Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567377/Gau-14242.inp" -scrdir="/scratch/webmo-5066/567377/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14243. 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-to-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 1.51133 B2 1.40188 B3 1.39465 B4 1.39499 B5 1.40082 B6 1.39861 B7 1.0868 B8 1.50887 B9 1.37611 B10 1.47174 B11 1.53028 B12 1.0962 B13 1.09375 B14 1.0964 B15 1.09302 B16 1.09474 B17 1.4671 B18 1.53344 B19 1.09634 B20 1.09543 B21 1.09534 B22 1.08958 B23 1.09681 B24 1.23091 B25 1.08672 B26 1.08692 B27 1.08782 B28 1.09529 B29 1.09836 B30 1.09486 A1 120.94798 A2 120.83922 A3 120.26318 A4 119.80227 A5 118.2733 A6 119.94451 A7 117.86039 A8 119.09182 A9 116.51388 A10 112.33994 A11 111.32554 A12 110.11294 A13 110.34455 A14 108.38084 A15 107.72488 A16 124.62971 A17 113.41677 A18 110.25194 A19 111.71347 A20 110.51651 A21 109.14851 A22 107.60822 A23 119.31199 A24 120.02408 A25 119.84725 A26 119.4541 A27 111.46579 A28 111.2569 A29 111.37564 D1 -179.43741 D2 0.94873 D3 -0.51497 D4 0.15284 D5 177.35146 D6 175.89277 D7 131.30774 D8 176.53422 D9 -85.51308 D10 -59.09188 D11 61.40724 D12 -179.18305 D13 36.05841 D14 152.68748 D15 -18.96561 D16 -87.98116 D17 -177.47822 D18 -57.47641 D19 62.91036 D20 34.255 D21 149.79656 D22 -50.06726 D23 177.20799 D24 178.93036 D25 -179.05145 D26 -31.7015 D27 87.89953 D28 -152.46517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5113 estimate D2E/DX2 ! ! R2 R(1,29) 1.0953 estimate D2E/DX2 ! ! R3 R(1,30) 1.0984 estimate D2E/DX2 ! ! R4 R(1,31) 1.0949 estimate D2E/DX2 ! ! R5 R(2,3) 1.4019 estimate D2E/DX2 ! ! R6 R(2,7) 1.3986 estimate D2E/DX2 ! ! R7 R(3,4) 1.3946 estimate D2E/DX2 ! ! R8 R(3,28) 1.0878 estimate D2E/DX2 ! ! R9 R(4,5) 1.395 estimate D2E/DX2 ! ! R10 R(4,27) 1.0869 estimate D2E/DX2 ! ! R11 R(5,6) 1.4008 estimate D2E/DX2 ! ! R12 R(5,26) 1.0867 estimate D2E/DX2 ! ! R13 R(6,7) 1.3998 estimate D2E/DX2 ! ! R14 R(6,9) 1.5089 estimate D2E/DX2 ! ! R15 R(7,8) 1.0868 estimate D2E/DX2 ! ! R16 R(9,10) 1.3761 estimate D2E/DX2 ! ! R17 R(9,25) 1.2309 estimate D2E/DX2 ! ! R18 R(10,11) 1.4717 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) 1.093 estimate D2E/DX2 ! ! R22 R(11,17) 1.0947 estimate D2E/DX2 ! ! R23 R(12,13) 1.0962 estimate D2E/DX2 ! ! R24 R(12,14) 1.0938 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) 1.0968 estimate D2E/DX2 ! ! R29 R(19,20) 1.0963 estimate D2E/DX2 ! ! R30 R(19,21) 1.0954 estimate D2E/DX2 ! ! R31 R(19,22) 1.0953 estimate D2E/DX2 ! ! A1 A(2,1,29) 111.4658 estimate D2E/DX2 ! ! A2 A(2,1,30) 111.2569 estimate D2E/DX2 ! ! A3 A(2,1,31) 111.3756 estimate D2E/DX2 ! ! A4 A(29,1,30) 107.2022 estimate D2E/DX2 ! ! A5 A(29,1,31) 108.0528 estimate D2E/DX2 ! ! A6 A(30,1,31) 107.277 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.948 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.7774 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.2733 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.8392 estimate D2E/DX2 ! ! A11 A(2,3,28) 119.4541 estimate D2E/DX2 ! ! A12 A(4,3,28) 119.7019 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2632 estimate D2E/DX2 ! ! A14 A(3,4,27) 119.8873 estimate D2E/DX2 ! ! A15 A(5,4,27) 119.8473 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.8023 estimate D2E/DX2 ! ! A17 A(4,5,26) 120.1494 estimate D2E/DX2 ! ! A18 A(6,5,26) 120.0241 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.3108 estimate D2E/DX2 ! ! A20 A(5,6,9) 122.5167 estimate D2E/DX2 ! ! A21 A(7,6,9) 117.8604 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.4775 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.9445 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.5716 estimate D2E/DX2 ! ! A25 A(6,9,10) 119.0918 estimate D2E/DX2 ! ! A26 A(6,9,25) 119.312 estimate D2E/DX2 ! ! A27 A(10,9,25) 121.5814 estimate D2E/DX2 ! ! A28 A(9,10,11) 116.5139 estimate D2E/DX2 ! ! A29 A(9,10,18) 124.6297 estimate D2E/DX2 ! ! A30 A(11,10,18) 117.1189 estimate D2E/DX2 ! ! A31 A(10,11,12) 112.3399 estimate D2E/DX2 ! ! A32 A(10,11,16) 108.3808 estimate D2E/DX2 ! ! A33 A(10,11,17) 107.7249 estimate D2E/DX2 ! ! A34 A(12,11,16) 109.8587 estimate D2E/DX2 ! ! A35 A(12,11,17) 110.398 estimate D2E/DX2 ! ! A36 A(16,11,17) 108.0082 estimate D2E/DX2 ! ! A37 A(11,12,13) 111.3255 estimate D2E/DX2 ! ! A38 A(11,12,14) 110.1129 estimate D2E/DX2 ! ! A39 A(11,12,15) 110.3445 estimate D2E/DX2 ! ! A40 A(13,12,14) 108.5957 estimate D2E/DX2 ! ! A41 A(13,12,15) 108.1484 estimate D2E/DX2 ! ! A42 A(14,12,15) 108.2274 estimate D2E/DX2 ! ! A43 A(10,18,19) 113.4168 estimate D2E/DX2 ! ! A44 A(10,18,23) 109.1485 estimate D2E/DX2 ! ! A45 A(10,18,24) 107.6082 estimate D2E/DX2 ! ! A46 A(19,18,23) 109.3924 estimate D2E/DX2 ! ! A47 A(19,18,24) 110.2516 estimate D2E/DX2 ! ! A48 A(23,18,24) 106.798 estimate D2E/DX2 ! ! A49 A(18,19,20) 110.2519 estimate D2E/DX2 ! ! A50 A(18,19,21) 111.7135 estimate D2E/DX2 ! ! A51 A(18,19,22) 110.5165 estimate D2E/DX2 ! ! A52 A(20,19,21) 107.9247 estimate D2E/DX2 ! ! A53 A(20,19,22) 108.2309 estimate D2E/DX2 ! ! A54 A(21,19,22) 108.0876 estimate D2E/DX2 ! ! D1 D(29,1,2,3) -31.7015 estimate D2E/DX2 ! ! D2 D(29,1,2,7) 148.7185 estimate D2E/DX2 ! ! D3 D(30,1,2,3) 87.8995 estimate D2E/DX2 ! ! D4 D(30,1,2,7) -91.6805 estimate D2E/DX2 ! ! D5 D(31,1,2,3) -152.4652 estimate D2E/DX2 ! ! D6 D(31,1,2,7) 27.9548 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.4374 estimate D2E/DX2 ! ! D8 D(1,2,3,28) 1.3583 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.1528 estimate D2E/DX2 ! ! D10 D(7,2,3,28) -179.0514 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 177.8804 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -3.0576 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -1.7106 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 177.3515 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.9487 estimate D2E/DX2 ! ! D16 D(2,3,4,27) -178.4964 estimate D2E/DX2 ! ! D17 D(28,3,4,5) -179.8489 estimate D2E/DX2 ! ! D18 D(28,3,4,27) 0.706 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.515 estimate D2E/DX2 ! ! D20 D(3,4,5,26) -178.7238 estimate D2E/DX2 ! ! D21 D(27,4,5,6) 178.9304 estimate D2E/DX2 ! ! D22 D(27,4,5,26) 0.7216 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -1.0031 estimate D2E/DX2 ! ! D24 D(4,5,6,9) -174.4456 estimate D2E/DX2 ! ! D25 D(26,5,6,7) 177.208 estimate D2E/DX2 ! ! D26 D(26,5,6,9) 3.7655 estimate D2E/DX2 ! ! D27 D(5,6,7,2) 2.146 estimate D2E/DX2 ! ! D28 D(5,6,7,8) -176.9285 estimate D2E/DX2 ! ! D29 D(9,6,7,2) 175.8928 estimate D2E/DX2 ! ! D30 D(9,6,7,8) -3.1818 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -55.1596 estimate D2E/DX2 ! ! D32 D(5,6,9,25) 123.4654 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 131.3077 estimate D2E/DX2 ! ! D34 D(7,6,9,25) -50.0673 estimate D2E/DX2 ! ! D35 D(6,9,10,11) 176.5342 estimate D2E/DX2 ! ! D36 D(6,9,10,18) -18.9656 estimate D2E/DX2 ! ! D37 D(25,9,10,11) -2.0584 estimate D2E/DX2 ! ! D38 D(25,9,10,18) 162.4418 estimate D2E/DX2 ! ! D39 D(9,10,11,12) -85.5131 estimate D2E/DX2 ! ! D40 D(9,10,11,16) 36.0584 estimate D2E/DX2 ! ! D41 D(9,10,11,17) 152.6875 estimate D2E/DX2 ! ! D42 D(18,10,11,12) 108.7901 estimate D2E/DX2 ! ! D43 D(18,10,11,16) -129.6384 estimate D2E/DX2 ! ! D44 D(18,10,11,17) -13.0093 estimate D2E/DX2 ! ! D45 D(9,10,18,19) -87.9812 estimate D2E/DX2 ! ! D46 D(9,10,18,23) 34.255 estimate D2E/DX2 ! ! D47 D(9,10,18,24) 149.7966 estimate D2E/DX2 ! ! D48 D(11,10,18,19) 76.434 estimate D2E/DX2 ! ! D49 D(11,10,18,23) -161.3299 estimate D2E/DX2 ! ! D50 D(11,10,18,24) -45.7883 estimate D2E/DX2 ! ! D51 D(10,11,12,13) -59.0919 estimate D2E/DX2 ! ! D52 D(10,11,12,14) 61.4072 estimate D2E/DX2 ! ! D53 D(10,11,12,15) -179.183 estimate D2E/DX2 ! ! D54 D(16,11,12,13) -179.8156 estimate D2E/DX2 ! ! D55 D(16,11,12,14) -59.3165 estimate D2E/DX2 ! ! D56 D(16,11,12,15) 60.0932 estimate D2E/DX2 ! ! D57 D(17,11,12,13) 61.1721 estimate D2E/DX2 ! ! D58 D(17,11,12,14) -178.3288 estimate D2E/DX2 ! ! D59 D(17,11,12,15) -58.9191 estimate D2E/DX2 ! ! D60 D(10,18,19,20) -177.4782 estimate D2E/DX2 ! ! D61 D(10,18,19,21) -57.4764 estimate D2E/DX2 ! ! D62 D(10,18,19,22) 62.9104 estimate D2E/DX2 ! ! D63 D(23,18,19,20) 60.4212 estimate D2E/DX2 ! ! D64 D(23,18,19,21) -179.577 estimate D2E/DX2 ! ! D65 D(23,18,19,22) -59.1902 estimate D2E/DX2 ! ! D66 D(24,18,19,20) -56.7366 estimate D2E/DX2 ! ! D67 D(24,18,19,21) 63.2652 estimate D2E/DX2 ! ! D68 D(24,18,19,22) -176.348 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 1.511330 3 6 0 1.202303 0.000000 2.232262 4 6 0 1.199686 -0.011758 3.626856 5 6 0 -0.006230 -0.043698 4.327386 6 6 0 -1.218792 -0.053091 3.626022 7 6 0 -1.201596 -0.008809 2.227003 8 1 0 -2.149218 0.034476 1.696658 9 6 0 -2.556704 0.036036 4.317927 10 7 0 -2.864102 -0.877307 5.300265 11 6 0 -4.149796 -0.690723 5.991789 12 6 0 -4.044049 0.290032 7.161695 13 1 0 -3.312767 -0.051594 7.903437 14 1 0 -3.738970 1.275971 6.799553 15 1 0 -5.014490 0.393399 7.661355 16 1 0 -4.881538 -0.325904 5.266422 17 1 0 -4.483595 -1.671615 6.345169 18 6 0 -2.189362 -2.167631 5.479612 19 6 0 -2.814215 -3.301504 4.657836 20 1 0 -2.300205 -4.247618 4.864290 21 1 0 -3.875428 -3.435865 4.893905 22 1 0 -2.728144 -3.091487 3.586270 23 1 0 -1.138871 -2.062099 5.210323 24 1 0 -2.219594 -2.412133 6.548395 25 8 0 -3.335913 0.937521 4.009216 26 1 0 -0.006682 -0.031890 5.414038 27 1 0 2.140572 0.013145 4.170457 28 1 0 2.148038 0.022453 1.695206 29 1 0 0.867231 0.535644 -0.400816 30 1 0 0.037518 -1.022944 -0.398211 31 1 0 -0.904062 0.471323 -0.399056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511330 0.000000 3 C 2.535454 1.401883 0.000000 4 C 3.820140 2.432043 1.394646 0.000000 5 C 4.327611 2.816402 2.419093 1.394990 0.000000 6 C 3.825743 2.441351 2.794117 2.418831 1.400823 7 C 2.530504 1.398605 2.403921 2.779523 2.416966 8 H 2.738426 2.157469 3.394224 3.865612 3.394000 9 C 5.018220 3.796712 4.299004 3.819729 2.551737 10 N 6.088149 4.829987 5.168942 4.479268 3.131905 11 C 7.321163 6.145927 6.576937 5.888196 4.511985 12 C 8.229722 6.954501 7.204696 6.331107 4.944559 13 H 8.569796 7.199730 7.249190 6.217151 4.870461 14 H 7.863964 6.601008 6.848682 6.009541 4.667599 15 H 9.164946 7.944979 8.263071 7.420062 6.032336 16 H 7.188242 6.167361 6.806281 6.306199 4.972932 17 H 7.947207 6.801685 7.213858 6.514909 5.173815 18 C 6.286340 5.023862 5.171779 4.423363 3.256498 19 C 6.365152 5.359126 5.737225 5.291195 4.313615 20 H 6.855255 5.880097 6.102245 5.632317 4.819080 21 H 7.125618 6.185946 6.683777 6.251937 5.176721 22 H 5.464558 4.615781 5.180641 4.991415 4.152961 23 H 5.718107 4.385411 4.313027 3.490002 2.477175 24 H 7.323009 6.009743 6.013050 5.097908 3.929548 25 O 5.299158 4.271615 4.963056 4.649622 3.485801 26 H 5.414136 3.902844 3.403874 2.156327 1.086716 27 H 4.687743 3.413675 2.153398 1.086917 2.153281 28 H 2.736475 2.156011 1.087818 2.152165 3.402003 29 H 1.095289 2.166866 2.707820 4.078274 4.842981 30 H 1.098360 2.166603 3.053281 4.309790 4.826189 31 H 1.094860 2.165421 3.403344 4.568050 4.838450 6 7 8 9 10 6 C 0.000000 7 C 1.399826 0.000000 8 H 2.143784 1.086797 0.000000 9 C 1.508869 2.492046 2.652753 0.000000 10 N 2.487864 3.600439 3.785286 1.376110 0.000000 11 C 3.820237 4.830166 4.793367 2.422382 1.471743 12 C 4.538810 5.702634 5.789847 3.219274 2.493968 13 H 4.762459 6.056466 6.315486 3.665404 2.767599 14 H 4.264857 5.384900 5.487090 3.015569 2.765839 15 H 5.557931 6.650724 6.626932 4.164965 3.437093 16 H 4.022567 4.783366 4.509840 2.536828 2.091707 17 H 4.546683 5.522295 5.474369 3.276995 2.084588 18 C 2.974740 4.026867 4.377399 2.518055 1.467097 19 C 3.763270 4.399015 4.509940 3.364673 2.508373 20 H 4.505199 5.111725 5.328510 4.325968 3.444859 21 H 4.484240 5.099654 5.024486 3.758309 2.781030 22 H 3.392871 3.698765 3.698302 3.216538 2.803365 23 H 2.559788 3.622173 4.214532 2.684920 2.094814 24 H 3.886766 5.048438 5.434170 3.328989 2.080604 25 O 2.368618 2.937199 2.751665 1.230912 2.276624 26 H 2.160245 3.403754 4.291128 2.776452 2.982034 27 H 3.403839 3.866210 4.952013 4.699646 5.207315 28 H 3.881920 3.391730 4.297274 5.386414 6.239197 29 H 4.573131 3.388496 3.708036 5.851451 6.958563 30 H 4.325896 3.074999 3.207558 5.485744 6.396346 31 H 4.071280 2.686119 2.476543 5.017034 6.175988 11 12 13 14 15 11 C 0.000000 12 C 1.530276 0.000000 13 H 2.182545 1.096203 0.000000 14 H 2.165443 1.093753 1.778380 0.000000 15 H 2.170362 1.096404 1.775524 1.774426 0.000000 16 H 1.093022 2.161672 3.080607 2.494385 2.504153 17 H 1.094737 2.169787 2.534464 3.073954 2.505690 18 C 2.507365 3.508472 3.408017 4.000240 4.393202 19 C 3.221705 4.547630 4.620000 5.137646 5.245441 20 H 4.164582 5.376740 5.279045 6.027050 6.060525 21 H 2.969248 4.365045 4.563679 5.084438 4.859990 22 H 3.683922 5.094108 5.312312 5.515582 5.829076 23 H 3.399563 4.216685 4.002602 4.519832 5.201679 24 H 2.645514 3.317600 2.933140 3.996711 4.113531 25 O 2.691501 3.295273 4.017940 2.839540 4.056083 26 H 4.234767 4.411154 4.138562 4.190481 5.505403 27 H 6.586456 6.875588 6.608951 6.563223 7.970312 28 H 7.657151 8.264143 8.268495 7.891929 9.329221 29 H 8.218268 9.020675 9.315463 8.579656 9.980656 30 H 7.646964 8.691103 9.004737 8.447170 9.616934 31 H 7.261407 8.188855 8.660640 7.778440 9.048310 16 17 18 19 20 16 H 0.000000 17 H 1.770026 0.000000 18 C 3.268825 2.501745 0.000000 19 C 3.674016 2.879316 1.533436 0.000000 20 H 4.712200 3.687274 2.171925 1.096341 0.000000 21 H 3.289815 2.364024 2.189587 1.095425 1.772329 22 H 3.886961 3.564992 2.174520 1.095339 1.775699 23 H 4.126146 3.553525 1.089581 2.155955 2.498986 24 H 3.616871 2.390684 1.096811 2.172273 2.492331 25 O 2.359187 3.685301 3.621962 4.319978 5.356259 26 H 4.885945 4.857825 3.054469 4.375438 4.830615 27 H 7.115203 7.172683 5.021752 5.981166 6.193222 28 H 7.892394 8.274696 6.158834 6.667070 6.932783 29 H 8.118386 8.888850 7.157506 7.339394 7.786757 30 H 7.534656 8.144594 6.388904 6.236010 6.599802 31 H 6.968036 7.930310 6.570754 6.592045 7.205583 21 22 23 24 25 21 H 0.000000 22 H 1.773350 0.000000 23 H 3.078328 2.494589 0.000000 24 H 2.554829 3.081287 1.755256 0.000000 25 O 4.494470 4.096483 3.907349 4.348998 0.000000 26 H 5.179265 4.484219 2.333474 3.442282 3.741265 27 H 6.972181 5.803827 4.017798 5.526989 5.556290 28 H 7.646816 6.086863 5.244538 6.968276 6.022102 29 H 8.142468 6.479171 6.500585 8.155331 6.105433 30 H 7.009981 5.272935 5.824035 7.435034 5.886329 31 H 7.218766 5.648337 6.159424 7.636231 5.056095 26 27 28 29 30 26 H 0.000000 27 H 2.481777 0.000000 28 H 4.298312 2.475281 0.000000 29 H 5.907482 4.773986 2.509410 0.000000 30 H 5.896302 5.135080 3.151118 1.765680 0.000000 31 H 5.903437 5.510006 3.728636 1.772461 1.766185 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 -4.077530 -0.325615 -1.371708 2 6 0 -2.965243 -0.176094 -0.359493 3 6 0 -3.230623 0.270563 0.942562 4 6 0 -2.200851 0.418827 1.871338 5 6 0 -0.882407 0.141852 1.509417 6 6 0 -0.594504 -0.297195 0.210705 7 6 0 -1.641792 -0.472078 -0.701499 8 1 0 -1.410885 -0.861271 -1.689597 9 6 0 0.787826 -0.730621 -0.211185 10 7 0 1.843694 0.133583 -0.032378 11 6 0 3.177366 -0.375662 -0.390170 12 6 0 3.829425 -1.153582 0.754995 13 1 0 3.939589 -0.529121 1.649185 14 1 0 3.221251 -2.025744 1.011418 15 1 0 4.824975 -1.504765 0.458935 16 1 0 3.076272 -1.020561 -1.266859 17 1 0 3.797391 0.481899 -0.670541 18 6 0 1.711790 1.581138 0.166519 19 6 0 1.681299 2.376121 -1.144396 20 1 0 1.626989 3.450953 -0.935233 21 1 0 2.576629 2.195143 -1.749034 22 1 0 0.805929 2.098541 -1.741425 23 1 0 0.803195 1.782724 0.733091 24 1 0 2.553031 1.908460 0.789550 25 8 0 0.948771 -1.856190 -0.682711 26 1 0 -0.084043 0.238061 2.240382 27 1 0 -2.427202 0.742802 2.883857 28 1 0 -4.255164 0.491451 1.233890 29 1 0 -5.022535 -0.600648 -0.891104 30 1 0 -4.250516 0.613238 -1.914870 31 1 0 -3.839478 -1.092657 -2.115817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340605 0.3801687 0.3685758 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 885.3134981404 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= 2.78D-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) = -597.457146054 A.U. after 14 cycles NFock= 14 Conv=0.97D-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 -- -19.58306 -14.77352 -10.64067 -10.58126 -10.56911 Alpha occ. eigenvalues -- -10.55822 -10.55814 -10.55114 -10.54987 -10.54718 Alpha occ. eigenvalues -- -10.54628 -10.53833 -10.53725 -10.52633 -1.15105 Alpha occ. eigenvalues -- -1.03911 -0.96839 -0.88108 -0.86863 -0.85630 Alpha occ. eigenvalues -- -0.83156 -0.78156 -0.74041 -0.72986 -0.69080 Alpha occ. eigenvalues -- -0.67895 -0.61430 -0.59250 -0.56768 -0.56095 Alpha occ. eigenvalues -- -0.54275 -0.51976 -0.51020 -0.50346 -0.49603 Alpha occ. eigenvalues -- -0.49096 -0.48088 -0.47323 -0.46293 -0.45405 Alpha occ. eigenvalues -- -0.44867 -0.43526 -0.43166 -0.42392 -0.41980 Alpha occ. eigenvalues -- -0.40894 -0.40403 -0.40066 -0.33231 -0.30504 Alpha occ. eigenvalues -- -0.30174 -0.29786 Alpha virt. eigenvalues -- 0.00264 0.01799 0.05732 0.07397 0.07459 Alpha virt. eigenvalues -- 0.08119 0.09267 0.10373 0.10950 0.12294 Alpha virt. eigenvalues -- 0.12589 0.13138 0.13786 0.13993 0.14896 Alpha virt. eigenvalues -- 0.15549 0.15815 0.16698 0.17265 0.17757 Alpha virt. eigenvalues -- 0.18390 0.19191 0.20234 0.21018 0.22388 Alpha virt. eigenvalues -- 0.24593 0.25212 0.25916 0.26538 0.27675 Alpha virt. eigenvalues -- 0.28642 0.28797 0.29795 0.30946 0.31210 Alpha virt. eigenvalues -- 0.32044 0.32592 0.33078 0.33619 0.34136 Alpha virt. eigenvalues -- 0.34499 0.35502 0.36423 0.38011 0.38271 Alpha virt. eigenvalues -- 0.39193 0.40012 0.40517 0.40700 0.42134 Alpha virt. eigenvalues -- 0.42425 0.43190 0.44053 0.44590 0.45546 Alpha virt. eigenvalues -- 0.46289 0.46732 0.47208 0.47449 0.47899 Alpha virt. eigenvalues -- 0.48435 0.48686 0.48984 0.49038 0.50054 Alpha virt. eigenvalues -- 0.50192 0.50739 0.51142 0.51403 0.52230 Alpha virt. eigenvalues -- 0.52588 0.52850 0.53361 0.53992 0.54497 Alpha virt. eigenvalues -- 0.55028 0.55226 0.55573 0.57058 0.58832 Alpha virt. eigenvalues -- 0.59495 0.60739 0.60788 0.61403 0.62754 Alpha virt. eigenvalues -- 0.64121 0.64601 0.65612 0.66609 0.67898 Alpha virt. eigenvalues -- 0.68402 0.70234 0.70858 0.71287 0.72258 Alpha virt. eigenvalues -- 0.73457 0.73810 0.74344 0.75154 0.76979 Alpha virt. eigenvalues -- 0.77614 0.78449 0.79531 0.79880 0.80975 Alpha virt. eigenvalues -- 0.82644 0.83735 0.84133 0.85069 0.85222 Alpha virt. eigenvalues -- 0.87889 0.88706 0.89225 0.89730 0.90531 Alpha virt. eigenvalues -- 0.91359 0.91834 0.92367 0.93136 0.93781 Alpha virt. eigenvalues -- 0.95117 0.97370 0.98264 0.98723 0.99444 Alpha virt. eigenvalues -- 0.99655 1.01309 1.02013 1.02852 1.03135 Alpha virt. eigenvalues -- 1.03417 1.04528 1.04940 1.05927 1.06058 Alpha virt. eigenvalues -- 1.07302 1.08054 1.08764 1.09467 1.10772 Alpha virt. eigenvalues -- 1.11198 1.11665 1.12122 1.13033 1.13712 Alpha virt. eigenvalues -- 1.14019 1.15313 1.16181 1.17090 1.18624 Alpha virt. eigenvalues -- 1.19138 1.19617 1.20309 1.21735 1.22301 Alpha virt. eigenvalues -- 1.22397 1.23325 1.23972 1.24565 1.25156 Alpha virt. eigenvalues -- 1.26775 1.27272 1.27692 1.29035 1.29533 Alpha virt. eigenvalues -- 1.31354 1.31670 1.32281 1.32680 1.33318 Alpha virt. eigenvalues -- 1.33799 1.34353 1.34592 1.35812 1.35960 Alpha virt. eigenvalues -- 1.36306 1.37612 1.38818 1.39907 1.41085 Alpha virt. eigenvalues -- 1.41451 1.42085 1.43413 1.43888 1.44818 Alpha virt. eigenvalues -- 1.45404 1.46551 1.46940 1.47696 1.49614 Alpha virt. eigenvalues -- 1.50445 1.50981 1.52090 1.52553 1.53221 Alpha virt. eigenvalues -- 1.53855 1.55513 1.56227 1.58302 1.58825 Alpha virt. eigenvalues -- 1.59815 1.60607 1.60685 1.61581 1.63060 Alpha virt. eigenvalues -- 1.63511 1.63965 1.65476 1.66363 1.68783 Alpha virt. eigenvalues -- 1.70304 1.76213 1.77929 1.79034 1.80832 Alpha virt. eigenvalues -- 1.85162 1.86877 1.88918 1.95232 1.97308 Alpha virt. eigenvalues -- 1.99724 2.02253 2.02597 2.05980 2.09334 Alpha virt. eigenvalues -- 2.12718 2.12887 2.15445 2.17739 2.19637 Alpha virt. eigenvalues -- 2.21694 2.23413 2.25426 2.25764 2.26781 Alpha virt. eigenvalues -- 2.28173 2.29231 2.29628 2.32001 2.33202 Alpha virt. eigenvalues -- 2.34907 2.35941 2.37664 2.38250 2.39695 Alpha virt. eigenvalues -- 2.41035 2.42724 2.43492 2.44489 2.45468 Alpha virt. eigenvalues -- 2.46350 2.47232 2.48386 2.48748 2.50372 Alpha virt. eigenvalues -- 2.51117 2.52979 2.53812 2.54428 2.54834 Alpha virt. eigenvalues -- 2.56256 2.57575 2.58845 2.59603 2.60429 Alpha virt. eigenvalues -- 2.61995 2.63212 2.63885 2.64402 2.65175 Alpha virt. eigenvalues -- 2.65472 2.66853 2.68583 2.69637 2.70191 Alpha virt. eigenvalues -- 2.72792 2.74285 2.74885 2.75523 2.76010 Alpha virt. eigenvalues -- 2.76792 2.77517 2.78893 2.79463 2.80719 Alpha virt. eigenvalues -- 2.80887 2.81884 2.82429 2.83180 2.83980 Alpha virt. eigenvalues -- 2.84702 2.84952 2.85519 2.86777 2.87086 Alpha virt. eigenvalues -- 2.88506 2.89917 2.90716 2.91768 2.92026 Alpha virt. eigenvalues -- 2.93401 2.94252 2.94852 2.95751 2.96273 Alpha virt. eigenvalues -- 2.97172 2.97630 2.98168 2.99004 2.99554 Alpha virt. eigenvalues -- 3.00278 3.00881 3.01914 3.02497 3.02957 Alpha virt. eigenvalues -- 3.03672 3.04589 3.04814 3.05679 3.06048 Alpha virt. eigenvalues -- 3.06369 3.07181 3.08398 3.08478 3.09423 Alpha virt. eigenvalues -- 3.10228 3.10774 3.11018 3.11317 3.11849 Alpha virt. eigenvalues -- 3.12308 3.13636 3.13765 3.14584 3.15252 Alpha virt. eigenvalues -- 3.17202 3.17670 3.18567 3.19154 3.20201 Alpha virt. eigenvalues -- 3.20807 3.21689 3.22952 3.23445 3.24386 Alpha virt. eigenvalues -- 3.25283 3.26515 3.26942 3.28073 3.28956 Alpha virt. eigenvalues -- 3.29866 3.30492 3.31044 3.32110 3.32606 Alpha virt. eigenvalues -- 3.33007 3.33469 3.34384 3.35279 3.36504 Alpha virt. eigenvalues -- 3.36712 3.37479 3.38467 3.38899 3.39303 Alpha virt. eigenvalues -- 3.39909 3.40631 3.41019 3.42605 3.43507 Alpha virt. eigenvalues -- 3.43627 3.44018 3.44856 3.46133 3.46186 Alpha virt. eigenvalues -- 3.47062 3.47800 3.48481 3.49273 3.49979 Alpha virt. eigenvalues -- 3.51833 3.53363 3.53993 3.54321 3.54615 Alpha virt. eigenvalues -- 3.56005 3.56139 3.57506 3.58725 3.60153 Alpha virt. eigenvalues -- 3.62068 3.63832 3.64232 3.66364 3.67459 Alpha virt. eigenvalues -- 3.67478 3.68265 3.69316 3.69731 3.70296 Alpha virt. eigenvalues -- 3.72075 3.73060 3.74659 3.75135 3.75787 Alpha virt. eigenvalues -- 3.76294 3.77367 3.77851 3.78574 3.79051 Alpha virt. eigenvalues -- 3.79446 3.81014 3.81550 3.82562 3.83406 Alpha virt. eigenvalues -- 3.83487 3.84314 3.85347 3.86170 3.87320 Alpha virt. eigenvalues -- 3.88231 3.88859 3.89836 3.90156 3.90851 Alpha virt. eigenvalues -- 3.91378 3.92491 3.92928 3.94011 3.94821 Alpha virt. eigenvalues -- 3.95057 3.96622 3.97159 3.99068 3.99546 Alpha virt. eigenvalues -- 4.00161 4.01187 4.01815 4.02307 4.03110 Alpha virt. eigenvalues -- 4.03329 4.04491 4.04862 4.05897 4.06911 Alpha virt. eigenvalues -- 4.07409 4.08391 4.09096 4.09226 4.09944 Alpha virt. eigenvalues -- 4.10296 4.11397 4.12091 4.13741 4.14262 Alpha virt. eigenvalues -- 4.14997 4.16274 4.17692 4.18192 4.19504 Alpha virt. eigenvalues -- 4.21242 4.21706 4.22578 4.24321 4.24793 Alpha virt. eigenvalues -- 4.25827 4.26986 4.27309 4.27986 4.29520 Alpha virt. eigenvalues -- 4.30369 4.30676 4.31734 4.32984 4.33157 Alpha virt. eigenvalues -- 4.35413 4.35576 4.36792 4.37914 4.39311 Alpha virt. eigenvalues -- 4.41635 4.42027 4.44095 4.44491 4.45583 Alpha virt. eigenvalues -- 4.48592 4.48613 4.50400 4.52541 4.55983 Alpha virt. eigenvalues -- 4.58562 4.62313 4.64115 4.66177 4.67204 Alpha virt. eigenvalues -- 4.68051 4.68844 4.69609 4.70528 4.73116 Alpha virt. eigenvalues -- 4.74233 4.76916 4.77278 4.77738 4.79211 Alpha virt. eigenvalues -- 4.80210 4.81475 4.81714 4.82741 4.83135 Alpha virt. eigenvalues -- 4.84906 4.86508 4.87401 4.88293 4.88910 Alpha virt. eigenvalues -- 4.90362 4.92090 4.93204 4.94425 4.95896 Alpha virt. eigenvalues -- 4.96670 4.99638 5.00787 5.01790 5.02220 Alpha virt. eigenvalues -- 5.04453 5.05493 5.06438 5.09539 5.11311 Alpha virt. eigenvalues -- 5.11631 5.12990 5.16140 5.18790 5.19596 Alpha virt. eigenvalues -- 5.20304 5.21649 5.22562 5.23758 5.25342 Alpha virt. eigenvalues -- 5.26508 5.26962 5.27418 5.27963 5.29079 Alpha virt. eigenvalues -- 5.29763 5.31252 5.32178 5.32351 5.33300 Alpha virt. eigenvalues -- 5.35770 5.37700 5.39745 5.40358 5.41900 Alpha virt. eigenvalues -- 5.42913 5.44383 5.47507 5.47937 5.49569 Alpha virt. eigenvalues -- 5.54510 5.56742 5.60004 5.60704 5.67250 Alpha virt. eigenvalues -- 5.69500 5.73658 5.74984 5.76782 5.78715 Alpha virt. eigenvalues -- 5.79647 5.81046 5.81780 5.85143 5.87555 Alpha virt. eigenvalues -- 5.88214 5.92068 5.94514 5.96798 5.97730 Alpha virt. eigenvalues -- 6.01801 6.06056 6.15894 6.24056 6.33113 Alpha virt. eigenvalues -- 6.47536 6.55538 6.57906 6.78109 6.88104 Alpha virt. eigenvalues -- 7.06282 7.12953 8.72135 10.12146 11.56857 Alpha virt. eigenvalues -- 12.02990 12.53922 12.81068 12.85299 12.96456 Alpha virt. eigenvalues -- 13.20810 13.36174 13.37042 13.46899 13.64107 Alpha virt. eigenvalues -- 15.31349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935297 0.323379 -0.058830 0.005496 -0.001064 0.008265 2 C 0.323379 5.057881 0.457947 -0.061863 -0.048162 -0.057137 3 C -0.058830 0.457947 4.954141 0.505460 -0.040468 -0.038228 4 C 0.005496 -0.061863 0.505460 4.897348 0.489317 -0.074403 5 C -0.001064 -0.048162 -0.040468 0.489317 5.031314 0.368341 6 C 0.008265 -0.057137 -0.038228 -0.074403 0.368341 5.345631 7 C -0.060673 0.468975 -0.036068 -0.030792 -0.004926 0.376058 8 H -0.005856 -0.049335 0.007143 -0.001257 0.009314 -0.058598 9 C -0.000260 0.004013 0.000018 0.002986 -0.034966 0.324323 10 N 0.000000 -0.000580 0.000162 0.000570 0.013687 -0.087428 11 C 0.000000 0.000031 -0.000004 -0.000018 -0.001549 0.012951 12 C 0.000000 -0.000001 0.000000 -0.000006 0.000064 -0.001215 13 H 0.000000 -0.000001 0.000000 0.000003 -0.000020 -0.000101 14 H 0.000000 0.000005 -0.000001 0.000000 0.000015 0.001047 15 H 0.000000 0.000000 0.000000 0.000000 0.000008 0.000015 16 H 0.000000 0.000000 -0.000001 0.000013 -0.000010 0.002016 17 H 0.000000 0.000001 0.000000 0.000004 0.000074 0.000149 18 C 0.000008 0.000338 -0.000329 -0.000543 -0.013310 0.007904 19 C -0.000004 -0.000088 0.000035 0.000176 0.002113 -0.005656 20 H 0.000000 0.000000 0.000004 -0.000022 -0.000081 0.000008 21 H 0.000000 0.000005 -0.000001 0.000002 -0.000105 0.000189 22 H -0.000006 -0.000047 0.000009 -0.000208 0.000482 0.002536 23 H 0.000011 0.000278 -0.000267 0.001396 -0.009681 0.016882 24 H 0.000000 -0.000023 0.000016 -0.000202 0.000771 -0.000759 25 O -0.000012 -0.000673 0.000287 -0.000486 0.004961 -0.113485 26 H 0.000050 -0.001350 0.006200 -0.034680 0.423842 -0.067625 27 H -0.000246 0.007132 -0.051376 0.434323 -0.052688 0.008562 28 H -0.005150 -0.059934 0.426259 -0.042593 0.007513 -0.001222 29 H 0.414534 -0.046137 -0.008423 0.000489 0.000040 -0.000438 30 H 0.394256 -0.037585 -0.002166 -0.000425 0.000176 -0.000393 31 H 0.418282 -0.045837 0.005323 -0.000204 -0.000013 0.001063 7 8 9 10 11 12 1 C -0.060673 -0.005856 -0.000260 0.000000 0.000000 0.000000 2 C 0.468975 -0.049335 0.004013 -0.000580 0.000031 -0.000001 3 C -0.036068 0.007143 0.000018 0.000162 -0.000004 0.000000 4 C -0.030792 -0.001257 0.002986 0.000570 -0.000018 -0.000006 5 C -0.004926 0.009314 -0.034966 0.013687 -0.001549 0.000064 6 C 0.376058 -0.058598 0.324323 -0.087428 0.012951 -0.001215 7 C 5.016135 0.415129 -0.046917 0.007427 -0.001016 0.000088 8 H 0.415129 0.533770 0.000477 0.000611 -0.000211 0.000011 9 C -0.046917 0.000477 4.612092 0.355901 -0.049950 -0.003225 10 N 0.007427 0.000611 0.355901 6.636121 0.255162 -0.027764 11 C -0.001016 -0.000211 -0.049950 0.255162 5.012361 0.321189 12 C 0.000088 0.000011 -0.003225 -0.027764 0.321189 4.938468 13 H 0.000010 0.000001 -0.000445 -0.001112 -0.038541 0.397852 14 H -0.000117 -0.000020 0.003640 -0.011579 -0.026765 0.400760 15 H 0.000004 0.000001 0.000284 0.006738 -0.041753 0.402493 16 H 0.000124 0.000140 -0.008700 -0.041285 0.389707 -0.044228 17 H 0.000007 0.000004 0.006576 -0.047043 0.415572 -0.049579 18 C 0.003095 -0.000118 -0.034876 0.287690 -0.033996 -0.002188 19 C -0.000304 0.000301 -0.001707 -0.044374 -0.010982 0.000154 20 H -0.000112 -0.000030 0.000223 0.006581 0.000133 0.000061 21 H 0.000087 0.000000 -0.000980 -0.004596 0.001983 0.000060 22 H 0.000492 0.000164 0.001688 -0.002144 0.000111 -0.000037 23 H -0.003240 -0.000269 -0.012672 -0.035138 0.007900 -0.000311 24 H -0.000085 -0.000004 0.002882 -0.047379 -0.003592 0.001878 25 O 0.016723 0.012428 0.722702 -0.147474 0.006653 -0.011192 26 H 0.009599 -0.000066 -0.003432 0.007780 -0.000712 0.000216 27 H -0.000846 0.000055 -0.000210 0.000002 0.000000 0.000000 28 H 0.007793 -0.000222 0.000067 0.000000 0.000000 0.000000 29 H 0.007157 0.000048 0.000015 0.000000 0.000000 0.000000 30 H -0.002344 0.000306 -0.000005 0.000000 0.000000 0.000000 31 H -0.007484 0.001719 -0.000044 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 2 C -0.000001 0.000005 0.000000 0.000000 0.000001 0.000338 3 C 0.000000 -0.000001 0.000000 -0.000001 0.000000 -0.000329 4 C 0.000003 0.000000 0.000000 0.000013 0.000004 -0.000543 5 C -0.000020 0.000015 0.000008 -0.000010 0.000074 -0.013310 6 C -0.000101 0.001047 0.000015 0.002016 0.000149 0.007904 7 C 0.000010 -0.000117 0.000004 0.000124 0.000007 0.003095 8 H 0.000001 -0.000020 0.000001 0.000140 0.000004 -0.000118 9 C -0.000445 0.003640 0.000284 -0.008700 0.006576 -0.034876 10 N -0.001112 -0.011579 0.006738 -0.041285 -0.047043 0.287690 11 C -0.038541 -0.026765 -0.041753 0.389707 0.415572 -0.033996 12 C 0.397852 0.400760 0.402493 -0.044228 -0.049579 -0.002188 13 H 0.601761 -0.034324 -0.033098 0.007002 -0.006293 0.001100 14 H -0.034324 0.550964 -0.033098 -0.008721 0.006040 0.000099 15 H -0.033098 -0.033098 0.589883 0.000739 -0.002533 -0.000099 16 H 0.007002 -0.008721 0.000739 0.547777 -0.027645 0.004924 17 H -0.006293 0.006040 -0.002533 -0.027645 0.578148 -0.000413 18 C 0.001100 0.000099 -0.000099 0.004924 -0.000413 5.000543 19 C 0.000153 -0.000161 0.000082 0.001103 -0.003345 0.324022 20 H -0.000009 0.000006 -0.000008 -0.000140 -0.000385 -0.035687 21 H 0.000004 -0.000017 0.000014 -0.000154 0.000973 -0.035808 22 H -0.000006 0.000011 -0.000003 -0.000143 0.000020 -0.031460 23 H -0.000236 0.000113 -0.000001 -0.000638 0.000601 0.412728 24 H 0.000450 0.000240 -0.000485 -0.000981 -0.006586 0.412615 25 O 0.000098 0.008118 -0.000352 0.018682 0.001450 0.002362 26 H 0.000103 -0.000068 0.000011 0.000060 0.000043 -0.001810 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000038 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 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000004 0.000000 0.000000 -0.000006 0.000011 0.000000 2 C -0.000088 0.000000 0.000005 -0.000047 0.000278 -0.000023 3 C 0.000035 0.000004 -0.000001 0.000009 -0.000267 0.000016 4 C 0.000176 -0.000022 0.000002 -0.000208 0.001396 -0.000202 5 C 0.002113 -0.000081 -0.000105 0.000482 -0.009681 0.000771 6 C -0.005656 0.000008 0.000189 0.002536 0.016882 -0.000759 7 C -0.000304 -0.000112 0.000087 0.000492 -0.003240 -0.000085 8 H 0.000301 -0.000030 0.000000 0.000164 -0.000269 -0.000004 9 C -0.001707 0.000223 -0.000980 0.001688 -0.012672 0.002882 10 N -0.044374 0.006581 -0.004596 -0.002144 -0.035138 -0.047379 11 C -0.010982 0.000133 0.001983 0.000111 0.007900 -0.003592 12 C 0.000154 0.000061 0.000060 -0.000037 -0.000311 0.001878 13 H 0.000153 -0.000009 0.000004 -0.000006 -0.000236 0.000450 14 H -0.000161 0.000006 -0.000017 0.000011 0.000113 0.000240 15 H 0.000082 -0.000008 0.000014 -0.000003 -0.000001 -0.000485 16 H 0.001103 -0.000140 -0.000154 -0.000143 -0.000638 -0.000981 17 H -0.003345 -0.000385 0.000973 0.000020 0.000601 -0.006586 18 C 0.324022 -0.035687 -0.035808 -0.031460 0.412728 0.412615 19 C 4.970537 0.393332 0.407153 0.390815 -0.051584 -0.057962 20 H 0.393332 0.586092 -0.034507 -0.028350 -0.002196 0.000012 21 H 0.407153 -0.034507 0.578040 -0.034470 0.006392 -0.006487 22 H 0.390815 -0.028350 -0.034470 0.574333 -0.006408 0.007686 23 H -0.051584 -0.002196 0.006392 -0.006408 0.533231 -0.023012 24 H -0.057962 0.000012 -0.006487 0.007686 -0.023012 0.574057 25 O -0.000078 -0.000016 0.000027 -0.000309 -0.000001 -0.000366 26 H 0.000792 -0.000064 -0.000013 0.000011 -0.006653 -0.000189 27 H -0.000004 0.000000 0.000000 0.000000 0.000080 0.000001 28 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 30 H 0.000003 0.000000 0.000000 -0.000005 0.000005 0.000000 31 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000012 0.000050 -0.000246 -0.005150 0.414534 0.394256 2 C -0.000673 -0.001350 0.007132 -0.059934 -0.046137 -0.037585 3 C 0.000287 0.006200 -0.051376 0.426259 -0.008423 -0.002166 4 C -0.000486 -0.034680 0.434323 -0.042593 0.000489 -0.000425 5 C 0.004961 0.423842 -0.052688 0.007513 0.000040 0.000176 6 C -0.113485 -0.067625 0.008562 -0.001222 -0.000438 -0.000393 7 C 0.016723 0.009599 -0.000846 0.007793 0.007157 -0.002344 8 H 0.012428 -0.000066 0.000055 -0.000222 0.000048 0.000306 9 C 0.722702 -0.003432 -0.000210 0.000067 0.000015 -0.000005 10 N -0.147474 0.007780 0.000002 0.000000 0.000000 0.000000 11 C 0.006653 -0.000712 0.000000 0.000000 0.000000 0.000000 12 C -0.011192 0.000216 0.000000 0.000000 0.000000 0.000000 13 H 0.000098 0.000103 0.000000 0.000000 0.000000 0.000000 14 H 0.008118 -0.000068 0.000000 0.000000 0.000000 0.000000 15 H -0.000352 0.000011 0.000000 0.000000 0.000000 0.000000 16 H 0.018682 0.000060 0.000000 0.000000 0.000000 0.000000 17 H 0.001450 0.000043 0.000000 0.000000 0.000000 0.000000 18 C 0.002362 -0.001810 0.000038 0.000000 0.000000 -0.000004 19 C -0.000078 0.000792 -0.000004 0.000000 0.000000 0.000003 20 H -0.000016 -0.000064 0.000000 0.000000 0.000000 0.000000 21 H 0.000027 -0.000013 0.000000 0.000000 0.000000 0.000000 22 H -0.000309 0.000011 0.000000 0.000000 0.000000 -0.000005 23 H -0.000001 -0.006653 0.000080 0.000001 -0.000001 0.000005 24 H -0.000366 -0.000189 0.000001 0.000000 0.000000 0.000000 25 O 7.870898 -0.000171 0.000004 0.000000 0.000000 -0.000001 26 H -0.000171 0.538869 -0.007427 -0.000276 -0.000001 -0.000003 27 H 0.000004 -0.007427 0.568576 -0.008349 -0.000026 0.000008 28 H 0.000000 -0.000276 -0.008349 0.566960 0.002081 0.000531 29 H 0.000000 -0.000001 -0.000026 0.002081 0.584379 -0.036243 30 H -0.000001 -0.000003 0.000008 0.000531 -0.036243 0.592054 31 H -0.000029 -0.000003 0.000018 -0.000146 -0.030658 -0.034204 31 1 C 0.418282 2 C -0.045837 3 C 0.005323 4 C -0.000204 5 C -0.000013 6 C 0.001063 7 C -0.007484 8 H 0.001719 9 C -0.000044 10 N 0.000000 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 0.000000 19 C -0.000001 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 O -0.000029 26 H -0.000003 27 H 0.000018 28 H -0.000146 29 H -0.030658 30 H -0.034204 31 H 0.575775 Mulliken charges: 1 1 C -0.367477 2 C 0.088767 3 C -0.126844 4 C -0.089881 5 C -0.144987 6 C 0.030747 7 C -0.133980 8 H 0.134365 9 C 0.160503 10 N -0.080536 11 C -0.214663 12 C -0.323548 13 H 0.105649 14 H 0.143816 15 H 0.111160 16 H 0.160359 17 H 0.134159 18 C -0.266825 19 C -0.314522 20 H 0.115154 21 H 0.122207 22 H 0.125237 23 H 0.172691 24 H 0.147504 25 O -0.390748 26 H 0.136967 27 H 0.102373 28 H 0.106688 29 H 0.113183 30 H 0.126039 31 H 0.116442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011813 2 C 0.088767 3 C -0.020156 4 C 0.012492 5 C -0.008020 6 C 0.030747 7 C 0.000385 9 C 0.160503 10 N -0.080536 11 C 0.079856 12 C 0.037077 18 C 0.053369 19 C 0.048075 25 O -0.390748 Electronic spatial extent (au): = 3412.3198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1375 Y= 3.4820 Z= 0.6710 Tot= 3.5488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2945 YY= -92.3339 ZZ= -82.3752 XY= 3.1811 XZ= 1.2531 YZ= -0.2642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3734 YY= -9.6660 ZZ= 0.2927 XY= 3.1811 XZ= 1.2531 YZ= -0.2642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2934 YYY= 13.2375 ZZZ= 2.2233 XYY= 7.2610 XXY= 1.7676 XXZ= -5.4682 XZZ= -4.8615 YZZ= 2.1946 YYZ= 1.6995 XYZ= -6.2245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3123.5278 YYYY= -745.2645 ZZZZ= -614.4845 XXXY= -17.2624 XXXZ= -20.3871 YYYX= 15.0524 YYYZ= -6.6627 ZZZX= -8.7804 ZZZY= 21.8300 XXYY= -685.9160 XXZZ= -644.7832 YYZZ= -233.0393 XXYZ= 16.2456 YYXZ= 12.0576 ZZXY= -4.9463 N-N= 8.853134981404D+02 E-N=-3.158190512242D+03 KE= 5.934756660405D+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 -0.000036456 -0.000097592 -0.001377761 2 6 0.000795575 -0.000426889 0.004391315 3 6 -0.004956412 -0.000135324 0.001449961 4 6 -0.004308685 0.000078234 -0.002220409 5 6 -0.002040185 -0.000083575 -0.004892739 6 6 0.006257501 0.000675328 -0.003377612 7 6 0.003279907 -0.000781991 0.003397200 8 1 0.002096849 0.000069751 0.001343807 9 6 -0.011082106 0.006139184 0.001588551 10 7 0.000283392 0.002857869 -0.004177489 11 6 0.001020094 -0.000382150 -0.000503035 12 6 0.000166633 -0.000123979 -0.000459787 13 1 -0.002180465 0.000464525 -0.003063852 14 1 -0.000715621 -0.003166255 0.000342223 15 1 0.003513383 -0.000662678 -0.002209530 16 1 0.002049141 -0.000829792 0.002016374 17 1 0.001728729 0.002516442 -0.001089917 18 6 0.000044210 0.001199797 -0.000451129 19 6 -0.000183074 0.000659180 0.000187954 20 1 -0.001695601 0.003777613 -0.000505366 21 1 0.003441463 0.001278461 -0.000327966 22 1 0.000060074 0.000147378 0.003504824 23 1 -0.002785149 -0.000354576 0.000298666 24 1 -0.000605783 0.001233295 -0.003170457 25 8 0.012427278 -0.013965679 0.005137959 26 1 -0.000368979 -0.000366390 -0.002819356 27 1 -0.003235596 -0.000030298 -0.001781166 28 1 -0.002977040 -0.000050108 0.001400872 29 1 -0.002811913 -0.001726671 0.002388617 30 1 -0.000085640 0.003566491 0.002727616 31 1 0.002904477 -0.001479604 0.002251633 ------------------------------------------------------------------- Cartesian Forces: Max 0.013965679 RMS 0.003211836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019383132 RMS 0.003268955 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 0.00365 0.00616 0.00649 0.00743 Eigenvalues --- 0.00804 0.01207 0.01346 0.01482 0.01669 Eigenvalues --- 0.02008 0.02087 0.02090 0.02100 0.02112 Eigenvalues --- 0.02121 0.02142 0.02157 0.04046 0.04201 Eigenvalues --- 0.05365 0.05385 0.05454 0.05531 0.05598 Eigenvalues --- 0.05662 0.07044 0.07111 0.09415 0.09594 Eigenvalues --- 0.12804 0.12946 0.15992 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21961 0.21986 0.22000 0.23429 0.23470 Eigenvalues --- 0.24090 0.24468 0.24837 0.24995 0.24999 Eigenvalues --- 0.25000 0.29108 0.29398 0.31217 0.31464 Eigenvalues --- 0.33864 0.34037 0.34083 0.34090 0.34105 Eigenvalues --- 0.34193 0.34203 0.34209 0.34257 0.34271 Eigenvalues --- 0.34383 0.34466 0.34861 0.35066 0.35171 Eigenvalues --- 0.35185 0.35195 0.35532 0.36090 0.41724 Eigenvalues --- 0.41897 0.45393 0.45679 0.46157 0.46350 Eigenvalues --- 0.49820 0.90707 RFO step: Lambda=-3.85907593D-03 EMin= 3.23654580D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04686534 RMS(Int)= 0.00026011 Iteration 2 RMS(Cart)= 0.00042966 RMS(Int)= 0.00001942 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85600 -0.00600 0.00000 -0.01899 -0.01899 2.83701 R2 2.06980 -0.00394 0.00000 -0.01139 -0.01139 2.05840 R3 2.07560 -0.00432 0.00000 -0.01260 -0.01260 2.06300 R4 2.06899 -0.00386 0.00000 -0.01115 -0.01115 2.05784 R5 2.64918 -0.00934 0.00000 -0.02030 -0.02031 2.62887 R6 2.64298 -0.00881 0.00000 -0.01907 -0.01907 2.62391 R7 2.63550 -0.00791 0.00000 -0.01671 -0.01672 2.61878 R8 2.05568 -0.00328 0.00000 -0.00925 -0.00925 2.04642 R9 2.63615 -0.00855 0.00000 -0.01823 -0.01823 2.61792 R10 2.05398 -0.00369 0.00000 -0.01038 -0.01038 2.04360 R11 2.64717 -0.01057 0.00000 -0.02319 -0.02318 2.62399 R12 2.05360 -0.00282 0.00000 -0.00793 -0.00793 2.04567 R13 2.64529 -0.01013 0.00000 -0.02216 -0.02215 2.62314 R14 2.85135 -0.00612 0.00000 -0.01922 -0.01922 2.83213 R15 2.05375 -0.00248 0.00000 -0.00698 -0.00698 2.04676 R16 2.60047 -0.01352 0.00000 -0.02692 -0.02692 2.57355 R17 2.32609 -0.01938 0.00000 -0.02128 -0.02128 2.30481 R18 2.78119 -0.00748 0.00000 -0.02081 -0.02081 2.76038 R19 2.77241 -0.00784 0.00000 -0.02150 -0.02150 2.75091 R20 2.89180 -0.00631 0.00000 -0.02120 -0.02120 2.87060 R21 2.06551 -0.00298 0.00000 -0.00856 -0.00856 2.05695 R22 2.06875 -0.00313 0.00000 -0.00904 -0.00904 2.05971 R23 2.07152 -0.00368 0.00000 -0.01066 -0.01066 2.06086 R24 2.06689 -0.00317 0.00000 -0.00911 -0.00911 2.05778 R25 2.07190 -0.00418 0.00000 -0.01212 -0.01212 2.05979 R26 2.89777 -0.00652 0.00000 -0.02211 -0.02211 2.87567 R27 2.05901 -0.00280 0.00000 -0.00793 -0.00793 2.05108 R28 2.07267 -0.00335 0.00000 -0.00973 -0.00973 2.06294 R29 2.07178 -0.00415 0.00000 -0.01204 -0.01204 2.05974 R30 2.07005 -0.00356 0.00000 -0.01030 -0.01030 2.05976 R31 2.06989 -0.00339 0.00000 -0.00981 -0.00981 2.06008 A1 1.94545 -0.00097 0.00000 -0.00596 -0.00598 1.93946 A2 1.94180 -0.00138 0.00000 -0.00862 -0.00864 1.93316 A3 1.94387 -0.00074 0.00000 -0.00423 -0.00425 1.93963 A4 1.87103 0.00115 0.00000 0.00652 0.00649 1.87753 A5 1.88588 0.00099 0.00000 0.00645 0.00644 1.89232 A6 1.87234 0.00114 0.00000 0.00708 0.00706 1.87940 A7 2.11094 -0.00036 0.00000 -0.00159 -0.00159 2.10935 A8 2.10796 -0.00009 0.00000 -0.00055 -0.00055 2.10742 A9 2.06426 0.00045 0.00000 0.00215 0.00215 2.06640 A10 2.10904 -0.00013 0.00000 0.00019 0.00017 2.10921 A11 2.08487 -0.00019 0.00000 -0.00163 -0.00162 2.08325 A12 2.08919 0.00032 0.00000 0.00145 0.00146 2.09065 A13 2.09899 -0.00033 0.00000 -0.00098 -0.00099 2.09800 A14 2.09243 0.00025 0.00000 0.00101 0.00102 2.09344 A15 2.09173 0.00008 0.00000 -0.00001 0.00000 2.09173 A16 2.09094 -0.00078 0.00000 -0.00360 -0.00360 2.08735 A17 2.09700 0.00078 0.00000 0.00423 0.00422 2.10122 A18 2.09482 0.00000 0.00000 -0.00053 -0.00053 2.09428 A19 2.08237 0.00206 0.00000 0.00826 0.00824 2.09060 A20 2.13832 -0.00170 0.00000 -0.00601 -0.00607 2.13225 A21 2.05705 -0.00032 0.00000 -0.00054 -0.00060 2.05646 A22 2.12018 -0.00126 0.00000 -0.00584 -0.00583 2.11435 A23 2.09343 0.00077 0.00000 0.00379 0.00378 2.09720 A24 2.06946 0.00048 0.00000 0.00199 0.00198 2.07144 A25 2.07854 -0.00303 0.00000 -0.01191 -0.01191 2.06664 A26 2.08239 0.00153 0.00000 0.00603 0.00603 2.08842 A27 2.12200 0.00150 0.00000 0.00591 0.00591 2.12790 A28 2.03355 0.00069 0.00000 0.00214 0.00213 2.03568 A29 2.17520 -0.00086 0.00000 -0.00419 -0.00420 2.17100 A30 2.04411 0.00014 0.00000 -0.00003 -0.00004 2.04407 A31 1.96070 -0.00312 0.00000 -0.01606 -0.01607 1.94463 A32 1.89160 0.00116 0.00000 0.00404 0.00403 1.89563 A33 1.88015 0.00042 0.00000 -0.00222 -0.00220 1.87795 A34 1.91740 0.00053 0.00000 0.00169 0.00167 1.91907 A35 1.92681 0.00131 0.00000 0.00720 0.00715 1.93396 A36 1.88510 -0.00020 0.00000 0.00603 0.00600 1.89110 A37 1.94300 -0.00109 0.00000 -0.00716 -0.00718 1.93582 A38 1.92183 -0.00084 0.00000 -0.00547 -0.00549 1.91634 A39 1.92588 -0.00020 0.00000 -0.00040 -0.00040 1.92547 A40 1.89535 0.00082 0.00000 0.00341 0.00338 1.89873 A41 1.88755 0.00075 0.00000 0.00527 0.00527 1.89281 A42 1.88892 0.00065 0.00000 0.00493 0.00493 1.89386 A43 1.97950 -0.00381 0.00000 -0.01962 -0.01964 1.95985 A44 1.90500 0.00146 0.00000 0.00662 0.00662 1.91162 A45 1.87812 0.00062 0.00000 -0.00258 -0.00261 1.87551 A46 1.90926 0.00079 0.00000 0.00369 0.00369 1.91294 A47 1.92425 0.00132 0.00000 0.00540 0.00531 1.92956 A48 1.86398 -0.00018 0.00000 0.00805 0.00801 1.87199 A49 1.92426 -0.00012 0.00000 0.00031 0.00031 1.92457 A50 1.94977 -0.00105 0.00000 -0.00688 -0.00690 1.94287 A51 1.92888 -0.00100 0.00000 -0.00673 -0.00675 1.92212 A52 1.88364 0.00074 0.00000 0.00567 0.00567 1.88931 A53 1.88899 0.00068 0.00000 0.00499 0.00500 1.89398 A54 1.88648 0.00087 0.00000 0.00333 0.00329 1.88977 D1 -0.55330 0.00008 0.00000 0.00109 0.00108 -0.55221 D2 2.59563 0.00004 0.00000 -0.00069 -0.00070 2.59493 D3 1.53414 -0.00003 0.00000 -0.00045 -0.00045 1.53369 D4 -1.60013 -0.00008 0.00000 -0.00223 -0.00222 -1.60235 D5 -2.66102 -0.00001 0.00000 -0.00011 -0.00011 -2.66113 D6 0.48790 -0.00005 0.00000 -0.00189 -0.00189 0.48601 D7 -3.13177 -0.00001 0.00000 -0.00024 -0.00025 -3.13202 D8 0.02371 -0.00002 0.00000 -0.00099 -0.00099 0.02272 D9 0.00267 0.00003 0.00000 0.00149 0.00148 0.00414 D10 -3.12504 0.00002 0.00000 0.00074 0.00074 -3.12430 D11 3.10460 0.00009 0.00000 0.00437 0.00437 3.10896 D12 -0.05336 -0.00003 0.00000 -0.00043 -0.00043 -0.05380 D13 -0.02986 0.00006 0.00000 0.00265 0.00265 -0.02721 D14 3.09537 -0.00007 0.00000 -0.00215 -0.00215 3.09322 D15 0.01656 0.00002 0.00000 0.00001 0.00001 0.01657 D16 -3.11535 -0.00006 0.00000 -0.00283 -0.00282 -3.11817 D17 -3.13896 0.00003 0.00000 0.00073 0.00073 -3.13823 D18 0.01232 -0.00005 0.00000 -0.00211 -0.00210 0.01022 D19 -0.00899 -0.00013 0.00000 -0.00546 -0.00544 -0.01443 D20 -3.11932 -0.00023 0.00000 -0.00902 -0.00900 -3.12832 D21 3.12292 -0.00005 0.00000 -0.00262 -0.00261 3.12032 D22 0.01259 -0.00015 0.00000 -0.00618 -0.00617 0.00642 D23 -0.01751 0.00016 0.00000 0.00921 0.00923 -0.00827 D24 -3.04465 -0.00019 0.00000 -0.00866 -0.00865 -3.05330 D25 3.09286 0.00027 0.00000 0.01285 0.01287 3.10573 D26 0.06572 -0.00008 0.00000 -0.00502 -0.00502 0.06070 D27 0.03746 -0.00013 0.00000 -0.00792 -0.00795 0.02951 D28 -3.08799 -0.00001 0.00000 -0.00320 -0.00324 -3.09122 D29 3.06991 0.00010 0.00000 0.00872 0.00878 3.07868 D30 -0.05553 0.00023 0.00000 0.01345 0.01349 -0.04205 D31 -0.96272 0.00038 0.00000 0.02211 0.02208 -0.94064 D32 2.15488 0.00040 0.00000 0.02367 0.02363 2.17851 D33 2.29175 -0.00012 0.00000 0.00393 0.00397 2.29572 D34 -0.87384 -0.00009 0.00000 0.00549 0.00552 -0.86832 D35 3.08110 0.00064 0.00000 0.02914 0.02914 3.11024 D36 -0.33101 0.00053 0.00000 0.02012 0.02012 -0.31089 D37 -0.03593 0.00061 0.00000 0.02756 0.02756 -0.00837 D38 2.83514 0.00050 0.00000 0.01853 0.01854 2.85368 D39 -1.49248 0.00024 0.00000 0.01536 0.01538 -1.47711 D40 0.62934 -0.00030 0.00000 0.00996 0.00995 0.63929 D41 2.66490 0.00029 0.00000 0.01799 0.01796 2.68286 D42 1.89875 0.00052 0.00000 0.02439 0.02442 1.92317 D43 -2.26262 -0.00003 0.00000 0.01899 0.01900 -2.24362 D44 -0.22706 0.00056 0.00000 0.02702 0.02700 -0.20005 D45 -1.53556 0.00013 0.00000 0.00723 0.00726 -1.52830 D46 0.59786 -0.00040 0.00000 0.00340 0.00339 0.60125 D47 2.61444 0.00048 0.00000 0.01493 0.01489 2.62933 D48 1.33402 0.00009 0.00000 -0.00155 -0.00150 1.33253 D49 -2.81574 -0.00044 0.00000 -0.00537 -0.00537 -2.82110 D50 -0.79916 0.00044 0.00000 0.00616 0.00613 -0.79302 D51 -1.03135 0.00024 0.00000 0.00195 0.00195 -1.02940 D52 1.07176 0.00000 0.00000 -0.00212 -0.00209 1.06966 D53 -3.12733 0.00015 0.00000 0.00028 0.00029 -3.12704 D54 -3.13837 0.00048 0.00000 0.00631 0.00630 -3.13207 D55 -1.03527 0.00024 0.00000 0.00224 0.00226 -1.03301 D56 1.04882 0.00038 0.00000 0.00464 0.00464 1.05347 D57 1.06765 -0.00041 0.00000 -0.00665 -0.00668 1.06098 D58 -3.11242 -0.00066 0.00000 -0.01071 -0.01072 -3.12315 D59 -1.02833 -0.00051 0.00000 -0.00832 -0.00834 -1.03667 D60 -3.09758 0.00025 0.00000 0.00802 0.00803 -3.08955 D61 -1.00315 0.00042 0.00000 0.01086 0.01086 -0.99229 D62 1.09799 0.00013 0.00000 0.00590 0.00592 1.10391 D63 1.05455 0.00042 0.00000 0.01027 0.01028 1.06483 D64 -3.13421 0.00058 0.00000 0.01312 0.01311 -3.12110 D65 -1.03306 0.00029 0.00000 0.00815 0.00817 -1.02489 D66 -0.99024 -0.00061 0.00000 -0.00487 -0.00489 -0.99513 D67 1.10419 -0.00044 0.00000 -0.00203 -0.00205 1.10213 D68 -3.07785 -0.00073 0.00000 -0.00699 -0.00699 -3.08485 Item Value Threshold Converged? Maximum Force 0.019383 0.000450 NO RMS Force 0.003269 0.000300 NO Maximum Displacement 0.146433 0.001800 NO RMS Displacement 0.046858 0.001200 NO Predicted change in Energy=-1.963818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026790 -0.004673 0.036541 2 6 0 -0.027462 -0.014549 1.537790 3 6 0 1.166266 -0.039774 2.251683 4 6 0 1.165289 -0.060270 3.637329 5 6 0 -0.032431 -0.075702 4.333322 6 6 0 -1.232064 -0.053093 3.634426 7 6 0 -1.221044 -0.005328 2.247188 8 1 0 -2.165915 0.059487 1.721711 9 6 0 -2.557465 0.043845 4.327252 10 7 0 -2.848514 -0.864642 5.299163 11 6 0 -4.133291 -0.709841 5.976738 12 6 0 -4.041423 0.287254 7.119059 13 1 0 -3.298625 -0.028377 7.852512 14 1 0 -3.759359 1.265569 6.732910 15 1 0 -5.004810 0.377890 7.620807 16 1 0 -4.871236 -0.375133 5.249947 17 1 0 -4.433118 -1.691662 6.342971 18 6 0 -2.154627 -2.132338 5.474072 19 6 0 -2.767283 -3.245965 4.637310 20 1 0 -2.257341 -4.189275 4.832644 21 1 0 -3.825242 -3.376366 4.864834 22 1 0 -2.671822 -3.013998 3.576414 23 1 0 -1.108438 -2.012608 5.210994 24 1 0 -2.194885 -2.384011 6.535565 25 8 0 -3.331017 0.937988 4.027790 26 1 0 -0.036780 -0.079336 5.415828 27 1 0 2.101907 -0.057823 4.177906 28 1 0 2.106504 -0.030959 1.714475 29 1 0 0.847469 0.515953 -0.352187 30 1 0 -0.006287 -1.022703 -0.357142 31 1 0 -0.919141 0.482774 -0.353257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501282 0.000000 3 C 2.516241 1.391138 0.000000 4 C 3.793391 2.415121 1.385798 0.000000 5 C 4.297372 2.796205 2.402371 1.385343 0.000000 6 C 3.794708 2.418354 2.768418 2.397365 1.388555 7 C 2.512609 1.388513 2.387563 2.762263 2.402022 8 H 2.723925 2.147624 3.375522 3.844588 3.374988 9 C 4.981654 3.766354 4.263936 3.787575 2.527870 10 N 6.032981 4.777961 5.107445 4.418067 3.079870 11 C 7.255795 6.086504 6.512322 5.828355 4.463183 12 C 8.146445 6.881390 7.135707 6.273202 4.895312 13 H 8.473185 7.111710 7.162727 6.139650 4.801558 14 H 7.770904 6.523422 6.785801 5.965955 4.631093 15 H 9.080095 7.869631 8.190489 7.357323 5.978115 16 H 7.126395 6.113287 6.749332 6.256142 4.933953 17 H 7.876085 6.731439 7.128848 6.428382 5.100595 18 C 6.214611 4.950170 5.078479 4.323069 3.167772 19 C 6.259661 5.249351 5.607466 5.158850 4.197903 20 H 6.744543 5.766868 5.966641 5.494711 4.703300 21 H 7.007779 6.065820 6.548019 6.116262 5.055918 22 H 5.346301 4.488354 5.033074 4.842689 4.021552 23 H 5.654797 4.318932 4.221833 3.384948 2.383213 24 H 7.252531 5.940524 5.928274 5.009023 3.854137 25 O 5.266554 4.245103 4.933166 4.622309 3.464330 26 H 5.379815 3.878591 3.385366 2.146716 1.082521 27 H 4.656724 3.392093 2.141515 1.081426 2.140064 28 H 2.714239 2.141331 1.082921 2.141055 3.381628 29 H 1.089261 2.149175 2.681530 4.043425 4.803986 30 H 1.091692 2.146530 3.024400 4.272548 4.785180 31 H 1.088962 2.149065 3.377527 4.534812 4.802309 6 7 8 9 10 6 C 0.000000 7 C 1.388104 0.000000 8 H 2.131486 1.083101 0.000000 9 C 1.498697 2.472874 2.634844 0.000000 10 N 2.458225 3.563934 3.757408 1.361862 0.000000 11 C 3.786141 4.784043 4.750547 2.402514 1.460728 12 C 4.488986 5.636955 5.718459 3.171051 2.462097 13 H 4.697184 5.978004 6.235181 3.603053 2.724249 14 H 4.210308 5.308476 5.394981 2.953701 2.724531 15 H 5.505506 6.583275 6.554391 4.116866 3.403459 16 H 3.994646 4.741014 4.467226 2.525955 2.081693 17 H 4.501986 5.471433 5.437166 3.254717 2.069896 18 C 2.925522 3.975994 4.345623 2.492638 1.455721 19 C 3.681998 4.313382 4.448412 3.311043 2.472923 20 H 4.426616 5.026322 5.266711 4.273734 3.408858 21 H 4.391199 4.999782 4.943448 3.687017 2.729725 22 H 3.292906 3.594954 3.625213 3.150752 2.760220 23 H 2.518045 3.581340 4.193677 2.666398 2.086495 24 H 3.844062 4.999668 5.398585 3.301908 2.065043 25 O 2.354268 2.917597 2.728961 1.219652 2.258023 26 H 2.145410 3.383524 4.266028 2.748458 2.921671 27 H 3.377981 3.843492 4.925542 4.662873 5.139537 28 H 3.851329 3.370017 4.273382 5.346476 6.172294 29 H 4.532257 3.362623 3.686448 5.806343 6.892321 30 H 4.286641 3.048479 3.186966 5.439631 6.332220 31 H 4.035677 2.663025 2.457459 4.978346 6.122732 11 12 13 14 15 11 C 0.000000 12 C 1.519057 0.000000 13 H 2.163236 1.090562 0.000000 14 H 2.147991 1.088931 1.772028 0.000000 15 H 2.155380 1.089991 1.769127 1.768470 0.000000 16 H 1.088493 2.149634 3.060505 2.475349 2.491156 17 H 1.089952 2.161446 2.516408 3.057977 2.498548 18 C 2.488229 3.481437 3.375257 3.963030 4.362712 19 C 3.176787 4.501794 4.579598 5.072445 5.200010 20 H 4.115168 5.333850 5.245660 5.968450 6.015100 21 H 2.905441 4.307015 4.518028 5.004160 4.804290 22 H 3.634087 5.032336 5.252793 5.427790 5.771035 23 H 3.381317 4.187180 3.963800 4.482193 5.167533 24 H 2.621556 3.299367 2.915751 3.975671 4.086750 25 O 2.675328 3.237912 3.945049 2.758344 4.003131 26 H 4.182530 4.367213 4.071812 4.171459 5.454568 27 H 6.522164 6.819821 6.532178 6.529460 7.908783 28 H 7.587016 8.191935 8.178687 7.827773 9.253254 29 H 8.146523 8.931578 9.208881 8.484303 9.891252 30 H 7.566246 8.596039 8.900932 8.342097 9.518117 31 H 7.198745 8.100764 8.559081 7.674201 8.960434 16 17 18 19 20 16 H 0.000000 17 H 1.766323 0.000000 18 C 3.243141 2.478044 0.000000 19 C 3.611595 2.846075 1.521737 0.000000 20 H 4.642658 3.640490 2.157075 1.089968 0.000000 21 H 3.201534 2.322204 2.170192 1.089977 1.766400 22 H 3.821223 3.536181 2.155440 1.090148 1.769516 23 H 4.103839 3.526738 1.085383 2.145239 2.490182 24 H 3.584865 2.350772 1.091663 2.161938 2.482502 25 O 2.364367 3.672839 3.592008 4.265532 5.299943 26 H 4.846336 4.773571 2.950167 4.253149 4.707716 27 H 7.062201 7.075556 4.909353 5.838177 6.041574 28 H 7.829871 8.182150 6.058680 6.529397 6.786584 29 H 8.054908 8.808139 7.069040 7.218971 7.659079 30 H 7.451612 8.058278 6.312663 6.124585 6.482924 31 H 6.910206 7.868651 6.505613 6.498067 7.107207 21 22 23 24 25 21 H 0.000000 22 H 1.766838 0.000000 23 H 3.059524 2.473622 0.000000 24 H 2.536568 3.062830 1.752940 0.000000 25 O 4.422505 4.031931 3.878897 4.314557 0.000000 26 H 5.052370 4.351911 2.219898 3.350038 3.716664 27 H 6.827569 5.647057 3.898047 5.425139 5.525472 28 H 7.503474 5.932768 5.146691 6.876170 5.988065 29 H 8.012596 6.346642 6.416243 8.068881 6.068119 30 H 6.884271 5.152009 5.761839 7.358841 5.841726 31 H 7.111038 5.544512 6.101119 7.569798 5.021746 26 27 28 29 30 26 H 0.000000 27 H 2.471214 0.000000 28 H 4.277385 2.463582 0.000000 29 H 5.865686 4.735460 2.481002 0.000000 30 H 5.849620 5.093342 3.120743 1.759655 0.000000 31 H 5.863179 5.472697 3.700535 1.766922 1.760619 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 -4.039400 -0.503675 -1.305168 2 6 0 -2.930449 -0.227379 -0.331652 3 6 0 -3.190541 0.380020 0.892556 4 6 0 -2.165216 0.645218 1.786320 5 6 0 -0.857211 0.324456 1.461649 6 6 0 -0.581798 -0.280161 0.242357 7 6 0 -1.618615 -0.566511 -0.635051 8 1 0 -1.389586 -1.080876 -1.560298 9 6 0 0.793238 -0.752245 -0.121658 10 7 0 1.824970 0.132922 -0.039956 11 6 0 3.154083 -0.378765 -0.364552 12 6 0 3.801486 -1.043674 0.838070 13 1 0 3.893341 -0.342315 1.668120 14 1 0 3.198298 -1.891158 1.160104 15 1 0 4.796875 -1.405430 0.580359 16 1 0 3.061360 -1.094367 -1.179496 17 1 0 3.754810 0.461543 -0.712411 18 6 0 1.665469 1.578892 0.013459 19 6 0 1.603756 2.204390 -1.372409 20 1 0 1.537369 3.289528 -1.294320 21 1 0 2.489254 1.957864 -1.958213 22 1 0 0.726931 1.841605 -1.909053 23 1 0 0.762976 1.824244 0.564245 24 1 0 2.508856 1.980791 0.578175 25 8 0 0.963904 -1.912363 -0.457145 26 1 0 -0.055491 0.519044 2.162529 27 1 0 -2.386706 1.098150 2.743021 28 1 0 -4.210155 0.636449 1.152077 29 1 0 -4.974764 -0.709936 -0.786477 30 1 0 -4.206226 0.356703 -1.956099 31 1 0 -3.801973 -1.356792 -1.938933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2620576 0.3898811 0.3765470 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 894.0840654768 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= 2.61D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998360 0.057163 -0.001404 -0.002866 Ang= 6.56 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) = -597.458771231 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 0.000114406 0.000179694 -0.001389588 2 6 0.000461936 0.000058660 -0.000464061 3 6 0.000513658 -0.000104734 -0.000323752 4 6 0.001129139 -0.000106662 0.000626485 5 6 0.000780059 0.000906668 0.000396623 6 6 0.000346595 -0.000079037 -0.000724840 7 6 -0.001072332 0.000078874 0.000052110 8 1 -0.000077107 0.000146638 0.000048580 9 6 -0.001353239 0.000872364 0.001099350 10 7 0.000457540 0.000571720 -0.001039438 11 6 0.000280369 -0.000428940 -0.000011909 12 6 -0.000771301 0.000750240 0.000991838 13 1 -0.000072279 -0.000173437 -0.000099613 14 1 -0.000044138 -0.000207235 -0.000218335 15 1 0.000161377 0.000341064 0.000317778 16 1 -0.000389612 -0.000177660 -0.000096066 17 1 -0.000115974 0.000188454 0.000288076 18 6 0.000199536 -0.000554484 0.000090178 19 6 0.000200436 -0.001199247 0.000178174 20 1 -0.000292597 -0.000297204 -0.000374344 21 1 0.000002508 0.000032352 -0.000101262 22 1 0.000102741 0.000197096 -0.000068323 23 1 -0.001137085 -0.001014230 0.000813821 24 1 0.000219860 -0.000197536 0.000181995 25 8 -0.000055632 -0.000122428 -0.000131690 26 1 0.000097388 0.000447995 0.000008466 27 1 0.000220397 -0.000012384 0.000090160 28 1 0.000168277 0.000062937 -0.000117421 29 1 -0.000109331 -0.000092077 -0.000066631 30 1 -0.000025154 0.000023895 -0.000052754 31 1 0.000059558 -0.000091357 0.000096392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389588 RMS 0.000488256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004499369 RMS 0.000839779 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= -1.63D-03 DEPred=-1.96D-03 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 5.0454D-01 4.0007D-01 Trust test= 8.28D-01 RLast= 1.33D-01 DXMaxT set to 4.