.16 -0.01 0.01 0.00 31 1 0.00 0.00 0.00 -0.33 0.00 0.33 -0.01 0.00 0.01 82 83 84 A A A Frequencies -- 3158.5588 3163.4896 3172.4807 Red. masses -- 1.1033 1.0910 1.0936 Frc consts -- 6.4850 6.4330 6.4849 IR Inten -- 11.7517 6.2415 13.3052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 -0.07 -0.01 0.00 -0.01 0.00 8 1 -0.01 0.01 0.00 -0.50 0.85 0.11 -0.05 0.09 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.09 -0.34 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.44 -0.22 0.68 -0.01 0.00 -0.01 0.01 0.00 0.01 15 1 0.24 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 -0.19 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 0.13 -0.06 0.21 0.00 0.00 -0.01 0.01 -0.01 0.02 18 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.06 21 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.17 0.06 0.00 22 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 -0.07 0.02 23 1 -0.03 -0.01 0.00 -0.10 -0.03 0.00 0.90 0.26 -0.02 24 1 0.00 -0.01 0.00 -0.01 0.02 0.00 0.12 -0.19 0.04 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 27 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 28 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3175.0227 3191.5122 3205.4369 Red. masses -- 1.0880 1.0916 1.0967 Frc consts -- 6.4620 6.5508 6.6392 IR Inten -- 4.5586 6.7390 5.1490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.00 -0.01 -0.04 0.00 0.01 0.02 0.00 0.00 4 6 -0.02 0.03 0.00 -0.03 0.05 0.01 0.03 -0.04 -0.01 5 6 -0.01 -0.01 0.00 -0.02 -0.04 0.00 -0.04 -0.06 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.07 0.12 -0.01 0.28 0.50 -0.04 0.40 0.69 -0.06 27 1 0.24 -0.40 -0.05 0.33 -0.58 -0.07 -0.29 0.49 0.06 28 1 -0.86 0.00 0.12 0.45 0.01 -0.06 -0.17 0.00 0.02 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Molecular mass: 191.13101 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1597.572174455.397464527.52682 X 0.99999 0.00128 0.00427 Y -0.00278 0.92736 0.37417 Z -0.00349 -0.37417 0.92735 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05422 0.01944 0.01913 Rotational constants (GHZ): 1.12968 0.40507 0.39862 Zero-point vibrational energy 708768.6 (Joules/Mol) 169.39975 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.79 66.68 85.75 105.35 116.31 (Kelvin) 151.52 190.62 272.62 305.95 312.19 354.53 426.12 453.67 497.63 530.75 569.19 634.47 681.79 752.89 768.60 861.74 934.61 1021.10 1048.78 1106.91 1146.88 1151.48 1199.88 1234.54 1338.19 1348.65 1377.82 1388.73 1457.87 1467.63 1476.13 1500.87 1541.20 1584.60 1605.58 1617.43 1620.91 1640.95 1720.55 1736.75 1817.59 1834.00 1888.17 1917.09 1940.21 1953.56 1995.27 2015.45 2034.64 2036.25 2038.61 2102.48 2117.81 2138.00 2145.05 2149.61 2152.56 2158.62 2172.23 2177.45 2189.95 2221.48 2400.98 2427.91 2521.02 4389.21 4393.44 4406.31 4426.62 4441.60 4483.87 4495.41 4497.49 4503.14 4511.52 4514.18 4544.46 4551.55 4564.49 4568.14 4591.87 4611.90 Zero-point correction= 0.269956 (Hartree/Particle) Thermal correction to Energy= 0.284730 Thermal correction to Enthalpy= 0.285675 Thermal correction to Gibbs Free Energy= 0.226883 Sum of electronic and zero-point Energies= -597.188889 Sum of electronic and thermal Energies= -597.174114 Sum of electronic and thermal