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00365 0.00616 0.00659 0.00737 Eigenvalues --- 0.00803 0.01212 0.01345 0.01483 0.01683 Eigenvalues --- 0.02065 0.02087 0.02094 0.02101 0.02113 Eigenvalues --- 0.02127 0.02143 0.02157 0.04165 0.04304 Eigenvalues --- 0.05385 0.05431 0.05510 0.05586 0.05630 Eigenvalues --- 0.05695 0.07104 0.07194 0.09288 0.09421 Eigenvalues --- 0.12698 0.12790 0.15795 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16075 Eigenvalues --- 0.21664 0.21980 0.22003 0.23397 0.23467 Eigenvalues --- 0.24006 0.24401 0.24889 0.24996 0.24999 Eigenvalues --- 0.25229 0.29210 0.29669 0.31240 0.32068 Eigenvalues --- 0.33819 0.33964 0.34050 0.34086 0.34101 Eigenvalues --- 0.34152 0.34198 0.34209 0.34241 0.34268 Eigenvalues --- 0.34367 0.34474 0.34771 0.35078 0.35180 Eigenvalues --- 0.35188 0.35192 0.35697 0.37508 0.41698 Eigenvalues --- 0.41879 0.45575 0.45679 0.46349 0.47917 Eigenvalues --- 0.52421 0.89359 RFO step: Lambda=-6.15802822D-04 EMin= 3.23650763D-03 Quartic linear search produced a step of -0.14371. Iteration 1 RMS(Cart)= 0.08466709 RMS(Int)= 0.00142315 Iteration 2 RMS(Cart)= 0.00275291 RMS(Int)= 0.00001893 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00001890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83701 0.00140 0.00273 -0.00210 0.00063 2.83764 R2 2.05840 -0.00010 0.00164 -0.00382 -0.00218 2.05622 R3 2.06300 0.00000 0.00181 -0.00393 -0.00212 2.06088 R4 2.05784 -0.00014 0.00160 -0.00382 -0.00222 2.05562 R5 2.62887 0.00103 0.00292 -0.00443 -0.00151 2.62736 R6 2.62391 0.00175 0.00274 -0.00268 0.00006 2.62397 R7 2.61878 0.00112 0.00240 -0.00319 -0.00079 2.61799 R8 2.04642 0.00020 0.00133 -0.00239 -0.00106 2.04536 R9 2.61792 0.00127 0.00262 -0.00332 -0.00070 2.61722 R10 2.04360 0.00024 0.00149 -0.00266 -0.00117 2.04243 R11 2.62399 0.00182 0.00333 -0.00373 -0.00040 2.62359 R12 2.04567 0.00001 0.00114 -0.00245 -0.00131 2.04436 R13 2.62314 0.00108 0.00318 -0.00482 -0.00163 2.62150 R14 2.83213 0.00308 0.00276 0.00234 0.00510 2.83723 R15 2.04676 0.00005 0.00100 -0.00206 -0.00105 2.04571 R16 2.57355 0.00229 0.00387 -0.00443 -0.00056 2.57299 R17 2.30481 -0.00002 0.00306 -0.00659 -0.00354 2.30127 R18 2.76038 0.00144 0.00299 -0.00303 -0.00004 2.76034 R19 2.75091 0.00241 0.00309 -0.00100 0.00208 2.75300 R20 2.87060 0.00114 0.00305 -0.00332 -0.00028 2.87032 R21 2.05695 0.00028 0.00123 -0.00197 -0.00074 2.05621 R22 2.05971 -0.00004 0.00130 -0.00292 -0.00162 2.05809 R23 2.06086 -0.00008 0.00153 -0.00353 -0.00200 2.05886 R24 2.05778 -0.00012 0.00131 -0.00314 -0.00183 2.05595 R25 2.05979 0.00004 0.00174 -0.00369 -0.00195 2.05784 R26 2.87567 0.00111 0.00318 -0.00368 -0.00050 2.87517 R27 2.05108 -0.00140 0.00114 -0.00592 -0.00478 2.04630 R28 2.06294 0.00022 0.00140 -0.00249 -0.00110 2.06185 R29 2.05974 0.00006 0.00173 -0.00361 -0.00188 2.05786 R30 2.05976 -0.00003 0.00148 -0.00330 -0.00182 2.05794 R31 2.06008 0.00011 0.00141 -0.00278 -0.00137 2.05871 A1 1.93946 0.00018 0.00086 -0.00080 0.00006 1.93952 A2 1.93316 0.00004 0.00124 -0.00262 -0.00137 1.93179 A3 1.93963 -0.00012 0.00061 -0.00205 -0.00144 1.93819 A4 1.87753 -0.00009 -0.00093 0.00174 0.00082 1.87834 A5 1.89232 0.00000 -0.00093 0.00222 0.00130 1.89362 A6 1.87940 -0.00003 -0.00101 0.00179 0.00078 1.88017 A7 2.10935 0.00013 0.00023 0.00001 0.00024 2.10959 A8 2.10742 0.00006 0.00008 0.00009 0.00017 2.10759 A9 2.06640 -0.00019 -0.00031 -0.00009 -0.00040 2.06600 A10 2.10921 0.00012 -0.00002 0.00027 0.00024 2.10945 A11 2.08325 -0.00007 0.00023 -0.00071 -0.00048 2.08277 A12 2.09065 -0.00005 -0.00021 0.00038 0.00016 2.09081 A13 2.09800 -0.00008 0.00014 -0.00068 -0.00054 2.09746 A14 2.09344 0.00001 -0.00015 0.00036 0.00022 2.09366 A15 2.09173 0.00006 0.00000 0.00030 0.00030 2.09202 A16 2.08735 0.00036 0.00052 0.00042 0.00093 2.08828 A17 2.10122 -0.00028 -0.00061 0.00001 -0.00060 2.10062 A18 2.09428 -0.00009 0.00008 -0.00051 -0.00044 2.09384 A19 2.09060 -0.00067 -0.00118 -0.00010 -0.00132 2.08928 A20 2.13225 0.00147 0.00087 0.00251 0.00333 2.13558 A21 2.05646 -0.00084 0.00009 -0.00369 -0.00365 2.05281 A22 2.11435 0.00045 0.00084 0.00000 0.00083 2.11518 A23 2.09720 -0.00015 -0.00054 0.00067 0.00013 2.09734 A24 2.07144 -0.00030 -0.00028 -0.00068 -0.00097 2.07047 A25 2.06664 0.00450 0.00171 0.01175 0.01341 2.08004 A26 2.08842 -0.00228 -0.00087 -0.00579 -0.00671 2.08171 A27 2.12790 -0.00221 -0.00085 -0.00557 -0.00647 2.12143 A28 2.03568 -0.00168 -0.00031 -0.00635 -0.00666 2.02901 A29 2.17100 0.00374 0.00060 0.01096 0.01150 2.18250 A30 2.04407 -0.00210 0.00001 -0.00829 -0.00830 2.03577 A31 1.94463 0.00053 0.00231 -0.00256 -0.00025 1.94438 A32 1.89563 -0.00009 -0.00058 0.00145 0.00088 1.89651 A33 1.87795 0.00003 0.00032 0.00088 0.00119 1.87914 A34 1.91907 -0.00022 -0.00024 -0.00105 -0.00128 1.91778 A35 1.93396 -0.00026 -0.00103 0.00093 -0.00009 1.93387 A36 1.89110 0.00001 -0.00086 0.00048 -0.00038 1.89071 A37 1.93582 -0.00031 0.00103 -0.00413 -0.00310 1.93272 A38 1.91634 -0.00050 0.00079 -0.00477 -0.00398 1.91237 A39 1.92547 0.00083 0.00006 0.00480 0.00486 1.93033 A40 1.89873 0.00030 -0.00049 0.00163 0.00114 1.89987 A41 1.89281 -0.00019 -0.00076 0.00133 0.00057 1.89339 A42 1.89386 -0.00012 -0.00071 0.00129 0.00058 1.89444 A43 1.95985 0.00006 0.00282 -0.00503 -0.00221 1.95765 A44 1.91162 0.00068 -0.00095 0.00904 0.00809 1.91971 A45 1.87551 -0.00008 0.00038 -0.00127 -0.00089 1.87462 A46 1.91294 -0.00049 -0.00053 -0.00167 -0.00220 1.91075 A47 1.92956 0.00005 -0.00076 0.00053 -0.00023 1.92933 A48 1.87199 -0.00022 -0.00115 -0.00132 -0.00247 1.86953 A49 1.92457 0.00087 -0.00005 0.00550 0.00545 1.93003 A50 1.94287 -0.00002 0.00099 -0.00236 -0.00138 1.94149 A51 1.92212 -0.00047 0.00097 -0.00533 -0.00436 1.91776 A52 1.88931 -0.00029 -0.00082 0.00152 0.00070 1.89001 A53 1.89398 -0.00019 -0.00072 0.00074 0.00002 1.89401 A54 1.88977 0.00008 -0.00047 0.00004 -0.00044 1.88934 D1 -0.55221 0.00000 -0.00016 0.00016 0.00000 -0.55221 D2 2.59493 0.00000 0.00010 -0.00141 -0.00131 2.59362 D3 1.53369 0.00004 0.00006 0.00010 0.00016 1.53385 D4 -1.60235 0.00003 0.00032 -0.00147 -0.00115 -1.60350 D5 -2.66113 -0.00004 0.00002 -0.00072 -0.00071 -2.66184 D6 0.48601 -0.00005 0.00027 -0.00230 -0.00202 0.48399 D7 -3.13202 -0.00010 0.00004 -0.00489 -0.00486 -3.13688 D8 0.02272 0.00004 0.00014 0.00081 0.00095 0.02367 D9 0.00414 -0.00010 -0.00021 -0.00336 -0.00357 0.00057 D10 -3.12430 0.00004 -0.00011 0.00234 0.00223 -3.12207 D11 3.10896 -0.00008 -0.00063 -0.00197 -0.00260 3.10637 D12 -0.05380 -0.00005 0.00006 -0.00286 -0.00279 -0.05658 D13 -0.02721 -0.00009 -0.00038 -0.00350 -0.00388 -0.03109 D14 3.09322 -0.00006 0.00031 -0.00439 -0.00407 3.08914 D15 0.01657 0.00007 0.00000 0.00335 0.00334 0.01991 D16 -3.11817 0.00017 0.00041 0.00612 0.00653 -3.11164 D17 -3.13823 -0.00007 -0.00010 -0.00239 -0.00250 -3.14072 D18 0.01022 0.00003 0.00030 0.00039 0.00069 0.01091 D19 -0.01443 0.00013 0.00078 0.00351 0.00429 -0.01013 D20 -3.12832 0.00027 0.00129 0.00705 0.00836 -3.11996 D21 3.12032 0.00003 0.00037 0.00074 0.00111 3.12143 D22 0.00642 0.00017 0.00089 0.00428 0.00518 0.01160 D23 -0.00827 -0.00029 -0.00133 -0.01023 -0.01156 -0.01983 D24 -3.05330 0.00022 0.00124 0.00593 0.00720 -3.04610 D25 3.10573 -0.00044 -0.00185 -0.01376 -0.01561 3.09012 D26 0.06070 0.00008 0.00072 0.00240 0.00315 0.06385 D27 0.02951 0.00027 0.00114 0.01033 0.01147 0.04098 D28 -3.09122 0.00025 0.00047 0.01119 0.01164 -3.07958 D29 3.07868 -0.00009 -0.00126 -0.00480 -0.00603 3.07265 D30 -0.04205 -0.00012 -0.00194 -0.00394 -0.00586 -0.04790 D31 -0.94064 -0.00122 -0.00317 -0.10828 -0.11146 -1.05209 D32 2.17851 -0.00091 -0.00340 -0.08842 -0.09182 2.08670 D33 2.29572 -0.00072 -0.00057 -0.09261 -0.09318 2.20254 D34 -0.86832 -0.00041 -0.00079 -0.07275 -0.07354 -0.94186 D35 3.11024 -0.00026 -0.00419 -0.00075 -0.00491 3.10534 D36 -0.31089 -0.00081 -0.00289 -0.01781 -0.02074 -0.33163 D37 -0.00837 -0.00058 -0.00396 -0.02109 -0.02501 -0.03338 D38 2.85368 -0.00114 -0.00266 -0.03815 -0.04085 2.81283 D39 -1.47711 0.00048 -0.00221 0.03063 0.02848 -1.44863 D40 0.63929 0.00048 -0.00143 0.02867 0.02730 0.66659 D41 2.68286 0.00046 -0.00258 0.03048 0.02796 2.71082 D42 1.92317 0.00003 -0.00351 0.04325 0.03968 1.96285 D43 -2.24362 0.00003 -0.00273 0.04129 0.03850 -2.20512 D44 -0.20005 0.00001 -0.00388 0.04310 0.03916 -0.16089 D45 -1.52830 0.00045 -0.00104 0.02364 0.02262 -1.50568 D46 0.60125 0.00034 -0.00049 0.02449 0.02404 0.62529 D47 2.62933 0.00040 -0.00214 0.02698 0.02488 2.65421 D48 1.33253 -0.00005 0.00022 0.00681 0.00699 1.33951 D49 -2.82110 -0.00016 0.00077 0.00766 0.00840 -2.81270 D50 -0.79302 -0.00010 -0.00088 0.01015 0.00925 -0.78378 D51 -1.02940 0.00003 -0.00028 -0.00259 -0.00288 -1.03227 D52 1.06966 -0.00013 0.00030 -0.00631 -0.00600 1.06366 D53 -3.12704 -0.00008 -0.00004 -0.00473 -0.00477 -3.13181 D54 -3.13207 -0.00006 -0.00091 -0.00205 -0.00296 -3.13503 D55 -1.03301 -0.00021 -0.00032 -0.00577 -0.00609 -1.03910 D56 1.05347 -0.00016 -0.00067 -0.00418 -0.00485 1.04861 D57 1.06098 0.00024 0.00096 -0.00256 -0.00160 1.05938 D58 -3.12315 0.00008 0.00154 -0.00627 -0.00473 -3.12787 D59 -1.03667 0.00014 0.00120 -0.00469 -0.00349 -1.04016 D60 -3.08955 0.00015 -0.00115 0.00980 0.00864 -3.08091 D61 -0.99229 0.00035 -0.00156 0.01382 0.01226 -0.98004 D62 1.10391 0.00013 -0.00085 0.00879 0.00795 1.11186 D63 1.06483 -0.00041 -0.00148 0.00286 0.00138 1.06621 D64 -3.12110 -0.00021 -0.00188 0.00688 0.00499 -3.11610 D65 -1.02489 -0.00043 -0.00117 0.00185 0.00068 -1.02421 D66 -0.99513 0.00013 0.00070 0.00518 0.00588 -0.98924 D67 1.10213 0.00033 0.00030 0.00920 0.00949 1.11163 D68 -3.08485 0.00011 0.00101 0.00417 0.00518 -3.07966 Item Value Threshold Converged? Maximum Force 0.004499 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.378432 0.001800 NO RMS Displacement 0.084875 0.001200 NO Predicted change in Energy=-3.742746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038830 -0.096345 0.057024 2 6 0 -0.020764 -0.037253 1.557365 3 6 0 1.180711 0.020726 2.254602 4 6 0 1.197337 0.069643 3.639019 5 6 0 0.009850 0.037515 4.351059 6 6 0 -1.197837 -0.031764 3.669741 7 6 0 -1.204856 -0.044265 2.282575 8 1 0 -2.157612 -0.039745 1.768635 9 6 0 -2.522431 0.051065 4.371730 10 7 0 -2.835171 -0.883172 5.311550 11 6 0 -4.119013 -0.714950 5.987657 12 6 0 -4.015347 0.273606 7.136177 13 1 0 -3.280501 -0.060718 7.867782 14 1 0 -3.713275 1.246282 6.753664 15 1 0 -4.976412 0.381549 7.636716 16 1 0 -4.850978 -0.364577 5.262795 17 1 0 -4.434100 -1.693608 6.346924 18 6 0 -2.192109 -2.183567 5.444896 19 6 0 -2.834951 -3.235905 4.553707 20 1 0 -2.375670 -4.209451 4.718414 21 1 0 -3.901991 -3.323291 4.753061 22 1 0 -2.704576 -2.964493 3.506722 23 1 0 -1.139161 -2.102138 5.205647 24 1 0 -2.261403 -2.475960 6.493785 25 8 0 -3.290382 0.953146 4.089791 26 1 0 0.018336 0.095695 5.431287 27 1 0 2.138583 0.142434 4.165235 28 1 0 2.112438 0.045409 1.704349 29 1 0 0.806616 0.441723 -0.366860 30 1 0 0.020259 -1.129033 -0.288531 31 1 0 -0.955734 0.333774 -0.339922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501613 0.000000 3 C 2.516015 1.390340 0.000000 4 C 3.792934 2.414225 1.385381 0.000000 5 C 4.296396 2.794862 2.401318 1.384975 0.000000 6 C 3.794627 2.418194 2.768188 2.397516 1.388345 7 C 2.513047 1.388543 2.386616 2.761058 2.400171 8 H 2.724345 2.147268 3.374052 3.842653 3.372354 9 C 4.980631 3.766535 4.265725 3.791290 2.532401 10 N 6.004054 4.767638 5.127307 4.468370 3.140757 11 C 7.225162 6.073088 6.524109 5.864747 4.504683 12 C 8.127974 6.868513 7.133915 6.280429 4.900493 13 H 8.456810 7.102661 7.170553 6.160394 4.816991 14 H 7.755591 6.502586 6.759782 5.932925 4.592961 15 H 9.058688 7.854448 8.185812 7.361660 5.981364 16 H 7.094277 6.096582 6.751219 6.277523 4.961914 17 H 7.837888 6.720188 7.156267 6.492679 5.170006 18 C 6.166220 4.943107 5.139339 4.452695 3.313354 19 C 6.155914 5.208559 5.658363 5.293642 4.341571 20 H 6.641311 5.739777 6.050835 5.678213 4.884913 21 H 6.884036 6.006200 6.577128 6.225450 5.172922 22 H 5.218514 4.423977 5.057152 4.944533 4.134376 23 H 5.634026 4.338724 4.312427 3.553896 2.574619 24 H 7.213479 5.944408 6.004353 5.156807 4.008419 25 O 5.285568 4.252584 4.922194 4.596019 3.434847 26 H 5.377997 3.876400 3.383499 2.145447 1.081827 27 H 4.655699 3.390583 2.140759 1.080808 2.139402 28 H 2.713250 2.139858 1.082360 2.140315 3.380239 29 H 1.088106 2.148632 2.681278 4.042051 4.801769 30 H 1.090570 2.144994 3.022601 4.271766 4.784008 31 H 1.087788 2.147447 3.375493 4.531827 4.798481 6 7 8 9 10 6 C 0.000000 7 C 1.387240 0.000000 8 H 2.129656 1.082543 0.000000 9 C 1.501398 2.471772 2.630102 0.000000 10 N 2.470080 3.540675 3.704416 1.361568 0.000000 11 C 3.791140 4.761277 4.701397 2.397306 1.460708 12 C 4.477476 5.617593 5.688574 3.149681 2.461750 13 H 4.686350 5.958448 6.201685 3.579042 2.721961 14 H 4.179882 5.286617 5.378147 2.918950 2.717598 15 H 5.494119 6.562985 6.523610 4.097729 3.404531 16 H 3.999253 4.720012 4.423673 2.527625 2.082017 17 H 4.516905 5.446768 5.373861 3.255727 2.070116 18 C 2.961421 3.943546 4.255826 2.500876 1.456825 19 C 3.705139 4.242854 4.293116 3.306804 2.471776 20 H 4.465430 4.965167 5.112258 4.277116 3.409851 21 H 4.395473 4.912214 4.767738 3.665362 2.721066 22 H 3.301172 3.503630 3.445905 3.142452 2.757963 23 H 2.578546 3.575403 4.135669 2.691679 2.091302 24 H 3.883360 4.976315 5.317232 3.310152 2.064913 25 O 2.350581 2.934327 2.767085 1.217780 2.252105 26 H 2.144380 3.380854 4.262407 2.753207 3.019109 27 H 3.377507 3.841594 4.922821 4.666480 5.206163 28 H 3.850539 3.368505 4.271384 5.347613 6.192980 29 H 4.531686 3.361802 3.684943 5.804257 6.874758 30 H 4.284352 3.047657 3.187727 5.438376 6.290853 31 H 4.033563 2.661290 2.455614 4.973341 6.078846 11 12 13 14 15 11 C 0.000000 12 C 1.518910 0.000000 13 H 2.160091 1.089503 0.000000 14 H 2.144254 1.087963 1.771101 0.000000 15 H 2.157971 1.088961 1.767797 1.767218 0.000000 16 H 1.088099 2.148282 3.056907 2.472231 2.491574 17 H 1.089093 2.160602 2.511997 3.054174 2.502786 18 C 2.482817 3.496044 3.400215 3.973750 4.374498 19 C 3.171788 4.514327 4.611228 5.069642 5.213134 20 H 4.106307 5.350880 5.286702 5.974651 6.029728 21 H 2.893919 4.316221 4.553254 4.991897 4.816190 22 H 3.635397 5.037495 5.270906 5.412092 5.780492 23 H 3.378660 4.200423 3.979912 4.498260 5.177190 24 H 2.609221 3.324019 2.959700 4.003818 4.104013 25 O 2.659149 3.204344 3.911679 2.713115 3.968640 26 H 4.252569 4.382796 4.104058 4.122797 5.467462 27 H 6.573723 6.834805 6.566322 6.493280 7.920322 28 H 7.599728 8.191861 8.190419 7.802347 9.249744 29 H 8.122783 8.920491 9.206862 8.472226 9.874425 30 H 7.529646 8.566201 8.863507 8.317086 9.489896 31 H 7.151532 8.078174 8.539705 7.665224 8.932798 16 17 18 19 20 16 H 0.000000 17 H 1.765062 0.000000 18 C 3.226681 2.465814 0.000000 19 C 3.579342 2.855098 1.521472 0.000000 20 H 4.605057 3.635746 2.160017 1.088972 0.000000 21 H 3.148713 2.340814 2.168249 1.089014 1.765258 22 H 3.801368 3.559938 2.151508 1.089422 1.768134 23 H 4.098776 3.510845 1.082853 2.141531 2.491408 24 H 3.560783 2.313927 1.091083 2.161105 2.483946 25 O 2.355376 3.661701 3.589079 4.239196 5.280556 26 H 4.893920 4.885098 3.175105 4.473360 4.977321 27 H 7.093353 7.164564 5.079637 6.024958 6.294711 28 H 7.830695 8.211873 6.122840 6.585023 6.879792 29 H 8.021939 8.780641 7.047058 7.141284 7.590809 30 H 7.424995 8.011824 6.235287 6.003199 6.348145 31 H 6.859377 7.805333 6.428822 6.342055 6.945781 21 22 23 24 25 21 H 0.000000 22 H 1.765191 0.000000 23 H 3.054387 2.465872 0.000000 24 H 2.537641 3.059022 1.748847 0.000000 25 O 4.370574 4.003878 3.899699 4.312396 0.000000 26 H 5.245800 4.525809 2.494230 3.597154 3.671845 27 H 6.988943 5.791616 4.106600 5.624767 5.489681 28 H 7.537649 5.959168 5.238697 6.958914 5.975348 29 H 7.909482 6.239825 6.427295 8.061890 6.075252 30 H 6.753996 5.019719 5.698876 7.281483 5.870733 31 H 6.927700 5.360380 6.059757 7.503261 5.045448 26 27 28 29 30 26 H 0.000000 27 H 2.469923 0.000000 28 H 4.275262 2.462937 0.000000 29 H 5.861709 4.733244 2.480352 0.000000 30 H 5.849468 5.093129 3.118990 1.758343 0.000000 31 H 5.857674 5.468807 3.698091 1.765859 1.759264 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 -3.995171 0.319777 -1.404509 2 6 0 -2.915420 0.001990 -0.410533 3 6 0 -3.212823 -0.162664 0.937608 4 6 0 -2.215703 -0.450374 1.855354 5 6 0 -0.898058 -0.555046 1.441820 6 6 0 -0.583306 -0.382087 0.100732 7 6 0 -1.593805 -0.129660 -0.815569 8 1 0 -1.336290 -0.055568 -1.864423 9 6 0 0.802666 -0.599736 -0.433973 10 7 0 1.827354 0.154170 0.051318 11 6 0 3.155558 -0.142647 -0.479194 12 6 0 3.793670 -1.313944 0.247417 13 1 0 3.885879 -1.103314 1.312381 14 1 0 3.179393 -2.202324 0.116616 15 1 0 4.786301 -1.517458 -0.151459 16 1 0 3.064184 -0.370220 -1.539298 17 1 0 3.762283 0.755504 -0.372744 18 6 0 1.673845 1.418805 0.758051 19 6 0 1.592353 2.602447 -0.194436 20 1 0 1.539746 3.537744 0.360822 21 1 0 2.461439 2.642289 -0.849459 22 1 0 0.700974 2.517870 -0.815025 23 1 0 0.785715 1.391583 1.376966 24 1 0 2.528776 1.524385 1.427684 25 8 0 0.984761 -1.447738 -1.288796 26 1 0 -0.119767 -0.799296 2.152422 27 1 0 -2.467087 -0.602857 2.895403 28 1 0 -4.240425 -0.081479 1.267675 29 1 0 -4.942621 -0.127464 -1.110759 30 1 0 -4.147098 1.397285 -1.476892 31 1 0 -3.733795 -0.045140 -2.395368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2513655 0.3876804 0.3786983 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 893.3630693153 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= 2.61D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966089 -0.258188 0.003238 -0.000658 Ang= -29.93 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) = -597.458541642 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 -0.000066260 0.000010682 -0.000249929 2 6 -0.000527170 0.000120547 -0.000810297 3 6 0.001016165 0.000086162 -0.000114345 4 6 0.000846245 -0.000034123 0.000130638 5 6 -0.000491709 -0.000895085 0.002006430 6 6 -0.000323317 0.000058603 0.000912483 7 6 -0.000794078 -0.000767288 -0.000749632 8 1 -0.000406370 -0.000072776 -0.000500281 9 6 -0.000415594 -0.002079964 -0.001008022 10 7 0.001133617 -0.000495440 0.000953871 11 6 -0.000726691 0.000198536 0.000114033 12 6 -0.000149902 0.000298498 0.000345586 13 1 0.000371887 -0.000153538 0.000478087 14 1 0.000146597 0.000526481 -0.000059920 15 1 -0.000513280 0.000154301 0.000318929 16 1 -0.000780139 -0.000273176 -0.000334485 17 1 -0.000153130 -0.000352690 0.000282988 18 6 -0.000439512 0.000552351 -0.000106105 19 6 0.000093956 -0.000451367 -0.000281085 20 1 0.000121360 -0.000634395 -0.000081087 21 1 -0.000572256 -0.000043036 0.000132934 22 1 0.000001339 -0.000073002 -0.000720429 23 1 0.002539065 0.001526160 -0.000491600 24 1 0.000391350 0.000019062 0.000351334 25 8 -0.001010681 0.003663845 -0.000357748 26 1 -0.000339436 -0.000780031 0.000813989 27 1 0.000530149 0.000030142 0.000292203 28 1 0.000524930 -0.000027737 -0.000203858 29 1 0.000480282 0.000305520 -0.000345235 30 1 0.000010020 -0.000620579 -0.000345292 31 1 -0.000497438 0.000203336 -0.000374154 ------------------------------------------------------------------- Cartesian Forces: Max 0.003663845 RMS 0.000742695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007333106 RMS 0.001201131 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= 2.30D-04 DEPred=-3.74D-04 R=-6.13D-01 Trust test=-6.13D-01 RLast= 2.22D-01 DXMaxT set to 2.00D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66862. Iteration 1 RMS(Cart)= 0.05651119 RMS(Int)= 0.00063479 Iteration 2 RMS(Cart)= 0.00124811 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83764 0.00129 -0.00042 0.00000 -0.00042 2.83722 R2 2.05622 0.00067 0.00146 0.00000 0.00146 2.05768 R3 2.06088 0.00069 0.00142 0.00000 0.00142 2.06230 R4 2.05562 0.00063 0.00148 0.00000 0.00148 2.05710 R5 2.62736 0.00217 0.00101 0.00000 0.00101 2.62837 R6 2.62397 0.00144 -0.00004 0.00000 -0.00004 2.62393 R7 2.61799 0.00160 0.00053 0.00000 0.00053 2.61852 R8 2.04536 0.00055 0.00071 0.00000 0.00071 2.04607 R9 2.61722 0.00160 0.00047 0.00000 0.00047 2.61769 R10 2.04243 0.00061 0.00078 0.00000 0.00078 2.04321 R11 2.62359 0.00103 0.00027 0.00000 0.00026 2.62386 R12 2.04436 0.00077 0.00088 0.00000 0.00088 2.04523 R13 2.62150 0.00205 0.00109 0.00000 0.00109 2.62259 R14 2.83723 -0.00011 -0.00341 0.00000 -0.00341 2.83382 R15 2.04571 0.00059 0.00071 0.00000 0.00071 2.04642 R16 2.57299 -0.00025 0.00037 0.00000 0.00037 2.57336 R17 2.30127 0.00344 0.00236 0.00000 0.00236 2.30364 R18 2.76034 0.00219 0.00002 0.00000 0.00002 2.76036 R19 2.75300 0.00006 -0.00139 0.00000 -0.00139 2.75161 R20 2.87032 0.00130 0.00019 0.00000 0.00019 2.87051 R21 2.05621 0.00067 0.00050 0.00000 0.00050 2.05671 R22 2.05809 0.00046 0.00109 0.00000 0.00109 2.05917 R23 2.05886 0.00061 0.00134 0.00000 0.00134 2.06020 R24 2.05595 0.00053 0.00122 0.00000 0.00122 2.05718 R25 2.05784 0.00062 0.00130 0.00000 0.00130 2.05914 R26 2.87517 0.00155 0.00033 0.00000 0.00033 2.87550 R27 2.04630 0.00269 0.00320 0.00000 0.00320 2.04949 R28 2.06185 0.00031 0.00073 0.00000 0.00073 2.06258 R29 2.05786 0.00061 0.00126 0.00000 0.00126 2.05912 R30 2.05794 0.00058 0.00122 0.00000 0.00122 2.05915 R31 2.05871 0.00068 0.00092 0.00000 0.00092 2.05963 A1 1.93952 0.00005 -0.00004 0.00000 -0.00004 1.93948 A2 1.93179 0.00013 0.00092 0.00000 0.00092 1.93270 A3 1.93819 0.00017 0.00096 0.00000 0.00096 1.93915 A4 1.87834 -0.00010 -0.00055 0.00000 -0.00055 1.87780 A5 1.89362 -0.00012 -0.00087 0.00000 -0.00087 1.89275 A6 1.88017 -0.00015 -0.00052 0.00000 -0.00052 1.87966 A7 2.10959 0.00009 -0.00016 0.00000 -0.00016 2.10943 A8 2.10759 0.00018 -0.00011 0.00000 -0.00011 2.10747 A9 2.06600 -0.00027 0.00027 0.00000 0.00027 2.06627 A10 2.10945 0.00027 -0.00016 0.00000 -0.00015 2.10930 A11 2.08277 -0.00003 0.00032 0.00000 0.00032 2.08309 A12 2.09081 -0.00024 -0.00011 0.00000 -0.00011 2.09070 A13 2.09746 0.00002 0.00036 0.00000 0.00036 2.09782 A14 2.09366 0.00000 -0.00015 0.00000 -0.00015 2.09351 A15 2.09202 -0.00002 -0.00020 0.00000 -0.00020 2.09182 A16 2.08828 -0.00039 -0.00062 0.00000 -0.00062 2.08766 A17 2.10062 0.00060 0.00040 0.00000 0.00040 2.10103 A18 2.09384 -0.00020 0.00029 0.00000 0.00029 2.09414 A19 2.08928 0.00076 0.00088 0.00000 0.00089 2.09018 A20 2.13558 -0.00216 -0.00223 0.00000 -0.00222 2.13337 A21 2.05281 0.00147 0.00244 0.00000 0.00245 2.05526 A22 2.11518 -0.00038 -0.00056 0.00000 -0.00056 2.11463 A23 2.09734 -0.00007 -0.00009 0.00000 -0.00009 2.09725 A24 2.07047 0.00045 0.00065 0.00000 0.00065 2.07112 A25 2.08004 -0.00733 -0.00896 0.00000 -0.00895 2.07109 A26 2.08171 0.00268 0.00449 0.00000 0.00450 2.08621 A27 2.12143 0.00465 0.00433 0.00000 0.00434 2.12577 A28 2.02901 0.00304 0.00446 0.00000 0.00446 2.03347 A29 2.18250 -0.00586 -0.00769 0.00000 -0.00768 2.17482 A30 2.03577 0.00290 0.00555 0.00000 0.00555 2.04132 A31 1.94438 0.00054 0.00017 0.00000 0.00017 1.94455 A32 1.89651 -0.00002 -0.00059 0.00000 -0.00059 1.89592 A33 1.87914 -0.00018 -0.00080 0.00000 -0.00080 1.87835 A34 1.91778 -0.00006 0.00086 0.00000 0.00086 1.91864 A35 1.93387 -0.00021 0.00006 0.00000 0.00006 1.93393 A36 1.89071 -0.00009 0.00026 0.00000 0.00026 1.89097 A37 1.93272 0.00006 0.00207 0.00000 0.00207 1.93479 A38 1.91237 0.00016 0.00266 0.00000 0.00266 1.91503 A39 1.93033 0.00006 -0.00325 0.00000 -0.00325 1.92708 A40 1.89987 -0.00008 -0.00076 0.00000 -0.00076 1.89911 A41 1.89339 -0.00008 -0.00038 0.00000 -0.00038 1.89300 A42 1.89444 -0.00012 -0.00039 0.00000 -0.00039 1.89405 A43 1.95765 0.00106 0.00148 0.00000 0.00148 1.95912 A44 1.91971 -0.00144 -0.00541 0.00000 -0.00541 1.91430 A45 1.87462 -0.00009 0.00060 0.00000 0.00060 1.87521 A46 1.91075 0.00054 0.00147 0.00000 0.00147 1.91222 A47 1.92933 -0.00014 0.00015 0.00000 0.00015 1.92949 A48 1.86953 0.00001 0.00165 0.00000 0.00165 1.87117 A49 1.93003 0.00028 -0.00365 0.00000 -0.00365 1.92638 A50 1.94149 -0.00013 0.00092 0.00000 0.00092 1.94241 A51 1.91776 0.00033 0.00292 0.00000 0.00292 1.92068 A52 1.89001 -0.00011 -0.00047 0.00000 -0.00047 1.88955 A53 1.89401 -0.00028 -0.00002 0.00000 -0.00002 1.89399 A54 1.88934 -0.00010 0.00029 0.00000 0.00029 1.88963 D1 -0.55221 -0.00002 0.00000 0.00000 0.00000 -0.55221 D2 2.59362 0.00003 0.00088 0.00000 0.00088 2.59450 D3 1.53385 -0.00003 -0.00011 0.00000 -0.00011 1.53374 D4 -1.60350 0.00001 0.00077 0.00000 0.00077 -1.60273 D5 -2.66184 -0.00002 0.00047 0.00000 0.00047 -2.66137 D6 0.48399 0.00002 0.00135 0.00000 0.00135 0.48534 D7 -3.13688 0.00018 0.00325 0.00000 0.00325 -3.13363 D8 0.02367 -0.00002 -0.00064 0.00000 -0.00064 0.02303 D9 0.00057 0.00013 0.00239 0.00000 0.00239 0.00296 D10 -3.12207 -0.00007 -0.00149 0.00000 -0.00149 -3.12356 D11 3.10637 0.00016 0.00174 0.00000 0.00174 3.10810 D12 -0.05658 0.00001 0.00186 0.00000 0.00186 -0.05472 D13 -0.03109 0.00021 0.00260 0.00000 0.00259 -0.02850 D14 3.08914 0.00005 0.00272 0.00000 0.00272 3.09186 D15 0.01991 -0.00016 -0.00224 0.00000 -0.00224 0.01768 D16 -3.11164 -0.00027 -0.00437 0.00000 -0.00437 -3.11601 D17 -3.14072 0.00004 0.00167 0.00000 0.00167 -3.13905 D18 0.01091 -0.00007 -0.00046 0.00000 -0.00046 0.01045 D19 -0.01013 -0.00013 -0.00287 0.00000 -0.00287 -0.01301 D20 -3.11996 -0.00043 -0.00559 0.00000 -0.00559 -3.12555 D21 3.12143 -0.00002 -0.00074 0.00000 -0.00074 3.12069 D22 0.01160 -0.00032 -0.00346 0.00000 -0.00346 0.00814 D23 -0.01983 0.00044 0.00773 0.00000 0.00773 -0.01210 D24 -3.04610 -0.00042 -0.00481 0.00000 -0.00482 -3.05092 D25 3.09012 0.00076 0.01044 0.00000 0.01044 3.10056 D26 0.06385 -0.00010 -0.00210 0.00000 -0.00211 0.06174 D27 0.04098 -0.00048 -0.00767 0.00000 -0.00767 0.03331 D28 -3.07958 -0.00032 -0.00779 0.00000 -0.00778 -3.08736 D29 3.07265 0.00010 0.00403 0.00000 0.00402 3.07668 D30 -0.04790 0.00026 0.00392 0.00000 0.00391 -0.04399 D31 -1.05209 0.00190 0.07452 0.00000 0.07452 -0.97757 D32 2.08670 0.00086 0.06139 0.00000 0.06139 2.14809 D33 2.20254 0.00110 0.06230 0.00000 0.06230 2.26484 D34 -0.94186 0.00005 0.04917 0.00000 0.04917 -0.89269 D35 3.10534 0.00028 0.00328 0.00000 0.00327 3.10861 D36 -0.33163 0.00126 0.01387 0.00000 0.01387 -0.31776 D37 -0.03338 0.00135 0.01672 0.00000 0.01672 -0.01667 D38 2.81283 0.00233 0.02731 0.00000 0.02732 2.84015 D39 -1.44863 -0.00025 -0.01904 0.00000 -0.01905 -1.46768 D40 0.66659 0.00001 -0.01826 0.00000 -0.01827 0.64832 D41 2.71082 -0.00021 -0.01870 0.00000 -0.01871 2.69211 D42 1.96285 0.00040 -0.02653 0.00000 -0.02652 1.93633 D43 -2.20512 0.00066 -0.02574 0.00000 -0.02573 -2.23085 D44 -0.16089 0.00044 -0.02618 0.00000 -0.02617 -0.18706 D45 -1.50568 -0.00048 -0.01513 0.00000 -0.01513 -1.52081 D46 0.62529 -0.00009 -0.01607 0.00000 -0.01608 0.60921 D47 2.65421 -0.00089 -0.01663 0.00000 -0.01664 2.63757 D48 1.33951 0.00051 -0.00467 0.00000 -0.00467 1.33485 D49 -2.81270 0.00090 -0.00562 0.00000 -0.00561 -2.81831 D50 -0.78378 0.00010 -0.00618 0.00000 -0.00618 -0.78995 D51 -1.03227 0.00006 0.00192 0.00000 0.00193 -1.03035 D52 1.06366 0.00009 0.00401 0.00000 0.00401 1.06767 D53 -3.13181 0.00008 0.00319 0.00000 0.00319 -3.12862 D54 -3.13503 -0.00023 0.00198 0.00000 0.00198 -3.13305 D55 -1.03910 -0.00019 0.00407 0.00000 0.00407 -1.03503 D56 1.04861 -0.00021 0.00325 0.00000 0.00325 1.05186 D57 1.05938 0.00006 0.00107 0.00000 0.00107 1.06045 D58 -3.12787 0.00009 0.00316 0.00000 0.00316 -3.12471 D59 -1.04016 0.00008 0.00233 0.00000 0.00234 -1.03782 D60 -3.08091 -0.00038 -0.00578 0.00000 -0.00578 -3.08669 D61 -0.98004 -0.00042 -0.00820 0.00000 -0.00819 -0.98823 D62 1.11186 -0.00042 -0.00531 0.00000 -0.00531 1.10654 D63 1.06621 0.00036 -0.00092 0.00000 -0.00092 1.06529 D64 -3.11610 0.00032 -0.00334 0.00000 -0.00334 -3.11944 D65 -1.02421 0.00032 -0.00046 0.00000 -0.00046 -1.02467 D66 -0.98924 0.00011 -0.00393 0.00000 -0.00393 -0.99318 D67 1.11163 0.00007 -0.00635 0.00000 -0.00635 1.10528 D68 -3.07966 0.00007 -0.00347 0.00000 -0.00347 -3.08313 Item Value Threshold Converged? Maximum Force 0.007333 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.252858 0.001800 NO RMS Displacement 0.056724 0.001200 NO Predicted change in Energy=-2.059856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031230 -0.034898 0.042685 2 6 0 -0.025341 -0.021942 1.544009 3 6 0 1.171383 -0.019616 2.252794 4 6 0 1.176621 -0.017127 3.638442 5 6 0 -0.017788 -0.038085 4.339716 6 6 0 -1.220609 -0.045904 3.646136 7 6 0 -1.215859 -0.018093 2.258606 8 1 0 -2.163633 0.026776 1.736668 9 6 0 -2.545752 0.046493 4.342005 10 7 0 -2.844070 -0.870664 5.303376 11 6 0 -4.128654 -0.711363 5.980262 12 6 0 -4.032995 0.282927 7.124650 13 1 0 -3.292918 -0.038940 7.857622 14 1 0 -3.744190 1.259405 6.739743 15 1 0 -4.995728 0.379344 7.625835 16 1 0 -4.864520 -0.371429 5.253986 17 1 0 -4.433638 -1.692153 6.344146 18 6 0 -2.166985 -2.149605 5.464786 19 6 0 -2.789892 -3.243265 4.609618 20 1 0 -2.296670 -4.197015 4.795100 21 1 0 -3.851199 -3.359621 4.827430 22 1 0 -2.682855 -2.997912 3.553095 23 1 0 -1.118266 -2.042416 5.209958 24 1 0 -2.216866 -2.415013 6.522320 25 8 0 -3.317401 0.943341 4.048303 26 1 0 -0.017504 -0.021235 5.421876 27 1 0 2.115168 0.008628 4.174638 28 1 0 2.108891 -0.005537 1.711318 29 1 0 0.833650 0.491733 -0.357688 30 1 0 0.001825 -1.058237 -0.335022 31 1 0 -0.931951 0.433755 -0.349816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501391 0.000000 3 C 2.516166 1.390874 0.000000 4 C 3.793242 2.414826 1.385660 0.000000 5 C 4.297053 2.795764 2.402023 1.385221 0.000000 6 C 3.794681 2.418301 2.768342 2.397415 1.388485 7 C 2.512754 1.388523 2.387250 2.761867 2.401415 8 H 2.724064 2.147506 3.375036 3.843952 3.374125 9 C 4.981325 3.766423 4.264537 3.788814 2.529380 10 N 6.023740 4.774767 5.114117 4.434691 3.099951 11 C 7.245779 6.082172 6.516358 5.840550 4.477043 12 C 8.140600 6.877339 7.135270 6.275650 4.897019 13 H 8.468285 7.109082 7.165505 6.146441 4.806468 14 H 7.766072 6.516697 6.777276 5.954997 4.618407 15 H 9.073147 7.864756 8.189140 7.358967 5.979357 16 H 7.115589 6.107678 6.750041 6.263458 4.943463 17 H 7.863593 6.727853 7.138123 6.449926 5.123808 18 C 6.199404 4.948341 5.098867 4.366085 3.216107 19 C 6.225810 5.236184 5.624787 5.204265 4.246243 20 H 6.711250 5.758451 5.995112 5.556354 4.764176 21 H 6.967046 6.046333 6.558256 6.153449 5.095636 22 H 5.304106 4.467124 5.041446 4.877286 4.059794 23 H 5.649114 4.326197 4.251945 3.440634 2.446572 24 H 7.240693 5.942487 5.953740 5.057902 3.905060 25 O 5.272651 4.247460 4.929535 4.613753 3.454788 26 H 5.379226 3.877875 3.384751 2.146296 1.082291 27 H 4.656389 3.391596 2.141265 1.081222 2.139844 28 H 2.713911 2.140843 1.082735 2.140810 3.381168 29 H 1.088878 2.148995 2.681446 4.042972 4.803255 30 H 1.091320 2.146021 3.023804 4.272292 4.784796 31 H 1.088573 2.148529 3.376853 4.533825 4.801046 6 7 8 9 10 6 C 0.000000 7 C 1.387817 0.000000 8 H 2.130879 1.082916 0.000000 9 C 1.499592 2.472517 2.633285 0.000000 10 N 2.462173 3.556483 3.740294 1.361764 0.000000 11 C 3.787837 4.776581 4.734369 2.400793 1.460721 12 C 4.485277 5.630742 5.708808 3.164001 2.461982 13 H 4.693732 5.971900 6.224603 3.595151 2.723491 14 H 4.200321 5.301419 5.389647 2.942202 2.722234 15 H 5.501851 6.576665 6.544262 4.110561 3.403817 16 H 3.996153 4.733907 4.452515 2.526470 2.081801 17 H 4.506989 5.463352 5.416318 3.255083 2.069969 18 C 2.937460 3.965801 4.316887 2.495385 1.456087 19 C 3.689723 4.290288 4.397637 3.309641 2.472543 20 H 4.439566 5.006530 5.216524 4.274891 3.409194 21 H 4.392742 4.970884 4.885528 3.679870 2.726856 22 H 3.295629 3.564702 3.566194 3.147948 2.759468 23 H 2.538124 3.580208 4.175895 2.674808 2.088093 24 H 3.857154 4.992645 5.372862 3.304686 2.065000 25 O 2.353058 2.922986 2.741337 1.219032 2.256072 26 H 2.145069 3.382653 4.264849 2.750045 2.953819 27 H 3.377824 3.842868 4.924649 4.664078 5.161516 28 H 3.851067 3.369517 4.272722 5.346862 6.179251 29 H 4.532068 3.362351 3.685948 5.805662 6.886900 30 H 4.285882 3.048206 3.187219 5.439225 6.318689 31 H 4.034976 2.662450 2.456845 4.976698 6.108706 11 12 13 14 15 11 C 0.000000 12 C 1.519008 0.000000 13 H 2.162195 1.090211 0.000000 14 H 2.146754 1.088610 1.771722 0.000000 15 H 2.156240 1.089650 1.768686 1.768054 0.000000 16 H 1.088362 2.149186 3.059314 2.474315 2.491294 17 H 1.089667 2.161166 2.514947 3.056719 2.499954 18 C 2.486444 3.486310 3.383533 3.966666 4.366636 19 C 3.175134 4.506076 4.590235 5.071701 5.204476 20 H 4.112243 5.339617 5.259386 5.970718 6.020053 21 H 2.901599 4.310270 4.529974 5.000380 4.808418 22 H 3.634527 5.034163 5.258959 5.422722 5.774293 23 H 3.380460 4.191529 3.969024 4.487510 5.170696 24 H 2.617477 3.307568 2.930297 3.985140 4.092463 25 O 2.669952 3.226784 3.934004 2.743336 3.991693 26 H 4.205904 4.372199 4.081851 4.155118 5.458994 27 H 6.539417 6.824787 6.543243 6.517383 7.912840 28 H 7.591380 8.192078 8.182769 7.819443 9.252311 29 H 8.138889 8.928226 9.208772 8.480534 9.885895 30 H 7.554072 8.586339 8.888966 8.334051 9.508808 31 H 7.183321 8.093632 8.553341 7.671521 8.951439 16 17 18 19 20 16 H 0.000000 17 H 1.765905 0.000000 18 C 3.237753 2.473915 0.000000 19 C 3.600935 2.848936 1.521649 0.000000 20 H 4.630285 3.638752 2.158052 1.089638 0.000000 21 H 3.184033 2.328114 2.169549 1.089658 1.766022 22 H 3.814592 3.544040 2.154138 1.089907 1.769057 23 H 4.102263 3.521471 1.084545 2.144010 2.490590 24 H 3.577007 2.338450 1.091471 2.161663 2.482980 25 O 2.361328 3.669156 3.591127 4.256877 5.293662 26 H 4.862550 4.810903 3.025238 4.327513 4.798394 27 H 7.072870 7.105369 4.965811 5.901154 6.126721 28 H 7.830252 8.192219 6.080186 6.548366 6.818149 29 H 8.043947 8.799333 7.062696 7.194053 7.637701 30 H 7.442448 8.042790 6.287495 6.084201 6.438412 31 H 6.893187 7.847957 6.481409 6.447357 7.055257 21 22 23 24 25 21 H 0.000000 22 H 1.766293 0.000000 23 H 3.057823 2.471054 0.000000 24 H 2.536924 3.061571 1.751584 0.000000 25 O 4.405390 4.022606 3.885921 4.313987 0.000000 26 H 5.118145 4.411014 2.311224 3.431960 3.702219 27 H 6.882498 5.696193 3.966581 5.491099 5.513842 28 H 7.515498 5.941993 5.177248 6.903875 5.983854 29 H 7.979110 6.311707 6.421103 8.067796 6.070249 30 H 6.840546 5.107572 5.741953 7.333933 5.851249 31 H 7.050929 5.484042 6.089107 7.549354 5.029264 26 27 28 29 30 26 H 0.000000 27 H 2.470786 0.000000 28 H 4.276686 2.463369 0.000000 29 H 5.864380 4.734729 2.480787 0.000000 30 H 5.849583 5.093276 3.120163 1.759220 0.000000 31 H 5.861370 5.471413 3.699726 1.766570 1.760170 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 -4.025008 -0.292361 -1.382175 2 6 0 -2.925612 -0.171290 -0.366870 3 6 0 -3.198002 0.237450 0.934386 4 6 0 -2.181903 0.358154 1.868745 5 6 0 -0.870652 0.091526 1.510459 6 6 0 -0.582284 -0.312424 0.213710 7 6 0 -1.610488 -0.459245 -0.706766 8 1 0 -1.372075 -0.823995 -1.698141 9 6 0 0.796383 -0.725605 -0.207403 10 7 0 1.825838 0.145426 -0.017851 11 6 0 3.154587 -0.321328 -0.405504 12 6 0 3.799078 -1.140181 0.699710 13 1 0 3.891199 -0.553596 1.614036 14 1 0 3.192221 -2.019925 0.906710 15 1 0 4.793519 -1.468646 0.398819 16 1 0 3.062159 -0.923309 -1.307506 17 1 0 3.757283 0.555963 -0.638941 18 6 0 1.668401 1.575183 0.208417 19 6 0 1.599943 2.360397 -1.093185 20 1 0 1.538226 3.428917 -0.888813 21 1 0 2.479949 2.181026 -1.710251 22 1 0 0.718127 2.065203 -1.661655 23 1 0 0.770739 1.756372 0.789460 24 1 0 2.515761 1.906228 0.811492 25 8 0 0.970813 -1.830561 -0.691846 26 1 0 -0.076592 0.170485 2.241614 27 1 0 -2.413247 0.654192 2.882590 28 1 0 -4.220303 0.449774 1.220979 29 1 0 -4.964553 -0.577060 -0.911157 30 1 0 -4.186630 0.658930 -1.891984 31 1 0 -3.779811 -1.035721 -2.138670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584642 0.3887415 0.3776080 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 893.8173561262 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= 2.61D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997673 -0.068173 0.000993 -0.000435 Ang= -7.82 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981445 0.191730 -0.002205 0.000272 Ang= 22.11 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) = -597.458883811 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.000029559 0.000050636 -0.001045310 2 6 0.000255337 0.000097422 -0.000578903 3 6 0.000684642 -0.000063524 -0.000271308 4 6 0.000944913 -0.000046839 0.000590118 5 6 0.000118612 0.000212149 0.001005400 6 6 0.000148238 0.000002573 -0.000108273 7 6 -0.000987357 -0.000179416 -0.000311680 8 1 -0.000204190 0.000037853 -0.000113028 9 6 -0.001018850 -0.000089211 0.000471284 10 7 0.000673686 0.000233834 -0.000358433 11 6 0.000067931 -0.000166894 0.000137391 12 6 -0.000740066 0.000414940 0.000633276 13 1 0.000152329 -0.000110401 0.000087737 14 1 0.000051318 0.000114404 0.000072560 15 1 -0.000032158 0.000294132 0.000316508 16 1 -0.000519681 -0.000245473 -0.000180842 17 1 -0.000168340 -0.000041997 0.000116887 18 6 0.000063719 -0.000119786 0.000220000 19 6 0.000224551 -0.001034521 -0.000025450 20 1 -0.000192120 -0.000389983 -0.000279331 21 1 -0.000160480 0.000071174 0.000001581 22 1 0.000045038 0.000054271 -0.000293243 23 1 0.000263845 0.000022137 0.000153485 24 1 0.000228565 -0.000059223 0.000205084 25 8 -0.000450410 0.001146932 -0.000329546 26 1 -0.000118643 -0.000147086 0.000304824 27 1 0.000364828 0.000053611 0.000112251 28 1 0.000261314 -0.000006157 -0.000193913 29 1 0.000105633 0.000054750 -0.000121265 30 1 0.000006925 -0.000189572 -0.000061913 31 1 -0.000098690 0.000029267 -0.000155949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146932 RMS 0.000376420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001799206 RMS 0.000475557 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 --- 0.00322 0.00365 0.00616 0.00724 0.00783 Eigenvalues --- 0.00802 0.01229 0.01380 0.01489 0.01752 Eigenvalues --- 0.02083 0.02087 0.02099 0.02106 0.02117 Eigenvalues --- 0.02140 0.02157 0.02629 0.04193 0.04334 Eigenvalues --- 0.05406 0.05422 0.05494 0.05586 0.05628 Eigenvalues --- 0.05693 0.07105 0.07200 0.09290 0.09488 Eigenvalues --- 0.12703 0.12837 0.15617 0.15994 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16056 0.16089 Eigenvalues --- 0.21897 0.21993 0.22098 0.23421 0.23492 Eigenvalues --- 0.24235 0.24336 0.24884 0.24975 0.24999 Eigenvalues --- 0.29201 0.29613 0.31174 0.31482 0.33692 Eigenvalues --- 0.33930 0.34032 0.34086 0.34093 0.34147 Eigenvalues --- 0.34196 0.34209 0.34239 0.34267 0.34359 Eigenvalues --- 0.34414 0.34493 0.35065 0.35168 0.35181 Eigenvalues --- 0.35192 0.35673 0.36839 0.41554 0.41856 Eigenvalues --- 0.45382 0.45571 0.46348 0.47335 0.49950 Eigenvalues --- 0.57576 0.90200 RFO step: Lambda=-1.19600417D-04 EMin= 3.22126633D-03 Quartic linear search produced a step of 0.08692. Iteration 1 RMS(Cart)= 0.02070737 RMS(Int)= 0.00006944 Iteration 2 RMS(Cart)= 0.00016178 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83722 0.00138 0.00002 0.00371 0.00373 2.84094 R2 2.05768 0.00016 -0.00006 0.00014 0.00008 2.05776 R3 2.06230 0.00020 -0.00006 0.00023 0.00017 2.06247 R4 2.05710 0.00014 -0.00006 0.00011 0.00005 2.05715 R5 2.62837 0.00136 -0.00004 0.00237 0.00233 2.63070 R6 2.62393 0.00175 0.00000 0.00318 0.00318 2.62711 R7 2.61852 0.00133 -0.00002 0.00228 0.00226 2.62078 R8 2.04607 0.00032 -0.00003 0.00064 0.00061 2.04668 R9 2.61769 0.00134 -0.00002 0.00225 0.00223 2.61992 R10 2.04321 0.00038 -0.00003 0.00075 0.00071 2.04393 R11 2.62386 0.00138 -0.00001 0.00224 0.00223 2.62609 R12 2.04523 0.00030 -0.00004 0.00063 0.00059 2.04583 R13 2.62259 0.00151 -0.00005 0.00259 0.00255 2.62514 R14 2.83382 0.00180 0.00015 0.00487 0.00502 2.83884 R15 2.04642 0.00023 -0.00003 0.00045 0.00042 2.04684 R16 2.57336 0.00121 -0.00002 0.00155 0.00153 2.57490 R17 2.30364 0.00121 -0.00010 0.00074 0.00064 2.30427 R18 2.76036 0.00163 0.00000 0.00386 0.00386 2.76422 R19 2.75161 0.00149 0.00006 0.00332 0.00338 2.75499 R20 2.87051 0.00126 -0.00001 0.00353 0.00352 2.87403 R21 2.05671 0.00040 -0.00002 0.00088 0.00086 2.05757 R22 2.05917 0.00012 -0.00005 0.00010 0.00006 2.05923 R23 2.06020 0.00019 -0.00006 0.00025 0.00019 2.06039 R24 2.05718 0.00009 -0.00005 0.00002 -0.00004 2.05714 R25 2.05914 0.00020 -0.00006 0.00024 0.00019 2.05933 R26 2.87550 0.00130 -0.00001 0.00370 0.00368 2.87918 R27 2.04949 0.00022 -0.00014 0.00049 0.00035 2.04984 R28 2.06258 0.00020 -0.00003 0.00030 0.00027 2.06285 R29 2.05912 0.00021 -0.00005 0.00026 0.00020 2.05932 R30 2.05915 0.00015 -0.00005 0.00014 0.00009 2.05925 R31 2.05963 0.00030 -0.00004 0.00058 0.00054 2.06017 A1 1.93948 0.00007 0.00000 0.00027 0.00027 1.93975 A2 1.93270 -0.00007 -0.00004 -0.00083 -0.00087 1.93183 A3 1.93915 0.00016 -0.00004 0.00096 0.00092 1.94007 A4 1.87780 -0.00004 0.00002 -0.00023 -0.00020 1.87759 A5 1.89275 -0.00008 0.00004 -0.00003 0.00000 1.89275 A6 1.87966 -0.00005 0.00002 -0.00018 -0.00015 1.87950 A7 2.10943 -0.00004 0.00001 -0.00023 -0.00023 2.10920 A8 2.10747 0.00026 0.00000 0.00099 0.00099 2.10846 A9 2.06627 -0.00022 -0.00001 -0.00077 -0.00078 2.06549 A10 2.10930 0.00021 0.00001 0.00090 0.00091 2.11020 A11 2.08309 -0.00014 -0.00001 -0.00068 -0.00070 2.08239 A12 2.09070 -0.00007 0.00000 -0.00020 -0.00019 2.09051 A13 2.09782 -0.00006 -0.00002 -0.00044 -0.00045 2.09737 A14 2.09351 -0.00005 0.00001 -0.00025 -0.00025 2.09327 A15 2.09182 0.00011 0.00001 0.00070 0.00071 2.09253 A16 2.08766 0.00009 0.00003 0.00015 0.00018 2.08783 A17 2.10103 0.00008 -0.00002 0.00083 0.00081 2.10184 A18 2.09414 -0.00017 -0.00001 -0.00089 -0.00090 2.09323 A19 2.09018 -0.00006 -0.00004 0.00017 0.00013 2.09030 A20 2.13337 -0.00038 0.00010 -0.00158 -0.00149 2.13187 A21 2.05526 0.00045 -0.00010 0.00203 0.00192 2.05718 A22 2.11463 0.00004 0.00002 -0.00001 0.00002 2.11465 A23 2.09725 -0.00002 0.00000 0.00001 0.00001 2.09726 A24 2.07112 -0.00002 -0.00003 0.00002 -0.00001 2.07111 A25 2.07109 -0.00066 0.00039 -0.00336 -0.00298 2.06811 A26 2.08621 -0.00004 -0.00019 0.00017 -0.00003 2.08617 A27 2.12577 0.00070 -0.00019 0.00308 0.00289 2.12866 A28 2.03347 0.00054 -0.00019 0.00254 0.00235 2.03582 A29 2.17482 -0.00022 0.00033 -0.00123 -0.00089 2.17393 A30 2.04132 -0.00031 -0.00024 -0.00095 -0.00119 2.04013 A31 1.94455 0.00072 -0.00001 0.00359 0.00358 1.94813 A32 1.89592 -0.00013 0.00003 0.00147 0.00149 1.89742 A33 1.87835 -0.00016 0.00003 -0.00073 -0.00069 1.87765 A34 1.91864 -0.00009 -0.00004 0.00073 0.00069 1.91933 A35 1.93393 -0.00030 0.00000 -0.00221 -0.00221 1.93172 A36 1.89097 -0.00006 -0.00001 -0.00299 -0.00300 1.88797 A37 1.93479 -0.00023 -0.00009 -0.00191 -0.00200 1.93279 A38 1.91503 0.00008 -0.00011 0.00023 0.00012 1.91514 A39 1.92708 0.00057 0.00014 0.00383 0.00397 1.93105 A40 1.89911 -0.00002 0.00003 -0.00091 -0.00088 1.89823 A41 1.89300 -0.00015 0.00002 -0.00051 -0.00049 1.89251 A42 1.89405 -0.00026 0.00002 -0.00078 -0.00077 1.89328 A43 1.95912 0.00041 -0.00006 0.00187 0.00180 1.96092 A44 1.91430 -0.00013 0.00023 -0.00047 -0.00024 1.91406 A45 1.87521 -0.00011 -0.00003 0.00008 0.00006 1.87527 A46 1.91222 -0.00009 -0.00006 -0.00027 -0.00033 1.91189 A47 1.92949 -0.00002 -0.00001 0.00077 0.00076 1.93025 A48 1.87117 -0.00008 -0.00007 -0.00217 -0.00224 1.86894 A49 1.92638 0.00073 0.00016 0.00504 0.00520 1.93158 A50 1.94241 -0.00019 -0.00004 -0.00162 -0.00166 1.94075 A51 1.92068 -0.00011 -0.00013 -0.00122 -0.00135 1.91933 A52 1.88955 -0.00021 0.00002 -0.00037 -0.00035 1.88920 A53 1.89399 -0.00026 0.00000 -0.00087 -0.00087 1.89312 A54 1.88963 0.00002 -0.00001 -0.00105 -0.00106 1.88857 D1 -0.55221 0.00000 0.00000 -0.00207 -0.00207 -0.55428 D2 2.59450 0.00006 -0.00004 0.00157 0.00153 2.59603 D3 1.53374 -0.00004 0.00000 -0.00273 -0.00272 1.53102 D4 -1.60273 0.00001 -0.00003 0.00091 0.00088 -1.60185 D5 -2.66137 -0.00005 -0.00002 -0.00287 -0.00289 -2.66425 D6 0.48534 0.00000 -0.00006 0.00077 0.00072 0.48606 D7 -3.13363 0.00007 -0.00014 0.00401 0.00386 -3.12977 D8 0.02303 0.00004 0.00003 0.00257 0.00260 0.02563 D9 0.00296 0.00002 -0.00010 0.00045 0.00035 0.00331 D10 -3.12356 -0.00001 0.00006 -0.00098 -0.00092 -3.12448 D11 3.10810 -0.00008 -0.00007 -0.00371 -0.00379 3.10432 D12 -0.05472 -0.00004 -0.00008 -0.00226 -0.00234 -0.05706 D13 -0.02850 -0.00003 -0.00011 -0.00016 -0.00027 -0.02877 D14 3.09186 0.00001 -0.00012 0.00129 0.00118 3.09304 D15 0.01768 0.00001 0.00010 0.00046 0.00056 0.01823 D16 -3.11601 -0.00001 0.00019 -0.00095 -0.00076 -3.11677 D17 -3.13905 0.00004 -0.00007 0.00190 0.00183 -3.13723 D18 0.01045 0.00001 0.00002 0.00049 0.00051 0.01095 D19 -0.01301 -0.00003 0.00012 -0.00167 -0.00154 -0.01455 D20 -3.12555 -0.00011 0.00024 -0.00547 -0.00523 -3.13078 D21 3.12069 0.00000 0.00003 -0.00026 -0.00023 3.12046 D22 0.00814 -0.00008 0.00015 -0.00406 -0.00391 0.00423 D23 -0.01210 0.00002 -0.00033 0.00195 0.00162 -0.01049 D24 -3.05092 -0.00011 0.00021 -0.00539 -0.00518 -3.05610 D25 3.10056 0.00010 -0.00045 0.00576 0.00531 3.10587 D26 0.06174 -0.00002 0.00009 -0.00158 -0.00148 0.06026 D27 0.03331 0.00001 0.00033 -0.00103 -0.00070 0.03260 D28 -3.08736 -0.00003 0.00034 -0.00247 -0.00214 -3.08950 D29 3.07668 0.00008 -0.00017 0.00578 0.00561 3.08229 D30 -0.04399 0.00005 -0.00017 0.00434 0.00418 -0.03982 D31 -0.97757 -0.00003 -0.00321 -0.01257 -0.01579 -0.99335 D32 2.14809 -0.00013 -0.00264 -0.02033 -0.02297 2.12512 D33 2.26484 -0.00013 -0.00268 -0.01968 -0.02236 2.24248 D34 -0.89269 -0.00023 -0.00212 -0.02743 -0.02955 -0.92224 D35 3.10861 -0.00003 -0.00014 -0.00234 -0.00249 3.10612 D36 -0.31776 -0.00005 -0.00060 -0.00092 -0.00152 -0.31928 D37 -0.01667 0.00008 -0.00072 0.00563 0.00491 -0.01176 D38 2.84015 0.00006 -0.00118 0.00705 0.00587 2.84603 D39 -1.46768 -0.00003 0.00082 0.01146 0.01227 -1.45541 D40 0.64832 0.00023 0.00079 0.01561 0.01640 0.66472 D41 2.69211 0.00000 0.00080 0.01246 0.01327 2.70538 D42 1.93633 -0.00001 0.00114 0.01025 0.01139 1.94772 D43 -2.23085 0.00024 0.00111 0.01441 0.01552 -2.21533 D44 -0.18706 0.00002 0.00113 0.01126 0.01239 -0.17467 D45 -1.52081 0.00003 0.00065 0.00713 0.00779 -1.51303 D46 0.60921 0.00011 0.00069 0.00773 0.00842 0.61763 D47 2.63757 -0.00012 0.00072 0.00496 0.00567 2.64324 D48 1.33485 0.00014 0.00020 0.00907 0.00927 1.34412 D49 -2.81831 0.00021 0.00024 0.00966 0.00991 -2.80841 D50 -0.78995 -0.00002 0.00027 0.00689 0.00716 -0.78279 D51 -1.03035 0.00010 -0.00008 -0.00102 -0.00110 -1.03145 D52 1.06767 -0.00003 -0.00017 -0.00322 -0.00339 1.06428 D53 -3.12862 0.00006 -0.00014 -0.00165 -0.00178 -3.13040 D54 -3.13305 -0.00015 -0.00009 -0.00570 -0.00579 -3.13884 D55 -1.03503 -0.00027 -0.00018 -0.00790 -0.00807 -1.04310 D56 1.05186 -0.00018 -0.00014 -0.00633 -0.00647 1.04539 D57 1.06045 0.00017 -0.00005 -0.00105 -0.00109 1.05935 D58 -3.12471 0.00005 -0.00014 -0.00324 -0.00338 -3.12810 D59 -1.03782 0.00014 -0.00010 -0.00167 -0.00177 -1.03960 D60 -3.08669 -0.00001 0.00025 0.00734 0.00759 -3.07910 D61 -0.98823 0.00009 0.00035 0.00918 0.00953 -0.97870 D62 1.10654 -0.00008 0.00023 0.00601 0.00624 1.11279 D63 1.06529 -0.00006 0.00004 0.00687 0.00691 1.07220 D64 -3.11944 0.00004 0.00014 0.00871 0.00885 -3.11059 D65 -1.02467 -0.00013 0.00002 0.00554 0.00556 -1.01911 D66 -0.99318 0.00011 0.00017 0.00923 0.00940 -0.98378 D67 1.10528 0.00021 0.00027 0.01107 0.01134 1.11662 D68 -3.08313 0.00004 0.00015 0.00790 0.00805 -3.07508 Item Value Threshold Converged? Maximum Force 0.001799 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.080685 0.001800 NO RMS Displacement 0.020762 0.001200 NO Predicted change in Energy=-5.631917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030641 -0.064374 0.044268 2 6 0 -0.025726 -0.029427 1.547216 3 6 0 1.171754 -0.016711 2.257030 4 6 0 1.177671 0.001456 3.643755 5 6 0 -0.017670 -0.014627 4.345898 6 6 0 -1.221665 -0.031475 3.652153 7 6 0 -1.217433 -0.019412 2.263046 8 1 0 -2.165706 0.016607 1.740865 9 6 0 -2.548298 0.059254 4.351127 10 7 0 -2.845266 -0.867466 5.304863 11 6 0 -4.127630 -0.714171 5.991682 12 6 0 -4.033723 0.280390 7.138449 13 1 0 -3.288641 -0.039809 7.867221 14 1 0 -3.749872 1.258569 6.754230 15 1 0 -4.993777 0.373801 7.645522 16 1 0 -4.872461 -0.381132 5.270684 17 1 0 -4.424481 -1.696676 6.357747 18 6 0 -2.168721 -2.150665 5.450100 19 6 0 -2.788919 -3.234733 4.577459 20 1 0 -2.304177 -4.194665 4.753808 21 1 0 -3.852860 -3.346654 4.784733 22 1 0 -2.672254 -2.977207 3.524561 23 1 0 -1.118929 -2.040227 5.200340 24 1 0 -2.219886 -2.430151 6.504087 25 8 0 -3.314438 0.965583 4.071018 26 1 0 -0.018132 0.009541 5.428232 27 1 0 2.116908 0.034415 4.179109 28 1 0 2.109370 -0.008086 1.714987 29 1 0 0.833336 0.458116 -0.363526 30 1 0 0.005467 -1.093428 -0.317561 31 1 0 -0.932173 0.395697 -0.356507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503363 0.000000 3 C 2.518798 1.392105 0.000000 4 C 3.797455 2.417560 1.386857 0.000000 5 C 4.301938 2.798733 2.403768 1.386400 0.000000 6 C 3.799534 2.420957 2.770386 2.399577 1.389665 7 C 2.516640 1.390209 2.389196 2.764655 2.403690 8 H 2.728278 2.149217 3.377303 3.846997 3.376571 9 C 4.990283 3.772685 4.269637 3.792962 2.531712 10 N 6.020044 4.772005 5.113660 4.438280 3.105197 11 C 7.251158 6.086688 6.520547 5.845605 4.482157 12 C 8.152971 6.886357 7.142374 6.280869 4.900414 13 H 8.474300 7.112608 7.167279 6.147138 4.806204 14 H 7.785014 6.530022 6.787749 5.961213 4.620651 15 H 9.088663 7.876132 8.197690 7.364751 5.983313 16 H 7.131548 6.121989 6.763685 6.276732 4.955658 17 H 7.863222 6.728296 7.138347 6.452403 5.128041 18 C 6.176328 4.931996 5.090013 4.369536 3.226289 19 C 6.181351 5.204959 5.605978 5.203706 4.254706 20 H 6.663936 5.729117 5.980911 5.564433 4.781968 21 H 6.917712 6.011029 6.536402 6.149627 5.099378 22 H 5.251205 4.427574 5.014735 4.869144 4.061809 23 H 5.627917 4.310884 4.243220 3.444677 2.458840 24 H 7.219346 5.928607 5.946882 5.063359 3.916923 25 O 5.297060 4.263244 4.937749 4.614232 3.450369 26 H 5.384487 3.881220 3.387188 2.148108 1.082604 27 H 4.660326 3.394380 2.142503 1.081599 2.141646 28 H 2.715533 2.141784 1.083056 2.142032 3.383199 29 H 1.088920 2.150958 2.684642 4.047889 4.808989 30 H 1.091410 2.147199 3.024577 4.273741 4.786669 31 H 1.088598 2.150939 3.380409 4.539710 4.808045 6 7 8 9 10 6 C 0.000000 7 C 1.389165 0.000000 8 H 2.132263 1.083140 0.000000 9 C 1.502249 2.477392 2.638497 0.000000 10 N 2.463009 3.552701 3.734364 1.362576 0.000000 11 C 3.792638 4.780654 4.738420 2.404973 1.462763 12 C 4.489899 5.638344 5.717778 3.166157 2.468206 13 H 4.694599 5.974704 6.228676 3.594557 2.728970 14 H 4.204631 5.311987 5.402396 2.942284 2.727453 15 H 5.508183 6.586838 6.556718 4.114893 3.411089 16 H 4.008767 4.747204 4.465909 2.537963 2.084996 17 H 4.511226 5.464882 5.417841 3.260348 2.071249 18 C 2.936068 3.950253 4.295987 2.497111 1.457877 19 C 3.684201 4.261967 4.359573 3.310510 2.477144 20 H 4.440453 4.981731 5.179944 4.279904 3.415654 21 H 4.381362 4.937096 4.839747 3.672888 2.726197 22 H 3.286004 3.529373 3.521518 3.149393 2.765938 23 H 2.538212 3.566663 4.158638 2.678073 2.089624 24 H 3.857929 4.980261 5.355170 3.307602 2.066694 25 O 2.355689 2.938776 2.765819 1.219370 2.258886 26 H 2.145841 3.384903 4.267177 2.750340 2.962609 27 H 3.380546 3.846040 4.928096 4.668443 5.167580 28 H 3.853434 3.371664 4.275226 5.352349 6.178524 29 H 4.537445 3.366388 3.690209 5.815711 6.886212 30 H 4.288616 3.050988 3.191126 5.444910 6.307883 31 H 4.041737 2.667536 2.462576 4.988675 6.107915 11 12 13 14 15 11 C 0.000000 12 C 1.520870 0.000000 13 H 2.162479 1.090313 0.000000 14 H 2.148460 1.088591 1.771233 0.000000 15 H 2.160806 1.089749 1.768534 1.767630 0.000000 16 H 1.088819 2.151660 3.060555 2.479866 2.494895 17 H 1.089697 2.161244 2.512738 3.057084 2.503865 18 C 2.488805 3.498397 3.398883 3.977897 4.378784 19 C 3.185185 4.523748 4.613003 5.084439 5.224550 20 H 4.119606 5.357608 5.284443 5.985773 6.038778 21 H 2.908985 4.327602 4.555799 5.009750 4.829865 22 H 3.650498 5.052299 5.278915 5.434503 5.796641 23 H 3.381852 4.199708 3.977634 4.496497 5.178889 24 H 2.616607 3.322567 2.951967 4.001260 4.106031 25 O 2.678022 3.224282 3.927167 2.734057 3.993428 26 H 4.210607 4.373005 4.080114 4.152616 5.459497 27 H 6.545231 6.829967 6.544283 6.522952 7.917894 28 H 7.595317 8.199680 8.184712 7.831290 9.261306 29 H 8.147030 8.944242 9.218667 8.503468 9.904908 30 H 7.552011 8.590373 8.885489 8.345339 9.516086 31 H 7.193209 8.112168 8.565764 7.697178 8.973828 16 17 18 19 20 16 H 0.000000 17 H 1.764383 0.000000 18 C 3.236301 2.473536 0.000000 19 C 3.600658 2.865328 1.523598 0.000000 20 H 4.626692 3.648049 2.163587 1.089745 0.000000 21 H 3.173334 2.350223 2.170122 1.089706 1.765927 22 H 3.824847 3.568893 2.155092 1.090195 1.768823 23 H 4.104454 3.519132 1.084730 2.145621 2.499161 24 H 3.571542 2.328012 1.091613 2.164035 2.486784 25 O 2.383333 3.680889 3.595210 4.263250 5.302357 26 H 4.872572 4.815712 3.048279 4.350447 4.832825 27 H 7.086289 7.108650 4.975601 5.908735 6.145029 28 H 7.843985 8.191322 6.069908 6.526732 6.800094 29 H 8.062553 8.801322 7.043886 7.153404 7.594700 30 H 7.451847 8.034182 6.253860 6.029511 6.377375 31 H 6.913365 7.852098 6.459853 6.400902 7.004937 21 22 23 24 25 21 H 0.000000 22 H 1.765887 0.000000 23 H 3.058408 2.469612 0.000000 24 H 2.542196 3.062921 1.750401 0.000000 25 O 4.403938 4.031948 3.889796 4.318435 0.000000 26 H 5.136465 4.425946 2.337785 3.457930 3.690756 27 H 6.887419 5.695118 3.977146 5.503398 5.511649 28 H 7.491166 5.912205 5.167126 6.895240 5.993046 29 H 7.933554 6.261615 6.403878 8.051606 6.093170 30 H 6.782118 5.047843 5.710335 7.298898 5.875450 31 H 6.997711 5.428356 6.070185 7.530696 5.059934 26 27 28 29 30 26 H 0.000000 27 H 2.473726 0.000000 28 H 4.279575 2.464500 0.000000 29 H 5.871174 4.739474 2.483108 0.000000 30 H 5.850747 5.094139 3.120197 1.759195 0.000000 31 H 5.869225 5.477156 3.702042 1.766626 1.760164 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 -4.021621 -0.132816 -1.409465 2 6 0 -2.923016 -0.133803 -0.383226 3 6 0 -3.197173 0.128259 0.956221 4 6 0 -2.182595 0.141388 1.901646 5 6 0 -0.869949 -0.086807 1.518251 6 6 0 -0.579095 -0.345905 0.184293 7 6 0 -1.606132 -0.386392 -0.750231 8 1 0 -1.365694 -0.638050 -1.775926 9 6 0 0.804370 -0.706854 -0.276676 10 7 0 1.825277 0.153688 -0.004958 11 6 0 3.162191 -0.259000 -0.431602 12 6 0 3.813567 -1.184929 0.583981 13 1 0 3.897416 -0.695499 1.554657 14 1 0 3.213888 -2.086388 0.697052 15 1 0 4.812021 -1.473200 0.256046 16 1 0 3.082214 -0.760741 -1.394611 17 1 0 3.757704 0.643479 -0.567010 18 6 0 1.651409 1.555749 0.354764 19 6 0 1.563009 2.460910 -0.867619 20 1 0 1.496968 3.506578 -0.568016 21 1 0 2.436673 2.344157 -1.508352 22 1 0 0.676625 2.212363 -1.451634 23 1 0 0.756055 1.669979 0.956373 24 1 0 2.497988 1.839938 0.982585 25 8 0 0.987887 -1.763357 -0.857180 26 1 0 -0.076012 -0.087410 2.254250 27 1 0 -2.416388 0.324045 2.941759 28 1 0 -4.219864 0.311335 1.262154 29 1 0 -4.964020 -0.464375 -0.976223 30 1 0 -4.176928 0.871679 -1.807015 31 1 0 -3.778484 -0.785651 -2.245968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546329 0.3883122 0.3778922 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 893.0935473948 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= 2.62D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998707 -0.050788 -0.000217 -0.002066 Ang= -5.83 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) = -597.458933248 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 0.000121460 0.000046795 0.000102636 2 6 -0.000015014 -0.000020401 -0.000094453 3 6 0.000077908 -0.000001335 0.000161986 4 6 0.000042994 0.000013628 -0.000124827 5 6 0.000015920 0.000094541 0.000210479 6 6 0.000018911 -0.000367767 -0.000845116 7 6 -0.000018372 -0.000112775 0.000300269 8 1 -0.000109390 0.000011440 -0.000141191 9 6 0.000035506 0.000805236 0.000569964 10 7 -0.000026350 -0.000275288 0.000069555 11 6 -0.000067189 0.000395658 -0.000102952 12 6 0.000170931 0.000062527 0.000008115 13 1 0.000029552 -0.000089008 0.000102974 14 1 -0.000071420 0.000044486 -0.000091193 15 1 -0.000053812 -0.000022064 -0.000013846 16 1 -0.000104691 -0.000058158 -0.000188579 17 1 0.000088859 -0.000153174 0.000103613 18 6 0.000015369 -0.000266886 -0.000088001 19 6 0.000140090 0.000107608 -0.000023515 20 1 0.000065060 -0.000058206 0.000016567 21 1 -0.000275232 -0.000073396 0.000040967 22 1 -0.000011435 0.000076143 -0.000087838 23 1 0.000259956 0.000292238 0.000041478 24 1 -0.000007854 -0.000020299 -0.000021068 25 8 -0.000151522 -0.000330460 0.000085003 26 1 -0.000169536 -0.000049637 0.000121326 27 1 0.000069475 -0.000059892 0.000041569 28 1 0.000075934 0.000016801 -0.000033029 29 1 0.000077880 0.000111578 -0.000056909 30 1 -0.000099542 -0.000120512 -0.000061278 31 1 -0.000124448 0.000000579 -0.000002707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845116 RMS 0.000184203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682844 RMS 0.000149095 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= -4.94D-05 DEPred=-5.63D-05 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 3.3642D-01 2.1279D-01 Trust test= 8.78D-01 RLast= 7.09D-02 DXMaxT set to 2.13D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00327 0.00363 0.00499 0.00616 0.00786 Eigenvalues --- 0.00849 0.01231 0.01437 0.01527 0.01755 Eigenvalues --- 0.02080 0.02092 0.02100 0.02112 0.02116 Eigenvalues --- 0.02149 0.02177 0.02775 0.04211 0.04274 Eigenvalues --- 0.05394 0.05482 0.05491 0.05590 0.05616 Eigenvalues --- 0.05732 0.07098 0.07222 0.09317 0.09519 Eigenvalues --- 0.12724 0.12936 0.15485 0.15979 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16025 0.16276 Eigenvalues --- 0.21828 0.21991 0.22131 0.23422 0.23514 Eigenvalues --- 0.24112 0.24515 0.24794 0.24994 0.25639 Eigenvalues --- 0.29226 0.29821 0.30629 0.31608 0.33615 Eigenvalues --- 0.33923 0.34029 0.34086 0.34095 0.34140 Eigenvalues --- 0.34196 0.34220 0.34236 0.34269 0.34320 Eigenvalues --- 0.34383 0.34447 0.35056 0.35152 0.35176 Eigenvalues --- 0.35192 0.35715 0.36798 0.41527 0.41953 Eigenvalues --- 0.44950 0.45565 0.46310 0.47168 0.48345 Eigenvalues --- 0.60285 0.90575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.90359369D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04122 -0.04122 Iteration 1 RMS(Cart)= 0.01983716 RMS(Int)= 0.00010077 Iteration 2 RMS(Cart)= 0.00018514 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84094 0.00002 0.00015 0.00108 0.00124 2.84218 R2 2.05776 0.00014 0.00000 0.00022 0.00023 2.05799 R3 2.06247 0.00013 0.00001 0.00024 0.00025 2.06272 R4 2.05715 0.00010 0.00000 0.00011 0.00011 2.05726 R5 2.63070 0.00023 0.00010 0.00100 0.00110 2.63180 R6 2.62711 0.00013 0.00013 0.00113 0.00126 2.62838 R7 2.62078 0.00000 0.00009 0.00054 0.00064 2.62141 R8 2.04668 0.00008 0.00002 0.00030 0.00033 2.04701 R9 2.61992 0.00011 0.00009 0.00075 0.00084 2.62076 R10 2.04393 0.00008 0.00003 0.00031 0.00034 2.04427 R11 2.62609 0.00006 0.00009 0.00065 0.00074 2.62683 R12 2.04583 0.00012 0.00002 0.00038 0.00040 2.04623 R13 2.62514 -0.00018 0.00011 0.00008 0.00018 2.62532 R14 2.83884 0.00021 0.00021 0.00249 0.00270 2.84154 R15 2.04684 0.00016 0.00002 0.00048 0.00050 2.04734 R16 2.57490 -0.00020 0.00006 -0.00005 0.00001 2.57491 R17 2.30427 -0.00017 0.00003 -0.00037 -0.00034 2.30393 R18 2.76422 -0.00006 0.00016 0.00079 0.00095 2.76517 R19 2.75499 0.00000 0.00014 0.00109 0.00123 2.75621 R20 2.87403 0.00002 0.00014 0.00096 0.00111 2.87514 R21 2.05757 0.00018 0.00004 0.00069 0.00072 2.05829 R22 2.05923 0.00014 0.00000 0.00029 0.00030 2.05953 R23 2.06039 0.00012 0.00001 0.00021 0.00022 2.06062 R24 2.05714 0.00006 0.00000 -0.00001 -0.00001 2.05712 R25 2.05933 0.00004 0.00001 -0.00003 -0.00002 2.05931 R26 2.87918 0.00003 0.00015 0.00102 0.00117 2.88036 R27 2.04984 0.00027 0.00001 0.00041 0.00043 2.05027 R28 2.06285 -0.00002 0.00001 -0.00008 -0.00007 2.06278 R29 2.05932 0.00008 0.00001 0.00011 0.00011 2.05943 R30 2.05925 0.00029 0.00000 0.00072 0.00073 2.05997 R31 2.06017 0.00010 0.00002 0.00032 0.00034 2.06051 A1 1.93975 0.00004 0.00001 0.00057 0.00058 1.94034 A2 1.93183 0.00004 -0.00004 -0.00014 -0.00017 1.93166 A3 1.94007 -0.00009 0.00004 -0.00069 -0.00065 1.93942 A4 1.87759 0.00004 -0.00001 0.00081 0.00080 1.87839 A5 1.89275 0.00002 0.00000 0.00018 0.00018 1.89293 A6 1.87950 -0.00005 -0.00001 -0.00072 -0.00073 1.87877 A7 2.10920 0.00010 -0.00001 0.00033 0.00033 2.10953 A8 2.10846 -0.00014 0.00004 -0.00031 -0.00027 2.10819 A9 2.06549 0.00004 -0.00003 -0.00003 -0.00006 2.06543 A10 2.11020 -0.00001 0.00004 0.00033 0.00036 2.11057 A11 2.08239 0.00002 -0.00003 -0.00021 -0.00024 2.08216 A12 2.09051 -0.00001 -0.00001 -0.00012 -0.00012 2.09038 A13 2.09737 -0.00006 -0.00002 -0.00043 -0.00044 2.09692 A14 2.09327 0.00003 -0.00001 0.00007 0.00006 2.09333 A15 2.09253 0.00003 0.00003 0.00036 0.00039 2.09292 A16 2.08783 -0.00001 0.00001 0.00007 0.00008 2.08791 A17 2.10184 0.00018 0.00003 0.00133 0.00136 2.10320 A18 2.09323 -0.00017 -0.00004 -0.00132 -0.00136 2.09188 A19 2.09030 0.00015 0.00001 0.00056 0.00056 2.09086 A20 2.13187 -0.00063 -0.00006 -0.00260 -0.00267 2.12921 A21 2.05718 0.00048 0.00008 0.00233 0.00241 2.05959 A22 2.11465 -0.00011 0.00000 -0.00046 -0.00046 2.11419 A23 2.09726 -0.00002 0.00000 -0.00017 -0.00017 2.09709 A24 2.07111 0.00013 0.00000 0.00062 0.00061 2.07172 A25 2.06811 -0.00068 -0.00012 -0.00215 -0.00234 2.06578 A26 2.08617 0.00065 0.00000 0.00220 0.00214 2.08831 A27 2.12866 0.00003 0.00012 0.00038 0.00043 2.12909 A28 2.03582 -0.00010 0.00010 -0.00053 -0.00043 2.03539 A29 2.17393 -0.00047 -0.00004 -0.00123 -0.00127 2.17266 A30 2.04013 0.00057 -0.00005 0.00111 0.00106 2.04119 A31 1.94813 -0.00003 0.00015 0.00069 0.00084 1.94896 A32 1.89742 -0.00002 0.00006 0.00031 0.00037 1.89779 A33 1.87765 -0.00005 -0.00003 -0.00107 -0.00110 1.87656 A34 1.91933 0.00007 0.00003 0.00102 0.00105 1.92037 A35 1.93172 0.00003 -0.00009 -0.00055 -0.00064 1.93107 A36 1.88797 0.00001 -0.00012 -0.00047 -0.00059 1.88738 A37 1.93279 0.00001 -0.00008 -0.00057 -0.00065 1.93214 A38 1.91514 -0.00007 0.00000 -0.00064 -0.00064 1.91451 A39 1.93105 -0.00006 0.00016 0.00086 0.00102 1.93207 A40 1.89823 0.00009 -0.00004 0.00088 0.00084 1.89907 A41 1.89251 0.00001 -0.00002 -0.00014 -0.00016 1.89235 A42 1.89328 0.00003 -0.00003 -0.00037 -0.00040 1.89288 A43 1.96092 -0.00013 0.00007 -0.00045 -0.00038 1.96054 A44 1.91406 -0.00019 -0.00001 -0.00180 -0.00181 1.91225 A45 1.87527 0.00011 0.00000 0.00091 0.00091 1.87618 A46 1.91189 0.00022 -0.00001 0.00103 0.00102 1.91290 A47 1.93025 0.00003 0.00003 0.00099 0.00102 1.93127 A48 1.86894 -0.00004 -0.00009 -0.00072 -0.00081 1.86813 A49 1.93158 -0.00003 0.00021 0.00175 0.00196 1.93354 A50 1.94075 0.00007 -0.00007 -0.00014 -0.00021 1.94054 A51 1.91933 -0.00006 -0.00006 -0.00117 -0.00123 1.91810 A52 1.88920 -0.00001 -0.00001 0.00000 -0.00001 1.88918 A53 1.89312 0.00004 -0.00004 0.00001 -0.00003 1.89309 A54 1.88857 -0.00001 -0.00004 -0.00047 -0.00051 1.88805 D1 -0.55428 -0.00003 -0.00009 -0.00099 -0.00107 -0.55536 D2 2.59603 -0.00004 0.00006 -0.00041 -0.00034 2.59569 D3 1.53102 0.00007 -0.00011 0.00031 0.00020 1.53122 D4 -1.60185 0.00006 0.00004 0.00089 0.00093 -1.60092 D5 -2.66425 -0.00002 -0.00012 -0.00114 -0.00126 -2.66551 D6 0.48606 -0.00003 0.00003 -0.00056 -0.00053 0.48553 D7 -3.12977 -0.00002 0.00016 -0.00026 -0.00010 -3.12987 D8 0.02563 -0.00003 0.00011 -0.00044 -0.00033 0.02530 D9 0.00331 -0.00001 0.00001 -0.00083 -0.00082 0.00250 D10 -3.12448 -0.00002 -0.00004 -0.00101 -0.00105 -3.12552 D11 3.10432 0.00005 -0.00016 0.00097 0.00081 3.10513 D12 -0.05706 0.00002 -0.00010 0.00018 0.00008 -0.05697 D13 -0.02877 0.00004 -0.00001 0.00153 0.00152 -0.02725 D14 3.09304 0.00001 0.00005 0.00074 0.00079 3.09384 D15 0.01823 -0.00002 0.00002 -0.00075 -0.00072 0.01751 D16 -3.11677 -0.00005 -0.00003 -0.00176 -0.00180 -3.11857 D17 -3.13723 -0.00002 0.00008 -0.00057 -0.00049 -3.13772 D18 0.01095 -0.00004 0.00002 -0.00159 -0.00157 0.00939 D19 -0.01455 0.00003 -0.00006 0.00164 0.00157 -0.01297 D20 -3.13078 -0.00004 -0.00022 -0.00222 -0.00243 -3.13321 D21 3.12046 0.00006 -0.00001 0.00266 0.00265 3.12310 D22 0.00423 -0.00002 -0.00016 -0.00120 -0.00136 0.00286 D23 -0.01049 -0.00001 0.00007 -0.00095 -0.00089 -0.01137 D24 -3.05610 -0.00010 -0.00021 -0.00468 -0.00489 -3.06099 D25 3.10587 0.00006 0.00022 0.00292 0.00314 3.10901 D26 0.06026 -0.00002 -0.00006 -0.00080 -0.00086 0.05939 D27 0.03260 -0.00003 -0.00003 -0.00065 -0.00068 0.03192 D28 -3.08950 0.00001 -0.00009 0.00014 0.00005 -3.08945 D29 3.08229 0.00000 0.00023 0.00265 0.00289 3.08517 D30 -0.03982 0.00003 0.00017 0.00344 0.00361 -0.03620 D31 -0.99335 -0.00002 -0.00065 -0.01427 -0.01492 -1.00828 D32 2.12512 0.00023 -0.00095 0.00591 0.00497 2.13009 D33 2.24248 -0.00009 -0.00092 -0.01784 -0.01876 2.22371 D34 -0.92224 0.00016 -0.00122 0.00234 0.00113 -0.92111 D35 3.10612 0.00023 -0.00010 0.01620 0.01609 3.12221 D36 -0.31928 0.00031 -0.00006 0.01367 0.01361 -0.30567 D37 -0.01176 -0.00004 0.00020 -0.00452 -0.00431 -0.01607 D38 2.84603 0.00005 0.00024 -0.00705 -0.00680 2.83923 D39 -1.45541 0.00001 0.00051 0.01405 0.01456 -1.44085 D40 0.66472 0.00006 0.00068 0.01598 0.01665 0.68138 D41 2.70538 0.00003 0.00055 0.01501 0.01556 2.72094 D42 1.94772 0.00010 0.00047 0.01675 0.01722 1.96494 D43 -2.21533 0.00015 0.00064 0.01868 0.01932 -2.19601 D44 -0.17467 0.00012 0.00051 0.01771 0.01822 -0.15645 D45 -1.51303 0.00006 0.00032 0.01332 0.01364 -1.49938 D46 0.61763 0.00012 0.00035 0.01305 0.01340 0.63103 D47 2.64324 0.00003 0.00023 0.01175 0.01199 2.65523 D48 1.34412 0.00004 0.00038 0.01055 0.01093 1.35505 D49 -2.80841 0.00010 0.00041 0.01027 0.01068 -2.79772 D50 -0.78279 0.00002 0.00030 0.00898 0.00927 -0.77352 D51 -1.03145 -0.00001 -0.00005 -0.00019 -0.00023 -1.03168 D52 1.06428 0.00006 -0.00014 0.00013 -0.00001 1.06427 D53 -3.13040 0.00001 -0.00007 -0.00021 -0.00028 -3.13068 D54 -3.13884 0.00000 -0.00024 -0.00173 -0.00197 -3.14080 D55 -1.04310 0.00006 -0.00033 -0.00141 -0.00174 -1.04485 D56 1.04539 0.00001 -0.00027 -0.00175 -0.00201 1.04338 D57 1.05935 -0.00007 -0.00005 -0.00145 -0.00149 1.05786 D58 -3.12810 0.00000 -0.00014 -0.00113 -0.00127 -3.12937 D59 -1.03960 -0.00006 -0.00007 -0.00147 -0.00154 -1.04114 D60 -3.07910 -0.00010 0.00031 -0.00420 -0.00389 -3.08298 D61 -0.97870 -0.00009 0.00039 -0.00312 -0.00273 -0.98143 D62 1.11279 -0.00010 0.00026 -0.00457 -0.00431 1.10848 D63 1.07220 0.00007 0.00028 -0.00232 -0.00204 1.07016 D64 -3.11059 0.00008 0.00036 -0.00124 -0.00088 -3.11147 D65 -1.01911 0.00007 0.00023 -0.00269 -0.00246 -1.02156 D66 -0.98378 -0.00003 0.00039 -0.00267 -0.00228 -0.98606 D67 1.11662 -0.00002 0.00047 -0.00159 -0.00112 1.11549 D68 -3.07508 -0.00003 0.00033 -0.00303 -0.00270 -3.07778 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.081579 0.001800 NO RMS Displacement 0.019879 0.001200 NO Predicted change in Energy=-1.863492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042428 -0.081301 0.048931 2 6 0 -0.031437 -0.038907 1.552310 3 6 0 1.169131 -0.029531 2.258087 4 6 0 1.180625 -0.004386 3.645005 5 6 0 -0.012722 -0.009144 4.351576 6 6 0 -1.219594 -0.023563 3.662001 7 6 0 -1.221030 -0.019366 2.272747 8 1 0 -2.171158 0.018742 1.753546 9 6 0 -2.542764 0.073331 4.369730 10 7 0 -2.841604 -0.862177 5.314265 11 6 0 -4.127843 -0.717209 5.996698 12 6 0 -4.047541 0.283430 7.139985 13 1 0 -3.302132 -0.027364 7.872661 14 1 0 -3.771456 1.262336 6.751998 15 1 0 -5.009943 0.370884 7.643636 16 1 0 -4.874382 -0.395983 5.271540 17 1 0 -4.415617 -1.701097 6.366743 18 6 0 -2.163194 -2.146349 5.448281 19 6 0 -2.768573 -3.217779 4.548950 20 1 0 -2.282445 -4.179430 4.711990 21 1 0 -3.834820 -3.337413 4.741563 22 1 0 -2.641094 -2.939368 3.502454 23 1 0 -1.110431 -2.027209 5.214558 24 1 0 -2.226399 -2.443059 6.496854 25 8 0 -3.311297 0.977681 4.090575 26 1 0 -0.010678 0.018199 5.434047 27 1 0 2.122300 0.024156 4.176681 28 1 0 2.104857 -0.029291 1.712374 29 1 0 0.822255 0.435039 -0.365465 30 1 0 -0.013821 -1.112522 -0.307764 31 1 0 -0.943736 0.380979 -0.349962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504016 0.000000 3 C 2.520104 1.392686 0.000000 4 C 3.799147 2.418607 1.387193 0.000000 5 C 4.303352 2.799487 2.404139 1.386846 0.000000 6 C 3.800438 2.421311 2.770743 2.400355 1.390058 7 C 2.517597 1.390878 2.390227 2.766091 2.404505 8 H 2.728958 2.149936 3.378524 3.848714 3.377777 9 C 4.994486 3.775873 4.271742 3.794060 2.531451 10 N 6.014058 4.767297 5.110726 4.438531 3.107573 11 C 7.243682 6.082205 6.519819 5.849650 4.487984 12 C 8.152116 6.888766 7.151541 6.295350 4.913307 13 H 8.475808 7.116489 7.177439 6.161875 4.818567 14 H 7.787305 6.535880 6.802467 5.981730 4.637539 15 H 9.086265 7.877671 8.206426 7.379228 5.996190 16 H 7.121969 6.116722 6.763078 6.281884 4.963034 17 H 7.852596 6.720318 7.131942 6.450163 5.129239 18 C 6.157520 4.915719 5.075692 4.361299 3.224118 19 C 6.125319 5.155288 5.560440 5.170994 4.234267 20 H 6.599732 5.674024 5.929307 5.528318 4.761600 21 H 6.856041 5.959632 6.492247 6.120964 5.083100 22 H 5.181548 4.361886 4.953122 4.820786 4.026855 23 H 5.622356 4.304606 4.234128 3.435731 2.454035 24 H 7.205785 5.919994 5.943222 5.068331 3.927662 25 O 5.304888 4.270096 4.944363 4.619562 3.452904 26 H 5.386129 3.882213 3.388355 2.149508 1.082818 27 H 4.662134 3.395569 2.142992 1.081780 2.142432 28 H 2.716722 2.142303 1.083229 2.142402 3.383775 29 H 1.089040 2.152039 2.686852 4.050357 4.810920 30 H 1.091543 2.147750 3.025861 4.275400 4.788203 31 H 1.088658 2.151100 3.381516 4.541055 4.808684 6 7 8 9 10 6 C 0.000000 7 C 1.389261 0.000000 8 H 2.132947 1.083404 0.000000 9 C 1.503678 2.480507 2.643007 0.000000 10 N 2.462553 3.547876 3.728838 1.362581 0.000000 11 C 3.793398 4.775392 4.730177 2.405089 1.463264 12 C 4.493095 5.636565 5.710043 3.159558 2.469808 13 H 4.697514 5.974118 6.222924 3.585708 2.730272 14 H 4.208755 5.311415 5.393700 2.932340 2.728600 15 H 5.511420 6.584422 6.547966 4.110227 3.412931 16 H 4.010833 4.741475 4.455973 2.543611 2.085988 17 H 4.510467 5.458426 5.410825 3.262550 2.070993 18 C 2.930426 3.936464 4.282376 2.496863 1.458526 19 C 3.659103 4.219697 4.318131 3.303713 2.477883 20 H 4.416262 4.937878 5.137064 4.274446 3.417538 21 H 4.357347 4.892483 4.791638 3.666176 2.727867 22 H 3.247775 3.472057 3.468420 3.136590 2.763619 23 H 2.537114 3.563414 4.158083 2.679100 2.089066 24 H 3.860571 4.972740 5.344388 3.310130 2.067893 25 O 2.358259 2.944117 2.771495 1.219188 2.259006 26 H 2.145546 3.385289 4.267758 2.747229 2.967078 27 H 3.381631 3.847689 4.930050 4.669315 5.169142 28 H 3.853965 3.372778 4.276482 5.354666 6.175337 29 H 4.538716 3.367737 3.691075 5.820331 6.882294 30 H 4.289376 3.051454 3.191059 5.448004 6.298114 31 H 4.041732 2.667540 2.462220 4.992698 6.101706 11 12 13 14 15 11 C 0.000000 12 C 1.521457 0.000000 13 H 2.162618 1.090431 0.000000 14 H 2.148508 1.088584 1.771857 0.000000 15 H 2.162047 1.089739 1.768523 1.767358 0.000000 16 H 1.089202 2.153220 3.061646 2.481577 2.496658 17 H 1.089854 2.161419 2.511776 3.057008 2.505351 18 C 2.490592 3.509480 3.415390 3.988147 4.388624 19 C 3.193187 4.539569 4.637940 5.092213 5.242072 20 H 4.128310 5.378461 5.316884 5.999301 6.061283 21 H 2.920051 4.348354 4.587369 5.020314 4.853288 22 H 3.656456 5.059264 5.292962 5.430615 5.806772 23 H 3.381215 4.203918 3.983521 4.501764 5.182418 24 H 2.616142 3.341244 2.980877 4.022717 4.120861 25 O 2.678191 3.212934 3.913358 2.715870 3.984701 26 H 4.220005 4.390539 4.096655 4.174725 5.477164 27 H 6.551822 6.849476 6.564098 6.549939 7.937813 28 H 7.594419 8.210283 8.196625 7.848386 9.271482 29 H 8.142989 8.948166 9.224483 8.511456 9.907792 30 H 7.538414 8.584203 8.883124 8.342662 9.507180 31 H 7.185030 8.108170 8.563895 7.694844 8.968375 16 17 18 19 20 16 H 0.000000 17 H 1.764442 0.000000 18 C 3.231959 2.472900 0.000000 19 C 3.594315 2.883999 1.524219 0.000000 20 H 4.620141 3.664801 2.165587 1.089805 0.000000 21 H 3.164423 2.378248 2.170811 1.090090 1.766278 22 H 3.819168 3.589763 2.154881 1.090375 1.769000 23 H 4.102617 3.515414 1.084956 2.147074 2.501649 24 H 3.564228 2.315192 1.091575 2.165289 2.490756 25 O 2.392669 3.684605 3.594589 4.255179 5.295327 26 H 4.884011 4.819688 3.052670 4.342918 4.827254 27 H 7.094278 7.107547 4.969257 5.879572 6.112158 28 H 7.842951 8.183805 6.054353 6.477881 6.743128 29 H 8.057176 8.793236 7.026814 7.098493 7.530806 30 H 7.434185 8.016936 6.230622 5.967280 6.304801 31 H 6.903255 7.842392 6.441591 6.346687 6.943546 21 22 23 24 25 21 H 0.000000 22 H 1.766016 0.000000 23 H 3.059846 2.471086 0.000000 24 H 2.543213 3.063450 1.750028 0.000000 25 O 4.395213 4.017255 3.890567 4.320723 0.000000 26 H 5.134562 4.404242 2.332665 3.478041 3.690476 27 H 6.863419 5.650397 3.966842 5.511945 5.517300 28 H 7.443079 5.847819 5.157038 6.890378 6.000379 29 H 7.874102 6.192109 6.398015 8.041714 6.102213 30 H 6.711623 4.975710 5.703967 7.277957 5.881129 31 H 6.936025 5.361608 6.065562 7.516602 5.067521 26 27 28 29 30 26 H 0.000000 27 H 2.476004 0.000000 28 H 4.281190 2.464948 0.000000 29 H 5.873829 4.742366 2.485575 0.000000 30 H 5.852087 5.095615 3.121400 1.759914 0.000000 31 H 5.870006 5.478905 3.703440 1.766887 1.759849 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 -4.010545 -0.124372 -1.418752 2 6 0 -2.915756 -0.136524 -0.387561 3 6 0 -3.194852 0.113181 0.953829 4 6 0 -2.184017 0.115915 1.903834 5 6 0 -0.869935 -0.111388 1.523227 6 6 0 -0.574081 -0.357159 0.187439 7 6 0 -1.597008 -0.386585 -0.752135 8 1 0 -1.352867 -0.628047 -1.779684 9 6 0 0.814350 -0.710535 -0.269104 10 7 0 1.826275 0.160681 0.002226 11 6 0 3.165489 -0.232623 -0.437044 12 6 0 3.828537 -1.174775 0.556709 13 1 0 3.911958 -0.704598 1.537023 14 1 0 3.236246 -2.083101 0.652365 15 1 0 4.828087 -1.448617 0.219898 16 1 0 3.087045 -0.713105 -1.411387 17 1 0 3.752958 0.677857 -0.554043 18 6 0 1.635565 1.558872 0.370993 19 6 0 1.510043 2.467032 -0.846683 20 1 0 1.427955 3.510705 -0.543891 21 1 0 2.375510 2.368948 -1.502154 22 1 0 0.619469 2.201870 -1.417195 23 1 0 0.748838 1.653934 0.988900 24 1 0 2.487257 1.855158 0.986112 25 8 0 1.005772 -1.758131 -0.862670 26 1 0 -0.077358 -0.118226 2.260974 27 1 0 -2.421727 0.290645 2.944608 28 1 0 -4.218680 0.294980 1.257328 29 1 0 -4.955294 -0.459825 -0.993395 30 1 0 -4.162703 0.884207 -1.807443 31 1 0 -3.763534 -0.768745 -2.260740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2549256 0.3891183 0.3787430 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 893.3098413936 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= 2.63D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004805 -0.000154 -0.002625 Ang= -0.63 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) = -597.458947569 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 0.000025205 -0.000001276 0.000415866 2 6 0.000037619 -0.000070164 0.000186565 3 6 -0.000260069 0.000046867 0.000037422 4 6 -0.000288749 0.000004267 -0.000115045 5 6 0.000106191 -0.000081228 -0.000251022 6 6 0.000147492 0.000219487 0.000208253 7 6 0.000152471 0.000056537 0.000259359 8 1 0.000022524 -0.000006908 -0.000037085 9 6 -0.000405134 -0.000969898 -0.001713959 10 7 0.000062854 -0.000116941 0.000931619 11 6 -0.000057674 0.000338139 -0.000045203 12 6 0.000272453 -0.000019175 -0.000238181 13 1 -0.000026010 -0.000042440 0.000013743 14 1 -0.000037724 -0.000006414 -0.000049750 15 1 -0.000095788 -0.000118269 -0.000089021 16 1 0.000011264 0.000073508 -0.000061236 17 1 0.000107447 -0.000059238 0.000044346 18 6 0.000130847 -0.000274466 -0.000423239 19 6 0.000025414 0.000521094 0.000135886 20 1 0.000118493 0.000070792 0.000106092 21 1 -0.000093425 -0.000047880 0.000048063 22 1 -0.000016013 -0.000035579 -0.000035676 23 1 0.000081016 0.000042904 0.000092390 24 1 -0.000103164 0.000107101 -0.000083487 25 8 0.000255071 0.000231988 0.000706414 26 1 -0.000005472 0.000093536 -0.000033694 27 1 -0.000058007 -0.000007400 -0.000021682 28 1 -0.000030883 0.000008942 0.000022326 29 1 0.000014624 0.000040293 0.000016462 30 1 -0.000015069 -0.000026257 -0.000031054 31 1 -0.000077805 0.000028080 0.000004525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713959 RMS 0.000278519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560691 RMS 0.000164283 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= -1.43D-05 DEPred=-1.86D-05 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 6.26D-02 DXNew= 3.5786D-01 1.8780D-01 Trust test= 7.69D-01 RLast= 6.26D-02 DXMaxT set to 2.13D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00301 0.00332 0.00373 0.00616 0.00784 Eigenvalues --- 0.00848 0.01229 0.01493 0.01737 0.02066 Eigenvalues --- 0.02085 0.02100 0.02110 0.02115 0.02150 Eigenvalues --- 0.02173 0.02590 0.03592 0.04239 0.04394 Eigenvalues --- 0.05387 0.05463 0.05523 0.05594 0.05638 Eigenvalues --- 0.05776 0.07105 0.07221 0.09325 0.09469 Eigenvalues --- 0.12740 0.12946 0.15617 0.15971 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16073 0.16437 Eigenvalues --- 0.21614 0.21996 0.22036 0.23403 0.23503 Eigenvalues --- 0.23956 0.24713 0.24919 0.25012 0.25484 Eigenvalues --- 0.29228 0.29743 0.31124 0.32567 0.33673 Eigenvalues --- 0.33920 0.34063 0.34089 0.34094 0.34131 Eigenvalues --- 0.34162 0.34220 0.34249 0.34265 0.34276 Eigenvalues --- 0.34381 0.34418 0.35055 0.35154 0.35174 Eigenvalues --- 0.35192 0.35671 0.37422 0.41511 0.42052 Eigenvalues --- 0.44492 0.45502 0.46329 0.46680 0.50529 Eigenvalues --- 0.53706 0.89898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-9.22391387D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56190 0.49636 -0.05826 Iteration 1 RMS(Cart)= 0.00646880 RMS(Int)= 0.00002312 Iteration 2 RMS(Cart)= 0.00004144 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84218 -0.00041 -0.00032 0.00016 -0.00017 2.84201 R2 2.05799 0.00003 -0.00009 0.00011 0.00001 2.05800 R3 2.06272 0.00003 -0.00010 0.00013 0.00003 2.06275 R4 2.05726 0.00007 -0.00005 0.00009 0.00004 2.05731 R5 2.63180 -0.00039 -0.00035 0.00023 -0.00011 2.63168 R6 2.62838 -0.00044 -0.00037 0.00035 -0.00001 2.62836 R7 2.62141 -0.00032 -0.00015 0.00001 -0.00014 2.62128 R8 2.04701 -0.00004 -0.00011 0.00012 0.00002 2.04702 R9 2.62076 -0.00037 -0.00024 0.00011 -0.00013 2.62063 R10 2.04427 -0.00006 -0.00011 0.00009 -0.00002 2.04425 R11 2.62683 -0.00024 -0.00020 0.00016 -0.00003 2.62680 R12 2.04623 -0.00003 -0.00014 0.00019 0.00005 2.04628 R13 2.62532 -0.00056 0.00007 -0.00070 -0.00063 2.62470 R14 2.84154 -0.00051 -0.00089 0.00129 0.00040 2.84194 R15 2.04734 0.00000 -0.00019 0.00032 0.00013 2.04746 R16 2.57491 -0.00017 0.00008 -0.00031 -0.00023 2.57468 R17 2.30393 -0.00015 0.00019 -0.00057 -0.00039 2.30355 R18 2.76517 -0.00034 -0.00019 0.00005 -0.00014 2.76503 R19 2.75621 -0.00032 -0.00034 0.00043 0.00009 2.75630 R20 2.87514 -0.00037 -0.00028 0.00005 -0.00023 2.87491 R21 2.05829 0.00006 -0.00027 0.00058 0.00031 2.05861 R22 2.05953 0.00004 -0.00013 0.00021 0.00008 2.05961 R23 2.06062 0.00001 -0.00009 0.00008 0.00000 2.06061 R24 2.05712 0.00001 0.00000 -0.00009 -0.00009 2.05704 R25 2.05931 0.00003 0.00002 -0.00008 -0.00006 2.05925 R26 2.88036 -0.00051 -0.00030 -0.00016 -0.00046 2.87990 R27 2.05027 0.00006 -0.00017 0.00021 0.00005 2.05032 R28 2.06278 -0.00010 0.00005 -0.00029 -0.00024 2.06254 R29 2.05943 0.00000 -0.00004 -0.00002 -0.00006 2.05938 R30 2.05997 0.00011 -0.00031 0.00065 0.00034 2.06031 R31 2.06051 0.00003 -0.00012 0.00021 0.00010 2.06061 A1 1.94034 -0.00004 -0.00024 0.00033 0.00009 1.94042 A2 1.93166 0.00005 0.00003 0.00001 0.00004 1.93170 A3 1.93942 -0.00006 0.00034 -0.00082 -0.00048 1.93894 A4 1.87839 0.00002 -0.00036 0.00084 0.00048 1.87887 A5 1.89293 0.00003 -0.00008 0.00022 0.00014 1.89307 A6 1.87877 0.00000 0.00031 -0.00055 -0.00024 1.87853 A7 2.10953 0.00003 -0.00016 0.00034 0.00018 2.10971 A8 2.10819 -0.00015 0.00018 -0.00054 -0.00036 2.10783 A9 2.06543 0.00012 -0.00002 0.00021 0.00019 2.06562 A10 2.11057 -0.00006 -0.00011 0.00014 0.00004 2.11060 A11 2.08216 0.00003 0.00006 -0.00012 -0.00006 2.08210 A12 2.09038 0.00002 0.00004 -0.00003 0.00002 2.09040 A13 2.09692 -0.00003 0.00017 -0.00039 -0.00022 2.09671 A14 2.09333 0.00002 -0.00004 0.00009 0.00005 2.09338 A15 2.09292 0.00000 -0.00013 0.00029 0.00016 2.09309 A16 2.08791 -0.00004 -0.00002 0.00003 0.00001 2.08792 A17 2.10320 0.00002 -0.00055 0.00107 0.00052 2.10372 A18 2.09188 0.00002 0.00054 -0.00106 -0.00052 2.09136 A19 2.09086 0.00007 -0.00024 0.00055 0.00031 2.09117 A20 2.12921 0.00008 0.00108 -0.00187 -0.00079 2.12842 A21 2.05959 -0.00015 -0.00094 0.00144 0.00049 2.06008 A22 2.11419 -0.00007 0.00020 -0.00053 -0.00032 2.11387 A23 2.09709 -0.00001 0.00007 -0.00017 -0.00009 2.09700 A24 2.07172 0.00008 -0.00027 0.00068 0.00041 2.07213 A25 2.06578 0.00008 0.00085 -0.00123 -0.00039 2.06538 A26 2.08831 0.00022 -0.00094 0.00188 0.00093 2.08924 A27 2.12909 -0.00030 -0.00002 -0.00068 -0.00072 2.12837 A28 2.03539 -0.00048 0.00033 -0.00176 -0.00144 2.03395 A29 2.17266 -0.00002 0.00050 -0.00071 -0.00021 2.17245 A30 2.04119 0.00049 -0.00053 0.00148 0.00095 2.04214 A31 1.94896 -0.00008 -0.00016 0.00020 0.00004 1.94901 A32 1.89779 0.00002 -0.00008 0.00012 0.00005 1.89784 A33 1.87656 -0.00002 0.00044 -0.00101 -0.00057 1.87599 A34 1.92037 -0.00002 -0.00042 0.00064 0.00022 1.92059 A35 1.93107 0.00006 0.00015 -0.00015 0.00000 1.93107 A36 1.88738 0.00005 0.00008 0.00016 0.00025 1.88762 A37 1.93214 0.00003 0.00017 -0.00044 -0.00027 1.93187 A38 1.91451 -0.00001 0.00029 -0.00057 -0.00029 1.91422 A39 1.93207 -0.00024 -0.00022 -0.00007 -0.00029 1.93179 A40 1.89907 0.00005 -0.00042 0.00115 0.00073 1.89981 A41 1.89235 0.00009 0.00004 0.00006 0.00009 1.89245 A42 1.89288 0.00010 0.00013 -0.00009 0.00004 1.89292 A43 1.96054 -0.00019 0.00027 -0.00101 -0.00074 1.95981 A44 1.91225 0.00005 0.00078 -0.00079 -0.00001 1.91224 A45 1.87618 -0.00003 -0.00039 0.00002 -0.00038 1.87580 A46 1.91290 0.00013 -0.00046 0.00154 0.00108 1.91398 A47 1.93127 0.00006 -0.00040 0.00069 0.00029 1.93156 A48 1.86813 -0.00003 0.00022 -0.00048 -0.00026 1.86787 A49 1.93354 -0.00026 -0.00056 0.00061 0.00005 1.93359 A50 1.94054 0.00004 -0.00001 -0.00003 -0.00004 1.94050 A51 1.91810 0.00012 0.00046 -0.00063 -0.00017 1.91793 A52 1.88918 0.00008 -0.00001 0.00011 0.00010 1.88928 A53 1.89309 0.00006 -0.00004 0.00013 0.00009 1.89318 A54 1.88805 -0.00002 0.00016 -0.00019 -0.00003 1.88802 D1 -0.55536 -0.00001 0.00035 -0.00072 -0.00037 -0.55573 D2 2.59569 -0.00004 0.00024 -0.00132 -0.00108 2.59461 D3 1.53122 0.00003 -0.00025 0.00056 0.00031 1.53153 D4 -1.60092 -0.00001 -0.00036 -0.00004 -0.00040 -1.60132 D5 -2.66551 0.00002 0.00038 -0.00066 -0.00028 -2.66579 D6 0.48553 -0.00001 0.00027 -0.00126 -0.00099 0.48455 D7 -3.12987 -0.00004 0.00027 -0.00143 -0.00116 -3.13103 D8 0.02530 -0.00003 0.00030 -0.00112 -0.00083 0.02447 D9 0.00250 -0.00001 0.00038 -0.00085 -0.00047 0.00202 D10 -3.12552 0.00000 0.00040 -0.00054 -0.00014 -3.12566 D11 3.10513 0.00004 -0.00058 0.00169 0.00112 3.10625 D12 -0.05697 0.00002 -0.00017 0.00077 0.00060 -0.05637 D13 -0.02725 0.00001 -0.00068 0.00111 0.00043 -0.02682 D14 3.09384 -0.00001 -0.00028 0.00019 -0.00009 3.09375 D15 0.01751 -0.00001 0.00035 -0.00064 -0.00029 0.01722 D16 -3.11857 0.00001 0.00074 -0.00100 -0.00025 -3.11882 D17 -3.13772 -0.00002 0.00032 -0.00095 -0.00063 -3.13835 D18 0.00939 0.00000 0.00072 -0.00131 -0.00059 0.00880 D19 -0.01297 0.00002 -0.00078 0.00189 0.00111 -0.01187 D20 -3.13321 0.00005 0.00076 -0.00030 0.00046 -3.13276 D21 3.12310 0.00000 -0.00117 0.00224 0.00107 3.12417 D22 0.00286 0.00004 0.00037 0.00005 0.00042 0.00328 D23 -0.01137 -0.00002 0.00048 -0.00164 -0.00116 -0.01253 D24 -3.06099 0.00001 0.00184 -0.00318 -0.00134 -3.06233 D25 3.10901 -0.00005 -0.00106 0.00056 -0.00050 3.10851 D26 0.05939 -0.00002 0.00029 -0.00098 -0.00069 0.05871 D27 0.03192 0.00000 0.00026 0.00013 0.00039 0.03231 D28 -3.08945 0.00002 -0.00014 0.00105 0.00090 -3.08855 D29 3.08517 -0.00002 -0.00094 0.00144 0.00050 3.08567 D30 -0.03620 0.00000 -0.00134 0.00236 0.00101 -0.03519 D31 -1.00828 0.00036 0.00562 -0.00161 0.00401 -1.00426 D32 2.13009 -0.00031 -0.00351 -0.00957 -0.01310 2.11699 D33 2.22371 0.00038 0.00692 -0.00309 0.00384 2.22755 D34 -0.92111 -0.00030 -0.00222 -0.01105 -0.01327 -0.93438 D35 3.12221 -0.00028 -0.00720 0.00255 -0.00464 3.11758 D36 -0.30567 -0.00023 -0.00605 -0.00131 -0.00735 -0.31302 D37 -0.01607 0.00040 0.00218 0.01070 0.01287 -0.00320 D38 2.83923 0.00046 0.00332 0.00685 0.01016 2.84939 D39 -1.44085 0.00005 -0.00566 0.01332 0.00766 -1.43320 D40 0.68138 -0.00002 -0.00634 0.01433 0.00799 0.68937 D41 2.72094 0.00004 -0.00604 0.01404 0.00800 2.72894 D42 1.96494 0.00007 -0.00688 0.01720 0.01032 1.97526 D43 -2.19601 0.00001 -0.00756 0.01821 0.01065 -2.18536 D44 -0.15645 0.00006 -0.00726 0.01793 0.01066 -0.14579 D45 -1.49938 0.00001 -0.00552 0.01221 0.00669 -1.49269 D46 0.63103 0.00009 -0.00538 0.01294 0.00756 0.63859 D47 2.65523 0.00007 -0.00492 0.01197 0.00705 2.66228 D48 1.35505 -0.00008 -0.00425 0.00786 0.00361 1.35866 D49 -2.79772 0.00000 -0.00410 0.00859 0.00449 -2.79324 D50 -0.77352 -0.00002 -0.00365 0.00761 0.00397 -0.76955 D51 -1.03168 -0.00004 0.00004 -0.00076 -0.00073 -1.03241 D52 1.06427 0.00003 -0.00019 0.00003 -0.00017 1.06411 D53 -3.13068 0.00000 0.00002 -0.00050 -0.00048 -3.13117 D54 -3.14080 0.00001 0.00052 -0.00149 -0.00096 3.14142 D55 -1.04485 0.00008 0.00029 -0.00070 -0.00040 -1.04525 D56 1.04338 0.00004 0.00051 -0.00122 -0.00072 1.04266 D57 1.05786 -0.00008 0.00059 -0.00200 -0.00141 1.05645 D58 -3.12937 -0.00001 0.00036 -0.00121 -0.00085 -3.13022 D59 -1.04114 -0.00004 0.00057 -0.00174 -0.00117 -1.04231 D60 -3.08298 0.00005 0.00215 -0.00436 -0.00221 -3.08519 D61 -0.98143 0.00000 0.00175 -0.00383 -0.00207 -0.98350 D62 1.10848 0.00007 0.00225 -0.00450 -0.00225 1.10623 D63 1.07016 0.00001 0.00130 -0.00376 -0.00246 1.06769 D64 -3.11147 -0.00004 0.00090 -0.00323 -0.00233 -3.11380 D65 -1.02156 0.00003 0.00140 -0.00390 -0.00250 -1.02407 D66 -0.98606 -0.00007 0.00155 -0.00453 -0.00299 -0.98905 D67 1.11549 -0.00012 0.00115 -0.00400 -0.00285 1.11264 D68 -3.07778 -0.00005 0.00165 -0.00468 -0.00302 -3.08081 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.031127 0.001800 NO RMS Displacement 0.006467 0.001200 NO Predicted change in Energy=-1.582425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041596 -0.079054 0.050003 2 6 0 -0.031829 -0.038958 1.553364 3 6 0 1.167999 -0.028984 2.260273 4 6 0 1.178189 -0.004574 3.647140 5 6 0 -0.015908 -0.010338 4.352304 6 6 0 -1.221960 -0.026357 3.661367 7 6 0 -1.222262 -0.021352 2.272447 8 1 0 -2.171841 0.016331 1.752073 9 6 0 -2.545718 0.067759 4.368817 10 7 0 -2.840791 -0.866361 5.315735 11 6 0 -4.125196 -0.719424 6.001035 12 6 0 -4.044472 0.291554 7.134996 13 1 0 -3.296155 -0.010892 7.868198 14 1 0 -3.772667 1.267645 6.737149 15 1 0 -5.005748 0.380538 7.640458 16 1 0 -4.875348 -0.407367 5.275355 17 1 0 -4.407906 -1.701090 6.380879 18 6 0 -2.163091 -2.151216 5.447279 19 6 0 -2.769101 -3.219393 4.544920 20 1 0 -2.282590 -4.181493 4.703910 21 1 0 -3.835303 -3.339895 4.738261 22 1 0 -2.642808 -2.936999 3.499294 23 1 0 -1.109931 -2.031895 5.215332 24 1 0 -2.227621 -2.450053 6.495033 25 8 0 -3.310491 0.978349 4.100730 26 1 0 -0.015693 0.016840 5.434806 27 1 0 2.119319 0.024210 4.179753 28 1 0 2.104223 -0.027376 1.715400 29 1 0 0.822465 0.439435 -0.363025 30 1 0 -0.011589 -1.109697 -0.308296 31 1 0 -0.943553 0.382441 -0.348395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503928 0.000000 3 C 2.520104 1.392626 0.000000 4 C 3.799056 2.418517 1.387120 0.000000 5 C 4.302927 2.799132 2.403868 1.386779 0.000000 6 C 3.799735 2.420794 2.770375 2.400290 1.390041 7 C 2.517252 1.390870 2.390304 2.766266 2.404417 8 H 2.728385 2.149929 3.378588 3.848951 3.377864 9 C 4.994431 3.775950 4.271652 3.793881 2.531070 10 N 6.015254 4.767630 5.109544 4.436111 3.104986 11 C 7.245734 6.082801 6.518276 5.846172 4.484124 12 C 8.146012 6.882235 7.143916 6.287211 4.905491 13 H 8.468824 7.108709 7.167833 6.151189 4.808485 14 H 7.775115 6.524776 6.792190 5.973078 4.629682 15 H 9.081247 7.872011 8.199345 7.371294 5.988593 16 H 7.125816 6.119527 6.764313 6.281611 4.962238 17 H 7.859750 6.724406 7.132044 6.446391 5.124783 18 C 6.158344 4.915942 5.075140 4.360359 3.223775 19 C 6.124157 5.153371 5.558694 5.169349 4.232636 20 H 6.596281 5.670314 5.926319 5.526338 4.760253 21 H 6.856024 5.958705 6.491193 6.119642 5.081603 22 H 5.179939 4.359185 4.951159 4.818816 4.024124 23 H 5.624549 4.306287 4.234736 3.435804 2.455279 24 H 7.206855 5.920724 5.943484 5.068570 3.928762 25 O 5.311513 4.274764 4.945592 4.617373 3.448923 26 H 5.385720 3.881876 3.388346 2.149782 1.082843 27 H 4.662087 3.395489 2.142952 1.081771 2.142466 28 H 2.716755 2.142221 1.083238 2.142354 3.383565 29 H 1.089047 2.152028 2.687099 4.050322 4.810353 30 H 1.091561 2.147713 3.026040 4.275786 4.788508 31 H 1.088681 2.150699 3.381283 4.540471 4.807429 6 7 8 9 10 6 C 0.000000 7 C 1.388929 0.000000 8 H 2.132956 1.083471 0.000000 9 C 1.503888 2.480775 2.643819 0.000000 10 N 2.462347 3.548983 3.731799 1.362461 0.000000 11 C 3.792515 4.776683 4.733985 2.403860 1.463190 12 C 4.487064 5.630912 5.705993 3.154060 2.469682 13 H 4.690411 5.967711 6.218666 3.579806 2.730247 14 H 4.200117 5.300910 5.383253 2.924744 2.728148 15 H 5.505977 6.579653 6.544979 4.105267 3.412643 16 H 4.012152 4.744628 4.461164 2.544549 2.086080 17 H 4.511179 5.463430 5.419905 3.262662 2.070545 18 C 2.930911 3.937136 4.284027 2.496665 1.458573 19 C 3.656473 4.217145 4.315857 3.299436 2.477107 20 H 4.413275 4.933871 5.132966 4.270558 3.417019 21 H 4.355319 4.890905 4.790478 3.662188 2.727802 22 H 3.242979 3.467578 3.463632 3.129547 2.761557 23 H 2.539595 3.565876 4.161376 2.680787 2.089121 24 H 3.862036 4.973889 5.346198 3.310794 2.067560 25 O 2.358906 2.950038 2.781761 1.218984 2.258276 26 H 2.145235 3.384935 4.267493 2.745898 2.962330 27 H 3.381630 3.847863 4.930289 4.669070 5.165874 28 H 3.853606 3.372809 4.276445 5.354589 6.174096 29 H 4.537881 3.367334 3.690328 5.820062 6.882794 30 H 4.289155 3.051304 3.190572 5.448266 6.300264 31 H 4.040150 2.666372 2.460629 4.991798 6.102572 11 12 13 14 15 11 C 0.000000 12 C 1.521335 0.000000 13 H 2.162319 1.090430 0.000000 14 H 2.148158 1.088537 1.772284 0.000000 15 H 2.161711 1.089706 1.768556 1.767319 0.000000 16 H 1.089367 2.153395 3.061679 2.481615 2.496300 17 H 1.089896 2.161344 2.510952 3.056770 2.505420 18 C 2.491290 3.514984 3.424276 3.992882 4.393234 19 C 3.195170 4.545527 4.649349 5.093773 5.248281 20 H 4.130817 5.387259 5.332349 6.003957 6.070505 21 H 2.923269 4.356089 4.601027 5.022838 4.861513 22 H 3.657023 5.060291 5.298706 5.425800 5.808508 23 H 3.381085 4.206550 3.987697 4.504781 5.184444 24 H 2.615321 3.350659 2.996140 4.033245 4.128224 25 O 2.675320 3.196434 3.895205 2.692212 3.970006 26 H 4.213159 4.381458 4.084556 4.168388 5.467890 27 H 6.547062 6.840852 6.552344 6.542315 7.929062 28 H 7.592842 8.202450 8.186652 7.837912 9.264145 29 H 8.143928 8.940317 9.215143 8.497860 9.900872 30 H 7.541999 8.580808 8.879798 8.332812 9.505005 31 H 7.186948 8.100932 8.555808 7.680651 8.962322 16 17 18 19 20 16 H 0.000000 17 H 1.764768 0.000000 18 C 3.229072 2.472532 0.000000 19 C 3.588496 2.891656 1.523976 0.000000 20 H 4.614431 3.671729 2.165387 1.089774 0.000000 21 H 3.157512 2.389927 2.170704 1.090270 1.766462 22 H 3.812828 3.598134 2.154583 1.090426 1.769074 23 H 4.101349 3.513485 1.084981 2.147662 2.501491 24 H 3.559585 2.308164 1.091447 2.165186 2.491792 25 O 2.397650 3.685484 3.594983 4.255755 5.295695 26 H 4.880740 4.810184 3.051548 4.341240 4.826908 27 H 7.093092 7.101146 4.967710 5.878007 6.110604 28 H 7.844238 8.183877 6.053725 6.476453 6.740327 29 H 8.060612 8.798799 7.027421 7.097485 7.527826 30 H 7.438184 8.026358 6.232205 5.967277 6.302031 31 H 6.907197 7.850221 6.441780 6.344317 6.938898 21 22 23 24 25 21 H 0.000000 22 H 1.766184 0.000000 23 H 3.060411 2.472592 0.000000 24 H 2.542187 3.063323 1.749778 0.000000 25 O 4.396488 4.017147 3.891835 4.319634 0.000000 26 H 5.132472 4.401489 2.332990 3.478831 3.682384 27 H 6.861972 5.648861 3.965860 5.511659 5.513571 28 H 7.442341 5.846579 5.157364 6.890510 6.001701 29 H 7.874087 6.190794 6.399975 8.042706 6.107115 30 H 6.712847 4.975951 5.706774 7.279605 5.889160 31 H 6.934845 5.358252 6.067269 7.516939 5.074664 26 27 28 29 30 26 H 0.000000 27 H 2.476588 0.000000 28 H 4.281353 2.464939 0.000000 29 H 5.873324 4.742475 2.486095 0.000000 30 H 5.852549 5.095988 3.121446 1.760241 0.000000 31 H 5.868561 5.478470 3.703531 1.766998 1.759728 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 -4.011602 -0.109384 -1.418176 2 6 0 -2.915570 -0.132464 -0.388622 3 6 0 -3.193236 0.099531 0.956178 4 6 0 -2.181339 0.090806 1.904908 5 6 0 -0.867707 -0.130739 1.519622 6 6 0 -0.573380 -0.357873 0.180221 7 6 0 -1.597053 -0.376074 -0.758335 8 1 0 -1.354221 -0.604000 -1.789350 9 6 0 0.815545 -0.702736 -0.281987 10 7 0 1.826520 0.164462 0.004718 11 6 0 3.166346 -0.224698 -0.436127 12 6 0 3.821166 -1.189424 0.541102 13 1 0 3.902103 -0.739274 1.530977 14 1 0 3.224891 -2.097103 0.615184 15 1 0 4.821080 -1.460171 0.202979 16 1 0 3.090962 -0.684560 -1.420792 17 1 0 3.757302 0.686141 -0.531086 18 6 0 1.634493 1.558375 0.388863 19 6 0 1.506500 2.478494 -0.819235 20 1 0 1.421195 3.518729 -0.505798 21 1 0 2.372492 2.389636 -1.475626 22 1 0 0.616791 2.216361 -1.392587 23 1 0 0.748872 1.645468 1.009567 24 1 0 2.486797 1.848750 1.005722 25 8 0 1.011832 -1.748010 -0.877635 26 1 0 -0.073762 -0.147033 2.255784 27 1 0 -2.417887 0.252017 2.948117 28 1 0 -4.216917 0.276163 1.263234 29 1 0 -4.955110 -0.452475 -0.996152 30 1 0 -4.166080 0.903707 -1.794057 31 1 0 -3.763771 -0.742400 -2.268526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2543455 0.3894728 0.3789127 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 893.4522743180 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= 2.62D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006089 -0.000033 -0.000128 Ang= -0.70 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) = -597.458969131 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.000016031 -0.000011932 0.000377449 2 6 0.000048698 0.000009514 0.000135203 3 6 -0.000244747 0.000044747 -0.000084207 4 6 -0.000300087 0.000050398 -0.000071174 5 6 0.000003598 -0.000185646 -0.000132483 6 6 -0.000314549 -0.000097883 -0.000039156 7 6 0.000225515 0.000045347 0.000108285 8 1 0.000057333 -0.000029977 -0.000030469 9 6 0.000938946 0.000176739 0.000129119 10 7 -0.000078771 -0.000404583 0.000558241 11 6 -0.000115081 0.000154874 -0.000016999 12 6 0.000229119 0.000047309 -0.000186253 13 1 -0.000037785 -0.000032873 0.000007912 14 1 -0.000004280 -0.000051332 -0.000073253 15 1 -0.000113710 -0.000125133 -0.000057941 16 1 0.000009131 0.000110708 0.000022191 17 1 0.000035404 -0.000002842 0.000045599 18 6 -0.000039134 -0.000160447 -0.000561918 19 6 -0.000005420 0.000362762 0.000118144 20 1 0.000109695 0.000031174 0.000082577 21 1 0.000007437 -0.000021920 0.000048841 22 1 -0.000004695 -0.000049758 -0.000006299 23 1 0.000069323 0.000011522 0.000019079 24 1 -0.000103300 0.000085684 -0.000049774 25 8 -0.000268413 -0.000108552 -0.000246829 26 1 0.000043700 0.000101567 -0.000056041 27 1 -0.000073059 0.000019489 -0.000015282 28 1 -0.000034276 0.000001396 0.000032477 29 1 0.000006173 0.000007502 0.000001632 30 1 0.000029192 -0.000011227 -0.000042769 31 1 -0.000059926 0.000033375 -0.000015902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938946 RMS 0.000175813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607098 RMS 0.000123790 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= -2.16D-05 DEPred=-1.58D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 3.5786D-01 1.1759D-01 Trust test= 1.36D+00 RLast= 3.92D-02 DXMaxT set to 2.13D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00301 0.00340 0.00399 0.00617 0.00797 Eigenvalues --- 0.00870 0.01217 0.01493 0.01738 0.02085 Eigenvalues --- 0.02093 0.02101 0.02115 0.02146 0.02160 Eigenvalues --- 0.02173 0.02628 0.04214 0.04376 0.05356 Eigenvalues --- 0.05422 0.05504 0.05524 0.05594 0.05647 Eigenvalues --- 0.05772 0.07107 0.07227 0.09394 0.09446 Eigenvalues --- 0.12740 0.12958 0.15624 0.15986 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16010 0.16035 0.16138 0.16535 Eigenvalues --- 0.21780 0.22010 0.22129 0.23313 0.23520 Eigenvalues --- 0.23732 0.24687 0.25007 0.25281 0.25460 Eigenvalues --- 0.29198 0.29659 0.31269 0.33602 0.33880 Eigenvalues --- 0.34004 0.34087 0.34094 0.34109 0.34174 Eigenvalues --- 0.34205 0.34225 0.34254 0.34298 0.34407 Eigenvalues --- 0.34421 0.34554 0.35076 0.35173 0.35189 Eigenvalues --- 0.35273 0.35806 0.37448 0.41519 0.41976 Eigenvalues --- 0.44434 0.45703 0.46473 0.46792 0.51885 Eigenvalues --- 0.55712 0.90782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.07213859D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.77914 0.14651 -0.10612 0.18048 Iteration 1 RMS(Cart)= 0.00494477 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84201 -0.00032 -0.00073 0.00005 -0.00068 2.84133 R2 2.05800 0.00001 -0.00003 0.00006 0.00003 2.05803 R3 2.06275 0.00002 -0.00006 0.00013 0.00007 2.06282 R4 2.05731 0.00007 -0.00003 0.00021 0.00018 2.05749 R5 2.63168 -0.00041 -0.00048 -0.00017 -0.00065 2.63103 R6 2.62836 -0.00038 -0.00067 0.00010 -0.00057 2.62780 R7 2.62128 -0.00019 -0.00042 0.00020 -0.00022 2.62105 R8 2.04702 -0.00004 -0.00014 0.00007 -0.00007 2.04695 R9 2.62063 -0.00032 -0.00044 -0.00002 -0.00045 2.62018 R10 2.04425 -0.00007 -0.00015 0.00003 -0.00012 2.04413 R11 2.62680 -0.00027 -0.00045 0.00012 -0.00033 2.62647 R12 2.04628 -0.00005 -0.00015 0.00005 -0.00010 2.04618 R13 2.62470 -0.00029 -0.00033 -0.00001 -0.00035 2.62435 R14 2.84194 -0.00061 -0.00119 -0.00027 -0.00146 2.84047 R15 2.04746 -0.00004 -0.00014 0.00005 -0.00009 2.04737 R16 2.57468 -0.00003 -0.00023 0.00032 0.00009 2.57477 R17 2.30355 0.00014 0.00000 0.00025 0.00024 2.30379 R18 2.76503 -0.00012 -0.00074 0.00065 -0.00009 2.76494 R19 2.75630 -0.00028 -0.00072 0.00022 -0.00050 2.75580 R20 2.87491 -0.00032 -0.00067 -0.00003 -0.00070 2.87421 R21 2.05861 0.00001 -0.00028 0.00032 0.00004 2.05865 R22 2.05961 0.00000 -0.00005 0.00006 0.00001 2.05961 R23 2.06061 -0.00001 -0.00005 0.00005 0.00000 2.06062 R24 2.05704 -0.00002 0.00003 -0.00004 -0.00001 2.05702 R25 2.05925 0.00006 -0.00002 0.00020 0.00018 2.05943 R26 2.87990 -0.00039 -0.00065 -0.00029 -0.00094 2.87895 R27 2.05032 0.00006 -0.00011 0.00027 0.00017 2.05048 R28 2.06254 -0.00007 0.00001 -0.00014 -0.00012 2.06241 R29 2.05938 0.00003 -0.00003 0.00011 0.00008 2.05946 R30 2.06031 0.00001 -0.00015 0.00015 0.00000 2.06031 R31 2.06061 0.00000 -0.00014 0.00017 0.00003 2.06063 A1 1.94042 -0.00002 -0.00011 -0.00010 -0.00022 1.94021 A2 1.93170 0.00007 0.00016 0.00019 0.00035 1.93205 A3 1.93894 -0.00002 -0.00001 0.00004 0.00003 1.93897 A4 1.87887 -0.00002 -0.00013 -0.00010 -0.00023 1.87864 A5 1.89307 0.00001 -0.00004 -0.00004 -0.00009 1.89298 A6 1.87853 0.00000 0.00013 0.00001 0.00015 1.87868 A7 2.10971 0.00003 -0.00002 0.00008 0.00006 2.10977 A8 2.10783 -0.00008 -0.00008 -0.00007 -0.00015 2.10768 A9 2.06562 0.00005 0.00010 -0.00001 0.00010 2.06571 A10 2.11060 -0.00006 -0.00020 0.00001 -0.00019 2.11042 A11 2.08210 0.00004 0.00016 -0.00002 0.00014 2.08224 A12 2.09040 0.00002 0.00004 0.00001 0.00005 2.09045 A13 2.09671 0.00006 0.00016 0.00008 0.00024 2.09695 A14 2.09338 -0.00001 0.00003 -0.00007 -0.00004 2.09334 A15 2.09309 -0.00005 -0.00019 -0.00001 -0.00020 2.09288 A16 2.08792 -0.00008 -0.00004 -0.00017 -0.00021 2.08771 A17 2.10372 -0.00001 -0.00036 0.00012 -0.00024 2.10348 A18 2.09136 0.00009 0.00038 0.00002 0.00040 2.09176 A19 2.09117 0.00002 -0.00013 0.00012 -0.00001 2.09116 A20 2.12842 0.00003 0.00064 -0.00043 0.00021 2.12863 A21 2.06008 -0.00005 -0.00063 0.00023 -0.00041 2.05967 A22 2.11387 0.00001 0.00010 -0.00002 0.00008 2.11395 A23 2.09700 -0.00006 0.00003 -0.00032 -0.00029 2.09671 A24 2.07213 0.00005 -0.00013 0.00032 0.00019 2.07232 A25 2.06538 0.00020 0.00080 -0.00024 0.00057 2.06595 A26 2.08924 -0.00005 -0.00036 0.00009 -0.00026 2.08898 A27 2.12837 -0.00015 -0.00039 0.00014 -0.00025 2.12813 A28 2.03395 -0.00030 -0.00007 -0.00098 -0.00106 2.03289 A29 2.17245 -0.00017 0.00030 -0.00113 -0.00083 2.17163 A30 2.04214 0.00046 -0.00007 0.00123 0.00115 2.04329 A31 1.94901 -0.00012 -0.00072 0.00036 -0.00036 1.94865 A32 1.89784 0.00006 -0.00031 0.00032 0.00001 1.89785 A33 1.87599 0.00005 0.00033 0.00016 0.00049 1.87648 A34 1.92059 -0.00006 -0.00025 -0.00059 -0.00083 1.91976 A35 1.93107 0.00004 0.00045 -0.00024 0.00020 1.93128 A36 1.88762 0.00004 0.00053 0.00001 0.00055 1.88817 A37 1.93187 0.00003 0.00047 -0.00031 0.00016 1.93203 A38 1.91422 -0.00007 0.00009 -0.00020 -0.00011 1.91411 A39 1.93179 -0.00022 -0.00073 -0.00037 -0.00110 1.93068 A40 1.89981 0.00006 -0.00007 0.00049 0.00042 1.90023 A41 1.89245 0.00007 0.00008 0.00007 0.00015 1.89259 A42 1.89292 0.00013 0.00016 0.00036 0.00052 1.89344 A43 1.95981 0.00004 -0.00013 0.00036 0.00023 1.96003 A44 1.91224 0.00000 0.00018 0.00041 0.00059 1.91283 A45 1.87580 -0.00008 0.00001 -0.00121 -0.00121 1.87459 A46 1.91398 0.00003 -0.00025 0.00089 0.00064 1.91462 A47 1.93156 -0.00002 -0.00028 -0.00019 -0.00047 1.93109 A48 1.86787 0.00003 0.00052 -0.00033 0.00020 1.86806 A49 1.93359 -0.00020 -0.00110 0.00002 -0.00108 1.93252 A50 1.94050 -0.00001 0.00032 -0.00039 -0.00007 1.94044 A51 1.91793 0.00011 0.00037 0.00043 0.00080 1.91873 A52 1.88928 0.00007 0.00004 0.00001 0.00005 1.88933 A53 1.89318 0.00003 0.00014 -0.00015 -0.00001 1.89317 A54 1.88802 0.00000 0.00024 0.00008 0.00032 1.88834 D1 -0.55573 0.00000 0.00054 -0.00071 -0.00017 -0.55590 D2 2.59461 -0.00002 -0.00001 -0.00130 -0.00132 2.59329 D3 1.53153 0.00000 0.00041 -0.00077 -0.00036 1.53116 D4 -1.60132 -0.00003 -0.00014 -0.00137 -0.00151 -1.60283 D5 -2.66579 0.00002 0.00068 -0.00061 0.00007 -2.66572 D6 0.48455 0.00000 0.00013 -0.00120 -0.00108 0.48347 D7 -3.13103 -0.00003 -0.00043 -0.00053 -0.00097 -3.13200 D8 0.02447 -0.00002 -0.00026 -0.00051 -0.00077 0.02370 D9 0.00202 0.00000 0.00010 0.00005 0.00015 0.00217 D10 -3.12566 0.00000 0.00027 0.00008 0.00035 -3.12531 D11 3.10625 0.00004 0.00038 0.00091 0.00128 3.10753 D12 -0.05637 0.00001 0.00028 0.00010 0.00038 -0.05599 D13 -0.02682 0.00002 -0.00016 0.00033 0.00017 -0.02665 D14 3.09375 -0.00001 -0.00025 -0.00048 -0.00073 3.09301 D15 0.01722 0.00000 0.00002 -0.00001 0.00001 0.01722 D16 -3.11882 0.00002 0.00033 0.00047 0.00080 -3.11803 D17 -3.13835 -0.00001 -0.00015 -0.00004 -0.00019 -3.13854 D18 0.00880 0.00001 0.00016 0.00044 0.00060 0.00939 D19 -0.01187 -0.00001 -0.00008 -0.00039 -0.00047 -0.01234 D20 -3.13276 0.00007 0.00102 0.00141 0.00243 -3.13033 D21 3.12417 -0.00003 -0.00039 -0.00087 -0.00126 3.12291 D22 0.00328 0.00005 0.00071 0.00093 0.00164 0.00492 D23 -0.01253 0.00002 0.00003 0.00076 0.00078 -0.01175 D24 -3.06233 0.00009 0.00159 0.00181 0.00340 -3.05893 D25 3.10851 -0.00006 -0.00108 -0.00103 -0.00211 3.10640 D26 0.05871 0.00001 0.00048 0.00002 0.00050 0.05921 D27 0.03231 -0.00003 0.00009 -0.00073 -0.00064 0.03167 D28 -3.08855 0.00001 0.00018 0.00007 0.00026 -3.08829 D29 3.08567 -0.00008 -0.00134 -0.00177 -0.00311 3.08256 D30 -0.03519 -0.00005 -0.00125 -0.00097 -0.00222 -0.03741 D31 -1.00426 -0.00011 0.00307 -0.00049 0.00258 -1.00169 D32 2.11699 0.00012 0.00667 -0.00097 0.00570 2.12269 D33 2.22755 -0.00004 0.00458 0.00054 0.00512 2.23268 D34 -0.93438 0.00018 0.00818 0.00007 0.00825 -0.92613 D35 3.11758 0.00004 0.00028 0.00049 0.00076 3.11834 D36 -0.31302 0.00006 0.00089 -0.00290 -0.00201 -0.31503 D37 -0.00320 -0.00020 -0.00341 0.00098 -0.00243 -0.00563 D38 2.84939 -0.00017 -0.00280 -0.00241 -0.00520 2.84418 D39 -1.43320 0.00001 -0.00499 0.00404 -0.00095 -1.43415 D40 0.68937 -0.00010 -0.00596 0.00375 -0.00222 0.68715 D41 2.72894 0.00000 -0.00532 0.00401 -0.00130 2.72764 D42 1.97526 0.00009 -0.00562 0.00753 0.00192 1.97718 D43 -2.18536 -0.00003 -0.00659 0.00724 0.00065 -2.18471 D44 -0.14579 0.00008 -0.00595 0.00751 0.00156 -0.14422 D45 -1.49269 -0.00001 -0.00390 0.00258 -0.00131 -1.49401 D46 0.63859 0.00006 -0.00419 0.00425 0.00007 0.63866 D47 2.66228 0.00005 -0.00347 0.00341 -0.00006 2.66222 D48 1.35866 -0.00010 -0.00328 -0.00115 -0.00444 1.35422 D49 -2.79324 -0.00003 -0.00357 0.00052 -0.00306 -2.79629 D50 -0.76955 -0.00005 -0.00286 -0.00032 -0.00318 -0.77273 D51 -1.03241 -0.00005 0.00038 -0.00248 -0.00210 -1.03451 D52 1.06411 0.00000 0.00065 -0.00220 -0.00155 1.06255 D53 -3.13117 -0.00002 0.00045 -0.00212 -0.00167 -3.13283 D54 3.14142 -0.00001 0.00140 -0.00272 -0.00131 3.14011 D55 -1.04525 0.00004 0.00168 -0.00244 -0.00076 -1.04601 D56 1.04266 0.00002 0.00148 -0.00235 -0.00088 1.04178 D57 1.05645 -0.00004 0.00062 -0.00221 -0.00159 1.05486 D58 -3.13022 0.00001 0.00089 -0.00193 -0.00103 -3.13125 D59 -1.04231 -0.00001 0.00069 -0.00184 -0.00115 -1.04346 D60 -3.08519 0.00005 -0.00059 -0.00012 -0.00071 -3.08591 D61 -0.98350 0.00000 -0.00106 -0.00036 -0.00142 -0.98492 D62 1.10623 0.00006 -0.00031 -0.00022 -0.00053 1.10570 D63 1.06769 0.00000 -0.00055 -0.00152 -0.00207 1.06563 D64 -3.11380 -0.00005 -0.00102 -0.00175 -0.00277 -3.11657 D65 -1.02407 0.00001 -0.00027 -0.00162 -0.00189 -1.02596 D66 -0.98905 -0.00004 -0.00087 -0.00155 -0.00242 -0.99147 D67 1.11264 -0.00009 -0.00133 -0.00179 -0.00312 1.10952 D68 -3.08081 -0.00003 -0.00058 -0.00166 -0.00224 -3.08305 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.019266 0.001800 NO RMS Displacement 0.004943 0.001200 NO Predicted change in Energy=-4.147636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041756 -0.072149 0.049752 2 6 0 -0.031473 -0.037285 1.552880 3 6 0 1.168275 -0.027773 2.259257 4 6 0 1.178621 -0.007029 3.646065 5 6 0 -0.014997 -0.016072 4.351533 6 6 0 -1.220997 -0.031115 3.660832 7 6 0 -1.221506 -0.022811 2.272112 8 1 0 -2.171033 0.015823 1.751812 9 6 0 -2.544066 0.063841 4.367812 10 7 0 -2.839307 -0.868062 5.316927 11 6 0 -4.124597 -0.718911 5.999986 12 6 0 -4.044470 0.294344 7.131457 13 1 0 -3.298819 -0.007960 7.867430 14 1 0 -3.769870 1.268907 6.731809 15 1 0 -5.007287 0.385666 7.633768 16 1 0 -4.873248 -0.406766 5.272759 17 1 0 -4.409044 -1.699449 6.381450 18 6 0 -2.162564 -2.153040 5.449271 19 6 0 -2.771488 -3.222359 4.551080 20 1 0 -2.284089 -4.183872 4.711200 21 1 0 -3.836982 -3.342585 4.748456 22 1 0 -2.648553 -2.942793 3.504279 23 1 0 -1.109456 -2.035488 5.215770 24 1 0 -2.226406 -2.449197 6.497759 25 8 0 -3.310558 0.971817 4.095222 26 1 0 -0.014196 0.010511 5.433998 27 1 0 2.119737 0.022201 4.178548 28 1 0 2.104363 -0.023428 1.714242 29 1 0 0.821273 0.449422 -0.361589 30 1 0 -0.009804 -1.101383 -0.312527 31 1 0 -0.944676 0.389323 -0.346755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503568 0.000000 3 C 2.519535 1.392283 0.000000 4 C 3.798293 2.417987 1.387001 0.000000 5 C 4.302230 2.798782 2.403724 1.386539 0.000000 6 C 3.798972 2.420427 2.770026 2.399784 1.389867 7 C 2.516571 1.390570 2.389821 2.765611 2.404101 8 H 2.727373 2.149445 3.377925 3.848233 3.377582 9 C 4.992563 3.774545 4.270348 3.792669 2.530384 10 N 6.016885 4.768875 5.110396 4.435865 3.103965 11 C 7.245217 6.082354 6.518069 5.845668 4.483324 12 C 8.142886 6.880018 7.142465 6.286451 4.905200 13 H 8.469278 7.109849 7.169862 6.153649 4.810934 14 H 7.768343 6.519437 6.787516 5.969706 4.627738 15 H 9.076530 7.868596 8.197186 7.370308 5.988106 16 H 7.122857 6.116928 6.762014 6.279414 4.960232 17 H 7.862042 6.726143 7.133965 6.447372 5.124643 18 C 6.163014 4.919333 5.078134 4.361242 3.222376 19 C 6.134918 5.161549 5.565929 5.173081 4.233006 20 H 6.607831 5.678332 5.933297 5.529095 4.759065 21 H 6.868574 5.968133 6.498976 6.123518 5.082402 22 H 5.193240 4.370246 4.961411 4.825564 4.027301 23 H 5.628715 4.309481 4.237918 3.437138 2.454137 24 H 7.211092 5.923418 5.945760 5.068585 3.926412 25 O 5.304786 4.270151 4.942660 4.616558 3.449977 26 H 5.384951 3.881450 3.388020 2.149378 1.082791 27 H 4.661321 3.394904 2.142768 1.081709 2.142074 28 H 2.716382 2.141967 1.083200 2.142244 3.383349 29 H 1.089063 2.151570 2.686440 4.049362 4.809319 30 H 1.091600 2.147678 3.025654 4.275560 4.788673 31 H 1.088778 2.150476 3.380803 4.539614 4.806512 6 7 8 9 10 6 C 0.000000 7 C 1.388745 0.000000 8 H 2.132869 1.083423 0.000000 9 C 1.503113 2.479643 2.642899 0.000000 10 N 2.462125 3.550018 3.733348 1.362509 0.000000 11 C 3.791517 4.775933 4.733205 2.403075 1.463143 12 C 4.485885 5.628761 5.703326 3.153106 2.469034 13 H 4.691839 5.968503 6.218782 3.580801 2.730566 14 H 4.197346 5.296375 5.378370 2.922886 2.726624 15 H 5.503991 6.576195 6.540530 4.103352 3.411704 16 H 4.009784 4.741996 4.458433 2.542733 2.086064 17 H 4.510958 5.464263 5.420738 3.262219 2.070866 18 C 2.930466 3.939265 4.286636 2.495929 1.458309 19 C 3.657951 4.222943 4.322300 3.299155 2.476658 20 H 4.413483 4.938893 5.138891 4.269494 3.416105 21 H 4.357997 4.898356 4.799393 3.663368 2.727963 22 H 3.246582 3.475773 3.471682 3.129929 2.761628 23 H 2.539249 3.567709 4.163392 2.680359 2.089378 24 H 3.860845 4.975266 5.348215 3.309523 2.066398 25 O 2.358142 2.945700 2.775610 1.219112 2.258272 26 H 2.145278 3.384705 4.267372 2.745876 2.960886 27 H 3.381032 3.847133 4.929482 4.667828 5.165326 28 H 3.853218 3.372333 4.275741 5.353218 6.175162 29 H 4.536701 3.366353 3.688952 5.817337 6.883397 30 H 4.289527 3.051541 3.190698 5.448468 6.304861 31 H 4.039044 2.665512 2.459153 4.989101 6.103109 11 12 13 14 15 11 C 0.000000 12 C 1.520965 0.000000 13 H 2.162108 1.090431 0.000000 14 H 2.147747 1.088530 1.772544 0.000000 15 H 2.160665 1.089803 1.768728 1.767723 0.000000 16 H 1.089390 2.152484 3.061076 2.480756 2.494049 17 H 1.089899 2.161165 2.510353 3.056539 2.504775 18 C 2.491905 3.515823 3.426359 3.992250 4.394258 19 C 3.193350 4.543791 4.648507 5.091544 5.245913 20 H 4.129697 5.386187 5.331952 6.001934 6.069422 21 H 2.921082 4.353046 4.597537 5.020364 4.857417 22 H 3.654163 5.058069 5.298412 5.423349 5.804734 23 H 3.382225 4.208596 3.991927 4.505020 5.186693 24 H 2.616256 3.351708 2.997616 4.032537 4.130406 25 O 2.673825 3.196298 3.897390 2.692735 3.967842 26 H 4.212813 4.382355 4.087870 4.168088 5.469066 27 H 6.546647 6.840408 6.555113 6.539181 7.928753 28 H 7.592842 8.200936 8.188794 7.832798 9.261950 29 H 8.142252 8.935617 9.214180 8.489196 9.894539 30 H 7.544907 8.581345 8.883968 8.329408 9.504197 31 H 7.184789 8.095764 8.554102 7.672122 8.955086 16 17 18 19 20 16 H 0.000000 17 H 1.765137 0.000000 18 C 3.229310 2.474141 0.000000 19 C 3.586890 2.889827 1.523476 0.000000 20 H 4.613634 3.671175 2.164208 1.089818 0.000000 21 H 3.157179 2.386174 2.170216 1.090270 1.766529 22 H 3.808966 3.594905 2.154736 1.090441 1.769116 23 H 4.101477 3.515538 1.085070 2.147749 2.499982 24 H 3.560607 2.310748 1.091381 2.164361 2.490827 25 O 2.393551 3.683635 3.593894 4.253177 5.292844 26 H 4.879601 4.810022 3.049044 4.339776 4.823661 27 H 7.091062 7.102242 4.968351 5.881330 6.112975 28 H 7.842006 8.186351 6.057422 6.484963 6.749043 29 H 8.056458 8.800138 7.031514 7.108039 7.539488 30 H 7.438481 8.032454 6.240086 5.981648 6.317590 31 H 6.902636 7.850704 6.445214 6.353761 6.949177 21 22 23 24 25 21 H 0.000000 22 H 1.766401 0.000000 23 H 3.060438 2.474110 0.000000 24 H 2.540111 3.063130 1.749922 0.000000 25 O 4.395213 4.013930 3.891575 4.318669 0.000000 26 H 5.130976 4.402914 2.330951 3.475000 3.685434 27 H 6.865062 5.655300 3.967065 5.511398 5.513331 28 H 7.451365 5.858083 5.161175 6.893617 5.998412 29 H 7.886141 6.204172 6.403861 8.046179 6.099843 30 H 6.729325 4.992173 5.713480 7.287656 5.883994 31 H 6.946491 5.369978 6.070301 7.519801 5.066345 26 27 28 29 30 26 H 0.000000 27 H 2.475876 0.000000 28 H 4.280891 2.464777 0.000000 29 H 5.871923 4.741453 2.485756 0.000000 30 H 5.853108 5.095797 3.120815 1.760140 0.000000 31 H 5.867401 5.477570 3.703338 1.767034 1.759933 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 -4.012058 -0.134895 -1.416043 2 6 0 -2.916098 -0.138020 -0.386684 3 6 0 -3.194056 0.115395 0.953828 4 6 0 -2.182031 0.123861 1.902251 5 6 0 -0.868238 -0.101654 1.520702 6 6 0 -0.573879 -0.350657 0.185382 7 6 0 -1.597525 -0.385526 -0.752458 8 1 0 -1.354838 -0.630492 -1.779541 9 6 0 0.813862 -0.704739 -0.270853 10 7 0 1.827137 0.163562 0.004387 11 6 0 3.165296 -0.236137 -0.431915 12 6 0 3.817198 -1.188760 0.558472 13 1 0 3.902212 -0.724127 1.541288 14 1 0 3.216972 -2.092529 0.646953 15 1 0 4.815299 -1.468397 0.221920 16 1 0 3.087471 -0.710849 -1.409341 17 1 0 3.759426 0.671082 -0.540748 18 6 0 1.637734 1.563368 0.366790 19 6 0 1.516082 2.465476 -0.854841 20 1 0 1.431972 3.510140 -0.555998 21 1 0 2.384572 2.365561 -1.506324 22 1 0 0.627931 2.197507 -1.427940 23 1 0 0.751202 1.662633 0.984514 24 1 0 2.489970 1.859867 0.980707 25 8 0 1.007326 -1.757163 -0.854985 26 1 0 -0.074790 -0.106719 2.257488 27 1 0 -2.418751 0.300943 2.942780 28 1 0 -4.217971 0.295098 1.258174 29 1 0 -4.954467 -0.473652 -0.988062 30 1 0 -4.169809 0.871390 -1.808592 31 1 0 -3.762693 -0.781346 -2.255898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546933 0.3894840 0.3788540 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 893.5457703287 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= 2.62D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007597 0.000087 0.000521 Ang= 0.87 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) = -597.458962712 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 -0.000017392 -0.000023027 0.000143284 2 6 -0.000018705 0.000015753 -0.000015604 3 6 -0.000015791 -0.000006014 0.000011559 4 6 -0.000092598 0.000025001 -0.000026646 5 6 0.000064381 0.000004909 -0.000036875 6 6 -0.000182725 0.000053312 0.000010582 7 6 0.000063830 0.000069009 0.000016578 8 1 0.000010291 -0.000035499 0.000007100 9 6 0.000307079 -0.000047884 -0.000110687 10 7 -0.000010712 -0.000033153 0.000348119 11 6 -0.000075214 0.000055375 -0.000075731 12 6 0.000110104 0.000006027 -0.000016260 13 1 -0.000029205 0.000014351 0.000010628 14 1 -0.000027812 -0.000018240 -0.000021386 15 1 -0.000029451 -0.000036853 -0.000029429 16 1 0.000022613 -0.000028544 0.000009170 17 1 0.000059357 -0.000035801 0.000027643 18 6 -0.000085613 -0.000099963 -0.000176988 19 6 0.000007004 0.000145441 0.000024695 20 1 0.000042349 -0.000000433 0.000028664 21 1 0.000015979 -0.000011013 0.000012606 22 1 -0.000004796 -0.000045931 0.000003103 23 1 -0.000015423 0.000036938 -0.000006162 24 1 -0.000007586 -0.000022485 0.000019067 25 8 -0.000082195 0.000013748 -0.000106147 26 1 0.000002684 -0.000003737 -0.000019540 27 1 -0.000007567 -0.000002149 0.000003841 28 1 -0.000011027 0.000007561 0.000015171 29 1 0.000001219 0.000007700 -0.000016264 30 1 0.000002194 0.000001443 -0.000025460 31 1 0.000004730 -0.000005843 -0.000008631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348119 RMS 0.000069900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186237 RMS 0.000036488 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= 6.42D-06 DEPred=-4.15D-06 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.88D-02 DXMaxT set to 1.06D-01 ITU= -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00266 0.00341 0.00391 0.00617 0.00657 Eigenvalues --- 0.00804 0.01151 0.01503 0.01771 0.02070 Eigenvalues --- 0.02092 0.02100 0.02116 0.02145 0.02167 Eigenvalues --- 0.02312 0.02577 0.04199 0.04467 0.05163 Eigenvalues --- 0.05390 0.05483 0.05505 0.05594 0.05625 Eigenvalues --- 0.05713 0.07101 0.07220 0.09432 0.09512 Eigenvalues --- 0.12697 0.12991 0.15546 0.15792 0.15994 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16009 0.16037 0.16130 0.16280 Eigenvalues --- 0.21828 0.21988 0.22182 0.23425 0.23533 Eigenvalues --- 0.24016 0.24715 0.24970 0.25157 0.26554 Eigenvalues --- 0.29114 0.29873 0.31126 0.31879 0.33879 Eigenvalues --- 0.34060 0.34085 0.34097 0.34125 0.34169 Eigenvalues --- 0.34213 0.34238 0.34270 0.34309 0.34400 Eigenvalues --- 0.34409 0.34858 0.35082 0.35189 0.35210 Eigenvalues --- 0.35232 0.35826 0.37189 0.41525 0.42020 Eigenvalues --- 0.44620 0.45806 0.46310 0.46686 0.51270 Eigenvalues --- 0.59100 0.91796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.04114481D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05329 -0.01115 -0.01684 -0.14948 0.12417 Iteration 1 RMS(Cart)= 0.00575442 RMS(Int)= 0.00001272 Iteration 2 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84133 -0.00009 -0.00047 -0.00003 -0.00051 2.84082 R2 2.05803 0.00001 0.00000 0.00006 0.00006 2.05809 R3 2.06282 0.00001 -0.00001 0.00008 0.00007 2.06289 R4 2.05749 0.00000 0.00001 0.00008 0.00008 2.05758 R5 2.63103 -0.00005 -0.00030 -0.00005 -0.00035 2.63069 R6 2.62780 -0.00007 -0.00039 0.00011 -0.00028 2.62751 R7 2.62105 -0.00006 -0.00028 0.00011 -0.00018 2.62088 R8 2.04695 -0.00002 -0.00007 0.00002 -0.00005 2.04690 R9 2.62018 -0.00009 -0.00028 -0.00007 -0.00035 2.61983 R10 2.04413 0.00000 -0.00009 0.00005 -0.00003 2.04410 R11 2.62647 -0.00002 -0.00028 0.00020 -0.00008 2.62639 R12 2.04618 -0.00002 -0.00007 -0.00001 -0.00007 2.04611 R13 2.62435 -0.00007 -0.00036 0.00000 -0.00035 2.62399 R14 2.84047 -0.00019 -0.00062 -0.00037 -0.00098 2.83949 R15 2.04737 -0.00002 -0.00004 -0.00001 -0.00005 2.04733 R16 2.57477 0.00014 -0.00019 0.00060 0.00041 2.57518 R17 2.30379 0.00009 -0.00009 0.00025 0.00016 2.30394 R18 2.76494 -0.00009 -0.00047 0.00033 -0.00014 2.76480 R19 2.75580 -0.00007 -0.00041 0.00019 -0.00023 2.75558 R20 2.87421 -0.00005 -0.00046 0.00007 -0.00039 2.87382 R21 2.05865 -0.00003 -0.00007 0.00011 0.00004 2.05869 R22 2.05961 0.00002 0.00000 0.00009 0.00009 2.05970 R23 2.06062 -0.00001 -0.00002 -0.00002 -0.00004 2.06058 R24 2.05702 -0.00001 0.00000 -0.00008 -0.00008 2.05695 R25 2.05943 0.00001 -0.00002 0.00012 0.00010 2.05953 R26 2.87895 -0.00011 -0.00050 -0.00030 -0.00079 2.87816 R27 2.05048 -0.00001 -0.00002 0.00005 0.00003 2.05051 R28 2.06241 0.00002 -0.00005 0.00003 -0.00003 2.06238 R29 2.05946 0.00002 -0.00002 0.00011 0.00009 2.05955 R30 2.06031 0.00000 0.00002 0.00004 0.00007 2.06038 R31 2.06063 -0.00001 -0.00005 0.00008 0.00002 2.06066 A1 1.94021 0.00001 -0.00003 0.00000 -0.00003 1.94018 A2 1.93205 0.00004 0.00012 0.00030 0.00043 1.93247 A3 1.93897 0.00000 -0.00015 0.00009 -0.00006 1.93891 A4 1.87864 -0.00002 0.00005 -0.00015 -0.00010 1.87854 A5 1.89298 -0.00001 0.00001 -0.00016 -0.00016 1.89283 A6 1.87868 -0.00002 0.00000 -0.00009 -0.00009 1.87859 A7 2.10977 0.00001 0.00005 0.00005 0.00010 2.10987 A8 2.10768 -0.00002 -0.00015 -0.00004 -0.00019 2.10749 A9 2.06571 0.00001 0.00011 -0.00002 0.00009 2.06581 A10 2.11042 -0.00002 -0.00011 -0.00001 -0.00013 2.11029 A11 2.08224 0.00002 0.00009 0.00004 0.00013 2.08236 A12 2.09045 0.00000 0.00002 -0.00002 0.00000 2.09045 A13 2.09695 0.00001 0.00005 0.00006 0.00011 2.09706 A14 2.09334 0.00000 0.00003 -0.00004 -0.00001 2.09333 A15 2.09288 -0.00001 -0.00008 -0.00002 -0.00010 2.09278 A16 2.08771 0.00000 -0.00003 -0.00003 -0.00007 2.08764 A17 2.10348 -0.00001 -0.00006 0.00005 -0.00001 2.10347 A18 2.09176 0.00000 0.00008 -0.00001 0.00007 2.09183 A19 2.09116 -0.00002 0.00001 -0.00005 -0.00003 2.09113 A20 2.12863 0.00001 0.00010 -0.00016 -0.00007 2.12856 A21 2.05967 0.00001 -0.00018 0.00022 0.00004 2.05972 A22 2.11395 0.00001 -0.00002 0.00005 0.00002 2.11397 A23 2.09671 0.00000 -0.00003 -0.00014 -0.00016 2.09655 A24 2.07232 -0.00001 0.00004 0.00011 0.00015 2.07247 A25 2.06595 0.00006 0.00032 0.00014 0.00047 2.06641 A26 2.08898 -0.00006 0.00008 -0.00034 -0.00025 2.08873 A27 2.12813 0.00000 -0.00039 0.00018 -0.00021 2.12791 A28 2.03289 0.00006 -0.00042 -0.00044 -0.00087 2.03203 A29 2.17163 -0.00008 0.00003 -0.00113 -0.00111 2.17052 A30 2.04329 0.00001 0.00028 0.00013 0.00039 2.04368 A31 1.94865 0.00001 -0.00044 0.00042 -0.00002 1.94863 A32 1.89785 0.00000 -0.00017 0.00030 0.00013 1.89798 A33 1.87648 -0.00004 0.00006 -0.00045 -0.00039 1.87609 A34 1.91976 -0.00001 -0.00009 -0.00021 -0.00030 1.91946 A35 1.93128 0.00002 0.00027 -0.00017 0.00010 1.93138 A36 1.88817 0.00002 0.00040 0.00009 0.00049 1.88866 A37 1.93203 0.00005 0.00023 0.00016 0.00039 1.93242 A38 1.91411 -0.00002 -0.00005 -0.00024 -0.00029 1.91382 A39 1.93068 -0.00008 -0.00054 -0.00050 -0.00104 1.92964 A40 1.90023 0.00001 0.00018 0.00045 0.00063 1.90086 A41 1.89259 0.00001 0.00007 0.00001 0.00008 1.89268 A42 1.89344 0.00003 0.00011 0.00014 0.00025 1.89369 A43 1.96003 0.00001 -0.00025 0.00030 0.00005 1.96008 A44 1.91283 -0.00003 0.00001 0.00000 0.00002 1.91285 A45 1.87459 0.00002 -0.00006 -0.00047 -0.00053 1.87406 A46 1.91462 0.00003 0.00015 0.00060 0.00074 1.91536 A47 1.93109 -0.00003 -0.00008 -0.00031 -0.00039 1.93070 A48 1.86806 0.00001 0.00026 -0.00017 0.00009 1.86815 A49 1.93252 -0.00006 -0.00065 -0.00010 -0.00076 1.93176 A50 1.94044 0.00000 0.00020 -0.00034 -0.00014 1.94029 A51 1.91873 0.00007 0.00017 0.00068 0.00086 1.91959 A52 1.88933 0.00002 0.00005 -0.00006 -0.00001 1.88933 A53 1.89317 -0.00001 0.00011 -0.00022 -0.00011 1.89306 A54 1.88834 -0.00002 0.00013 0.00003 0.00017 1.88851 D1 -0.55590 -0.00001 0.00021 -0.00075 -0.00055 -0.55645 D2 2.59329 0.00000 -0.00031 -0.00040 -0.00071 2.59258 D3 1.53116 0.00000 0.00034 -0.00075 -0.00041 1.53076 D4 -1.60283 0.00000 -0.00018 -0.00039 -0.00057 -1.60341 D5 -2.66572 0.00000 0.00032 -0.00060 -0.00029 -2.66601 D6 0.48347 0.00001 -0.00020 -0.00025 -0.00045 0.48302 D7 -3.13200 0.00000 -0.00058 0.00015 -0.00043 -3.13243 D8 0.02370 0.00000 -0.00041 0.00000 -0.00041 0.02329 D9 0.00217 0.00000 -0.00008 -0.00019 -0.00027 0.00190 D10 -3.12531 -0.00001 0.00010 -0.00034 -0.00024 -3.12556 D11 3.10753 -0.00001 0.00061 -0.00030 0.00031 3.10784 D12 -0.05599 0.00001 0.00034 0.00051 0.00085 -0.05514 D13 -0.02665 0.00000 0.00010 0.00005 0.00014 -0.02651 D14 3.09301 0.00002 -0.00017 0.00086 0.00069 3.09370 D15 0.01722 0.00000 -0.00010 0.00021 0.00011 0.01733 D16 -3.11803 -0.00001 0.00008 -0.00021 -0.00013 -3.11815 D17 -3.13854 0.00000 -0.00028 0.00036 0.00008 -3.13846 D18 0.00939 -0.00001 -0.00010 -0.00006 -0.00015 0.00924 D19 -0.01234 0.00000 0.00025 -0.00006 0.00019 -0.01215 D20 -3.13033 -0.00001 0.00074 -0.00024 0.00050 -3.12983 D21 3.12291 0.00001 0.00007 0.00035 0.00042 3.12333 D22 0.00492 0.00000 0.00056 0.00018 0.00073 0.00566 D23 -0.01175 -0.00001 -0.00023 -0.00008 -0.00031 -0.01206 D24 -3.05893 -0.00001 0.00064 -0.00023 0.00041 -3.05853 D25 3.10640 0.00001 -0.00071 0.00009 -0.00062 3.10578 D26 0.05921 0.00000 0.00016 -0.00006 0.00010 0.05931 D27 0.03167 0.00001 0.00005 0.00009 0.00015 0.03182 D28 -3.08829 -0.00001 0.00032 -0.00070 -0.00039 -3.08868 D29 3.08256 0.00001 -0.00077 0.00022 -0.00055 3.08200 D30 -0.03741 -0.00001 -0.00050 -0.00058 -0.00109 -0.03849 D31 -1.00169 0.00002 0.00189 0.00349 0.00538 -0.99631 D32 2.12269 0.00005 0.00273 0.00260 0.00533 2.12801 D33 2.23268 0.00002 0.00274 0.00336 0.00610 2.23877 D34 -0.92613 0.00004 0.00358 0.00246 0.00604 -0.92009 D35 3.11834 0.00000 0.00056 -0.00012 0.00044 3.11878 D36 -0.31503 -0.00004 0.00012 -0.00591 -0.00579 -0.32082 D37 -0.00563 -0.00003 -0.00031 0.00081 0.00050 -0.00513 D38 2.84418 -0.00007 -0.00075 -0.00499 -0.00573 2.83845 D39 -1.43415 0.00000 -0.00088 0.00509 0.00420 -1.42994 D40 0.68715 0.00000 -0.00140 0.00530 0.00391 0.69106 D41 2.72764 0.00000 -0.00099 0.00533 0.00435 2.73198 D42 1.97718 0.00006 -0.00044 0.01065 0.01021 1.98739 D43 -2.18471 0.00006 -0.00095 0.01087 0.00992 -2.17479 D44 -0.14422 0.00006 -0.00054 0.01090 0.01036 -0.13387 D45 -1.49401 0.00000 -0.00041 0.00273 0.00232 -1.49169 D46 0.63866 0.00001 -0.00038 0.00370 0.00332 0.64198 D47 2.66222 0.00002 -0.00011 0.00325 0.00314 2.66536 D48 1.35422 -0.00004 -0.00096 -0.00318 -0.00414 1.35008 D49 -2.79629 -0.00002 -0.00093 -0.00221 -0.00315 -2.79944 D50 -0.77273 -0.00002 -0.00066 -0.00267 -0.00333 -0.77606 D51 -1.03451 0.00000 -0.00001 -0.00125 -0.00126 -1.03578 D52 1.06255 0.00003 0.00033 -0.00075 -0.00042 1.06214 D53 -3.13283 0.00000 0.00011 -0.00104 -0.00094 -3.13377 D54 3.14011 0.00000 0.00056 -0.00177 -0.00121 3.13889 D55 -1.04601 0.00003 0.00090 -0.00127 -0.00037 -1.04638 D56 1.04178 0.00000 0.00067 -0.00156 -0.00089 1.04090 D57 1.05486 -0.00003 -0.00005 -0.00165 -0.00170 1.05317 D58 -3.13125 0.00000 0.00030 -0.00115 -0.00085 -3.13211 D59 -1.04346 -0.00002 0.00007 -0.00144 -0.00137 -1.04483 D60 -3.08591 0.00000 -0.00117 0.00026 -0.00091 -3.08682 D61 -0.98492 -0.00002 -0.00142 -0.00011 -0.00153 -0.98644 D62 1.10570 0.00000 -0.00101 0.00016 -0.00085 1.10485 D63 1.06563 0.00001 -0.00112 -0.00037 -0.00150 1.06413 D64 -3.11657 -0.00001 -0.00137 -0.00074 -0.00211 -3.11868 D65 -1.02596 0.00002 -0.00096 -0.00047 -0.00143 -1.02738 D66 -0.99147 0.00000 -0.00148 -0.00035 -0.00182 -0.99329 D67 1.10952 -0.00002 -0.00172 -0.00072 -0.00244 1.10709 D68 -3.08305 0.00001 -0.00131 -0.00044 -0.00176 -3.08481 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.026041 0.001800 NO RMS Displacement 0.005754 0.001200 NO Predicted change in Energy=-2.638056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042141 -0.065535 0.050095 2 6 0 -0.031396 -0.035074 1.553046 3 6 0 1.168340 -0.027798 2.259107 4 6 0 1.178799 -0.010597 3.645869 5 6 0 -0.014525 -0.021136 4.351445 6 6 0 -1.220578 -0.034340 3.660880 7 6 0 -1.221216 -0.022342 2.272374 8 1 0 -2.170704 0.017310 1.752132 9 6 0 -2.543023 0.059627 4.368054 10 7 0 -2.836356 -0.870213 5.320090 11 6 0 -4.122186 -0.720757 6.001909 12 6 0 -4.045739 0.300607 7.126046 13 1 0 -3.300123 0.005821 7.865068 14 1 0 -3.774083 1.273023 6.719328 15 1 0 -5.009662 0.392033 7.626329 16 1 0 -4.871882 -0.416082 5.272563 17 1 0 -4.402831 -1.699746 6.390247 18 6 0 -2.161006 -2.155993 5.450425 19 6 0 -2.773465 -3.224107 4.553917 20 1 0 -2.285743 -4.185759 4.712530 21 1 0 -3.838295 -3.343978 4.755239 22 1 0 -2.654103 -2.944906 3.506593 23 1 0 -1.108149 -2.039592 5.215159 24 1 0 -2.223509 -2.452164 6.498975 25 8 0 -3.311448 0.965405 4.093234 26 1 0 -0.013509 0.003152 5.433924 27 1 0 2.119960 0.016818 4.178334 28 1 0 2.104364 -0.022374 1.714044 29 1 0 0.820581 0.457605 -0.359974 30 1 0 -0.010038 -1.093574 -0.315656 31 1 0 -0.945308 0.396999 -0.344730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503299 0.000000 3 C 2.519211 1.392100 0.000000 4 C 3.797803 2.417660 1.386908 0.000000 5 C 4.301668 2.798484 2.403558 1.386352 0.000000 6 C 3.798349 2.420147 2.769826 2.399541 1.389826 7 C 2.516070 1.390419 2.389600 2.765267 2.403880 8 H 2.726642 2.149190 3.377614 3.847881 3.377427 9 C 4.991478 3.773792 4.269605 3.791892 2.529842 10 N 6.018970 4.770312 5.110468 4.434347 3.101925 11 C 7.245701 6.082524 6.517548 5.844287 4.481783 12 C 8.138301 6.876478 7.140138 6.285243 4.904346 13 H 8.467192 7.108295 7.169037 6.153263 4.810553 14 H 7.758725 6.512242 6.783308 5.968658 4.627742 15 H 9.071106 7.864497 8.194574 7.369072 5.987234 16 H 7.122041 6.116394 6.761359 6.278638 4.959673 17 H 7.866625 6.728973 7.134401 6.445109 5.121686 18 C 6.166292 4.921695 5.079199 4.360440 3.220675 19 C 6.141753 5.166633 5.569594 5.174127 4.232230 20 H 6.614250 5.682658 5.936213 5.529267 4.757404 21 H 6.877308 5.974560 6.503394 6.124816 5.081884 22 H 5.201971 4.377448 4.967576 4.829152 4.028595 23 H 5.631267 4.311445 4.238864 3.436513 2.452790 24 H 7.214043 5.925360 5.946316 5.067264 3.924461 25 O 5.300772 4.267582 4.941557 4.616821 3.451035 26 H 5.384344 3.881107 3.387800 2.149170 1.082752 27 H 4.660882 3.394579 2.142663 1.081690 2.141830 28 H 2.716261 2.141857 1.083173 2.142138 3.383131 29 H 1.089092 2.151336 2.686287 4.048989 4.808749 30 H 1.091635 2.147772 3.025534 4.275494 4.788734 31 H 1.088823 2.150227 3.380522 4.539036 4.805752 6 7 8 9 10 6 C 0.000000 7 C 1.388557 0.000000 8 H 2.132774 1.083398 0.000000 9 C 1.502594 2.479066 2.642624 0.000000 10 N 2.462195 3.551920 3.736458 1.362725 0.000000 11 C 3.790899 4.776279 4.734303 2.402548 1.463069 12 C 4.483425 5.624976 5.698681 3.150038 2.468785 13 H 4.690556 5.966646 6.216406 3.578435 2.731194 14 H 4.193292 5.288715 5.368489 2.918275 2.725923 15 H 5.501249 6.571823 6.535005 4.100141 3.411049 16 H 4.009399 4.741680 4.458433 2.543230 2.086111 17 H 4.511070 5.467470 5.426120 3.262444 2.070556 18 C 2.930578 3.941532 4.289604 2.495282 1.458189 19 C 3.658359 4.226845 4.326674 3.297053 2.476247 20 H 4.413029 4.941824 5.142274 4.267102 3.415429 21 H 4.359332 4.903773 4.806014 3.662263 2.728086 22 H 3.248106 3.481069 3.476568 3.127567 2.761583 23 H 2.539579 3.569603 4.165624 2.680144 2.089297 24 H 3.860897 4.977226 5.351038 3.309382 2.065895 25 O 2.357575 2.942829 2.771451 1.219195 2.258402 26 H 2.145252 3.384465 4.267234 2.745489 2.957058 27 H 3.380764 3.846775 4.929123 4.667037 5.162897 28 H 3.852992 3.372123 4.275422 5.352448 6.175202 29 H 4.536034 3.365790 3.688175 5.816053 6.884724 30 H 4.289547 3.051621 3.190343 5.448213 6.308693 31 H 4.038160 2.664809 2.458168 4.987670 6.105087 11 12 13 14 15 11 C 0.000000 12 C 1.520760 0.000000 13 H 2.162189 1.090411 0.000000 14 H 2.147329 1.088489 1.772896 0.000000 15 H 2.159781 1.089858 1.768808 1.767894 0.000000 16 H 1.089412 2.152104 3.060966 2.480195 2.492438 17 H 1.089948 2.161094 2.509984 3.056300 2.504333 18 C 2.492040 3.520626 3.435335 3.996284 4.397936 19 C 3.191002 4.545122 4.655483 5.090621 5.245642 20 H 4.128106 5.389817 5.341985 6.003390 6.071749 21 H 2.918231 4.352788 4.602371 5.017815 4.855207 22 H 3.650850 5.056723 5.302870 5.419128 5.801383 23 H 3.382709 4.213959 4.001309 4.510338 5.191180 24 H 2.617216 3.360281 3.011145 4.041022 4.137999 25 O 2.672728 3.190468 3.892000 2.684219 3.961748 26 H 4.210448 4.382993 4.088067 4.172140 5.469864 27 H 6.544755 6.839984 6.555106 6.540218 7.928491 28 H 7.592328 8.198649 8.188062 7.828606 9.259385 29 H 8.142054 8.930073 9.210626 8.478937 9.888229 30 H 7.547210 8.579601 8.885807 8.322249 9.501494 31 H 7.184829 8.089157 8.549793 7.659655 8.947446 16 17 18 19 20 16 H 0.000000 17 H 1.765508 0.000000 18 C 3.226109 2.473299 0.000000 19 C 3.578382 2.889743 1.523057 0.000000 20 H 4.605673 3.671111 2.163331 1.089865 0.000000 21 H 3.147778 2.386514 2.169768 1.090304 1.766590 22 H 3.798967 3.594987 2.154997 1.090454 1.769093 23 H 4.099362 3.514435 1.085083 2.147928 2.499079 24 H 3.558595 2.308116 1.091367 2.163700 2.490102 25 O 2.394635 3.683804 3.592855 4.248961 5.288675 26 H 4.879097 4.804223 3.045311 4.336701 4.819796 27 H 7.090176 7.098306 4.966486 5.881349 6.112057 28 H 7.841306 8.186820 6.058568 6.489160 6.752609 29 H 8.055616 8.803617 7.034308 7.114668 7.545885 30 H 7.438059 8.039478 6.245245 5.990696 6.326381 31 H 6.901672 7.855617 6.448217 6.360135 6.955165 21 22 23 24 25 21 H 0.000000 22 H 1.766547 0.000000 23 H 3.060498 2.475634 0.000000 24 H 2.538401 3.063096 1.749979 0.000000 25 O 4.391651 4.008339 3.891433 4.318678 0.000000 26 H 5.127659 4.402089 2.327852 3.470880 3.687789 27 H 6.865026 5.658155 3.965415 5.508808 5.514277 28 H 7.456348 5.864932 5.162094 6.894195 5.997272 29 H 7.894465 6.212958 6.406099 8.048504 6.096113 30 H 6.740464 5.002809 5.717579 7.292764 5.880222 31 H 6.955140 5.377824 6.072550 7.522488 5.061347 26 27 28 29 30 26 H 0.000000 27 H 2.475557 0.000000 28 H 4.280601 2.464651 0.000000 29 H 5.871243 4.741194 2.485967 0.000000 30 H 5.853246 5.095666 3.120552 1.760127 0.000000 31 H 5.866533 5.477090 3.703366 1.766994 1.759938 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 -4.012265 -0.158302 -1.413814 2 6 0 -2.916358 -0.144219 -0.384884 3 6 0 -3.194316 0.129169 0.951507 4 6 0 -2.182105 0.152922 1.899336 5 6 0 -0.868323 -0.076944 1.521039 6 6 0 -0.574002 -0.345497 0.189546 7 6 0 -1.597739 -0.395648 -0.747225 8 1 0 -1.355153 -0.655253 -1.770704 9 6 0 0.813434 -0.705372 -0.261340 10 7 0 1.827865 0.164283 0.006338 11 6 0 3.165236 -0.242463 -0.425595 12 6 0 3.812341 -1.191321 0.571218 13 1 0 3.898811 -0.721109 1.551229 14 1 0 3.208519 -2.092187 0.664210 15 1 0 4.809542 -1.476426 0.236410 16 1 0 3.087345 -0.722944 -1.400217 17 1 0 3.762331 0.662353 -0.538611 18 6 0 1.638883 1.569286 0.347757 19 6 0 1.521478 2.453424 -0.886835 20 1 0 1.436709 3.502150 -0.602593 21 1 0 2.392432 2.344272 -1.533587 22 1 0 0.635281 2.178093 -1.459492 23 1 0 0.751326 1.678283 0.962386 24 1 0 2.490370 1.873578 0.958869 25 8 0 1.006215 -1.763858 -0.834820 26 1 0 -0.074845 -0.070556 2.257723 27 1 0 -2.418695 0.345618 2.937097 28 1 0 -4.218292 0.312477 1.253393 29 1 0 -4.954032 -0.492331 -0.980662 30 1 0 -4.172085 0.841607 -1.821625 31 1 0 -3.761921 -0.816958 -2.243895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2547784 0.3896080 0.3788480 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 893.6465386290 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= 2.62D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006563 0.000093 0.000292 Ang= 0.75 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) = -597.458956433 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 -0.000024817 -0.000012898 -0.000056477 2 6 -0.000052962 0.000009979 -0.000076976 3 6 0.000096297 -0.000017640 0.000020534 4 6 0.000040258 0.000001424 0.000030708 5 6 0.000051336 0.000033249 0.000027857 6 6 -0.000060085 0.000086404 0.000120204 7 6 -0.000029915 0.000038580 -0.000106704 8 1 -0.000011580 -0.000016869 0.000037305 9 6 -0.000008568 -0.000043345 -0.000058285 10 7 0.000104782 0.000220801 0.000130361 11 6 -0.000011062 -0.000069539 -0.000056370 12 6 -0.000039516 -0.000002805 0.000051532 13 1 -0.000014974 0.000026358 -0.000015806 14 1 -0.000013497 0.000003135 0.000018135 15 1 0.000016532 0.000022045 -0.000000636 16 1 -0.000031942 -0.000071766 0.000011106 17 1 0.000015400 0.000004244 0.000012321 18 6 -0.000071805 -0.000020578 0.000046724 19 6 -0.000011483 -0.000079941 -0.000033416 20 1 -0.000013947 -0.000019393 -0.000013672 21 1 0.000039278 0.000010506 -0.000009385 22 1 0.000007994 -0.000025818 0.000009032 23 1 -0.000037835 0.000001504 -0.000048632 24 1 0.000049548 -0.000047741 0.000035484 25 8 -0.000046697 -0.000001481 -0.000069115 26 1 -0.000008776 -0.000045055 0.000003427 27 1 0.000028793 0.000019162 0.000011558 28 1 0.000002018 0.000009503 -0.000004549 29 1 -0.000003916 -0.000004534 -0.000015793 30 1 0.000002358 0.000006029 0.000008587 31 1 0.000038783 -0.000013517 -0.000009061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220801 RMS 0.000048168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165124 RMS 0.000040964 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= 6.28D-06 DEPred=-2.64D-06 R=-2.38D+00 Trust test=-2.38D+00 RLast= 2.60D-02 DXMaxT set to 5.32D-02 ITU= -1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00124 0.00342 0.00377 0.00506 0.00621 Eigenvalues --- 0.00828 0.01123 0.01504 0.01780 0.02058 Eigenvalues --- 0.02092 0.02113 0.02116 0.02146 0.02196 Eigenvalues --- 0.02342 0.02542 0.04219 0.04595 0.05099 Eigenvalues --- 0.05399 0.05482 0.05541 0.05607 0.05667 Eigenvalues --- 0.05835 0.07110 0.07229 0.09456 0.09616 Eigenvalues --- 0.12696 0.13027 0.15633 0.15886 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16018 0.16040 0.16164 0.16755 Eigenvalues --- 0.21844 0.22001 0.22086 0.23384 0.23542 Eigenvalues --- 0.23962 0.24846 0.25065 0.25497 0.27241 Eigenvalues --- 0.29290 0.29893 0.31239 0.33181 0.33879 Eigenvalues --- 0.34020 0.34082 0.34093 0.34140 0.34175 Eigenvalues --- 0.34211 0.34233 0.34268 0.34302 0.34398 Eigenvalues --- 0.34464 0.35067 0.35143 0.35189 0.35226 Eigenvalues --- 0.35623 0.36277 0.38964 0.41560 0.42363 Eigenvalues --- 0.44892 0.45840 0.46511 0.47260 0.55203 Eigenvalues --- 0.65500 0.90500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.31831302D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.11401 -0.95125 -0.04813 -0.04024 -0.07438 Iteration 1 RMS(Cart)= 0.01738133 RMS(Int)= 0.00014244 Iteration 2 RMS(Cart)= 0.00021632 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84082 0.00007 -0.00060 -0.00005 -0.00065 2.84017 R2 2.05809 0.00000 0.00008 0.00012 0.00020 2.05829 R3 2.06289 -0.00001 0.00011 0.00013 0.00024 2.06313 R4 2.05758 -0.00004 0.00014 0.00010 0.00024 2.05782 R5 2.63069 0.00013 -0.00042 0.00004 -0.00038 2.63031 R6 2.62751 0.00010 -0.00032 0.00015 -0.00017 2.62734 R7 2.62088 0.00006 -0.00020 0.00018 -0.00002 2.62085 R8 2.04690 0.00001 -0.00004 0.00005 0.00001 2.04691 R9 2.61983 0.00006 -0.00042 -0.00007 -0.00049 2.61933 R10 2.04410 0.00003 -0.00003 0.00014 0.00010 2.04420 R11 2.62639 0.00010 -0.00009 0.00033 0.00024 2.62664 R12 2.04611 0.00000 -0.00006 0.00002 -0.00004 2.04606 R13 2.62399 0.00014 -0.00051 0.00005 -0.00046 2.62353 R14 2.83949 0.00008 -0.00109 -0.00038 -0.00146 2.83803 R15 2.04733 -0.00001 -0.00002 0.00000 -0.00001 2.04731 R16 2.57518 0.00011 0.00044 0.00066 0.00111 2.57628 R17 2.30394 0.00004 0.00014 0.00025 0.00039 2.30434 R18 2.76480 0.00006 -0.00012 0.00059 0.00048 2.76527 R19 2.75558 0.00011 -0.00023 0.00051 0.00028 2.75586 R20 2.87382 0.00008 -0.00049 -0.00003 -0.00052 2.87330 R21 2.05869 0.00000 0.00014 0.00036 0.00050 2.05919 R22 2.05970 -0.00001 0.00013 0.00008 0.00022 2.05992 R23 2.06058 -0.00002 -0.00002 -0.00007 -0.00009 2.06048 R24 2.05695 -0.00001 -0.00010 -0.00009 -0.00018 2.05676 R25 2.05953 -0.00002 0.00014 0.00016 0.00029 2.05983 R26 2.87816 0.00012 -0.00100 -0.00023 -0.00124 2.87692 R27 2.05051 -0.00003 0.00009 0.00010 0.00020 2.05071 R28 2.06238 0.00004 -0.00008 -0.00001 -0.00009 2.06230 R29 2.05955 0.00000 0.00011 0.00015 0.00027 2.05981 R30 2.06038 -0.00003 0.00017 0.00011 0.00028 2.06065 R31 2.06066 -0.00001 0.00007 0.00013 0.00020 2.06086 A1 1.94018 0.00002 -0.00001 0.00006 0.00005 1.94023 A2 1.93247 -0.00001 0.00052 0.00024 0.00077 1.93324 A3 1.93891 0.00003 -0.00017 0.00014 -0.00003 1.93887 A4 1.87854 -0.00001 -0.00004 -0.00012 -0.00015 1.87839 A5 1.89283 -0.00002 -0.00016 -0.00025 -0.00041 1.89242 A6 1.87859 0.00000 -0.00016 -0.00009 -0.00025 1.87833 A7 2.10987 -0.00002 0.00016 0.00005 0.00021 2.11008 A8 2.10749 0.00005 -0.00030 -0.00003 -0.00032 2.10717 A9 2.06581 -0.00002 0.00013 -0.00002 0.00011 2.06592 A10 2.11029 0.00002 -0.00014 0.00001 -0.00013 2.11016 A11 2.08236 -0.00001 0.00014 0.00000 0.00013 2.08250 A12 2.09045 -0.00001 0.00000 -0.00001 0.00000 2.09044 A13 2.09706 0.00000 0.00011 0.00003 0.00014 2.09720 A14 2.09333 0.00000 -0.00001 -0.00005 -0.00006 2.09327 A15 2.09278 0.00001 -0.00010 0.00002 -0.00008 2.09270 A16 2.08764 0.00003 -0.00010 -0.00001 -0.00011 2.08753 A17 2.10347 -0.00001 0.00011 0.00018 0.00028 2.10375 A18 2.09183 -0.00002 -0.00002 -0.00016 -0.00018 2.09165 A19 2.09113 -0.00003 0.00004 -0.00005 -0.00001 2.09112 A20 2.12856 0.00003 -0.00033 -0.00017 -0.00050 2.12806 A21 2.05972 0.00000 0.00022 0.00025 0.00047 2.06019 A22 2.11397 0.00001 -0.00003 0.00004 0.00001 2.11398 A23 2.09655 0.00003 -0.00025 -0.00004 -0.00029 2.09626 A24 2.07247 -0.00005 0.00029 0.00001 0.00030 2.07277 A25 2.06641 -0.00002 0.00039 0.00024 0.00063 2.06704 A26 2.08873 -0.00001 -0.00006 0.00013 0.00007 2.08879 A27 2.12791 0.00003 -0.00033 -0.00040 -0.00073 2.12718 A28 2.03203 0.00017 -0.00134 -0.00144 -0.00285 2.02918 A29 2.17052 -0.00002 -0.00149 -0.00196 -0.00351 2.16700 A30 2.04368 -0.00015 0.00081 0.00014 0.00088 2.04456 A31 1.94863 