Enthalpies= -597.173170 Sum of electronic and thermal Free Energies= -597.231961 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 178.671 54.139 123.738 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.649 Rotational 0.889 2.981 31.844 Vibrational 176.894 48.178 50.245 Vibration 1 0.594 1.984 5.847 Vibration 2 0.595 1.979 4.968 Vibration 3 0.597 1.974 4.471 Vibration 4 0.599 1.967 4.065 Vibration 5 0.600 1.962 3.870 Vibration 6 0.605 1.945 3.354 Vibration 7 0.613 1.921 2.910 Vibration 8 0.633 1.854 2.233 Vibration 9 0.644 1.822 2.021 Vibration 10 0.646 1.815 1.984 Vibration 11 0.661 1.769 1.756 Vibration 12 0.690 1.681 1.438 Vibration 13 0.703 1.644 1.334 Vibration 14 0.724 1.584 1.185 Vibration 15 0.741 1.536 1.084 Vibration 16 0.762 1.480 0.979 Vibration 17 0.801 1.381 0.824 Vibration 18 0.831 1.308 0.727 Vibration 19 0.878 1.198 0.602 Vibration 20 0.889 1.174 0.578 Vibration 21 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.437892-104 -104.358633 -240.294632 Total V=0 0.648782D+20 19.812099 45.619043 Vib (Bot) 0.207475-118 -118.683035 -273.277788 Vib (Bot) 1 0.696176D+01 0.842719 1.940433 Vib (Bot) 2 0.446235D+01 0.649564 1.495675 Vib (Bot) 3 0.346522D+01 0.539730 1.242775 Vib (Bot) 4 0.281544D+01 0.449547 1.035119 Vib (Bot) 5 0.254727D+01 0.406074 0.935021 Vib (Bot) 6 0.194677D+01 0.289314 0.666170 Vib (Bot) 7 0.153776D+01 0.186888 0.430325 Vib (Bot) 8 0.105645D+01 0.023850 0.054917 Vib (Bot) 9 0.933042D+00 -0.030099 -0.069306 Vib (Bot) 10 0.912746D+00 -0.039650 -0.091298 Vib (Bot) 11 0.793395D+00 -0.100511 -0.231435 Vib (Bot) 12 0.643507D+00 -0.191447 -0.440822 Vib (Bot) 13 0.597827D+00 -0.223424 -0.514453 Vib (Bot) 14 0.534858D+00 -0.271762 -0.625754 Vib (Bot) 15 0.493907D+00 -0.306354 -0.705407 Vib (Bot) 16 0.451987D+00 -0.344874 -0.794103 Vib (Bot) 17 0.391709D+00 -0.407037 -0.937237 Vib (Bot) 18 0.354788D+00 -0.450031 -1.036235 Vib (Bot) 19 0.307535D+00 -0.512106 -1.179167 Vib (Bot) 20 0.298207D+00 -0.525483 -1.209968 Vib (Bot) 21 0.249579D+00 -0.602793 -1.387981 Vib (V=0) 0.307395D+06 5.487696 12.635887 Vib (V=0) 1 0.747970D+01 0.873884 2.012192 Vib (V=0) 2 0.499027D+01 0.698124 1.607491 Vib (V=0) 3 0.400110D+01 0.602180 1.386570 Vib (V=0) 4 0.335950D+01 0.526274 1.211791 Vib (V=0) 5 0.309587D+01 0.490783 1.130071 Vib (V=0) 6 0.250995D+01 0.399665 0.920263 Vib (V=0) 7 0.211700D+01 0.325721 0.750001 Vib (V=0) 8 0.166880D+01 0.222404 0.512105 Vib (V=0) 9 0.155857D+01 0.192726 0.443768 Vib (V=0) 10 0.154072D+01 0.187725 0.432252 Vib (V=0) 11 0.143780D+01 0.157699 0.363116 Vib (V=0) 12 0.131492D+01 0.118901 0.273779 Vib (V=0) 13 0.127936D+01 0.106992 0.246358 Vib (V=0) 14 0.123217D+01 0.090671 0.208777 Vib (V=0) 15 0.120281D+01 0.080198 0.184662 Vib (V=0) 16 0.117401D+01 0.069672 0.160427 Vib (V=0) 17 0.113517D+01 0.055059 0.126779 Vib (V=0) 18 0.111309D+01 0.046529 0.107136 Vib (V=0) 19 0.108701D+01 0.036233 0.083428 Vib (V=0) 20 0.108217D+01 0.034297 0.078973 Vib (V=0) 21 0.105883D+01 0.024826 0.057163 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103861D+09 8.016452 18.458563 Rotational 0.203212D+07 6.307950 14.524593 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003705 -0.000002850 -0.000001643 