0.00006 -0.00001 0.00059 0.00058 1.94921 A32 1.89798 0.00000 0.00018 0.00070 0.00088 1.89886 A33 1.87609 -0.00003 -0.00050 -0.00041 -0.00091 1.87519 A34 1.91946 -0.00001 -0.00036 -0.00054 -0.00090 1.91856 A35 1.93138 -0.00001 0.00010 -0.00028 -0.00018 1.93120 A36 1.88866 -0.00001 0.00062 -0.00006 0.00056 1.88922 A37 1.93242 0.00001 0.00038 0.00005 0.00042 1.93284 A38 1.91382 0.00002 -0.00042 -0.00026 -0.00068 1.91314 A39 1.92964 0.00003 -0.00129 -0.00071 -0.00200 1.92764 A40 1.90086 -0.00002 0.00092 0.00068 0.00160 1.90246 A41 1.89268 -0.00002 0.00011 0.00011 0.00022 1.89290 A42 1.89369 -0.00003 0.00034 0.00016 0.00049 1.89418 A43 1.96008 0.00001 -0.00002 0.00011 0.00008 1.96016 A44 1.91285 -0.00001 -0.00002 0.00011 0.00009 1.91293 A45 1.87406 0.00004 -0.00076 -0.00044 -0.00120 1.87286 A46 1.91536 -0.00002 0.00113 0.00069 0.00182 1.91718 A47 1.93070 -0.00002 -0.00040 -0.00038 -0.00078 1.92992 A48 1.86815 0.00001 0.00004 -0.00011 -0.00007 1.86808 A49 1.93176 0.00005 -0.00086 -0.00003 -0.00089 1.93087 A50 1.94029 -0.00002 -0.00019 -0.00048 -0.00067 1.93962 A51 1.91959 0.00002 0.00097 0.00082 0.00180 1.92139 A52 1.88933 -0.00002 0.00001 -0.00006 -0.00005 1.88928 A53 1.89306 -0.00003 -0.00012 -0.00030 -0.00041 1.89265 A54 1.88851 -0.00001 0.00020 0.00002 0.00022 1.88873 D1 -0.55645 0.00000 -0.00076 -0.00006 -0.00081 -0.55726 D2 2.59258 0.00002 -0.00116 0.00011 -0.00105 2.59153 D3 1.53076 -0.00001 -0.00046 0.00000 -0.00047 1.53029 D4 -1.60341 0.00001 -0.00086 0.00016 -0.00070 -1.60411 D5 -2.66601 0.00000 -0.00043 0.00013 -0.00031 -2.66631 D6 0.48302 0.00001 -0.00083 0.00029 -0.00054 0.48248 D7 -3.13243 0.00002 -0.00078 0.00003 -0.00075 -3.13318 D8 0.02329 0.00001 -0.00070 0.00004 -0.00065 0.02264 D9 0.00190 0.00000 -0.00039 -0.00013 -0.00052 0.00138 D10 -3.12556 0.00000 -0.00031 -0.00012 -0.00043 -3.12598 D11 3.10784 -0.00002 0.00074 -0.00018 0.00056 3.10840 D12 -0.05514 0.00000 0.00108 0.00057 0.00165 -0.05349 D13 -0.02651 -0.00001 0.00035 -0.00002 0.00033 -0.02618 D14 3.09370 0.00001 0.00069 0.00072 0.00142 3.09512 D15 0.01733 0.00001 0.00003 0.00033 0.00037 0.01770 D16 -3.11815 -0.00001 -0.00017 0.00009 -0.00009 -3.11824 D17 -3.13846 0.00001 -0.00005 0.00032 0.00027 -3.13819 D18 0.00924 0.00000 -0.00026 0.00007 -0.00018 0.00906 D19 -0.01215 -0.00001 0.00038 -0.00038 0.00000 -0.01216 D20 -3.12983 -0.00004 0.00082 -0.00045 0.00037 -3.12946 D21 3.12333 0.00001 0.00058 -0.00013 0.00045 3.12378 D22 0.00566 -0.00003 0.00103 -0.00021 0.00082 0.00648 D23 -0.01206 0.00000 -0.00042 0.00023 -0.00019 -0.01225 D24 -3.05853 -0.00003 0.00049 -0.00012 0.00037 -3.05815 D25 3.10578 0.00003 -0.00086 0.00031 -0.00056 3.10522 D26 0.05931 0.00000 0.00005 -0.00004 0.00001 0.05932 D27 0.03182 0.00001 0.00005 -0.00003 0.00002 0.03184 D28 -3.08868 -0.00002 -0.00028 -0.00077 -0.00105 -3.08972 D29 3.08200 0.00004 -0.00085 0.00028 -0.00057 3.08143 D30 -0.03849 0.00001 -0.00119 -0.00045 -0.00164 -0.04013 D31 -0.99631 0.00005 0.00577 0.00929 0.01506 -0.98125 D32 2.12801 0.00004 0.00573 0.00753 0.01325 2.14127 D33 2.23877 0.00002 0.00667 0.00896 0.01563 2.25441 D34 -0.92009 0.00001 0.00663 0.00720 0.01383 -0.90626 D35 3.11878 -0.00001 0.00128 0.00012 0.00138 3.12017 D36 -0.32082 -0.00008 -0.00661 -0.01263 -0.01922 -0.34004 D37 -0.00513 0.00000 0.00132 0.00192 0.00322 -0.00191 D38 2.83845 -0.00007 -0.00657 -0.01083 -0.01738 2.82107 D39 -1.42994 0.00000 0.00649 0.01010 0.01658 -1.41337 D40 0.69106 0.00002 0.00615 0.01027 0.01641 0.70747 D41 2.73198 0.00000 0.00670 0.01035 0.01704 2.74903 D42 1.98739 0.00005 0.01415 0.02225 0.03641 2.02380 D43 -2.17479 0.00007 0.01381 0.02243 0.03624 -2.13855 D44 -0.13387 0.00005 0.01437 0.02250 0.03688 -0.09699 D45 -1.49169 0.00000 0.00416 0.00430 0.00846 -1.48323 D46 0.64198 -0.00003 0.00557 0.00532 0.01089 0.65287 D47 2.66536 0.00000 0.00519 0.00501 0.01020 2.67556 D48 1.35008 -0.00002 -0.00411 -0.00879 -0.01290 1.33718 D49 -2.79944 -0.00005 -0.00270 -0.00776 -0.01046 -2.80990 D50 -0.77606 -0.00002 -0.00308 -0.00808 -0.01116 -0.78721 D51 -1.03578 0.00002 -0.00185 -0.00205 -0.00390 -1.03968 D52 1.06214 0.00002 -0.00074 -0.00134 -0.00208 1.06005 D53 -3.13377 0.00001 -0.00139 -0.00176 -0.00315 -3.13692 D54 3.13889 -0.00001 -0.00182 -0.00296 -0.00478 3.13411 D55 -1.04638 -0.00002 -0.00071 -0.00225 -0.00297 -1.04935 D56 1.04090 -0.00002 -0.00136 -0.00267 -0.00403 1.03687 D57 1.05317 0.00001 -0.00242 -0.00237 -0.00479 1.04838 D58 -3.13211 0.00001 -0.00131 -0.00166 -0.00297 -3.13507 D59 -1.04483 0.00000 -0.00196 -0.00207 -0.00403 -1.04886 D60 -3.08682 -0.00001 -0.00168 0.00107 -0.00061 -3.08743 D61 -0.98644 -0.00001 -0.00237 0.00066 -0.00171 -0.98815 D62 1.10485 -0.00002 -0.00161 0.00092 -0.00068 1.10417 D63 1.06413 0.00001 -0.00244 0.00037 -0.00207 1.06207 D64 -3.11868 0.00001 -0.00313 -0.00003 -0.00317 -3.12185 D65 -1.02738 0.00000 -0.00237 0.00023 -0.00214 -1.02953 D66 -0.99329 0.00003 -0.00294 0.00032 -0.00262 -0.99591 D67 1.10709 0.00003 -0.00363 -0.00009 -0.00372 1.10336 D68 -3.08481 0.00002 -0.00287 0.00017 -0.00270 -3.08751 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.086086 0.001800 NO RMS Displacement 0.017381 0.001200 NO Predicted change in Energy=-5.223099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043281 -0.049235 0.051377 2 6 0 -0.031209 -0.029308 1.554151 3 6 0 1.168827 -0.027312 2.259340 4 6 0 1.180034 -0.018931 3.646165 5 6 0 -0.012593 -0.033600 4.352335 6 6 0 -1.219150 -0.042056 3.662316 7 6 0 -1.220549 -0.021002 2.274165 8 1 0 -2.170190 0.021240 1.754419 9 6 0 -2.540117 0.048264 4.371085 10 7 0 -2.826340 -0.876626 5.330913 11 6 0 -4.113821 -0.727640 6.010252 12 6 0 -4.050733 0.320494 7.109942 13 1 0 -3.304074 0.051375 7.857580 14 1 0 -3.789941 1.285804 6.680105 15 1 0 -5.017536 0.411600 7.605039 16 1 0 -4.868600 -0.449630 5.275123 17 1 0 -4.380602 -1.701103 6.421876 18 6 0 -2.155600 -2.165916 5.451665 19 6 0 -2.780251 -3.228274 4.557844 20 1 0 -2.294384 -4.192109 4.709722 21 1 0 -3.843552 -3.344746 4.769766 22 1 0 -2.670246 -2.947854 3.509711 23 1 0 -1.103695 -2.053125 5.209990 24 1 0 -2.212562 -2.464614 6.499766 25 8 0 -3.314417 0.948195 4.092653 26 1 0 -0.011154 -0.015853 5.434920 27 1 0 2.121576 0.004399 4.178263 28 1 0 2.104570 -0.018950 1.713822 29 1 0 0.818866 0.477265 -0.355876 30 1 0 -0.011331 -1.074513 -0.322425 31 1 0 -0.946922 0.416094 -0.339409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502955 0.000000 3 C 2.518887 1.391899 0.000000 4 C 3.797357 2.417383 1.386895 0.000000 5 C 4.301097 2.798250 2.403419 1.386092 0.000000 6 C 3.797579 2.419861 2.769656 2.399350 1.389956 7 C 2.515461 1.390330 2.389430 2.764993 2.403770 8 H 2.725631 2.148930 3.377327 3.847637 3.377484 9 C 4.990348 3.773030 4.268658 3.790718 2.528919 10 N 6.025238 4.774373 5.110504 4.430017 3.096042 11 C 7.248291 6.083767 6.516607 5.840897 4.477773 12 C 8.125252 6.866276 7.133941 6.282825 4.902688 13 H 8.460479 7.102913 7.166123 6.152087 4.809137 14 H 7.730448 6.490993 6.771765 5.967225 4.629006 15 H 9.056125 7.853095 8.187809 7.366676 5.985628 16 H 7.122608 6.117406 6.761939 6.278931 4.960385 17 H 7.881896 6.738462 7.136136 6.438552 5.113029 18 C 6.172953 4.926333 5.080983 4.358421 3.216796 19 C 6.156748 5.178107 5.578933 5.178311 4.231797 20 H 6.628051 5.692847 5.945060 5.533367 4.756836 21 H 6.896786 5.988845 6.513950 6.128616 5.080766 22 H 5.221400 4.393933 4.983119 4.839614 4.033114 23 H 5.634834 4.314073 4.239648 3.434955 2.450420 24 H 7.219527 5.928586 5.946045 5.063015 3.919331 25 O 5.294064 4.263679 4.940863 4.618958 3.454475 26 H 5.383743 3.880844 3.387741 2.149089 1.082731 27 H 4.660544 3.394346 2.142662 1.081746 2.141594 28 H 2.716230 2.141765 1.083178 2.142129 3.382949 29 H 1.089199 2.151150 2.686341 4.048825 4.808281 30 H 1.091762 2.148112 3.025709 4.275899 4.789247 31 H 1.088950 2.149996 3.380311 4.538501 4.804962 6 7 8 9 10 6 C 0.000000 7 C 1.388312 0.000000 8 H 2.132734 1.083392 0.000000 9 C 1.501820 2.478534 2.642823 0.000000 10 N 2.462474 3.557298 3.745397 1.363310 0.000000 11 C 3.789716 4.777940 4.738210 2.401134 1.463320 12 C 4.476095 5.613493 5.683979 3.139651 2.469246 13 H 4.685709 5.959936 6.207670 3.569214 2.733763 14 H 4.180816 5.265152 5.337143 2.902609 2.724876 15 H 5.493505 6.559152 6.518398 4.089997 3.410647 16 H 4.010704 4.743179 4.460772 2.546962 2.087167 17 H 4.512470 5.478338 5.444037 3.263957 2.070192 18 C 2.930783 3.946072 4.295753 2.493613 1.458336 19 C 3.659371 4.234909 4.334825 3.290631 2.475886 20 H 4.413177 4.948050 5.147966 4.260966 3.414863 21 H 4.361386 4.914819 4.818954 3.656557 2.727861 22 H 3.251558 3.492085 3.485201 3.120196 2.762449 23 H 2.540280 3.572429 4.169097 2.680094 2.089564 24 H 3.860930 4.981068 5.357199 3.309552 2.065102 25 O 2.357102 2.937776 2.763302 1.219402 2.258646 26 H 2.145242 3.384233 4.267188 2.744360 2.945678 27 H 3.380652 3.846561 4.928951 4.665885 5.156227 28 H 3.852827 3.372003 4.275142 5.351512 6.175178 29 H 4.535314 3.365204 3.687243 5.814720 6.889130 30 H 4.289867 3.051945 3.189769 5.448341 6.318517 31 H 4.037055 2.663962 2.456911 4.986213 6.111946 11 12 13 14 15 11 C 0.000000 12 C 1.520487 0.000000 13 H 2.162215 1.090361 0.000000 14 H 2.146522 1.088391 1.773789 0.000000 15 H 2.158220 1.090013 1.769037 1.768255 0.000000 16 H 1.089677 2.151409 3.060692 2.479761 2.488455 17 H 1.090063 2.160810 2.508254 3.055679 2.503811 18 C 2.493048 3.538876 3.467535 4.011796 4.412628 19 C 3.184505 4.552042 4.681746 5.089240 5.247811 20 H 4.123625 5.404573 5.379186 6.010543 6.082150 21 H 2.908796 4.353542 4.621609 5.009417 4.850479 22 H 3.642247 5.054651 5.319875 5.406382 5.793739 23 H 3.384994 4.234255 4.034887 4.530518 5.208577 24 H 2.621352 3.392346 3.060271 4.072625 4.166786 25 O 2.669206 3.168628 3.870280 2.652360 3.940230 26 H 4.203513 4.386004 4.088658 4.186171 5.473207 27 H 6.540049 6.840472 6.555704 6.545781 7.929409 28 H 7.591439 8.192746 8.185605 7.817391 9.252903 29 H 8.143144 8.914932 9.200047 8.449844 9.871377 30 H 7.553380 8.573383 8.889446 8.299663 9.492908 31 H 7.187181 8.070664 8.536967 7.623170 8.926599 16 17 18 19 20 16 H 0.000000 17 H 1.766173 0.000000 18 C 3.215147 2.471435 0.000000 19 C 3.549162 2.892748 1.522403 0.000000 20 H 4.577381 3.672723 2.162221 1.090006 0.000000 21 H 3.112524 2.391538 2.168826 1.090451 1.766791 22 H 3.767036 3.600057 2.155800 1.090559 1.769031 23 H 4.092669 3.511510 1.085188 2.148746 2.498652 24 H 3.551682 2.299872 1.091321 2.162524 2.489014 25 O 2.401591 3.685216 3.589911 4.236111 5.276739 26 H 4.879394 4.786045 3.036726 4.330914 4.814578 27 H 7.090262 7.086668 4.962465 5.884061 6.115049 28 H 7.841776 8.188581 6.060527 6.499977 6.763244 29 H 8.056957 8.815763 7.039986 7.129468 7.560137 30 H 7.437478 8.060319 6.255331 6.010210 6.344623 31 H 6.903043 7.873224 6.454783 6.373822 6.967418 21 22 23 24 25 21 H 0.000000 22 H 1.766892 0.000000 23 H 3.060865 2.479026 0.000000 24 H 2.535283 3.063237 1.749980 0.000000 25 O 4.378106 3.991739 3.891485 4.319207 0.000000 26 H 5.119690 4.401571 2.322653 3.460712 3.693592 27 H 6.866542 5.667832 3.962353 5.501832 5.517980 28 H 7.468592 5.882395 5.162754 6.893777 5.996635 29 H 7.913161 6.232825 6.409211 8.052580 6.090584 30 H 6.765374 5.026381 5.723509 7.302061 5.873213 31 H 6.974099 5.394601 6.075974 7.528256 5.052854 26 27 28 29 30 26 H 0.000000 27 H 2.475507 0.000000 28 H 4.280522 2.464610 0.000000 29 H 5.870726 4.741210 2.486547 0.000000 30 H 5.853869 5.096031 3.120505 1.760216 0.000000 31 H 5.865588 5.476727 3.703597 1.766924 1.759980 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 -4.012465 -0.204505 -1.409671 2 6 0 -2.916822 -0.157116 -0.381960 3 6 0 -3.195355 0.153390 0.945967 4 6 0 -2.183002 0.206856 1.892414 5 6 0 -0.868819 -0.029592 1.520572 6 6 0 -0.573954 -0.334716 0.196967 7 6 0 -1.597593 -0.414510 -0.737488 8 1 0 -1.354628 -0.701150 -1.753630 9 6 0 0.813892 -0.703205 -0.242992 10 7 0 1.829798 0.168279 0.015982 11 6 0 3.166172 -0.250542 -0.408282 12 6 0 3.798720 -1.206645 0.590532 13 1 0 3.887619 -0.737803 1.570925 14 1 0 3.184645 -2.100827 0.679678 15 1 0 4.793845 -1.501619 0.257597 16 1 0 3.090730 -0.729396 -1.384194 17 1 0 3.771868 0.649373 -0.515623 18 6 0 1.639116 1.583157 0.313477 19 6 0 1.533086 2.429646 -0.947445 20 1 0 1.446226 3.486324 -0.694465 21 1 0 2.410623 2.301471 -1.581940 22 1 0 0.652303 2.138693 -1.520930 23 1 0 0.747724 1.710958 0.919051 24 1 0 2.486986 1.904341 0.920881 25 8 0 1.007480 -1.771105 -0.798918 26 1 0 -0.075142 -0.000455 2.256462 27 1 0 -2.419941 0.428445 2.924370 28 1 0 -4.219774 0.342330 1.242856 29 1 0 -4.952959 -0.530108 -0.967169 30 1 0 -4.176762 0.782640 -1.846129 31 1 0 -3.759647 -0.885639 -2.220813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2542774 0.3899236 0.3788255 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 893.8153295241 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= 2.62D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.011886 0.000344 0.000555 Ang= 1.36 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) = -597.458952202 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.000052807 0.000000542 -0.000411984 2 6 -0.000102340 0.000004789 -0.000077397 3 6 0.000186496 -0.000020417 0.000003192 4 6 0.000224286 -0.000060272 0.000106471 5 6 -0.000057709 0.000075289 0.000032666 6 6 0.000216402 0.000118931 0.000355079 7 6 -0.000116624 0.000000107 -0.000321991 8 1 -0.000018876 0.000032561 0.000116329 9 6 -0.000523939 0.000096729 0.000080966 10 7 0.000257718 0.000599401 -0.000260824 11 6 0.000085167 -0.000371898 -0.000027508 12 6 -0.000251532 -0.000023278 0.000133276 13 1 0.000002700 0.000064337 -0.000068735 14 1 0.000012184 0.000018495 0.000106504 15 1 0.000126116 0.000103051 0.000014156 16 1 -0.000062793 -0.000146879 0.000030142 17 1 -0.000031744 0.000111951 -0.000012330 18 6 -0.000097441 0.000195933 0.000525633 19 6 -0.000103232 -0.000496736 -0.000168707 20 1 -0.000112660 0.000004563 -0.000073029 21 1 0.000138945 0.000055410 -0.000056567 22 1 0.000036591 0.000031709 0.000064313 23 1 -0.000160265 -0.000069104 -0.000158803 24 1 0.000138344 -0.000115052 0.000049498 25 8 0.000131693 -0.000159689 -0.000100916 26 1 0.000002985 -0.000090334 0.000002737 27 1 0.000033405 0.000058804 -0.000004297 28 1 -0.000003647 0.000016256 -0.000014563 29 1 -0.000033252 -0.000051137 0.000015243 30 1 0.000022659 0.000048602 0.000098533 31 1 0.000113170 -0.000032665 0.000022911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599401 RMS 0.000166116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541410 RMS 0.000117448 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= 4.23D-06 DEPred=-5.22D-06 R=-8.10D-01 Trust test=-8.10D-01 RLast= 8.54D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00341 0.00376 0.00547 0.00622 Eigenvalues --- 0.00830 0.01135 0.01502 0.01774 0.02059 Eigenvalues --- 0.02091 0.02116 0.02129 0.02146 0.02243 Eigenvalues --- 0.02306 0.02607 0.04237 0.04744 0.04939 Eigenvalues --- 0.05402 0.05458 0.05557 0.05607 0.05684 Eigenvalues --- 0.05964 0.07120 0.07257 0.09492 0.09775 Eigenvalues --- 0.12747 0.13072 0.15706 0.15952 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16010 0.16034 0.16069 0.16191 0.17270 Eigenvalues --- 0.21894 0.21991 0.22124 0.23387 0.23535 Eigenvalues --- 0.23929 0.24970 0.25222 0.25754 0.27702 Eigenvalues --- 0.29372 0.30030 0.31271 0.33314 0.33897 Eigenvalues --- 0.34029 0.34089 0.34105 0.34139 0.34182 Eigenvalues --- 0.34214 0.34238 0.34288 0.34296 0.34401 Eigenvalues --- 0.34539 0.35072 0.35160 0.35177 0.35200 Eigenvalues --- 0.35767 0.36592 0.40856 0.41625 0.43256 Eigenvalues --- 0.45256 0.45857 0.46577 0.47662 0.56266 Eigenvalues --- 0.72559 1.03863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.95417991D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14025 -0.33585 -0.95970 0.16033 -0.00503 Iteration 1 RMS(Cart)= 0.05550886 RMS(Int)= 0.00152565 Iteration 2 RMS(Cart)= 0.00231754 RMS(Int)= 0.00011435 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00011433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84017 0.00027 -0.00105 0.00021 -0.00084 2.83934 R2 2.05829 -0.00005 0.00027 0.00036 0.00063 2.05891 R3 2.06313 -0.00008 0.00032 0.00043 0.00075 2.06388 R4 2.05782 -0.00012 0.00031 0.00044 0.00076 2.05857 R5 2.63031 0.00027 -0.00061 0.00002 -0.00059 2.62972 R6 2.62734 0.00024 -0.00033 0.00061 0.00028 2.62762 R7 2.62085 0.00018 -0.00014 0.00075 0.00061 2.62146 R8 2.04691 0.00000 -0.00002 0.00025 0.00023 2.04714 R9 2.61933 0.00023 -0.00077 -0.00002 -0.00079 2.61854 R10 2.04420 0.00003 0.00011 0.00036 0.00047 2.04468 R11 2.62664 0.00013 0.00027 0.00095 0.00122 2.62786 R12 2.04606 0.00000 -0.00009 0.00015 0.00006 2.04612 R13 2.62353 0.00038 -0.00076 0.00019 -0.00057 2.62295 R14 2.83803 0.00040 -0.00223 -0.00062 -0.00285 2.83518 R15 2.04731 -0.00004 -0.00004 0.00009 0.00006 2.04737 R16 2.57628 0.00009 0.00157 0.00232 0.00390 2.58018 R17 2.30434 -0.00018 0.00053 0.00070 0.00124 2.30557 R18 2.76527 0.00016 0.00044 0.00211 0.00255 2.76782 R19 2.75586 0.00028 0.00021 0.00168 0.00189 2.75775 R20 2.87330 0.00024 -0.00079 0.00022 -0.00057 2.87273 R21 2.05919 -0.00001 0.00060 0.00136 0.00196 2.06115 R22 2.05992 -0.00010 0.00032 0.00020 0.00052 2.06044 R23 2.06048 -0.00006 -0.00014 -0.00007 -0.00021 2.06028 R24 2.05676 -0.00002 -0.00027 -0.00029 -0.00056 2.05620 R25 2.05983 -0.00010 0.00039 0.00049 0.00087 2.06070 R26 2.87692 0.00045 -0.00190 -0.00032 -0.00222 2.87470 R27 2.05071 -0.00013 0.00022 0.00040 0.00062 2.05133 R28 2.06230 0.00007 -0.00010 -0.00008 -0.00018 2.06212 R29 2.05981 -0.00007 0.00036 0.00042 0.00078 2.06059 R30 2.06065 -0.00015 0.00037 0.00042 0.00079 2.06144 R31 2.06086 -0.00005 0.00024 0.00054 0.00078 2.06163 A1 1.94023 0.00001 0.00007 0.00006 0.00013 1.94037 A2 1.93324 -0.00012 0.00116 0.00049 0.00165 1.93489 A3 1.93887 0.00006 -0.00010 0.00022 0.00012 1.93900 A4 1.87839 0.00002 -0.00022 -0.00029 -0.00051 1.87788 A5 1.89242 -0.00001 -0.00058 -0.00046 -0.00103 1.89138 A6 1.87833 0.00005 -0.00039 -0.00007 -0.00046 1.87788 A7 2.11008 -0.00008 0.00031 0.00017 0.00048 2.11056 A8 2.10717 0.00016 -0.00050 -0.00008 -0.00058 2.10658 A9 2.06592 -0.00007 0.00019 -0.00008 0.00011 2.06602 A10 2.11016 0.00006 -0.00022 0.00008 -0.00014 2.11002 A11 2.08250 -0.00004 0.00023 -0.00002 0.00022 2.08271 A12 2.09044 -0.00002 -0.00001 -0.00007 -0.00008 2.09036 A13 2.09720 -0.00002 0.00021 0.00008 0.00029 2.09749 A14 2.09327 -0.00001 -0.00007 -0.00021 -0.00027 2.09300 A15 2.09270 0.00003 -0.00014 0.00012 -0.00001 2.09269 A16 2.08753 0.00006 -0.00015 -0.00015 -0.00030 2.08723 A17 2.10375 -0.00003 0.00035 0.00063 0.00099 2.10474 A18 2.09165 -0.00003 -0.00021 -0.00050 -0.00071 2.09093 A19 2.09112 -0.00006 -0.00004 0.00001 -0.00003 2.09108 A20 2.12806 0.00016 -0.00066 -0.00087 -0.00154 2.12653 A21 2.06019 -0.00010 0.00064 0.00077 0.00140 2.06159 A22 2.11398 0.00003 0.00001 0.00006 0.00007 2.11405 A23 2.09626 0.00010 -0.00041 -0.00026 -0.00067 2.09559 A24 2.07277 -0.00013 0.00043 0.00020 0.00063 2.07341 A25 2.06704 -0.00004 0.00100 0.00031 0.00130 2.06835 A26 2.08879 -0.00010 -0.00008 0.00018 0.00009 2.08888 A27 2.12718 0.00013 -0.00097 -0.00057 -0.00155 2.12563 A28 2.02918 0.00040 -0.00379 -0.00465 -0.00921 2.01997 A29 2.16700 0.00013 -0.00477 -0.00635 -0.01182 2.15519 A30 2.04456 -0.00054 0.00114 0.00066 0.00096 2.04552 A31 1.94921 0.00005 0.00070 0.00172 0.00241 1.95162 A32 1.89886 0.00001 0.00111 0.00216 0.00327 1.90213 A33 1.87519 0.00001 -0.00142 -0.00107 -0.00249 1.87270 A34 1.91856 0.00003 -0.00114 -0.00139 -0.00253 1.91602 A35 1.93120 -0.00005 -0.00016 -0.00127 -0.00143 1.92977 A36 1.88922 -0.00005 0.00095 -0.00012 0.00082 1.89004 A37 1.93284 -0.00004 0.00077 -0.00021 0.00055 1.93340 A38 1.91314 0.00011 -0.00099 -0.00065 -0.00165 1.91149 A39 1.92764 0.00018 -0.00294 -0.00205 -0.00500 1.92264 A40 1.90246 -0.00009 0.00227 0.00212 0.00439 1.90685 A41 1.89290 -0.00005 0.00030 0.00031 0.00060 1.89350 A42 1.89418 -0.00012 0.00068 0.00057 0.00124 1.89542 A43 1.96016 -0.00004 0.00009 0.00015 0.00023 1.96039 A44 1.91293 0.00004 0.00002 -0.00012 -0.00010 1.91283 A45 1.87286 0.00012 -0.00161 -0.00105 -0.00267 1.87019 A46 1.91718 -0.00012 0.00258 0.00198 0.00456 1.92174 A47 1.92992 -0.00001 -0.00113 -0.00068 -0.00182 1.92810 A48 1.86808 0.00002 -0.00004 -0.00037 -0.00041 1.86767 A49 1.93087 0.00021 -0.00146 0.00040 -0.00106 1.92981 A50 1.93962 -0.00003 -0.00087 -0.00148 -0.00235 1.93728 A51 1.92139 -0.00013 0.00261 0.00172 0.00433 1.92572 A52 1.88928 -0.00006 -0.00007 0.00001 -0.00006 1.88921 A53 1.89265 -0.00003 -0.00056 -0.00076 -0.00131 1.89134 A54 1.88873 0.00003 0.00034 0.00007 0.00041 1.88915 D1 -0.55726 0.00002 -0.00134 -0.00096 -0.00230 -0.55956 D2 2.59153 0.00005 -0.00157 -0.00111 -0.00268 2.58885 D3 1.53029 -0.00002 -0.00080 -0.00096 -0.00176 1.52853 D4 -1.60411 0.00000 -0.00103 -0.00110 -0.00214 -1.60625 D5 -2.66631 -0.00001 -0.00059 -0.00058 -0.00117 -2.66748 D6 0.48248 0.00002 -0.00082 -0.00072 -0.00154 0.48094 D7 -3.13318 0.00004 -0.00106 -0.00036 -0.00142 -3.13460 D8 0.02264 0.00003 -0.00096 -0.00011 -0.00107 0.02157 D9 0.00138 0.00001 -0.00084 -0.00022 -0.00106 0.00032 D10 -3.12598 0.00001 -0.00074 0.00003 -0.00071 -3.12669 D11 3.10840 -0.00005 0.00069 0.00031 0.00100 3.10939 D12 -0.05349 -0.00003 0.00250 0.00053 0.00303 -0.05046 D13 -0.02618 -0.00003 0.00047 0.00016 0.00063 -0.02555 D14 3.09512 -0.00001 0.00228 0.00038 0.00266 3.09778 D15 0.01770 0.00001 0.00050 0.00043 0.00093 0.01863 D16 -3.11824 0.00001 -0.00033 0.00097 0.00064 -3.11760 D17 -3.13819 0.00001 0.00040 0.00018 0.00058 -3.13761 D18 0.00906 0.00001 -0.00043 0.00072 0.00029 0.00935 D19 -0.01216 -0.00001 0.00023 -0.00057 -0.00035 -0.01250 D20 -3.12946 -0.00005 0.00045 0.00061 0.00106 -3.12839 D21 3.12378 -0.00002 0.00105 -0.00111 -0.00006 3.12372 D22 0.00648 -0.00006 0.00128 0.00007 0.00135 0.00783 D23 -0.01225 0.00000 -0.00060 0.00052 -0.00008 -0.01233 D24 -3.05815 -0.00002 0.00022 0.00165 0.00187 -3.05628 D25 3.10522 0.00004 -0.00081 -0.00064 -0.00145 3.10377 D26 0.05932 0.00002 0.00001 0.00049 0.00050 0.05981 D27 0.03184 0.00002 0.00024 -0.00032 -0.00007 0.03177 D28 -3.08972 0.00000 -0.00154 -0.00053 -0.00207 -3.09179 D29 3.08143 0.00006 -0.00061 -0.00149 -0.00210 3.07933 D30 -0.04013 0.00004 -0.00239 -0.00171 -0.00410 -0.04423 D31 -0.98125 0.00005 0.02112 0.02422 0.04534 -0.93591 D32 2.14127 0.00003 0.01845 0.01905 0.03750 2.17877 D33 2.25441 0.00002 0.02195 0.02538 0.04733 2.30174 D34 -0.90626 0.00000 0.01928 0.02020 0.03949 -0.86678 D35 3.12017 -0.00003 0.00179 -0.00050 0.00108 3.12125 D36 -0.34004 -0.00018 -0.02630 -0.03804 -0.06412 -0.40417 D37 -0.00191 -0.00001 0.00451 0.00478 0.00908 0.00717 D38 2.82107 -0.00016 -0.02357 -0.03276 -0.05612 2.76494 D39 -1.41337 -0.00001 0.02247 0.03501 0.05741 -1.35595 D40 0.70747 0.00006 0.02224 0.03583 0.05801 0.76547 D41 2.74903 0.00001 0.02317 0.03624 0.05935 2.80837 D42 2.02380 0.00002 0.04949 0.07109 0.12064 2.14444 D43 -2.13855 0.00009 0.04926 0.07191 0.12123 -2.01732 D44 -0.09699 0.00004 0.05019 0.07232 0.12257 0.02558 D45 -1.48323 0.00002 0.01175 0.01717 0.02892 -1.45431 D46 0.65287 -0.00013 0.01512 0.01972 0.03483 0.68770 D47 2.67556 -0.00002 0.01420 0.01864 0.03283 2.70839 D48 1.33718 0.00003 -0.01733 -0.02157 -0.03890 1.29828 D49 -2.80990 -0.00012 -0.01396 -0.01903 -0.03299 -2.84289 D50 -0.78721 -0.00001 -0.01488 -0.02010 -0.03498 -0.82220 D51 -1.03968 0.00005 -0.00514 -0.00729 -0.01244 -1.05211 D52 1.06005 -0.00001 -0.00247 -0.00521 -0.00769 1.05236 D53 -3.13692 0.00002 -0.00409 -0.00619 -0.01028 3.13599 D54 3.13411 -0.00001 -0.00623 -0.01020 -0.01643 3.11768 D55 -1.04935 -0.00007 -0.00356 -0.00812 -0.01169 -1.06103 D56 1.03687 -0.00004 -0.00518 -0.00911 -0.01428 1.02259 D57 1.04838 0.00006 -0.00658 -0.00836 -0.01495 1.03344 D58 -3.13507 0.00000 -0.00391 -0.00628 -0.01020 3.13791 D59 -1.04886 0.00003 -0.00553 -0.00726 -0.01279 -1.06165 D60 -3.08743 -0.00005 -0.00133 0.00086 -0.00047 -3.08789 D61 -0.98815 0.00000 -0.00297 0.00017 -0.00279 -0.99095 D62 1.10417 -0.00007 -0.00139 0.00044 -0.00095 1.10322 D63 1.06207 0.00001 -0.00325 -0.00050 -0.00376 1.05831 D64 -3.12185 0.00006 -0.00489 -0.00120 -0.00609 -3.12793 D65 -1.02953 -0.00001 -0.00331 -0.00093 -0.00424 -1.03377 D66 -0.99591 0.00006 -0.00410 -0.00085 -0.00495 -1.00086 D67 1.10336 0.00011 -0.00574 -0.00154 -0.00728 1.09609 D68 -3.08751 0.00005 -0.00416 -0.00127 -0.00543 -3.09294 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.276647 0.001800 NO RMS Displacement 0.055592 0.001200 NO Predicted change in Energy=-1.522526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046152 -0.001396 0.055990 2 6 0 -0.030108 -0.011451 1.558382 3 6 0 1.171193 -0.022425 2.260717 4 6 0 1.185231 -0.040024 3.647753 5 6 0 -0.005368 -0.069255 4.356070 6 6 0 -1.213880 -0.065712 3.668133 7 6 0 -1.218082 -0.018157 2.280946 8 1 0 -2.168568 0.031125 1.763306 9 6 0 -2.530983 0.012222 4.382346 10 7 0 -2.793647 -0.897411 5.366122 11 6 0 -4.085145 -0.749312 6.040919 12 6 0 -4.065667 0.381821 7.056359 13 1 0 -3.315650 0.197771 7.825937 14 1 0 -3.839850 1.319218 6.552136 15 1 0 -5.040088 0.471674 7.537575 16 1 0 -4.856587 -0.560880 5.293235 17 1 0 -4.306525 -1.698703 6.529271 18 6 0 -2.140607 -2.199524 5.453900 19 6 0 -2.806122 -3.240660 4.566628 20 1 0 -2.330746 -4.213590 4.694847 21 1 0 -3.864500 -3.342922 4.810297 22 1 0 -2.723486 -2.953301 3.517432 23 1 0 -1.092351 -2.099620 5.190223 24 1 0 -2.178639 -2.508808 6.499686 25 8 0 -3.323128 0.894360 4.094462 26 1 0 -0.002511 -0.070825 5.438827 27 1 0 2.128203 -0.025870 4.178148 28 1 0 2.105965 -0.003336 1.713565 29 1 0 0.813439 0.536046 -0.343178 30 1 0 -0.012541 -1.018632 -0.340127 31 1 0 -0.952070 0.469909 -0.323311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502512 0.000000 3 C 2.518570 1.391588 0.000000 4 C 3.797178 2.417299 1.387219 0.000000 5 C 4.300809 2.798394 2.403538 1.385674 0.000000 6 C 3.796749 2.419775 2.769706 2.399335 1.390601 7 C 2.514783 1.390478 2.389365 2.764879 2.404043 8 H 2.724084 2.148678 3.377024 3.847619 3.378155 9 C 4.989181 3.772229 4.267156 3.788483 2.527066 10 N 6.045583 4.787584 5.111663 4.418074 3.079050 11 C 7.258941 6.089410 6.515166 5.831569 4.466070 12 C 8.081369 6.831409 7.112405 6.274431 4.897046 13 H 8.432163 7.079605 7.152058 6.145868 4.803046 14 H 7.637806 6.420467 6.732521 5.961075 4.631826 15 H 9.007625 7.815629 8.165132 7.358474 5.980216 16 H 7.133165 6.127471 6.769065 6.283507 4.965310 17 H 7.933158 6.770842 7.143939 6.419793 5.087028 18 C 6.193217 4.941349 5.089617 4.357385 3.209754 19 C 6.201300 5.213789 5.611890 5.198010 4.236316 20 H 6.669404 5.726109 5.979502 5.556722 4.764207 21 H 6.953345 6.031270 6.548608 6.144951 5.080956 22 H 5.278584 4.443720 5.033676 4.876704 4.050827 23 H 5.644238 4.321930 4.245042 3.436354 2.449434 24 H 7.235733 5.938810 5.947465 5.054111 3.907636 25 O 5.277330 4.253961 4.939843 4.625789 3.464755 26 H 5.383462 3.880997 3.388261 2.149332 1.082762 27 H 4.660537 3.394360 2.142993 1.081996 2.141416 28 H 2.716462 2.141717 1.083300 2.142471 3.383032 29 H 1.089530 2.151105 2.687033 4.049397 4.808301 30 H 1.092157 2.149200 3.026226 4.277326 4.791204 31 H 1.089351 2.149998 3.380509 4.538440 4.804534 6 7 8 9 10 6 C 0.000000 7 C 1.388008 0.000000 8 H 2.132879 1.083422 0.000000 9 C 1.500311 2.478006 2.644064 0.000000 10 N 2.463849 3.574045 3.772689 1.365372 0.000000 11 C 3.787029 4.784562 4.751876 2.397127 1.464668 12 C 4.451185 5.574342 5.633683 3.105190 2.472119 13 H 4.666283 5.932397 6.172444 3.536729 2.742736 14 H 4.138988 5.187032 5.233093 2.851203 2.722979 15 H 5.468202 6.517654 6.463892 4.057360 3.411173 16 H 4.019386 4.754698 4.476194 2.562537 2.091480 17 H 4.518542 5.514615 5.502508 3.269419 2.069731 18 C 2.932735 3.959425 4.312431 2.488461 1.459336 19 C 3.663717 4.258021 4.355418 3.269695 2.475916 20 H 4.416608 4.966548 5.161186 4.242080 3.414957 21 H 4.366969 4.945220 4.852271 3.635711 2.726937 22 H 3.261869 3.522813 3.505951 3.095071 2.765729 23 H 2.543287 3.579411 4.176371 2.679964 2.090611 24 H 3.862275 4.992372 5.374445 3.311022 2.063929 25 O 2.356358 2.924508 2.740889 1.220057 2.260069 26 H 2.145414 3.384169 4.267511 2.741573 2.911867 27 H 3.381009 3.846694 4.929193 4.663814 5.137653 28 H 3.852999 3.372155 4.274961 5.350133 6.176305 29 H 4.534617 3.364557 3.685727 5.812927 6.903765 30 H 4.291552 3.053573 3.189807 5.450409 6.349057 31 H 4.035723 2.662917 2.454866 4.984541 6.134380 11 12 13 14 15 11 C 0.000000 12 C 1.520184 0.000000 13 H 2.162262 1.090252 0.000000 14 H 2.144837 1.088093 1.776232 0.000000 15 H 2.154692 1.090476 1.769707 1.769178 0.000000 16 H 1.090716 2.150081 3.060166 2.480595 2.477277 17 H 1.090339 2.159725 2.501956 3.053875 2.503063 18 C 2.495784 3.596814 3.571317 4.058952 4.459147 19 C 3.164846 4.572481 4.765031 5.079697 5.253433 20 H 4.109873 5.450183 5.498533 6.028174 6.113374 21 H 2.879224 4.354190 4.683143 4.976963 4.834376 22 H 3.616583 5.044650 5.370580 5.358182 5.767031 23 H 3.391731 4.298910 4.143435 4.592604 5.263672 24 H 2.634589 3.496641 3.221383 4.173267 4.260091 25 O 2.659139 3.096271 3.795945 2.547090 3.870612 26 H 4.182196 4.396650 4.092350 4.230467 5.484180 27 H 6.526790 6.842100 6.556822 6.562221 7.932068 28 H 7.590278 8.172077 8.172848 7.779051 9.230970 29 H 8.148924 8.864683 9.159598 8.355346 9.817035 30 H 7.574721 8.549685 8.892399 8.222964 9.463373 31 H 7.197645 8.010105 8.489453 7.505489 8.860329 16 17 18 19 20 16 H 0.000000 17 H 1.767765 0.000000 18 C 3.176085 2.469503 0.000000 19 C 3.451606 2.912183 1.521226 0.000000 20 H 4.481097 3.686933 2.160736 1.090420 0.000000 21 H 2.992862 2.419445 2.166423 1.090869 1.767425 22 H 3.664325 3.626459 2.158202 1.090970 1.768863 23 H 4.067899 3.504954 1.085517 2.151245 2.499578 24 H 3.524394 2.277070 1.091225 2.160105 2.487340 25 O 2.430283 3.690439 3.580299 4.193880 5.237981 26 H 4.880923 4.729016 3.017124 4.320743 4.810061 27 H 7.093444 7.052083 4.957323 5.901979 6.138909 28 H 7.848696 8.196666 6.070150 6.538260 6.804314 29 H 8.069795 8.856562 7.058034 7.174324 7.604383 30 H 7.443728 8.129541 6.284419 6.067763 6.397874 31 H 6.917613 7.931780 6.474153 6.412281 7.001273 21 22 23 24 25 21 H 0.000000 22 H 1.767828 0.000000 23 H 3.061854 2.487489 0.000000 24 H 2.528222 3.064028 1.749900 0.000000 25 O 4.331288 3.936627 3.891141 4.321633 0.000000 26 H 5.100649 4.405012 2.316369 3.435799 3.710175 27 H 6.878585 5.704847 3.961906 5.486657 5.529090 28 H 7.509263 5.939683 5.168248 6.895084 5.995797 29 H 7.967923 6.292034 6.418512 8.065262 6.077189 30 H 6.838624 5.096364 5.737534 7.327731 5.855349 31 H 7.026653 5.441286 6.084506 7.545231 5.031779 26 27 28 29 30 26 H 0.000000 27 H 2.476141 0.000000 28 H 4.281099 2.464786 0.000000 29 H 5.870745 4.742018 2.488322 0.000000 30 H 5.856172 5.097369 3.120344 1.760477 0.000000 31 H 5.864836 5.476953 3.704646 1.766859 1.760328 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 -4.012754 -0.308821 -1.397986 2 6 0 -2.918246 -0.186487 -0.375914 3 6 0 -3.199645 0.202504 0.930232 4 6 0 -2.187546 0.323212 1.871221 5 6 0 -0.871450 0.077407 1.514058 6 6 0 -0.573682 -0.305385 0.210764 7 6 0 -1.596445 -0.452157 -0.716047 8 1 0 -1.351277 -0.796137 -1.713731 9 6 0 0.816517 -0.688095 -0.203741 10 7 0 1.835844 0.183793 0.051258 11 6 0 3.170657 -0.262084 -0.354602 12 6 0 3.752235 -1.268703 0.624910 13 1 0 3.843537 -0.831979 1.619690 14 1 0 3.106027 -2.142709 0.674668 15 1 0 4.741761 -1.586127 0.294428 16 1 0 3.109101 -0.707279 -1.348419 17 1 0 3.803860 0.623495 -0.414961 18 6 0 1.640486 1.617500 0.240948 19 6 0 1.570645 2.370720 -1.078865 20 1 0 1.479052 3.443062 -0.903622 21 1 0 2.467211 2.197562 -1.675675 22 1 0 0.706336 2.041959 -1.657744 23 1 0 0.736268 1.788715 0.816639 24 1 0 2.475566 1.979221 0.843087 25 8 0 1.013622 -1.771292 -0.729453 26 1 0 -0.077621 0.157751 2.246011 27 1 0 -2.426845 0.605204 2.888045 28 1 0 -4.225843 0.399843 1.215739 29 1 0 -4.949668 -0.618606 -0.936140 30 1 0 -4.189868 0.647669 -1.894540 31 1 0 -3.752118 -1.035528 -2.166523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2516372 0.3907891 0.3787198 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 894.1661129083 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= 2.62D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999693 0.024695 0.001305 0.001769 Ang= 2.84 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) = -597.458926234 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 -0.000091849 0.000069865 -0.001143114 2 6 -0.000263325 -0.000107313 0.000104946 3 6 0.000241973 0.000072912 0.000010778 4 6 0.000599746 -0.000206360 0.000183275 5 6 -0.000473301 0.000095335 -0.000150083 6 6 0.000985925 0.000076116 0.000826117 7 6 -0.000109332 -0.000099383 -0.000666161 8 1 -0.000009715 0.000164574 0.000300853 9 6 -0.001627517 0.000825994 0.000368963 10 7 0.000304581 0.001404626 -0.001208334 11 6 0.000365091 -0.001106498 0.000142178 12 6 -0.000599218 -0.000125155 0.000125820 13 1 0.000016022 0.000132892 -0.000236508 14 1 -0.000024792 0.000086520 0.000706948 15 1 0.000431908 0.000231424 -0.000024840 16 1 -0.000043155 -0.000280406 0.000123870 17 1 -0.000082694 0.000408653 -0.000112580 18 6 -0.000224469 0.000803078 0.001563349 19 6 -0.000398493 -0.001372052 -0.000502467 20 1 -0.000292506 0.000177923 -0.000113947 21 1 0.000420468 0.000064361 -0.000219651 22 1 0.000106017 0.000215260 0.000318949 23 1 -0.000505222 -0.000158194 -0.000402552 24 1 0.000292798 -0.000298019 -0.000003088 25 8 0.000878572 -0.001091268 -0.000420710 26 1 0.000083468 -0.000075422 -0.000087847 27 1 -0.000117005 0.000116347 -0.000120033 28 1 -0.000068106 0.000040036 0.000017030 29 1 -0.000145127 -0.000184787 0.000127970 30 1 0.000073975 0.000250479 0.000332597 31 1 0.000275281 -0.000131540 0.000158273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627517 RMS 0.000501854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707161 RMS 0.000341434 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= 2.60D-05 DEPred=-1.52D-05 R=-1.71D+00 Trust test=-1.71D+00 RLast= 2.80D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00344 0.00375 0.00486 0.00624 Eigenvalues --- 0.00836 0.01190 0.01506 0.01769 0.02063 Eigenvalues --- 0.02091 0.02116 0.02134 0.02149 0.02233 Eigenvalues --- 0.02303 0.02698 0.04261 0.04802 0.05088 Eigenvalues --- 0.05389 0.05478 0.05589 0.05598 0.05737 Eigenvalues --- 0.05963 0.07119 0.07230 0.09467 0.09707 Eigenvalues --- 0.12814 0.13050 0.15640 0.15945 0.15988 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16010 Eigenvalues --- 0.16015 0.16062 0.16200 0.16524 0.17347 Eigenvalues --- 0.21633 0.22001 0.22326 0.23381 0.23532 Eigenvalues --- 0.23975 0.24828 0.25082 0.25812 0.27766 Eigenvalues --- 0.29286 0.29759 0.31264 0.33394 0.33896 Eigenvalues --- 0.33908 0.34064 0.34095 0.34118 0.34152 Eigenvalues --- 0.34212 0.34217 0.34251 0.34308 0.34415 Eigenvalues --- 0.34530 0.35072 0.35174 0.35189 0.35245 Eigenvalues --- 0.35711 0.36974 0.41075 0.41709 0.42504 Eigenvalues --- 0.45235 0.45850 0.46671 0.46863 0.53095 Eigenvalues --- 0.68409 1.04693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.38895839D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35113 -1.56169 3.34276 -1.06572 -0.06648 Iteration 1 RMS(Cart)= 0.06340643 RMS(Int)= 0.00198350 Iteration 2 RMS(Cart)= 0.00302987 RMS(Int)= 0.00007943 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00007936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83934 0.00051 0.00136 -0.00008 0.00128 2.84062 R2 2.05891 -0.00025 -0.00079 0.00021 -0.00058 2.05834 R3 2.06388 -0.00036 -0.00093 0.00018 -0.00076 2.06312 R4 2.05857 -0.00034 -0.00092 0.00016 -0.00075 2.05782 R5 2.62972 0.00031 0.00079 0.00021 0.00099 2.63071 R6 2.62762 0.00022 -0.00017 0.00016 0.00000 2.62762 R7 2.62146 0.00015 -0.00056 0.00014 -0.00042 2.62105 R8 2.04714 -0.00007 -0.00024 0.00009 -0.00014 2.04700 R9 2.61854 0.00039 0.00117 0.00000 0.00116 2.61971 R10 2.04468 -0.00016 -0.00059 0.00015 -0.00044 2.04424 R11 2.62786 -0.00013 -0.00144 0.00045 -0.00099 2.62686 R12 2.04612 -0.00008 -0.00004 0.00004 0.00000 2.04613 R13 2.62295 0.00058 0.00097 0.00004 0.00102 2.62397 R14 2.83518 0.00092 0.00387 -0.00038 0.00350 2.83867 R15 2.04737 -0.00013 -0.00007 0.00008 0.00001 2.04738 R16 2.58018 0.00003 -0.00451 0.00084 -0.00366 2.57652 R17 2.30557 -0.00126 -0.00147 0.00031 -0.00117 2.30441 R18 2.76782 0.00022 -0.00287 0.00058 -0.00229 2.76554 R19 2.75775 0.00027 -0.00213 0.00042 -0.00171 2.75604 R20 2.87273 0.00061 0.00103 0.00022 0.00125 2.87398 R21 2.06115 -0.00010 -0.00233 0.00031 -0.00202 2.05913 R22 2.06044 -0.00039 -0.00071 0.00016 -0.00055 2.05989 R23 2.06028 -0.00018 0.00030 0.00000 0.00030 2.06058 R24 2.05620 -0.00026 0.00069 -0.00013 0.00056 2.05676 R25 2.06070 -0.00038 -0.00109 0.00021 -0.00087 2.05983 R26 2.87470 0.00102 0.00321 -0.00025 0.00296 2.87766 R27 2.05133 -0.00041 -0.00080 0.00016 -0.00064 2.05069 R28 2.06212 0.00007 0.00027 0.00008 0.00035 2.06247 R29 2.06059 -0.00030 -0.00099 0.00025 -0.00074 2.05985 R30 2.06144 -0.00046 -0.00105 0.00021 -0.00084 2.06060 R31 2.06163 -0.00024 -0.00091 0.00012 -0.00079 2.06084 A1 1.94037 -0.00002 -0.00024 0.00018 -0.00007 1.94030 A2 1.93489 -0.00032 -0.00226 0.00048 -0.00177 1.93312 A3 1.93900 0.00004 -0.00008 0.00007 0.00000 1.93900 A4 1.87788 0.00008 0.00054 -0.00014 0.00040 1.87828 A5 1.89138 0.00007 0.00139 -0.00030 0.00109 1.89248 A6 1.87788 0.00017 0.00076 -0.00033 0.00044 1.87831 A7 2.11056 -0.00019 -0.00066 0.00010 -0.00056 2.10999 A8 2.10658 0.00033 0.00087 -0.00013 0.00074 2.10733 A9 2.06602 -0.00013 -0.00021 0.00003 -0.00018 2.06585 A10 2.11002 0.00009 0.00023 -0.00006 0.00017 2.11019 A11 2.08271 -0.00006 -0.00029 0.00008 -0.00021 2.08250 A12 2.09036 -0.00003 0.00007 -0.00002 0.00005 2.09041 A13 2.09749 -0.00006 -0.00035 0.00003 -0.00033 2.09716 A14 2.09300 -0.00002 0.00029 -0.00004 0.00026 2.09325 A15 2.09269 0.00007 0.00006 0.00001 0.00007 2.09276 A16 2.08723 0.00011 0.00036 0.00008 0.00044 2.08767 A17 2.10474 -0.00014 -0.00130 0.00004 -0.00126 2.10348 A18 2.09093 0.00003 0.00096 -0.00011 0.00085 2.09178 A19 2.09108 -0.00010 0.00001 -0.00016 -0.00015 2.09094 A20 2.12653 0.00054 0.00204 -0.00002 0.00202 2.12855 A21 2.06159 -0.00045 -0.00192 0.00024 -0.00168 2.05991 A22 2.11405 0.00008 -0.00003 0.00008 0.00005 2.11410 A23 2.09559 0.00023 0.00087 -0.00005 0.00082 2.09641 A24 2.07341 -0.00031 -0.00089 -0.00001 -0.00090 2.07251 A25 2.06835 -0.00025 -0.00167 0.00001 -0.00166 2.06669 A26 2.08888 -0.00042 -0.00051 0.00012 -0.00038 2.08850 A27 2.12563 0.00068 0.00236 -0.00016 0.00220 2.12784 A28 2.01997 0.00171 0.01122 -0.00039 0.01137 2.03134 A29 2.15519 -0.00011 0.01412 -0.00272 0.01189 2.16708 A30 2.04552 -0.00163 -0.00204 -0.00043 -0.00189 2.04363 A31 1.95162 0.00033 -0.00289 0.00133 -0.00156 1.95006 A32 1.90213 -0.00007 -0.00392 0.00094 -0.00299 1.89914 A33 1.87270 -0.00002 0.00321 -0.00127 0.00194 1.87464 A34 1.91602 0.00020 0.00325 0.00027 0.00353 1.91955 A35 1.92977 -0.00039 0.00145 -0.00120 0.00026 1.93003 A36 1.89004 -0.00007 -0.00118 -0.00011 -0.00128 1.88876 A37 1.93340 -0.00025 -0.00085 -0.00003 -0.00087 1.93252 A38 1.91149 0.00089 0.00224 0.00110 0.00335 1.91484 A39 1.92264 0.00034 0.00642 -0.00108 0.00535 1.92799 A40 1.90685 -0.00042 -0.00565 0.00040 -0.00524 1.90161 A41 1.89350 -0.00008 -0.00078 -0.00019 -0.00097 1.89253 A42 1.89542 -0.00049 -0.00158 -0.00022 -0.00179 1.89363 A43 1.96039 -0.00004 -0.00026 0.00054 0.00028 1.96068 A44 1.91283 0.00005 -0.00006 -0.00027 -0.00033 1.91250 A45 1.87019 0.00032 0.00371 -0.00031 0.00341 1.87360 A46 1.92174 -0.00035 -0.00609 0.00069 -0.00540 1.91633 A47 1.92810 -0.00003 0.00244 -0.00056 0.00189 1.92998 A48 1.86767 0.00008 0.00053 -0.00016 0.00037 1.86804 A49 1.92981 0.00038 0.00173 -0.00054 0.00119 1.93100 A50 1.93728 0.00013 0.00283 0.00003 0.00286 1.94014 A51 1.92572 -0.00055 -0.00576 0.00094 -0.00482 1.92090 A52 1.88921 -0.00014 0.00014 -0.00021 -0.00006 1.88915 A53 1.89134 0.00009 0.00164 -0.00023 0.00140 1.89274 A54 1.88915 0.00010 -0.00054 0.00000 -0.00054 1.88860 D1 -0.55956 0.00007 0.00266 -0.00047 0.00219 -0.55737 D2 2.58885 0.00008 0.00316 -0.00072 0.00245 2.59130 D3 1.52853 -0.00005 0.00169 -0.00022 0.00147 1.53000 D4 -1.60625 -0.00004 0.00219 -0.00046 0.00173 -1.60452 D5 -2.66748 -0.00003 0.00111 -0.00026 0.00085 -2.66663 D6 0.48094 -0.00002 0.00161 -0.00050 0.00111 0.48204 D7 -3.13460 0.00006 0.00203 -0.00026 0.00176 -3.13284 D8 0.02157 0.00005 0.00163 -0.00048 0.00115 0.02272 D9 0.00032 0.00005 0.00154 -0.00003 0.00152 0.00184 D10 -3.12669 0.00004 0.00114 -0.00024 0.00090 -3.12578 D11 3.10939 -0.00005 -0.00145 0.00028 -0.00116 3.10823 D12 -0.05046 -0.00010 -0.00462 0.00124 -0.00338 -0.05385 D13 -0.02555 -0.00004 -0.00096 0.00005 -0.00091 -0.02646 D14 3.09778 -0.00009 -0.00413 0.00100 -0.00313 3.09465 D15 0.01863 -0.00003 -0.00129 -0.00001 -0.00130 0.01733 D16 -3.11760 0.00003 -0.00031 -0.00049 -0.00081 -3.11840 D17 -3.13761 -0.00002 -0.00089 0.00020 -0.00069 -3.13830 D18 0.00935 0.00004 0.00008 -0.00028 -0.00019 0.00916 D19 -0.01250 0.00000 0.00041 0.00003 0.00044 -0.01206 D20 -3.12839 -0.00001 -0.00078 -0.00023 -0.00101 -3.12940 D21 3.12372 -0.00006 -0.00056 0.00051 -0.00005 3.12367 D22 0.00783 -0.00007 -0.00176 0.00026 -0.00150 0.00633 D23 -0.01233 0.00001 0.00017 0.00000 0.00017 -0.01216 D24 -3.05628 0.00003 -0.00135 -0.00078 -0.00212 -3.05841 D25 3.10377 0.00002 0.00132 0.00025 0.00157 3.10534 D26 0.05981 0.00004 -0.00019 -0.00052 -0.00072 0.05910 D27 0.03177 0.00001 0.00012 -0.00003 0.00008 0.03185 D28 -3.09179 0.00005 0.00323 -0.00098 0.00226 -3.08953 D29 3.07933 0.00005 0.00179 0.00070 0.00248 3.08181 D30 -0.04423 0.00008 0.00490 -0.00025 0.00466 -0.03957 D31 -0.93591 -0.00009 -0.05644 0.00883 -0.04761 -0.98352 D32 2.17877 0.00010 -0.04722 0.00750 -0.03972 2.13905 D33 2.30174 -0.00008 -0.05803 0.00809 -0.04994 2.25180 D34 -0.86678 0.00011 -0.04881 0.00676 -0.04205 -0.90882 D35 3.12125 -0.00008 -0.00321 -0.00192 -0.00500 3.11625 D36 -0.40417 -0.00048 0.07740 -0.01239 0.06487 -0.33929 D37 0.00717 -0.00025 -0.01260 -0.00057 -0.01303 -0.00587 D38 2.76494 -0.00066 0.06801 -0.01104 0.05684 2.82178 D39 -1.35595 -0.00042 -0.06920 -0.00082 -0.06995 -1.42591 D40 0.76547 0.00000 -0.06964 0.00102 -0.06856 0.69691 D41 2.80837 -0.00013 -0.07135 0.00069 -0.07060 2.73778 D42 2.14444 -0.00033 -0.14708 0.00949 -0.13765 2.00680 D43 -2.01732 0.00009 -0.14752 0.01133 -0.13626 -2.15357 D44 0.02558 -0.00004 -0.14923 0.01100 -0.13829 -0.11270 D45 -1.45431 0.00001 -0.03491 0.00352 -0.03137 -1.48569 D46 0.68770 -0.00043 -0.04292 0.00458 -0.03833 0.64938 D47 2.70839 -0.00014 -0.04030 0.00408 -0.03619 2.67220 D48 1.29828 0.00028 0.04877 -0.00710 0.04166 1.33994 D49 -2.84289 -0.00016 0.04076 -0.00604 0.03470 -2.80818 D50 -0.82220 0.00013 0.04339 -0.00653 0.03684 -0.78536 D51 -1.05211 0.00015 0.01512 0.00009 0.01522 -1.03690 D52 1.05236 0.00005 0.00902 0.00130 0.01032 1.06268 D53 3.13599 0.00020 0.01246 0.00105 0.01351 -3.13369 D54 3.11768 -0.00012 0.01977 -0.00215 0.01762 3.13530 D55 -1.06103 -0.00022 0.01367 -0.00095 0.01272 -1.04831 D56 1.02259 -0.00007 0.01711 -0.00119 0.01591 1.03850 D57 1.03344 0.00008 0.01825 -0.00145 0.01681 1.05024 D58 3.13791 -0.00002 0.01215 -0.00024 0.01191 -3.13337 D59 -1.06165 0.00013 0.01559 -0.00049 0.01510 -1.04655 D60 -3.08789 -0.00021 0.00056 -0.00025 0.00031 -3.08758 D61 -0.99095 -0.00006 0.00377 -0.00085 0.00291 -0.98803 D62 1.10322 -0.00022 0.00114 -0.00022 0.00092 1.10413 D63 1.05831 0.00000 0.00517 -0.00077 0.00440 1.06271 D64 -3.12793 0.00016 0.00838 -0.00137 0.00700 -3.12093 D65 -1.03377 0.00000 0.00574 -0.00074 0.00501 -1.02876 D66 -1.00086 0.00014 0.00678 -0.00066 0.00612 -0.99474 D67 1.09609 0.00029 0.00999 -0.00126 0.00872 1.10481 D68 -3.09294 0.00014 0.00735 -0.00063 0.00673 -3.08621 Item Value Threshold Converged? Maximum Force 0.001707 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.318275 0.001800 NO RMS Displacement 0.063677 0.001200 NO Predicted change in Energy=-1.654966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039081 -0.056519 0.049613 2 6 0 -0.029359 -0.031540 1.552565 3 6 0 1.169827 -0.025504 2.259599 4 6 0 1.179040 -0.012874 3.646509 5 6 0 -0.014775 -0.026820 4.351075 6 6 0 -1.220505 -0.038944 3.659423 7 6 0 -1.219831 -0.022342 2.270976 8 1 0 -2.168897 0.017275 1.749906 9 6 0 -2.543181 0.051615 4.365694 10 7 0 -2.830562 -0.872769 5.325838 11 6 0 -4.116580 -0.723554 6.008190 12 6 0 -4.046940 0.310907 7.120852 13 1 0 -3.299616 0.029347 7.863301 14 1 0 -3.783188 1.281134 6.704099 15 1 0 -5.012030 0.399616 7.619712 16 1 0 -4.870770 -0.433807 5.277046 17 1 0 -4.388201 -1.700057 6.409271 18 6 0 -2.158685 -2.161309 5.449407 19 6 0 -2.781965 -3.226899 4.557814 20 1 0 -2.294913 -4.189801 4.711957 21 1 0 -3.845203 -3.344483 4.769289 22 1 0 -2.671838 -2.948447 3.509178 23 1 0 -1.107138 -2.047883 5.206506 24 1 0 -2.214291 -2.458087 6.498220 25 8 0 -3.317045 0.951151 4.084626 26 1 0 -0.014653 -0.005708 5.433634 27 1 0 2.119813 0.013405 4.179866 28 1 0 2.106396 -0.017585 1.715400 29 1 0 0.822897 0.469915 -0.358148 30 1 0 -0.004827 -1.083028 -0.320578 31 1 0 -0.942873 0.405927 -0.344243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503191 0.000000 3 C 2.519218 1.392114 0.000000 4 C 3.797814 2.417681 1.386998 0.000000 5 C 4.301633 2.798551 2.403654 1.386291 0.000000 6 C 3.798263 2.420275 2.770086 2.399722 1.390077 7 C 2.515908 1.390476 2.389688 2.765279 2.403953 8 H 2.726272 2.149174 3.377676 3.847947 3.377612 9 C 4.991068 3.773580 4.269427 3.791611 2.529664 10 N 6.024714 4.774096 5.111047 4.431307 3.097492 11 C 7.250901 6.085791 6.518076 5.841763 4.478423 12 C 8.136360 6.874884 7.138600 6.283849 4.903476 13 H 8.467123 7.108000 7.168013 6.151543 4.809269 14 H 7.751764 6.507891 6.781832 5.970513 4.631242 15 H 9.068885 7.862771 8.193101 7.367893 5.986518 16 H 7.128367 6.121505 6.764651 6.279812 4.960216 17 H 7.877900 6.735802 7.135515 6.440001 5.114954 18 C 6.170951 4.924968 5.080898 4.359659 3.218498 19 C 6.156184 5.178675 5.580984 5.181698 4.235633 20 H 6.626481 5.692594 5.946416 5.536267 4.760219 21 H 6.897290 5.990289 6.516494 6.132151 5.084680 22 H 5.221422 4.395381 4.986325 4.844142 4.037905 23 H 5.630260 4.310282 4.237789 3.435326 2.451473 24 H 7.216896 5.926344 5.944377 5.062215 3.919077 25 O 5.295449 4.264492 4.941316 4.619099 3.454332 26 H 5.384316 3.881182 3.387902 2.149132 1.082765 27 H 4.660976 3.394653 2.142758 1.081763 2.141820 28 H 2.716512 2.141999 1.083225 2.142241 3.383228 29 H 1.089224 2.151424 2.686708 4.049346 4.808869 30 H 1.091758 2.148230 3.025803 4.276044 4.789573 31 H 1.088953 2.150295 3.380774 4.539165 4.805689 6 7 8 9 10 6 C 0.000000 7 C 1.388547 0.000000 8 H 2.132807 1.083425 0.000000 9 C 1.502162 2.478823 2.642653 0.000000 10 N 2.462618 3.556665 3.743964 1.363434 0.000000 11 C 3.791127 4.780128 4.740810 2.402970 1.463459 12 C 4.482479 5.623601 5.697396 3.149511 2.470372 13 H 4.690411 5.966764 6.217095 3.578540 2.733595 14 H 4.192851 5.284168 5.361651 2.918471 2.728809 15 H 5.500171 6.570220 6.533315 4.099385 3.411689 16 H 4.012113 4.747116 4.465905 2.546344 2.087466 17 H 4.511680 5.475288 5.439138 3.263229 2.069896 18 C 2.930641 3.944496 4.293325 2.493853 1.458431 19 C 3.661738 4.235455 4.334151 3.292808 2.476722 20 H 4.414952 4.947920 5.146758 4.262763 3.415622 21 H 4.364336 4.916378 4.819553 3.659458 2.729214 22 H 3.254865 3.493360 3.484752 3.122586 2.762948 23 H 2.538140 3.568313 4.164168 2.679007 2.089336 24 H 3.859874 4.979096 5.354994 3.309749 2.065793 25 O 2.357237 2.938592 2.764287 1.219439 2.259195 26 H 2.145462 3.384544 4.267452 2.745402 2.948349 27 H 3.381024 3.846864 4.929275 4.666851 5.157981 28 H 3.853304 3.372310 4.275575 5.352328 6.175772 29 H 4.536001 3.365613 3.687765 5.815508 6.888996 30 H 4.290500 3.052448 3.190732 5.449018 6.317515 31 H 4.037863 2.664487 2.457570 4.986986 6.111322 11 12 13 14 15 11 C 0.000000 12 C 1.520846 0.000000 13 H 2.162342 1.090413 0.000000 14 H 2.148072 1.088388 1.773291 0.000000 15 H 2.158783 1.090014 1.768841 1.767901 0.000000 16 H 1.089645 2.152421 3.061332 2.482003 2.490509 17 H 1.090047 2.160274 2.507999 3.056217 2.502590 18 C 2.492535 3.531442 3.453633 4.007951 4.405694 19 C 3.186146 4.548120 4.668763 5.092284 5.244047 20 H 4.124750 5.397105 5.361120 6.009553 6.074579 21 H 2.911664 4.351139 4.610130 5.014346 4.848161 22 H 3.644515 5.055539 5.312226 5.415900 5.795042 23 H 3.384270 4.227415 4.022487 4.526188 5.202114 24 H 2.620579 3.378401 3.037877 4.060245 4.153499 25 O 2.672825 3.187684 3.889526 2.681011 3.959040 26 H 4.203715 4.382498 4.086012 4.179940 5.469644 27 H 6.540525 6.838621 6.552721 6.544028 7.927476 28 H 7.592883 8.196973 8.186810 7.826940 9.257805 29 H 8.145739 8.926143 9.207684 8.470504 9.884208 30 H 7.555729 8.582343 8.892068 8.319336 9.503605 31 H 7.190379 8.085290 8.547504 7.649347 8.943303 16 17 18 19 20 16 H 0.000000 17 H 1.765841 0.000000 18 C 3.220151 2.470796 0.000000 19 C 3.561146 2.887756 1.522793 0.000000 20 H 4.589319 3.668999 2.162677 1.090027 0.000000 21 H 3.127560 2.385062 2.169517 1.090424 1.766706 22 H 3.779427 3.593733 2.155783 1.090551 1.769099 23 H 4.095746 3.511837 1.085180 2.148470 2.498640 24 H 3.556100 2.303997 1.091411 2.162984 2.489191 25 O 2.398757 3.685140 3.590520 4.238670 5.278986 26 H 4.877464 4.790680 3.040352 4.336029 4.819444 27 H 7.090278 7.089460 4.964539 5.888110 6.118812 28 H 7.844706 8.187975 6.060468 6.501930 6.764486 29 H 8.061635 8.812620 7.038527 7.129386 7.559078 30 H 7.445285 8.055157 6.252561 6.008942 6.342156 31 H 6.908865 7.868634 6.452541 6.372586 6.965192 21 22 23 24 25 21 H 0.000000 22 H 1.766780 0.000000 23 H 3.060936 2.477948 0.000000 24 H 2.536685 3.063360 1.750022 0.000000 25 O 4.381802 3.994283 3.890567 4.320232 0.000000 26 H 5.124635 4.407253 2.327142 3.462068 3.693399 27 H 6.870534 5.672945 3.964355 5.501590 5.517958 28 H 7.471012 5.885501 5.161079 6.892007 5.997116 29 H 7.914001 6.233345 6.405445 8.050310 6.091712 30 H 6.765309 5.025909 5.717927 7.298528 5.874904 31 H 6.974046 5.393515 6.071161 7.525848 5.054587 26 27 28 29 30 26 H 0.000000 27 H 2.475528 0.000000 28 H 4.280684 2.464697 0.000000 29 H 5.871324 4.741726 2.486891 0.000000 30 H 5.854200 5.096101 3.120519 1.760162 0.000000 31 H 5.866421 5.477379 3.703989 1.766983 1.759965 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 -4.015270 -0.176996 -1.409819 2 6 0 -2.918336 -0.148902 -0.382429 3 6 0 -3.195202 0.139234 0.951102 4 6 0 -2.181782 0.175359 1.897379 5 6 0 -0.868125 -0.056693 1.520207 6 6 0 -0.574803 -0.339861 0.191263 7 6 0 -1.599681 -0.402272 -0.743505 8 1 0 -1.357928 -0.672248 -1.764523 9 6 0 0.812280 -0.702665 -0.256914 10 7 0 1.828992 0.164674 0.013221 11 6 0 3.166570 -0.247776 -0.413959 12 6 0 3.806541 -1.202121 0.582353 13 1 0 3.892918 -0.734660 1.563688 14 1 0 3.199725 -2.101265 0.671255 15 1 0 4.803589 -1.489428 0.248469 16 1 0 3.092024 -0.724378 -1.391006 17 1 0 3.767881 0.655181 -0.520242 18 6 0 1.639288 1.574914 0.332998 19 6 0 1.533897 2.442126 -0.914292 20 1 0 1.447624 3.494649 -0.644270 21 1 0 2.411075 2.323948 -1.551172 22 1 0 0.652836 2.160792 -1.492121 23 1 0 0.747274 1.693454 0.939525 24 1 0 2.486615 1.886389 0.946349 25 8 0 1.003789 -1.762400 -0.829029 26 1 0 -0.073847 -0.041046 2.255908 27 1 0 -2.417452 0.379716 2.933193 28 1 0 -4.219109 0.324510 1.252206 29 1 0 -4.955833 -0.508845 -0.972066 30 1 0 -4.178613 0.817844 -1.828803 31 1 0 -3.764293 -0.844212 -2.233015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546539 0.3893904 0.3786522 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 893.5630821017 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= 2.62D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999490 -0.031851 -0.001502 -0.001790 Ang= -3.66 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) = -597.458956326 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 -0.000026162 0.000002885 -0.000272616 2 6 -0.000072237 0.000028265 -0.000020700 3 6 0.000075055 -0.000039531 0.000039926 4 6 0.000083406 -0.000018555 0.000020895 5 6 -0.000056742 0.000066698 -0.000028098 6 6 0.000221171 0.000069654 0.000139193 7 6 -0.000025665 -0.000010219 -0.000178815 8 1 0.000002277 0.000020014 0.000088356 9 6 -0.000590265 0.000193500 0.000055252 10 7 0.000167715 0.000532241 -0.000180410 11 6 0.000081208 -0.000335933 -0.000060728 12 6 -0.000142428 -0.000101961 0.000015733 13 1 -0.000003028 0.000062861 -0.000074169 14 1 0.000033833 0.000019636 -0.000026676 15 1 0.000108329 0.000065634 -0.000017493 16 1 0.000060041 -0.000080814 0.000036377 17 1 -0.000072901 0.000091254 -0.000018518 18 6 -0.000027979 0.000128380 0.000432761 19 6 -0.000067205 -0.000303623 -0.000128804 20 1 -0.000088556 0.000043524 -0.000050335 21 1 0.000124333 0.000048678 -0.000036600 22 1 0.000029164 0.000014757 0.000072013 23 1 -0.000132502 -0.000066741 -0.000104764 24 1 0.000090293 -0.000064819 0.000008659 25 8 0.000233576 -0.000304623 0.000145862 26 1 -0.000029616 -0.000086391 -0.000012628 27 1 -0.000001517 0.000041713 -0.000008619 28 1 -0.000033976 0.000016642 0.000003862 29 1 -0.000051459 -0.000045849 0.000032237 30 1 0.000006116 0.000052283 0.000088958 31 1 0.000105722 -0.000039559 0.000039886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590265 RMS 0.000138078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406934 RMS 0.000081952 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= -3.01D-05 DEPred=-1.65D-05 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 8.4090D-02 9.3824D-01 Trust test= 1.82D+00 RLast= 3.13D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 -1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00341 0.00374 0.00580 0.00618 Eigenvalues --- 0.00757 0.01083 0.01509 0.01765 0.02043 Eigenvalues --- 0.02096 0.02116 0.02135 0.02155 0.02226 Eigenvalues --- 0.02281 0.02699 0.04643 0.04833 0.05262 Eigenvalues --- 0.05413 0.05517 0.05595 0.05635 0.05723 Eigenvalues --- 0.05922 0.07124 0.07244 0.09529 0.09749 Eigenvalues --- 0.12726 0.13111 0.15508 0.15842 0.15962 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16013 0.16028 0.16217 0.16357 0.17347 Eigenvalues --- 0.21975 0.22121 0.22798 0.23513 0.23580 Eigenvalues --- 0.24591 0.25081 0.25319 0.26586 0.28184 Eigenvalues --- 0.29615 0.30759 0.31339 0.33011 0.33898 Eigenvalues --- 0.34023 0.34083 0.34111 0.34150 0.34173 Eigenvalues --- 0.34218 0.34256 0.34287 0.34327 0.34459 Eigenvalues --- 0.34610 0.35058 0.35164 0.35191 0.35206 Eigenvalues --- 0.35870 0.37760 0.40421 0.41887 0.42847 Eigenvalues --- 0.45457 0.45862 0.46684 0.47851 0.57087 Eigenvalues --- 0.58014 1.05395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.92215856D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16223 0.38318 -2.55036 3.53128 -1.52634 Iteration 1 RMS(Cart)= 0.00534613 RMS(Int)= 0.00004725 Iteration 2 RMS(Cart)= 0.00002051 RMS(Int)= 0.00004506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84062 0.00011 0.00028 -0.00006 0.00022 2.84084 R2 2.05834 -0.00007 -0.00007 -0.00006 -0.00013 2.05820 R3 2.06312 -0.00008 -0.00009 -0.00008 -0.00017 2.06295 R4 2.05782 -0.00012 -0.00006 -0.00011 -0.00017 2.05765 R5 2.63071 0.00010 0.00007 0.00007 0.00014 2.63085 R6 2.62762 0.00006 0.00006 -0.00002 0.00004 2.62765 R7 2.62105 0.00003 0.00005 -0.00006 -0.00001 2.62103 R8 2.04700 -0.00003 0.00000 -0.00005 -0.00005 2.04695 R9 2.61971 0.00006 0.00020 -0.00009 0.00012 2.61983 R10 2.04424 0.00000 -0.00008 -0.00003 -0.00011 2.04413 R11 2.62686 -0.00005 -0.00010 -0.00001 -0.00011 2.62675 R12 2.04613 -0.00001 0.00000 -0.00004 -0.00003 2.04609 R13 2.62397 0.00014 0.00024 -0.00011 0.00013 2.62410 R14 2.83867 0.00021 0.00045 0.00001 0.00046 2.83913 R15 2.04738 -0.00005 -0.00002 -0.00001 -0.00003 2.04735 R16 2.57652 -0.00018 -0.00007 -0.00008 -0.00014 2.57637 R17 2.30441 -0.00041 -0.00006 -0.00029 -0.00035 2.30406 R18 2.76554 -0.00016 -0.00015 -0.00019 -0.00034 2.76520 R19 2.75604 0.00014 -0.00015 0.00022 0.00008 2.75611 R20 2.87398 -0.00004 0.00033 -0.00025 0.00008 2.87406 R21 2.05913 -0.00009 -0.00020 -0.00008 -0.00028 2.05885 R22 2.05989 -0.00007 -0.00010 -0.00002 -0.00012 2.05977 R23 2.06058 -0.00007 0.00007 -0.00013 -0.00006 2.06052 R24 2.05676 0.00004 0.00004 -0.00004 0.00000 2.05675 R25 2.05983 -0.00010 -0.00010 -0.00006 -0.00016 2.05967 R26 2.87766 0.00024 0.00053 -0.00008 0.00045 2.87811 R27 2.05069 -0.00011 -0.00012 -0.00005 -0.00017 2.05053 R28 2.06247 0.00002 0.00009 -0.00006 0.00004 2.06251 R29 2.05985 -0.00009 -0.00009 -0.00005 -0.00014 2.05971 R30 2.06060 -0.00013 -0.00016 -0.00005 -0.00022 2.06039 R31 2.06084 -0.00006 -0.00007 -0.00009 -0.00015 2.06069 A1 1.94030 0.00000 -0.00008 0.00012 0.00003 1.94033 A2 1.93312 -0.00010 -0.00027 0.00007 -0.00020 1.93292 A3 1.93900 0.00002 0.00004 -0.00003 0.00001 1.93901 A4 1.87828 0.00003 -0.00006 0.00006 0.00000 1.87828 A5 1.89248 0.00000 0.00019 -0.00004 0.00015 1.89262 A6 1.87831 0.00004 0.00019 -0.00018 0.00001 1.87832 A7 2.10999 -0.00005 -0.00011 0.00005 -0.00005 2.10994 A8 2.10733 0.00010 0.00016 -0.00002 0.00014 2.10747 A9 2.06585 -0.00005 -0.00006 -0.00003 -0.00009 2.06576 A10 2.11019 0.00004 0.00002 0.00003 0.00006 2.11024 A11 2.08250 -0.00003 0.00000 -0.00003 -0.00003 2.08247 A12 2.09041 -0.00001 -0.00003 0.00000 -0.00003 2.09039 A13 2.09716 -0.00002 0.00000 -0.00004 -0.00005 2.09711 A14 2.09325 0.00000 -0.00001 0.00002 0.00002 2.09327 A15 2.09276 0.00002 0.00001 0.00002 0.00003 2.09279 A16 2.08767 0.00003 0.00003 0.00003 0.00006 2.08773 A17 2.10348 0.00002 -0.00025 0.00019 -0.00006 2.10342 A18 2.09178 -0.00004 0.00021 -0.00021 0.00000 2.09179 A19 2.09094 0.00000 -0.00006 0.00003 -0.00003 2.09091 A20 2.12855 0.00003 0.00039 -0.00019 0.00020 2.12875 A21 2.05991 -0.00003 -0.00038 0.00024 -0.00014 2.05976 A22 2.11410 0.00000 0.00007 -0.00002 0.00005 2.11415 A23 2.09641 0.00008 0.00009 0.00008 0.00018 2.09658 A24 2.07251 -0.00008 -0.00017 -0.00006 -0.00023 2.07227 A25 2.06669 0.00003 -0.00011 -0.00005 -0.00016 2.06654 A26 2.08850 0.00004 -0.00054 0.00045 -0.00008 2.08841 A27 2.12784 -0.00007 0.00064 -0.00041 0.00024 2.12807 A28 2.03134 -0.00008 0.00122 -0.00053 0.00099 2.03233 A29 2.16708 0.00031 0.00083 -0.00068 0.00043 2.16751 A30 2.04363 -0.00024 -0.00094 -0.00018 -0.00079 2.04283 A31 1.95006 -0.00025 -0.00013 -0.00009 -0.00021 1.94984 A32 1.89914 0.00004 -0.00027 -0.00002 -0.00029 1.89885 A33 1.87464 0.00014 0.00019 0.00041 0.00059 1.87523 A34 1.91955 0.00005 0.00055 -0.00007 0.00048 1.92003 A35 1.93003 0.00009 -0.00022 -0.00014 -0.00036 1.92966 A36 1.88876 -0.00007 -0.00013 -0.00008 -0.00021 1.88855 A37 1.93252 0.00000 -0.00010 -0.00026 -0.00035 1.93217 A38 1.91484 -0.00006 0.00058 0.00065 0.00122 1.91607 A39 1.92799 0.00013 0.00057 -0.00013 0.00044 1.92843 A40 1.90161 -0.00002 -0.00070 -0.00012 -0.00082 1.90079 A41 1.89253 -0.00002 -0.00016 0.00003 -0.00013 1.89240 A42 1.89363 -0.00003 -0.00022 -0.00018 -0.00040 1.89323 A43 1.96068 -0.00013 0.00008 0.00012 0.00020 1.96088 A44 1.91250 0.00008 -0.00025 0.00009 -0.00016 1.91235 A45 1.87360 0.00010 0.00070 0.00003 0.00073 1.87432 A46 1.91633 -0.00007 -0.00090 0.00000 -0.00091 1.91543 A47 1.92998 0.00003 0.00029 -0.00011 0.00018 1.93017 A48 1.86804 0.00000 0.00011 -0.00013 -0.00002 1.86802 A49 1.93100 0.00014 0.00025 -0.00006 0.00019 1.93119 A50 1.94014 -0.00003 0.00030 0.00011 0.00041 1.94055 A51 1.92090 -0.00009 -0.00071 0.00017 -0.00054 1.92035 A52 1.88915 -0.00003 0.00004 -0.00012 -0.00008 1.88907 A53 1.89274 -0.00002 0.00017 -0.00006 0.00011 1.89284 A54 1.88860 0.00003 -0.00005 -0.00004 -0.00009 1.88852 D1 -0.55737 0.00001 -0.00010 -0.00042 -0.00052 -0.55789 D2 2.59130 0.00003 -0.00005 -0.00037 -0.00042 2.59088 D3 1.53000 -0.00001 -0.00041 -0.00023 -0.00063 1.52937 D4 -1.60452 0.00001 -0.00035 -0.00018 -0.00053 -1.60505 D5 -2.66663 -0.00001 -0.00032 -0.00042 -0.00074 -2.66737 D6 0.48204 0.00001 -0.00027 -0.00038 -0.00064 0.48140 D7 -3.13284 0.00003 0.00036 -0.00001 0.00035 -3.13249 D8 0.02272 0.00003 0.00029 -0.00009 0.00020 0.02292 D9 0.00184 0.00001 0.00031 -0.00006 0.00025 0.00209 D10 -3.12578 0.00001 0.00024 -0.00014 0.00010 -3.12568 D11 3.10823 -0.00004 -0.00030 0.00009 -0.00020 3.10802 D12 -0.05385 -0.00002 -0.00090 0.00040 -0.00050 -0.05435 D13 -0.02646 -0.00002 -0.00024 0.00014 -0.00011 -0.02657 D14 3.09465 0.00000 -0.00085 0.00044 -0.00041 3.09424 D15 0.01733 0.00001 -0.00028 0.00011 -0.00016 0.01716 D16 -3.11840 0.00000 0.00020 -0.00045 -0.00025 -3.11866 D17 -3.13830 0.00001 -0.00021 0.00020 -0.00001 -3.13831 D18 0.00916 0.00000 0.00027 -0.00037 -0.00010 0.00906 D19 -0.01206 -0.00001 0.00018 -0.00025 -0.00007 -0.01214 D20 -3.12940 -0.00005 0.00043 -0.00078 -0.00034 -3.12974 D21 3.12367 -0.00001 -0.00030 0.00032 0.00002 3.12368 D22 0.00633 -0.00005 -0.00004 -0.00021 -0.00025 0.00608 D23 -0.01216 0.00000 -0.00011 0.00033 0.00022 -0.01195 D24 -3.05841 -0.00002 0.00055 -0.00066 -0.00011 -3.05852 D25 3.10534 0.00004 -0.00037 0.00086 0.00048 3.10582 D26 0.05910 0.00002 0.00029 -0.00014 0.00015 0.05925 D27 0.03185 0.00001 0.00015 -0.00027 -0.00012 0.03173 D28 -3.08953 0.00000 0.00075 -0.00058 0.00017 -3.08937 D29 3.08181 0.00004 -0.00045 0.00066 0.00021 3.08202 D30 -0.03957 0.00002 0.00015 0.00035 0.00050 -0.03908 D31 -0.98352 0.00007 -0.00496 0.00443 -0.00054 -0.98406 D32 2.13905 0.00002 -0.00444 0.00385 -0.00059 2.13846 D33 2.25180 0.00004 -0.00432 0.00346 -0.00086 2.25093 D34 -0.90882 -0.00001 -0.00380 0.00288 -0.00091 -0.90974 D35 3.11625 0.00002 -0.00232 0.00077 -0.00147 3.11478 D36 -0.33929 -0.00006 0.00524 -0.00443 0.00073 -0.33856 D37 -0.00587 0.00008 -0.00285 0.00135 -0.00142 -0.00728 D38 2.82178 -0.00001 0.00472 -0.00385 0.00079 2.82256 D39 -1.42591 0.00011 -0.00685 -0.00174 -0.00856 -1.43447 D40 0.69691 0.00004 -0.00643 -0.00190 -0.00830 0.68861 D41 2.73778 0.00006 -0.00662 -0.00178 -0.00837 2.72940 D42 2.00680 0.00009 -0.01395 0.00317 -0.01080 1.99599 D43 -2.15357 0.00002 -0.01352 0.00301 -0.01054 -2.16411 D44 -0.11270 0.00004 -0.01371 0.00313 -0.01061 -0.12332 D45 -1.48569 0.00006 -0.00273 0.00305 0.00033 -1.48536 D46 0.64938 -0.00006 -0.00400 0.00319 -0.00080 0.64857 D47 2.67220 0.00003 -0.00362 0.00310 -0.00052 2.67168 D48 1.33994 0.00001 0.00508 -0.00224 0.00284 1.34278 D49 -2.80818 -0.00012 0.00381 -0.00210 0.00171 -2.80648 D50 -0.78536 -0.00002 0.00419 -0.00220 0.00199 -0.78337 D51 -1.03690 -0.00001 0.00158 0.00028 0.00186 -1.03504 D52 1.06268 -0.00007 0.00102 0.00038 0.00140 1.06408 D53 -3.13369 -0.00007 0.00147 0.00049 0.00196 -3.13173 D54 3.13530 0.00007 0.00163 0.00041 0.00204 3.13734 D55 -1.04831 0.00001 0.00107 0.00051 0.00159 -1.04673 D56 1.03850 0.00001 0.00152 0.00063 0.00214 1.04065 D57 1.05024 0.00007 0.00158 0.00064 0.00222 1.05247 D58 -3.13337 0.00000 0.00102 0.00074 0.00177 -3.13160 D59 -1.04655 0.00001 0.00147 0.00086 0.00233 -1.04422 D60 -3.08758 -0.00003 -0.00038 0.00045 0.00008 -3.08750 D61 -0.98803 0.00000 0.00004 0.00033 0.00037 -0.98766 D62 1.10413 -0.00004 -0.00029 0.00046 0.00017 1.10430 D63 1.06271 0.00001 0.00052 0.00026 0.00078 1.06350 D64 -3.12093 0.00005 0.00095 0.00013 0.00108 -3.11985 D65 -1.02876 0.00000 0.00061 0.00027 0.00088 -1.02788 D66 -0.99474 0.00004 0.00077 0.00049 0.00126 -0.99348 D67 1.10481 0.00007 0.00119 0.00037 0.00156 1.10636 D68 -3.08621 0.00003 0.00086 0.00050 0.00136 -3.08486 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.026713 0.001800 NO RMS Displacement 0.005346 0.001200 NO Predicted change in Energy=-4.740530D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037188 -0.060456 0.048571 2 6 0 -0.028784 -0.032793 1.551599 3 6 0 1.169887 -0.024938 2.259636 4 6 0 1.178040 -0.010244 3.646526 5 6 0 -0.016390 -0.023719 4.350178 6 6 0 -1.221547 -0.037358 3.657677 7 6 0 -1.219800 -0.022986 2.269137 8 1 0 -2.168576 0.015635 1.747497 9 6 0 -2.545149 0.053478 4.362692 10 7 0 -2.833025 -0.870199 5.323262 11 6 0 -4.118418 -0.720979 6.006409 12 6 0 -4.044563 0.304936 7.126742 13 1 0 -3.297059 0.015447 7.865906 14 1 0 -3.778235 1.277961 6.718235 15 1 0 -5.008512 0.392809 7.627773 16 1 0 -4.871034 -0.423083 5.277143 17 1 0 -4.394441 -1.699011 6.400527 18 6 0 -2.160520 -2.158201 5.449480 19 6 0 -2.781351 -3.225538 4.557861 20 1 0 -2.294033 -4.187899 4.714002 21 1 0 -3.844890 -3.343755 4.766866 22 1 0 -2.669030 -2.947878 3.509331 23 1 0 -1.108942 -2.044427 5.207279 24 1 0 -2.216716 -2.454130 6.498522 25 8 0 -3.318766 0.952502 4.080110 26 1 0 -0.017078 -0.001319 5.432693 27 1 0 2.118340 0.017191 4.180545 28 1 0 2.106857 -0.017365 1.716174 29 1 0 0.824554 0.466063 -0.359393 30 1 0 -0.001488 -1.087570 -0.319526 31 1 0 -0.941119 0.400155 -0.346858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503306 0.000000 3 C 2.519345 1.392188 0.000000 4 C 3.797970 2.417778 1.386991 0.000000 5 C 4.301814 2.798621 2.403668 1.386352 0.000000 6 C 3.798537 2.420386 2.770132 2.399767 1.390018 7 C 2.516125 1.390495 2.389706 2.765321 2.403940 8 H 2.726711 2.149286 3.377760 3.847963 3.377485 9 C 4.991441 3.773828 4.269717 3.791977 2.529968 10 N 6.024512 4.773935 5.111122 4.431660 3.097879 11 C 7.251796 6.086381 6.518354 5.841803 4.478382 12 C 8.142056 6.879154 7.140590 6.283855 4.903418 13 H 8.470138 7.110163 7.168367 6.150637 4.808811 14 H 7.763453 6.516946 6.786793 5.971561 4.631797 15 H 9.075450 7.867573 8.195365 7.367917 5.986435 16 H 7.129904 6.122042 6.764362 6.278587 4.958461 17 H 7.875142 6.734044 7.135212 6.441196 5.116431 18 C 6.170809 4.924950 5.081095 4.360086 3.218971 19 C 6.154824 5.177630 5.580139 5.181256 4.235538 20 H 6.625359 5.691841 5.945831 5.536027 4.760296 21 H 6.894995 5.988579 6.515270 6.131663 5.084652 22 H 5.219258 4.393328 4.984235 4.842361 4.036611 23 H 5.630014 4.310152 4.237923 3.435715 2.451847 24 H 7.216778 5.926379 5.944595 5.062690 3.919658 25 O 5.296050 4.264758 4.941409 4.619107 3.454220 26 H 5.384484 3.881239 3.387880 2.149135 1.082747 27 H 4.661065 3.394700 2.142715 1.081708 2.141849 28 H 2.716557 2.142028 1.083199 2.142197 3.383222 29 H 1.089154 2.151496 2.686941 4.049593 4.809068 30 H 1.091665 2.148118 3.025456 4.275685 4.789378 31 H 1.088861 2.150335 3.380955 4.539425 4.805928 6 7 8 9 10 6 C 0.000000 7 C 1.388615 0.000000 8 H 2.132712 1.083409 0.000000 9 C 1.502404 2.478985 2.642439 0.000000 10 N 2.462653 3.556395 3.743300 1.363359 0.000000 11 C 3.791535 4.780834 4.741605 2.403490 1.463281 12 C 4.485644 5.628778 5.704323 3.154592 2.470083 13 H 4.692518 5.969950 6.221608 3.583200 2.732166 14 H 4.199254 5.294575 5.375194 2.927191 2.730195 15 H 5.503436 6.575880 6.541035 4.104151 3.411554 16 H 4.011260 4.747598 4.467008 2.544224 2.086989 17 H 4.511272 5.473188 5.435548 3.262495 2.070133 18 C 2.930905 3.944449 4.293053 2.494107 1.458472 19 C 3.661667 4.234741 4.333456 3.293300 2.477121 20 H 4.415092 4.947508 5.146416 4.263303 3.415968 21 H 4.363999 4.915003 4.817896 3.659765 2.729822 22 H 3.253972 3.491896 3.483809 3.122772 2.762968 23 H 2.538163 3.568079 4.163745 2.679034 2.089192 24 H 3.860253 4.979157 5.354839 3.310248 2.066377 25 O 2.357244 2.938854 2.764371 1.219254 2.259117 26 H 2.145397 3.384537 4.267306 2.745732 2.948980 27 H 3.381007 3.846852 4.929236 4.667185 5.158418 28 H 3.853324 3.372305 4.275674 5.352591 6.175827 29 H 4.536168 3.365669 3.687912 5.815772 6.888835 30 H 4.290645 3.052671 3.191538 5.449345 6.317113 31 H 4.038113 2.664609 2.457809 4.987279 6.110922 11 12 13 14 15 11 C 0.000000 12 C 1.520889 0.000000 13 H 2.162101 1.090381 0.000000 14 H 2.148995 1.088386 1.772743 0.000000 15 H 2.159076 1.089931 1.768666 1.767578 0.000000 16 H 1.089496 2.152692 3.061274 2.482842 2.491995 17 H 1.089984 2.160002 2.508177 3.056633 2.501784 18 C 2.491814 3.525602 3.443193 4.004241 4.400416 19 C 3.187296 4.545229 4.659732 5.093377 5.241854 20 H 4.125315 5.391775 5.348707 6.007947 6.069706 21 H 2.913802 4.349924 4.603087 5.017225 4.847753 22 H 3.646259 5.055547 5.306172 5.420804 5.796113 23 H 3.383351 4.221578 4.012385 4.521767 5.196687 24 H 2.619630 3.368700 3.022531 4.051558 4.144200 25 O 2.674062 3.198138 3.900101 2.697543 3.969182 26 H 4.203337 4.379981 4.084003 4.175581 5.467003 27 H 6.540322 6.836977 6.550452 6.542095 7.925685 28 H 7.593104 8.198664 8.186732 7.831525 9.259790 29 H 8.146501 8.931769 9.211205 8.481608 9.890644 30 H 7.556517 8.586760 8.892622 8.330045 9.509015 31 H 7.191395 8.092906 8.552657 7.663897 8.952009 16 17 18 19 20 16 H 0.000000 17 H 1.765537 0.000000 18 C 3.222921 2.470981 0.000000 19 C 3.569019 2.885787 1.523031 0.000000 20 H 4.596944 3.667512 2.162967 1.089953 0.000000 21 H 3.137464 2.382444 2.169932 1.090310 1.766502 22 H 3.787951 3.591062 2.155539 1.090471 1.769042 23 H 4.097191 3.512500 1.085091 2.147956 2.498447 24 H 3.558416 2.307010 1.091431 2.163342 2.489265 25 O 2.394715 3.684010 3.590707 4.239467 5.279736 26 H 4.874728 4.793763 3.040849 4.336141 4.819594 27 H 7.088562 7.091543 4.964994 5.887667 6.118528 28 H 7.844493 8.187672 6.060632 6.500933 6.763739 29 H 8.062311 8.810334 7.038497 7.128103 7.558062 30 H 7.448271 8.051771 6.252128 6.007283 6.340680 31 H 6.910235 7.865058 6.452105 6.370900 6.963686 21 22 23 24 25 21 H 0.000000 22 H 1.766568 0.000000 23 H 3.060658 2.476515 0.000000 24 H 2.537916 3.063273 1.749951 0.000000 25 O 4.382495 3.995111 3.890426 4.320692 0.000000 26 H 5.125168 4.406175 2.327502 3.462756 3.693291 27 H 6.870214 5.671073 3.964820 5.502105 5.517881 28 H 7.469597 5.883231 5.161216 6.892167 5.997184 29 H 7.911824 6.231144 6.405373 8.050333 6.092037 30 H 6.762655 5.023612 5.717307 7.297980 5.875630 31 H 6.971293 5.391214 6.070633 7.525512 5.055328 26 27 28 29 30 26 H 0.000000 27 H 2.475526 0.000000 28 H 4.280639 2.464640 0.000000 29 H 5.871546 4.741983 2.487163 0.000000 30 H 5.853905 5.095567 3.120021 1.760031 0.000000 31 H 5.866706 5.477620 3.704130 1.766947 1.759824 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 -4.016866 -0.167898 -1.408691 2 6 0 -2.919062 -0.146155 -0.381909 3 6 0 -3.194756 0.135353 0.953357 4 6 0 -2.180652 0.166059 1.899082 5 6 0 -0.867385 -0.065050 1.519754 6 6 0 -0.575199 -0.341883 0.189288 7 6 0 -1.600824 -0.398755 -0.745116 8 1 0 -1.359796 -0.664055 -1.767513 9 6 0 0.811476 -0.703369 -0.262017 10 7 0 1.828664 0.162400 0.010967 11 6 0 3.166363 -0.248140 -0.417062 12 6 0 3.810728 -1.196390 0.582297 13 1 0 3.895778 -0.724727 1.561701 14 1 0 3.208098 -2.097844 0.676113 15 1 0 4.808681 -1.481200 0.249245 16 1 0 3.090919 -0.728824 -1.391871 17 1 0 3.765479 0.655585 -0.528445 18 6 0 1.640269 1.571164 0.338125 19 6 0 1.532953 2.445015 -0.904650 20 1 0 1.447798 3.496155 -0.629239 21 1 0 2.408435 2.329720 -1.544191 22 1 0 0.650502 2.166838 -1.481733 23 1 0 0.748853 1.687089 0.945878 24 1 0 2.488165 1.879665 0.952228 25 8 0 1.001796 -1.760532 -0.838876 26 1 0 -0.072562 -0.053305 2.254913 27 1 0 -2.415413 0.365494 2.936003 28 1 0 -4.218289 0.319831 1.256122 29 1 0 -4.957252 -0.501601 -0.972142 30 1 0 -4.179842 0.829367 -1.821770 31 1 0 -3.766834 -0.830443 -2.235816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2552224 0.3891643 0.3786071 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 893.4977024867 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= 2.62D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001968 -0.000167 -0.000033 Ang= -0.23 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) = -597.458955194 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 -0.000020765 -0.000001307 -0.000139470 2 6 -0.000053314 0.000035424 -0.000013583 3 6 0.000030935 -0.000046140 0.000032997 4 6 0.000012776 -0.000014057 -0.000010340 5 6 -0.000023591 0.000049896 -0.000013962 6 6 0.000126019 0.000019068 0.000081466 7 6 -0.000010719 0.000013550 -0.000135662 8 1 0.000000087 0.000006466 0.000056530 9 6 -0.000369021 0.000099346 0.000026074 10 7 0.000162669 0.000252716 -0.000067253 11 6 0.000023293 -0.000168026 -0.000065062 12 6 -0.000099474 -0.000104864 0.000031461 13 1 0.000011261 0.000046162 -0.000025406 14 1 0.000035683 0.000014557 -0.000113906 15 1 0.000049925 0.000046331 -0.000002414 16 1 0.000032085 -0.000050818 0.000016878 17 1 -0.000042973 0.000027928 -0.000019801 18 6 0.000022711 0.000059268 0.000273858 19 6 -0.000036421 -0.000155619 -0.000065846 20 1 -0.000044407 0.000019880 -0.000031815 21 1 0.000052778 0.000047277 -0.000006921 22 1 0.000025495 0.000005178 0.000019161 23 1 -0.000049560 -0.000046195 -0.000069785 24 1 0.000039254 -0.000005436 0.000003536 25 8 0.000108150 -0.000116009 0.000135056 26 1 -0.000030319 -0.000066478 0.000001917 27 1 0.000023230 0.000042880 0.000008698 28 1 -0.000017907 0.000015503 -0.000004351 29 1 -0.000021412 -0.000016660 0.000018532 30 1 0.000005961 0.000001131 0.000058936 31 1 0.000057570 -0.000010949 0.000020478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369021 RMS 0.000079779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276589 RMS 0.000061446 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= 1.13D-06 DEPred=-4.74D-06 R=-2.39D-01 Trust test=-2.39D-01 RLast= 2.51D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 -1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00340 0.00359 0.00480 0.00607 Eigenvalues --- 0.00673 0.01040 0.01511 0.01795 0.02096 Eigenvalues --- 0.02106 0.02122 0.02138 0.02159 0.02196 Eigenvalues --- 0.02307 0.02795 0.04716 0.04884 0.05230 Eigenvalues --- 0.05432 0.05543 0.05572 0.05634 0.05748 Eigenvalues --- 0.05899 0.07116 0.07235 0.09560 0.09707 Eigenvalues --- 0.12652 0.13170 0.15672 0.15815 0.15969 Eigenvalues --- 0.15997 0.16000 0.16000 0.16002 0.16011 Eigenvalues --- 0.16015 0.16105 0.16275 0.16363 0.16750 Eigenvalues --- 0.21997 0.22382 0.22896 0.23540 0.23593 Eigenvalues --- 0.24900 0.25026 0.25466 0.27085 0.27689 Eigenvalues --- 0.29695 0.30726 0.31406 0.32520 0.33882 Eigenvalues --- 0.33996 0.34084 0.34126 0.34161 0.34171 Eigenvalues --- 0.34222 0.34266 0.34291 0.34350 0.34600 Eigenvalues --- 0.34668 0.35062 0.35162 0.35197 0.35248 Eigenvalues --- 0.35860 0.36282 0.38634 0.41951 0.42295 Eigenvalues --- 0.45691 0.45866 0.46543 0.48348 0.51319 Eigenvalues --- 0.57685 0.96606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.84263108D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06378 -1.21948 0.36462 -0.97618 0.76726 Iteration 1 RMS(Cart)= 0.00475289 RMS(Int)= 0.00004544 Iteration 2 RMS(Cart)= 0.00002180 RMS(Int)= 0.00004423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84084 0.00004 0.00035 -0.00029 0.00007 2.84090 R2 2.05820 -0.00003 -0.00007 0.00000 -0.00007 2.05813 R3 2.06295 -0.00002 -0.00009 0.00002 -0.00007 2.06287 R4 2.05765 -0.00006 -0.00009 0.00000 -0.00009 2.05756 R5 2.63085 0.00005 0.00016 -0.00021 -0.00004 2.63081 R6 2.62765 0.00001 0.00023 -0.00028 -0.00005 2.62760 R7 2.62103 0.00001 0.00020 -0.00016 0.00004 2.62107 R8 2.04695 -0.00001 0.00001 -0.00003 -0.00002 2.04693 R9 2.61983 0.00002 0.00015 -0.00015 0.00000 2.61983 R10 2.04413 0.00003 -0.00003 0.00000 -0.00002 2.04411 R11 2.62675 -0.00004 0.00010 -0.00018 -0.00008 2.62667 R12 2.04609 0.00000 0.00001 -0.00004 -0.00004 2.04606 R13 2.62410 0.00009 0.00021 -0.00013 0.00009 2.62419 R14 2.83913 0.00010 0.00047 -0.00032 0.00015 2.83928 R15 2.04735 -0.00003 -0.00001 -0.00006 -0.00007 2.04728 R16 2.57637 -0.00014 0.00038 0.00013 0.00051 2.57689 R17 2.30406 -0.00019 -0.00023 -0.00007 -0.00030 2.30376 R18 2.76520 -0.00012 0.00017 -0.00010 0.00006 2.76526 R19 2.75611 0.00006 0.00053 -0.00029 0.00025 2.75636 R20 2.87406 -0.00007 0.00017 -0.00019 -0.00002 2.87404 R21 2.05885 -0.00005 0.00004 0.00001 0.00005 2.05890 R22 2.05977 -0.00002 -0.00010 -0.00001 -0.00011 2.05966 R23 2.06052 -0.00002 -0.00008 0.00005 -0.00004 2.06049 R24 2.05675 0.00007 -0.00007 0.00002 -0.00005 2.05670 R25 2.05967 -0.00004 -0.00007 0.00000 -0.00007 2.05960 R26 2.87811 0.00012 0.00050 -0.00020 0.00030 2.87841 R27 2.05053 -0.00004 -0.00010 0.00002 -0.00008 2.05044 R28 2.06251 0.00000 0.00002 -0.00009 -0.00008 2.06243 R29 2.05971 -0.00005 -0.00008 -0.00004 -0.00011 2.05960 R30 2.06039 -0.00005 -0.00015 0.00002 -0.00012 2.06026 R31 2.06069 -0.00001 -0.00003 0.00003 0.00000 2.06069 A1 1.94033 0.00000 0.00003 -0.00012 -0.00008 1.94025 A2 1.93292 -0.00008 -0.00018 -0.00021 -0.00039 1.93253 A3 1.93901 0.00002 0.00007 -0.00004 0.00003 1.93904 A4 1.87828 0.00003 -0.00005 0.00007 0.00002 1.87830 A5 1.89262 0.00000 0.00009 0.00008 0.00016 1.89279 A6 1.87832 0.00004 0.00004 0.00024 0.00028 1.87860 A7 2.10994 -0.00004 -0.00003 -0.00009 -0.00012 2.10982 A8 2.10747 0.00006 0.00016 0.00003 0.00019 2.10765 A9 2.06576 -0.00002 -0.00013 0.00006 -0.00007 2.06569 A10 2.11024 0.00003 0.00011 -0.00001 0.00009 2.11034 A11 2.08247 -0.00003 -0.00006 0.00000 -0.00006 2.08241 A12 2.09039 0.00000 -0.00005 0.00001 -0.00004 2.09035 A13 2.09711 -0.00001 -0.00005 0.00000 -0.00005 2.09706 A14 2.09327 0.00000 -0.00004 -0.00001 -0.00004 2.09322 A15 2.09279 0.00001 0.00008 0.00001 0.00009 2.09288 A16 2.08773 0.00001 0.00002 -0.00005 -0.00003 2.08770 A17 2.10342 0.00003 0.00012 -0.00001 0.00011 2.10353 A18 2.09179 -0.00003 -0.00014 0.00005 -0.00009 2.09170 A19 2.09091 0.00002 0.00000 0.00005 0.00004 2.09095 A20 2.12875 -0.00001 -0.00004 0.00016 0.00013 2.12887 A21 2.05976 -0.00001 0.00004 -0.00026 -0.00022 2.05955 A22 2.11415 -0.00002 0.00006 -0.00006 -0.00001 2.11414 A23 2.09658 0.00006 0.00014 0.00016 0.00030 2.09688 A24 2.07227 -0.00004 -0.00020 -0.00009 -0.00030 2.07198 A25 2.06654 -0.00002 -0.00012 -0.00020 -0.00032 2.06622 A26 2.08841 0.00008 -0.00006 -0.00006 -0.00012 2.08830 A27 2.12807 -0.00006 0.00014 0.00027 0.00042 2.12849 A28 2.03233 -0.00018 -0.00045 -0.00005 -0.00021 2.03212 A29 2.16751 0.00028 -0.00117 -0.00033 -0.00123 2.16628 A30 2.04283 -0.00010 -0.00102 -0.00048 -0.00117 2.04166 A31 1.94984 -0.00023 0.00008 -0.00009 -0.00001 1.94983 A32 1.89885 0.00005 0.00016 0.00023 0.00039 1.89924 A33 1.87523 0.00010 0.00051 -0.00033 0.00017 1.87541 A34 1.92003 0.00002 0.00012 0.00009 0.00021 1.92024 A35 1.92966 0.00012 -0.00059 0.00005 -0.00054 1.92912 A36 1.88855 -0.00005 -0.00028 0.00006 -0.00022 1.88833 A37 1.93217 0.00004 -0.00045 0.00028 -0.00017 1.93200 A38 1.91607 -0.00017 0.00096 -0.00033 0.00063 1.91670 A39 1.92843 0.00011 0.00013 0.00002 0.00015 1.92858 A40 1.90079 0.00002 -0.00037 -0.00006 -0.00042 1.90036 A41 1.89240 -0.00002 -0.00003 0.00008 0.00005 1.89245 A42 1.89323 0.00002 -0.00027 0.00000 -0.00026 1.89297 A43 1.96088 -0.00016 0.00016 -0.00059 -0.00043 1.96045 A44 1.91235 0.00009 -0.00020 0.00042 0.00022 1.91256 A45 1.87432 0.00005 0.00061 -0.00036 0.00025 1.87457 A46 1.91543 -0.00003 -0.00057 0.00007 -0.00049 1.91493 A47 1.93017 0.00006 0.00012 0.00012 0.00024 1.93041 A48 1.86802 -0.00001 -0.00012 0.00038 0.00027 1.86829 A49 1.93119 0.00009 0.00048 -0.00018 0.00030 1.93149 A50 1.94055 -0.00005 0.00001 -0.00007 -0.00006 1.94049 A51 1.92035 -0.00004 -0.00030 -0.00008 -0.00038 1.91997 A52 1.88907 0.00000 -0.00005 0.00019 0.00014 1.88921 A53 1.89284 -0.00002 -0.00006 0.00008 0.00002 1.89286 A54 1.88852 0.00002 -0.00009 0.00008 -0.00001 1.88851 D1 -0.55789 0.00001 -0.00075 -0.00035 -0.00110 -0.55899 D2 2.59088 0.00003 -0.00058 -0.00023 -0.00082 2.59006 D3 1.52937 -0.00001 -0.00091 -0.00047 -0.00138 1.52798 D4 -1.60505 0.00001 -0.00074 -0.00036 -0.00110 -1.60615 D5 -2.66737 0.00000 -0.00093 -0.00034 -0.00127 -2.66864 D6 0.48140 0.00002 -0.00076 -0.00022 -0.00099 0.48041 D7 -3.13249 0.00002 0.00037 0.00009 0.00047 -3.13203 D8 0.02292 0.00002 0.00031 0.00046 0.00077 0.02369 D9 0.00209 0.00000 0.00021 -0.00001 0.00020 0.00229 D10 -3.12568 0.00001 0.00014 0.00036 0.00050 -3.12518 D11 3.10802 -0.00003 -0.00026 -0.00056 -0.00081 3.10721 D12 -0.05435 -0.00002 -0.00064 -0.00024 -0.00088 -0.05523 D13 -0.02657 -0.00001 -0.00009 -0.00045 -0.00054 -0.02711 D14 3.09424 0.00000 -0.00048 -0.00013 -0.00060 3.09364 D15 0.01716 0.00001 -0.00006 0.00029 0.00023 0.01740 D16 -3.11866 0.00001 0.00006 0.00069 0.00074 -3.11791 D17 -3.13831 0.00001 0.00001 -0.00008 -0.00007 -3.13839 D18 0.00906 0.00000 0.00012 0.00031 0.00044 0.00949 D19 -0.01214 -0.00001 -0.00022 -0.00010 -0.00032 -0.01246 D20 -3.12974 -0.00005 -0.00027 0.00014 -0.00013 -3.12987 D21 3.12368 -0.00001 -0.00033 -0.00050 -0.00083 3.12285 D22 0.00608 -0.00004 -0.00039 -0.00025 -0.00064 0.00544 D23 -0.01195 0.00000 0.00033 -0.00035 -0.00002 -0.01196 D24 -3.05852 -0.00002 0.00032 0.00026 0.00058 -3.05794 D25 3.10582 0.00003 0.00039 -0.00060 -0.00021 3.10561 D26 0.05925 0.00001 0.00038 0.00001 0.00039 0.05964 D27 0.03173 0.00001 -0.00018 0.00063 0.00046 0.03218 D28 -3.08937 -0.00001 0.00020 0.00032 0.00051 -3.08885 D29 3.08202 0.00003 -0.00017 0.00007 -0.00010 3.08192 D30 -0.03908 0.00002 0.00021 -0.00025 -0.00004 -0.03911 D31 -0.98406 0.00007 0.00476 0.00255 0.00731 -0.97674 D32 2.13846 0.00001 0.00322 0.00307 0.00629 2.14475 D33 2.25093 0.00004 0.00475 0.00313 0.00788 2.25882 D34 -0.90974 -0.00001 0.00321 0.00365 0.00686 -0.90288 D35 3.11478 0.00005 -0.00162 0.00117 -0.00037 3.11441 D36 -0.33856 0.00000 -0.00797 -0.00212 -0.01018 -0.34874 D37 -0.00728 0.00010 -0.00005 0.00065 0.00069 -0.00660 D38 2.82256 0.00005 -0.00640 -0.00264 -0.00913 2.81344 D39 -1.43447 0.00014 0.00106 -0.00051 0.00057 -1.43390 D40 0.68861 0.00004 0.00137 -0.00031 0.00109 0.68970 D41 2.72940 0.00006 0.00141 -0.00030 0.00113 2.73054 D42 1.99599 0.00011 0.00721 0.00251 0.00969 2.00568 D43 -2.16411 0.00002 0.00752 0.00272 0.01021 -2.15390 D44 -0.12332 0.00003 0.00755 0.00273 0.01025 -0.11307 D45 -1.48536 0.00005 0.00479 0.00087 0.00565 -1.47970 D46 0.64857 -0.00003 0.00403 0.00086 0.00489 0.65346 D47 2.67168 0.00004 0.00412 0.00134 0.00545 2.67713 D48 1.34278 -0.00002 -0.00170 -0.00236 -0.00405 1.33872 D49 -2.80648 -0.00009 -0.00245 -0.00237 -0.00482 -2.81130 D50 -0.78337 -0.00003 -0.00236 -0.00190 -0.00425 -0.78762 D51 -1.03504 0.00000 0.00000 0.00084 0.00085 -1.03419 D52 1.06408 -0.00006 -0.00012 0.00074 0.00062 1.06470 D53 -3.13173 -0.00007 0.00025 0.00054 0.00079 -3.13094 D54 3.13734 0.00007 -0.00033 0.00055 0.00022 3.13756 D55 -1.04673 0.00002 -0.00046 0.00045 -0.00001 -1.04674 D56 1.04065 0.00001 -0.00009 0.00025 0.00016 1.04081 D57 1.05247 0.00005 0.00030 0.00040 0.00069 1.05316 D58 -3.13160 0.00000 0.00017 0.00029 0.00046 -3.13113 D59 -1.04422 -0.00002 0.00054 0.00010 0.00064 -1.04358 D60 -3.08750 0.00000 0.00040 0.00085 0.00125 -3.08626 D61 -0.98766 0.00002 0.00067 0.00092 0.00158 -0.98608 D62 1.10430 -0.00001 0.00037 0.00092 0.00128 1.10559 D63 1.06350 0.00001 0.00095 0.00066 0.00161 1.06511 D64 -3.11985 0.00004 0.00122 0.00073 0.00195 -3.11790 D65 -1.02788 0.00000 0.00091 0.00074 0.00165 -1.02623 D66 -0.99348 0.00000 0.00137 0.00007 0.00144 -0.99204 D67 1.10636 0.00003 0.00164 0.00014 0.00178 1.10814 D68 -3.08486 -0.00001 0.00133 0.00015 0.00148 -3.08338 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.021502 0.001800 NO RMS Displacement 0.004757 0.001200 NO Predicted change in Energy=-8.051758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035794 -0.056716 0.048149 2 6 0 -0.028139 -0.031014 1.551250 3 6 0 1.170243 -0.023755 2.259736 4 6 0 1.178002 -0.011429 3.646672 5 6 0 -0.016648 -0.026997 4.349910 6 6 0 -1.221517 -0.039960 3.656979 7 6 0 -1.219352 -0.022806 2.268426 8 1 0 -2.168096 0.016786 1.746877 9 6 0 -2.545555 0.049431 4.361523 10 7 0 -2.829701 -0.870912 5.326779 11 6 0 -4.115468 -0.722942 6.009565 12 6 0 -4.045161 0.309219 7.124358 13 1 0 -3.295693 0.026826 7.864251 14 1 0 -3.783318 1.281430 6.711115 15 1 0 -5.008958 0.395636 7.625849 16 1 0 -4.869867 -0.432328 5.279167 17 1 0 -4.387498 -1.699647 6.409545 18 6 0 -2.159416 -2.160474 5.450338 19 6 0 -2.785164 -3.225560 4.559191 20 1 0 -2.300744 -4.189570 4.713752 21 1 0 -3.848693 -3.340333 4.769826 22 1 0 -2.673626 -2.947380 3.510714 23 1 0 -1.108397 -2.049026 5.204847 24 1 0 -2.213224 -2.457198 6.499240 25 8 0 -3.321872 0.944710 4.075160 26 1 0 -0.017823 -0.006572 5.432445 27 1 0 2.118135 0.016273 4.180946 28 1 0 2.107369 -0.014484 1.716588 29 1 0 0.825413 0.471523 -0.358618 30 1 0 0.001790 -1.083390 -0.320870 31 1 0 -0.940200 0.402991 -0.347111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503341 0.000000 3 C 2.519271 1.392165 0.000000 4 C 3.797989 2.417840 1.387012 0.000000 5 C 4.301906 2.798686 2.403652 1.386353 0.000000 6 C 3.798667 2.420397 2.770030 2.399711 1.389976 7 C 2.516265 1.390467 2.389611 2.765321 2.403974 8 H 2.727232 2.149412 3.377747 3.847907 3.377340 9 C 4.991529 3.773789 4.269662 3.792044 2.530089 10 N 6.027667 4.775855 5.111162 4.429804 3.095115 11 C 7.254384 6.087823 6.518345 5.840406 4.476508 12 C 8.141355 6.878354 7.139738 6.283196 4.903012 13 H 8.469083 7.108743 7.166430 6.148445 4.806831 14 H 7.760778 6.515219 6.786460 5.973022 4.634121 15 H 9.075160 7.867105 8.194729 7.367363 5.986114 16 H 7.132524 6.123785 6.765118 6.278449 4.957979 17 H 7.880604 6.737312 7.135686 6.438816 5.113139 18 C 6.174076 4.927456 5.082532 4.360042 3.217783 19 C 6.160366 5.182086 5.584290 5.183630 4.235480 20 H 6.631616 5.697345 5.951803 5.540506 4.761984 21 H 6.900331 5.992282 6.518432 6.132760 5.083217 22 H 5.225271 4.398101 4.988773 4.844930 4.036388 23 H 5.631280 4.311392 4.238821 3.436180 2.451823 24 H 7.219424 5.928201 5.944988 5.061556 3.917965 25 O 5.293201 4.262726 4.940929 4.620246 3.456039 26 H 5.384559 3.881285 3.387901 2.149187 1.082728 27 H 4.660981 3.394706 2.142697 1.081696 2.141896 28 H 2.716362 2.141963 1.083191 2.142185 3.383192 29 H 1.089116 2.151440 2.687003 4.049680 4.809139 30 H 1.091626 2.147842 3.024506 4.274806 4.788788 31 H 1.088811 2.150347 3.381084 4.539694 4.806229 6 7 8 9 10 6 C 0.000000 7 C 1.388660 0.000000 8 H 2.132538 1.083372 0.000000 9 C 1.502481 2.478928 2.641952 0.000000 10 N 2.462716 3.558936 3.747189 1.363631 0.000000 11 C 3.791580 4.782656 4.744467 2.403587 1.463314 12 C 4.485266 5.628100 5.703174 3.154294 2.470090 13 H 4.691248 5.968828 6.220437 3.582223 2.731638 14 H 4.199600 5.292677 5.371398 2.927535 2.730997 15 H 5.503307 6.575575 6.540362 4.104149 3.411602 16 H 4.011970 4.749582 4.469713 2.544914 2.087319 17 H 4.511609 5.477026 5.441724 3.262886 2.070245 18 C 2.931275 3.946886 4.296063 2.493652 1.458602 19 C 3.661560 4.237570 4.336207 3.289688 2.477002 20 H 4.415967 4.950853 5.149113 4.260649 3.416005 21 H 4.362676 4.916952 4.820049 3.654501 2.728842 22 H 3.253169 3.494471 3.486110 3.117877 2.763001 23 H 2.538709 3.569376 4.165105 2.679579 2.089429 24 H 3.860696 4.981348 5.357946 3.311113 2.066643 25 O 2.357104 2.936148 2.759192 1.219096 2.259483 26 H 2.145291 3.384516 4.267039 2.745804 2.943622 27 H 3.380973 3.846827 4.929145 4.667303 5.155688 28 H 3.853213 3.372191 4.275687 5.352520 6.175889 29 H 4.536139 3.365529 3.687952 5.815610 6.890989 30 H 4.290514 3.052946 3.192863 5.449500 6.321268 31 H 4.038326 2.664632 2.457981 4.987324 6.114415 11 12 13 14 15 11 C 0.000000 12 C 1.520876 0.000000 13 H 2.161953 1.090362 0.000000 14 H 2.149419 1.088359 1.772437 0.000000 15 H 2.159147 1.089893 1.768654 1.767361 0.000000 16 H 1.089521 2.152851 3.061292 2.483553 2.492346 17 H 1.089925 2.159560 2.507771 3.056599 2.501164 18 C 2.491059 3.529556 3.449983 4.009155 4.403003 19 C 3.183770 4.545584 4.664984 5.093137 5.240488 20 H 4.121877 5.393804 5.356637 6.009936 6.069502 21 H 2.908412 4.347603 4.606412 5.013339 4.843609 22 H 3.642979 5.054204 5.309063 5.418194 5.793434 23 H 3.383571 4.227343 4.020678 4.529458 5.201154 24 H 2.620297 3.376363 3.034035 4.060471 4.150186 25 O 2.674469 3.197594 3.898770 2.697141 3.969274 26 H 4.199637 4.379697 4.081571 4.180059 5.466647 27 H 6.538203 6.836352 6.548006 6.544427 7.925070 28 H 7.593107 8.197706 8.184653 7.831021 9.259032 29 H 8.148178 8.929936 9.208520 8.478058 9.889255 30 H 7.560169 8.587700 8.893940 8.328759 9.510282 31 H 7.194261 8.091503 8.550807 7.659864 8.951142 16 17 18 19 20 16 H 0.000000 17 H 1.765370 0.000000 18 C 3.219058 2.469168 0.000000 19 C 3.559002 2.884388 1.523191 0.000000 20 H 4.586606 3.664693 2.163276 1.089893 0.000000 21 H 3.123894 2.381353 2.169981 1.090244 1.766492 22 H 3.778411 3.591298 2.155406 1.090472 1.769004 23 H 4.094862 3.510822 1.085048 2.147709 2.498959 24 H 3.556182 2.304212 1.091392 2.163627 2.489325 25 O 2.396280 3.684771 3.589511 4.232433 5.273645 26 H 4.873099 4.786992 3.037439 4.333894 4.819308 27 H 7.087983 7.087616 4.964577 5.890237 6.123683 28 H 7.845278 8.188218 6.062311 6.506019 6.770952 29 H 8.064600 8.814559 7.041348 7.133690 7.564891 30 H 7.450996 8.058791 6.256018 6.014233 6.348026 31 H 6.913396 7.871299 6.455095 6.375113 6.968144 21 22 23 24 25 21 H 0.000000 22 H 1.766509 0.000000 23 H 3.060382 2.475292 0.000000 24 H 2.538810 3.063256 1.750057 0.000000 25 O 4.372836 3.985874 3.890774 4.321833 0.000000 26 H 5.121386 4.403941 2.326537 3.458816 3.696471 27 H 6.871435 5.673925 3.965393 5.500293 5.519679 28 H 7.473834 5.888861 5.162215 6.892614 5.996630 29 H 7.916972 6.237300 6.406632 8.052387 6.089521 30 H 6.770169 5.031237 5.718262 7.301201 5.872393 31 H 6.975302 5.395606 6.071648 7.528199 5.051960 26 27 28 29 30 26 H 0.000000 27 H 2.475700 0.000000 28 H 4.280665 2.464573 0.000000 29 H 5.871629 4.741943 2.487186 0.000000 30 H 5.853251 5.094558 3.118855 1.759981 0.000000 31 H 5.867008 5.477797 3.704162 1.766980 1.759932 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 -4.018528 -0.179152 -1.406197 2 6 0 -2.919976 -0.149391 -0.380365 3 6 0 -3.194999 0.141786 0.952940 4 6 0 -2.180342 0.180487 1.897809 5 6 0 -0.867072 -0.051955 1.519302 6 6 0 -0.575550 -0.338513 0.190794 7 6 0 -1.601790 -0.403692 -0.742459 8 1 0 -1.360924 -0.676942 -1.762760 9 6 0 0.811076 -0.702538 -0.258874 10 7 0 1.829289 0.162233 0.014809 11 6 0 3.166924 -0.250832 -0.411099 12 6 0 3.808144 -1.199788 0.589593 13 1 0 3.891718 -0.728024 1.569054 14 1 0 3.204582 -2.100641 0.682882 15 1 0 4.806381 -1.485942 0.258677 16 1 0 3.092557 -0.731384 -1.386084 17 1 0 3.768063 0.651603 -0.521462 18 6 0 1.641403 1.574194 0.328790 19 6 0 1.537999 2.436427 -0.922598 20 1 0 1.454405 3.490334 -0.657721 21 1 0 2.414207 2.313033 -1.559518 22 1 0 0.655919 2.154200 -1.498281 23 1 0 0.748261 1.696741 0.932619 24 1 0 2.487848 1.887644 0.942316 25 8 0 1.000315 -1.760775 -0.833783 26 1 0 -0.071699 -0.033910 2.253711 27 1 0 -2.414794 0.386744 2.933451 28 1 0 -4.218538 0.327284 1.255032 29 1 0 -4.958120 -0.511119 -0.966723 30 1 0 -4.182886 0.815374 -1.825188 31 1 0 -3.768265 -0.846615 -2.229223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556651 0.3890600 0.3785605 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 893.5090225434 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= 2.62D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003195 0.000027 0.000249 Ang= 0.37 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) = -597.458954567 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.000017838 -0.000004515 -0.000061119 2 6 -0.000076515 0.000029385 -0.000032719 3 6 0.000061430 -0.000037045 0.000061484 4 6 -0.000005461 0.000011998 -0.000033359 5 6 0.000006417 0.000041603 0.000004840 6 6 0.000050644 0.000054689 0.000071503 7 6 -0.000009909 0.000013551 -0.000120047 8 1 -0.000007796 -0.000013780 0.000035690 9 6 -0.000168493 -0.000030717 0.000039211 10 7 0.000124825 0.000178887 -0.000065980 11 6 -0.000012594 -0.000058313 -0.000039797 12 6 -0.000061968 -0.000058720 0.000047208 13 1 0.000002427 0.000023947 -0.000015201 14 1 0.000038739 0.000011471 -0.000172741 15 1 0.000019122 0.000026879 -0.000001329 16 1 0.000010535 -0.000020967 0.000006153 17 1 -0.000029494 -0.000004117 -0.000022968 18 6 0.000041708 -0.000003161 0.000169424 19 6 -0.000008920 -0.000086993 -0.000034477 20 1 -0.000026528 -0.000006066 -0.000025200 21 1 0.000025381 0.000048584 0.000008958 22 1 0.000013980 -0.000013792 -0.000003819 23 1 -0.000012363 -0.000022300 -0.000052293 24 1 0.000031593 0.000015209 0.000005022 25 8 -0.000021269 -0.000026006 0.000182151 26 1 -0.000025415 -0.000073285 0.000010049 27 1 0.000034680 0.000020034 0.000019375 28 1 -0.000007943 0.000003893 -0.000007719 29 1 -0.000006046 -0.000001778 -0.000000090 30 1 -0.000005015 -0.000014553 0.000027801 31 1 0.000042089 -0.000004023 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182151 RMS 0.000054651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332184 RMS 0.000067461 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= 6.27D-07 DEPred=-8.05D-07 R=-7.79D-01 Trust test=-7.79D-01 RLast= 2.97D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 -1 -1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00025 0.00312 0.00361 0.00488 0.00617 Eigenvalues --- 0.00792 0.01104 0.01511 0.01786 0.02057 Eigenvalues --- 0.02085 0.02105 0.02118 0.02153 0.02168 Eigenvalues --- 0.02301 0.02989 0.04475 0.04882 0.05325 Eigenvalues --- 0.05425 0.05497 0.05544 0.05634 0.05754 Eigenvalues --- 0.06035 0.07098 0.07217 0.09468 0.09608 Eigenvalues --- 0.12758 0.13093 0.15480 0.15798 0.15963 Eigenvalues --- 0.15988 0.15998 0.16000 0.16002 0.16007 Eigenvalues --- 0.16023 0.16056 0.16178 0.16290 0.17086 Eigenvalues --- 0.21895 0.22054 0.22329 0.23372 0.23547 Eigenvalues --- 0.24257 0.24802 0.25252 0.25969 0.28420 Eigenvalues --- 0.29616 0.30724 0.31601 0.31892 0.33870 Eigenvalues --- 0.33959 0.34082 0.34101 0.34160 0.34198 Eigenvalues --- 0.34220 0.34262 0.34299 0.34342 0.34423 Eigenvalues --- 0.34676 0.35054 0.35174 0.35197 0.35240 Eigenvalues --- 0.35840 0.36886 0.37258 0.41627 0.42161 Eigenvalues --- 0.45088 0.45943 0.46495 0.47607 0.54066 Eigenvalues --- 0.56631 0.87401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.07957921D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58214 1.16702 -1.79918 0.39789 -0.34788 Iteration 1 RMS(Cart)= 0.01839553 RMS(Int)= 0.00014926 Iteration 2 RMS(Cart)= 0.00025606 RMS(Int)= 0.00002383 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84090 0.00003 0.00006 -0.00009 -0.00003 2.84087 R2 2.05813 0.00000 -0.00003 0.00001 -0.00002 2.05811 R3 2.06287 0.00000 -0.00005 0.00001 -0.00004 2.06284 R4 2.05756 -0.00004 -0.00006 -0.00001 -0.00007 2.05749 R5 2.63081 0.00009 -0.00003 -0.00008 -0.00011 2.63070 R6 2.62760 0.00002 0.00013 -0.00024 -0.00011 2.62749 R7 2.62107 0.00000 0.00023 -0.00012 0.00012 2.62119 R8 2.04693 0.00000 -0.00001 0.00000 0.00000 2.04693 R9 2.61983 0.00002 -0.00013 -0.00001 -0.00014 2.61969 R10 2.04411 0.00004 -0.00001 0.00003 0.00002 2.04413 R11 2.62667 0.00000 0.00023 -0.00018 0.00005 2.62673 R12 2.04606 0.00001 -0.00006 -0.00002 -0.00007 2.04598 R13 2.62419 0.00009 0.00002 0.00009 0.00012 2.62431 R14 2.83928 0.00005 -0.00028 -0.00004 -0.00032 2.83895 R15 2.04728 -0.00001 -0.00007 -0.00006 -0.00013 2.04715 R16 2.57689 -0.00021 0.00159 -0.00018 0.00141 2.57830 R17 2.30376 -0.00005 -0.00030 0.00000 -0.00029 2.30346 R18 2.76526 -0.00007 0.00045 0.00012 0.00057 2.76584 R19 2.75636 0.00008 0.00102 -0.00025 0.00077 2.75713 R20 2.87404 -0.00010 -0.00014 -0.00004 -0.00018 2.87386 R21 2.05890 -0.00002 0.00032 0.00010 0.00042 2.05932 R22 2.05966 0.00000 -0.00006 -0.00008 -0.00014 2.05952 R23 2.06049 -0.00001 -0.00021 0.00007 -0.00014 2.06035 R24 2.05670 0.00009 -0.00026 0.00008 -0.00018 2.05652 R25 2.05960 -0.00002 0.00003 -0.00003 0.00000 2.05960 R26 2.87841 0.00008 0.00004 0.00019 0.00023 2.87864 R27 2.05044 0.00000 -0.00009 0.00003 -0.00007 2.05037 R28 2.06243 0.00000 -0.00006 -0.00009 -0.00015 2.06228 R29 2.05960 -0.00001 0.00000 -0.00005 -0.00006 2.05954 R30 2.06026 -0.00002 -0.00013 -0.00002 -0.00015 2.06011 R31 2.06069 0.00000 0.00005 0.00005 0.00010 2.06079 A1 1.94025 0.00000 0.00006 -0.00018 -0.00012 1.94013 A2 1.93253 -0.00005 0.00009 -0.00046 -0.00038 1.93215 A3 1.93904 0.00003 0.00008 0.00007 0.00015 1.93918 A4 1.87830 0.00002 -0.00019 0.00008 -0.00011 1.87819 A5 1.89279 -0.00001 -0.00006 0.00013 0.00007 1.89286 A6 1.87860 0.00001 0.00000 0.00040 0.00040 1.87900 A7 2.10982 -0.00003 0.00003 -0.00021 -0.00017 2.10965 A8 2.10765 0.00005 0.00012 0.00016 0.00028 2.10793 A9 2.06569 -0.00002 -0.00015 0.00004 -0.00011 2.06558 A10 2.11034 0.00002 0.00010 0.00003 0.00012 2.11046 A11 2.08241 -0.00002 0.00000 -0.00004 -0.00004 2.08237 A12 2.09035 0.00000 -0.00010 0.00002 -0.00008 2.09026 A13 2.09706 -0.00001 0.00000 -0.00002 -0.00002 2.09704 A14 2.09322 0.00000 -0.00011 -0.00001 -0.00012 2.09311 A15 2.09288 0.00000 0.00010 0.00003 0.00013 2.09301 A16 2.08770 0.00001 -0.00004 -0.00004 -0.00007 2.08763 A17 2.10353 0.00002 0.00036 -0.00014 0.00022 2.10375 A18 2.09170 -0.00003 -0.00033 0.00018 -0.00016 2.09155 A19 2.09095 0.00002 -0.00003 0.00005 0.00002 2.09097 A20 2.12887 -0.00002 -0.00021 0.00044 0.00023 2.12911 A21 2.05955 0.00001 0.00019 -0.00053 -0.00033 2.05921 A22 2.11414 -0.00002 0.00011 -0.00008 0.00003 2.11417 A23 2.09688 0.00005 0.00021 0.00028 0.00048 2.09737 A24 2.07198 -0.00002 -0.00031 -0.00020 -0.00051 2.07147 A25 2.06622 0.00004 0.00008 -0.00013 -0.00005 2.06616 A26 2.08830 0.00015 -0.00016 0.00003 -0.00013 2.08817 A27 2.12849 -0.00019 0.00001 0.00011 0.00012 2.12861 A28 2.03212 -0.00033 -0.00217 0.00007 -0.00199 2.03013 A29 2.16628 0.00027 -0.00467 0.00048 -0.00407 2.16221 A30 2.04166 0.00006 -0.00164 -0.00038 -0.00186 2.03980 A31 1.94983 -0.00023 0.00054 -0.00016 0.00038 1.95021 A32 1.89924 0.00006 0.00100 0.00029 0.00129 1.90053 A33 1.87541 0.00008 0.00018 -0.00031 -0.00013 1.87528 A34 1.92024 -0.00002 -0.00010 -0.00009 -0.00019 1.92005 A35 1.92912 0.00015 -0.00146 0.00036 -0.00110 1.92803 A36 1.88833 -0.00005 -0.00014 -0.00010 -0.00024 1.88810 A37 1.93200 0.00005 -0.00048 0.00023 -0.00025 1.93175 A38 1.91670 -0.00025 0.00177 -0.00088 0.00089 1.91759 A39 1.92858 0.00008 -0.00115 0.00048 -0.00066 1.92793 A40 1.90036 0.00007 0.00011 -0.00010 0.00000 1.90037 A41 1.89245 -0.00001 0.00006 0.00013 0.00020 1.89265 A42 1.89297 0.00007 -0.00033 0.00014 -0.00018 1.89279 A43 1.96045 -0.00011 0.00017 -0.00071 -0.00054 1.95991 A44 1.91256 0.00006 -0.00017 0.00040 0.00024 1.91280 A45 1.87457 0.00002 0.00032 -0.00021 0.00011 1.87468 A46 1.91493 -0.00001 -0.00002 -0.00024 -0.00025 1.91468 A47 1.93041 0.00004 -0.00026 0.00031 0.00004 1.93045 A48 1.86829 -0.00001 -0.00005 0.00051 0.00046 1.86875 A49 1.93149 0.00008 0.00008 0.00024 0.00032 1.93181 A50 1.94049 -0.00007 -0.00028 -0.00025 -0.00053 1.93995 A51 1.91997 0.00001 0.00058 -0.00047 0.00011 1.92008 A52 1.88921 0.00001 -0.00008 0.00031 0.00023 1.88945 A53 1.89286 -0.00003 -0.00033 0.00016 -0.00017 1.89269 A54 1.88851 0.00002 0.00002 0.00003 0.00005 1.88856 D1 -0.55899 0.00000 -0.00246 0.00050 -0.00197 -0.56096 D2 2.59006 0.00002 -0.00227 0.00067 -0.00160 2.58846 D3 1.52798 0.00000 -0.00260 0.00017 -0.00243 1.52556 D4 -1.60615 0.00001 -0.00240 0.00034 -0.00206 -1.60821 D5 -2.66864 0.00000 -0.00249 0.00041 -0.00207 -2.67071 D6 0.48041 0.00002 -0.00229 0.00058 -0.00171 0.47870 D7 -3.13203 0.00002 0.00029 0.00040 0.00070 -3.13133 D8 0.02369 0.00001 0.00036 0.00059 0.00095 0.02464 D9 0.00229 0.00000 0.00011 0.00024 0.00034 0.00263 D10 -3.12518 0.00000 0.00018 0.00042 0.00060 -3.12459 D11 3.10721 -0.00003 -0.00042 -0.00073 -0.00116 3.10606 D12 -0.05523 0.00000 -0.00017 -0.00068 -0.00084 -0.05607 D13 -0.02711 -0.00001 -0.00024 -0.00056 -0.00080 -0.02791 D14 3.09364 0.00002 0.00002 -0.00051 -0.00049 3.09315 D15 0.01740 0.00001 0.00024 0.00017 0.00041 0.01780 D16 -3.11791 -0.00001 0.00026 0.00074 0.00100 -3.11692 D17 -3.13839 0.00001 0.00017 -0.00002 0.00015 -3.13824 D18 0.00949 0.00000 0.00019 0.00055 0.00074 0.01023 D19 -0.01246 -0.00001 -0.00046 -0.00024 -0.00070 -0.01316 D20 -3.12987 -0.00005 -0.00025 -0.00006 -0.00031 -3.13018 D21 3.12285 0.00000 -0.00048 -0.00082 -0.00129 3.12156 D22 0.00544 -0.00003 -0.00027 -0.00063 -0.00090 0.00454 D23 -0.01196 0.00000 0.00033 -0.00008 0.00025 -0.01171 D24 -3.05794 -0.00003 0.00090 0.00032 0.00122 -3.05673 D25 3.10561 0.00004 0.00014 -0.00027 -0.00013 3.10548 D26 0.05964 0.00001 0.00070 0.00013 0.00083 0.06047 D27 0.03218 0.00001 0.00002 0.00049 0.00051 0.03269 D28 -3.08885 -0.00002 -0.00024 0.00043 0.00019 -3.08866 D29 3.08192 0.00004 -0.00055 0.00016 -0.00038 3.08154 D30 -0.03911 0.00001 -0.00081 0.00010 -0.00070 -0.03982 D31 -0.97674 0.00008 0.02147 0.00099 0.02247 -0.95428 D32 2.14475 0.00001 0.01767 0.00164 0.01931 2.16406 D33 2.25882 0.00005 0.02204 0.00135 0.02339 2.28221 D34 -0.90288 -0.00002 0.01823 0.00201 0.02024 -0.88264 D35 3.11441 0.00003 -0.00216 0.00022 -0.00186 3.11255 D36 -0.34874 0.00003 -0.03020 0.00075 -0.02954 -0.37828 D37 -0.00660 0.00010 0.00173 -0.00045 0.00137 -0.00523 D38 2.81344 0.00010 -0.02630 0.00008 -0.02630 2.78713 D39 -1.43390 0.00018 0.00883 0.00173 0.01057 -1.42333 D40 0.68970 0.00005 0.00973 0.00171 0.01145 0.70115 D41 2.73054 0.00007 0.01019 0.00158 0.01178 2.74231 D42 2.00568 0.00013 0.03560 0.00108 0.03666 2.04235 D43 -2.15390 0.00001 0.03650 0.00106 0.03755 -2.11635 D44 -0.11307 0.00003 0.03696 0.00093 0.03788 -0.07519 D45 -1.47970 0.00002 0.01550 -0.00299 0.01248 -1.46722 D46 0.65346 -0.00001 0.01547 -0.00348 0.01196 0.66542 D47 2.67713 0.00002 0.01550 -0.00278 0.01269 2.68982 D48 1.33872 -0.00004 -0.01301 -0.00238 -0.01536 1.32337 D49 -2.81130 -0.00008 -0.01303 -0.00287 -0.01588 -2.82717 D50 -0.78762 -0.00004 -0.01300 -0.00217 -0.01515 -0.80277 D51 -1.03419 -0.00001 -0.00135 0.00064 -0.00070 -1.03490 D52 1.06470 -0.00006 -0.00038 0.00009 -0.00029 1.06441 D53 -3.13094 -0.00008 -0.00036 0.00001 -0.00036 -3.13130 D54 3.13756 0.00007 -0.00290 0.00044 -0.00246 3.13510 D55 -1.04674 0.00003 -0.00193 -0.00011 -0.00204 -1.04878 D56 1.04081 0.00001 -0.00192 -0.00020 -0.00211 1.03870 D57 1.05316 0.00004 -0.00175 0.00039 -0.00136 1.05181 D58 -3.13113 0.00000 -0.00078 -0.00016 -0.00094 -3.13207 D59 -1.04358 -0.00002 -0.00076 -0.00024 -0.00101 -1.04459 D60 -3.08626 0.00001 0.00068 0.00172 0.00240 -3.08385 D61 -0.98608 0.00002 0.00046 0.00210 0.00256 -0.98352 D62 1.10559 0.00000 0.00067 0.00168 0.00235 1.10793 D63 1.06511 0.00002 0.00078 0.00186 0.00264 1.06775 D64 -3.11790 0.00003 0.00056 0.00224 0.00280 -3.11510 D65 -1.02623 0.00000 0.00077 0.00181 0.00259 -1.02365 D66 -0.99204 0.00000 0.00102 0.00119 0.00221 -0.98983 D67 1.10814 0.00001 0.00079 0.00157 0.00236 1.11050 D68 -3.08338 -0.00001 0.00101 0.00114 0.00215 -3.08123 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.085868 0.001800 NO RMS Displacement 0.018422 0.001200 NO Predicted change in Energy=-9.118667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032823 -0.039433 0.047667 2 6 0 -0.026300 -0.023509 1.550895 3 6 0 1.171622 -0.019849 2.260066 4 6 0 1.178760 -0.017374 3.647119 5 6 0 -0.016122 -0.039859 4.349634 6 6 0 -1.220639 -0.048979 3.655973 7 6 0 -1.217800 -0.021410 2.267526 8 1 0 -2.166527 0.021205 1.746329 9 6 0 -2.545124 0.034841 4.359996 10 7 0 -2.818598 -0.876380 5.337958 11 6 0 -4.105456 -0.730096 6.019702 12 6 0 -4.047912 0.328003 7.110525 13 1 0 -3.294178 0.072265 7.855652 14 1 0 -3.799746 1.294305 6.675791 15 1 0 -5.012534 0.412359 7.610778 16 1 0 -4.866133 -0.467248 5.284974 17 1 0 -4.362933 -1.700641 6.443399 18 6 0 -2.155083 -2.170744 5.452333 19 6 0 -2.798014 -3.230017 4.566299 20 1 0 -2.320303 -4.198207 4.715308 21 1 0 -3.860315 -3.335713 4.787207 22 1 0 -2.694240 -2.951960 3.516940 23 1 0 -1.106251 -2.066013 5.194975 24 1 0 -2.199367 -2.468849 6.501205 25 8 0 -3.329983 0.919465 4.064610 26 1 0 -0.018055 -0.027430 5.432250 27 1 0 2.118670 0.008590 4.181891 28 1 0 2.109015 -0.005352 1.717497 29 1 0 0.827212 0.493885 -0.354904 30 1 0 0.008392 -1.063675 -0.327618 31 1 0 -0.938210 0.420153 -0.345380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503326 0.000000 3 C 2.519083 1.392105 0.000000 4 C 3.797956 2.417925 1.387074 0.000000 5 C 4.301999 2.798806 2.403629 1.386281 0.000000 6 C 3.798798 2.420423 2.769895 2.399623 1.390003 7 C 2.516400 1.390409 2.389434 2.765283 2.404068 8 H 2.727970 2.149596 3.377699 3.847783 3.377153 9 C 4.991328 3.773451 4.269297 3.791863 2.530126 10 N 6.037235 4.781859 5.111646 4.424443 3.087139 11 C 7.261443 6.091717 6.518195 5.836099 4.470817 12 C 8.132644 6.870692 7.133827 6.279534 4.900323 13 H 8.462478 7.101983 7.159779 6.142227 4.801081 14 H 7.739547 6.499237 6.777915 5.973179 4.637543 15 H 9.066548 7.859689 8.189061 7.363924 5.983619 16 H 7.139559 6.128968 6.767919 6.278988 4.957835 17 H 7.900307 6.749500 7.138392 6.431401 5.102628 18 C 6.185216 4.935946 5.087621 4.360081 3.214307 19 C 6.184185 5.201612 5.601955 5.194295 4.238275 20 H 6.656939 5.718747 5.973310 5.555523 4.768105 21 H 6.926644 6.011996 6.534661 6.140314 5.082514 22 H 5.253742 4.422563 5.012175 4.860953 4.043022 23 H 5.635073 4.314793 4.241366 3.437158 2.451180 24 H 7.228010 5.933590 5.945455 5.056410 3.910986 25 O 5.284561 4.257028 4.939953 4.623929 3.461678 26 H 5.384616 3.881366 3.387940 2.149222 1.082689 27 H 4.660798 3.394712 2.142690 1.081705 2.141920 28 H 2.716057 2.141882 1.083188 2.142186 3.383127 29 H 1.089105 2.151336 2.687119 4.049835 4.809238 30 H 1.091608 2.147547 3.023042 4.273528 4.788057 31 H 1.088776 2.150413 3.381323 4.540159 4.806768 6 7 8 9 10 6 C 0.000000 7 C 1.388723 0.000000 8 H 2.132222 1.083303 0.000000 9 C 1.502310 2.478585 2.640981 0.000000 10 N 2.463157 3.566663 3.759077 1.364376 0.000000 11 C 3.791214 4.787444 4.752433 2.402996 1.463618 12 C 4.479901 5.620165 5.692831 3.147971 2.470575 13 H 4.685250 5.962153 6.212731 3.575205 2.732194 14 H 4.192315 5.275447 5.346754 2.919457 2.732091 15 H 5.498344 6.567991 6.530278 4.098563 3.411732 16 H 4.014751 4.755428 4.477552 2.548482 2.088683 17 H 4.513507 5.490864 5.463645 3.264490 2.070356 18 C 2.932915 3.954887 4.305722 2.491975 1.459011 19 C 3.665490 4.251658 4.349880 3.281130 2.476991 20 H 4.421261 4.965157 5.161581 4.253879 3.416215 21 H 4.364654 4.931155 4.835779 3.643196 2.727053 22 H 3.258548 3.511273 3.500465 3.107083 2.763984 23 H 2.539693 3.572506 4.168191 2.679763 2.089928 24 H 3.861222 4.987732 5.367523 3.312520 2.067014 25 O 2.356735 2.928493 2.744982 1.218941 2.260086 26 H 2.145188 3.384508 4.266651 2.745848 2.927909 27 H 3.380959 3.846781 4.928999 4.667267 5.147454 28 H 3.853075 3.372016 4.275722 5.352142 6.176391 29 H 4.536025 3.365225 3.687963 5.814950 6.897698 30 H 4.290585 3.053627 3.195073 5.449854 6.334485 31 H 4.038648 2.664663 2.458286 4.987104 6.125128 11 12 13 14 15 11 C 0.000000 12 C 1.520782 0.000000 13 H 2.161635 1.090289 0.000000 14 H 2.149909 1.088264 1.772301 0.000000 15 H 2.158591 1.089893 1.768721 1.767169 0.000000 16 H 1.089745 2.152800 3.061128 2.484878 2.490885 17 H 1.089849 2.158632 2.505971 3.056286 2.499905 18 C 2.490247 3.546285 3.479162 4.025957 4.415465 19 C 3.173545 4.549158 4.687332 5.091454 5.238306 20 H 4.112908 5.404468 5.389538 6.016638 6.073646 21 H 2.892815 4.342328 4.620626 5.000748 4.831998 22 H 3.632084 5.050192 5.322620 5.406593 5.783826 23 H 3.385274 4.249001 4.054437 4.554060 5.218953 24 H 2.624554 3.407458 3.080649 4.093045 4.176891 25 O 2.672975 3.184783 3.884717 2.679449 3.957707 26 H 4.188757 4.379804 4.076248 4.194587 5.466646 27 H 6.531688 6.834153 6.542132 6.549827 7.923027 28 H 7.593015 8.191680 8.177864 7.822228 9.253200 29 H 8.152603 8.917789 9.196567 8.454589 9.877316 30 H 7.571228 8.585821 8.897372 8.313225 9.508234 31 H 7.201999 8.078939 8.539821 7.632127 8.938716 16 17 18 19 20 16 H 0.000000 17 H 1.765338 0.000000 18 C 3.206197 2.465321 0.000000 19 C 3.525124 2.882961 1.523311 0.000000 20 H 4.552562 3.660119 2.163587 1.089864 0.000000 21 H 3.080184 2.380978 2.169646 1.090163 1.766551 22 H 3.743910 3.593675 2.155629 1.090523 1.768911 23 H 4.086668 3.506855 1.085012 2.147604 2.500051 24 H 3.549263 2.296628 1.091311 2.163705 2.488922 25 O 2.402503 3.686540 3.585465 4.213417 5.256751 26 H 4.870215 4.764454 3.026729 4.328349 4.817648 27 H 7.087361 7.074395 4.962710 5.900011 6.138905 28 H 7.848117 8.191109 6.067987 6.526337 6.796011 29 H 8.071318 8.830088 7.051123 7.157370 7.591418 30 H 7.457741 8.084607 6.270093 6.043127 6.378026 31 H 6.922207 7.893923 6.465834 6.395874 6.989278 21 22 23 24 25 21 H 0.000000 22 H 1.766516 0.000000 23 H 3.059948 2.474351 0.000000 24 H 2.539290 3.063354 1.750262 0.000000 25 O 4.348556 3.961319 3.890473 4.323883 0.000000 26 H 5.111143 4.402642 2.322992 3.444026 3.706200 27 H 6.877430 5.689562 3.966161 5.492028 5.525510 28 H 7.493152 5.915383 5.164989 6.893101 5.995576 29 H 7.942294 6.266230 6.410344 8.058797 6.082391 30 H 6.803711 5.064629 5.722424 7.313107 5.862530 31 H 6.999192 5.419622 6.074931 7.537413 5.041617 26 27 28 29 30 26 H 0.000000 27 H 2.475941 0.000000 28 H 4.280690 2.464453 0.000000 29 H 5.871745 4.741928 2.487389 0.000000 30 H 5.852399 5.093005 3.116915 1.759887 0.000000 31 H 5.867540 5.478146 3.704335 1.766986 1.760146 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 -4.022601 -0.223412 -1.398574 2 6 0 -2.922551 -0.161560 -0.375807 3 6 0 -3.196507 0.166713 0.949010 4 6 0 -2.180610 0.235884 1.890892 5 6 0 -0.867107 -0.002380 1.517107 6 6 0 -0.576638 -0.326219 0.196931 7 6 0 -1.604132 -0.422066 -0.732381 8 1 0 -1.363370 -0.724056 -1.744498 9 6 0 0.810073 -0.699310 -0.244395 10 7 0 1.831213 0.164051 0.026537 11 6 0 3.168333 -0.261305 -0.389823 12 6 0 3.794048 -1.216062 0.615014 13 1 0 3.875592 -0.744775 1.594795 14 1 0 3.182331 -2.111641 0.704785 15 1 0 4.791738 -1.510969 0.290188 16 1 0 3.098121 -0.740665 -1.365952 17 1 0 3.778666 0.635524 -0.494529 18 6 0 1.644823 1.586328 0.293183 19 6 0 1.558721 2.407819 -0.986745 20 1 0 1.478361 3.470284 -0.757584 21 1 0 2.440622 2.258613 -1.609999 22 1 0 0.680889 2.111601 -1.561988 23 1 0 0.745163 1.731303 0.882118 24 1 0 2.485426 1.916628 0.905758 25 8 0 0.997627 -1.764205 -0.807103 26 1 0 -0.070580 0.039597 2.249226 27 1 0 -2.414534 0.470017 2.920721 28 1 0 -4.220247 0.357104 1.247348 29 1 0 -4.960075 -0.547140 -0.948581 30 1 0 -4.191662 0.759005 -1.843416 31 1 0 -3.771064 -0.911725 -2.203798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557575 0.3889437 0.3783496 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 893.5439408371 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= 2.62D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.012079 0.000319 0.000986 Ang= 1.39 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) = -597.458958522 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 -0.000016903 -0.000005835 -0.000061430 2 6 -0.000103028 0.000027087 -0.000029516 3 6 0.000086731 -0.000033868 0.000070875 4 6 0.000013861 0.000015910 -0.000045421 5 6 -0.000024326 0.000031762 0.000011141 6 6 0.000064498 0.000067130 0.000115324 7 6 -0.000020827 0.000007253 -0.000150257 8 1 -0.000013523 -0.000016593 0.000032023 9 6 -0.000065963 -0.000095255 0.000111108 10 7 0.000082708 0.000089799 -0.000173538 11 6 -0.000041633 0.000002055 -0.000020517 12 6 -0.000052899 -0.000010697 0.000087732 13 1 0.000000361 0.000010062 -0.000008096 14 1 0.000053896 0.000006072 -0.000258673 15 1 0.000012499 0.000023501 0.000000027 16 1 -0.000013483 -0.000016922 0.000000945 17 1 -0.000011660 -0.000008905 -0.000008576 18 6 0.000070507 0.000005236 0.000177296 19 6 -0.000012405 -0.000115384 -0.000032240 20 1 -0.000026680 -0.000010239 -0.000023810 21 1 0.000020485 0.000055681 0.000012817 22 1 0.000008574 -0.000010949 -0.000014904 23 1 -0.000004993 -0.000008665 -0.000061672 24 1 0.000040422 0.000020940 0.000006730 25 8 -0.000106746 0.000063324 0.000234700 26 1 -0.000011982 -0.000075343 0.000018080 27 1 0.000044480 0.000008174 0.000024514 28 1 0.000000124 -0.000005404 -0.000015646 29 1 0.000003924 0.000002748 -0.000006961 30 1 -0.000013242 -0.000025409 0.000019106 31 1 0.000037221 0.000002735 -0.000011162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258673 RMS 0.000063970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481428 RMS 0.000091704 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= -3.95D-06 DEPred=-9.12D-06 R= 4.34D-01 Trust test= 4.34D-01 RLast= 9.64D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 1 -1 -1 -1 -1 1 1 1 0 -1 1 0 Eigenvalues --- -0.00080 0.00150 0.00344 0.00377 0.00563 Eigenvalues --- 0.00671 0.00928 0.01506 0.01776 0.02038 Eigenvalues --- 0.02082 0.02103 0.02120 0.02152 0.02165 Eigenvalues --- 0.02305 0.02725 0.04169 0.04664 0.04951 Eigenvalues --- 0.05373 0.05441 0.05525 0.05617 0.05686 Eigenvalues --- 0.05745 0.07098 0.07208 0.09428 0.09600 Eigenvalues --- 0.12828 0.13040 0.15341 0.15748 0.15891 Eigenvalues --- 0.15957 0.15996 0.15998 0.16000 0.16005 Eigenvalues --- 0.16018 0.16020 0.16170 0.16192 0.16642 Eigenvalues --- 0.21644 0.21945 0.22132 0.23279 0.23508 Eigenvalues --- 0.23904 0.24849 0.25162 0.25956 0.27995 Eigenvalues --- 0.29240 0.29785 0.31384 0.31537 0.33878 Eigenvalues --- 0.33950 0.34046 0.34092 0.34126 0.34155 Eigenvalues --- 0.34215 0.34219 0.34264 0.34350 0.34360 Eigenvalues --- 0.34615 0.35053 0.35166 0.35194 0.35230 Eigenvalues --- 0.35538 0.36044 0.37377 0.41531 0.41960 Eigenvalues --- 0.43570 0.45913 0.46328 0.47034 0.49051 Eigenvalues --- 0.56644 0.89325 Use linear search instead of GDIIS. RFO step: Lambda=-8.55655307D-04 EMin=-7.99746150D-04 I= 1 Eig= -8.00D-04 Dot1= -2.71D-05 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.71D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 1.06D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02654779 RMS(Int)= 0.00038038 Iteration 2 RMS(Cart)= 0.00054618 RMS(Int)= 0.00000836 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84087 0.00005 0.00000 0.00023 0.00023 2.84111 R2 2.05811 0.00001 0.00000 0.00002 0.00002 2.05813 R3 2.06284 0.00001 0.00000 0.00002 0.00002 2.06286 R4 2.05749 -0.00003 0.00000 0.00013 0.00013 2.05762 R5 2.63070 0.00012 0.00000 -0.00038 -0.00038 2.63032 R6 2.62749 0.00003 0.00000 0.00021 0.00021 2.62771 R7 2.62119 0.00001 0.00000 0.00039 0.00039 2.62158 R8 2.04693 0.00001 0.00000 0.00009 0.00009 2.04702 R9 2.61969 0.00005 0.00000 0.00001 0.00001 2.61970 R10 2.04413 0.00005 0.00000 0.00000 0.00000 2.04413 R11 2.62673 0.00001 0.00000 0.00009 0.00009 2.62682 R12 2.04598 0.00002 0.00000 0.00002 0.00002 2.04600 R13 2.62431 0.00013 0.00000 -0.00006 -0.00006 2.62424 R14 2.83895 0.00006 0.00000 0.00005 0.00005 2.83901 R15 2.04715 -0.00001 0.00000 -0.00005 -0.00005 2.04710 R16 2.57830 -0.00028 0.00000 0.00162 0.00162 2.57992 R17 2.30346 0.00006 0.00000 0.00002 0.00002 2.30348 R18 2.76584 -0.00005 0.00000 0.00134 0.00134 2.76718 R19 2.75713 0.00010 0.00000 0.00078 0.00078 2.75791 R20 2.87386 -0.00011 0.00000 0.00021 0.00021 2.87408 R21 2.05932 0.00001 0.00000 0.00094 0.00094 2.06026 R22 2.05952 0.00001 0.00000 -0.00013 -0.00013 2.05938 R23 2.06035 -0.00001 0.00000 -0.00012 -0.00012 2.06023 R24 2.05652 0.00012 0.00000 -0.00035 -0.00035 2.05617 R25 2.05960 -0.00001 0.00000 0.00001 0.00001 2.05961 R26 2.87864 0.00011 0.00000 0.00007 0.00007 2.87871 R27 2.05037 0.00001 0.00000 0.00005 0.00005 2.05042 R28 2.06228 0.00000 0.00000 -0.00025 -0.00025 2.06203 R29 2.05954 -0.00001 0.00000 -0.00012 -0.00012 2.05942 R30 2.06011 -0.00002 0.00000 0.00004 0.00004 2.06015 R31 2.06079 0.00002 0.00000 0.00026 0.00026 2.06105 A1 1.94013 0.00000 0.00000 -0.00027 -0.00027 1.93986 A2 1.93215 -0.00004 0.00000 -0.00025 -0.00025 1.93190 A3 1.93918 0.00004 0.00000 -0.00006 -0.00006 1.93913 A4 1.87819 0.00002 0.00000 0.00008 0.00008 1.87827 A5 1.89286 -0.00002 0.00000 0.00015 0.00015 1.89301 A6 1.87900 0.00001 0.00000 0.00038 0.00038 1.87938 A7 2.10965 -0.00004 0.00000 -0.00012 -0.00012 2.10953 A8 2.10793 0.00006 0.00000 0.00014 0.00014 2.10807 A9 2.06558 -0.00001 0.00000 -0.00001 -0.00001 2.06557 A10 2.11046 0.00002 0.00000 0.00011 0.00011 2.11057 A11 2.08237 -0.00002 0.00000 -0.00008 -0.00008 2.08229 A12 2.09026 0.00000 0.00000 -0.00004 -0.00004 2.09022 A13 2.09704 -0.00001 0.00000 -0.00006 -0.00006 2.09699 A14 2.09311 0.00001 0.00000 -0.00017 -0.00017 2.09294 A15 2.09301 0.00000 0.00000 0.00021 0.00021 2.09322 A16 2.08763 0.00001 0.00000 -0.00014 -0.00014 2.08749 A17 2.10375 0.00001 0.00000 0.00029 0.00029 2.10404 A18 2.09155 -0.00002 0.00000 -0.00020 -0.00020 2.09135 A19 2.09097 0.00002 0.00000 0.00018 0.00018 2.09115 A20 2.12911 -0.00001 0.00000 -0.00061 -0.00061 2.12850 A21 2.05921 0.00000 0.00000 0.00019 0.00019 2.05940 A22 2.11417 -0.00003 0.00000 -0.00008 -0.00008 2.11409 A23 2.09737 0.00005 0.00000 0.00002 0.00002 2.09738 A24 2.07147 -0.00002 0.00000 0.00003 0.00003 2.07150 A25 2.06616 0.00007 0.00000 -0.00082 -0.00083 2.06534 A26 2.08817 0.00020 0.00000 -0.00009 -0.00010 2.08807 A27 2.12861 -0.00028 0.00000 0.00078 0.00078 2.12938 A28 2.03013 -0.00048 0.00000 -0.00181 -0.00186 2.02827 A29 2.16221 0.00032 0.00000 -0.00443 -0.00448 2.15773 A30 2.03980 0.00018 0.00000 0.00060 0.00054 2.04035 A31 1.95021 -0.00031 0.00000 0.00046 0.00046 1.95066 A32 1.90053 0.00010 0.00000 0.00223 0.00223 1.90276 A33 1.87528 0.00009 0.00000 -0.00101 -0.00101 1.87426 A34 1.92005 -0.00004 0.00000 -0.00040 -0.00040 1.91965 A35 1.92803 0.00021 0.00000 -0.00136 -0.00136 1.92667 A36 1.88810 -0.00005 0.00000 0.00011 0.00011 1.88821 A37 1.93175 0.00006 0.00000 -0.00040 -0.00040 1.93135 A38 1.91759 -0.00036 0.00000 -0.00071 -0.00071 1.91688 A39 1.92793 0.00009 0.00000 -0.00096 -0.00096 1.92697 A40 1.90037 0.00012 0.00000 0.00147 0.00147 1.90184 A41 1.89265 -0.00001 0.00000 0.00028 0.00028 1.89293 A42 1.89279 0.00011 0.00000 0.00037 0.00037 1.89316 A43 1.95991 -0.00006 0.00000 -0.00006 -0.00006 1.95984 A44 1.91280 0.00003 0.00000 -0.00090 -0.00090 1.91190 A45 1.87468 0.00001 0.00000 0.00021 0.00021 1.87489 A46 1.91468 -0.00001 0.00000 0.00059 0.00059 1.91527 A47 1.93045 0.00003 0.00000 0.00015 0.00015 1.93060 A48 1.86875 0.00000 0.00000 -0.00001 -0.00001 1.86874 A49 1.93181 0.00007 0.00000 0.00038 0.00038 1.93219 A50 1.93995 -0.00008 0.00000 -0.00052 -0.00052 1.93943 A51 1.92008 0.00001 0.00000 -0.00015 -0.00015 1.91993 A52 1.88945 0.00001 0.00000 0.00032 0.00032 1.88977 A53 1.89269 -0.00003 0.00000 -0.00010 -0.00010 1.89258 A54 1.88856 0.00002 0.00000 0.00008 0.00008 1.88863 D1 -0.56096 0.00000 0.00000 -0.00065 -0.00065 -0.56160 D2 2.58846 0.00002 0.00000 -0.00151 -0.00151 2.58695 D3 1.52556 0.00000 0.00000 -0.00089 -0.00089 1.52467 D4 -1.60821 0.00002 0.00000 -0.00175 -0.00175 -1.60996 D5 -2.67071 0.00000 0.00000 -0.00062 -0.00062 -2.67133 D6 0.47870 0.00002 0.00000 -0.00148 -0.00148 0.47722 D7 -3.13133 0.00001 0.00000 -0.00120 -0.00120 -3.13252 D8 0.02464 0.00001 0.00000 -0.00012 -0.00012 0.02452 D9 0.00263 0.00000 0.00000 -0.00036 -0.00036 0.00227 D10 -3.12459 -0.00001 0.00000 0.00072 0.00072 -3.12387 D11 3.10606 -0.00002 0.00000 0.00104 0.00104 3.10710 D12 -0.05607 0.00000 0.00000 -0.00084 -0.00084 -0.05691 D13 -0.02791 0.00000 0.00000 0.00020 0.00020 -0.02770 D14 3.09315 0.00002 0.00000 -0.00168 -0.00168 3.09147 D15 0.01780 0.00001 0.00000 -0.00008 -0.00008 0.01772 D16 -3.11692 -0.00001 0.00000 0.00214 0.00214 -3.11478 D17 -3.13824 0.00002 0.00000 -0.00116 -0.00116 -3.13940 D18 0.01023 0.00000 0.00000 0.00105 0.00105 0.01129 D19 -0.01316 -0.00001 0.00000 0.00067 0.00067 -0.01249 D20 -3.13018 -0.00005 0.00000 0.00289 0.00289 -3.12729 D21 3.12156 0.00001 0.00000 -0.00154 -0.00154 3.12001 D22 0.00454 -0.00003 0.00000 0.00068 0.00068 0.00521 D23 -0.01171 0.00000 0.00000 -0.00082 -0.00082 -0.01254 D24 -3.05673 -0.00003 0.00000 0.00217 0.00217 -3.05455 D25 3.10548 0.00005 0.00000 -0.00302 -0.00302 3.10246 D26 0.06047 0.00001 0.00000 -0.00003 -0.00003 0.06044 D27 0.03269 0.00000 0.00000 0.00039 0.00039 0.03308 D28 -3.08866 -0.00002 0.00000 0.00225 0.00225 -3.08642 D29 3.08154 0.00004 0.00000 -0.00253 -0.00253 3.07901 D30 -0.03982 0.00002 0.00000 -0.00067 -0.00067 -0.04049 D31 -0.95428 0.00011 0.00000 0.01624 0.01624 -0.93804 D32 2.16406 0.00000 0.00000 0.00997 0.00997 2.17403 D33 2.28221 0.00007 0.00000 0.01918 0.01918 2.30139 D34 -0.88264 -0.00003 0.00000 0.01291 0.01291 -0.86973 D35 3.11255 0.00001 0.00000 -0.00546 -0.00547 3.10707 D36 -0.37828 0.00007 0.00000 -0.02392 -0.02390 -0.40218 D37 -0.00523 0.00011 0.00000 0.00098 0.00097 -0.00426 D38 2.78713 0.00017 0.00000 -0.01748 -0.01746 2.76967 D39 -1.42333 0.00028 0.00000 0.03532 0.03531 -1.38802 D40 0.70115 0.00010 0.00000 0.03663 0.03663 0.73778 D41 2.74231 0.00014 0.00000 0.03739 0.03738 2.77969 D42 2.04235 0.00018 0.00000 0.05345 0.05346 2.09581 D43 -2.11635 0.00000 0.00000 0.05477 0.05478 -2.06157 D44 -0.07519 0.00004 0.00000 0.05552 0.05553 -0.01966 D45 -1.46722 0.00001 0.00000 0.01202 0.01202 -1.45521 D46 0.66542 -0.00002 0.00000 0.01209 0.01209 0.67751 D47 2.68982 0.00000 0.00000 0.01173 0.01173 2.70155 D48 1.32337 -0.00005 0.00000 -0.00698 -0.00698 1.31639 D49 -2.82717 -0.00008 0.00000 -0.00691 -0.00690 -2.83408 D50 -0.80277 -0.00005 0.00000 -0.00727 -0.00727 -0.81004 D51 -1.03490 -0.00002 0.00000 -0.00332 -0.00332 -1.03822 D52 1.06441 -0.00007 0.00000 -0.00220 -0.00220 1.06221 D53 -3.13130 -0.00010 0.00000 -0.00279 -0.00279 -3.13409 D54 3.13510 0.00009 0.00000 -0.00617 -0.00617 3.12892 D55 -1.04878 0.00004 0.00000 -0.00506 -0.00506 -1.05384 D56 1.03870 0.00001 0.00000 -0.00564 -0.00564 1.03305 D57 1.05181 0.00004 0.00000 -0.00521 -0.00521 1.04660 D58 -3.13207 -0.00001 0.00000 -0.00409 -0.00409 -3.13617 D59 -1.04459 -0.00004 0.00000 -0.00468 -0.00468 -1.04927 D60 -3.08385 0.00001 0.00000 -0.00197 -0.00197 -3.08583 D61 -0.98352 0.00002 0.00000 -0.00165 -0.00165 -0.98518 D62 1.10793 0.00000 0.00000 -0.00199 -0.00199 1.10594 D63 1.06775 0.00002 0.00000 -0.00120 -0.00120 1.06655 D64 -3.11510 0.00003 0.00000 -0.00088 -0.00088 -3.11598 D65 -1.02365 0.00000 0.00000 -0.00122 -0.00122 -1.02486 D66 -0.98983 0.00001 0.00000 -0.00164 -0.00164 -0.99147 D67 1.11050 0.00001 0.00000 -0.00132 -0.00132 1.10918 D68 -3.08123 -0.00001 0.00000 -0.00166 -0.00166 -3.08289 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.138998 0.001800 NO RMS Displacement 0.026538 0.001200 NO Predicted change in Energy=-3.339560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032575 -0.018294 0.050353 2 6 0 -0.026274 -0.016631 1.553787 3 6 0 1.171463 -0.017838 2.262889 4 6 0 1.178735 -0.027098 3.650118 5 6 0 -0.016100 -0.056570 4.352460 6 6 0 -1.220569 -0.061676 3.658578 7 6 0 -1.217875 -0.022168 2.270453 8 1 0 -2.166598 0.025515 1.749740 9 6 0 -2.544744 0.017781 4.363749 10 7 0 -2.809030 -0.888418 5.350065 11 6 0 -4.093953 -0.740763 6.036672 12 6 0 -4.049701 0.359692 7.085560 13 1 0 -3.287846 0.145820 7.835515 14 1 0 -3.821896 1.312302 6.611688 15 1 0 -5.013402 0.445378 7.587376 16 1 0 -4.867451 -0.522543 5.299983 17 1 0 -4.327040 -1.698719 6.501008 18 6 0 -2.151463 -2.187347 5.451599 19 6 0 -2.808178 -3.238266 4.565660 20 1 0 -2.333517 -4.209547 4.703402 21 1 0 -3.868642 -3.340105 4.797065 22 1 0 -2.713931 -2.953906 3.516949 23 1 0 -1.104503 -2.085979 5.185323 24 1 0 -2.187636 -2.490879 6.499085 25 8 0 -3.334042 0.897886 4.066650 26 1 0 -0.018385 -0.050619 5.435140 27 1 0 2.118705 -0.002762 4.184860 28 1 0 2.108835 0.003161 1.720398 29 1 0 0.826429 0.520781 -0.346737 30 1 0 0.011199 -1.038928 -0.334380 31 1 0 -0.938991 0.443070 -0.338412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503448 0.000000 3 C 2.518933 1.391906 0.000000 4 C 3.798113 2.418008 1.387279 0.000000 5 C 4.302309 2.798976 2.403771 1.386284 0.000000 6 C 3.799013 2.420436 2.769781 2.399568 1.390052 7 C 2.516703 1.390522 2.389354 2.765365 2.404205 8 H 2.728349 2.149688 3.377552 3.847787 3.377208 9 C 4.991761 3.773560 4.269084 3.791514 2.529762 10 N 6.045889 4.787010 5.112034 4.419724 3.080202 11 C 7.269991 6.096444 6.518333 5.831483 4.464703 12 C 8.110136 6.850554 7.117671 6.268047 4.890097 13 H 8.439933 7.079855 7.139075 6.123545 4.782986 14 H 7.692890 6.461824 6.753885 5.964159 4.632710 15 H 9.046013 7.841498 8.174184 7.353081 5.974083 16 H 7.154643 6.142225 6.778433 6.286803 4.964931 17 H 7.929515 6.767644 7.142868 6.421484 5.088921 18 C 6.194186 4.941798 5.090823 4.359155 3.210622 19 C 6.201628 5.214335 5.613507 5.200509 4.238437 20 H 6.671717 5.729222 5.984264 5.562212 4.768732 21 H 6.948461 6.027281 6.546921 6.145529 5.081472 22 H 5.274920 4.439041 5.028863 4.872042 4.046101 23 H 5.638463 4.316576 4.242387 3.436425 2.448833 24 H 7.234923 5.937117 5.945152 5.051661 3.905051 25 O 5.279177 4.253486 4.938793 4.625392 3.464305 26 H 5.384903 3.881510 3.388214 2.149408 1.082699 27 H 4.660729 3.394654 2.142771 1.081705 2.142050 28 H 2.715722 2.141692 1.083237 2.142387 3.383293 29 H 1.089114 2.151257 2.686877 4.049586 4.808913 30 H 1.091618 2.147480 3.022357 4.273543 4.788762 31 H 1.088846 2.150534 3.381305 4.540286 4.806834 6 7 8 9 10 6 C 0.000000 7 C 1.388690 0.000000 8 H 2.132191 1.083278 0.000000 9 C 1.502338 2.478722 2.641231 0.000000 10 N 2.463299 3.572979 3.769660 1.365234 0.000000 11 C 3.791151 4.792975 4.762317 2.402938 1.464328 12 C 4.463827 5.599135 5.668221 3.128906 2.471636 13 H 4.665136 5.939943 6.189373 3.552711 2.734296 14 H 4.168402 5.235270 5.294749 2.891389 2.731438 15 H 5.484354 6.549374 6.508347 4.082754 3.412305 16 H 4.025713 4.769469 4.494353 2.561924 2.091284 17 H 4.517686 5.511382 5.496822 3.269684 2.070172 18 C 2.932570 3.959707 4.312859 2.490116 1.459425 19 C 3.665245 4.259146 4.358130 3.272920 2.477313 20 H 4.419858 4.969713 5.166018 4.246209 3.416751 21 H 4.365380 4.941563 4.848767 3.635364 2.727519 22 H 3.258096 3.519521 3.507072 3.094612 2.763260 23 H 2.538153 3.573323 4.170094 2.678635 2.089666 24 H 3.860664 4.991623 5.374845 3.313693 2.067428 25 O 2.356703 2.924206 2.737157 1.218951 2.261343 26 H 2.145120 3.384499 4.266473 2.745004 2.914934 27 H 3.381005 3.846830 4.928939 4.666924 5.140493 28 H 3.853009 3.371973 4.275593 5.351945 6.176957 29 H 4.535637 3.365064 3.687643 5.814335 6.903330 30 H 4.291386 3.054436 3.196779 5.451779 6.347383 31 H 4.038563 2.664658 2.457997 4.986946 6.134223 11 12 13 14 15 11 C 0.000000 12 C 1.520896 0.000000 13 H 2.161405 1.090228 0.000000 14 H 2.149356 1.088078 1.773032 0.000000 15 H 2.158008 1.089899 1.768856 1.767261 0.000000 16 H 1.090243 2.152983 3.061173 2.486043 2.488039 17 H 1.089779 2.157701 2.502629 3.055105 2.499687 18 C 2.491623 3.572191 3.523931 4.047678 4.436607 19 C 3.170901 4.564710 4.730124 5.091318 5.250049 20 H 4.112081 5.431198 5.448862 6.028901 6.096509 21 H 2.888594 4.354135 4.660599 4.993990 4.840062 22 H 3.626495 5.049673 5.346746 5.385678 5.780231 23 H 3.386918 4.273921 4.095294 4.578979 5.239954 24 H 2.628835 3.454996 3.154154 4.140974 4.217930 25 O 2.672755 3.148911 3.843447 2.624302 3.926898 26 H 4.177127 4.375357 4.060759 4.208148 5.461531 27 H 6.524643 6.826029 6.525347 6.550544 7.914853 28 H 7.593301 8.175552 8.157155 7.798214 9.238141 29 H 8.157791 8.890536 9.166085 8.405540 9.851876 30 H 7.584951 8.573364 8.890136 8.274585 9.497579 31 H 7.210891 8.049773 8.509910 7.574338 8.911731 16 17 18 19 20 16 H 0.000000 17 H 1.765756 0.000000 18 C 3.189224 2.464377 0.000000 19 C 3.486400 2.902192 1.523349 0.000000 20 H 4.513395 3.675566 2.163847 1.089800 0.000000 21 H 3.031370 2.409918 2.169325 1.090185 1.766724 22 H 3.705184 3.616936 2.155656 1.090659 1.768904 23 H 4.076427 3.502249 1.085036 2.148082 2.500453 24 H 3.534629 2.281353 1.091177 2.163745 2.489896 25 O 2.426947 3.695200 3.582630 4.199201 5.243317 26 H 4.873851 4.734640 3.019255 4.324354 4.815803 27 H 7.093663 7.056093 4.960985 5.906579 6.147212 28 H 7.858649 8.195799 6.072094 6.540595 6.810266 29 H 8.086671 8.853024 7.058505 7.174430 7.606916 30 H 7.470873 8.122696 6.282796 6.066001 6.397638 31 H 6.939504 7.927409 6.474057 6.410618 7.000818 21 22 23 24 25 21 H 0.000000 22 H 1.766693 0.000000 23 H 3.060072 2.475284 0.000000 24 H 2.538472 3.063416 1.750169 0.000000 25 O 4.333575 3.939925 3.889180 4.326050 0.000000 26 H 5.104149 4.401648 2.320506 3.434020 3.710257 27 H 6.881932 5.701731 3.966080 5.485520 5.527892 28 H 7.508232 5.935564 5.166793 6.893167 5.994192 29 H 7.962966 6.287740 6.413063 8.063496 6.076982 30 H 6.832299 5.091779 5.727847 7.323885 5.857555 31 H 7.019145 5.436329 6.077428 7.544438 5.034650 26 27 28 29 30 26 H 0.000000 27 H 2.476418 0.000000 28 H 4.281036 2.464490 0.000000 29 H 5.871143 4.741250 2.487075 0.000000 30 H 5.853631 5.093011 3.115789 1.759955 0.000000 31 H 5.867295 5.477980 3.704249 1.767148 1.760453 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 -4.023884 -0.254446 -1.394128 2 6 0 -2.922563 -0.170267 -0.374147 3 6 0 -3.196542 0.176904 0.945630 4 6 0 -2.179874 0.265367 1.885366 5 6 0 -0.865659 0.027570 1.513783 6 6 0 -0.575173 -0.314378 0.198133 7 6 0 -1.603154 -0.429536 -0.728394 8 1 0 -1.362240 -0.747333 -1.735597 9 6 0 0.812517 -0.690225 -0.237843 10 7 0 1.834341 0.172002 0.038390 11 6 0 3.173207 -0.260665 -0.367189 12 6 0 3.768476 -1.252700 0.620052 13 1 0 3.842464 -0.809464 1.613363 14 1 0 3.141584 -2.140358 0.674677 15 1 0 4.766309 -1.553756 0.301346 16 1 0 3.116132 -0.710331 -1.358740 17 1 0 3.797308 0.630268 -0.433167 18 6 0 1.645419 1.599479 0.276171 19 6 0 1.570250 2.396198 -1.020047 20 1 0 1.485768 3.462705 -0.812467 21 1 0 2.458494 2.236241 -1.631554 22 1 0 0.698425 2.087144 -1.597925 23 1 0 0.740562 1.754484 0.854541 24 1 0 2.480322 1.941818 0.889692 25 8 0 1.000972 -1.758121 -0.794553 26 1 0 -0.068657 0.081857 2.244589 27 1 0 -2.414260 0.512204 2.912118 28 1 0 -4.221028 0.365986 1.242413 29 1 0 -4.958464 -0.577272 -0.937495 30 1 0 -4.199809 0.720247 -1.853098 31 1 0 -3.769202 -0.953289 -2.189326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2533518 0.3895429 0.3784387 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 893.6819376373 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= 2.62D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005419 0.000465 0.000678 Ang= 0.63 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) = -597.458978355 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 -0.000048148 -0.000016371 0.000000733 2 6 -0.000264400 0.000035523 -0.000086778 3 6 0.000192661 -0.000044243 0.000194207 4 6 -0.000030403 0.000113036 -0.000113773 5 6 0.000056762 0.000077011 -0.000054505 6 6 -0.000066936 0.000146533 0.000060029 7 6 0.000090989 0.000057577 -0.000225534 8 1 -0.000025748 -0.000075137 0.000058898 9 6 0.000232195 0.000043519 0.000552745 10 7 -0.000043933 0.000337676 -0.000275348 11 6 0.000121395 -0.000050542 -0.000066558 12 6 -0.000059283 0.000003590 -0.000037229 13 1 -0.000009645 0.000011472 -0.000049228 14 1 0.000056491 0.000019070 -0.000099798 15 1 0.000016948 0.000006858 -0.000008007 16 1 0.000003932 0.000033472 0.000006086 17 1 -0.000029627 0.000006773 -0.000110140 18 6 0.000028492 0.000084799 0.000159210 19 6 -0.000060961 -0.000039509 -0.000049644 20 1 -0.000014316 -0.000034558 -0.000006089 21 1 0.000013565 0.000062436 0.000026862 22 1 0.000001206 -0.000041032 0.000027047 23 1 -0.000048850 -0.000103317 -0.000098826 24 1 0.000033415 0.000018386 0.000007869 25 8 -0.000227700 -0.000392049 0.000169838 26 1 0.000007238 -0.000159532 -0.000006355 27 1 0.000037929 -0.000035387 0.000033477 28 1 -0.000016361 -0.000025252 0.000010342 29 1 -0.000006546 -0.000007840 -0.000022646 30 1 -0.000021445 -0.000005333 0.000006279 31 1 0.000081084 -0.000027630 -0.000003165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552745 RMS 0.000116237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725399 RMS 0.000130445 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 Update second derivatives using D2CorX and points 1 3 2 4 5 6 8 9 10 11 12 13 14 15 7 16 ITU= 0 0 -1 -1 1 -1 -1 -1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00320 0.00358 0.00542 0.00616 Eigenvalues --- 0.00867 0.01028 0.01512 0.01811 0.02065 Eigenvalues --- 0.02088 0.02099 0.02126 0.02160 0.02180 Eigenvalues --- 0.02329 0.03352 0.04487 0.04748 0.05209 Eigenvalues --- 0.05442 0.05470 0.05534 0.05634 0.05747 Eigenvalues --- 0.05886 0.07094 0.07260 0.09467 0.09645 Eigenvalues --- 0.12804 0.13197 0.14760 0.15624 0.15953 Eigenvalues --- 0.15994 0.15996 0.15999 0.16002 0.16017 Eigenvalues --- 0.16026 0.16045 0.16162 0.16278 0.16651 Eigenvalues --- 0.21803 0.22055 0.22452 0.23315 0.23558 Eigenvalues --- 0.24140 0.24875 0.25152 0.26084 0.27659 Eigenvalues --- 0.29006 0.29779 0.30769 0.31547 0.33881 Eigenvalues --- 0.34020 0.34070 0.34100 0.34145 0.34193 Eigenvalues --- 0.34222 0.34254 0.34351 0.34421 0.34437 Eigenvalues --- 0.34775 0.35071 0.35183 0.35186 0.35252 Eigenvalues --- 0.35325 0.36514 0.37854 0.41753 0.42114 Eigenvalues --- 0.45815 0.45962 0.46450 0.48182 0.54692 Eigenvalues --- 0.79450 0.89657 RFO step: Lambda=-1.19894984D-05 EMin= 4.99289171D-05 Quartic linear search produced a step of -0.65537. Iteration 1 RMS(Cart)= 0.09541644 RMS(Int)= 0.00420115 Iteration 2 RMS(Cart)= 0.00694620 RMS(Int)= 0.00025380 Iteration 3 RMS(Cart)= 0.00002233 RMS(Int)= 0.00025336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84111 0.00001 0.00059 -0.00089 -0.00030 2.84081 R2 2.05813 0.00000 -0.00008 -0.00002 -0.00011 2.05802 R3 2.06286 0.00000 -0.00007 0.00004 -0.00003 2.06283 R4 2.05762 -0.00008 -0.00020 0.00008 -0.00013 2.05749 R5 2.63032 0.00022 0.00089 -0.00021 0.00068 2.63100 R6 2.62771 -0.00006 0.00043 -0.00046 -0.00003 2.62768 R7 2.62158 -0.00009 -0.00020 -0.00079 -0.00099 2.62059 R8 2.04702 -0.00002 0.00000 -0.00021 -0.00021 2.04682 R9 2.61970 -0.00001 0.00061 -0.00025 0.00037 2.62007 R10 2.04413 0.00005 0.00008 -0.00013 -0.00004 2.04408 R11 2.62682 0.00003 -0.00001 -0.00053 -0.00055 2.62627 R12 2.04600 0.00000 0.00018 -0.00002 0.00015 2.04616 R13 2.62424 0.00014 0.00030 -0.00050 -0.00021 2.62404 R14 2.83901 0.00006 0.00192 -0.00101 0.00091 2.83992 R15 2.04710 -0.00001 0.00024 0.00008 0.00032 2.04742 R16 2.57992 -0.00062 -0.00343 -0.00407 -0.00750 2.57242 R17 2.30348 -0.00018 0.00004 0.00101 0.00105 2.30453 R18 2.76718 -0.00025 -0.00141 -0.00236 -0.00377 2.76341 R19 2.75791 0.00003 -0.00106 -0.00270 -0.00375 2.75416 R20 2.87408 -0.00012 0.00054 -0.00059 -0.00004 2.87403 R21 2.06026 0.00000 -0.00108 -0.00183 -0.00292 2.05734 R22 2.05938 -0.00004 0.00015 0.00043 0.00058 2.05996 R23 2.06023 -0.00004 0.00025 0.00025 0.00050 2.06073 R24 2.05617 0.00007 0.00057 0.00070 0.00127 2.05744 R25 2.05961 -0.00002 -0.00024 0.00002 -0.00022 2.05939 R26 2.87871 0.00008 0.00078 -0.00139 -0.00062 2.87810 R27 2.05042 -0.00003 -0.00007 -0.00003 -0.00010 2.05032 R28 2.06203 0.00000 0.00033 0.00056 0.00090 2.06292 R29 2.05942 0.00002 -0.00003 0.00018 0.00015 2.05958 R30 2.06015 -0.00001 0.00011 0.00005 0.00015 2.06030 R31 2.06105 -0.00003 -0.00029 -0.00048 -0.00077 2.06028 A1 1.93986 0.00002 0.00037 0.00027 0.00063 1.94049 A2 1.93190 -0.00002 -0.00013 0.00116 0.00102 1.93292 A3 1.93913 0.00004 -0.00012 -0.00007 -0.00020 1.93893 A4 1.87827 0.00000 0.00039 -0.00009 0.00030 1.87857 A5 1.89301 -0.00003 0.00004 -0.00049 -0.00045 1.89256 A6 1.87938 -0.00001 -0.00056 -0.00083 -0.00138 1.87800 A7 2.10953 -0.00002 0.00012 0.00042 0.00054 2.11006 A8 2.10807 0.00005 -0.00016 -0.00071 -0.00087 2.10720 A9 2.06557 -0.00003 0.00003 0.00030 0.00033 2.06590 A10 2.11057 0.00001 0.00002 -0.00054 -0.00052 2.11005 A11 2.08229 0.00000 -0.00013 0.00021 0.00009 2.08237 A12 2.09022 -0.00001 0.00012 0.00033 0.00045 2.09067 A13 2.09699 0.00000 -0.00018 0.00034 0.00016 2.09714 A14 2.09294 0.00001 0.00029 0.00033 0.00062 2.09356 A15 2.09322 -0.00002 -0.00009 -0.00066 -0.00075 2.09247 A16 2.08749 0.00004 0.00029 0.00013 0.00042 2.08790 A17 2.10404 -0.00002 -0.00021 -0.00095 -0.00116 2.10288 A18 2.09135 -0.00001 0.00001 0.00083 0.00084 2.09219 A19 2.09115 -0.00003 0.00001 -0.00034 -0.00032 2.09083 A20 2.12850 0.00009 -0.00005 0.00043 0.00037 2.12887 A21 2.05940 -0.00006 0.00044 0.00010 0.00054 2.05994 A22 2.11409 0.00000 -0.00015 0.00014 0.00000 2.11409 A23 2.09738 0.00007 -0.00025 -0.00120 -0.00145 2.09593 A24 2.07150 -0.00007 0.00042 0.00107 0.00148 2.07298 A25 2.06534 0.00054 0.00003 0.00139 0.00137 2.06671 A26 2.08807 0.00019 0.00077 -0.00034 0.00038 2.08845 A27 2.12938 -0.00073 -0.00066 -0.00069 -0.00140 2.12798 A28 2.02827 -0.00061 0.00372 0.00577 0.00769 2.03596 A29 2.15773 0.00056 0.00965 0.01294 0.02094 2.17867 A30 2.04035 0.00003 0.00117 0.00463 0.00400 2.04435 A31 1.95066 -0.00017 -0.00109 -0.00216 -0.00326 1.94740 A32 1.90276 0.00005 -0.00323 -0.00472 -0.00796 1.89480 A33 1.87426 0.00004 0.00113 0.00187 0.00301 1.87727 A34 1.91965 -0.00004 0.00062 -0.00055 0.00004 1.91969 A35 1.92667 0.00018 0.00289 0.00458 0.00746 1.93413 A36 1.88821 -0.00004 -0.00038 0.00104 0.00065 1.88886 A37 1.93135 -0.00001 0.00034 0.00188 0.00221 1.93356 A38 1.91688 -0.00013 -0.00174 -0.00343 -0.00517 1.91170 A39 1.92697 0.00003 0.00316 0.00157 0.00472 1.93169 A40 1.90184 0.00004 -0.00133 -0.00048 -0.00181 1.90003 A41 1.89293 0.00001 -0.00032 -0.00025 -0.00058 1.89235 A42 1.89316 0.00005 -0.00016 0.00072 0.00056 1.89372 A43 1.95984 -0.00014 -0.00002 0.00113 0.00110 1.96095 A44 1.91190 0.00013 0.00022 0.00021 0.00043 1.91234 A45 1.87489 0.00003 0.00060 -0.00054 0.00006 1.87495 A46 1.91527 -0.00002 -0.00084 0.00007 -0.00077 1.91450 A47 1.93060 0.00001 0.00062 -0.00041 0.00022 1.93082 A48 1.86874 0.00000 -0.00057 -0.00055 -0.00113 1.86761 A49 1.93219 0.00006 0.00092 -0.00161 -0.00069 1.93150 A50 1.93943 -0.00010 0.00070 0.00121 0.00191 1.94135 A51 1.91993 0.00004 -0.00131 0.00069 -0.00062 1.91931 A52 1.88977 0.00002 -0.00032 -0.00068 -0.00100 1.88877 A53 1.89258 -0.00004 0.00039 0.00032 0.00071 1.89330 A54 1.88863 0.00002 -0.00040 0.00006 -0.00034 1.88829 D1 -0.56160 0.00000 0.00385 0.00698 0.01083 -0.55077 D2 2.58695 0.00003 0.00502 0.00640 0.01141 2.59836 D3 1.52467 0.00000 0.00450 0.00780 0.01230 1.53697 D4 -1.60996 0.00003 0.00566 0.00722 0.01288 -1.59708 D5 -2.67133 0.00000 0.00363 0.00748 0.01111 -2.66022 D6 0.47722 0.00003 0.00480 0.00689 0.01169 0.48891 D7 -3.13252 0.00004 0.00098 -0.00120 -0.00022 -3.13275 D8 0.02452 0.00001 -0.00004 -0.00175 -0.00179 0.02274 D9 0.00227 0.00001 -0.00016 -0.00063 -0.00079 0.00148 D10 -3.12387 -0.00002 -0.00118 -0.00118 -0.00236 -3.12622 D11 3.10710 -0.00005 -0.00056 0.00196 0.00140 3.10850 D12 -0.05691 0.00002 0.00035 0.00245 0.00280 -0.05411 D13 -0.02770 -0.00002 0.00058 0.00138 0.00196 -0.02574 D14 3.09147 0.00005 0.00149 0.00187 0.00336 3.09483 D15 0.01772 0.00002 -0.00033 -0.00043 -0.00076 0.01697 D16 -3.11478 -0.00005 -0.00265 -0.00209 -0.00474 -3.11952 D17 -3.13940 0.00005 0.00069 0.00013 0.00081 -3.13858 D18 0.01129 -0.00002 -0.00163 -0.00154 -0.00317 0.00812 D19 -0.01249 -0.00003 0.00041 0.00074 0.00115 -0.01134 D20 -3.12729 -0.00010 -0.00359 0.00019 -0.00339 -3.13068 D21 3.12001 0.00003 0.00273 0.00241 0.00514 3.12515 D22 0.00521 -0.00004 -0.00127 0.00186 0.00060 0.00581 D23 -0.01254 0.00002 0.00000 0.00000 0.00000 -0.01254 D24 -3.05455 -0.00003 -0.00510 -0.00229 -0.00739 -3.06194 D25 3.10246 0.00010 0.00396 0.00052 0.00448 3.10694 D26 0.06044 0.00005 -0.00114 -0.00177 -0.00291 0.05753 D27 0.03308 0.00000 -0.00051 -0.00109 -0.00159 0.03149 D28 -3.08642 -0.00006 -0.00140 -0.00154 -0.00294 -3.08936 D29 3.07901 0.00006 0.00437 0.00113 0.00550 3.08451 D30 -0.04049 0.00000 0.00348 0.00068 0.00415 -0.03634 D31 -0.93804 -0.00001 -0.04340 -0.06134 -0.10475 -1.04279 D32 2.17403 0.00013 -0.03738 -0.04772 -0.08510 2.08893 D33 2.30139 -0.00006 -0.04839 -0.06357 -0.11196 2.18942 D34 -0.86973 0.00008 -0.04237 -0.04995 -0.09232 -0.96204 D35 3.10707 0.00008 0.00688 0.01017 0.01683 3.12390 D36 -0.40218 0.00001 0.05843 0.08368 0.14233 -0.25984 D37 -0.00426 -0.00008 0.00070 -0.00380 -0.00332 -0.00758 D38 2.76967 -0.00015 0.05224 0.06972 0.12219 2.89186 D39 -1.38802 0.00016 -0.02961 -0.04342 -0.07323 -1.46126 D40 0.73778 0.00003 -0.03173 -0.04875 -0.08066 0.65711 D41 2.77969 0.00002 -0.03326 -0.04899 -0.08245 2.69724 D42 2.09581 0.00009 -0.07901 -0.11364 -0.19245 1.90336 D43 -2.06157 -0.00004 -0.08113 -0.11897 -0.19989 -2.26146 D44 -0.01966 -0.00005 -0.08266 -0.11921 -0.20167 -0.22133 D45 -1.45521 0.00000 -0.02457 -0.03897 -0.06369 -1.51890 D46 0.67751 -0.00003 -0.02550 -0.03797 -0.06362 0.61389 D47 2.70155 0.00006 -0.02574 -0.03880 -0.06469 2.63686 D48 1.31639 -0.00018 0.02770 0.03524 0.06309 1.37949 D49 -2.83408 -0.00021 0.02677 0.03625 0.06317 -2.77091 D50 -0.81004 -0.00013 0.02653 0.03541 0.06209 -0.74794 D51 -1.03822 -0.00003 0.00381 0.00252 0.00633 -1.03188 D52 1.06221 -0.00007 0.00125 0.00090 0.00215 1.06436 D53 -3.13409 -0.00006 0.00191 0.00060 0.00251 -3.13158 D54 3.12892 0.00006 0.00819 0.01032 0.01852 -3.13575 D55 -1.05384 0.00002 0.00563 0.00870 0.01433 -1.03951 D56 1.03305 0.00002 0.00630 0.00840 0.01469 1.04775 D57 1.04660 0.00003 0.00646 0.00653 0.01298 1.05958 D58 -3.13617 -0.00001 0.00390 0.00491 0.00880 -3.12736 D59 -1.04927 0.00000 0.00456 0.00460 0.00916 -1.04011 D60 -3.08583 0.00006 0.00042 -0.00262 -0.00220 -3.08803 D61 -0.98518 0.00005 0.00110 -0.00374 -0.00265 -0.98782 D62 1.10594 0.00004 0.00019 -0.00244 -0.00225 1.10369 D63 1.06655 0.00000 0.00075 -0.00371 -0.00296 1.06360 D64 -3.11598 0.00000 0.00143 -0.00483 -0.00341 -3.11939 D65 -1.02486 -0.00002 0.00052 -0.00353 -0.00301 -1.02787 D66 -0.99147 0.00000 0.00159 -0.00282 -0.00123 -0.99271 D67 1.10918 0.00000 0.00227 -0.00395 -0.00168 1.10750 D68 -3.08289 -0.00002 0.00136 -0.00265 -0.00128 -3.08417 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.470602 0.001800 NO RMS Displacement 0.095997 0.001200 NO Predicted change in Energy=-6.315987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048551 -0.104760 0.050653 2 6 0 -0.034825 -0.050274 1.552894 3 6 0 1.166299 -0.034077 2.256768 4 6 0 1.178890 0.005665 3.642898 5 6 0 -0.013443 0.009601 4.350465 6 6 0 -1.220737 -0.012803 3.662439 7 6 0 -1.223501 -0.023808 2.273905 8 1 0 -2.173523 0.008323 1.754017 9 6 0 -2.542237 0.091578 4.370401 10 7 0 -2.857883 -0.855524 5.295823 11 6 0 -4.142670 -0.704003 5.977567 12 6 0 -4.041151 0.251810 7.156197 13 1 0 -3.307030 -0.103212 7.880214 14 1 0 -3.738694 1.235849 6.801851 15 1 0 -5.003295 0.346035 7.659217 16 1 0 -4.873999 -0.334533 5.260687 17 1 0 -4.458638 -1.693742 6.307514 18 6 0 -2.171034 -2.131903 5.448218 19 6 0 -2.749041 -3.212352 4.543710 20 1 0 -2.252304 -4.166586 4.718442 21 1 0 -3.816443 -3.346229 4.720932 22 1 0 -2.609568 -2.936535 3.498186 23 1 0 -1.114773 -2.003814 5.235856 24 1 0 -2.252746 -2.423975 6.496892 25 8 0 -3.293182 1.017378 4.113164 26 1 0 -0.009993 0.050726 5.432459 27 1 0 2.120804 0.038454 4.173705 28 1 0 2.101347 -0.039759 1.710125 29 1 0 0.817252 0.405017 -0.369537 30 1 0 -0.025523 -1.138574 -0.299046 31 1 0 -0.948785 0.358358 -0.350019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503291 0.000000 3 C 2.519484 1.392264 0.000000 4 C 3.797766 2.417509 1.386756 0.000000 5 C 4.301476 2.798294 2.403594 1.386479 0.000000 6 C 3.798352 2.420325 2.770253 2.399777 1.389763 7 C 2.515932 1.390507 2.389883 2.765229 2.403634 8 H 2.725756 2.148933 3.377716 3.847928 3.377498 9 C 4.991717 3.774332 4.270418 3.792548 2.530201 10 N 5.997316 4.756848 5.109273 4.446273 3.119773 11 C 7.228362 6.072849 6.517538 5.854341 4.495243 12 C 8.158232 6.894846 7.155673 6.297037 4.914593 13 H 8.480549 7.123560 7.186000 6.171724 4.829034 14 H 7.809806 6.551665 6.806573 5.972853 4.624984 15 H 9.090817 7.882254 8.209435 7.380113 5.996636 16 H 7.105083 6.102961 6.752703 6.274586 4.957009 17 H 7.818059 6.699069 7.127618 6.462962 5.146958 18 C 6.143936 4.906130 5.071884 4.364672 3.232073 19 C 6.094041 5.129394 5.537275 5.157105 4.231055 20 H 6.568349 5.646408 5.901213 5.507954 4.752730 21 H 6.820237 5.932994 6.470716 6.111522 5.085435 22 H 5.144244 4.329430 4.921641 4.798947 4.018204 23 H 5.624017 4.306601 4.237702 3.440408 2.459814 24 H 7.196613 5.915805 5.948120 5.081787 3.942578 25 O 5.318912 4.279224 4.943554 4.609137 3.439276 26 H 5.384189 3.880959 3.387604 2.148953 1.082780 27 H 4.661135 3.394593 2.142659 1.081682 2.141749 28 H 2.716640 2.141977 1.083128 2.142102 3.383219 29 H 1.089058 2.151526 2.685538 4.048443 4.808828 30 H 1.091600 2.148060 3.028620 4.277711 4.789197 31 H 1.088778 2.150204 3.379781 4.538147 4.805314 6 7 8 9 10 6 C 0.000000 7 C 1.388580 0.000000 8 H 2.133149 1.083447 0.000000 9 C 1.502820 2.479449 2.643548 0.000000 10 N 2.461376 3.534818 3.709308 1.361264 0.000000 11 C 3.791474 4.764591 4.714162 2.403606 1.462331 12 C 4.497900 5.643748 5.721090 3.167504 2.467246 13 H 4.706423 5.981479 6.231177 3.597449 2.728880 14 H 4.213686 5.330593 5.425607 2.941567 2.723562 15 H 5.514594 6.589780 6.556908 4.115564 3.410596 16 H 4.000529 4.726896 4.439240 2.532053 2.082639 17 H 4.506216 5.433672 5.371509 3.257663 2.070880 18 C 2.929616 3.926594 4.269390 2.498669 1.457440 19 C 3.653692 4.200726 4.299576 3.314929 2.476320 20 H 4.408308 4.919025 5.120926 4.282190 3.415147 21 H 4.355436 4.873373 4.770198 3.683068 2.730009 22 H 3.240994 3.450221 3.450282 3.151945 2.761117 23 H 2.539881 3.564463 4.158467 2.679054 2.088205 24 H 3.861725 4.965256 5.330780 3.306626 2.066107 25 O 2.357850 2.958127 2.799536 1.219506 2.257416 26 H 2.145438 3.384467 4.267739 2.746251 2.991729 27 H 3.380816 3.846752 4.929204 4.667490 5.181281 28 H 3.853375 3.372346 4.275366 5.353241 6.173870 29 H 4.537047 3.366950 3.689388 5.818197 6.869635 30 H 4.288270 3.049252 3.185019 5.445260 6.277335 31 H 4.038754 2.665802 2.459568 4.989251 6.082244 11 12 13 14 15 11 C 0.000000 12 C 1.520872 0.000000 13 H 2.163171 1.090493 0.000000 14 H 2.146082 1.088749 1.772650 0.000000 15 H 2.161296 1.089784 1.768609 1.768067 0.000000 16 H 1.088699 2.151834 3.061180 2.475925 2.496564 17 H 1.090085 2.163269 2.515824 3.056991 2.506879 18 C 2.491277 3.478019 3.364622 3.953686 4.364676 19 C 3.207798 4.527147 4.594602 5.085775 5.239290 20 H 4.141058 5.353956 5.255498 5.977981 6.048128 21 H 2.943963 4.350505 4.556065 5.033062 4.865691 22 H 3.671776 5.059251 5.264632 5.440397 5.815442 23 H 3.377545 4.164041 3.925673 4.453394 5.149279 24 H 2.607645 3.285254 2.900178 3.961736 4.073017 25 O 2.675964 3.225772 3.930214 2.734090 3.993705 26 H 4.236246 4.388843 4.109216 4.145234 5.475283 27 H 6.560204 6.849121 6.574166 6.532582 7.937013 28 H 7.592104 8.214316 8.205155 7.852320 9.274506 29 H 8.131204 8.959030 9.237228 8.536728 9.916810 30 H 7.519018 8.581322 8.873588 8.357527 9.503485 31 H 7.167138 8.118950 8.573862 7.726760 8.977029 16 17 18 19 20 16 H 0.000000 17 H 1.765168 0.000000 18 C 3.251419 2.482642 0.000000 19 C 3.648472 2.887889 1.523022 0.000000 20 H 4.674606 3.675325 2.163126 1.089881 0.000000 21 H 3.237294 2.379154 2.170462 1.090265 1.766217 22 H 3.873561 3.585515 2.154616 1.090252 1.769092 23 H 4.113258 3.525058 1.084984 2.147199 2.497854 24 H 3.572804 2.331322 1.091651 2.163971 2.489896 25 O 2.375595 3.677449 3.599938 4.286266 5.321961 26 H 4.882262 4.857915 3.071517 4.352004 4.829441 27 H 7.088576 7.130407 4.975410 5.866859 6.091238 28 H 7.832550 8.179551 6.050094 6.451420 6.710809 29 H 8.039695 8.764862 7.015132 7.067093 7.497283 30 H 7.420568 7.975422 6.214576 5.930463 6.269178 31 H 6.882400 7.800829 6.427662 6.319769 6.918351 21 22 23 24 25 21 H 0.000000 22 H 1.766212 0.000000 23 H 3.060432 2.474648 0.000000 24 H 2.539633 3.063051 1.749781 0.000000 25 O 4.436693 4.059428 3.890181 4.313650 0.000000 26 H 5.151178 4.407146 2.341010 3.505297 3.668008 27 H 6.856125 5.628793 3.970892 5.530705 5.502109 28 H 7.417408 5.812160 5.160593 6.896068 5.999423 29 H 7.839378 6.153726 6.399657 8.035915 6.112713 30 H 6.666708 4.932436 5.707035 7.266193 5.898586 31 H 6.903765 5.331342 6.067076 7.504791 5.084339 26 27 28 29 30 26 H 0.000000 27 H 2.474855 0.000000 28 H 4.280387 2.464899 0.000000 29 H 5.871372 4.740745 2.484294 0.000000 30 H 5.853616 5.098786 3.125338 1.760089 0.000000 31 H 5.866260 5.476203 3.702161 1.766761 1.759494 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 -4.003084 -0.056022 -1.425761 2 6 0 -2.911502 -0.115353 -0.393862 3 6 0 -3.192696 0.076427 0.956156 4 6 0 -2.184141 0.032037 1.906914 5 6 0 -0.870799 -0.185638 1.519521 6 6 0 -0.573060 -0.372480 0.174946 7 6 0 -1.593448 -0.354634 -0.766671 8 1 0 -1.349408 -0.550759 -1.803897 9 6 0 0.814051 -0.711777 -0.293315 10 7 0 1.822383 0.159921 -0.016821 11 6 0 3.159979 -0.219172 -0.470181 12 6 0 3.843884 -1.148520 0.520595 13 1 0 3.933463 -0.673679 1.498183 14 1 0 3.260753 -2.061987 0.625056 15 1 0 4.842397 -1.413428 0.173574 16 1 0 3.072030 -0.707781 -1.439094 17 1 0 3.734802 0.697658 -0.601660 18 6 0 1.635242 1.536469 0.423890 19 6 0 1.485327 2.503111 -0.743468 20 1 0 1.401373 3.528951 -0.385079 21 1 0 2.341649 2.445959 -1.415871 22 1 0 0.588030 2.261818 -1.313806 23 1 0 0.761130 1.597545 1.063726 24 1 0 2.498481 1.803916 1.036255 25 8 0 1.009586 -1.753951 -0.895672 26 1 0 -0.080539 -0.231357 2.258312 27 1 0 -2.422724 0.162770 2.953825 28 1 0 -4.216247 0.249641 1.265199 29 1 0 -4.950766 -0.403081 -1.016500 30 1 0 -4.149097 0.967564 -1.775823 31 1 0 -3.757219 -0.668268 -2.291868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2554965 0.3896149 0.3791670 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 893.5439110133 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= 2.62D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998754 -0.049716 -0.001200 -0.004193 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) = -597.458964775 A.U. after 13 cycles NFock= 13 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 -0.000030415 0.000024211 -0.000134517 2 6 0.000116543 0.000016810 0.000099308 3 6 -0.000129165 0.000044949 -0.000221089 4 6 0.000012928 -0.000026022 0.000139329 5 6 -0.000086339 -0.000144956 0.000030854 6 6 0.000143259 -0.000101271 0.000086164 7 6 -0.000055451 -0.000036430 -0.000013534 8 1 0.000029835 0.000033584 -0.000011031 9 6 -0.000165090 0.000316971 -0.000349102 10 7 -0.000096360 0.000054707 0.000553012 11 6 0.000042515 -0.000075340 0.000028367 12 6 0.000002550 0.000077247 -0.000095492 13 1 -0.000004042 -0.000000778 0.000011942 14 1 -0.000037715 0.000020207 0.000186498 15 1 -0.000021539 -0.000018465 0.000003979 16 1 -0.000097323 -0.000077489 -0.000049854 17 1 0.000063314 0.000041024 0.000088022 18 6 0.000030582 -0.000023487 -0.000289565 19 6 -0.000111695 -0.000215365 -0.000013326 20 1 0.000042428 0.000030660 -0.000020148 21 1 0.000033766 0.000025711 0.000030580 22 1 0.000062170 0.000087443 -0.000011408 23 1 0.000075670 -0.000023673 0.000034218 24 1 -0.000024097 -0.000009090 -0.000059468 25 8 0.000137611 -0.000181607 -0.000106461 26 1 0.000022056 0.000076647 0.000013878 27 1 -0.000000114 0.000062880 -0.000013845 28 1 0.000022717 0.000022766 0.000009114 29 1 0.000010651 0.000003431 0.000017413 30 1 0.000054944 -0.000024415 0.000031656 31 1 -0.000044195 0.000019141 0.000024505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553012 RMS 0.000109847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568467 RMS 0.000095427 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 8 9 10 11 12 13 14 15 7 16 17 DE= 1.36D-05 DEPred=-6.32D-05 R=-2.15D-01 Trust test=-2.15D-01 RLast= 4.88D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 1 -1 -1 -1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00008 0.00202 0.00344 0.00382 0.00619 Eigenvalues --- 0.00762 0.01000 0.01509 0.01775 0.02025 Eigenvalues --- 0.02079 0.02100 0.02121 0.02154 0.02177 Eigenvalues --- 0.02352 0.03332 0.04408 0.04564 0.05068 Eigenvalues --- 0.05294 0.05451 0.05544 0.05634 0.05745 Eigenvalues --- 0.05810 0.07086 0.07241 0.09390 0.09620 Eigenvalues --- 0.12685 0.13066 0.14390 0.15624 0.15966 Eigenvalues --- 0.15993 0.15997 0.16002 0.16006 0.16015 Eigenvalues --- 0.16038 0.16055 0.16182 0.16320 0.16786 Eigenvalues --- 0.21614 0.22032 0.22487 0.23270 0.23512 Eigenvalues --- 0.24003 0.24845 0.25244 0.26506 0.28323 Eigenvalues --- 0.29381 0.29764 0.31044 0.31726 0.33878 Eigenvalues --- 0.34030 0.34057 0.34100 0.34146 0.34193 Eigenvalues --- 0.34221 0.34234 0.34303 0.34347 0.34445 Eigenvalues --- 0.34760 0.35070 0.35175 0.35187 0.35221 Eigenvalues --- 0.35705 0.36314 0.38246 0.41761 0.42098 Eigenvalues --- 0.45004 0.45935 0.46371 0.49554 0.55677 Eigenvalues --- 0.58816 0.87838 Eigenvalue 1 is 7.96D-05 Eigenvector: D44 D43 D42 D36 D33 1 -0.35448 -0.34990 -0.34188 0.30090 -0.29198 D38 D31 D34 D32 D49 1 0.27571 -0.27120 -0.26739 -0.24662 0.19148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-7.19013753D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.70459 1.70459 Iteration 1 RMS(Cart)= 0.18148898 RMS(Int)= 0.12385824 Iteration 2 RMS(Cart)= 0.18686112 RMS(Int)= 0.06495090 Iteration 3 RMS(Cart)= 0.15411226 RMS(Int)= 0.01487912 Iteration 4 RMS(Cart)= 0.02953536 RMS(Int)= 0.00694742 Iteration 5 RMS(Cart)= 0.00064185 RMS(Int)= 0.00693834 Iteration 6 RMS(Cart)= 0.00000338 RMS(Int)= 0.00693834 Iteration 7 RMS(Cart)= 0.00000006 RMS(Int)= 0.00693834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84081 0.00006 0.00051 0.00028 0.00079 2.84160 R2 2.05802 0.00000 0.00018 -0.00109 -0.00090 2.05712 R3 2.06283 0.00002 0.00006 -0.00182 -0.00176 2.06106 R4 2.05749 0.00003 0.00022 -0.00240 -0.00218 2.05531 R5 2.63100 -0.00012 -0.00115 -0.00087 -0.00207 2.62893 R6 2.62768 0.00004 0.00005 -0.00628 -0.00625 2.62143 R7 2.62059 0.00014 0.00169 -0.00040 0.00125 2.62184 R8 2.04682 0.00002 0.00035 -0.00050 -0.00015 2.04667 R9 2.62007 0.00002 -0.00063 -0.00073 -0.00133 2.61873 R10 2.04408 0.00000 0.00007 -0.00077 -0.00069 2.04339 R11 2.62627 -0.00002 0.00093 -0.00317 -0.00219 2.62408 R12 2.04616 0.00002 -0.00026 -0.00174 -0.00200 2.04415 R13 2.62404 0.00005 0.00035 0.00653 0.00691 2.63095 R14 2.83992 0.00007 -0.00155 -0.00350 -0.00506 2.83486 R15 2.04742 -0.00002 -0.00054 -0.00318 -0.00372 2.04370 R16 2.57242 0.00030 0.01279 0.01437 0.02715 2.59957 R17 2.30453 -0.00020 -0.00179 -0.00587 -0.00766 2.29687 R18 2.76341 0.00012 0.00643 0.00171 0.00815 2.77155 R19 2.75416 0.00008 0.00640 0.00549 0.01189 2.76605 R20 2.87403 0.00015 0.00008 -0.00326 -0.00319 2.87085 R21 2.05734 0.00008 0.00497 0.00443 0.00940 2.06675 R22 2.05996 -0.00004 -0.00099 -0.00556 -0.00655 2.05341 R23 2.06073 0.00001 -0.00085 -0.00128 -0.00213 2.05860 R24 2.05744 -0.00004 -0.00216 -0.00094 -0.00310 2.05434 R25 2.05939 0.00002 0.00037 -0.00089 -0.00051 2.05888 R26 2.87810 0.00006 0.00105 0.01030 0.01135 2.88945 R27 2.05032 0.00006 0.00017 -0.00275 -0.00258 2.04774 R28 2.06292 -0.00005 -0.00153 -0.00191 -0.00344 2.05948 R29 2.05958 -0.00002 -0.00026 -0.00211 -0.00237 2.05721 R30 2.06030 -0.00002 -0.00026 -0.00520 -0.00546 2.05485 R31 2.06028 0.00004 0.00131 0.00007 0.00138 2.06166 A1 1.94049 -0.00002 -0.00108 -0.00479 -0.00593 1.93457 A2 1.93292 -0.00005 -0.00175 -0.01098 -0.01277 1.92015 A3 1.93893 -0.00003 0.00034 0.00478 0.00513 1.94406 A4 1.87857 0.00001 -0.00051 -0.00327 -0.00390 1.87467 A5 1.89256 0.00004 0.00077 0.00356 0.00433 1.89689 A6 1.87800 0.00006 0.00236 0.01122 0.01360 1.89160 A7 2.11006 -0.00001 -0.00091 -0.00621 -0.00710 2.10296 A8 2.10720 0.00001 0.00148 0.00839 0.00989 2.11709 A9 2.06590 0.00000 -0.00056 -0.00222 -0.00284 2.06306 A10 2.11005 0.00000 0.00089 0.00151 0.00232 2.11237 A11 2.08237 0.00002 -0.00015 0.00010 -0.00001 2.08237 A12 2.09067 -0.00002 -0.00077 -0.00163 -0.00237 2.08831 A13 2.09714 0.00000 -0.00027 0.00031 0.00001 2.09715 A14 2.09356 -0.00001 -0.00106 -0.00140 -0.00250 2.09107 A15 2.09247 0.00001 0.00128 0.00104 0.00229 2.09476 A16 2.08790 -0.00003 -0.00071 -0.00053 -0.00123 2.08667 A17 2.10288 -0.00001 0.00198 -0.00480 -0.00293 2.09995 A18 2.09219 0.00004 -0.00143 0.00506 0.00353 2.09572 A19 2.09083 0.00001 0.00055 -0.00183 -0.00146 2.08936 A20 2.12887 -0.00006 -0.00064 0.01993 0.01889 2.14776 A21 2.05994 0.00005 -0.00092 -0.02066 -0.02184 2.03810 A22 2.11409 0.00000 0.00001 0.00228 0.00230 2.11638 A23 2.09593 -0.00003 0.00248 0.01258 0.01505 2.11098 A24 2.07298 0.00002 -0.00253 -0.01479 -0.01732 2.05566 A25 2.06671 -0.00031 -0.00234 0.01365 0.01087 2.07758 A26 2.08845 0.00003 -0.00064 -0.00763 -0.00870 2.07975 A27 2.12798 0.00028 0.00239 -0.00625 -0.00430 2.12369 A28 2.03596 0.00049 -0.01311 -0.01732 -0.08161 1.95435 A29 2.17867 -0.00057 -0.03569 -0.03009 -0.11027 2.06840 A30 2.04435 0.00006 -0.00681 -0.02687 -0.08200 1.96235 A31 1.94740 0.00024 0.00556 -0.00296 0.00251 1.94992 A32 1.89480 -0.00005 0.01356 0.01864 0.03214 1.92695 A33 1.87727 -0.00008 -0.00513 0.00551 0.00029 1.87756 A34 1.91969 -0.00001 -0.00006 -0.00264 -0.00294 1.91675 A35 1.93413 -0.00014 -0.01272 -0.01311 -0.02591 1.90822 A36 1.88886 0.00003 -0.00111 -0.00473 -0.00608 1.88278 A37 1.93356 -0.00003 -0.00377 -0.00680 -0.01060 1.92296 A38 1.91170 0.00028 0.00882 0.02198 0.03084 1.94254 A39 1.93169 -0.00007 -0.00805 -0.00429 -0.01238 1.91932 A40 1.90003 -0.00010 0.00308 -0.01174 -0.00861 1.89142 A41 1.89235 0.00000 0.00098 0.00319 0.00407 1.89642 A42 1.89372 -0.00010 -0.00095 -0.00266 -0.00357 1.89015 A43 1.96095 -0.00006 -0.00188 -0.01031 -0.01223 1.94872 A44 1.91234 0.00004 -0.00074 0.01277 0.01182 1.92416 A45 1.87495 0.00002 -0.00010 0.00490 0.00474 1.87969 A46 1.91450 0.00000 0.00131 -0.01949 -0.01816 1.89634 A47 1.93082 0.00001 -0.00037 -0.00020 -0.00054 1.93029 A48 1.86761 -0.00001 0.00192 0.01425 0.01608 1.88370 A49 1.93150 0.00001 0.00117 0.00059 0.00177 1.93327 A50 1.94135 -0.00003 -0.00326 -0.00268 -0.00595 1.93540 A51 1.91931 -0.00014 0.00105 -0.00633 -0.00529 1.91402 A52 1.88877 0.00004 0.00170 0.00534 0.00705 1.89582 A53 1.89330 0.00005 -0.00121 0.00142 0.00020 1.89350 A54 1.88829 0.00008 0.00058 0.00196 0.00251 1.89080 D1 -0.55077 0.00001 -0.01847 -0.03233 -0.05088 -0.60165 D2 2.59836 0.00000 -0.01945 -0.02523 -0.04469 2.55367 D3 1.53697 -0.00003 -0.02097 -0.04685 -0.06780 1.46917 D4 -1.59708 -0.00004 -0.02195 -0.03974 -0.06161 -1.65869 D5 -2.66022 -0.00001 -0.01894 -0.03686 -0.05583 -2.71606 D6 0.48891 -0.00002 -0.01992 -0.02975 -0.04964 0.43927 D7 -3.13275 0.00001 0.00038 0.01862 0.01901 -3.11374 D8 0.02274 0.00001 0.00305 0.02005 0.02309 0.04583 D9 0.00148 0.00002 0.00135 0.01173 0.01306 0.01454 D10 -3.12622 0.00002 0.00402 0.01316 0.01715 -3.10908 D11 3.10850 0.00001 -0.00238 -0.02837 -0.03074 3.07775 D12 -0.05411 -0.00003 -0.00477 -0.02483 -0.02950 -0.08361 D13 -0.02574 0.00000 -0.00334 -0.02142 -0.02467 -0.05041 D14 3.09483 -0.00004 -0.00573 -0.01789 -0.02343 3.07141 D15 0.01697 -0.00001 0.00129 0.00832 0.00953 0.02650 D16 -3.11952 0.00003 0.00808 0.01843 0.02651 -3.09301 D17 -3.13858 -0.00001 -0.00139 0.00690 0.00546 -3.13313 D18 0.00812 0.00003 0.00540 0.01701 0.02243 0.03055 D19 -0.01134 -0.00002 -0.00196 -0.01890 -0.02076 -0.03210 D20 -3.13068 0.00006 0.00578 -0.00468 0.00126 -3.12942 D21 3.12515 -0.00005 -0.00876 -0.02901 -0.03779 3.08737 D22 0.00581 0.00002 -0.00102 -0.01479 -0.01576 -0.00995 D23 -0.01254 0.00003 0.00000 0.00941 0.00942 -0.00312 D24 -3.06194 0.00007 0.01259 0.04381 0.05690 -3.00505 D25 3.10694 -0.00004 -0.00764 -0.00485 -0.01263 3.09431 D26 0.05753 -0.00001 0.00496 0.02955 0.03485 0.09238 D27 0.03149 -0.00002 0.00271 0.01107 0.01372 0.04521 D28 -3.08936 0.00002 0.00501 0.00726 0.01214 -3.07721 D29 3.08451 -0.00006 -0.00938 -0.01990 -0.02877 3.05574 D30 -0.03634 -0.00002 -0.00708 -0.02371 -0.03035 -0.06669 D31 -1.04279 -0.00001 0.17855 0.43081 0.60932 -0.43347 D32 2.08893 -0.00002 0.14506 0.40458 0.54967 2.63859 D33 2.18942 0.00002 0.19085 0.46372 0.65455 2.84397 D34 -0.96204 0.00002 0.15737 0.43749 0.59489 -0.36715 D35 3.12390 -0.00008 -0.02868 -0.08157 -0.11650 3.00740 D36 -0.25984 -0.00015 -0.24262 -0.45067 -0.68707 -0.94692 D37 -0.00758 -0.00007 0.00566 -0.05471 -0.05526 -0.06284 D38 2.89186 -0.00014 -0.20828 -0.42381 -0.62583 2.26602 D39 -1.46126 -0.00010 0.12483 0.13596 0.26310 -1.19815 D40 0.65711 0.00000 0.13750 0.14323 0.28318 0.94030 D41 2.69724 -0.00003 0.14055 0.15040 0.29339 2.99063 D42 1.90336 0.00006 0.32806 0.47649 0.80205 2.70541 D43 -2.26146 0.00016 0.34072 0.48376 0.82213 -1.43933 D44 -0.22133 0.00013 0.34377 0.49093 0.83234 0.61101 D45 -1.51890 0.00005 0.10857 0.07344 0.17573 -1.34317 D46 0.61389 0.00003 0.10845 0.05062 0.15265 0.76653 D47 2.63686 0.00005 0.11028 0.07681 0.18082 2.81768 D48 1.37949 0.00003 -0.10755 -0.29607 -0.39726 0.98223 D49 -2.77091 0.00002 -0.10767 -0.31889 -0.42034 3.09194 D50 -0.74794 0.00004 -0.10584 -0.29270 -0.39216 -1.14010 D51 -1.03188 0.00001 -0.01079 -0.00488 -0.01568 -1.04756 D52 1.06436 0.00005 -0.00366 -0.00959 -0.01330 1.05106 D53 -3.13158 0.00007 -0.00428 -0.00157 -0.00594 -3.13751 D54 -3.13575 -0.00008 -0.03156 -0.02464 -0.05609 3.09135 D55 -1.03951 -0.00004 -0.02443 -0.02934 -0.05371 -1.09321 D56 1.04775 -0.00002 -0.02505 -0.02133 -0.04634 1.00140 D57 1.05958 -0.00002 -0.02213 -0.00873 -0.03084 1.02874 D58 -3.12736 0.00002 -0.01500 -0.01343 -0.02846 3.12736 D59 -1.04011 0.00004 -0.01562 -0.00542 -0.02110 -1.06121 D60 -3.08803 -0.00002 0.00375 0.05283 0.05664 -3.03139 D61 -0.98782 0.00001 0.00451 0.05819 0.06275 -0.92508 D62 1.10369 0.00000 0.00383 0.05477 0.05866 1.16236 D63 1.06360 -0.00003 0.00504 0.05738 0.06236 1.12595 D64 -3.11939 0.00000 0.00581 0.06274 0.06847 -3.05092 D65 -1.02787 -0.00001 0.00513 0.05932 0.06439 -0.96348 D66 -0.99271 -0.00003 0.00210 0.05200 0.05412 -0.93859 D67 1.10750 0.00001 0.00287 0.05736 0.06023 1.16773 D68 -3.08417 0.00000 0.00219 0.05394 0.05615 -3.02803 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 1.950831 0.001800 NO RMS Displacement 0.519603 0.001200 NO Predicted change in Energy=-6.158615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003303 0.500849 0.073228 2 6 0 0.009678 0.215783 1.549613 3 6 0 1.214262 0.107878 2.237131 4 6 0 1.240199 -0.187270 3.592543 5 6 0 0.057432 -0.411239 4.279032 6 6 0 -1.154365 -0.300488 3.610077 7 6 0 -1.168673 0.037564 2.259582 8 1 0 -2.130462 0.174977 1.784529 9 6 0 -2.481770 -0.357035 4.306664 10 7 0 -2.576052 -1.014027 5.511587 11 6 0 -3.887203 -0.822220 6.140181 12 6 0 -4.084730 0.611336 6.602596 13 1 0 -3.320738 0.879761 7.331278 14 1 0 -4.023102 1.307024 5.769516 15 1 0 -5.063835 0.720662 7.067822 16 1 0 -4.686483 -1.102128 5.448137 17 1 0 -3.940408 -1.487394 6.997767 18 6 0 -2.117442 -2.401935 5.588366 19 6 0 -3.130149 -3.365829 4.969284 20 1 0 -2.828957 -4.399206 5.132148 21 1 0 -4.117796 -3.219982 5.400183 22 1 0 -3.195165 -3.189672 3.894582 23 1 0 -1.171777 -2.513548 5.071172 24 1 0 -1.955013 -2.639523 6.639509 25 8 0 -3.427020 0.239559 3.829271 26 1 0 0.073904 -0.630451 5.338179 27 1 0 2.185107 -0.222030 4.117121 28 1 0 2.144022 0.273685 1.706989 29 1 0 0.820132 1.157647 -0.201682 30 1 0 0.118158 -0.426897 -0.487207 31 1 0 -0.937423 0.966483 -0.232604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503709 0.000000 3 C 2.513835 1.391168 0.000000 4 C 3.795442 2.418718 1.387417 0.000000 5 C 4.303995 2.800922 2.403559 1.385773 0.000000 6 C 3.804784 2.422199 2.768057 2.397303 1.388603 7 C 2.520488 1.387202 2.384078 2.762245 2.404774 8 H 2.749462 2.153381 3.375874 3.842068 3.369432 9 C 4.980034 3.759889 4.261427 3.793658 2.539931 10 N 6.204001 4.888320 5.132954 4.350865 2.969475 11 C 7.324145 6.110356 6.490287 5.760544 4.380973 12 C 7.700837 6.515618 6.884045 6.168716 4.858201 13 H 7.989257 6.705236 6.863845 5.993233 4.732328 14 H 7.018290 5.938157 6.430061 5.888503 4.671695 15 H 8.636066 7.513060 7.945161 7.255533 5.940196 16 H 7.306939 6.244142 6.825941 6.277400 4.934457 17 H 8.209942 6.941641 7.195775 6.334396 4.953016 18 C 6.581222 5.261998 5.350719 4.490190 3.226036 19 C 6.978519 5.863499 6.197194 5.576611 4.400764 20 H 7.588644 6.495424 6.711375 6.055478 4.996292 21 H 7.690909 6.608133 7.036363 6.416620 5.155439 22 H 6.197635 5.231351 5.750134 5.364522 4.294984 23 H 5.952425 4.609389 4.538375 3.662723 2.560887 24 H 7.535725 6.157908 6.080580 5.050438 3.819298 25 O 5.089004 4.124112 4.908538 4.692670 3.573126 26 H 5.385676 3.882457 3.385564 2.145670 1.081720 27 H 4.654542 3.393563 2.141434 1.081315 2.142198 28 H 2.707727 2.140921 1.083049 2.141188 3.382067 29 H 1.088579 2.147318 2.684243 4.047394 4.808317 30 H 1.090667 2.138560 2.984870 4.238013 4.766651 31 H 1.087625 2.153334 3.386228 4.550267 4.821070 6 7 8 9 10 6 C 0.000000 7 C 1.392236 0.000000 8 H 2.124019 1.081478 0.000000 9 C 1.500145 2.463834 2.601464 0.000000 10 N 2.479127 3.696227 3.937415 1.375634 0.000000 11 C 3.760589 4.815463 4.801276 2.356571 1.466642 12 C 4.286447 5.262545 5.217600 2.962858 2.471480 13 H 4.464694 5.573400 5.716634 3.373696 2.729884 14 H 3.934072 4.698822 4.554530 2.699024 2.747319 15 H 5.318149 6.225599 6.067589 3.930965 3.408824 16 H 4.061644 4.882701 4.646102 2.592081 2.113222 17 H 4.543922 5.697229 5.763440 3.263032 2.072264 18 C 3.042569 4.234634 4.594543 2.440720 1.463730 19 C 3.891977 4.772102 4.866143 3.148381 2.476305 20 H 4.681927 5.540136 5.711182 4.140182 3.415753 21 H 4.528780 5.401140 5.343051 3.474022 2.693626 22 H 3.548689 4.146680 4.111786 2.950013 2.780546 23 H 2.651930 3.796475 4.353075 2.636495 2.101075 24 H 3.910189 5.193158 5.614537 3.305963 2.073677 25 O 2.346200 2.757691 2.422025 1.215452 2.264025 26 H 2.145660 3.386444 4.258682 2.769522 2.683182 27 H 3.378657 3.842614 4.921659 4.672675 5.023985 28 H 3.851074 3.366758 4.276326 5.343600 6.197762 29 H 4.533685 3.356747 3.690078 5.789818 6.992258 30 H 4.292206 3.068633 3.252588 5.453962 6.602198 31 H 4.051972 2.669711 2.473590 4.974099 6.293111 11 12 13 14 15 11 C 0.000000 12 C 1.519186 0.000000 13 H 2.153214 1.089364 0.000000 14 H 2.165534 1.087107 1.764928 0.000000 15 H 2.150689 1.089511 1.770059 1.764240 0.000000 16 H 1.093674 2.151939 3.056037 2.519399 2.467456 17 H 1.086619 2.140480 2.469543 3.053557 2.478408 18 C 2.435581 3.738808 3.905789 4.173815 4.540995 19 C 2.900703 4.404176 4.862136 4.824240 4.984216 20 H 3.864045 5.370727 5.739818 5.864578 5.912238 21 H 2.519927 4.015704 4.601338 4.543033 4.382314 22 H 3.335635 4.751034 5.327939 4.941774 5.371414 23 H 3.372967 4.538221 4.608758 4.818143 5.440114 24 H 2.699126 3.886533 3.837852 4.539726 4.597725 25 O 2.584463 2.874392 3.561630 2.293326 3.660442 26 H 4.046029 4.520511 4.216252 4.552507 5.586908 27 H 6.428526 6.795803 6.469859 6.603807 7.883049 28 H 7.565043 7.929585 7.865339 7.456898 8.993971 29 H 8.142364 8.405613 8.600553 7.689892 9.362570 30 H 7.753804 8.307075 8.640722 7.700851 9.233007 31 H 7.246589 7.533368 7.930954 6.757427 8.389513 16 17 18 19 20 16 H 0.000000 17 H 1.762502 0.000000 18 C 2.882557 2.479113 0.000000 19 C 2.788515 2.880934 1.529029 0.000000 20 H 3.797496 3.632425 2.168751 1.088627 0.000000 21 H 2.193401 2.363388 2.169338 1.087378 1.767348 22 H 2.999234 3.617029 2.156600 1.090982 1.768798 23 H 3.806228 3.525632 1.083619 2.138221 2.511110 24 H 3.353190 2.323262 1.089831 2.167514 2.476368 25 O 2.450938 3.644901 3.433206 3.792965 4.855235 26 H 4.784962 4.427560 2.828913 4.228987 4.761572 27 H 7.054426 6.886305 5.042665 6.233907 6.604538 28 H 7.908530 8.253122 6.354849 7.190654 7.635322 29 H 8.206695 9.027239 7.404365 7.924989 8.523157 30 H 7.666083 8.580295 6.768403 6.997294 7.486112 31 H 7.113749 8.204737 6.828058 7.115941 7.819788 21 22 23 24 25 21 H 0.000000 22 H 1.766069 0.000000 23 H 3.047348 2.436311 0.000000 24 H 2.559393 3.061905 1.757557 0.000000 25 O 3.861782 3.437681 3.769355 4.284082 0.000000 26 H 4.927460 4.395498 2.273558 3.137887 3.910267 27 H 7.096517 6.148476 4.174917 5.417315 5.638429 28 H 8.065715 6.729586 5.484607 7.044048 5.961690 29 H 8.656076 7.197303 6.726690 8.301917 5.927037 30 H 7.772129 6.149074 6.075658 7.744923 5.625339 31 H 7.705164 6.277316 6.347880 7.827177 4.819268 26 27 28 29 30 26 H 0.000000 27 H 2.472846 0.000000 28 H 4.276492 2.460926 0.000000 29 H 5.868919 4.734842 2.485377 0.000000 30 H 5.829109 5.051147 3.067480 1.756437 0.000000 31 H 5.882738 5.484785 3.706385 1.768190 1.766517 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 -4.099425 -0.998485 -1.026281 2 6 0 -2.985759 -0.336446 -0.263002 3 6 0 -3.263618 0.651875 0.675808 4 6 0 -2.242858 1.293125 1.362665 5 6 0 -0.919858 0.976949 1.097958 6 6 0 -0.624589 -0.012211 0.169196 7 6 0 -1.659248 -0.677658 -0.482711 8 1 0 -1.396114 -1.483560 -1.154185 9 6 0 0.763045 -0.536302 -0.054935 10 7 0 1.837541 0.263698 0.257835 11 6 0 3.109331 -0.458907 0.150918 12 6 0 3.245205 -1.520484 1.229119 13 1 0 3.202050 -1.061349 2.216057 14 1 0 2.449799 -2.258229 1.159379 15 1 0 4.199627 -2.035697 1.125829 16 1 0 3.204621 -0.919042 -0.836664 17 1 0 3.909801 0.267964 0.258850 18 6 0 1.905231 1.603292 -0.328180 19 6 0 2.348989 1.557560 -1.790684 20 1 0 2.501665 2.562910 -2.179364 21 1 0 3.276164 0.999549 -1.897278 22 1 0 1.582107 1.066949 -2.391878 23 1 0 0.936171 2.085286 -0.274954 24 1 0 2.604920 2.190143 0.266609 25 8 0 0.909276 -1.680436 -0.438208 26 1 0 -0.122305 1.467185 1.639895 27 1 0 -2.482700 2.026294 2.120411 28 1 0 -4.294481 0.910994 0.883595 29 1 0 -4.988861 -1.096708 -0.406394 30 1 0 -4.370223 -0.392834 -1.891965 31 1 0 -3.807906 -1.986108 -1.376347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2698925 0.3900072 0.3671143 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 895.4882500530 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= 2.70D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962655 0.266718 0.022471 0.040656 Ang= 31.42 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) = -597.453531418 A.U. after 16 cycles NFock= 16 Conv=0.55D-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 0.000906642 0.000161465 0.001711152 2 6 -0.000536847 -0.000095386 -0.000973863 3 6 0.001539817 -0.000228473 0.002018489 4 6 0.000896114 -0.000026079 -0.001399215 5 6 0.000506372 0.000041280 0.001760156 6 6 -0.000483189 0.001809024 -0.000309762 7 6 -0.000043969 -0.002399546 0.000757892 8 1 -0.000207815 -0.000427319 -0.001018924 9 6 0.003154035 0.002698082 -0.008918996 10 7 -0.008288983 -0.003630924 0.001340689 11 6 -0.002842405 0.006879023 0.002467322 12 6 0.000580193 0.001858334 0.002179241 13 1 -0.000140708 -0.000099605 0.001059647 14 1 -0.001123385 -0.001310485 0.001112904 15 1 0.000116324 -0.000190759 0.000663815 16 1 0.001030521 0.001145161 0.000484323 17 1 0.001335398 -0.002268629 0.001698106 18 6 -0.000762602 -0.004898619 -0.000367927 19 6 0.002680221 0.000651834 -0.000246914 20 1 0.000407985 -0.000326672 -0.000181082 21 1 0.000047133 -0.002631803 -0.000100167 22 1 -0.000987506 -0.000240249 -0.000006058 23 1 0.002733010 0.002086183 0.000053572 24 1 0.000513826 -0.000172618 0.000553199 25 8 0.000048480 0.001635970 -0.002658391 26 1 -0.000336804 0.000822105 0.000257746 27 1 0.000166935 -0.001168004 0.000082176 28 1 0.000259859 0.000079915 -0.000135059 29 1 0.000133030 0.000579274 -0.000488046 30 1 -0.000821124 -0.000033971 -0.001089018 31 1 -0.000480558 -0.000298509 -0.000307007 ------------------------------------------------------------------- Cartesian Forces: Max 0.008918996 RMS 0.001982871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012764485 RMS 0.002933944 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 6 8 9 10 11 12 13 14 15 7 17 18 16 DE= 5.45D-03 DEPred=-6.16D-04 R=-8.84D+00 Trust test=-8.84D+00 RLast= 1.82D+00 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 1 -1 -1 -1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90455. Iteration 1 RMS(Cart)= 0.23636906 RMS(Int)= 0.07460152 Iteration 2 RMS(Cart)= 0.14730497 RMS(Int)= 0.02029823 Iteration 3 RMS(Cart)= 0.05245417 RMS(Int)= 0.00148092 Iteration 4 RMS(Cart)= 0.00255498 RMS(Int)= 0.00040924 Iteration 5 RMS(Cart)= 0.00000315 RMS(Int)= 0.00040924 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84160 0.00024 -0.00045 0.00000 -0.00045 2.84115 R2 2.05712 0.00058 0.00091 0.00000 0.00091 2.05803 R3 2.06106 0.00050 0.00163 0.00000 0.00163 2.06269 R4 2.05531 0.00036 0.00209 0.00000 0.00209 2.05740 R5 2.62893 0.00223 0.00126 0.00000 0.00126 2.63019 R6 2.62143 0.00102 0.00568 0.00000 0.00568 2.62711 R7 2.62184 -0.00076 -0.00024 0.00000 -0.00023 2.62161 R8 2.04667 0.00030 0.00032 0.00000 0.00032 2.04699 R9 2.61873 0.00087 0.00087 0.00000 0.00087 2.61960 R10 2.04339 0.00023 0.00067 0.00000 0.00067 2.04406 R11 2.62408 0.00172 0.00248 0.00000 0.00247 2.62655 R12 2.04415 0.00008 0.00167 0.00000 0.00167 2.04583 R13 2.63095 -0.00039 -0.00606 0.00000 -0.00606 2.62488 R14 2.83486 0.00090 0.00375 0.00000 0.00375 2.83861 R15 2.04370 0.00057 0.00308 0.00000 0.00308 2.04677 R16 2.59957 0.01117 -0.01778 0.00000 -0.01778 2.58179 R17 2.29687 0.00181 0.00598 0.00000 0.00598 2.30285 R18 2.77155 0.00590 -0.00395 0.00000 -0.00395 2.76760 R19 2.76605 0.00669 -0.00736 0.00000 -0.00736 2.75869 R20 2.87085 0.00183 0.00292 0.00000 0.00292 2.87377 R21 2.06675 -0.00134 -0.00587 0.00000 -0.00587 2.06088 R22 2.05341 0.00266 0.00540 0.00000 0.00540 2.05881 R23 2.05860 0.00057 0.00148 0.00000 0.00148 2.06008 R24 2.05434 -0.00175 0.00166 0.00000 0.00166 2.05600 R25 2.05888 0.00017 0.00066 0.00000 0.00066 2.05954 R26 2.88945 0.00038 -0.00971 0.00000 -0.00971 2.87974 R27 2.04774 0.00214 0.00242 0.00000 0.00242 2.05017 R28 2.05948 0.00065 0.00230 0.00000 0.00230 2.06178 R29 2.05721 0.00040 0.00200 0.00000 0.00200 2.05921 R30 2.05485 -0.00044 0.00480 0.00000 0.00480 2.05964 R31 2.06166 0.00002 -0.00055 0.00000 -0.00055 2.06111 A1 1.93457 0.00058 0.00479 0.00000 0.00479 1.93936 A2 1.92015 0.00127 0.01063 0.00000 0.01063 1.93078 A3 1.94406 -0.00038 -0.00446 0.00000 -0.00446 1.93960 A4 1.87467 -0.00028 0.00326 0.00000 0.00326 1.87793 A5 1.89689 -0.00022 -0.00351 0.00000 -0.00351 1.89338 A6 1.89160 -0.00102 -0.01105 0.00000 -0.01105 1.88054 A7 2.10296 0.00082 0.00594 0.00000 0.00594 2.10890 A8 2.11709 -0.00127 -0.00816 0.00000 -0.00816 2.10893 A9 2.06306 0.00045 0.00227 0.00000 0.00228 2.06534 A10 2.11237 -0.00022 -0.00163 0.00000 -0.00162 2.11075 A11 2.08237 0.00014 -0.00007 0.00000 -0.00007 2.08229 A12 2.08831 0.00009 0.00173 0.00000 0.00173 2.09004 A13 2.09715 -0.00026 -0.00015 0.00000 -0.00014 2.09700 A14 2.09107 0.00038 0.00169 0.00000 0.00170 2.09276 A15 2.09476 -0.00013 -0.00139 0.00000 -0.00139 2.09337 A16 2.08667 0.00062 0.00074 0.00000 0.00074 2.08741 A17 2.09995 0.00002 0.00370 0.00000 0.00371 2.10366 A18 2.09572 -0.00062 -0.00395 0.00000 -0.00395 2.09177 A19 2.08936 -0.00022 0.00162 0.00000 0.00163 2.09099 A20 2.14776 -0.00342 -0.01743 0.00000 -0.01740 2.13036 A21 2.03810 0.00380 0.01927 0.00000 0.01928 2.05739 A22 2.11638 -0.00034 -0.00207 0.00000 -0.00207 2.11431 A23 2.11098 -0.00053 -0.01230 0.00000 -0.01230 2.09868 A24 2.05566 0.00087 0.01433 0.00000 0.01433 2.06999 A25 2.07758 -0.01162 -0.01108 0.00000 -0.01106 2.06653 A26 2.07975 0.00289 0.00753 0.00000 0.00755 2.08730 A27 2.12369 0.00879 0.00515 0.00000 0.00517 2.12886 A28 1.95435 0.01136 0.06687 0.00000 0.06983 2.02418 A29 2.06840 -0.01276 0.08080 0.00000 0.08363 2.15204 A30 1.96235 0.00482 0.07056 0.00000 0.07346 2.03581 A31 1.94992 0.00600 0.00068 0.00000 0.00068 1.95060 A32 1.92695 -0.00143 -0.02188 0.00000 -0.02187 1.90507 A33 1.87756 -0.00315 -0.00298 0.00000 -0.00298 1.87458 A34 1.91675 -0.00029 0.00263 0.00000 0.00264 1.91938 A35 1.90822 -0.00254 0.01669 0.00000 0.01670 1.92491 A36 1.88278 0.00119 0.00491 0.00000 0.00493 1.88770 A37 1.92296 0.00020 0.00759 0.00000 0.00759 1.93055 A38 1.94254 0.00002 -0.02322 0.00000 -0.02322 1.91932 A39 1.91932 -0.00034 0.00692 0.00000 0.00693 1.92624 A40 1.89142 0.00056 0.00942 0.00000 0.00942 1.90084 A41 1.89642 -0.00043 -0.00316 0.00000 -0.00315 1.89327 A42 1.89015 -0.00001 0.00272 0.00000 0.00272 1.89288 A43 1.94872 0.01035 0.01007 0.00000 0.01007 1.95879 A44 1.92416 -0.00567 -0.01109 0.00000 -0.01107 1.91309 A45 1.87969 -0.00223 -0.00434 0.00000 -0.00434 1.87535 A46 1.89634 -0.00148 0.01712 0.00000 0.01712 1.91346 A47 1.93029 -0.00216 0.00029 0.00000 0.00029 1.93057 A48 1.88370 0.00086 -0.01353 0.00000 -0.01352 1.87018 A49 1.93327 -0.00113 -0.00097 0.00000 -0.00097 1.93229 A50 1.93540 0.00275 0.00365 0.00000 0.00365 1.93905 A51 1.91402 0.00101 0.00535 0.00000 0.00535 1.91937 A52 1.89582 -0.00130 -0.00547 0.00000 -0.00547 1.89035 A53 1.89350 -0.00026 -0.00083 0.00000 -0.00083 1.89267 A54 1.89080 -0.00115 -0.00197 0.00000 -0.00196 1.88884 D1 -0.60165 -0.00030 0.03623 0.00000 0.03623 -0.56542 D2 2.55367 -0.00033 0.03010 0.00000 0.03010 2.58378 D3 1.46917 0.00052 0.05020 0.00000 0.05020 1.51937 D4 -1.65869 0.00049 0.04408 0.00000 0.04407 -1.61462 D5 -2.71606 -0.00016 0.04046 0.00000 0.04046 -2.67560 D6 0.43927 -0.00019 0.03433 0.00000 0.03433 0.47360 D7 -3.11374 -0.00017 -0.01699 0.00000 -0.01699 -3.13073 D8 0.04583 -0.00032 -0.01927 0.00000 -0.01927 0.02656 D9 0.01454 -0.00016 -0.01110 0.00000 -0.01110 0.00344 D10 -3.10908 -0.00030 -0.01338 0.00000 -0.01337 -3.12245 D11 3.07775 0.00064 0.02654 0.00000 0.02654 3.10430 D12 -0.08361 0.00065 0.02415 0.00000 0.02414 -0.05947 D13 -0.05041 0.00060 0.02054 0.00000 0.02054 -0.02988 D14 3.07141 0.00062 0.01815 0.00000 0.01813 3.08954 D15 0.02650 -0.00043 -0.00794 0.00000 -0.00794 0.01857 D16 -3.09301 -0.00057 -0.01969 0.00000 -0.01969 -3.11270 D17 -3.13313 -0.00029 -0.00567 0.00000 -0.00567 -3.13879 D18 0.03055 -0.00042 -0.01742 0.00000 -0.01742 0.01312 D19 -0.03210 0.00056 0.01774 0.00000 0.01773 -0.01436 D20 -3.12942 0.00015 0.00193 0.00000 0.00192 -3.12750 D21 3.08737 0.00070 0.02953 0.00000 0.02953 3.11690 D22 -0.00995 0.00029 0.01372 0.00000 0.01372 0.00376 D23 -0.00312 -0.00013 -0.00852 0.00000 -0.00852 -0.01164 D24 -3.00505 -0.00183 -0.04478 0.00000 -0.04482 -3.04987 D25 3.09431 0.00029 0.00737 0.00000 0.00739 3.10169 D26 0.09238 -0.00140 -0.02889 0.00000 -0.02892 0.06347 D27 0.04521 -0.00048 -0.01097 0.00000 -0.01097 0.03424 D28 -3.07721 -0.00048 -0.00832 0.00000 -0.00831 -3.08553 D29 3.05574 0.00056 0.02104 0.00000 0.02101 3.07675 D30 -0.06669 0.00056 0.02369 0.00000 0.02366 -0.04303 D31 -0.43347 -0.00114 -0.45641 0.00000 -0.45641 -0.88988 D32 2.63859 0.00027 -0.42022 0.00000 -0.42022 2.21837 D33 2.84397 -0.00251 -0.49079 0.00000 -0.49079 2.35318 D34 -0.36715 -0.00110 -0.45460 0.00000 -0.45461 -0.82176 D35 3.00740 -0.00239 0.09016 0.00000 0.09032 3.09772 D36 -0.94692 0.00432 0.49274 0.00000 0.49258 -0.45434 D37 -0.06284 -0.00357 0.05299 0.00000 0.05315 -0.00969 D38 2.26602 0.00314 0.45557 0.00000 0.45541 2.72143 D39 -1.19815 -0.00474 -0.17175 0.00000 -0.17178 -1.36993 D40 0.94030 -0.00196 -0.18319 0.00000 -0.18323 0.75707 D41 2.99063 -0.00317 -0.19080 0.00000 -0.19085 2.79979 D42 2.70541 -0.00229 -0.55141 0.00000 -0.55137 2.15404 D43 -1.43933 0.00049 -0.56285 0.00000 -0.56281 -2.00214 D44 0.61101 -0.00071 -0.57047 0.00000 -0.57043 0.04058 D45 -1.34317 -0.00357 -0.10134 0.00000 -0.10114 -1.44432 D46 0.76653 -0.00242 -0.08053 0.00000 -0.08032 0.68621 D47 2.81768 -0.00582 -0.10505 0.00000 -0.10485 2.71283 D48 0.98223 0.00594 0.30226 0.00000 0.30206 1.28429 D49 3.09194 0.00709 0.32308 0.00000 0.32289 -2.86836 D50 -1.14010 0.00370 0.29856 0.00000 0.29835 -0.84174 D51 -1.04756 0.00099 0.00845 0.00000 0.00845 -1.03911 D52 1.05106 0.00184 0.01008 0.00000 0.01009 1.06115 D53 -3.13751 0.00162 0.00310 0.00000 0.00310 -3.13441 D54 3.09135 -0.00109 0.03398 0.00000 0.03398 3.12533 D55 -1.09321 -0.00024 0.03561 0.00000 0.03561 -1.05760 D56 1.00140 -0.00047 0.02863 0.00000 0.02863 1.03003 D57 1.02874 -0.00085 0.01615 0.00000 0.01615 1.04489 D58 3.12736 0.00000 0.01778 0.00000 0.01778 -3.13804 D59 -1.06121 -0.00022 0.01080 0.00000 0.01080 -1.05041 D60 -3.03139 -0.00185 -0.04924 0.00000 -0.04924 -3.08064 D61 -0.92508 -0.00241 -0.05436 0.00000 -0.05437 -0.97944 D62 1.16236 -0.00146 -0.05103 0.00000 -0.05103 1.11132 D63 1.12595 -0.00039 -0.05373 0.00000 -0.05372 1.07223 D64 -3.05092 -0.00095 -0.05885 0.00000 -0.05885 -3.10976 D65 -0.96348 0.00000 -0.05552 0.00000 -0.05552 -1.01900 D66 -0.93859 0.00073 -0.04784 0.00000 -0.04784 -0.98643 D67 1.16773 0.00017 -0.05296 0.00000 -0.05296 1.11477 D68 -3.02803 0.00112 -0.04963 0.00000 -0.04963 -3.07765 Item Value Threshold Converged? Maximum Force 0.012764 0.000450 NO RMS Force 0.002934 0.000300 NO Maximum Displacement 1.445042 0.001800 NO RMS Displacement 0.393447 0.001200 NO Predicted change in Energy=-3.063378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021371 0.029630 0.048687 2 6 0 -0.020080 0.007035 1.551990 3 6 0 1.175672 0.000188 2.264269 4 6 0 1.179509 -0.033574 3.651146 5 6 0 -0.016814 -0.083373 4.349700 6 6 0 -1.219353 -0.081892 3.652742 7 6 0 -1.213124 -0.016619 2.265263 8 1 0 -2.161294 0.036562 1.744431 9 6 0 -2.546719 -0.017678 4.353005 10 7 0 -2.791538 -0.903196 5.364190 11 6 0 -4.078471 -0.756589 6.047721 12 6 0 -4.058597 0.389252 7.047361 13 1 0 -3.290726 0.225485 7.803650 14 1 0 -3.853863 1.326515 6.534199 15 1 0 -5.023399 0.473240 7.547264 16 1 0 -4.860615 -0.590421 5.306112 17 1 0 -4.286710 -1.697591 6.555768 18 6 0 -2.143247 -2.207534 5.461883 19 6 0 -2.831742 -3.259496 4.600724 20 1 0 -2.366894 -4.235298 4.739101 21 1 0 -3.888225 -3.344404 4.854796 22 1 0 -2.755089 -2.987047 3.547396 23 1 0 -1.102621 -2.119892 5.167898 24 1 0 -2.157153 -2.501941 6.512368 25 8 0 -3.355430 0.835810 4.032735 26 1 0 -0.021424 -0.096783 5.432213 27 1 0 2.117966 -0.011326 4.188556 28 1 0 2.114346 0.036415 1.724877 29 1 0 0.834343 0.582546 -0.336144 30 1 0 0.034106 -0.984513 -0.351148 31 1 0 -0.930418 0.488821 -0.336160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503473 0.000000 3 C 2.518448 1.391837 0.000000 4 C 3.797870 2.418082 1.387294 0.000000 5 C 4.302500 2.799173 2.403753 1.386235 0.000000 6 C 3.799580 2.420604 2.769610 2.399350 1.389912 7 C 2.517067 1.390206 2.388856 2.765078 2.404266 8 H 2.730360 2.150047 3.377409 3.847265 3.376479 9 C 4.990669 3.772294 4.268411 3.791785 2.530760 10 N 6.066182 4.800247 5.115113 4.411347 3.066007 11 C 7.284683 6.104528 6.518684 5.823459 4.453488 12 C 8.087642 6.830433 7.101191 6.257061 4.882290 13 H 8.418224 7.058902 7.119285 6.106833 4.769032 14 H 7.644068 6.423498 6.729612 5.957909 4.634951 15 H 9.024729 7.822650 8.158572 7.342524 5.966584 16 H 7.172396 6.154767 6.785159 6.287455 4.963288 17 H 7.969850 6.793208 7.151017 6.409784 5.069956 18 C 6.229763 4.969850 5.110185 4.364124 3.204798 19 C 6.279935 5.279247 5.669562 5.234349 4.251423 20 H 6.759517 5.801947 6.050943 5.604918 4.786752 21 H 7.031028 6.091241 6.598499 6.171896 5.086971 22 H 5.367916 4.519562 5.101065 4.920856 4.071015 23 H 5.656489 4.332493 4.256339 3.444035 2.448639 24 H 7.262891 5.955450 5.951026 5.041104 3.886856 25 O 5.257234 4.238575 4.935243 4.633261 3.477315 26 H 5.385010 3.881612 3.387966 2.149054 1.082605 27 H 4.660145 3.394563 2.142646 1.081667 2.142065 28 H 2.714948 2.141618 1.083219 2.142272 3.383177 29 H 1.089063 2.150885 2.686596 4.049350 4.808852 30 H 1.091527 2.146634 3.018810 4.270198 4.786713 31 H 1.088729 2.150801 3.381806 4.541289 4.808261 6 7 8 9 10 6 C 0.000000 7 C 1.389027 0.000000 8 H 2.131416 1.083107 0.000000 9 C 1.502129 2.477325 2.637452 0.000000 10 N 2.464825 3.588978 3.792494 1.366227 0.000000 11 C 3.790210 4.802578 4.777339 2.400899 1.464549 12 C 4.450474 5.579418 5.643157 3.116235 2.471624 13 H 4.649205 5.920200 6.166478 3.538308 2.733875 14 H 4.150548 5.196280 5.241245 2.876298 2.732960 15 H 5.472315 6.531285 6.484999 4.071638 3.411977 16 H 4.031255 4.783325 4.512761 2.567209 2.093389 17 H 4.521805 5.539046 5.538380 3.271367 2.070377 18 C 2.940225 3.985425 4.342320 2.487542 1.459836 19 C 3.687226 4.311676 4.412699 3.263738 2.477225 20 H 4.443850 5.024769 5.221026 4.239071 3.416718 21 H 4.383127 4.993596 4.907912 3.621953 2.724280 22 H 3.287781 3.583987 3.570083 3.083760 2.764869 23 H 2.542197 3.586259 4.182249 2.677456 2.090770 24 H 3.861808 5.010580 5.401596 3.314539 2.068028 25 O 2.355715 2.905179 2.702053 1.218617 2.261612 26 H 2.145174 3.384693 4.265743 2.747373 2.885908 27 H 3.380795 3.846458 4.928296 4.667586 5.126478 28 H 3.852819 3.371481 4.275684 5.351215 6.180224 29 H 4.535456 3.364289 3.687917 5.812054 6.917244 30 H 4.291506 3.055815 3.202159 5.452016 6.376203 31 H 4.039869 2.665107 2.459360 4.985704 6.155931 11 12 13 14 15 11 C 0.000000 12 C 1.520733 0.000000 13 H 2.160625 1.090146 0.000000 14 H 2.150915 1.087986 1.772257 0.000000 15 H 2.157312 1.089862 1.768974 1.766973 0.000000 16 H 1.090571 2.152892 3.060711 2.489256 2.486089 17 H 1.089477 2.156065 2.499483 3.055003 2.497656 18 C 2.488682 3.595220 3.566534 4.070083 4.453160 19 C 3.148440 4.561203 4.755470 5.080803 5.236294 20 H 4.091870 5.438418 5.490311 6.030524 6.092055 21 H 2.855880 4.333193 4.668710 4.963775 4.807537 22 H 3.602486 5.034708 5.359381 5.360515 5.754803 23 H 3.389449 4.308826 4.151600 4.616691 5.268606 24 H 2.636970 3.501529 3.223547 4.187646 4.258882 25 O 2.668088 3.127592 3.820534 2.597413 3.907108 26 H 4.156179 4.375351 4.051655 4.234116 5.460596 27 H 6.512122 6.817855 6.509910 6.553976 7.906630 28 H 7.593867 8.158342 8.136463 7.772609 9.221627 29 H 8.165952 8.859705 9.132357 8.350712 9.822078 30 H 7.609912 8.565943 8.889282 8.238031 9.491486 31 H 7.226011 8.019464 8.479205 7.513329 8.882630 16 17 18 19 20 16 H 0.000000 17 H 1.765455 0.000000 18 C 3.165976 2.459890 0.000000 19 C 3.426056 2.894594 1.523891 0.000000 20 H 4.452558 3.664141 2.164315 1.089688 0.000000 21 H 2.955275 2.400852 2.169327 1.089917 1.766784 22 H 3.642820 3.613705 2.155748 1.090690 1.768894 23 H 4.059667 3.498992 1.084901 2.147148 2.501439 24 H 3.523871 2.276813 1.091048 2.164103 2.488573 25 O 2.433353 3.694740 3.574044 4.167540 5.214623 26 H 4.865937 4.692294 2.993039 4.311846 4.807176 27 H 7.091182 7.033282 4.960103 5.934652 6.185386 28 H 7.865637 8.204743 6.093243 6.602826 6.885825 29 H 8.102065 8.883843 7.089973 7.250803 7.695301 30 H 7.491207 8.178228 6.326767 6.157083 6.499464 31 H 6.960348 7.971435 6.508348 6.483652 7.080892 21 22 23 24 25 21 H 0.000000 22 H 1.766634 0.000000 23 H 3.058930 2.471565 0.000000 24 H 2.540453 3.063317 1.750885 0.000000 25 O 4.293465 3.900025 3.885861 4.327242 0.000000 26 H 5.082578 4.402168 2.309073 3.393060 3.734148 27 H 6.901276 5.745664 3.972069 5.466251 5.540756 28 H 7.566848 6.014507 5.181981 6.899929 5.990299 29 H 8.041732 6.380275 6.430356 8.084876 6.058502 30 H 6.932216 5.195036 5.748139 7.362883 5.832748 31 H 7.098469 5.522055 6.093414 7.573102 5.008825 26 27 28 29 30 26 H 0.000000 27 H 2.476080 0.000000 28 H 4.280607 2.464144 0.000000 29 H 5.870926 4.740600 2.486861 0.000000 30 H 5.851360 5.089055 3.111201 1.759625 0.000000 31 H 5.868844 5.478672 3.704475 1.767248 1.761034 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 -4.035843 -0.372205 -1.364191 2 6 0 -2.930695 -0.199557 -0.359565 3 6 0 -3.201779 0.253130 0.928378 4 6 0 -2.182138 0.425434 1.853163 5 6 0 -0.867649 0.167683 1.496329 6 6 0 -0.580052 -0.280526 0.212487 7 6 0 -1.611314 -0.479491 -0.696528 8 1 0 -1.370912 -0.879128 -1.674084 9 6 0 0.806516 -0.686834 -0.198285 10 7 0 1.837196 0.174154 0.052664 11 6 0 3.172878 -0.298968 -0.317488 12 6 0 3.729659 -1.274420 0.707752 13 1 0 3.797551 -0.803222 1.688456 14 1 0 3.083578 -2.146840 0.779704 15 1 0 4.725508 -1.605895 0.414140 16 1 0 3.124897 -0.775432 -1.297296 17 1 0 3.818068 0.575371 -0.396365 18 6 0 1.663990 1.618817 0.171285 19 6 0 1.639708 2.309989 -1.186631 20 1 0 1.571416 3.391010 -1.067674 21 1 0 2.540218 2.084596 -1.757770 22 1 0 0.777244 1.970998 -1.761822 23 1 0 0.744349 1.832652 0.705649 24 1 0 2.485803 1.997921 0.780620 25 8 0 0.987305 -1.778371 -0.709060 26 1 0 -0.068570 0.287568 2.216839 27 1 0 -2.414677 0.752463 2.857644 28 1 0 -4.226369 0.458933 1.213377 29 1 0 -4.965573 -0.664799 -0.878341 30 1 0 -4.221464 0.562707 -1.896090 31 1 0 -3.779553 -1.129329 -2.103386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2528595 0.3891163 0.3773833 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 893.6006154453 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= 2.63D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999378 0.035089 0.001121 0.003384 Ang= 4.