2 6 -0.000004049 -0.000000745 -0.000006815 3 6 0.000001853 -0.000000752 -0.000002438 4 6 0.000005979 0.000001818 -0.000004565 5 6 0.000003811 0.000002281 -0.000000188 6 6 -0.000003704 0.000001975 0.000007475 7 6 -0.000004428 0.000002791 -0.000006744 8 1 -0.000001082 -0.000003741 0.000000917 9 6 0.000001928 -0.000003938 -0.000004725 10 7 -0.000001562 0.000001251 -0.000003832 11 6 0.000001363 0.000001572 0.000004181 12 6 0.000004005 -0.000003350 0.000005825 13 1 -0.000000298 -0.000000343 0.000004687 14 1 0.000001445 -0.000003957 0.000004151 15 1 0.000002273 -0.000002508 0.000007192 16 1 0.000002963 -0.000000369 0.000003751 17 1 0.000000159 0.000000332 0.000003474 18 6 -0.000003496 -0.000002750 0.000000067 19 6 -0.000000287 0.000003748 0.000001132 20 1 -0.000001890 0.000001223 -0.000002796 21 1 0.000000508 0.000001501 0.000000324 22 1 0.000002720 0.000001651 -0.000001388 23 1 -0.000001008 0.000000772 -0.000000227 24 1 -0.000001410 0.000000704 0.000000092 25 8 0.000005968 -0.000002674 0.000009154 26 1 0.000001368 0.000003763 -0.000000229 27 1 0.000002333 0.000004614 -0.000003430 28 1 -0.000000072 0.000002357 -0.000005223 29 1 -0.000001433 -0.000002048 -0.000001830 30 1 -0.000006077 -0.000002979 -0.000001100 31 1 -0.000004174 0.000000650 -0.000005251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009154 RMS 0.000003314 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009695 RMS 0.000002212 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 --- 0.00036 0.00096 0.00225 0.00303 0.00327 Eigenvalues --- 0.00529 0.00990 0.01629 0.01689 0.01764 Eigenvalues --- 0.01872 0.02055 0.02405 0.02490 0.02652 Eigenvalues --- 0.02698 0.02943 0.04274 0.04314 0.04403 Eigenvalues --- 0.04426 0.04457 0.04519 0.04974 0.05037 Eigenvalues --- 0.05420 0.05635 0.05851 0.08228 0.08441 Eigenvalues --- 0.11018 0.11634 0.11921 0.11968 0.12095 Eigenvalues --- 0.12253 0.12301 0.12332 0.12508 0.13325 Eigenvalues --- 0.13425 0.13935 0.14556 0.15402 0.16132 Eigenvalues --- 0.16338 0.18198 0.18489 0.19072 0.19420 Eigenvalues --- 0.19930 0.22350 0.22786 0.23800 0.25043 Eigenvalues --- 0.27467 0.28851 0.29755 0.30621 0.32673 Eigenvalues --- 0.33454 0.33816 0.33908 0.33981 0.34097 Eigenvalues --- 0.34155 0.34203 0.34383 0.34433 0.34612 Eigenvalues --- 0.34780 0.34897 0.35164 0.35408 0.35748 Eigenvalues --- 0.35962 0.36195 0.36984 0.37559 0.42398 Eigenvalues --- 0.43379 0.44316 0.48656 0.48756 0.51347 Eigenvalues --- 0.53112 0.83570 Angle between quadratic step and forces= 81.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00087606 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000000 Iteration 3 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 2.84161 0.00000 0.00000 0.00000 0.00000 2.84162 R2 2.06238 0.00000 0.00000 -0.00001 -0.00001 2.06237 R3 2.05736 0.00000 0.00000 -0.00001 -0.00001 2.05735 R4 2.05896 0.00000 0.00000 0.00003 0.00003 2.05899 R5 2.63252 0.00001 0.00000 0.00004 0.00004 2.63256 R6 2.62629 0.00000 0.00000 -0.00002 -0.00002 2.62627 R7 2.61936 0.00000 0.00000 -0.00002 -0.00002 2.61934 R8 2.04702 0.00000 0.00000 0.00001 0.00001 2.04703 R9 2.62134 0.00001 0.00000 0.00004 0.00004 2.62137 R10 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 R11 2.62279 0.00001 0.00000 -0.00002 -0.00002 2.62277 R12 2.04395 0.00000 0.00000 0.00001 0.00001 2.04395 R13 2.62802 0.00001 0.00000 0.00004 0.00004 2.62806 R14 2.83885 0.00000 0.00000 0.00000 0.00000 2.83885 R15 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R16 2.57847 0.00001 0.00000 0.00002 0.00002 2.57849 R17 2.30316 0.00001 0.00000 0.00000 0.00000 2.30316 R18 2.76622 0.00000 0.00000 0.00000 0.00000 2.76622 R19 2.75710 0.00001 0.00000 0.00000 0.00000 2.75711 R20 2.87376 0.00000 0.00000 0.00001 0.00001 2.87377 R21 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R22 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R23 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R24 2.05655 0.00000 0.00000 0.00001 0.00001 2.05656 R25 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R26 2.87900 0.00001 0.00000 0.00002 0.00002 2.87902 R27 2.05078 0.00000 0.00000 0.00001 0.00001 2.05079 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R30 2.06016 0.00000 0.00000 0.00000 0.00000 2.06016 R31 2.06087 0.00000 0.00000 0.00001 0.00001 2.06088 A1 1.93069 0.00000 0.00000 0.00003 0.00003 1.93072 A2 1.94265 0.00000 0.00000 -0.00007 -0.00007 1.94259 A3 1.93894 0.00000 0.00000 0.00002 0.00002 1.93896 A4 1.88106 0.00000 0.00000 0.00004 0.00004 1.88110 A5 1.87619 0.00000 0.00000 -0.00002 -0.00002 1.87617 A6 1.89191 0.00000 0.00000 -0.00001 -0.00001 1.89191 A7 2.10616 0.00000 0.00000 -0.00003 -0.00003 2.10612 A8 2.11167 0.00000 0.00000 0.00004 0.00004 2.11171 A9 2.06516 0.00000 0.00000 0.00000 0.00000 2.06515 A10 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A11 2.08150 0.00000 0.00000 0.00000 0.00000 2.08149 A12 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A13 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A14 2.09321 0.00000 0.00000 0.00001 0.00001 2.09322 A15 2.09218 0.00000 0.00000 -0.00001 -0.00001 2.09217 A16 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A17 2.11408 0.00000 0.00000 0.00000 0.00000 2.11409 A18 2.08171 0.00000 0.00000 -0.00001 -0.00001 2.08170 A19 2.09127 0.00000 0.00000 0.00000 0.00000 2.09127 A20 2.06593 0.00000 0.00000 0.00007 0.00007 2.06600 A21 2.12267 0.00000 0.00000 -0.00007 -0.00007 2.12260 A22 2.11400 0.00000 0.00000 0.00000 0.00000 2.11401 A23 2.08577 0.00000 0.00000 0.00001 0.00001 2.08578 A24 2.08329 0.00000 0.00000 -0.00002 -0.00002 2.08327 A25 2.06531 0.00000 0.00000 -0.00004 -0.00004 2.06527 A26 2.08857 0.00000 0.00000 0.00002 0.00002 2.08859 A27 2.12900 0.00000 0.00000 0.00002 0.00002 2.12902 A28 2.02791 0.00000 0.00000 0.00000 0.00000 2.02791 A29 2.15767 0.00000 0.00000 -0.00002 -0.00002 2.15765 A30 2.04288 0.00000 0.00000 0.00001 0.00001 2.04288 A31 1.94815 0.00000 0.00000 -0.00003 -0.00003 1.94812 A32 1.90188 0.00000 0.00000 0.00000 0.00000 1.90188 A33 1.87588 0.00000 0.00000 0.00002 0.00002 1.87590 A34 1.91905 0.00000 0.00000 0.00001 0.00001 1.91905 A35 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A36 1.88789 0.00000 0.00000 0.00001 0.00001 1.88789 A37 1.93134 0.00000 0.00000 -0.00002 -0.00002 1.93133 A38 1.91519 0.00000 0.00000 0.00002 0.00002 1.91521 A39 1.92890 0.00000 0.00000 0.00001 0.00001 1.92891 A40 1.90058 0.00000 0.00000 0.00000 0.00000 