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982390 -0.182792 -0.021881 -0.031913 Ang= -21.54 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) = -597.458968422 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 -0.000005628 0.000003175 0.000080410 2 6 -0.000236914 -0.000104362 -0.000125866 3 6 0.000236605 0.000091838 0.000248465 4 6 0.000081339 0.000094453 -0.000135959 5 6 0.000095457 0.000064461 0.000077359 6 6 -0.000175129 0.000105185 -0.000054075 7 6 0.000036728 -0.000079567 0.000074244 8 1 -0.000067811 -0.000065017 -0.000067411 9 6 0.000477740 -0.000175011 0.000260447 10 7 -0.000107540 0.000043607 -0.000247147 11 6 -0.000026290 0.000289467 -0.000022700 12 6 0.000058240 0.000131064 0.000098637 13 1 -0.000041087 -0.000022734 0.000005180 14 1 0.000008559 -0.000061353 -0.000183339 15 1 -0.000014999 -0.000034826 -0.000007620 16 1 -0.000057606 -0.000018501 0.000017506 17 1 0.000049866 -0.000121285 0.000028407 18 6 -0.000168128 -0.000297242 -0.000126109 19 6 0.000148461 0.000311530 0.000075870 20 1 0.000044131 -0.000091645 0.000024488 21 1 -0.000114809 -0.000139986 -0.000033831 22 1 -0.000050143 -0.000021604 0.000025209 23 1 0.000023483 0.000125684 0.000043131 24 1 0.000089656 -0.000040449 0.000031385 25 8 -0.000347610 0.000089804 0.000110700 26 1 0.000074678 0.000050044 -0.000034072 27 1 -0.000000577 -0.000106602 0.000004230 28 1 0.000018854 -0.000026456 -0.000012344 29 1 -0.000003228 0.000019499 -0.000041625 30 1 -0.000031755 0.000013611 -0.000092991 31 1 0.000005458 -0.000026782 -0.000020581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477740 RMS 0.000124025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451545 RMS 0.000092877 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 Update second derivatives using D2CorX and points 1 3 2 4 5 6 8 9 10 11 12 13 14 15 7 17 19 16 ITU= 0 -1 -1 0 0 -1 -1 1 -1 -1 -1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77507. Iteration 1 RMS(Cart)= 0.03131919 RMS(Int)= 0.00029740 Iteration 2 RMS(Cart)= 0.00055208 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84115 0.00006 -0.00004 0.00000 -0.00004 2.84112 R2 2.05803 0.00003 0.00007 0.00000 0.00007 2.05811 R3 2.06269 0.00001 0.00013 0.00000 0.00013 2.06282 R4 2.05740 -0.00001 0.00017 0.00000 0.00017 2.05757 R5 2.63019 0.00029 0.00010 0.00000 0.00010 2.63029 R6 2.62711 0.00004 0.00046 0.00000 0.00046 2.62757 R7 2.62161 -0.00011 -0.00002 0.00000 -0.00002 2.62158 R8 2.04699 0.00002 0.00003 0.00000 0.00003 2.04701 R9 2.61960 0.00008 0.00007 0.00000 0.00007 2.61968 R10 2.04406 0.00000 0.00005 0.00000 0.00005 2.04411 R11 2.62655 0.00025 0.00020 0.00000 0.00020 2.62676 R12 2.04583 -0.00003 0.00014 0.00000 0.00014 2.04596 R13 2.62488 0.00002 -0.00049 0.00000 -0.00049 2.62439 R14 2.83861 0.00010 0.00031 0.00000 0.00031 2.83892 R15 2.04677 0.00008 0.00025 0.00000 0.00025 2.04703 R16 2.58179 -0.00024 -0.00145 0.00000 -0.00145 2.58034 R17 2.30285 0.00026 0.00049 0.00000 0.00049 2.30334 R18 2.76760 0.00001 -0.00032 0.00000 -0.00032 2.76727 R19 2.75869 0.00011 -0.00060 0.00000 -0.00060 2.75809 R20 2.87377 -0.00006 0.00024 0.00000 0.00024 2.87401 R21 2.06088 0.00003 -0.00048 0.00000 -0.00048 2.06040 R22 2.05881 0.00011 0.00044 0.00000 0.00044 2.05925 R23 2.06008 -0.00002 0.00012 0.00000 0.00012 2.06020 R24 2.05600 0.00003 0.00014 0.00000 0.00014 2.05613 R25 2.05954 0.00001 0.00005 0.00000 0.00005 2.05960 R26 2.87974 -0.00007 -0.00079 0.00000 -0.00079 2.87894 R27 2.05017 0.00002 0.00020 0.00000 0.00020 2.05036 R28 2.06178 0.00004 0.00019 0.00000 0.00019 2.06197 R29 2.05921 0.00010 0.00016 0.00000 0.00016 2.05938 R30 2.05964 0.00012 0.00039 0.00000 0.00039 2.06004 R31 2.06111 -0.00002 -0.00005 0.00000 -0.00005 2.06106 A1 1.93936 0.00001 0.00039 0.00000 0.00039 1.93975 A2 1.93078 0.00013 0.00087 0.00000 0.00087 1.93165 A3 1.93960 -0.00001 -0.00036 0.00000 -0.00036 1.93923 A4 1.87793 -0.00005 0.00026 0.00000 0.00026 1.87819 A5 1.89338 -0.00003 -0.00029 0.00000 -0.00029 1.89309 A6 1.88054 -0.00007 -0.00090 0.00000 -0.00090 1.87964 A7 2.10890 0.00002 0.00049 0.00000 0.00049 2.10939 A8 2.10893 -0.00002 -0.00067 0.00000 -0.00067 2.10826 A9 2.06534 0.00001 0.00018 0.00000 0.00018 2.06552 A10 2.11075 -0.00002 -0.00014 0.00000 -0.00014 2.11061 A11 2.08229 0.00002 0.00000 0.00000 0.00000 2.08229 A12 2.09004 0.00000 0.00014 0.00000 0.00014 2.09018 A13 2.09700 0.00001 -0.00001 0.00000 -0.00001 2.09699 A14 2.09276 0.00001 0.00014 0.00000 0.00014 2.09290 A15 2.09337 -0.00002 -0.00011 0.00000 -0.00011 2.09326 A16 2.08741 0.00005 0.00006 0.00000 0.00006 2.08747 A17 2.10366 -0.00010 0.00030 0.00000 0.00030 2.10395 A18 2.09177 0.00005 -0.00033 0.00000 -0.00033 2.09144 A19 2.09099 -0.00008 0.00012 0.00000 0.00012 2.09112 A20 2.13036 0.00017 -0.00144 0.00000 -0.00144 2.12892 A21 2.05739 -0.00009 0.00156 0.00000 0.00156 2.05895 A22 2.11431 0.00004 -0.00017 0.00000 -0.00017 2.11414 A23 2.09868 -0.00004 -0.00101 0.00000 -0.00101 2.09768 A24 2.06999 0.00001 0.00117 0.00000 0.00117 2.07116 A25 2.06653 0.00030 -0.00092 0.00000 -0.00092 2.06560 A26 2.08730 0.00015 0.00060 0.00000 0.00060 2.08790 A27 2.12886 -0.00045 0.00041 0.00000 0.00041 2.12927 A28 2.02418 -0.00025 0.00317 0.00000 0.00322 2.02740 A29 2.15204 0.00004 0.00441 0.00000 0.00446 2.15650 A30 2.03581 0.00023 0.00352 0.00000 0.00357 2.03938 A31 1.95060 -0.00010 0.00005 0.00000 0.00005 1.95065 A32 1.90507 0.00008 -0.00179 0.00000 -0.00179 1.90328 A33 1.87458 -0.00003 -0.00025 0.00000 -0.00025 1.87433 A34 1.91938 -0.00006 0.00021 0.00000 0.00021 1.91959 A35 1.92491 0.00014 0.00136 0.00000 0.00136 1.92627 A36 1.88770 -0.00002 0.00039 0.00000 0.00039 1.88809 A37 1.93055 0.00004 0.00062 0.00000 0.00062 1.93117 A38 1.91932 -0.00026 -0.00190 0.00000 -0.00190 1.91743 A39 1.92624 -0.00002 0.00056 0.00000 0.00056 1.92681 A40 1.90084 0.00012 0.00077 0.00000 0.00077 1.90161 A41 1.89327 0.00001 -0.00026 0.00000 -0.00026 1.89301 A42 1.89288 0.00012 0.00022 0.00000 0.00022 1.89310 A43 1.95879 0.00010 0.00082 0.00000 0.00082 1.95961 A44 1.91309 -0.00016 -0.00092 0.00000 -0.00092 1.91217 A45 1.87535 0.00005 -0.00036 0.00000 -0.00036 1.87499 A46 1.91346 0.00006 0.00140 0.00000 0.00140 1.91486 A47 1.93057 -0.00004 0.00003 0.00000 0.00003 1.93060 A48 1.87018 -0.00002 -0.00111 0.00000 -0.00111 1.86906 A49 1.93229 -0.00004 -0.00008 0.00000 -0.00008 1.93221 A50 1.93905 0.00020 0.00030 0.00000 0.00030 1.93935 A51 1.91937 0.00003 0.00044 0.00000 0.00044 1.91981 A52 1.89035 -0.00009 -0.00045 0.00000 -0.00045 1.88990 A53 1.89267 -0.00001 -0.00007 0.00000 -0.00007 1.89260 A54 1.88884 -0.00009 -0.00016 0.00000 -0.00016 1.88868 D1 -0.56542 -0.00001 0.00296 0.00000 0.00296 -0.56246 D2 2.58378 -0.00003 0.00246 0.00000 0.00246 2.58624 D3 1.51937 0.00003 0.00411 0.00000 0.00411 1.52348 D4 -1.61462 0.00000 0.00361 0.00000 0.00361 -1.61101 D5 -2.67560 0.00002 0.00331 0.00000 0.00331 -2.67229 D6 0.47360 0.00000 0.00281 0.00000 0.00281 0.47641 D7 -3.13073 -0.00002 -0.00139 0.00000 -0.00139 -3.13212 D8 0.02656 -0.00005 -0.00158 0.00000 -0.00158 0.02498 D9 0.00344 0.00000 -0.00091 0.00000 -0.00091 0.00253 D10 -3.12245 -0.00003 -0.00110 0.00000 -0.00110 -3.12355 D11 3.10430 0.00005 0.00217 0.00000 0.00217 3.10647 D12 -0.05947 0.00006 0.00198 0.00000 0.00198 -0.05749 D13 -0.02988 0.00003 0.00169 0.00000 0.00169 -0.02819 D14 3.08954 0.00003 0.00150 0.00000 0.00150 3.09104 D15 0.01857 -0.00003 -0.00065 0.00000 -0.00065 0.01791 D16 -3.11270 -0.00006 -0.00161 0.00000 -0.00161 -3.11431 D17 -3.13879 0.00000 -0.00047 0.00000 -0.00047 -3.13926 D18 0.01312 -0.00003 -0.00142 0.00000 -0.00142 0.01170 D19 -0.01436 0.00003 0.00146 0.00000 0.00146 -0.01291 D20 -3.12750 0.00001 0.00017 0.00000 0.00017 -3.12733 D21 3.11690 0.00007 0.00241 0.00000 0.00241 3.11931 D22 0.00376 0.00005 0.00112 0.00000 0.00112 0.00489 D23 -0.01164 -0.00001 -0.00070 0.00000 -0.00070 -0.01233 D24 -3.04987 -0.00004 -0.00363 0.00000 -0.00364 -3.05350 D25 3.10169 0.00001 0.00059 0.00000 0.00059 3.10229 D26 0.06347 -0.00002 -0.00234 0.00000 -0.00234 0.06112 D27 0.03424 -0.00003 -0.00090 0.00000 -0.00090 0.03334 D28 -3.08553 -0.00003 -0.00069 0.00000 -0.00069 -3.08622 D29 3.07675 0.00002 0.00175 0.00000 0.00175 3.07850 D30 -0.04303 0.00001 0.00196 0.00000 0.00196 -0.04106 D31 -0.88988 -0.00012 -0.03733 0.00000 -0.03733 -0.92721 D32 2.21837 -0.00004 -0.03437 0.00000 -0.03437 2.18400 D33 2.35318 -0.00015 -0.04014 0.00000 -0.04014 2.31304 D34 -0.82176 -0.00007 -0.03718 0.00000 -0.03718 -0.85894 D35 3.09772 0.00000 0.00725 0.00000 0.00725 3.10497 D36 -0.45434 0.00007 0.04043 0.00000 0.04042 -0.41391 D37 -0.00969 -0.00009 0.00421 0.00000 0.00421 -0.00548 D38 2.72143 -0.00002 0.03739 0.00000 0.03739 2.75882 D39 -1.36993 0.00015 -0.01402 0.00000 -0.01402 -1.38395 D40 0.75707 0.00006 -0.01495 0.00000 -0.01495 0.74212 D41 2.79979 0.00006 -0.01557 0.00000 -0.01557 2.78421 D42 2.15404 0.00012 -0.04513 0.00000 -0.04513 2.10891 D43 -2.00214 0.00003 -0.04606 0.00000 -0.04606 -2.04820 D44 0.04058 0.00003 -0.04668 0.00000 -0.04668 -0.00611 D45 -1.44432 0.00003 -0.00844 0.00000 -0.00844 -1.45275 D46 0.68621 0.00006 -0.00675 0.00000 -0.00674 0.67947 D47 2.71283 -0.00002 -0.00874 0.00000 -0.00874 2.70409 D48 1.28429 -0.00001 0.02488 0.00000 0.02487 1.30917 D49 -2.86836 0.00002 0.02657 0.00000 0.02657 -2.84179 D50 -0.84174 -0.00006 0.02458 0.00000 0.02457 -0.81717 D51 -1.03911 0.00000 0.00069 0.00000 0.00069 -1.03842 D52 1.06115 0.00001 0.00082 0.00000 0.00082 1.06197 D53 -3.13441 -0.00002 0.00025 0.00000 0.00025 -3.13416 D54 3.12533 0.00001 0.00278 0.00000 0.00278 3.12811 D55 -1.05760 0.00002 0.00291 0.00000 0.00291 -1.05469 D56 1.03003 -0.00001 0.00234 0.00000 0.00234 1.03237 D57 1.04489 -0.00001 0.00132 0.00000 0.00132 1.04621 D58 -3.13804 -0.00001 0.00145 0.00000 0.00145 -3.13659 D59 -1.05041 -0.00004 0.00088 0.00000 0.00088 -1.04953 D60 -3.08064 -0.00009 -0.00402 0.00000 -0.00402 -3.08466 D61 -0.97944 -0.00009 -0.00444 0.00000 -0.00444 -0.98389 D62 1.11132 -0.00007 -0.00417 0.00000 -0.00417 1.10715 D63 1.07223 0.00001 -0.00440 0.00000 -0.00440 1.06783 D64 -3.10976 0.00000 -0.00482 0.00000 -0.00482 -3.11458 D65 -1.01900 0.00003 -0.00454 0.00000 -0.00454 -1.02354 D66 -0.98643 0.00002 -0.00391 0.00000 -0.00391 -0.99034 D67 1.11477 0.00001 -0.00433 0.00000 -0.00433 1.11043 D68 -3.07765 0.00004 -0.00406 0.00000 -0.00406 -3.08171 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.117346 0.001800 NO RMS Displacement 0.031259 0.001200 NO Predicted change in Energy=-1.620162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027669 -0.006960 0.050981 2 6 0 -0.024027 -0.009445 1.554428 3 6 0 1.172543 -0.008522 2.265470 4 6 0 1.177654 -0.022083 3.652677 5 6 0 -0.018158 -0.058304 4.353016 6 6 0 -1.221471 -0.065329 3.657212 7 6 0 -1.216663 -0.021213 2.269155 8 1 0 -2.164839 0.025057 1.747400 9 6 0 -2.547261 0.008219 4.359885 10 7 0 -2.805977 -0.893191 5.352357 11 6 0 -4.092334 -0.748256 6.036962 12 6 0 -4.057066 0.363588 7.074059 13 1 0 -3.293969 0.163388 7.826495 14 1 0 -3.836289 1.313064 6.590713 15 1 0 -5.021681 0.447019 7.574478 16 1 0 -4.867697 -0.544165 5.298077 17 1 0 -4.317967 -1.702775 6.511781 18 6 0 -2.147450 -2.191675 5.454683 19 6 0 -2.808020 -3.245196 4.574509 20 1 0 -2.333355 -4.216256 4.713600 21 1 0 -3.867627 -3.345596 4.810143 22 1 0 -2.717420 -2.964170 3.524571 23 1 0 -1.101829 -2.091085 5.183028 24 1 0 -2.178867 -2.492347 6.503116 25 8 0 -3.342731 0.880309 4.055999 26 1 0 -0.022081 -0.055783 5.435684 27 1 0 2.116681 0.004430 4.188952 28 1 0 2.110707 0.017617 1.724583 29 1 0 0.829745 0.536902 -0.342972 30 1 0 0.021498 -1.026387 -0.336236 31 1 0 -0.935353 0.451479 -0.338212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503454 0.000000 3 C 2.518824 1.391890 0.000000 4 C 3.798058 2.418025 1.387283 0.000000 5 C 4.302352 2.799021 2.403767 1.386273 0.000000 6 C 3.799141 2.420474 2.769743 2.399519 1.390020 7 C 2.516785 1.390451 2.389242 2.765300 2.404219 8 H 2.728801 2.149769 3.377520 3.847670 3.377045 9 C 4.991516 3.773276 4.268934 3.791576 2.529987 10 N 6.050536 4.790044 5.112742 4.417811 3.076955 11 C 7.273444 6.098366 6.518457 5.829658 4.462131 12 C 8.105366 6.846231 7.114056 6.265531 4.888235 13 H 8.435423 7.075396 7.134724 6.119687 4.779660 14 H 7.682196 6.453412 6.748534 5.962742 4.633148 15 H 9.041529 7.837468 8.170770 7.350668 5.972303 16 H 7.158664 6.145077 6.779979 6.286984 4.964597 17 H 7.938789 6.773525 7.144743 6.418804 5.084576 18 C 6.202132 4.948034 5.095055 4.360123 3.209178 19 C 6.219230 5.228919 5.626064 5.208054 4.241305 20 H 6.691366 5.745487 5.999140 5.571699 4.772706 21 H 6.967165 6.041758 6.558562 6.151449 5.082683 22 H 5.295817 4.457155 5.045097 4.883020 4.051715 23 H 5.642278 4.319909 4.245230 3.437846 2.448562 24 H 7.241191 5.941183 5.946342 5.049103 3.900790 25 O 5.274187 4.250096 4.937986 4.627186 3.467275 26 H 5.384928 3.881533 3.388158 2.149328 1.082678 27 H 4.660598 3.394634 2.142743 1.081696 2.142053 28 H 2.715548 2.141675 1.083233 2.142361 3.383267 29 H 1.089102 2.151174 2.686813 4.049532 4.808899 30 H 1.091597 2.147290 3.021560 4.272792 4.788303 31 H 1.088819 2.150594 3.381418 4.540513 4.807156 6 7 8 9 10 6 C 0.000000 7 C 1.388766 0.000000 8 H 2.132017 1.083240 0.000000 9 C 1.502291 2.478409 2.640381 0.000000 10 N 2.463642 3.576646 3.774912 1.365457 0.000000 11 C 3.790970 4.795252 4.765878 2.402518 1.464378 12 C 4.460875 5.594913 5.662899 3.126105 2.471633 13 H 4.661597 5.935765 6.184616 3.549512 2.734201 14 H 4.164452 5.226719 5.283028 2.888045 2.731780 15 H 5.481703 6.545521 6.503417 4.080307 3.412231 16 H 4.026994 4.772619 4.498529 2.563153 2.091758 17 H 4.518637 5.517754 5.506423 3.270100 2.070218 18 C 2.934227 3.965458 4.319509 2.489571 1.459518 19 C 3.670167 4.270965 4.370445 3.270897 2.477293 20 H 4.425205 4.982037 5.178367 4.244650 3.416745 21 H 4.369387 4.953357 4.862220 3.632378 2.726790 22 H 3.264772 3.534026 3.521245 3.092216 2.763621 23 H 2.538920 3.576060 4.172720 2.678416 2.089915 24 H 3.860855 4.995875 5.380926 3.313908 2.067563 25 O 2.356481 2.919883 2.729197 1.218876 2.261404 26 H 2.145132 3.384542 4.266309 2.745537 2.908312 27 H 3.380958 3.846747 4.928795 4.667075 5.137296 28 H 3.852966 3.371863 4.275614 5.351782 6.177710 29 H 4.535597 3.364890 3.687706 5.813823 6.906548 30 H 4.291413 3.054747 3.197990 5.451833 6.353932 31 H 4.038857 2.664758 2.458302 4.986667 6.139214 11 12 13 14 15 11 C 0.000000 12 C 1.520859 0.000000 13 H 2.161230 1.090210 0.000000 14 H 2.149707 1.088058 1.772857 0.000000 15 H 2.157852 1.089891 1.768882 1.767196 0.000000 16 H 1.090317 2.152963 3.061070 2.486766 2.487600 17 H 1.089711 2.157333 2.501922 3.055083 2.499230 18 C 2.491000 3.577483 3.533600 4.052892 4.440432 19 C 3.165903 4.564120 4.736033 5.089219 5.247148 20 H 4.107592 5.433039 5.458405 6.029572 6.095724 21 H 2.881275 4.349626 4.662664 4.987436 4.832940 22 H 3.621156 5.046532 5.349821 5.380318 5.774736 23 H 3.387552 4.281920 4.108047 4.587709 5.246545 24 H 2.630686 3.465541 3.169813 4.151611 4.227207 25 O 2.671767 3.144194 3.838358 2.618329 3.922538 26 H 4.172292 4.375071 4.058235 4.213789 5.461067 27 H 6.521775 6.824074 6.521666 6.551247 7.912893 28 H 7.593477 8.171781 8.152614 7.792571 9.234534 29 H 8.159782 8.883878 9.158860 8.393466 9.845469 30 H 7.590693 8.571999 8.890336 8.266690 9.496524 31 H 7.214481 8.043293 8.503441 7.560936 8.905546 16 17 18 19 20 16 H 0.000000 17 H 1.765689 0.000000 18 C 3.184110 2.463255 0.000000 19 C 3.472951 2.900349 1.523471 0.000000 20 H 4.499861 3.672836 2.163953 1.089775 0.000000 21 H 3.014338 2.407745 2.169325 1.090124 1.766737 22 H 3.691265 3.616115 2.155677 1.090666 1.768902 23 H 4.072831 3.501416 1.085006 2.147872 2.500674 24 H 3.532328 2.280186 1.091148 2.163826 2.489598 25 O 2.428457 3.695168 3.580795 4.192202 5.237008 26 H 4.872109 4.724956 3.013236 4.321509 4.813827 27 H 7.093141 7.050872 4.960622 5.912817 6.155670 28 H 7.860253 8.197857 6.076719 6.554533 6.827122 29 H 8.090178 8.860176 7.065523 7.191607 7.626705 30 H 7.475443 8.135342 6.292612 6.086436 6.420393 31 H 6.944234 7.937587 6.481749 6.427061 7.018758 21 22 23 24 25 21 H 0.000000 22 H 1.766680 0.000000 23 H 3.059817 2.474447 0.000000 24 H 2.538918 3.063395 1.750330 0.000000 25 O 4.324640 3.931087 3.888574 4.326404 0.000000 26 H 5.099255 4.401809 2.317789 3.424615 3.715712 27 H 6.886255 5.711613 3.967138 5.480966 5.530824 28 H 7.521460 5.953304 5.169899 6.894545 5.993306 29 H 7.980832 6.308548 6.416694 8.068272 6.072761 30 H 6.854870 5.114930 5.732165 7.332625 5.851944 31 H 7.037156 5.455595 6.080825 7.550908 5.028763 26 27 28 29 30 26 H 0.000000 27 H 2.476342 0.000000 28 H 4.280940 2.464412 0.000000 29 H 5.871094 4.741103 2.487026 0.000000 30 H 5.853122 5.092122 3.114757 1.759881 0.000000 31 H 5.867645 5.478137 3.704300 1.767171 1.760584 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 -4.026652 -0.281970 -1.388013 2 6 0 -2.924419 -0.177198 -0.370919 3 6 0 -3.197686 0.194660 0.942247 4 6 0 -2.180300 0.302625 1.879170 5 6 0 -0.866034 0.060050 1.510910 6 6 0 -0.576261 -0.306752 0.201848 7 6 0 -1.605030 -0.441417 -0.721282 8 1 0 -1.364282 -0.778397 -1.722229 9 6 0 0.811157 -0.689838 -0.228496 10 7 0 1.835026 0.172309 0.041445 11 6 0 3.173226 -0.269830 -0.356220 12 6 0 3.759966 -1.257784 0.640121 13 1 0 3.832676 -0.807697 1.630420 14 1 0 3.128728 -2.142039 0.699285 15 1 0 4.757386 -1.565963 0.327006 16 1 0 3.118094 -0.726068 -1.344955 17 1 0 3.802116 0.617374 -0.425754 18 6 0 1.649464 1.604620 0.251783 19 6 0 1.585703 2.377434 -1.059574 20 1 0 1.504728 3.447960 -0.872423 21 1 0 2.476841 2.202105 -1.662487 22 1 0 0.715960 2.061404 -1.636831 23 1 0 0.741139 1.773539 0.820686 24 1 0 2.481439 1.955475 0.864419 25 8 0 0.997834 -1.763536 -0.774375 26 1 0 -0.068527 0.129583 2.239840 27 1 0 -2.414225 0.568221 2.901326 28 1 0 -4.222186 0.387734 1.236385 29 1 0 -4.960132 -0.597966 -0.924433 30 1 0 -4.204769 0.684003 -1.864201 31 1 0 -3.771644 -0.994738 -2.170612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2532184 0.3894373 0.3782057 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 893.6601202358 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= 2.63D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.008178 0.000223 0.000757 Ang= 0.94 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999634 -0.026915 -0.000899 -0.002626 Ang= -3.10 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) = -597.458982938 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.000040812 -0.000016668 0.000008846 2 6 -0.000247350 0.000017234 -0.000082538 3 6 0.000188217 -0.000024203 0.000177028 4 6 -0.000016586 0.000094710 -0.000100732 5 6 0.000053103 0.000069183 -0.000038120 6 6 -0.000080393 0.000139681 0.000060728 7 6 0.000072893 0.000039532 -0.000185871 8 1 -0.000026634 -0.000071926 0.000043917 9 6 0.000288110 -0.000018805 0.000498429 10 7 -0.000054638 0.000266775 -0.000277806 11 6 0.000086509 0.000020719 -0.000062569 12 6 -0.000028543 0.000028146 -0.000005009 13 1 -0.000017409 0.000005947 -0.000035702 14 1 0.000042326 0.000003736 -0.000119940 15 1 0.000008496 -0.000001726 -0.000009155 16 1 -0.000010187 0.000019883 0.000007455 17 1 -0.000012093 -0.000016214 -0.000071823 18 6 -0.000002896 0.000037458 0.000108467 19 6 -0.000027900 -0.000008054 -0.000029476 20 1 -0.000005994 -0.000043009 -0.000000197 21 1 0.000001953 0.000043491 0.000021778 22 1 -0.000005672 -0.000037589 0.000021861 23 1 -0.000036128 -0.000064239 -0.000080312 24 1 0.000043373 0.000008271 0.000015408 25 8 -0.000255248 -0.000272340 0.000156104 26 1 0.000018624 -0.000126329 -0.000008633 27 1 0.000034798 -0.000036739 0.000027266 28 1 -0.000009707 -0.000026676 0.000003694 29 1 -0.000002661 -0.000002450 -0.000026814 30 1 -0.000020841 -0.000004129 -0.000004919 31 1 0.000063290 -0.000023672 -0.000011364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498429 RMS 0.000103223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655099 RMS 0.000113917 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 8 9 10 11 12 13 14 15 7 17 16 19 20 ITU= 0 0 -1 -1 0 0 -1 -1 1 -1 -1 -1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00041 0.00318 0.00361 0.00521 0.00623 Eigenvalues --- 0.00699 0.00869 0.01514 0.01788 0.02055 Eigenvalues --- 0.02078 0.02104 0.02122 0.02150 0.02164 Eigenvalues --- 0.02406 0.03293 0.04487 0.04844 0.05025 Eigenvalues --- 0.05294 0.05463 0.05489 0.05636 0.05659 Eigenvalues --- 0.05828 0.07088 0.07256 0.09404 0.09707 Eigenvalues --- 0.11631 0.13060 0.14189 0.15706 0.15946 Eigenvalues --- 0.15990 0.15997 0.16000 0.16005 0.16028 Eigenvalues --- 0.16043 0.16095 0.16137 0.16538 0.16755 Eigenvalues --- 0.21439 0.22031 0.22879 0.23301 0.23447 Eigenvalues --- 0.24106 0.24864 0.24920 0.26276 0.28120 Eigenvalues --- 0.29021 0.29799 0.30847 0.31577 0.33883 Eigenvalues --- 0.33974 0.34071 0.34102 0.34130 0.34198 Eigenvalues --- 0.34239 0.34252 0.34268 0.34350 0.34467 Eigenvalues --- 0.34724 0.35036 0.35069 0.35185 0.35241 Eigenvalues --- 0.35549 0.36228 0.37531 0.41690 0.42080 Eigenvalues --- 0.44881 0.45921 0.46639 0.49639 0.53840 Eigenvalues --- 0.65700 0.88123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-3.65052449D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.21011 0.78989 Iteration 1 RMS(Cart)= 0.05657647 RMS(Int)= 0.00148355 Iteration 2 RMS(Cart)= 0.00232840 RMS(Int)= 0.00007484 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00007482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84112 0.00002 0.00003 -0.00006 -0.00003 2.84108 R2 2.05811 0.00001 -0.00006 0.00004 -0.00002 2.05808 R3 2.06282 0.00000 -0.00011 -0.00002 -0.00012 2.06270 R4 2.05757 -0.00006 -0.00013 0.00005 -0.00008 2.05749 R5 2.63029 0.00022 -0.00008 -0.00014 -0.00022 2.63007 R6 2.62757 -0.00004 -0.00037 0.00015 -0.00022 2.62735 R7 2.62158 -0.00008 0.00002 0.00022 0.00023 2.62182 R8 2.04701 -0.00001 -0.00002 0.00003 0.00001 2.04703 R9 2.61968 0.00000 -0.00006 -0.00027 -0.00033 2.61935 R10 2.04411 0.00005 -0.00004 -0.00004 -0.00008 2.04403 R11 2.62676 0.00006 -0.00016 0.00061 0.00044 2.62720 R12 2.04596 -0.00001 -0.00011 -0.00018 -0.00029 2.04568 R13 2.62439 0.00013 0.00039 -0.00022 0.00017 2.62456 R14 2.83892 0.00006 -0.00024 -0.00105 -0.00129 2.83763 R15 2.04703 0.00000 -0.00020 0.00000 -0.00019 2.04683 R16 2.58034 -0.00055 0.00115 0.00228 0.00342 2.58376 R17 2.30334 -0.00007 -0.00039 0.00036 -0.00003 2.30332 R18 2.76727 -0.00018 0.00026 0.00164 0.00189 2.76917 R19 2.75809 0.00005 0.00048 0.00116 0.00164 2.75972 R20 2.87401 -0.00010 -0.00019 -0.00019 -0.00038 2.87363 R21 2.06040 0.00001 0.00038 0.00105 0.00143 2.06183 R22 2.05925 -0.00001 -0.00035 0.00009 -0.00026 2.05900 R23 2.06020 -0.00004 -0.00010 -0.00040 -0.00050 2.05970 R24 2.05613 0.00006 -0.00011 -0.00059 -0.00070 2.05543 R25 2.05960 -0.00001 -0.00004 0.00008 0.00004 2.05963 R26 2.87894 0.00006 0.00063 -0.00073 -0.00011 2.87884 R27 2.05036 -0.00002 -0.00016 0.00013 -0.00003 2.05033 R28 2.06197 0.00001 -0.00015 -0.00011 -0.00026 2.06171 R29 2.05938 0.00003 -0.00013 0.00017 0.00004 2.05941 R30 2.06004 0.00000 -0.00031 0.00017 -0.00014 2.05989 R31 2.06106 -0.00003 0.00004 0.00014 0.00018 2.06124 A1 1.93975 0.00002 -0.00031 -0.00020 -0.00051 1.93924 A2 1.93165 0.00000 -0.00068 0.00079 0.00011 1.93175 A3 1.93923 0.00004 0.00029 0.00009 0.00038 1.93962 A4 1.87819 -0.00001 -0.00021 -0.00034 -0.00054 1.87765 A5 1.89309 -0.00003 0.00023 -0.00038 -0.00016 1.89294 A6 1.87964 -0.00002 0.00071 0.00001 0.00072 1.88036 A7 2.10939 -0.00003 -0.00038 0.00002 -0.00037 2.10902 A8 2.10826 0.00005 0.00053 0.00008 0.00060 2.10886 A9 2.06552 -0.00002 -0.00014 -0.00008 -0.00023 2.06529 A10 2.11061 0.00001 0.00011 0.00004 0.00015 2.11076 A11 2.08229 0.00000 0.00000 0.00003 0.00003 2.08232 A12 2.09018 -0.00001 -0.00011 -0.00006 -0.00018 2.09000 A13 2.09699 0.00001 0.00001 0.00011 0.00012 2.09711 A14 2.09290 0.00001 -0.00011 -0.00020 -0.00031 2.09259 A15 2.09326 -0.00002 0.00009 0.00008 0.00017 2.09343 A16 2.08747 0.00004 -0.00005 -0.00012 -0.00017 2.08730 A17 2.10395 -0.00003 -0.00024 0.00014 -0.00010 2.10386 A18 2.09144 0.00000 0.00026 -0.00004 0.00022 2.09166 A19 2.09112 -0.00003 -0.00010 -0.00006 -0.00016 2.09096 A20 2.12892 0.00010 0.00114 -0.00010 0.00104 2.12995 A21 2.05895 -0.00006 -0.00123 0.00016 -0.00107 2.05788 A22 2.11414 0.00000 0.00013 0.00015 0.00028 2.11442 A23 2.09768 0.00005 0.00079 -0.00013 0.00067 2.09835 A24 2.07116 -0.00006 -0.00093 -0.00003 -0.00096 2.07020 A25 2.06560 0.00048 0.00073 -0.00026 0.00046 2.06606 A26 2.08790 0.00018 -0.00047 -0.00013 -0.00061 2.08729 A27 2.12927 -0.00066 -0.00032 0.00028 -0.00005 2.12922 A28 2.02740 -0.00054 -0.00254 -0.00371 -0.00679 2.02061 A29 2.15650 0.00046 -0.00352 -0.00844 -0.01242 2.14408 A30 2.03938 0.00007 -0.00282 -0.00036 -0.00372 2.03566 A31 1.95065 -0.00014 -0.00004 0.00087 0.00083 1.95148 A32 1.90328 0.00005 0.00142 0.00314 0.00455 1.90783 A33 1.87433 0.00002 0.00020 -0.00153 -0.00133 1.87300 A34 1.91959 -0.00005 -0.00016 -0.00102 -0.00119 1.91840 A35 1.92627 0.00016 -0.00108 -0.00148 -0.00256 1.92371 A36 1.88809 -0.00004 -0.00031 0.00005 -0.00026 1.88783 A37 1.93117 0.00001 -0.00049 -0.00010 -0.00059 1.93058 A38 1.91743 -0.00016 0.00150 -0.00088 0.00062 1.91804 A39 1.92681 0.00002 -0.00045 -0.00229 -0.00274 1.92407 A40 1.90161 0.00006 -0.00061 0.00222 0.00160 1.90322 A41 1.89301 0.00001 0.00021 0.00049 0.00069 1.89370 A42 1.89310 0.00007 -0.00018 0.00066 0.00048 1.89358 A43 1.95961 -0.00009 -0.00065 0.00050 -0.00015 1.95946 A44 1.91217 0.00008 0.00073 -0.00257 -0.00184 1.91033 A45 1.87499 0.00003 0.00028 0.00105 0.00133 1.87632 A46 1.91486 -0.00001 -0.00111 0.00118 0.00007 1.91493 A47 1.93060 0.00000 -0.00002 0.00004 0.00002 1.93061 A48 1.86906 0.00000 0.00088 -0.00028 0.00060 1.86967 A49 1.93221 0.00005 0.00006 -0.00026 -0.00020 1.93201 A50 1.93935 -0.00008 -0.00024 0.00010 -0.00014 1.93921 A51 1.91981 0.00005 -0.00034 0.00144 0.00109 1.92090 A52 1.88990 0.00001 0.00035 -0.00044 -0.00008 1.88981 A53 1.89260 -0.00003 0.00005 -0.00066 -0.00061 1.89199 A54 1.88868 0.00000 0.00013 -0.00022 -0.00009 1.88859 D1 -0.56246 0.00000 -0.00234 -0.00114 -0.00348 -0.56594 D2 2.58624 0.00002 -0.00194 -0.00278 -0.00472 2.58152 D3 1.52348 0.00000 -0.00324 -0.00117 -0.00442 1.51906 D4 -1.61101 0.00002 -0.00285 -0.00281 -0.00566 -1.61667 D5 -2.67229 0.00000 -0.00261 -0.00058 -0.00319 -2.67548 D6 0.47641 0.00002 -0.00222 -0.00222 -0.00444 0.47197 D7 -3.13212 0.00003 0.00110 -0.00152 -0.00042 -3.13254 D8 0.02498 0.00000 0.00125 -0.00189 -0.00064 0.02434 D9 0.00253 0.00000 0.00072 0.00008 0.00080 0.00333 D10 -3.12355 -0.00002 0.00087 -0.00029 0.00058 -3.12297 D11 3.10647 -0.00003 -0.00171 0.00252 0.00080 3.10727 D12 -0.05749 0.00002 -0.00157 0.00202 0.00046 -0.05703 D13 -0.02819 -0.00001 -0.00133 0.00092 -0.00041 -0.02861 D14 3.09104 0.00004 -0.00118 0.00042 -0.00076 3.09028 D15 0.01791 0.00001 0.00052 -0.00095 -0.00043 0.01748 D16 -3.11431 -0.00005 0.00127 -0.00041 0.00086 -3.11345 D17 -3.13926 0.00004 0.00037 -0.00058 -0.00021 -3.13947 D18 0.01170 -0.00002 0.00112 -0.00004 0.00108 0.01279 D19 -0.01291 -0.00002 -0.00115 0.00082 -0.00033 -0.01324 D20 -3.12733 -0.00008 -0.00013 0.00193 0.00180 -3.12553 D21 3.11931 0.00004 -0.00191 0.00028 -0.00163 3.11768 D22 0.00489 -0.00003 -0.00089 0.00139 0.00050 0.00539 D23 -0.01233 0.00002 0.00055 0.00017 0.00072 -0.01161 D24 -3.05350 -0.00003 0.00287 0.00010 0.00297 -3.05053 D25 3.10229 0.00008 -0.00047 -0.00093 -0.00140 3.10088 D26 0.06112 0.00003 0.00185 -0.00101 0.00085 0.06197 D27 0.03334 0.00000 0.00071 -0.00105 -0.00034 0.03300 D28 -3.08622 -0.00005 0.00054 -0.00056 -0.00002 -3.08624 D29 3.07850 0.00005 -0.00138 -0.00100 -0.00238 3.07612 D30 -0.04106 0.00000 -0.00155 -0.00051 -0.00206 -0.04312 D31 -0.92721 -0.00001 0.02949 0.02261 0.05210 -0.87511 D32 2.18400 0.00010 0.02715 0.01829 0.04544 2.22944 D33 2.31304 -0.00006 0.03171 0.02256 0.05426 2.36730 D34 -0.85894 0.00005 0.02937 0.01823 0.04760 -0.81133 D35 3.10497 0.00006 -0.00573 -0.00306 -0.00889 3.09608 D36 -0.41391 0.00003 -0.03193 -0.04089 -0.07272 -0.48663 D37 -0.00548 -0.00007 -0.00333 0.00138 -0.00205 -0.00753 D38 2.75882 -0.00010 -0.02953 -0.03645 -0.06588 2.69294 D39 -1.38395 0.00017 0.01108 0.04184 0.05287 -1.33109 D40 0.74212 0.00005 0.01181 0.04327 0.05504 0.79716 D41 2.78421 0.00004 0.01230 0.04415 0.05640 2.84061 D42 2.10891 0.00010 0.03565 0.07881 0.11451 2.22342 D43 -2.04820 -0.00002 0.03638 0.08024 0.11668 -1.93153 D44 -0.00611 -0.00003 0.03688 0.08111 0.11804 0.11193 D45 -1.45275 0.00000 0.00666 0.02041 0.02703 -1.42572 D46 0.67947 -0.00002 0.00533 0.02044 0.02572 0.70519 D47 2.70409 0.00004 0.00690 0.01935 0.02620 2.73029 D48 1.30917 -0.00015 -0.01965 -0.01833 -0.03793 1.27124 D49 -2.84179 -0.00017 -0.02099 -0.01831 -0.03924 -2.88104 D50 -0.81717 -0.00011 -0.01941 -0.01940 -0.03876 -0.85593 D51 -1.03842 -0.00002 -0.00055 -0.00596 -0.00650 -1.04492 D52 1.06197 -0.00005 -0.00065 -0.00383 -0.00448 1.05748 D53 -3.13416 -0.00005 -0.00020 -0.00501 -0.00521 -3.13937 D54 3.12811 0.00005 -0.00220 -0.00981 -0.01201 3.11610 D55 -1.05469 0.00002 -0.00230 -0.00769 -0.00999 -1.06468 D56 1.03237 0.00001 -0.00185 -0.00887 -0.01072 1.02166 D57 1.04621 0.00002 -0.00104 -0.00830 -0.00935 1.03687 D58 -3.13659 -0.00001 -0.00115 -0.00618 -0.00733 3.13927 D59 -1.04953 -0.00001 -0.00070 -0.00735 -0.00805 -1.05758 D60 -3.08466 0.00004 0.00318 -0.00462 -0.00144 -3.08610 D61 -0.98389 0.00003 0.00351 -0.00528 -0.00177 -0.98566 D62 1.10715 0.00002 0.00329 -0.00455 -0.00126 1.10590 D63 1.06783 0.00000 0.00347 -0.00251 0.00096 1.06879 D64 -3.11458 0.00000 0.00381 -0.00318 0.00063 -3.11395 D65 -1.02354 -0.00001 0.00359 -0.00245 0.00114 -1.02240 D66 -0.99034 0.00001 0.00309 -0.00292 0.00017 -0.99017 D67 1.11043 0.00000 0.00342 -0.00359 -0.00017 1.11027 D68 -3.08171 -0.00001 0.00321 -0.00286 0.00035 -3.08136 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.266082 0.001800 NO RMS Displacement 0.056736 0.001200 NO Predicted change in Energy=-1.925997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025136 0.044452 0.054722 2 6 0 -0.020706 0.011026 1.557779 3 6 0 1.176374 0.002583 2.267679 4 6 0 1.182975 -0.039017 3.654445 5 6 0 -0.011728 -0.093890 4.355117 6 6 0 -1.215906 -0.090962 3.660310 7 6 0 -1.212400 -0.019222 2.273310 8 1 0 -2.161567 0.034305 1.754270 9 6 0 -2.541290 -0.032887 4.363733 10 7 0 -2.775042 -0.913522 5.383178 11 6 0 -4.062122 -0.767873 6.068415 12 6 0 -4.065356 0.419693 7.018194 13 1 0 -3.294080 0.304193 7.779626 14 1 0 -3.882301 1.337470 6.463902 15 1 0 -5.031979 0.502700 7.514837 16 1 0 -4.854539 -0.653170 5.327228 17 1 0 -4.242767 -1.690733 6.618750 18 6 0 -2.138247 -2.225618 5.458113 19 6 0 -2.845126 -3.260674 4.592219 20 1 0 -2.384142 -4.241092 4.710236 21 1 0 -3.898382 -3.343594 4.860511 22 1 0 -2.782552 -2.974973 3.541403 23 1 0 -1.100165 -2.141372 5.153988 24 1 0 -2.142376 -2.533101 6.504890 25 8 0 -3.356993 0.813648 4.041810 26 1 0 -0.014359 -0.111592 5.437495 27 1 0 2.122535 -0.018594 4.189969 28 1 0 2.113969 0.043383 1.726699 29 1 0 0.827933 0.603138 -0.327720 30 1 0 0.032803 -0.966204 -0.353517 31 1 0 -0.936300 0.503832 -0.324995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503435 0.000000 3 C 2.518444 1.391772 0.000000 4 C 3.797961 2.418132 1.387406 0.000000 5 C 4.302641 2.799319 2.403808 1.386098 0.000000 6 C 3.799544 2.420648 2.769688 2.399450 1.390255 7 C 2.517098 1.390336 2.388880 2.765095 2.404394 8 H 2.730001 2.149985 3.377343 3.847338 3.376781 9 C 4.990451 3.772089 4.267989 3.791211 2.530312 10 N 6.072244 4.803627 5.114613 4.406720 3.060165 11 C 7.288459 6.106191 6.517748 5.819754 4.449195 12 C 8.059412 6.807520 7.086402 6.250616 4.877257 13 H 8.392116 7.036498 7.103344 6.097454 4.760207 14 H 7.591259 6.382900 6.706743 5.953552 4.634339 15 H 8.996210 7.800073 8.144104 7.336330 5.961767 16 H 7.183950 6.165699 6.794318 6.294996 4.970977 17 H 7.992856 6.806997 7.153057 6.399527 5.057236 18 C 6.230176 4.969825 5.111796 4.366344 3.206704 19 C 6.282124 5.281022 5.676689 5.242528 4.255924 20 H 6.753119 5.796924 6.054101 5.612171 4.791007 21 H 7.041059 6.099007 6.608542 6.180212 5.091373 22 H 5.373752 4.525344 5.114812 4.935385 4.079244 23 H 5.651197 4.327905 4.255578 3.446919 2.452564 24 H 7.261622 5.953820 5.949601 5.040184 3.887279 25 O 5.252600 4.236203 4.935259 4.635558 3.480313 26 H 5.385046 3.881658 3.388011 2.148987 1.082526 27 H 4.660122 3.394523 2.142631 1.081654 2.141967 28 H 2.715010 2.141592 1.083240 2.142369 3.383196 29 H 1.089090 2.150789 2.686666 4.049205 4.808310 30 H 1.091532 2.147300 3.019432 4.271573 4.788962 31 H 1.088777 2.150816 3.381804 4.541141 4.807864 6 7 8 9 10 6 C 0.000000 7 C 1.388858 0.000000 8 H 2.131421 1.083137 0.000000 9 C 1.501607 2.477096 2.637803 0.000000 10 N 2.464911 3.593452 3.800487 1.367269 0.000000 11 C 3.789212 4.804604 4.781992 2.399807 1.465380 12 C 4.433455 5.553911 5.610867 3.094150 2.472983 13 H 4.630737 5.895550 6.136803 3.514063 2.737735 14 H 4.124344 5.150733 5.180715 2.843746 2.731474 15 H 5.456394 6.506550 6.453123 4.052140 3.412245 16 H 4.041578 4.795152 4.526671 2.581510 2.096478 17 H 4.524768 5.555171 5.565098 3.275451 2.070003 18 C 2.939314 3.983509 4.338922 2.483582 1.460383 19 C 3.683733 4.306988 4.402056 3.250098 2.477833 20 H 4.437420 5.013559 5.202528 4.225370 3.417365 21 H 4.383581 4.995954 4.906676 3.612378 2.727696 22 H 3.284210 3.579092 3.554605 3.064361 2.764376 23 H 2.539419 3.579723 4.173514 2.673397 2.089344 24 H 3.861868 5.009063 5.400031 3.315834 2.069189 25 O 2.355444 2.901817 2.696156 1.218863 2.262974 26 H 2.145350 3.384657 4.265904 2.746732 2.875311 27 H 3.380971 3.846476 4.928383 4.667083 5.119659 28 H 3.852916 3.371562 4.275634 5.350814 6.179639 29 H 4.534692 3.363874 3.687189 5.810846 6.920697 30 H 4.293731 3.057373 3.202974 5.454310 6.387209 31 H 4.039136 2.664772 2.458674 4.984801 6.162232 11 12 13 14 15 11 C 0.000000 12 C 1.520659 0.000000 13 H 2.160430 1.089947 0.000000 14 H 2.149701 1.087687 1.773357 0.000000 15 H 2.155717 1.089911 1.769127 1.767220 0.000000 16 H 1.091073 2.152490 3.060365 2.489965 2.480556 17 H 1.089574 2.155209 2.495469 3.053510 2.497393 18 C 2.489736 3.625640 3.622888 4.092545 4.477445 19 C 3.142339 4.573775 4.803062 5.071672 5.242806 20 H 4.089440 5.465900 5.559565 6.036570 6.113950 21 H 2.849593 4.341175 4.710920 4.948078 4.808790 22 H 3.590875 5.025676 5.383041 5.324248 5.739539 23 H 3.390555 4.338971 4.205714 4.643112 5.293759 24 H 2.644232 3.560944 3.316868 4.243858 4.311135 25 O 2.665623 3.084776 3.772900 2.533154 3.868357 26 H 4.148873 4.380804 4.051546 4.256085 5.465273 27 H 6.506917 6.817693 6.506117 6.562601 7.906552 28 H 7.592940 8.144052 8.121142 7.750549 9.207502 29 H 8.167182 8.828385 9.099969 8.297691 9.790524 30 H 7.618987 8.547382 8.878631 8.192201 9.472101 31 H 7.229364 7.982512 8.442978 7.447349 8.845200 16 17 18 19 20 16 H 0.000000 17 H 1.766021 0.000000 18 C 3.141332 2.462151 0.000000 19 C 3.372989 2.919751 1.523414 0.000000 20 H 4.399628 3.687987 2.163775 1.089795 0.000000 21 H 2.893172 2.437613 2.169118 1.090048 1.766638 22 H 3.587906 3.640271 2.156488 1.090759 1.768604 23 H 4.042287 3.496363 1.084990 2.147862 2.500868 24 H 3.503834 2.265875 1.091011 2.163684 2.489270 25 O 2.458963 3.700965 3.567687 4.143074 5.190726 26 H 4.871633 4.665671 2.996737 4.317923 4.816384 27 H 7.097578 7.015134 4.963206 5.945633 6.197605 28 H 7.874586 8.206547 6.095339 6.612157 6.891388 29 H 8.114631 8.900972 7.090554 7.254393 7.691879 30 H 7.500331 8.210844 6.330452 6.165012 6.496777 31 H 6.974158 7.997778 6.506836 6.480287 7.068530 21 22 23 24 25 21 H 0.000000 22 H 1.766637 0.000000 23 H 3.059655 2.475024 0.000000 24 H 2.538590 3.063875 1.750598 0.000000 25 O 4.271538 3.864458 3.881025 4.329294 0.000000 26 H 5.085704 4.411010 2.319344 3.395806 3.738610 27 H 6.910622 5.763739 3.977602 5.465444 5.544349 28 H 7.578968 6.031545 5.181710 6.898250 5.990365 29 H 8.051863 6.388160 6.426431 8.083520 6.053983 30 H 6.949266 5.208817 5.744323 7.363716 5.829021 31 H 7.103950 5.519037 6.086313 7.571322 5.002472 26 27 28 29 30 26 H 0.000000 27 H 2.476144 0.000000 28 H 4.280632 2.464065 0.000000 29 H 5.870094 4.740471 2.487540 0.000000 30 H 5.853923 5.090011 3.110919 1.759469 0.000000 31 H 5.868136 5.478531 3.704808 1.767027 1.760960 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 -4.030908 -0.375033 -1.370204 2 6 0 -2.927901 -0.200863 -0.363547 3 6 0 -3.202997 0.242711 0.926645 4 6 0 -2.185454 0.414366 1.854025 5 6 0 -0.869439 0.163941 1.498130 6 6 0 -0.577771 -0.275180 0.211696 7 6 0 -1.606546 -0.472277 -0.700281 8 1 0 -1.363043 -0.864205 -1.680222 9 6 0 0.810946 -0.672547 -0.198654 10 7 0 1.840016 0.184841 0.075800 11 6 0 3.177326 -0.285331 -0.295520 12 6 0 3.704411 -1.321377 0.684886 13 1 0 3.765749 -0.902837 1.689399 14 1 0 3.044496 -2.185865 0.700244 15 1 0 4.699379 -1.651204 0.386291 16 1 0 3.145000 -0.707731 -1.300992 17 1 0 3.833471 0.584339 -0.313371 18 6 0 1.660067 1.630262 0.181145 19 6 0 1.644911 2.310969 -1.181646 20 1 0 1.565762 3.392261 -1.071207 21 1 0 2.554098 2.090078 -1.740925 22 1 0 0.792342 1.961095 -1.765144 23 1 0 0.734533 1.841855 0.706331 24 1 0 2.473930 2.018388 0.795386 25 8 0 0.995962 -1.755559 -0.726366 26 1 0 -0.072188 0.281541 2.220919 27 1 0 -2.421130 0.734875 2.859862 28 1 0 -4.228949 0.442222 1.211298 29 1 0 -4.958999 -0.676955 -0.886873 30 1 0 -4.223109 0.561253 -1.897337 31 1 0 -3.769017 -1.126379 -2.113391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2508785 0.3898577 0.3779327 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 893.9179273180 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= 2.63D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 0.022995 0.001663 0.002853 Ang= 2.66 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) = -597.458962314 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 0.000009169 0.000003245 -0.000031546 2 6 -0.000305133 -0.000009371 -0.000079774 3 6 0.000236841 -0.000003802 0.000257569 4 6 0.000108570 0.000110116 -0.000182011 5 6 -0.000085949 0.000056904 -0.000044884 6 6 0.000165298 0.000037830 0.000045405 7 6 0.000095933 -0.000030405 -0.000123712 8 1 -0.000071609 -0.000056694 -0.000001113 9 6 0.000119655 0.000342963 0.000280131 10 7 -0.000460031 0.000278704 -0.000305132 11 6 0.000257116 0.000135342 0.000129158 12 6 -0.000106353 -0.000016081 -0.000094884 13 1 0.000020117 -0.000014519 -0.000014362 14 1 -0.000013329 0.000063944 0.000217993 15 1 0.000049926 0.000001022 0.000025621 16 1 -0.000039450 -0.000001509 -0.000041139 17 1 0.000009655 -0.000130077 -0.000204098 18 6 0.000027484 0.000009680 0.000069724 19 6 -0.000016884 0.000037089 0.000032773 20 1 0.000021424 -0.000049827 0.000027830 21 1 -0.000066575 -0.000101465 -0.000010283 22 1 -0.000007191 0.000055783 0.000060458 23 1 0.000053630 -0.000016951 -0.000040675 24 1 0.000016842 0.000013641 -0.000030064 25 8 -0.000024277 -0.000534038 0.000075463 26 1 0.000021757 -0.000055440 0.000014965 27 1 0.000006006 -0.000073693 0.000016474 28 1 0.000006628 -0.000013129 -0.000005210 29 1 0.000006202 0.000014254 -0.000028959 30 1 -0.000044555 -0.000005645 -0.000034636 31 1 0.000009084 -0.000047871 0.000018916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534038 RMS 0.000128591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374130 RMS 0.000107513 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 9 10 11 12 13 14 15 16 19 20 21 DE= 2.06D-05 DEPred=-1.93D-05 R=-1.07D+00 Trust test=-1.07D+00 RLast= 2.78D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 1 -1 -1 -1 -1 1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00127 0.00315 0.00359 0.00524 0.00623 Eigenvalues --- 0.00707 0.00888 0.01511 0.01807 0.02059 Eigenvalues --- 0.02080 0.02107 0.02124 0.02141 0.02158 Eigenvalues --- 0.02413 0.03149 0.04407 0.04839 0.05110 Eigenvalues --- 0.05353 0.05463 0.05505 0.05641 0.05662 Eigenvalues --- 0.05903 0.07086 0.07253 0.09366 0.09709 Eigenvalues --- 0.11589 0.13030 0.14201 0.15713 0.15939 Eigenvalues --- 0.15992 0.15995 0.16000 0.16004 0.16024 Eigenvalues --- 0.16038 0.16092 0.16137 0.16456 0.16726 Eigenvalues --- 0.21464 0.22029 0.22485 0.23254 0.23431 Eigenvalues --- 0.23942 0.24532 0.24835 0.26084 0.27575 Eigenvalues --- 0.29040 0.29773 0.30756 0.31514 0.33717 Eigenvalues --- 0.33886 0.34075 0.34084 0.34106 0.34184 Eigenvalues --- 0.34197 0.34237 0.34258 0.34343 0.34447 Eigenvalues --- 0.34477 0.34934 0.35069 0.35185 0.35246 Eigenvalues --- 0.35377 0.36087 0.37533 0.41675 0.42078 Eigenvalues --- 0.44313 0.45925 0.46511 0.49216 0.53741 Eigenvalues --- 0.54841 0.87755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-6.10665580D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.26095 0.39384 0.34521 Iteration 1 RMS(Cart)= 0.03363199 RMS(Int)= 0.00054837 Iteration 2 RMS(Cart)= 0.00083791 RMS(Int)= 0.00001770 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84108 0.00006 0.00004 -0.00001 0.00003 2.84111 R2 2.05808 0.00003 -0.00001 0.00002 0.00001 2.05809 R3 2.06270 0.00001 0.00004 0.00002 0.00006 2.06276 R4 2.05749 -0.00004 0.00000 -0.00007 -0.00007 2.05742 R5 2.63007 0.00029 0.00013 0.00029 0.00042 2.63048 R6 2.62735 -0.00005 0.00000 -0.00010 -0.00010 2.62726 R7 2.62182 -0.00011 -0.00016 -0.00015 -0.00032 2.62150 R8 2.04703 0.00001 -0.00002 -0.00001 -0.00003 2.04700 R9 2.61935 0.00013 0.00022 0.00002 0.00024 2.61958 R10 2.04403 0.00002 0.00004 0.00003 0.00007 2.04410 R11 2.62720 0.00001 -0.00040 0.00012 -0.00028 2.62692 R12 2.04568 0.00002 0.00017 -0.00004 0.00013 2.04580 R13 2.62456 0.00010 0.00004 0.00010 0.00014 2.62471 R14 2.83763 0.00025 0.00085 -0.00008 0.00077 2.83840 R15 2.04683 0.00006 0.00006 0.00005 0.00011 2.04694 R16 2.58376 -0.00029 -0.00203 -0.00045 -0.00248 2.58128 R17 2.30332 -0.00037 -0.00015 0.00006 -0.00009 2.30323 R18 2.76917 -0.00013 -0.00129 -0.00021 -0.00150 2.76767 R19 2.75972 0.00005 -0.00100 0.00003 -0.00097 2.75875 R20 2.87363 0.00010 0.00020 -0.00021 -0.00001 2.87362 R21 2.06183 0.00006 -0.00089 -0.00005 -0.00094 2.06089 R22 2.05900 0.00000 0.00004 0.00010 0.00014 2.05914 R23 2.05970 0.00000 0.00032 -0.00005 0.00027 2.05997 R24 2.05543 -0.00006 0.00047 0.00008 0.00055 2.05598 R25 2.05963 -0.00003 -0.00005 0.00000 -0.00005 2.05958 R26 2.87884 0.00002 0.00035 -0.00015 0.00021 2.87904 R27 2.05033 0.00006 -0.00005 0.00010 0.00006 2.05039 R28 2.06171 -0.00003 0.00013 0.00003 0.00015 2.06187 R29 2.05941 0.00005 -0.00008 0.00013 0.00005 2.05946 R30 2.05989 0.00007 -0.00003 0.00008 0.00005 2.05994 R31 2.06124 -0.00004 -0.00011 -0.00007 -0.00018 2.06105 A1 1.93924 0.00003 0.00024 0.00003 0.00027 1.93951 A2 1.93175 0.00004 -0.00038 0.00028 -0.00010 1.93165 A3 1.93962 -0.00003 -0.00016 0.00003 -0.00013 1.93949 A4 1.87765 -0.00001 0.00031 -0.00011 0.00020 1.87786 A5 1.89294 0.00001 0.00021 -0.00015 0.00006 1.89300 A6 1.88036 -0.00004 -0.00022 -0.00009 -0.00031 1.88005 A7 2.10902 0.00004 0.00010 0.00001 0.00011 2.10913 A8 2.10886 -0.00002 -0.00021 0.00002 -0.00019 2.10867 A9 2.06529 -0.00002 0.00010 -0.00003 0.00007 2.06537 A10 2.11076 -0.00002 -0.00006 -0.00003 -0.00009 2.11067 A11 2.08232 0.00002 -0.00002 0.00005 0.00003 2.08234 A12 2.09000 0.00000 0.00008 0.00000 0.00008 2.09008 A13 2.09711 0.00000 -0.00009 0.00006 -0.00002 2.09709 A14 2.09259 0.00002 0.00018 0.00005 0.00023 2.09282 A15 2.09343 -0.00002 -0.00009 -0.00011 -0.00020 2.09324 A16 2.08730 0.00004 0.00011 0.00002 0.00013 2.08742 A17 2.10386 -0.00004 -0.00003 -0.00022 -0.00025 2.10361 A18 2.09166 0.00000 -0.00005 0.00022 0.00017 2.09184 A19 2.09096 -0.00003 0.00007 -0.00008 -0.00001 2.09095 A20 2.12995 0.00016 -0.00027 0.00054 0.00027 2.13023 A21 2.05788 -0.00012 0.00025 -0.00025 0.00000 2.05788 A22 2.11442 0.00003 -0.00015 0.00008 -0.00007 2.11435 A23 2.09835 0.00002 -0.00015 0.00000 -0.00015 2.09820 A24 2.07020 -0.00005 0.00030 -0.00006 0.00024 2.07044 A25 2.06606 0.00010 -0.00002 0.00039 0.00036 2.06642 A26 2.08729 0.00024 0.00025 0.00050 0.00074 2.08802 A27 2.12922 -0.00032 -0.00010 -0.00078 -0.00089 2.12833 A28 2.02061 0.00034 0.00390 -0.00048 0.00355 2.02417 A29 2.14408 -0.00015 0.00764 -0.00014 0.00761 2.15169 A30 2.03566 -0.00021 0.00152 -0.00007 0.00158 2.03724 A31 1.95148 0.00034 -0.00063 -0.00013 -0.00076 1.95072 A32 1.90783 -0.00010 -0.00275 -0.00021 -0.00296 1.90488 A33 1.87300 -0.00023 0.00107 0.00001 0.00108 1.87408 A34 1.91840 0.00001 0.00081 -0.00041 0.00040 1.91880 A35 1.92371 -0.00003 0.00142 0.00096 0.00238 1.92610 A36 1.88783 -0.00001 0.00006 -0.00022 -0.00016 1.88767 A37 1.93058 -0.00011 0.00022 0.00018 0.00041 1.93099 A38 1.91804 0.00033 0.00020 -0.00053 -0.00033 1.91771 A39 1.92407 0.00000 0.00183 0.00004 0.00187 1.92594 A40 1.90322 -0.00011 -0.00145 0.00001 -0.00144 1.90177 A41 1.89370 0.00000 -0.00042 0.00009 -0.00033 1.89336 A42 1.89358 -0.00012 -0.00043 0.00021 -0.00022 1.89336 A43 1.95946 0.00005 -0.00017 -0.00001 -0.00018 1.95927 A44 1.91033 -0.00002 0.00168 -0.00036 0.00132 1.91165 A45 1.87632 0.00000 -0.00086 0.00032 -0.00054 1.87579 A46 1.91493 0.00000 -0.00054 0.00000 -0.00054 1.91439 A47 1.93061 -0.00005 -0.00002 0.00009 0.00007 1.93069 A48 1.86967 0.00001 -0.00006 -0.00004 -0.00011 1.86956 A49 1.93201 -0.00002 0.00017 -0.00010 0.00007 1.93209 A50 1.93921 0.00014 0.00000 0.00042 0.00042 1.93963 A51 1.92090 -0.00010 -0.00096 0.00010 -0.00085 1.92004 A52 1.88981 -0.00006 0.00022 -0.00026 -0.00004 1.88978 A53 1.89199 0.00005 0.00047 -0.00007 0.00040 1.89239 A54 1.88859 -0.00002 0.00012 -0.00010 0.00002 1.88861 D1 -0.56594 -0.00002 0.00155 0.00020 0.00174 -0.56419 D2 2.58152 0.00000 0.00264 0.00025 0.00289 2.58441 D3 1.51906 0.00002 0.00185 0.00026 0.00211 1.52117 D4 -1.61667 0.00003 0.00294 0.00031 0.00325 -1.61342 D5 -2.67548 -0.00002 0.00122 0.00035 0.00157 -2.67392 D6 0.47197 -0.00001 0.00231 0.00040 0.00271 0.47468 D7 -3.13254 0.00003 0.00079 0.00047 0.00126 -3.13128 D8 0.02434 0.00000 0.00102 -0.00054 0.00048 0.02482 D9 0.00333 0.00001 -0.00028 0.00041 0.00014 0.00347 D10 -3.12297 -0.00002 -0.00005 -0.00059 -0.00064 -3.12361 D11 3.10727 -0.00002 -0.00134 0.00021 -0.00113 3.10614 D12 -0.05703 0.00003 -0.00102 0.00103 0.00001 -0.05702 D13 -0.02861 -0.00001 -0.00028 0.00026 -0.00001 -0.02862 D14 3.09028 0.00004 0.00004 0.00109 0.00113 3.09141 D15 0.01748 0.00000 0.00055 -0.00037 0.00017 0.01765 D16 -3.11345 -0.00006 -0.00008 -0.00158 -0.00166 -3.11511 D17 -3.13947 0.00003 0.00032 0.00063 0.00095 -3.13852 D18 0.01279 -0.00003 -0.00031 -0.00058 -0.00089 0.01190 D19 -0.01324 -0.00001 -0.00026 -0.00035 -0.00061 -0.01385 D20 -3.12553 -0.00006 -0.00139 -0.00111 -0.00250 -3.12803 D21 3.11768 0.00005 0.00037 0.00086 0.00123 3.11892 D22 0.00539 0.00000 -0.00076 0.00010 -0.00066 0.00473 D23 -0.01161 0.00002 -0.00029 0.00101 0.00072 -0.01089 D24 -3.05053 -0.00006 -0.00094 -0.00143 -0.00237 -3.05290 D25 3.10088 0.00006 0.00083 0.00176 0.00259 3.10348 D26 0.06197 -0.00001 0.00018 -0.00068 -0.00050 0.06147 D27 0.03300 -0.00001 0.00056 -0.00098 -0.00042 0.03259 D28 -3.08624 -0.00006 0.00025 -0.00179 -0.00154 -3.08778 D29 3.07612 0.00008 0.00115 0.00141 0.00256 3.07868 D30 -0.04312 0.00003 0.00084 0.00060 0.00144 -0.04168 D31 -0.87511 -0.00017 -0.02562 -0.00378 -0.02940 -0.90451 D32 2.22944 0.00012 -0.02172 -0.00058 -0.02230 2.20715 D33 2.36730 -0.00025 -0.02625 -0.00619 -0.03244 2.33486 D34 -0.81133 0.00004 -0.02234 -0.00299 -0.02533 -0.83667 D35 3.09608 0.00015 0.00407 0.00327 0.00736 3.10344 D36 -0.48663 0.00006 0.03979 0.00152 0.04129 -0.44534 D37 -0.00753 -0.00017 0.00006 -0.00004 0.00004 -0.00749 D38 2.69294 -0.00026 0.03578 -0.00179 0.03397 2.72691 D39 -1.33109 -0.00025 -0.03423 0.00027 -0.03395 -1.36504 D40 0.79716 -0.00007 -0.03551 -0.00048 -0.03598 0.76117 D41 2.84061 -0.00027 -0.03630 -0.00084 -0.03714 2.80347 D42 2.22342 -0.00017 -0.06905 0.00192 -0.06713 2.15628 D43 -1.93153 0.00000 -0.07033 0.00117 -0.06917 -2.00069 D44 0.11193 -0.00019 -0.07112 0.00080 -0.07032 0.04161 D45 -1.42572 -0.00008 -0.01707 -0.00140 -0.01846 -1.44418 D46 0.70519 -0.00006 -0.01668 -0.00167 -0.01834 0.68685 D47 2.73029 -0.00006 -0.01635 -0.00173 -0.01807 2.71222 D48 1.27124 -0.00004 0.01945 -0.00326 0.01618 1.28741 D49 -2.88104 -0.00002 0.01983 -0.00353 0.01630 -2.86474 D50 -0.85593 -0.00002 0.02016 -0.00359 0.01657 -0.83937 D51 -1.04492 0.00004 0.00457 -0.00079 0.00378 -1.04114 D52 1.05748 0.00006 0.00303 -0.00101 0.00202 1.05951 D53 -3.13937 0.00012 0.00376 -0.00105 0.00272 -3.13665 D54 3.11610 -0.00006 0.00792 -0.00015 0.00776 3.12387 D55 -1.06468 -0.00005 0.00638 -0.00037 0.00601 -1.05867 D56 1.02166 0.00001 0.00711 -0.00041 0.00670 1.02836 D57 1.03687 -0.00004 0.00645 -0.00022 0.00623 1.04309 D58 3.13927 -0.00003 0.00491 -0.00044 0.00447 -3.13944 D59 -1.05758 0.00003 0.00565 -0.00048 0.00517 -1.05241 D60 -3.08610 -0.00002 0.00245 -0.00169 0.00076 -3.08534 D61 -0.98566 -0.00002 0.00284 -0.00181 0.00104 -0.98462 D62 1.10590 -0.00001 0.00237 -0.00160 0.00077 1.10666 D63 1.06879 -0.00003 0.00081 -0.00122 -0.00042 1.06838 D64 -3.11395 -0.00002 0.00120 -0.00134 -0.00014 -3.11409 D65 -1.02240 -0.00002 0.00072 -0.00113 -0.00041 -1.02281 D66 -0.99017 -0.00001 0.00123 -0.00123 0.00000 -0.99017 D67 1.11027 -0.00001 0.00162 -0.00134 0.00028 1.11055 D68 -3.08136 0.00000 0.00114 -0.00113 0.00001 -3.08136 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.162093 0.001800 NO RMS Displacement 0.033669 0.001200 NO Predicted change in Energy=-3.059519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026969 0.013988 0.052286 2 6 0 -0.022229 0.000038 1.555663 3 6 0 1.175122 -0.002603 2.265583 4 6 0 1.181702 -0.027732 3.652577 5 6 0 -0.013202 -0.071858 4.353916 6 6 0 -1.217360 -0.074018 3.659370 7 6 0 -1.213893 -0.018916 2.271533 8 1 0 -2.162969 0.029488 1.751703 9 6 0 -2.543113 -0.007869 4.362257 10 7 0 -2.791641 -0.900690 5.365722 11 6 0 -4.079756 -0.757030 6.047730 12 6 0 -4.062112 0.385143 7.051481 13 1 0 -3.296970 0.218417 7.809809 14 1 0 -3.855234 1.323262 6.540764 15 1 0 -5.028638 0.468052 7.548273 16 1 0 -4.860518 -0.587721 5.305365 17 1 0 -4.288585 -1.700694 6.550940 18 6 0 -2.142770 -2.205297 5.456213 19 6 0 -2.826210 -3.251428 4.584635 20 1 0 -2.357617 -4.226759 4.714470 21 1 0 -3.882743 -3.343512 4.836669 22 1 0 -2.749817 -2.969402 3.533840 23 1 0 -1.100951 -2.113038 5.167470 24 1 0 -2.159948 -2.507766 6.504402 25 8 0 -3.349159 0.850997 4.048963 26 1 0 -0.015490 -0.079012 5.436482 27 1 0 2.121295 -0.004582 4.188004 28 1 0 2.112738 0.028971 1.724054 29 1 0 0.828447 0.563702 -0.337855 30 1 0 0.025848 -1.002222 -0.342735 31 1 0 -0.936232 0.472422 -0.332989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503449 0.000000 3 C 2.518726 1.391993 0.000000 4 C 3.797989 2.418113 1.387237 0.000000 5 C 4.302508 2.799191 2.403756 1.386225 0.000000 6 C 3.799452 2.420621 2.769786 2.399518 1.390106 7 C 2.516929 1.390285 2.389078 2.765182 2.404325 8 H 2.729607 2.149899 3.377566 3.847521 3.376875 9 C 4.990722 3.772517 4.268646 3.791871 2.530734 10 N 6.059097 4.795571 5.113964 4.414111 3.070902 11 C 7.277699 6.100438 6.518246 5.826798 4.458175 12 C 8.087575 6.831762 7.105194 6.262635 4.886653 13 H 8.421036 7.062999 7.126492 6.115690 4.776043 14 H 7.646578 6.426047 6.733466 5.961337 4.635717 15 H 9.022898 7.822694 8.161799 7.347828 5.970764 16 H 7.163804 6.149370 6.783184 6.289174 4.966673 17 H 7.958266 6.785799 7.148418 6.412749 5.075325 18 C 6.213233 4.957266 5.102978 4.364288 3.209623 19 C 6.248270 5.254427 5.651860 5.227265 4.251577 20 H 6.719510 5.770434 6.026673 5.593409 4.784295 21 H 7.002151 6.070246 6.584387 6.168069 5.090198 22 H 5.332517 4.491157 5.080897 4.911655 4.069072 23 H 5.642941 4.321328 4.249164 3.442950 2.451833 24 H 7.248354 5.945497 5.946942 5.044809 3.894452 25 O 5.264120 4.243717 4.937428 4.632277 3.474661 26 H 5.385011 3.881630 3.387919 2.149004 1.082592 27 H 4.660423 3.394693 2.142651 1.081690 2.141992 28 H 2.715396 2.141793 1.083224 2.142252 3.383188 29 H 1.089096 2.150995 2.686778 4.049461 4.808848 30 H 1.091566 2.147266 3.020495 4.271785 4.788072 31 H 1.088741 2.150710 3.381721 4.540984 4.807838 6 7 8 9 10 6 C 0.000000 7 C 1.388935 0.000000 8 H 2.131686 1.083195 0.000000 9 C 1.502014 2.477514 2.638352 0.000000 10 N 2.464424 3.583409 3.784389 1.365957 0.000000 11 C 3.789997 4.797671 4.769542 2.400694 1.464586 12 C 4.450827 5.578845 5.641001 3.113477 2.471689 13 H 4.651498 5.921826 6.166222 3.536257 2.735199 14 H 4.148879 5.196581 5.241443 2.870447 2.730919 15 H 5.472042 6.529426 6.481098 4.068788 3.411912 16 H 4.030606 4.777609 4.504024 2.568277 2.093285 17 H 4.521025 5.531313 5.526703 3.271492 2.070166 18 C 2.937240 3.973067 4.326438 2.487107 1.459870 19 C 3.679735 4.289422 4.385180 3.263475 2.477349 20 H 4.433811 4.998199 5.189558 4.237628 3.416904 21 H 4.379485 4.975502 4.883827 3.625767 2.727229 22 H 3.278327 3.557787 3.537477 3.082155 2.763532 23 H 2.538802 3.575549 4.169624 2.675805 2.089862 24 H 3.860804 5.000657 5.387561 3.314375 2.068410 25 O 2.356268 2.911248 2.712809 1.218817 2.261214 26 H 2.145377 3.384772 4.266267 2.747343 2.896062 27 H 3.380960 3.846628 4.928656 4.667663 5.130982 28 H 3.853000 3.371721 4.275796 5.351488 6.178912 29 H 4.535397 3.364447 3.687846 5.812501 6.912328 30 H 4.292316 3.055855 3.200315 5.452087 6.366713 31 H 4.039377 2.664966 2.459068 4.985789 6.148438 11 12 13 14 15 11 C 0.000000 12 C 1.520653 0.000000 13 H 2.160827 1.090092 0.000000 14 H 2.149676 1.087979 1.772799 0.000000 15 H 2.157043 1.089885 1.769009 1.767296 0.000000 16 H 1.090578 2.152403 3.060519 2.487702 2.484665 17 H 1.089647 2.156976 2.500208 3.054866 2.499163 18 C 2.489836 3.597100 3.570151 4.069338 4.455530 19 C 3.151832 4.564804 4.760587 5.080662 5.241028 20 H 4.096628 5.443947 5.497553 6.031661 6.099676 21 H 2.862756 4.340557 4.676540 4.968247 4.816004 22 H 3.603189 5.034768 5.361481 5.356352 5.755414 23 H 3.389232 4.308002 4.152124 4.613043 5.268489 24 H 2.638046 3.505202 3.229393 4.189522 4.263161 25 O 2.667319 3.120967 3.814032 2.586159 3.900316 26 H 4.165524 4.381644 4.060696 4.234317 5.467229 27 H 6.517499 6.825387 6.521103 6.558777 7.914312 28 H 7.593349 8.163156 8.144767 7.777697 9.225702 29 H 8.161525 8.862942 9.139076 8.356387 9.823727 30 H 7.599615 8.562163 8.887916 8.237307 9.485649 31 H 7.218509 8.019299 8.481908 7.516182 8.880434 16 17 18 19 20 16 H 0.000000 17 H 1.765580 0.000000 18 C 3.166300 2.461213 0.000000 19 C 3.428293 2.899943 1.523525 0.000000 20 H 4.456036 3.671820 2.163943 1.089819 0.000000 21 H 2.961436 2.408793 2.169533 1.090074 1.766653 22 H 3.642219 3.616672 2.155894 1.090663 1.768800 23 H 4.059550 3.499289 1.085021 2.147591 2.500447 24 H 3.523824 2.276977 1.091093 2.163895 2.489551 25 O 2.435705 3.695068 3.574444 4.170169 5.216287 26 H 4.873424 4.704381 3.007789 4.323194 4.817744 27 H 7.094664 7.038950 4.963240 5.931031 6.177750 28 H 7.863357 8.201677 6.085254 6.583096 6.858418 29 H 8.095432 8.875077 7.075783 7.220986 7.656730 30 H 7.479934 8.162410 6.306987 6.121449 6.453980 31 H 6.950896 7.959220 6.491592 6.451519 7.041270 21 22 23 24 25 21 H 0.000000 22 H 1.766591 0.000000 23 H 3.059716 2.474038 0.000000 24 H 2.539257 3.063542 1.750620 0.000000 25 O 4.301057 3.901283 3.884713 4.327203 0.000000 26 H 5.096310 4.410322 2.321175 3.411451 3.728736 27 H 6.900557 5.739845 3.973388 5.473634 5.538702 28 H 7.550351 5.992496 5.174274 6.895115 5.992766 29 H 8.014819 6.346402 6.418420 8.073469 6.064578 30 H 6.898184 5.157707 5.732883 7.343545 5.840557 31 H 7.068850 5.485217 6.080031 7.558367 5.016677 26 27 28 29 30 26 H 0.000000 27 H 2.475902 0.000000 28 H 4.280553 2.464194 0.000000 29 H 5.870969 4.741077 2.487330 0.000000 30 H 5.852638 5.090558 3.112890 1.759633 0.000000 31 H 5.868445 5.478630 3.704631 1.767045 1.760758 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 -4.027556 -0.322045 -1.382982 2 6 0 -2.926027 -0.187680 -0.368616 3 6 0 -3.201345 0.216661 0.934592 4 6 0 -2.184844 0.352958 1.868710 5 6 0 -0.869453 0.106300 1.507429 6 6 0 -0.577659 -0.294199 0.208641 7 6 0 -1.605652 -0.456266 -0.711199 8 1 0 -1.362442 -0.817540 -1.702986 9 6 0 0.810482 -0.683693 -0.212554 10 7 0 1.836678 0.176450 0.057472 11 6 0 3.173631 -0.277814 -0.331391 12 6 0 3.738439 -1.282674 0.660393 13 1 0 3.809055 -0.842554 1.655183 14 1 0 3.095044 -2.158823 0.706267 15 1 0 4.734126 -1.600971 0.351941 16 1 0 3.124751 -0.723632 -1.325482 17 1 0 3.813592 0.602466 -0.385144 18 6 0 1.653882 1.615634 0.220427 19 6 0 1.615447 2.347366 -1.115319 20 1 0 1.535379 3.423498 -0.962888 21 1 0 2.515941 2.150604 -1.697262 22 1 0 0.754437 2.016633 -1.697404 23 1 0 0.736225 1.805062 0.767503 24 1 0 2.476452 1.982743 0.836133 25 8 0 0.996724 -1.760618 -0.752055 26 1 0 -0.072865 0.198651 2.234702 27 1 0 -2.420312 0.644463 2.883418 28 1 0 -4.226626 0.413819 1.223213 29 1 0 -4.959570 -0.630947 -0.911750 30 1 0 -4.210339 0.631405 -1.882021 31 1 0 -3.769466 -1.052375 -2.148074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2524852 0.3894358 0.3780299 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 893.7454148181 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= 2.63D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.012505 -0.000817 -0.001550 Ang= -1.45 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) = -597.458992738 A.U. after 12 cycles NFock= 12 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 0.000017279 -0.000008714 -0.000005376 2 6 -0.000127218 0.000016015 -0.000047791 3 6 0.000120141 -0.000035741 0.000101492 4 6 0.000043718 0.000022383 -0.000075690 5 6 -0.000057897 0.000071040 -0.000021596 6 6 0.000061831 0.000073280 0.000070168 7 6 0.000010145 0.000010836 -0.000082054 8 1 -0.000028262 -0.000027844 0.000013348 9 6 0.000046953 -0.000068864 0.000081324 10 7 -0.000046443 0.000006245 -0.000152151 11 6 0.000020238 0.000053740 0.000016389 12 6 -0.000016045 0.000068704 0.000017260 13 1 -0.000009251 -0.000021161 -0.000006936 14 1 -0.000019583 0.000004486 0.000007131 15 1 0.000017804 0.000010364 -0.000001278 16 1 -0.000058860 -0.000010632 -0.000028586 17 1 0.000046127 0.000013988 -0.000005169 18 6 0.000026828 0.000013400 0.000063172 19 6 0.000006450 -0.000026533 -0.000000476 20 1 0.000000639 -0.000022454 0.000013152 21 1 -0.000011809 -0.000004538 0.000011940 22 1 -0.000000065 -0.000006805 0.000004513 23 1 -0.000000362 0.000014972 -0.000036756 24 1 0.000035477 0.000003293 0.000006378 25 8 -0.000048448 -0.000044255 0.000085894 26 1 -0.000012318 -0.000059961 0.000020028 27 1 0.000015489 -0.000021646 0.000011354 28 1 -0.000001974 -0.000002266 -0.000014608 29 1 0.000003370 0.000010131 -0.000025150 30 1 -0.000035961 -0.000008235 -0.000008350 31 1 0.000002008 -0.000023226 -0.000011579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152151 RMS 0.000042785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154033 RMS 0.000033794 Search for a local minimum. Step number 22 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 8 9 10 11 12 13 14 15 7 16 19 20 21 22 DE= -3.04D-05 DEPred=-3.06D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 8.4090D-02 4.8638D-01 Trust test= 9.94D-01 RLast= 1.62D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 -1 -1 0 0 -1 -1 1 -1 -1 -1 -1 1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00146 0.00316 0.00360 0.00524 0.00676 Eigenvalues --- 0.00746 0.00931 0.01514 0.01778 0.02065 Eigenvalues --- 0.02085 0.02106 0.02129 0.02146 0.02166 Eigenvalues --- 0.02363 0.02821 0.04474 0.04885 0.05265 Eigenvalues --- 0.05360 0.05467 0.05537 0.05641 0.05672 Eigenvalues --- 0.05848 0.07092 0.07259 0.09381 0.09657 Eigenvalues --- 0.11898 0.12955 0.14286 0.15772 0.15950 Eigenvalues --- 0.15981 0.15997 0.15999 0.16006 0.16023 Eigenvalues --- 0.16031 0.16109 0.16149 0.16466 0.16709 Eigenvalues --- 0.21548 0.22040 0.22590 0.23254 0.23453 Eigenvalues --- 0.23779 0.24241 0.24931 0.25798 0.26788 Eigenvalues --- 0.29156 0.29738 0.31353 0.31448 0.33360 Eigenvalues --- 0.33881 0.34053 0.34061 0.34101 0.34160 Eigenvalues --- 0.34192 0.34212 0.34259 0.34299 0.34339 Eigenvalues --- 0.34563 0.34833 0.35069 0.35187 0.35293 Eigenvalues --- 0.35312 0.36027 0.37570 0.41669 0.42073 Eigenvalues --- 0.43719 0.45874 0.46682 0.48295 0.50213 Eigenvalues --- 0.54985 0.88390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-4.32009856D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01753 0.02690 -0.09028 0.04585 Iteration 1 RMS(Cart)= 0.00468565 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84111 0.00004 0.00000 0.00014 0.00014 2.84125 R2 2.05809 0.00002 0.00000 0.00004 0.00004 2.05813 R3 2.06276 0.00000 -0.00001 0.00001 0.00000 2.06276 R4 2.05742 -0.00001 -0.00001 0.00001 -0.00001 2.05742 R5 2.63048 0.00015 -0.00001 0.00024 0.00024 2.63072 R6 2.62726 0.00002 -0.00003 0.00000 -0.00003 2.62723 R7 2.62150 -0.00002 0.00001 -0.00004 -0.00003 2.62147 R8 2.04700 0.00001 0.00000 0.00003 0.00002 2.04702 R9 2.61958 0.00007 -0.00001 0.00019 0.00017 2.61976 R10 2.04410 0.00002 0.00000 0.00002 0.00001 2.04411 R11 2.62692 -0.00002 0.00001 -0.00010 -0.00009 2.62683 R12 2.04580 0.00002 -0.00002 0.00006 0.00004 2.04584 R13 2.62471 0.00007 0.00003 0.00016 0.00020 2.62490 R14 2.83840 0.00006 -0.00006 0.00025 0.00020 2.83859 R15 2.04694 0.00001 -0.00002 0.00005 0.00004 2.04698 R16 2.58128 -0.00014 0.00018 -0.00023 -0.00006 2.58123 R17 2.30323 -0.00002 -0.00003 0.00002 -0.00001 2.30322 R18 2.76767 0.00004 0.00007 0.00007 0.00014 2.76781 R19 2.75875 0.00005 0.00008 0.00002 0.00010 2.75886 R20 2.87362 0.00004 -0.00003 0.00018 0.00015 2.87377 R21 2.06089 0.00006 0.00007 0.00016 0.00023 2.06112 R22 2.05914 -0.00002 -0.00003 -0.00007 -0.00010 2.05904 R23 2.05997 -0.00001 -0.00002 0.00002 -0.00001 2.05997 R24 2.05598 -0.00001 -0.00003 -0.00001 -0.00004 2.05594 R25 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R26 2.87904 0.00005 0.00004 0.00010 0.00014 2.87918 R27 2.05039 0.00001 -0.00001 0.00003 0.00002 2.05041 R28 2.06187 0.00000 -0.00002 0.00000 -0.00002 2.06184 R29 2.05946 0.00002 -0.00001 0.00006 0.00005 2.05951 R30 2.05994 0.00002 -0.00002 0.00007 0.00005 2.05999 R31 2.06105 0.00000 0.00001 0.00000 0.00000 2.06106 A1 1.93951 0.00002 -0.00004 0.00008 0.00005 1.93956 A2 1.93165 0.00000 -0.00004 0.00005 0.00001 1.93166 A3 1.93949 0.00001 0.00003 -0.00006 -0.00003 1.93946 A4 1.87786 0.00000 -0.00003 0.00007 0.00003 1.87789 A5 1.89300 -0.00001 0.00001 0.00002 0.00003 1.89303 A6 1.88005 -0.00002 0.00007 -0.00016 -0.00009 1.87996 A7 2.10913 0.00000 -0.00004 -0.00001 -0.00005 2.10908 A8 2.10867 0.00001 0.00005 0.00003 0.00008 2.10875 A9 2.06537 -0.00001 -0.00002 -0.00002 -0.00004 2.06533 A10 2.11067 -0.00001 0.00001 -0.00004 -0.00003 2.11064 A11 2.08234 0.00000 0.00000 -0.00002 -0.00001 2.08233 A12 2.09008 0.00001 -0.00001 0.00006 0.00004 2.09012 A13 2.09709 0.00000 0.00001 0.00002 0.00003 2.09712 A14 2.09282 0.00001 -0.00002 0.00006 0.00005 2.09287 A15 2.09324 -0.00001 0.00001 -0.00008 -0.00007 2.09317 A16 2.08742 0.00002 -0.00001 0.00004 0.00003 2.08745 A17 2.10361 0.00000 -0.00002 -0.00011 -0.00013 2.10347 A18 2.09184 -0.00003 0.00003 0.00009 0.00012 2.09196 A19 2.09095 0.00000 -0.00001 -0.00003 -0.00005 2.09091 A20 2.13023 0.00000 0.00012 0.00028 0.00040 2.13063 A21 2.05788 0.00000 -0.00012 -0.00019 -0.00031 2.05757 A22 2.11435 -0.00001 0.00002 0.00004 0.00006 2.11442 A23 2.09820 0.00003 0.00007 0.00005 0.00012 2.09832 A24 2.07044 -0.00002 -0.00009 -0.00009 -0.00018 2.07026 A25 2.06642 0.00007 0.00007 0.00034 0.00041 2.06683 A26 2.08802 0.00009 -0.00004 0.00009 0.00005 2.08807 A27 2.12833 -0.00015 -0.00004 -0.00041 -0.00044 2.12789 A28 2.02417 -0.00009 -0.00039 0.00025 -0.00015 2.02402 A29 2.15169 0.00006 -0.00062 0.00075 0.00012 2.15181 A30 2.03724 0.00004 -0.00030 0.00049 0.00018 2.03742 A31 1.95072 0.00007 0.00002 0.00029 0.00031 1.95103 A32 1.90488 0.00000 0.00023 0.00015 0.00039 1.90526 A33 1.87408 -0.00005 -0.00003 -0.00039 -0.00041 1.87367 A34 1.91880 -0.00003 -0.00006 0.00004 -0.00002 1.91878 A35 1.92610 0.00000 -0.00013 -0.00003 -0.00016 1.92593 A36 1.88767 0.00001 -0.00003 -0.00008 -0.00012 1.88756 A37 1.93099 -0.00004 -0.00005 -0.00028 -0.00033 1.93066 A38 1.91771 0.00002 0.00011 0.00027 0.00038 1.91810 A39 1.92594 0.00001 -0.00011 0.00012 0.00000 1.92594 A40 1.90177 0.00002 0.00001 0.00005 0.00006 1.90183 A41 1.89336 0.00000 0.00004 -0.00011 -0.00007 1.89329 A42 1.89336 -0.00002 0.00001 -0.00004 -0.00004 1.89333 A43 1.95927 0.00005 -0.00005 0.00035 0.00030 1.95958 A44 1.91165 -0.00003 -0.00002 -0.00017 -0.00019 1.91146 A45 1.87579 0.00000 0.00007 0.00007 0.00014 1.87593 A46 1.91439 0.00000 -0.00007 -0.00014 -0.00021 1.91418 A47 1.93069 -0.00003 0.00000 -0.00007 -0.00006 1.93062 A48 1.86956 0.00001 0.00008 -0.00007 0.00001 1.86957 A49 1.93209 0.00001 0.00000 -0.00013 -0.00013 1.93195 A50 1.93963 0.00000 -0.00001 0.00040 0.00039 1.94002 A51 1.92004 0.00001 0.00001 -0.00020 -0.00019 1.91986 A52 1.88978 -0.00001 0.00002 -0.00016 -0.00014 1.88963 A53 1.89239 0.00000 -0.00002 0.00008 0.00006 1.89245 A54 1.88861 0.00000 0.00000 0.00001 0.00001 1.88862 D1 -0.56419 -0.00001 -0.00026 -0.00020 -0.00046 -0.56465 D2 2.58441 0.00001 -0.00027 0.00017 -0.00010 2.58431 D3 1.52117 0.00001 -0.00035 -0.00003 -0.00038 1.52079 D4 -1.61342 0.00002 -0.00036 0.00034 -0.00002 -1.61344 D5 -2.67392 -0.00001 -0.00027 -0.00024 -0.00050 -2.67442 D6 0.47468 0.00000 -0.00028 0.00013 -0.00015 0.47453 D7 -3.13128 0.00001 0.00007 0.00003 0.00009 -3.13119 D8 0.02482 0.00000 0.00005 -0.00005 0.00000 0.02483 D9 0.00347 -0.00001 0.00008 -0.00033 -0.00025 0.00322 D10 -3.12361 -0.00001 0.00006 -0.00041 -0.00035 -3.12395 D11 3.10614 -0.00001 -0.00008 0.00006 -0.00002 3.10611 D12 -0.05702 0.00001 -0.00007 0.00029 0.00022 -0.05680 D13 -0.02862 0.00001 -0.00010 0.00042 0.00032 -0.02830 D14 3.09141 0.00003 -0.00008 0.00065 0.00057 3.09198 D15 0.01765 0.00000 0.00001 -0.00006 -0.00005 0.01760 D16 -3.11511 -0.00002 0.00008 -0.00054 -0.00046 -3.11557 D17 -3.13852 0.00001 0.00003 0.00002 0.00004 -3.13848 D18 0.01190 -0.00002 0.00010 -0.00047 -0.00037 0.01153 D19 -0.01385 0.00001 -0.00009 0.00038 0.00028 -0.01356 D20 -3.12803 -0.00004 0.00003 -0.00054 -0.00051 -3.12854 D21 3.11892 0.00003 -0.00016 0.00086 0.00070 3.11961 D22 0.00473 -0.00002 -0.00004 -0.00006 -0.00010 0.00463 D23 -0.01089 -0.00001 0.00008 -0.00029 -0.00021 -0.01111 D24 -3.05290 -0.00004 0.00026 -0.00097 -0.00071 -3.05361 D25 3.10348 0.00004 -0.00004 0.00062 0.00057 3.10405 D26 0.06147 0.00001 0.00014 -0.00006 0.00008 0.06155 D27 0.03259 0.00000 0.00002 -0.00011 -0.00009 0.03250 D28 -3.08778 -0.00002 0.00000 -0.00034 -0.00034 -3.08811 D29 3.07868 0.00003 -0.00014 0.00056 0.00042 3.07910 D30 -0.04168 0.00001 -0.00016 0.00033 0.00018 -0.04150 D31 -0.90451 0.00006 0.00351 -0.00020 0.00331 -0.90119 D32 2.20715 0.00003 0.00320 0.00054 0.00374 2.21089 D33 2.33486 0.00002 0.00368 -0.00087 0.00282 2.33768 D34 -0.83667 0.00000 0.00338 -0.00013 0.00324 -0.83342 D35 3.10344 -0.00001 -0.00060 -0.00099 -0.00159 3.10185 D36 -0.44534 0.00002 -0.00436 0.00324 -0.00112 -0.44647 D37 -0.00749 0.00001 -0.00028 -0.00176 -0.00204 -0.00953 D38 2.72691 0.00005 -0.00405 0.00247 -0.00157 2.72534 D39 -1.36504 0.00004 0.00240 0.00231 0.00471 -1.36033 D40 0.76117 0.00005 0.00250 0.00266 0.00516 0.76633 D41 2.80347 0.00003 0.00257 0.00243 0.00500 2.80847 D42 2.15628 0.00000 0.00598 -0.00170 0.00428 2.16056 D43 -2.00069 0.00001 0.00608 -0.00135 0.00473 -1.99596 D44 0.04161 -0.00001 0.00615 -0.00158 0.00457 0.04618 D45 -1.44418 -0.00004 0.00126 -0.00492 -0.00365 -1.44784 D46 0.68685 -0.00003 0.00113 -0.00498 -0.00385 0.68300 D47 2.71222 -0.00004 0.00125 -0.00511 -0.00386 2.70836 D48 1.28741 -0.00003 -0.00254 -0.00071 -0.00325 1.28416 D49 -2.86474 -0.00002 -0.00268 -0.00077 -0.00344 -2.86818 D50 -0.83937 -0.00003 -0.00256 -0.00090 -0.00346 -0.84282 D51 -1.04114 0.00001 -0.00025 -0.00010 -0.00036 -1.04150 D52 1.05951 0.00002 -0.00020 -0.00005 -0.00025 1.05926 D53 -3.13665 0.00002 -0.00020 0.00014 -0.00006 -3.13671 D54 3.12387 -0.00002 -0.00053 -0.00052 -0.00104 3.12282 D55 -1.05867 -0.00001 -0.00047 -0.00046 -0.00094 -1.05960 D56 1.02836 -0.00001 -0.00047 -0.00028 -0.00074 1.02762 D57 1.04309 -0.00001 -0.00037 -0.00042 -0.00079 1.04231 D58 -3.13944 0.00000 -0.00031 -0.00037 -0.00068 -3.14012 D59 -1.05241 0.00000 -0.00031 -0.00018 -0.00049 -1.05290 D60 -3.08534 0.00000 0.00013 -0.00118 -0.00104 -3.08638 D61 -0.98462 -0.00001 0.00014 -0.00120 -0.00105 -0.98567 D62 1.10666 -0.00001 0.00015 -0.00106 -0.00091 1.10575 D63 1.06838 0.00001 0.00024 -0.00110 -0.00086 1.06751 D64 -3.11409 0.00000 0.00025 -0.00112 -0.00087 -3.11497 D65 -1.02281 0.00000 0.00025 -0.00098 -0.00073 -1.02354 D66 -0.99017 0.00001 0.00019 -0.00089 -0.00071 -0.99088 D67 1.11055 0.00001 0.00020 -0.00091 -0.00072 1.10983 D68 -3.08136 0.00001 0.00020 -0.00078 -0.00057 -3.08193 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.017465 0.001800 NO RMS Displacement 0.004686 0.001200 NO Predicted change in Energy=-9.152938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026359 0.019848 0.051992 2 6 0 -0.021685 0.002804 1.555413 3 6 0 1.175781 -0.002406 2.265369 4 6 0 1.182319 -0.030500 3.652290 5 6 0 -0.012694 -0.075017 4.353597 6 6 0 -1.216834 -0.074923 3.659115 7 6 0 -1.213312 -0.016940 2.271291 8 1 0 -2.162470 0.032861 1.751703 9 6 0 -2.542909 -0.009978 4.361729 10 7 0 -2.791139 -0.902403 5.365579 11 6 0 -4.078945 -0.757979 6.048170 12 6 0 -4.062877 0.388705 7.046916 13 1 0 -3.297000 0.226383 7.805452 14 1 0 -3.858045 1.325129 6.532322 15 1 0 -5.029214 0.471888 7.544006 16 1 0 -4.861136 -0.593836 5.305975 17 1 0 -4.285069 -1.699764 6.555884 18 6 0 -2.142250 -2.207028 5.456560 19 6 0 -2.828687 -3.255182 4.589654 20 1 0 -2.358889 -4.229972 4.719425 21 1 0 -3.884190 -3.347728 4.845911 22 1 0 -2.756558 -2.974914 3.538085 23 1 0 -1.101482 -2.115475 5.163790 24 1 0 -2.155606 -2.507324 6.505417 25 8 0 -3.350077 0.847528 4.047613 26 1 0 -0.014816 -0.084953 5.436164 27 1 0 2.121922 -0.009752 4.187815 28 1 0 2.113421 0.029413 1.723872 29 1 0 0.829332 0.569961 -0.337041 30 1 0 0.025914 -0.995575 -0.345126 31 1 0 -0.935419 0.479460 -0.332346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503525 0.000000 3 C 2.518864 1.392117 0.000000 4 C 3.798102 2.418187 1.387220 0.000000 5 C 4.302673 2.799281 2.403838 1.386316 0.000000 6 C 3.799678 2.420741 2.769908 2.399575 1.390057 7 C 2.517042 1.390269 2.389144 2.765211 2.404341 8 H 2.729864 2.149975 3.377723 3.847579 3.376837 9 C 4.990766 3.772551 4.268891 3.792236 2.531064 10 N 6.060426 4.796524 5.114465 4.414063 3.070575 11 C 7.278916 6.101230 6.518635 5.826694 4.457848 12 C 8.084461 6.829111 7.103499 6.261894 4.886000 13 H 8.417594 7.059792 7.123947 6.113841 4.774182 14 H 7.640697 6.421513 6.731169 5.961342 4.636160 15 H 9.020154 7.820398 8.160326 7.347176 5.970200 16 H 7.166311 6.151664 6.785236 6.290896 4.968258 17 H 7.962053 6.788217 7.149155 6.411680 5.073762 18 C 6.216536 4.959748 5.104251 4.364107 3.208895 19 C 6.258533 5.263112 5.658499 5.231194 4.254290 20 H 6.729532 5.778398 6.032296 5.595936 4.785615 21 H 7.014634 6.080492 6.591941 6.172378 5.093279 22 H 5.345599 4.503035 5.091060 4.919082 4.074709 23 H 5.643224 4.321279 4.248744 3.442020 2.450579 24 H 7.250309 5.946167 5.945650 5.041501 3.890825 25 O 5.262807 4.242972 4.937830 4.633555 3.476038 26 H 5.385204 3.881749 3.387960 2.149024 1.082614 27 H 4.660581 3.394812 2.142670 1.081698 2.142038 28 H 2.715499 2.141907 1.083237 2.142273 3.383301 29 H 1.089118 2.151111 2.687037 4.049680 4.809063 30 H 1.091568 2.147342 3.020475 4.271765 4.788206 31 H 1.088738 2.150755 3.381935 4.541167 4.808007 6 7 8 9 10 6 C 0.000000 7 C 1.389039 0.000000 8 H 2.131682 1.083214 0.000000 9 C 1.502118 2.477459 2.637954 0.000000 10 N 2.464787 3.584439 3.785505 1.365927 0.000000 11 C 3.790227 4.798521 4.770527 2.400624 1.464661 12 C 4.448832 5.575945 5.637150 3.111187 2.472079 13 H 4.648654 5.918437 6.162182 3.533235 2.735514 14 H 4.146258 5.191545 5.234429 2.867676 2.731571 15 H 5.470431 6.526988 6.477788 4.067038 3.412214 16 H 4.032660 4.780034 4.506483 2.570343 2.093718 17 H 4.521663 5.534015 5.530603 3.271821 2.069888 18 C 2.938209 3.975594 4.329374 2.487210 1.459925 19 C 3.684835 4.297726 4.394205 3.265726 2.477708 20 H 4.437677 5.005532 5.197855 4.239123 3.417172 21 H 4.385718 4.985620 4.895592 3.629606 2.728448 22 H 3.285627 3.568751 3.548354 3.084620 2.763373 23 H 2.537952 3.575319 4.169338 2.674721 2.089785 24 H 3.859961 5.001775 5.389841 3.313931 2.068550 25 O 2.356389 2.910049 2.710220 1.218813 2.260908 26 H 2.145425 3.384884 4.266328 2.747961 2.895027 27 H 3.380985 3.846674 4.928739 4.668072 5.130509 28 H 3.853136 3.371791 4.275984 5.351753 6.179404 29 H 4.535630 3.364557 3.688117 5.812639 6.913432 30 H 4.292549 3.055986 3.200531 5.452040 6.368408 31 H 4.039592 2.665064 2.459343 4.985771 6.149764 11 12 13 14 15 11 C 0.000000 12 C 1.520735 0.000000 13 H 2.160659 1.090088 0.000000 14 H 2.150009 1.087958 1.772815 0.000000 15 H 2.157107 1.089874 1.768953 1.767246 0.000000 16 H 1.090697 2.152552 3.060501 2.488482 2.484512 17 H 1.089596 2.156892 2.499549 3.054976 2.499242 18 C 2.490087 3.599427 3.573826 4.071529 4.457420 19 C 3.150625 4.565005 4.762559 5.080628 5.240379 20 H 4.096204 5.445454 5.501156 6.032678 6.100523 21 H 2.861844 4.340193 4.677386 4.967922 4.814588 22 H 3.600560 5.033120 5.361978 5.354353 5.752636 23 H 3.389721 4.311257 4.157280 4.616197 5.271334 24 H 2.639794 3.509684 3.235123 4.193651 4.267551 25 O 2.666670 3.116797 3.809198 2.580681 3.896841 26 H 4.164692 4.382429 4.059950 4.237961 5.467839 27 H 6.517017 6.825318 6.519798 6.560383 7.914211 28 H 7.593743 8.161529 8.142302 7.775506 9.224261 29 H 8.162446 8.859424 9.134816 8.350445 9.820544 30 H 7.601352 8.560183 8.886330 8.232260 9.483996 31 H 7.219695 8.015157 8.477315 7.508700 8.876719 16 17 18 19 20 16 H 0.000000 17 H 1.765561 0.000000 18 C 3.165029 2.461200 0.000000 19 C 3.424431 2.899385 1.523597 0.000000 20 H 4.452726 3.672152 2.163932 1.089847 0.000000 21 H 2.958040 2.408421 2.169895 1.090101 1.766606 22 H 3.636512 3.615171 2.155822 1.090664 1.768862 23 H 4.058399 3.499424 1.085032 2.147511 2.499927 24 H 3.524200 2.278006 1.091081 2.163903 2.489701 25 O 2.438094 3.695177 3.574114 4.171077 5.216780 26 H 4.874703 4.700686 3.004928 4.322591 4.815555 27 H 7.096092 7.036577 4.961945 5.933196 6.178231 28 H 7.865389 8.202382 6.086491 6.589818 6.864202 29 H 8.098115 8.878128 7.078685 7.230846 7.666287 30 H 7.481951 