1.90058 A41 1.89311 0.00000 0.00000 0.00000 0.00000 1.89311 A42 1.89400 0.00000 0.00000 -0.00001 -0.00001 1.89399 A43 1.95920 0.00000 0.00000 0.00002 0.00002 1.95922 A44 1.91149 0.00000 0.00000 -0.00001 -0.00001 1.91148 A45 1.87674 0.00000 0.00000 0.00002 0.00002 1.87676 A46 1.91532 0.00000 0.00000 -0.00001 -0.00001 1.91530 A47 1.93057 0.00000 0.00000 -0.00001 -0.00001 1.93055 A48 1.86795 0.00000 0.00000 0.00000 0.00000 1.86795 A49 1.93285 0.00000 0.00000 -0.00002 -0.00002 1.93283 A50 1.93915 0.00000 0.00000 0.00001 0.00001 1.93916 A51 1.91867 0.00000 0.00000 0.00001 0.00001 1.91868 A52 1.88977 0.00000 0.00000 -0.00001 -0.00001 1.88976 A53 1.89335 0.00000 0.00000 0.00000 0.00000 1.89335 A54 1.88879 0.00000 0.00000 0.00000 0.00000 1.88879 D1 1.38408 0.00000 0.00000 -0.00300 -0.00300 1.38109 D2 -1.73563 0.00000 0.00000 -0.00310 -0.00310 -1.73873 D3 -2.80829 0.00000 0.00000 -0.00297 -0.00297 -2.81126 D4 0.35518 0.00000 0.00000 -0.00307 -0.00307 0.35211 D5 -0.69818 0.00000 0.00000 -0.00301 -0.00301 -0.70120 D6 2.46529 0.00000 0.00000 -0.00311 -0.00311 2.46217 D7 -3.09686 0.00000 0.00000 -0.00013 -0.00013 -3.09698 D8 0.03567 0.00000 0.00000 -0.00011 -0.00011 0.03556 D9 0.02343 0.00000 0.00000 -0.00003 -0.00003 0.02340 D10 -3.12723 0.00000 0.00000 -0.00001 -0.00001 -3.12724 D11 3.10279 0.00000 0.00000 0.00009 0.00009 3.10288 D12 -0.02168 0.00000 0.00000 0.00015 0.00015 -0.02152 D13 -0.01743 0.00000 0.00000 -0.00001 -0.00001 -0.01743 D14 3.14129 0.00000 0.00000 0.00005 0.00005 3.14135 D15 -0.00166 0.00000 0.00000 0.00003 0.00003 -0.00163 D16 3.13058 0.00000 0.00000 0.00003 0.00003 3.13061 D17 -3.13413 0.00000 0.00000 0.00001 0.00001 -3.13412 D18 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00188 D19 -0.02652 0.00000 0.00000 0.00000 0.00000 -0.02652 D20 3.10251 0.00000 0.00000 -0.00001 -0.00001 3.10249 D21 3.12442 0.00000 0.00000 0.00000 0.00000 3.12443 D22 -0.02973 0.00000 0.00000 -0.00001 -0.00001 -0.02975 D23 0.03237 0.00000 0.00000 -0.00003 -0.00003 0.03234 D24 3.08803 0.00000 0.00000 -0.00007 -0.00007 3.08796 D25 -3.09689 0.00000 0.00000 -0.00002 -0.00002 -3.09691 D26 -0.04123 0.00000 0.00000 -0.00006 -0.00006 -0.04129 D27 -0.01033 0.00000 0.00000 0.00003 0.00003 -0.01029 D28 3.11416 0.00000 0.00000 -0.00003 -0.00003 3.11413 D29 -3.06311 0.00000 0.00000 0.00007 0.00007 -3.06305 D30 0.06137 0.00000 0.00000 0.00001 0.00001 0.06138 D31 2.26075 0.00000 0.00000 -0.00013 -0.00013 2.26061 D32 -0.90677 0.00000 0.00000 -0.00015 -0.00015 -0.90692 D33 -0.96840 -0.00001 0.00000 -0.00017 -0.00017 -0.96857 D34 2.14726 0.00000 0.00000 -0.00019 -0.00019 2.14707 D35 3.11127 0.00000 0.00000 -0.00012 -0.00012 3.11115 D36 -0.39085 0.00000 0.00000 -0.00015 -0.00015 -0.39100 D37 -0.00377 0.00000 0.00000 -0.00009 -0.00009 -0.00386 D38 2.77730 -0.00001 0.00000 -0.00013 -0.00013 2.77717 D39 -1.40183 0.00000 0.00000 -0.00017 -0.00017 -1.40200 D40 0.72097 0.00000 0.00000 -0.00018 -0.00018 0.72080 D41 2.76292 0.00000 0.00000 -0.00016 -0.00016 2.76277 D42 2.07587 0.00000 0.00000 -0.00013 -0.00013 2.07574 D43 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File lengths (MBytes): RWF= 842 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 02:57:13 2016.