8.167276 6.310952 6.132423 6.465159 31 H 6.953695 7.963472 6.495005 6.462050 7.051625 21 22 23 24 25 21 H 0.000000 22 H 1.766622 0.000000 23 H 3.059896 2.474031 0.000000 24 H 2.539339 3.063469 1.750625 0.000000 25 O 4.303804 3.901660 3.883480 4.326961 0.000000 26 H 5.095700 4.412678 2.319062 3.405020 3.731161 27 H 6.902793 5.745772 3.972018 5.468673 5.540519 28 H 7.558013 6.002837 5.173895 6.893679 5.993238 29 H 8.026741 6.359351 6.418625 8.074575 6.063802 30 H 6.911469 5.171002 5.733529 7.346724 5.838707 31 H 7.082158 5.498135 6.080196 7.560737 5.014986 26 27 28 29 30 26 H 0.000000 27 H 2.475818 0.000000 28 H 4.280606 2.464269 0.000000 29 H 5.871234 4.741432 2.487657 0.000000 30 H 5.852709 5.090447 3.112723 1.759673 0.000000 31 H 5.868712 5.478916 3.704862 1.767077 1.760697 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 -4.028517 -0.337112 -1.379904 2 6 0 -2.926830 -0.191550 -0.367143 3 6 0 -3.202105 0.227220 0.931643 4 6 0 -2.185529 0.373932 1.864074 5 6 0 -0.870066 0.123326 1.505434 6 6 0 -0.578283 -0.291228 0.211113 7 6 0 -1.606420 -0.463493 -0.706868 8 1 0 -1.363012 -0.835218 -1.694757 9 6 0 0.809922 -0.684572 -0.206649 10 7 0 1.836706 0.176903 0.056659 11 6 0 3.173588 -0.282488 -0.326665 12 6 0 3.733893 -1.283997 0.671170 13 1 0 3.803452 -0.838941 1.663832 14 1 0 3.088539 -2.158510 0.720163 15 1 0 4.729521 -1.606028 0.366463 16 1 0 3.126608 -0.732702 -1.318996 17 1 0 3.815511 0.596159 -0.382649 18 6 0 1.655329 1.617707 0.206889 19 6 0 1.623783 2.338836 -1.134873 20 1 0 1.543576 3.416197 -0.991254 21 1 0 2.526862 2.137228 -1.711175 22 1 0 0.765292 2.003899 -1.718276 23 1 0 0.735419 1.812802 0.748183 24 1 0 2.475552 1.988817 0.823304 25 8 0 0.995888 -1.765570 -0.738029 26 1 0 -0.073454 0.224298 2.231566 27 1 0 -2.420822 0.677055 2.875422 28 1 0 -4.227388 0.427559 1.218108 29 1 0 -4.960416 -0.641222 -0.905290 30 1 0 -4.211603 0.610857 -1.889174 31 1 0 -3.770273 -1.075495 -2.137169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2517725 0.3894323 0.3778241 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 893.6780234068 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= 2.63D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004505 0.000180 0.000362 Ang= 0.52 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) = -597.458991155 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 0.000004244 -0.000007323 0.000018958 2 6 -0.000059552 -0.000022553 -0.000023787 3 6 0.000041760 -0.000000895 0.000057193 4 6 0.000010209 0.000011056 -0.000043021 5 6 0.000002803 0.000033693 -0.000015567 6 6 0.000001599 0.000046375 0.000031732 7 6 0.000005789 0.000009276 -0.000026750 8 1 -0.000012640 -0.000014737 0.000006125 9 6 0.000020287 -0.000116490 0.000010260 10 7 0.000010764 -0.000005079 -0.000090167 11 6 0.000000294 0.000059529 -0.000035693 12 6 0.000039161 0.000029874 0.000019643 13 1 -0.000008590 -0.000002290 0.000004634 14 1 -0.000020478 -0.000015279 -0.000000264 15 1 0.000006123 -0.000012017 -0.000010089 16 1 -0.000006343 -0.000019362 -0.000007977 17 1 0.000026385 -0.000006947 0.000027191 18 6 -0.000017241 0.000004151 0.000070678 19 6 0.000006167 0.000034085 -0.000001107 20 1 0.000005500 -0.000004201 0.000014553 21 1 0.000005290 0.000003304 0.000008773 22 1 -0.000006841 -0.000018103 0.000005582 23 1 -0.000027627 0.000016731 -0.000025314 24 1 0.000031569 -0.000014077 0.000024543 25 8 -0.000023073 0.000039344 0.000024384 26 1 -0.000001116 -0.000009108 -0.000006459 27 1 0.000001743 -0.000004595 -0.000004179 28 1 -0.000007274 -0.000001344 -0.000010353 29 1 -0.000009349 0.000000398 -0.000010328 30 1 -0.000018105 -0.000001228 -0.000005231 31 1 -0.000001460 -0.000012188 -0.000007962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116490 RMS 0.000026533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065208 RMS 0.000016385 Search for a local minimum. Step number 23 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 8 9 10 11 12 13 14 15 7 16 19 20 21 22 23 DE= 1.58D-06 DEPred=-9.15D-07 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.68D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 -1 -1 0 0 -1 -1 1 -1 -1 -1 -1 1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00112 0.00323 0.00359 0.00452 0.00547 Eigenvalues --- 0.00694 0.00923 0.01519 0.01773 0.02072 Eigenvalues --- 0.02090 0.02103 0.02131 0.02153 0.02173 Eigenvalues --- 0.02332 0.03062 0.04493 0.04892 0.05235 Eigenvalues --- 0.05324 0.05467 0.05544 0.05653 0.05711 Eigenvalues --- 0.05817 0.07100 0.07260 0.09395 0.09664 Eigenvalues --- 0.12011 0.13178 0.14579 0.15813 0.15940 Eigenvalues --- 0.15988 0.15996 0.15997 0.16006 0.16022 Eigenvalues --- 0.16034 0.16132 0.16248 0.16497 0.16672 Eigenvalues --- 0.21905 0.22058 0.22602 0.23262 0.23446 Eigenvalues --- 0.23713 0.24824 0.25484 0.26318 0.26974 Eigenvalues --- 0.29333 0.29716 0.31430 0.31789 0.33304 Eigenvalues --- 0.33886 0.34051 0.34069 0.34091 0.34153 Eigenvalues --- 0.34197 0.34222 0.34263 0.34331 0.34376 Eigenvalues --- 0.34577 0.34820 0.35073 0.35187 0.35271 Eigenvalues --- 0.35319 0.36220 0.38619 0.41665 0.42112 Eigenvalues --- 0.43081 0.45858 0.46660 0.47798 0.52099 Eigenvalues --- 0.55487 0.89380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.44018508D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40374 -0.36732 0.02843 -0.07551 0.01066 Iteration 1 RMS(Cart)= 0.00521483 RMS(Int)= 0.00001049 Iteration 2 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84125 -0.00001 0.00006 -0.00007 -0.00001 2.84124 R2 2.05813 0.00000 0.00001 -0.00001 0.00001 2.05814 R3 2.06276 0.00000 -0.00001 -0.00002 -0.00003 2.06274 R4 2.05742 -0.00001 -0.00001 -0.00001 -0.00003 2.05739 R5 2.63072 0.00005 0.00009 0.00006 0.00016 2.63088 R6 2.62723 -0.00001 -0.00003 -0.00002 -0.00006 2.62717 R7 2.62147 -0.00004 -0.00001 -0.00007 -0.00008 2.62139 R8 2.04702 0.00000 0.00001 -0.00002 -0.00001 2.04702 R9 2.61976 0.00001 0.00006 0.00001 0.00006 2.61982 R10 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R11 2.62683 0.00001 -0.00002 -0.00001 -0.00003 2.62680 R12 2.04584 0.00000 0.00000 -0.00002 -0.00002 2.04582 R13 2.62490 0.00000 0.00010 0.00004 0.00014 2.62505 R14 2.83859 0.00000 0.00002 -0.00016 -0.00014 2.83845 R15 2.04698 0.00000 0.00000 -0.00001 -0.00001 2.04697 R16 2.58123 -0.00006 0.00012 0.00000 0.00013 2.58136 R17 2.30322 0.00004 -0.00001 0.00014 0.00012 2.30334 R18 2.76781 -0.00002 0.00013 -0.00007 0.00006 2.76787 R19 2.75886 -0.00003 0.00012 -0.00013 -0.00001 2.75885 R20 2.87377 0.00000 0.00003 -0.00002 0.00002 2.87379 R21 2.06112 0.00001 0.00015 -0.00002 0.00013 2.06125 R22 2.05904 0.00001 -0.00006 0.00007 0.00001 2.05905 R23 2.05997 0.00000 -0.00003 -0.00003 -0.00006 2.05991 R24 2.05594 -0.00002 -0.00004 -0.00009 -0.00013 2.05581 R25 2.05956 -0.00001 -0.00001 -0.00003 -0.00004 2.05953 R26 2.87918 -0.00001 0.00006 -0.00010 -0.00004 2.87914 R27 2.05041 -0.00002 0.00001 -0.00008 -0.00007 2.05034 R28 2.06184 0.00002 -0.00002 0.00013 0.00011 2.06196 R29 2.05951 0.00000 0.00002 0.00002 0.00004 2.05955 R30 2.05999 0.00000 0.00001 -0.00006 -0.00005 2.05995 R31 2.06106 0.00000 0.00001 -0.00003 -0.00003 2.06103 A1 1.93956 0.00000 -0.00001 0.00001 0.00000 1.93956 A2 1.93166 0.00001 0.00000 0.00012 0.00012 1.93178 A3 1.93946 0.00001 0.00001 0.00005 0.00006 1.93952 A4 1.87789 0.00000 -0.00002 -0.00002 -0.00003 1.87786 A5 1.89303 -0.00001 0.00001 -0.00010 -0.00009 1.89294 A6 1.87996 -0.00001 0.00001 -0.00007 -0.00007 1.87989 A7 2.10908 -0.00001 -0.00005 -0.00004 -0.00008 2.10900 A8 2.10875 0.00000 0.00007 0.00003 0.00011 2.10886 A9 2.06533 0.00001 -0.00003 0.00000 -0.00002 2.06530 A10 2.11064 0.00000 0.00000 -0.00002 -0.00002 2.11062 A11 2.08233 0.00000 0.00000 -0.00003 -0.00003 2.08230 A12 2.09012 0.00000 0.00001 0.00005 0.00006 2.09018 A13 2.09712 -0.00001 0.00002 0.00001 0.00003 2.09715 A14 2.09287 0.00001 0.00001 0.00002 0.00003 2.09289 A15 2.09317 0.00000 -0.00002 -0.00003 -0.00006 2.09311 A16 2.08745 0.00001 0.00000 0.00004 0.00004 2.08749 A17 2.10347 0.00000 -0.00007 -0.00005 -0.00012 2.10335 A18 2.09196 -0.00001 0.00007 0.00002 0.00009 2.09205 A19 2.09091 0.00000 -0.00003 -0.00005 -0.00008 2.09083 A20 2.13063 0.00001 0.00025 0.00011 0.00036 2.13099 A21 2.05757 -0.00001 -0.00021 -0.00002 -0.00024 2.05733 A22 2.11442 -0.00001 0.00004 0.00002 0.00006 2.11448 A23 2.09832 0.00001 0.00010 0.00003 0.00013 2.09845 A24 2.07026 -0.00001 -0.00014 -0.00004 -0.00018 2.07007 A25 2.06683 0.00004 0.00022 0.00004 0.00026 2.06709 A26 2.08807 0.00000 0.00000 -0.00023 -0.00023 2.08784 A27 2.12789 -0.00004 -0.00022 0.00017 -0.00005 2.12784 A28 2.02402 -0.00002 -0.00040 0.00038 -0.00003 2.02399 A29 2.15181 0.00007 -0.00053 0.00018 -0.00035 2.15146 A30 2.03742 -0.00005 -0.00015 -0.00026 -0.00042 2.03700 A31 1.95103 0.00004 0.00015 0.00025 0.00040 1.95143 A32 1.90526 -0.00001 0.00036 0.00005 0.00041 1.90567 A33 1.87367 -0.00002 -0.00021 -0.00027 -0.00048 1.87318 A34 1.91878 0.00000 -0.00007 0.00022 0.00015 1.91894 A35 1.92593 -0.00002 -0.00016 -0.00027 -0.00043 1.92550 A36 1.88756 0.00001 -0.00007 0.00001 -0.00006 1.88749 A37 1.93066 0.00001 -0.00016 0.00020 0.00004 1.93069 A38 1.91810 0.00000 0.00020 -0.00001 0.00019 1.91829 A39 1.92594 -0.00003 -0.00011 -0.00038 -0.00049 1.92545 A40 1.90183 0.00001 0.00007 0.00024 0.00031 1.90214 A41 1.89329 0.00001 0.00001 -0.00004 -0.00004 1.89326 A42 1.89333 0.00001 0.00001 -0.00001 -0.00001 1.89332 A43 1.95958 -0.00003 0.00010 -0.00008 0.00001 1.95959 A44 1.91146 -0.00001 -0.00014 -0.00045 -0.00058 1.91088 A45 1.87593 0.00003 0.00013 0.00057 0.00070 1.87662 A46 1.91418 0.00001 -0.00011 -0.00013 -0.00025 1.91394 A47 1.93062 0.00000 -0.00002 0.00000 -0.00002 1.93060 A48 1.86957 0.00000 0.00005 0.00010 0.00015 1.86972 A49 1.93195 -0.00001 -0.00006 -0.00013 -0.00020 1.93176 A50 1.94002 -0.00001 0.00016 0.00000 0.00017 1.94018 A51 1.91986 0.00003 -0.00004 0.00032 0.00028 1.92013 A52 1.88963 0.00000 -0.00006 -0.00012 -0.00018 1.88946 A53 1.89245 -0.00001 0.00000 -0.00004 -0.00004 1.89241 A54 1.88862 -0.00001 0.00000 -0.00004 -0.00004 1.88858 D1 -0.56465 0.00000 -0.00038 0.00054 0.00016 -0.56449 D2 2.58431 0.00000 -0.00027 0.00034 0.00007 2.58437 D3 1.52079 0.00001 -0.00041 0.00060 0.00020 1.52099 D4 -1.61344 0.00001 -0.00030 0.00040 0.00010 -1.61334 D5 -2.67442 0.00000 -0.00039 0.00062 0.00023 -2.67419 D6 0.47453 0.00000 -0.00028 0.00042 0.00014 0.47467 D7 -3.13119 0.00000 0.00007 -0.00021 -0.00014 -3.13133 D8 0.02483 0.00000 -0.00001 -0.00021 -0.00022 0.02461 D9 0.00322 0.00000 -0.00004 -0.00001 -0.00005 0.00317 D10 -3.12395 0.00000 -0.00011 -0.00001 -0.00013 -3.12408 D11 3.10611 0.00000 -0.00002 0.00018 0.00016 3.10628 D12 -0.05680 0.00001 0.00010 0.00047 0.00057 -0.05623 D13 -0.02830 0.00000 0.00009 -0.00001 0.00007 -0.02822 D14 3.09198 0.00001 0.00021 0.00027 0.00048 3.09245 D15 0.01760 0.00000 -0.00003 -0.00001 -0.00004 0.01756 D16 -3.11557 -0.00001 -0.00017 -0.00015 -0.00032 -3.11590 D17 -3.13848 0.00000 0.00004 -0.00001 0.00003 -3.13844 D18 0.01153 -0.00001 -0.00010 -0.00016 -0.00025 0.01128 D19 -0.01356 0.00000 0.00006 0.00005 0.00011 -0.01345 D20 -3.12854 -0.00001 -0.00018 -0.00022 -0.00040 -3.12895 D21 3.11961 0.00001 0.00019 0.00020 0.00039 3.12001 D22 0.00463 0.00000 -0.00004 -0.00008 -0.00012 0.00451 D23 -0.01111 -0.00001 -0.00001 -0.00008 -0.00009 -0.01119 D24 -3.05361 -0.00001 -0.00014 -0.00044 -0.00058 -3.05419 D25 3.10405 0.00001 0.00023 0.00019 0.00042 3.10447 D26 0.06155 0.00000 0.00009 -0.00017 -0.00007 0.06148 D27 0.03250 0.00000 -0.00006 0.00006 0.00000 0.03249 D28 -3.08811 0.00000 -0.00019 -0.00022 -0.00041 -3.08852 D29 3.07910 0.00001 0.00009 0.00041 0.00050 3.07960 D30 -0.04150 0.00000 -0.00003 0.00013 0.00010 -0.04141 D31 -0.90119 0.00002 0.00404 -0.00085 0.00319 -0.89800 D32 2.21089 -0.00002 0.00401 -0.00147 0.00254 2.21343 D33 2.33768 0.00002 0.00390 -0.00120 0.00270 2.34038 D34 -0.83342 -0.00002 0.00387 -0.00182 0.00205 -0.83137 D35 3.10185 -0.00002 -0.00103 -0.00079 -0.00182 3.10003 D36 -0.44647 -0.00003 -0.00410 -0.00001 -0.00411 -0.45057 D37 -0.00953 0.00002 -0.00100 -0.00015 -0.00115 -0.01068 D38 2.72534 0.00001 -0.00407 0.00063 -0.00344 2.72190 D39 -1.36033 0.00001 0.00424 0.00059 0.00483 -1.35549 D40 0.76633 0.00003 0.00450 0.00107 0.00557 0.77190 D41 2.80847 0.00002 0.00449 0.00096 0.00545 2.81391 D42 2.16056 -0.00001 0.00719 -0.00023 0.00696 2.16752 D43 -1.99596 0.00001 0.00745 0.00025 0.00769 -1.98827 D44 0.04618 0.00000 0.00744 0.00013 0.00757 0.05375 D45 -1.44784 -0.00002 -0.00030 -0.00318 -0.00349 -1.45132 D46 0.68300 -0.00003 -0.00048 -0.00372 -0.00420 0.67880 D47 2.70836 -0.00001 -0.00042 -0.00352 -0.00394 2.70442 D48 1.28416 -0.00002 -0.00345 -0.00226 -0.00571 1.27846 D49 -2.86818 -0.00003 -0.00363 -0.00280 -0.00642 -2.87461 D50 -0.84282 -0.00001 -0.00357 -0.00260 -0.00616 -0.84899 D51 -1.04150 0.00000 -0.00044 0.00044 0.00001 -1.04150 D52 1.05926 0.00002 -0.00033 0.00087 0.00054 1.05980 D53 -3.13671 0.00001 -0.00026 0.00061 0.00035 -3.13636 D54 3.12282 -0.00001 -0.00095 0.00006 -0.00089 3.12194 D55 -1.05960 0.00001 -0.00084 0.00049 -0.00035 -1.05995 D56 1.02762 0.00000 -0.00077 0.00023 -0.00054 1.02707 D57 1.04231 -0.00001 -0.00071 0.00008 -0.00063 1.04168 D58 -3.14012 0.00001 -0.00060 0.00051 -0.00010 -3.14022 D59 -1.05290 0.00000 -0.00054 0.00025 -0.00029 -1.05319 D60 -3.08638 -0.00001 -0.00044 -0.00003 -0.00047 -3.08685 D61 -0.98567 -0.00001 -0.00045 -0.00026 -0.00071 -0.98639 D62 1.10575 -0.00001 -0.00038 -0.00010 -0.00048 1.10528 D63 1.06751 0.00002 -0.00025 0.00069 0.00044 1.06795 D64 -3.11497 0.00001 -0.00027 0.00046 0.00019 -3.11477 D65 -1.02354 0.00001 -0.00019 0.00062 0.00043 -1.02311 D66 -0.99088 0.00001 -0.00023 0.00064 0.00041 -0.99046 D67 1.10983 0.00000 -0.00024 0.00041 0.00017 1.11000 D68 -3.08193 0.00000 -0.00017 0.00057 0.00041 -3.08152 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.021987 0.001800 NO RMS Displacement 0.005215 0.001200 NO Predicted change in Energy=-6.693856D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025058 0.024516 0.052056 2 6 0 -0.020643 0.005200 1.555445 3 6 0 1.176830 -0.000892 2.265546 4 6 0 1.183210 -0.030913 3.652385 5 6 0 -0.011888 -0.076460 4.353547 6 6 0 -1.215982 -0.075593 3.659017 7 6 0 -1.212290 -0.015704 2.271198 8 1 0 -2.161491 0.034281 1.751714 9 6 0 -2.542305 -0.012448 4.361170 10 7 0 -2.789445 -0.904207 5.365973 11 6 0 -4.076832 -0.759700 6.049403 12 6 0 -4.063152 0.391954 7.042464 13 1 0 -3.296110 0.235652 7.801043 14 1 0 -3.862107 1.326534 6.523191 15 1 0 -5.029305 0.474145 7.540034 16 1 0 -4.860806 -0.602086 5.307572 17 1 0 -4.279118 -1.699422 6.562470 18 6 0 -2.141781 -2.209532 5.455577 19 6 0 -2.834329 -3.258228 4.594242 20 1 0 -2.364646 -4.233251 4.722856 21 1 0 -3.888358 -3.349594 4.856810 22 1 0 -2.768193 -2.979833 3.541797 23 1 0 -1.102827 -2.119368 5.156149 24 1 0 -2.148985 -2.508501 6.504935 25 8 0 -3.350611 0.843767 4.046210 26 1 0 -0.013955 -0.088272 5.436084 27 1 0 2.122744 -0.011132 4.188065 28 1 0 2.114499 0.031691 1.724149 29 1 0 0.830704 0.575216 -0.336001 30 1 0 0.027241 -0.990247 -0.346702 31 1 0 -0.933986 0.484759 -0.331802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503520 0.000000 3 C 2.518873 1.392201 0.000000 4 C 3.798073 2.418207 1.387179 0.000000 5 C 4.302697 2.799308 2.403854 1.386349 0.000000 6 C 3.799802 2.420822 2.769999 2.399618 1.390042 7 C 2.517087 1.390238 2.389173 2.765200 2.404337 8 H 2.730070 2.150022 3.377817 3.847574 3.376772 9 C 4.990628 3.772425 4.268928 3.792385 2.531238 10 N 6.061524 4.797229 5.114682 4.413731 3.070015 11 C 7.280113 6.101918 6.518768 5.826223 4.457186 12 C 8.081276 6.826334 7.101457 6.260653 4.884918 13 H 8.413749 7.056153 7.120736 6.111197 4.771661 14 H 7.635037 6.417263 6.729078 5.961494 4.636801 15 H 9.017454 7.818050 8.158554 7.346036 5.969199 16 H 7.169208 6.154221 6.787372 6.292537 4.969753 17 H 7.965832 6.790482 7.149541 6.410113 5.071745 18 C 6.218483 4.961380 5.105641 4.365026 3.209502 19 C 6.268960 5.272672 5.667668 5.238633 4.260017 20 H 6.739334 5.787167 6.040968 5.602931 4.790696 21 H 7.028184 6.092033 6.601862 6.179409 5.098401 22 H 5.359963 4.517195 5.105499 4.931729 4.084817 23 H 5.639999 4.318563 4.247395 3.442226 2.451079 24 H 7.250303 5.945249 5.943195 5.037758 3.887219 25 O 5.261534 4.242145 4.937807 4.634188 3.476829 26 H 5.385221 3.881771 3.387908 2.148971 1.082603 27 H 4.660569 3.394859 2.142648 1.081697 2.142034 28 H 2.715447 2.141961 1.083234 2.142269 3.383336 29 H 1.089123 2.151111 2.686960 4.049553 4.809003 30 H 1.091553 2.147411 3.020633 4.271919 4.788412 31 H 1.088724 2.150784 3.381955 4.541166 4.808090 6 7 8 9 10 6 C 0.000000 7 C 1.389116 0.000000 8 H 2.131634 1.083210 0.000000 9 C 1.502045 2.477284 2.637511 0.000000 10 N 2.464971 3.585316 3.786548 1.365994 0.000000 11 C 3.790305 4.799372 4.771694 2.400685 1.464692 12 C 4.446649 5.573023 5.633496 3.108995 2.472445 13 H 4.645448 5.914784 6.158108 3.530227 2.735974 14 H 4.143842 5.186769 5.227715 2.865149 2.732391 15 H 5.468632 6.524584 6.474757 4.065355 3.412238 16 H 4.034807 4.782790 4.509478 2.572702 2.094093 17 H 4.522130 5.536728 5.534748 3.272327 2.069565 18 C 2.939120 3.977073 4.330552 2.487031 1.459922 19 C 3.690915 4.305985 4.401509 3.267214 2.477700 20 H 4.442668 5.012610 5.203919 4.239995 3.417102 21 H 4.392650 4.996154 4.906556 3.632363 2.728878 22 H 3.295103 3.580687 3.557719 3.086709 2.763384 23 H 2.535986 3.572160 4.165231 2.672677 2.089336 24 H 3.858598 5.001596 5.390640 3.313715 2.069102 25 O 2.356222 2.908913 2.708133 1.218877 2.260994 26 H 2.145460 3.384934 4.266323 2.748408 2.893788 27 H 3.380998 3.846668 4.928746 4.668261 5.129782 28 H 3.853224 3.371800 4.276080 5.351791 6.179601 29 H 4.535709 3.364595 3.688414 5.812570 6.914238 30 H 4.292783 3.056072 3.200556 5.451855 6.369912 31 H 4.039821 2.665244 2.459825 4.985769 6.151146 11 12 13 14 15 11 C 0.000000 12 C 1.520745 0.000000 13 H 2.160670 1.090058 0.000000 14 H 2.150106 1.087889 1.772930 0.000000 15 H 2.156747 1.089854 1.768890 1.767170 0.000000 16 H 1.090767 2.152723 3.060633 2.488916 2.484059 17 H 1.089602 2.156592 2.498976 3.054808 2.498560 18 C 2.489792 3.602445 3.579471 4.074688 4.459246 19 C 3.147054 4.563730 4.764873 5.079095 5.237004 20 H 4.093514 5.445918 5.505811 6.032810 6.098891 21 H 2.857508 4.336683 4.676885 4.964241 4.808579 22 H 3.595777 5.029964 5.362762 5.350715 5.747042 23 H 3.389883 4.316069 4.165582 4.621328 5.275078 24 H 2.642424 3.516478 3.244405 4.200311 4.273623 25 O 2.666700 3.112778 3.804149 2.574903 3.893770 26 H 4.163405 4.382587 4.058386 4.241668 5.467783 27 H 6.516109 6.824617 6.517553 6.562058 7.913470 28 H 7.593860 8.159513 8.139099 7.773496 9.222485 29 H 8.163290 8.855799 9.130027 8.344787 9.817426 30 H 7.603074 8.558129 8.884439 8.227389 9.482284 31 H 7.221215 8.011248 8.472594 7.501560 8.873418 16 17 18 19 20 16 H 0.000000 17 H 1.765581 0.000000 18 C 3.162102 2.460414 0.000000 19 C 3.416217 2.896759 1.523576 0.000000 20 H 4.445005 3.670105 2.163790 1.089868 0.000000 21 H 2.949177 2.405211 2.169976 1.090077 1.766491 22 H 3.626386 3.612037 2.155994 1.090649 1.768843 23 H 4.055550 3.498988 1.084994 2.147286 2.499686 24 H 3.524496 2.279339 1.091140 2.163917 2.489393 25 O 2.441765 3.696147 3.573545 4.170521 5.215946 26 H 4.875703 4.696399 3.004624 4.325717 4.818225 27 H 7.097359 7.033631 4.962431 5.939797 6.184574 28 H 7.867496 8.202710 6.087903 6.599386 6.873480 29 H 8.101188 8.881057 7.080457 7.241205 7.676174 30 H 7.484283 8.172168 6.313300 6.143716 6.476003 31 H 6.957276 7.968158 6.497055 6.472029 7.060876 21 22 23 24 25 21 H 0.000000 22 H 1.766565 0.000000 23 H 3.059778 2.473858 0.000000 24 H 2.539523 3.063618 1.750741 0.000000 25 O 4.304709 3.900457 3.881323 4.327463 0.000000 26 H 5.097330 4.419872 2.321499 3.399750 3.732790 27 H 6.908393 5.757787 3.973180 5.463735 5.541534 28 H 7.568418 6.017791 5.172705 6.890993 5.993235 29 H 8.039836 6.373991 6.415843 8.073801 6.062944 30 H 6.926397 5.185878 5.730039 7.347516 5.837052 31 H 7.095933 5.511124 6.076808 7.561534 5.013577 26 27 28 29 30 26 H 0.000000 27 H 2.475679 0.000000 28 H 4.280558 2.464303 0.000000 29 H 5.871170 4.741345 2.487522 0.000000 30 H 5.852852 5.090572 3.112785 1.759643 0.000000 31 H 5.868844 5.478933 3.704789 1.767012 1.760631 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 -4.029260 -0.339853 -1.379753 2 6 0 -2.927602 -0.191705 -0.367344 3 6 0 -3.203073 0.230150 0.930492 4 6 0 -2.186625 0.379103 1.862647 5 6 0 -0.871076 0.127661 1.504775 6 6 0 -0.579047 -0.289859 0.211480 7 6 0 -1.607150 -0.464315 -0.706241 8 1 0 -1.363391 -0.837947 -1.693320 9 6 0 0.809133 -0.683540 -0.205785 10 7 0 1.836438 0.177143 0.058432 11 6 0 3.173454 -0.283967 -0.322476 12 6 0 3.728908 -1.290407 0.673121 13 1 0 3.796665 -0.849283 1.667629 14 1 0 3.082055 -2.164007 0.716779 15 1 0 4.724795 -1.612793 0.369708 16 1 0 3.129052 -0.729932 -1.316919 17 1 0 3.817313 0.593625 -0.372584 18 6 0 1.656225 1.618526 0.204400 19 6 0 1.634425 2.336824 -1.139051 20 1 0 1.554401 3.414565 -0.998042 21 1 0 2.541151 2.133349 -1.708885 22 1 0 0.779597 2.001734 -1.727694 23 1 0 0.732684 1.815522 0.738700 24 1 0 2.472495 1.990411 0.825682 25 8 0 0.994738 -1.764700 -0.737109 26 1 0 -0.074618 0.230787 2.230757 27 1 0 -2.421972 0.684896 2.873177 28 1 0 -4.228400 0.431175 1.216304 29 1 0 -4.961158 -0.642822 -0.904395 30 1 0 -4.212450 0.606751 -1.891485 31 1 0 -3.771060 -1.080147 -2.135145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2512251 0.3893612 0.3776810 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 893.6270950731 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= 2.63D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000750 0.000251 0.000425 Ang= 0.10 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) = -597.458991734 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 0.000003077 -0.000002520 0.000004459 2 6 -0.000007462 -0.000008628 0.000005362 3 6 -0.000013579 0.000008760 0.000015027 4 6 0.000000329 0.000002502 -0.000019279 5 6 0.000008650 0.000001444 -0.000001903 6 6 0.000031314 -0.000007675 -0.000055922 7 6 -0.000000079 -0.000011863 0.000011681 8 1 -0.000007460 0.000000353 -0.000004002 9 6 -0.000051968 0.000009575 0.000007069 10 7 -0.000000154 0.000003735 -0.000050267 11 6 0.000020260 0.000025593 -0.000002619 12 6 0.000009591 0.000002054 -0.000024786 13 1 0.000008293 -0.000003588 -0.000001187 14 1 -0.000003543 0.000011070 0.000018251 15 1 -0.000002854 -0.000001958 0.000005687 16 1 0.000000095 -0.000000846 -0.000003102 17 1 0.000003281 0.000004402 0.000011151 18 6 0.000012212 0.000007345 0.000033429 19 6 0.000009344 0.000008516 0.000007319 20 1 0.000003770 0.000005862 0.000010422 21 1 -0.000009929 -0.000015108 0.000002614 22 1 0.000000687 -0.000003273 0.000007958 23 1 0.000014043 0.000013086 -0.000007425 24 1 0.000010271 0.000016178 0.000000180 25 8 0.000014015 -0.000050213 0.000052680 26 1 -0.000012550 0.000001662 0.000000561 27 1 0.000000390 0.000006286 -0.000007119 28 1 -0.000004051 -0.000000414 -0.000009371 29 1 -0.000008361 -0.000002194 -0.000003555 30 1 -0.000013128 -0.000012876 -0.000001270 31 1 -0.000014509 -0.000007269 -0.000002044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055922 RMS 0.000015731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077004 RMS 0.000013843 Search for a local minimum. Step number 24 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 3 2 4 5 6 8 9 10 11 12 13 14 15 7 16 19 20 21 22 23 24 DE= -5.79D-07 DEPred=-6.69D-07 R= 8.65D-01 Trust test= 8.65D-01 RLast= 2.18D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 0 0 -1 -1 0 0 -1 -1 1 -1 -1 -1 -1 1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00149 0.00308 0.00351 0.00391 0.00540 Eigenvalues --- 0.00663 0.00974 0.01519 0.01773 0.02069 Eigenvalues --- 0.02096 0.02103 0.02132 0.02155 0.02176 Eigenvalues --- 0.02358 0.02959 0.04446 0.04817 0.05185 Eigenvalues --- 0.05323 0.05466 0.05533 0.05665 0.05693 Eigenvalues --- 0.05819 0.07095 0.07257 0.09399 0.09718 Eigenvalues --- 0.12079 0.13161 0.14546 0.15811 0.15899 Eigenvalues --- 0.15980 0.15995 0.15998 0.16005 0.16023 Eigenvalues --- 0.16057 0.16115 0.16216 0.16452 0.16679 Eigenvalues --- 0.21898 0.22058 0.22576 0.23132 0.23481 Eigenvalues --- 0.23700 0.24888 0.25606 0.26449 0.26908 Eigenvalues --- 0.29207 0.29692 0.31437 0.31588 0.33258 Eigenvalues --- 0.33893 0.34065 0.34070 0.34115 0.34155 Eigenvalues --- 0.34197 0.34227 0.34267 0.34340 0.34371 Eigenvalues --- 0.34658 0.34815 0.35082 0.35188 0.35286 Eigenvalues --- 0.35335 0.36159 0.38796 0.41728 0.42090 Eigenvalues --- 0.43171 0.45917 0.46643 0.47394 0.52333 Eigenvalues --- 0.56478 0.90490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-6.07577946D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95432 0.33336 -0.30823 -0.03115 0.05170 Iteration 1 RMS(Cart)= 0.00170206 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84124 -0.00001 0.00004 -0.00004 0.00000 2.84124 R2 2.05814 0.00000 0.00001 -0.00001 0.00001 2.05815 R3 2.06274 0.00001 0.00001 0.00002 0.00002 2.06276 R4 2.05739 0.00000 0.00000 0.00002 0.00002 2.05741 R5 2.63088 0.00000 0.00006 -0.00001 0.00006 2.63093 R6 2.62717 -0.00002 0.00001 -0.00005 -0.00004 2.62713 R7 2.62139 -0.00002 -0.00001 -0.00005 -0.00006 2.62133 R8 2.04702 0.00000 0.00001 0.00001 0.00001 2.04703 R9 2.61982 -0.00001 0.00006 -0.00001 0.00005 2.61987 R10 2.04411 0.00000 0.00001 0.00000 0.00001 2.04412 R11 2.62680 0.00000 -0.00004 0.00002 -0.00003 2.62677 R12 2.04582 0.00000 0.00003 0.00000 0.00002 2.04585 R13 2.62505 -0.00003 0.00004 -0.00005 -0.00001 2.62504 R14 2.83845 0.00002 0.00011 0.00007 0.00018 2.83864 R15 2.04697 0.00000 0.00002 0.00001 0.00003 2.04700 R16 2.58136 -0.00008 -0.00015 -0.00017 -0.00032 2.58104 R17 2.30334 -0.00006 0.00000 -0.00003 -0.00003 2.30331 R18 2.76787 -0.00002 -0.00003 -0.00010 -0.00013 2.76774 R19 2.75885 -0.00002 -0.00003 -0.00012 -0.00016 2.75870 R20 2.87379 -0.00001 0.00006 -0.00006 0.00001 2.87380 R21 2.06125 0.00001 0.00000 -0.00001 -0.00001 2.06124 R22 2.05905 0.00000 -0.00002 0.00003 0.00001 2.05906 R23 2.05991 0.00000 0.00002 0.00003 0.00005 2.05996 R24 2.05581 0.00000 0.00002 0.00001 0.00003 2.05584 R25 2.05953 0.00001 -0.00001 0.00003 0.00002 2.05955 R26 2.87914 0.00001 0.00004 0.00004 0.00008 2.87922 R27 2.05034 0.00001 0.00001 0.00002 0.00003 2.05037 R28 2.06196 -0.00001 0.00000 0.00001 0.00001 2.06196 R29 2.05955 -0.00001 0.00001 -0.00002 -0.00001 2.05955 R30 2.05995 0.00001 0.00002 0.00003 0.00005 2.06000 R31 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 A1 1.93956 0.00000 0.00003 -0.00005 -0.00001 1.93955 A2 1.93178 0.00000 -0.00001 -0.00002 -0.00003 1.93175 A3 1.93952 -0.00001 -0.00003 -0.00003 -0.00005 1.93947 A4 1.87786 0.00001 0.00003 0.00005 0.00008 1.87794 A5 1.89294 0.00000 0.00002 0.00002 0.00004 1.89298 A6 1.87989 0.00000 -0.00005 0.00003 -0.00002 1.87987 A7 2.10900 0.00000 0.00001 -0.00002 -0.00001 2.10899 A8 2.10886 -0.00001 -0.00001 -0.00002 -0.00003 2.10883 A9 2.06530 0.00001 0.00000 0.00004 0.00004 2.06535 A10 2.11062 0.00000 -0.00001 0.00003 0.00001 2.11063 A11 2.08230 0.00000 0.00000 -0.00002 -0.00002 2.08228 A12 2.09018 0.00000 0.00002 -0.00001 0.00001 2.09019 A13 2.09715 -0.00001 0.00000 -0.00005 -0.00005 2.09710 A14 2.09289 0.00001 0.00002 0.00001 0.00004 2.09293 A15 2.09311 0.00001 -0.00002 0.00004 0.00001 2.09312 A16 2.08749 0.00000 0.00001 0.00001 0.00002 2.08751 A17 2.10335 0.00001 -0.00002 0.00002 0.00000 2.10335 A18 2.09205 -0.00001 0.00002 -0.00004 -0.00002 2.09203 A19 2.09083 0.00001 0.00000 0.00004 0.00004 2.09087 A20 2.13099 -0.00004 0.00004 -0.00010 -0.00006 2.13092 A21 2.05733 0.00002 -0.00002 0.00003 0.00001 2.05734 A22 2.11448 -0.00002 0.00000 -0.00007 -0.00006 2.11441 A23 2.09845 0.00001 0.00000 0.00002 0.00002 2.09847 A24 2.07007 0.00001 0.00000 0.00004 0.00004 2.07011 A25 2.06709 -0.00002 0.00007 -0.00001 0.00006 2.06716 A26 2.08784 0.00006 0.00004 0.00013 0.00017 2.08800 A27 2.12784 -0.00004 -0.00010 -0.00013 -0.00023 2.12761 A28 2.02399 -0.00003 0.00024 -0.00011 0.00013 2.02412 A29 2.15146 0.00001 0.00054 0.00031 0.00084 2.15231 A30 2.03700 0.00002 0.00023 0.00006 0.00029 2.03730 A31 1.95143 0.00001 0.00004 -0.00005 0.00000 1.95142 A32 1.90567 -0.00001 -0.00008 -0.00004 -0.00012 1.90555 A33 1.87318 0.00000 -0.00005 0.00009 0.00004 1.87322 A34 1.91894 0.00001 0.00004 0.00010 0.00014 1.91908 A35 1.92550 -0.00002 0.00006 -0.00013 -0.00008 1.92542 A36 1.88749 0.00000 -0.00001 0.00003 0.00001 1.88751 A37 1.93069 -0.00002 -0.00007 -0.00004 -0.00011 1.93058 A38 1.91829 0.00004 0.00008 0.00010 0.00017 1.91846 A39 1.92545 -0.00001 0.00013 -0.00008 0.00005 1.92550 A40 1.90214 -0.00001 -0.00005 0.00000 -0.00005 1.90208 A41 1.89326 0.00001 -0.00005 0.00000 -0.00005 1.89321 A42 1.89332 -0.00001 -0.00003 0.00003 -0.00001 1.89331 A43 1.95959 0.00000 0.00010 -0.00014 -0.00005 1.95954 A44 1.91088 -0.00001 0.00004 -0.00006 -0.00002 1.91086 A45 1.87662 0.00000 -0.00005 0.00004 -0.00001 1.87662 A46 1.91394 0.00000 -0.00004 -0.00004 -0.00008 1.91386 A47 1.93060 0.00001 -0.00002 0.00014 0.00012 1.93072 A48 1.86972 0.00000 -0.00003 0.00007 0.00003 1.86976 A49 1.93176 -0.00001 -0.00002 -0.00005 -0.00007 1.93169 A50 1.94018 0.00002 0.00010 0.00012 0.00022 1.94040 A51 1.92013 0.00000 -0.00011 0.00000 -0.00011 1.92003 A52 1.88946 -0.00001 -0.00003 -0.00002 -0.00005 1.88941 A53 1.89241 0.00000 0.00004 0.00000 0.00004 1.89245 A54 1.88858 -0.00001 0.00001 -0.00005 -0.00004 1.88854 D1 -0.56449 0.00000 0.00001 0.00011 0.00011 -0.56438 D2 2.58437 0.00000 0.00015 -0.00021 -0.00006 2.58432 D3 1.52099 0.00001 0.00007 0.00012 0.00019 1.52118 D4 -1.61334 0.00000 0.00022 -0.00020 0.00002 -1.61332 D5 -2.67419 0.00000 -0.00002 0.00013 0.00011 -2.67408 D6 0.47467 0.00000 0.00012 -0.00019 -0.00006 0.47461 D7 -3.13133 0.00000 0.00003 -0.00012 -0.00009 -3.13143 D8 0.02461 0.00000 0.00003 -0.00021 -0.00017 0.02443 D9 0.00317 0.00000 -0.00012 0.00019 0.00007 0.00324 D10 -3.12408 0.00000 -0.00011 0.00010 -0.00001 -3.12408 D11 3.10628 0.00000 -0.00003 0.00018 0.00014 3.10642 D12 -0.05623 0.00000 0.00001 -0.00007 -0.00006 -0.05629 D13 -0.02822 0.00000 0.00011 -0.00013 -0.00002 -0.02825 D14 3.09245 0.00000 0.00016 -0.00038 -0.00022 3.09223 D15 0.01756 0.00000 0.00001 -0.00009 -0.00008 0.01749 D16 -3.11590 0.00000 -0.00013 0.00003 -0.00010 -3.11599 D17 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D18 0.01128 0.00000 -0.00013 0.00012 -0.00002 0.01126 D19 -0.01345 0.00000 0.00011 -0.00007 0.00003 -0.01342 D20 -3.12895 0.00000 -0.00017 0.00023 0.00006 -3.12889 D21 3.12001 0.00000 0.00024 -0.00019 0.00005 3.12006 D22 0.00451 0.00000 -0.00004 0.00011 0.00008 0.00459 D23 -0.01119 0.00000 -0.00011 0.00012 0.00001 -0.01118 D24 -3.05419 0.00000 -0.00028 0.00046 0.00017 -3.05401 D25 3.10447 0.00000 0.00017 -0.00018 -0.00001 3.10446 D26 0.06148 0.00000 -0.00001 0.00016 0.00015 0.06163 D27 0.03249 0.00000 0.00000 -0.00002 -0.00002 0.03247 D28 -3.08852 0.00000 -0.00005 0.00022 0.00018 -3.08834 D29 3.07960 0.00000 0.00017 -0.00035 -0.00018 3.07943 D30 -0.04141 0.00000 0.00012 -0.00010 0.00002 -0.04139 D31 -0.89800 0.00001 -0.00128 0.00007 -0.00121 -0.89921 D32 2.21343 0.00000 -0.00093 -0.00034 -0.00127 2.21216 D33 2.34038 0.00001 -0.00145 0.00040 -0.00105 2.33933 D34 -0.83137 0.00000 -0.00110 -0.00001 -0.00111 -0.83248 D35 3.10003 -0.00001 -0.00007 -0.00059 -0.00065 3.09938 D36 -0.45057 0.00000 0.00278 0.00013 0.00291 -0.44767 D37 -0.01068 0.00000 -0.00043 -0.00017 -0.00060 -0.01127 D38 2.72190 0.00002 0.00241 0.00055 0.00296 2.72487 D39 -1.35549 -0.00001 -0.00090 -0.00016 -0.00107 -1.35656 D40 0.77190 0.00000 -0.00088 -0.00009 -0.00097 0.77093 D41 2.81391 0.00000 -0.00096 -0.00003 -0.00100 2.81292 D42 2.16752 -0.00002 -0.00363 -0.00090 -0.00452 2.16300 D43 -1.98827 -0.00001 -0.00360 -0.00082 -0.00442 -1.99269 D44 0.05375 -0.00001 -0.00369 -0.00076 -0.00445 0.04929 D45 -1.45132 0.00000 -0.00191 -0.00095 -0.00286 -1.45418 D46 0.67880 0.00000 -0.00187 -0.00114 -0.00300 0.67580 D47 2.70442 -0.00001 -0.00191 -0.00106 -0.00298 2.70144 D48 1.27846 0.00000 0.00095 -0.00026 0.00069 1.27915 D49 -2.87461 0.00000 0.00100 -0.00045 0.00055 -2.87406 D50 -0.84899 -0.00001 0.00095 -0.00038 0.00057 -0.84841 D51 -1.04150 0.00000 0.00016 0.00023 0.00038 -1.04112 D52 1.05980 0.00000 0.00009 0.00026 0.00035 1.06015 D53 -3.13636 0.00001 0.00018 0.00031 0.00049 -3.13587 D54 3.12194 -0.00001 0.00020 0.00023 0.00044 3.12237 D55 -1.05995 0.00000 0.00014 0.00027 0.00041 -1.05954 D56 1.02707 0.00000 0.00023 0.00031 0.00054 1.02762 D57 1.04168 0.00000 0.00016 0.00022 0.00038 1.04205 D58 -3.14022 0.00000 0.00010 0.00025 0.00035 -3.13987 D59 -1.05319 0.00001 0.00018 0.00030 0.00048 -1.05270 D60 -3.08685 0.00000 -0.00022 0.00000 -0.00022 -3.08707 D61 -0.98639 0.00000 -0.00020 0.00002 -0.00018 -0.98657 D62 1.10528 0.00000 -0.00019 0.00003 -0.00016 1.10512 D63 1.06795 0.00000 -0.00031 0.00020 -0.00011 1.06784 D64 -3.11477 0.00000 -0.00029 0.00022 -0.00007 -3.11484 D65 -1.02311 0.00001 -0.00028 0.00023 -0.00005 -1.02315 D66 -0.99046 0.00000 -0.00023 0.00006 -0.00017 -0.99064 D67 1.11000 0.00000 -0.00021 0.00007 -0.00014 1.10986 D68 -3.08152 0.00000 -0.00020 0.00009 -0.00011 -3.08163 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007459 0.001800 NO RMS Displacement 0.001702 0.001200 NO Predicted change in Energy=-1.795375D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024513 0.024753 0.051697 2 6 0 -0.020468 0.005300 1.555087 3 6 0 1.176864 -0.000799 2.265483 4 6 0 1.182937 -0.030833 3.652292 5 6 0 -0.012377 -0.076294 4.353144 6 6 0 -1.216283 -0.075367 3.658316 7 6 0 -1.212294 -0.015522 2.270501 8 1 0 -2.161370 0.034681 1.750779 9 6 0 -2.542814 -0.011898 4.360255 10 7 0 -2.790880 -0.904237 5.364085 11 6 0 -4.077887 -0.758967 6.047926 12 6 0 -4.062186 0.390698 7.043266 13 1 0 -3.295004 0.231705 7.801182 14 1 0 -3.860022 1.326126 6.525927 15 1 0 -5.027977 0.473231 7.541506 16 1 0 -4.861610 -0.598696 5.306407 17 1 0 -4.281667 -1.699332 6.559231 18 6 0 -2.142274 -2.208863 5.455679 19 6 0 -2.834134 -3.259389 4.595947 20 1 0 -2.363563 -4.233801 4.725901 21 1 0 -3.888098 -3.351409 4.858668 22 1 0 -2.768324 -2.982372 3.543121 23 1 0 -1.103426 -2.118394 5.155928 24 1 0 -2.149114 -2.506156 6.505519 25 8 0 -3.350524 0.845136 4.046057 26 1 0 -0.014740 -0.088062 5.435694 27 1 0 2.122338 -0.011149 4.188216 28 1 0 2.114655 0.031715 1.724277 29 1 0 0.831387 0.575436 -0.336089 30 1 0 0.027741 -0.990005 -0.347113 31 1 0 -0.933348 0.485097 -0.332292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503521 0.000000 3 C 2.518890 1.392230 0.000000 4 C 3.798066 2.418214 1.387147 0.000000 5 C 4.302651 2.799258 2.403814 1.386375 0.000000 6 C 3.799742 2.420754 2.769963 2.399641 1.390027 7 C 2.517050 1.390216 2.389209 2.765269 2.404349 8 H 2.730044 2.150028 3.377867 3.847653 3.376802 9 C 4.990677 3.772465 4.268981 3.792466 2.531267 10 N 6.061128 4.796969 5.114737 4.414102 3.070435 11 C 7.280029 6.101833 6.518751 5.826279 4.457208 12 C 8.082002 6.826721 7.101276 6.260009 4.884239 13 H 8.413884 7.056029 7.120086 6.110169 4.770688 14 H 7.636776 6.418412 6.729215 5.960751 4.635962 15 H 9.018483 7.818652 8.158504 7.345443 5.968574 16 H 7.169252 6.154175 6.787332 6.292465 4.969575 17 H 7.965164 6.790070 7.149605 6.410623 5.072269 18 C 6.219081 4.961774 5.105838 4.364980 3.209345 19 C 6.271345 5.274632 5.669002 5.239363 4.260676 20 H 6.742004 5.789139 6.042068 5.603146 4.790813 21 H 7.030841 6.094235 6.603411 6.180370 5.099328 22 H 5.362960 4.519864 5.107508 4.933150 4.086155 23 H 5.640062 4.318441 4.247188 3.441844 2.450514 24 H 7.250603 5.945193 5.942798 5.036933 3.886205 25 O 5.262156 4.242586 4.937945 4.634075 3.476574 26 H 5.385187 3.881734 3.387886 2.149006 1.082616 27 H 4.660584 3.394887 2.142646 1.081701 2.142068 28 H 2.715439 2.141979 1.083242 2.142254 3.383322 29 H 1.089126 2.151106 2.686928 4.049486 4.808908 30 H 1.091565 2.147399 3.020707 4.271971 4.788413 31 H 1.088736 2.150756 3.381941 4.541118 4.807978 6 7 8 9 10 6 C 0.000000 7 C 1.389110 0.000000 8 H 2.131665 1.083225 0.000000 9 C 1.502143 2.477371 2.637619 0.000000 10 N 2.464961 3.584970 3.786004 1.365826 0.000000 11 C 3.790294 4.799299 4.771623 2.400583 1.464626 12 C 4.446827 5.573704 5.634737 3.109521 2.472392 13 H 4.645289 5.915000 6.158840 3.530596 2.735680 14 H 4.144482 5.188365 5.230228 2.866266 2.732665 15 H 5.468925 6.525474 6.476286 4.065925 3.412211 16 H 4.034661 4.782711 4.509429 2.572227 2.093945 17 H 4.522074 5.536196 5.533866 3.272085 2.069540 18 C 2.939350 3.977558 4.331297 2.487376 1.459839 19 C 3.692505 4.308217 4.404372 3.269039 2.477630 20 H 4.443936 5.014807 5.206935 4.241497 3.416998 21 H 4.394530 4.998667 4.909803 3.634630 2.729099 22 H 3.297390 3.583711 3.561388 3.089057 2.763162 23 H 2.535653 3.572059 4.165335 2.672501 2.089260 24 H 3.858170 5.001626 5.391062 3.313379 2.069029 25 O 2.356408 2.909529 2.709100 1.218861 2.260687 26 H 2.145446 3.384943 4.266343 2.748369 2.894516 27 H 3.381022 3.846742 4.928829 4.668324 5.130302 28 H 3.853196 3.371822 4.276108 5.351850 6.179683 29 H 4.535611 3.364547 3.688364 5.812559 6.913916 30 H 4.292740 3.056012 3.200522 5.451950 6.369440 31 H 4.039693 2.665138 2.459694 4.985717 6.150560 11 12 13 14 15 11 C 0.000000 12 C 1.520749 0.000000 13 H 2.160611 1.090084 0.000000 14 H 2.150247 1.087904 1.772929 0.000000 15 H 2.156794 1.089866 1.768888 1.767187 0.000000 16 H 1.090761 2.152826 3.060674 2.489045 2.484426 17 H 1.089608 2.156546 2.498970 3.054880 2.498374 18 C 2.489890 3.600585 3.575827 4.073356 4.457755 19 C 3.147583 4.562962 4.761687 5.079785 5.236575 20 H 4.094036 5.444400 5.501425 6.032601 6.097777 21 H 2.858515 4.336605 4.674275 4.965870 4.808827 22 H 3.596184 5.030179 5.360854 5.352764 5.747548 23 H 3.389856 4.314145 4.162132 4.619571 5.273481 24 H 2.642391 3.512945 3.238470 4.196904 4.270582 25 O 2.666399 3.113878 3.805305 2.576955 3.894910 26 H 4.163425 4.381246 4.056835 4.239662 5.466447 27 H 6.516177 6.823572 6.516141 6.560628 7.912408 28 H 7.593860 8.159281 8.138376 7.773552 9.222380 29 H 8.163165 8.856414 9.130193 8.346264 9.818305 30 H 7.603032 8.558712 8.884138 8.229085 9.483231 31 H 7.221011 8.012327 8.473194 7.503860 8.874842 16 17 18 19 20 16 H 0.000000 17 H 1.765589 0.000000 18 C 3.163812 2.460579 0.000000 19 C 3.419752 2.895447 1.523619 0.000000 20 H 4.448733 3.669299 2.163774 1.089864 0.000000 21 H 2.953917 2.403366 2.170192 1.090105 1.766480 22 H 3.629454 3.610169 2.155953 1.090648 1.768863 23 H 4.056609 3.499441 1.085007 2.147277 2.499563 24 H 3.526175 2.280709 1.091143 2.164042 2.489535 25 O 2.440596 3.695590 3.574047 4.173268 5.218417 26 H 4.875409 4.697360 3.004097 4.325676 4.817460 27 H 7.097260 7.034413 4.962190 5.940028 6.184109 28 H 7.867487 8.202819 6.088103 6.600634 6.874504 29 H 8.101023 8.880503 7.080930 7.243405 7.678555 30 H 7.484729 8.171397 6.314031 6.146078 6.478891 31 H 6.957066 7.967186 6.497656 6.474697 7.063910 21 22 23 24 25 21 H 0.000000 22 H 1.766564 0.000000 23 H 3.059916 2.473760 0.000000 24 H 2.539810 3.063658 1.750776 0.000000 25 O 4.308168 3.904064 3.881208 4.327066 0.000000 26 H 5.097577 4.420529 2.320722 3.398125 3.732212 27 H 6.908849 5.758723 3.972720 5.462624 5.541269 28 H 7.569873 6.019667 5.172547 6.890630 5.993371 29 H 8.042335 6.376847 6.415799 8.073859 6.063359 30 H 6.928938 5.188586 5.730294 7.348195 5.837839 31 H 7.098971 5.514462 6.076812 7.561834 5.014210 26 27 28 29 30 26 H 0.000000 27 H 2.475726 0.000000 28 H 4.280570 2.464323 0.000000 29 H 5.871085 4.741305 2.487473 0.000000 30 H 5.852876 5.090649 3.112842 1.759708 0.000000 31 H 5.868731 5.478911 3.704774 1.767050 1.760635 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 -4.029836 -0.340050 -1.379216 2 6 0 -2.927912 -0.191433 -0.367163 3 6 0 -3.203041 0.231212 0.930519 4 6 0 -2.186409 0.380497 1.862372 5 6 0 -0.870982 0.128499 1.504342 6 6 0 -0.579335 -0.289847 0.211243 7 6 0 -1.607629 -0.464577 -0.706203 8 1 0 -1.364190 -0.839012 -1.693073 9 6 0 0.808737 -0.684346 -0.205963 10 7 0 1.836137 0.176548 0.056319 11 6 0 3.173039 -0.285540 -0.323545 12 6 0 3.728948 -1.288779 0.675031 13 1 0 3.796547 -0.844536 1.668188 14 1 0 3.082532 -2.162576 0.721493 15 1 0 4.725000 -1.611636 0.372621 16 1 0 3.128282 -0.734509 -1.316613 17 1 0 3.816809 0.591955 -0.376544 18 6 0 1.656844 1.617828 0.203615 19 6 0 1.636142 2.337421 -1.139208 20 1 0 1.556562 3.415053 -0.997153 21 1 0 2.543015 2.134144 -1.708936 22 1 0 0.781414 2.003277 -1.728530 23 1 0 0.733109 1.814910 0.737575 24 1 0 2.473024 1.988526 0.825730 25 8 0 0.994257 -1.766378 -0.735500 26 1 0 -0.074324 0.231816 2.230096 27 1 0 -2.421453 0.686989 2.872765 28 1 0 -4.228278 0.432659 1.216387 29 1 0 -4.961674 -0.642536 -0.903426 30 1 0 -4.212899 0.606254 -1.891573 31 1 0 -3.771891 -1.080902 -2.134165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2510873 0.3893326 0.3776155 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 893.5982034280 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= 2.63D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000291 -0.000006 0.000078 Ang= 0.03 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) = -597.458991662 A.U. after 7 cycles NFock= 7 Conv=0.54D-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 -0.000006640 -0.000010868 0.000006373 2 6 0.000016801 0.000004703 -0.000002078 3 6 -0.000021172 -0.000002403 -0.000016639 4 6 -0.000018550 0.000000390 0.000002672 5 6 0.000020297 0.000007225 0.000001750 6 6 -0.000029391 0.000002337 -0.000042644 7 6 -0.000005230 -0.000002889 0.000021941 8 1 0.000001770 -0.000006408 -0.000001015 9 6 0.000015659 -0.000006384 0.000012192 10 7 0.000010817 -0.000005594 -0.000001377 11 6 -0.000006126 -0.000002542 -0.000002241 12 6 0.000014278 0.000005381 0.000000267 13 1 -0.000000751 0.000005414 -0.000002713 14 1 -0.000001260 -0.000003389 -0.000001702 15 1 0.000001944 -0.000002470 0.000001300 16 1 0.000013488 -0.000001337 0.000012403 17 1 0.000002319 0.000002606 0.000012286 18 6 -0.000007446 0.000000919 0.000006019 19 6 0.000012225 0.000012963 0.000014039 20 1 0.000003777 0.000002015 0.000007321 21 1 0.000012754 -0.000001363 0.000007532 22 1 0.000002052 -0.000009133 0.000010414 23 1 -0.000002177 0.000003704 -0.000001041 24 1 0.000008376 0.000000279 0.000005030 25 8 0.000004207 0.000010025 -0.000013304 26 1 -0.000005794 0.000005043 -0.000007814 27 1 -0.000002700 0.000008874 -0.000008997 28 1 -0.000008768 0.000001670 -0.000006855 29 1 -0.000012057 -0.000007780 -0.000006314 30 1 -0.000007147 -0.000003188 -0.000003225 31 1 -0.000005554 -0.000007801 -0.000003579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042644 RMS 0.000009884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026205 RMS 0.000006233 Search for a local minimum. Step number 25 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 3 2 4 5 6 8 9 10 11 12 13 14 15 7 16 19 20 21 22 23 24 25 DE= 7.22D-08 DEPred=-1.80D-07 R=-4.02D-01 Trust test=-4.02D-01 RLast= 1.08D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 0 0 -1 -1 0 0 -1 -1 1 -1 -1 -1 -1 1 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00143 0.00303 0.00343 0.00375 0.00563 Eigenvalues --- 0.00666 0.00999 0.01525 0.01771 0.02073 Eigenvalues --- 0.02098 0.02102 0.02131 0.02171 0.02176 Eigenvalues --- 0.02360 0.02929 0.04441 0.04797 0.05146 Eigenvalues --- 0.05372 0.05471 0.05530 0.05666 0.05691 Eigenvalues --- 0.05807 0.07095 0.07264 0.09426 0.09750 Eigenvalues --- 0.12318 0.13101 0.14733 0.15826 0.15881 Eigenvalues --- 0.15989 0.15995 0.15998 0.16018 0.16037 Eigenvalues --- 0.16065 0.16102 0.16224 0.16451 0.16755 Eigenvalues --- 0.21706 0.22028 0.22644 0.23393 0.23498 Eigenvalues --- 0.23995 0.24897 0.25737 0.26746 0.27961 Eigenvalues --- 0.29688 0.29706 0.31448 0.32144 0.33583 Eigenvalues --- 0.33896 0.34063 0.34071 0.34120 0.34166 Eigenvalues --- 0.34200 0.34220 0.34267 0.34345 0.34386 Eigenvalues --- 0.34657 0.35073 0.35099 0.35207 0.35296 Eigenvalues --- 0.35598 0.36251 0.38903 0.41843 0.42092 Eigenvalues --- 0.44024 0.45941 0.46902 0.47886 0.52619 Eigenvalues --- 0.56571 0.91754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.10374549D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05569 0.00407 -0.07872 0.02368 -0.00472 Iteration 1 RMS(Cart)= 0.00040053 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84124 -0.00001 0.00000 -0.00004 -0.00004 2.84120 R2 2.05815 0.00000 0.00000 -0.00001 -0.00001 2.05814 R3 2.06276 0.00000 0.00000 -0.00001 -0.00001 2.06275 R4 2.05741 0.00000 0.00000 -0.00001 -0.00001 2.05741 R5 2.63093 -0.00002 0.00001 -0.00006 -0.00005 2.63089 R6 2.62713 0.00000 -0.00001 0.00001 0.00000 2.62713 R7 2.62133 0.00000 -0.00001 0.00000 -0.00001 2.62132 R8 2.04703 0.00000 0.00000 -0.00001 -0.00001 2.04702 R9 2.61987 -0.00002 0.00000 -0.00005 -0.00004 2.61983 R10 2.04412 0.00000 0.00000 0.00000 0.00000 2.04411 R11 2.62677 0.00000 0.00000 0.00001 0.00000 2.62678 R12 2.04585 0.00000 0.00000 -0.00001 -0.00001 2.04584 R13 2.62504 -0.00003 0.00000 -0.00006 -0.00006 2.62498 R14 2.83864 -0.00002 0.00000 -0.00007 -0.00007 2.83857 R15 2.04700 -0.00001 0.00000 -0.00002 -0.00002 2.04698 R16 2.58104 0.00001 -0.00002 0.00001 -0.00001 2.58103 R17 2.30331 0.00001 0.00001 0.00002 0.00002 2.30334 R18 2.76774 0.00000 -0.00001 0.00000 -0.00001 2.76773 R19 2.75870 -0.00001 -0.00002 -0.00001 -0.00003 2.75867 R20 2.87380 -0.00001 0.00000 -0.00002 -0.00002 2.87378 R21 2.06124 -0.00001 0.00000 -0.00004 -0.00004 2.06120 R22 2.05906 0.00000 0.00000 0.00001 0.00001 2.05907 R23 2.05996 -0.00001 0.00000 -0.00002 -0.00002 2.05994 R24 2.05584 0.00000 0.00000 -0.00002 -0.00002 2.05582 R25 2.05955 0.00000 0.00000 0.00000 0.00000 2.05955 R26 2.87922 -0.00002 0.00000 -0.00006 -0.00006 2.87916 R27 2.05037 -0.00001 0.00000 -0.00002 -0.00002 2.05034 R28 2.06196 0.00000 0.00001 0.00001 0.00002 2.06198 R29 2.05955 0.00000 0.00000 -0.00001 -0.00001 2.05954 R30 2.06000 -0.00001 0.00000 -0.00002 -0.00002 2.05998 R31 2.06103 -0.00001 0.00000 -0.00002 -0.00002 2.06100 A1 1.93955 0.00000 0.00000 0.00001 0.00001 1.93956 A2 1.93175 0.00000 0.00000 0.00004 0.00004 1.93180 A3 1.93947 0.00000 0.00000 0.00000 0.00000 1.93947 A4 1.87794 0.00000 0.00000 -0.00001 0.00000 1.87794 A5 1.89298 0.00000 0.00000 -0.00003 -0.00003 1.89295 A6 1.87987 0.00000 -0.00001 -0.00002 -0.00002 1.87984 A7 2.10899 0.00000 0.00000 0.00001 0.00001 2.10900 A8 2.10883 0.00000 0.00000 -0.00002 -0.00002 2.10881 A9 2.06535 0.00000 0.00000 0.00000 0.00001 2.06535 A10 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A11 2.08228 0.00000 0.00000 -0.00001 -0.00002 2.08226 A12 2.09019 0.00000 0.00000 0.00001 0.00001 2.09020 A13 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A14 2.09293 0.00000 0.00000 0.00000 0.00000 2.09294 A15 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A16 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A17 2.10335 0.00001 -0.00001 0.00006 0.00005 2.10340 A18 2.09203 -0.00001 0.00000 -0.00005 -0.00005 2.09199 A19 2.09087 0.00000 0.00000 0.00001 0.00001 2.09087 A20 2.13092 -0.00003 0.00001 -0.00013 -0.00012 2.13081 A21 2.05734 0.00002 -0.00001 0.00012 0.00011 2.05744 A22 2.11441 0.00000 0.00000 -0.00001 -0.00001 2.11440 A23 2.09847 0.00000 0.00001 -0.00003 -0.00002 2.09845 A24 2.07011 0.00000 0.00000 0.00004 0.00003 2.07014 A25 2.06716 0.00000 0.00001 0.00001 0.00003 2.06718 A26 2.08800 -0.00002 0.00000 -0.00007 -0.00007 2.08793 A27 2.12761 0.00002 -0.00001 0.00006 0.00005 2.12766 A28 2.02412 0.00000 0.00002 0.00006 0.00009 2.02420 A29 2.15231 0.00001 0.00006 0.00010 0.00016 2.15246 A30 2.03730 -0.00001 0.00000 0.00002 0.00001 2.03731 A31 1.95142 0.00000 0.00001 0.00000 0.00002 1.95144 A32 1.90555 0.00000 0.00000 -0.00003 -0.00003 1.90552 A33 1.87322 0.00001 -0.00001 0.00004 0.00002 1.87325 A34 1.91908 0.00000 0.00002 -0.00002 0.00000 1.91908 A35 1.92542 0.00000 -0.00002 -0.00003 -0.00004 1.92538 A36 1.88751 0.00000 0.00000 0.00003 0.00003 1.88754 A37 1.93058 0.00000 0.00000 0.00001 0.00002 1.93059 A38 1.91846 0.00000 0.00001 -0.00002 -0.00001 1.91846 A39 1.92550 -0.00001 -0.00002 -0.00006 -0.00007 1.92543 A40 1.90208 0.00000 0.00001 0.00005 0.00006 1.90214 A41 1.89321 0.00000 -0.00001 -0.00001 -0.00001 1.89319 A42 1.89331 0.00000 0.00000 0.00002 0.00002 1.89333 A43 1.95954 0.00000 -0.00001 0.00005 0.00005 1.95959 A44 1.91086 0.00000 -0.00003 -0.00003 -0.00006 1.91080 A45 1.87662 0.00000 0.00004 0.00004 0.00008 1.87669 A46 1.91386 0.00000 -0.00002 -0.00002 -0.00003 1.91382 A47 1.93072 0.00000 0.00001 -0.00004 -0.00004 1.93069 A48 1.86976 0.00000 0.00001 0.00000 0.00001 1.86976 A49 1.93169 0.00000 -0.00001 0.00000 -0.00001 1.93168 A50 1.94040 0.00000 0.00002 -0.00001 0.00001 1.94041 A51 1.92003 0.00001 0.00001 0.00006 0.00007 1.92010 A52 1.88941 0.00000 -0.00001 -0.00003 -0.00004 1.88937 A53 1.89245 0.00000 0.00000 -0.00003 -0.00003 1.89242 A54 1.88854 0.00000 0.00000 0.00000 -0.00001 1.88854 D1 -0.56438 0.00000 0.00003 0.00020 0.00024 -0.56414 D2 2.58432 0.00000 0.00002 0.00031 0.00033 2.58464 D3 1.52118 0.00000 0.00004 0.00023 0.00027 1.52145 D4 -1.61332 0.00000 0.00002 0.00034 0.00036 -1.61295 D5 -2.67408 0.00000 0.00004 0.00023 0.00027 -2.67382 D6 0.47461 0.00000 0.00002 0.00034 0.00036 0.47497 D7 -3.13143 0.00000 -0.00001 0.00001 0.00000 -3.13143 D8 0.02443 0.00000 -0.00002 0.00008 0.00006 0.02449 D9 0.00324 0.00000 0.00001 -0.00010 -0.00009 0.00315 D10 -3.12408 0.00000 0.00000 -0.00003 -0.00003 -3.12411 D11 3.10642 0.00000 0.00001 -0.00007 -0.00006 3.10636 D12 -0.05629 0.00000 0.00003 -0.00002 0.00001 -0.05628 D13 -0.02825 0.00000 0.00000 0.00003 0.00003 -0.02822 D14 3.09223 0.00000 0.00001 0.00009 0.00010 3.09233 D15 0.01749 0.00000 -0.00001 0.00006 0.00005 0.01754 D16 -3.11599 0.00000 -0.00002 0.00009 0.00006 -3.11593 D17 -3.13844 0.00000 0.00001 -0.00001 -0.00001 -3.13845 D18 0.01126 0.00000 -0.00001 0.00002 0.00000 0.01127 D19 -0.01342 0.00000 0.00000 0.00005 0.00005 -0.01337 D20 -3.12889 0.00000 -0.00002 -0.00004 -0.00006 -3.12895 D21 3.12006 0.00000 0.00002 0.00002 0.00003 3.12009 D22 0.00459 0.00000 0.00000 -0.00007 -0.00007 0.00452 D23 -0.01118 0.00000 0.00000 -0.00011 -0.00010 -0.01128 D24 -3.05401 0.00000 -0.00002 -0.00006 -0.00009 -3.05410 D25 3.10446 0.00000 0.00003 -0.00002 0.00000 3.10446 D26 0.06163 0.00000 0.00000 0.00002 0.00002 0.06165 D27 0.03247 0.00000 0.00000 0.00007 0.00007 0.03254 D28 -3.08834 0.00000 -0.00002 0.00002 0.00000 -3.08834 D29 3.07943 0.00000 0.00002 0.00001 0.00003 3.07946 D30 -0.04139 0.00000 0.00001 -0.00004 -0.00003 -0.04142 D31 -0.89921 0.00000 -0.00008 -0.00018 -0.00025 -0.89946 D32 2.21216 0.00000 -0.00009 -0.00021 -0.00030 2.21186 D33 2.33933 0.00000 -0.00010 -0.00013 -0.00023 2.33910 D34 -0.83248 0.00000 -0.00012 -0.00016 -0.00028 -0.83276 D35 3.09938 0.00000 -0.00008 -0.00008 -0.00016 3.09922 D36 -0.44767 0.00000 0.00013 0.00041 0.00054 -0.44713 D37 -0.01127 0.00000 -0.00006 -0.00005 -0.00011 -0.01138 D38 2.72487 0.00000 0.00015 0.00044 0.00059 2.72546 D39 -1.35656 0.00000 -0.00002 -0.00002 -0.00004 -1.35660 D40 0.77093 0.00000 0.00001 -0.00006 -0.00005 0.77088 D41 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 D42 2.16300 0.00000 -0.00023 -0.00049 -0.00072 2.16228 D43 -1.99269 0.00000 -0.00020 -0.00053 -0.00073 -1.99343 D44 0.04929 0.00000 -0.00021 -0.00049 -0.00070 0.04860 D45 -1.45418 0.00000 -0.00039 -0.00041 -0.00079 -1.45498 D46 0.67580 0.00000 -0.00043 -0.00042 -0.00085 0.67495 D47 2.70144 0.00000 -0.00041 -0.00042 -0.00083 2.70061 D48 1.27915 0.00000 -0.00016 0.00009 -0.00007 1.27907 D49 -2.87406 0.00000 -0.00021 0.00008 -0.00013 -2.87418 D50 -0.84841 0.00000 -0.00019 0.00008 -0.00011 -0.84852 D51 -1.04112 0.00000 0.00005 0.00002 0.00007 -1.04105 D52 1.06015 0.00000 0.00007 0.00008 0.00014 1.06030 D53 -3.13587 0.00000 0.00006 0.00006 0.00012 -3.13575 D54 3.12237 0.00000 0.00003 0.00007 0.00009 3.12247 D55 -1.05954 0.00000 0.00005 0.00012 0.00017 -1.05937 D56 1.02762 0.00000 0.00004 0.00010 0.00014 1.02776 D57 1.04205 0.00000 0.00003 0.00005 0.00008 1.04213 D58 -3.13987 0.00000 0.00005 0.00011 0.00016 -3.13971 D59 -1.05270 0.00000 0.00004 0.00009 0.00013 -1.05257 D60 -3.08707 0.00000 -0.00002 0.00012 0.00010 -3.08697 D61 -0.98657 0.00000 -0.00003 0.00008 0.00005 -0.98652 D62 1.10512 0.00000 -0.00002 0.00011 0.00010 1.10522 D63 1.06784 0.00000 0.00003 0.00013 0.00017 1.06801 D64 -3.11484 0.00000 0.00002 0.00009 0.00012 -3.11473 D65 -1.02315 0.00000 0.00004 0.00013 0.00016 -1.02299 D66 -0.99064 0.00000 0.00003 0.00017 0.00020 -0.99044 D67 1.10986 0.00000 0.00002 0.00013 0.00015 1.11001 D68 -3.08163 0.00000 0.00003 0.00017 0.00020 -3.08144 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001524 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-1.663164D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5035 -DE/DX = 0.0 ! ! R2 R(1,29) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0887 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3922 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3902 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3871 -DE/DX = 0.0 ! ! R8 R(3,28) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3864 -DE/DX = 0.0 ! ! R10 R(4,27) 1.0817 -DE/DX = 0.0 ! ! R11 R(5,6) 1.39 -DE/DX = 0.0 ! ! R12 R(5,26) 1.0826 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3891 -DE/DX = 0.0 ! ! R14 R(6,9) 1.5021 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0832 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3658 -DE/DX = 0.0 ! ! R17 R(9,25) 1.2189 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4646 -DE/DX = 0.0 ! ! R19 R(10,18) 1.4598 -DE/DX = 0.0 ! ! R20 R(11,12) 1.5207 -DE/DX = 0.0 ! ! R21 R(11,16) 1.0908 -DE/DX = 0.0 ! ! R22 R(11,17) 1.0896 -DE/DX = 0.0 ! ! R23 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R24 R(12,14) 1.0879 -DE/DX = 0.0 ! ! R25 R(12,15) 1.0899 -DE/DX = 0.0 ! ! R26 R(18,19) 1.5236 -DE/DX = 0.0 ! ! R27 R(18,23) 1.085 -DE/DX = 0.0 ! ! R28 R(18,24) 1.0911 -DE/DX = 0.0 ! ! R29 R(19,20) 1.0899 -DE/DX = 0.0 ! ! R30 R(19,21) 1.0901 -DE/DX = 0.0 ! ! R31 R(19,22) 1.0906 -DE/DX = 0.0 ! ! A1 A(2,1,29) 111.1278 -DE/DX = 0.0 ! ! A2 A(2,1,30) 110.6812 -DE/DX = 0.0 ! ! A3 A(2,1,31) 111.1234 -DE/DX = 0.0 ! ! A4 A(29,1,30) 107.598 -DE/DX = 0.0 ! ! A5 A(29,1,31) 108.4599 -DE/DX = 0.0 ! ! A6 A(30,1,31) 107.7085 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8361 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.8271 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.3356 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9302 -DE/DX = 0.0 ! ! A11 A(2,3,28) 119.3057 -DE/DX = 0.0 ! ! A12 A(4,3,28) 119.7591 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1549 -DE/DX = 0.0 ! ! A14 A(3,4,27) 119.9162 -DE/DX = 0.0 ! ! A15 A(5,4,27) 119.9272 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6054 -DE/DX = 0.0 ! ! A17 A(4,5,26) 120.5131 -DE/DX = 0.0 ! ! A18 A(6,5,26) 119.8646 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.7979 -DE/DX = 0.0 ! ! A20 A(5,6,9) 122.0929 -DE/DX = 0.0 ! ! A21 A(7,6,9) 117.8767 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.1469 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.2337 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.6087 -DE/DX = 0.0 ! ! A25 A(6,9,10) 118.4393 -DE/DX = 0.0 ! ! A26 A(6,9,25) 119.6339 -DE/DX = 0.0 ! ! A27 A(10,9,25) 121.9033 -DE/DX = 0.0 ! ! A28 A(9,10,11) 115.9734 -DE/DX = 0.0 ! ! A29 A(9,10,18) 123.3181 -DE/DX = 0.0 ! ! A30 A(11,10,18) 116.7285 -DE/DX = 0.0 ! ! A31 A(10,11,12) 111.8083 -DE/DX = 0.0 ! ! A32 A(10,11,16) 109.18 -DE/DX = 0.0 ! ! A33 A(10,11,17) 107.3278 -DE/DX = 0.0 ! ! A34 A(12,11,16) 109.955 -DE/DX = 0.0 ! ! A35 A(12,11,17) 110.3186 -DE/DX = 0.0 ! ! A36 A(16,11,17) 108.1462 -DE/DX = 0.0 ! ! A37 A(11,12,13) 110.6139 -DE/DX = 0.0 ! ! A38 A(11,12,14) 109.9199 -DE/DX = 0.0 ! ! A39 A(11,12,15) 110.323 -DE/DX = 0.0 ! ! A40 A(13,12,14) 108.9814 -DE/DX = 0.0 ! ! A41 A(13,12,15) 108.4727 -DE/DX = 0.0 ! ! A42 A(14,12,15) 108.4789 -DE/DX = 0.0 ! ! A43 A(10,18,19) 112.2736 -DE/DX = 0.0 ! ! A44 A(10,18,23) 109.4843 -DE/DX = 0.0 ! ! A45 A(10,18,24) 107.5222 -DE/DX = 0.0 ! ! A46 A(19,18,23) 109.6561 -DE/DX = 0.0 ! ! A47 A(19,18,24) 110.6222 -DE/DX = 0.0 ! ! A48 A(23,18,24) 107.1293 -DE/DX = 0.0 ! ! A49 A(18,19,20) 110.6775 -DE/DX = 0.0 ! ! A50 A(18,19,21) 111.1767 -DE/DX = 0.0 ! ! A51 A(18,19,22) 110.0094 -DE/DX = 0.0 ! ! A52 A(20,19,21) 108.255 -DE/DX = 0.0 ! ! A53 A(20,19,22) 108.4295 -DE/DX = 0.0 ! ! A54 A(21,19,22) 108.2056 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -32.3364 -DE/DX = 0.0 ! ! D2 D(29,1,2,7) 148.0704 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 87.157 -DE/DX = 0.0 ! ! D4 D(30,1,2,7) -92.4362 -DE/DX = 0.0 ! ! D5 D(31,1,2,3) -153.2138 -DE/DX = 0.0 ! ! D6 D(31,1,2,7) 27.193 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.4176 -DE/DX = 0.0 ! ! D8 D(1,2,3,28) 1.4 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.1855 -DE/DX = 0.0 ! ! D10 D(7,2,3,28) -178.9968 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 177.9847 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -3.2251 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -1.6184 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 177.1717 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.0018 -DE/DX = 0.0 ! ! D16 D(2,3,4,27) -178.5333 -DE/DX = 0.0 ! ! D17 D(28,3,4,5) -179.8195 -DE/DX = 0.0 ! ! D18 D(28,3,4,27) 0.6454 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.7689 -DE/DX = 0.0 ! ! D20 D(3,4,5,26) -179.2721 -DE/DX = 0.0 ! ! D21 D(27,4,5,6) 178.7663 -DE/DX = 0.0 ! ! D22 D(27,4,5,26) 0.263 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.6405 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -174.9821 -DE/DX = 0.0 ! ! D25 D(26,5,6,7) 177.8725 -DE/DX = 0.0 ! ! D26 D(26,5,6,9) 3.531 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 1.8604 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -176.9489 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) 176.4381 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) -2.3713 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -51.5208 -DE/DX = 0.0 ! ! D32 D(5,6,9,25) 126.7476 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 134.0338 -DE/DX = 0.0 ! ! D34 D(7,6,9,25) -47.6978 -DE/DX = 0.0 ! ! D35 D(6,9,10,11) 177.5812 -DE/DX = 0.0 ! ! D36 D(6,9,10,18) -25.6494 -DE/DX = 0.0 ! ! D37 D(25,9,10,11) -0.6459 -DE/DX = 0.0 ! ! D38 D(25,9,10,18) 156.1235 -DE/DX = 0.0 ! ! D39 D(9,10,11,12) -77.7252 -DE/DX = 0.0 ! ! D40 D(9,10,11,16) 44.171 -DE/DX = 0.0 ! ! D41 D(9,10,11,17) 161.1684 -DE/DX = 0.0 ! ! D42 D(18,10,11,12) 123.9308 -DE/DX = 0.0 ! ! D43 D(18,10,11,16) -114.173 -DE/DX = 0.0 ! ! D44 D(18,10,11,17) 2.8244 -DE/DX = 0.0 ! ! D45 D(9,10,18,19) -83.3185 -DE/DX = 0.0 ! ! D46 D(9,10,18,23) 38.7204 -DE/DX = 0.0 ! ! D47 D(9,10,18,24) 154.7814 -DE/DX = 0.0 ! ! D48 D(11,10,18,19) 73.2897 -DE/DX = 0.0 ! ! D49 D(11,10,18,23) -164.6714 -DE/DX = 0.0 ! ! D50 D(11,10,18,24) -48.6104 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -59.6515 -DE/DX = 0.0 ! ! D52 D(10,11,12,14) 60.7422 -DE/DX = 0.0 ! ! D53 D(10,11,12,15) -179.6723 -DE/DX = 0.0 ! ! D54 D(16,11,12,13) 178.8988 -DE/DX = 0.0 ! ! D55 D(16,11,12,14) -60.7074 -DE/DX = 0.0 ! ! D56 D(16,11,12,15) 58.8781 -DE/DX = 0.0 ! ! D57 D(17,11,12,13) 59.7052 -DE/DX = 0.0 ! ! D58 D(17,11,12,14) -179.901 -DE/DX = 0.0 ! ! D59 D(17,11,12,15) -60.3155 -DE/DX = 0.0 ! ! D60 D(10,18,19,20) -176.8761 -DE/DX = 0.0 ! ! D61 D(10,18,19,21) -56.5263 -DE/DX = 0.0 ! ! D62 D(10,18,19,22) 63.3187 -DE/DX = 0.0 ! ! D63 D(23,18,19,20) 61.1828 -DE/DX = 0.0 ! ! D64 D(23,18,19,21) -178.4674 -DE/DX = 0.0 ! ! D65 D(23,18,19,22) -58.6224 -DE/DX = 0.0 ! ! D66 D(24,18,19,20) -56.7595 -DE/DX = 0.0 ! ! D67 D(24,18,19,21) 63.5903 -DE/DX = 0.0 ! ! D68 D(24,18,19,22) -176.5647 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024513 0.024753 0.051697 2 6 0 -0.020468 0.005300 1.555087 3 6 0 1.176864 -0.000799 2.265483 4 6 0 1.182937 -0.030833 3.652292 5 6 0 -0.012377 -0.076294 4.353144 6 6 0 -1.216283 -0.075367 3.658316 7 6 0 -1.212294 -0.015522 2.270501 8 1 0 -2.161370 0.034681 1.750779 9 6 0 -2.542814 -0.011898 4.360255 10 7 0 -2.790880 -0.904237 5.364085 11 6 0 -4.077887 -0.758967 6.047926 12 6 0 -4.062186 0.390698 7.043266 13 1 0 -3.295004 0.231705 7.801182 14 1 0 -3.860022 1.326126 6.525927 15 1 0 -5.027977 0.473231 7.541506 16 1 0 -4.861610 -0.598696 5.306407 17 1 0 -4.281667 -1.699332 6.559231 18 6 0 -2.142274 -2.208863 5.455679 19 6 0 -2.834134 -3.259389 4.595947 20 1 0 -2.363563 -4.233801 4.725901 21 1 0 -3.888098 -3.351409 4.858668 22 1 0 -2.768324 -2.982372 3.543121 23 1 0 -1.103426 -2.118394 5.155928 24 1 0 -2.149114 -2.506156 6.505519 25 8 0 -3.350524 0.845136 4.046057 26 1 0 -0.014740 -0.088062 5.435694 27 1 0 2.122338 -0.011149 4.188216 28 1 0 2.114655 0.031715 1.724277 29 1 0 0.831387 0.575436 -0.336089 30 1 0 0.027741 -0.990005 -0.347113 31 1 0 -0.933348 0.485097 -0.332292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503521 0.000000 3 C 2.518890 1.392230 0.000000 4 C 3.798066 2.418214 1.387147 0.000000 5 C 4.302651 2.799258 2.403814 1.386375 0.000000 6 C 3.799742 2.420754 2.769963 2.399641 1.390027 7 C 2.517050 1.390216 2.389209 2.765269 2.404349 8 H 2.730044 2.150028 3.377867 3.847653 3.376802 9 C 4.990677 3.772465 4.268981 3.792466 2.531267 10 N 6.061128 4.796969 5.114737 4.414102 3.070435 11 C 7.280029 6.101833 6.518751 5.826279 4.457208 12 C 8.082002 6.826721 7.101276 6.260009 4.884239 13 H 8.413884 7.056029 7.120086 6.110169 4.770688 14 H 7.636776 6.418412 6.729215 5.960751 4.635962 15 H 9.018483 7.818652 8.158504 7.345443 5.968574 16 H 7.169252 6.154175 6.787332 6.292465 4.969575 17 H 7.965164 6.790070 7.149605 6.410623 5.072269 18 C 6.219081 4.961774 5.105838 4.364980 3.209345 19 C 6.271345 5.274632 5.669002 5.239363 4.260676 20 H 6.742004 5.789139 6.042068 5.603146 4.790813 21 H 7.030841 6.094235 6.603411 6.180370 5.099328 22 H 5.362960 4.519864 5.107508 4.933150 4.086155 23 H 5.640062 4.318441 4.247188 3.441844 2.450514 24 H 7.250603 5.945193 5.942798 5.036933 3.886205 25 O 5.262156 4.242586 4.937945 4.634075 3.476574 26 H 5.385187 3.881734 3.387886 2.149006 1.082616 27 H 4.660584 3.394887 2.142646 1.081701 2.142068 28 H 2.715439 2.141979 1.083242 2.142254 3.383322 29 H 1.089126 2.151106 2.686928 4.049486 4.808908 30 H 1.091565 2.147399 3.020707 4.271971 4.788413 31 H 1.088736 2.150756 3.381941 4.541118 4.807978 6 7 8 9 10 6 C 0.000000 7 C 1.389110 0.000000 8 H 2.131665 1.083225 0.000000 9 C 1.502143 2.477371 2.637619 0.000000 10 N 2.464961 3.584970 3.786004 1.365826 0.000000 11 C 3.790294 4.799299 4.771623 2.400583 1.464626 12 C 4.446827 5.573704 5.634737 3.109521 2.472392 13 H 4.645289 5.915000 6.158840 3.530596 2.735680 14 H 4.144482 5.188365 5.230228 2.866266 2.732665 15 H 5.468925 6.525474 6.476286 4.065925 3.412211 16 H 4.034661 4.782711 4.509429 2.572227 2.093945 17 H 4.522074 5.536196 5.533866 3.272085 2.069540 18 C 2.939350 3.977558 4.331297 2.487376 1.459839 19 C 3.692505 4.308217 4.404372 3.269039 2.477630 20 H 4.443936 5.014807 5.206935 4.241497 3.416998 21 H 4.394530 4.998667 4.909803 3.634630 2.729099 22 H 3.297390 3.583711 3.561388 3.089057 2.763162 23 H 2.535653 3.572059 4.165335 2.672501 2.089260 24 H 3.858170 5.001626 5.391062 3.313379 2.069029 25 O 2.356408 2.909529 2.709100 1.218861 2.260687 26 H 2.145446 3.384943 4.266343 2.748369 2.894516 27 H 3.381022 3.846742 4.928829 4.668324 5.130302 28 H 3.853196 3.371822 4.276108 5.351850 6.179683 29 H 4.535611 3.364547 3.688364 5.812559 6.913916 30 H 4.292740 3.056012 3.200522 5.451950 6.369440 31 H 4.039693 2.665138 2.459694 4.985717 6.150560 11 12 13 14 15 11 C 0.000000 12 C 1.520749 0.000000 13 H 2.160611 1.090084 0.000000 14 H 2.150247 1.087904 1.772929 0.000000 15 H 2.156794 1.089866 1.768888 1.767187 0.000000 16 H 1.090761 2.152826 3.060674 2.489045 2.484426 17 H 1.089608 2.156546 2.498970 3.054880 2.498374 18 C 2.489890 3.600585 3.575827 4.073356 4.457755 19 C 3.147583 4.562962 4.761687 5.079785 5.236575 20 H 4.094036 5.444400 5.501425 6.032601 6.097777 21 H 2.858515 4.336605 4.674275 4.965870 4.808827 22 H 3.596184 5.030179 5.360854 5.352764 5.747548 23 H 3.389856 4.314145 4.162132 4.619571 5.273481 24 H 2.642391 3.512945 3.238470 4.196904 4.270582 25 O 2.666399 3.113878 3.805305 2.576955 3.894910 26 H 4.163425 4.381246 4.056835 4.239662 5.466447 27 H 6.516177 6.823572 6.516141 6.560628 7.912408 28 H 7.593860 8.159281 8.138376 7.773552 9.222380 29 H 8.163165 8.856414 9.130193 8.346264 9.818305 30 H 7.603032 8.558712 8.884138 8.229085 9.483231 31 H 7.221011 8.012327 8.473194 7.503860 8.874842 16 17 18 19 20 16 H 0.000000 17 H 1.765589 0.000000 18 C 3.163812 2.460579 0.000000 19 C 3.419752 2.895447 1.523619 0.000000 20 H 4.448733 3.669299 2.163774 1.089864 0.000000 21 H 2.953917 2.403366 2.170192 1.090105 1.766480 22 H 3.629454 3.610169 2.155953 1.090648 1.768863 23 H 4.056609 3.499441 1.085007 2.147277 2.499563 24 H 3.526175 2.280709 1.091143 2.164042 2.489535 25 O 2.440596 3.695590 3.574047 4.173268 5.218417 26 H 4.875409 4.697360 3.004097 4.325676 4.817460 27 H 7.097260 7.034413 4.962190 5.940028 6.184109 28 H 7.867487 8.202819 6.088103 6.600634 6.874504 29 H 8.101023 8.880503 7.080930 7.243405 7.678555 30 H 7.484729 8.171397 6.314031 6.146078 6.478891 31 H 6.957066 7.967186 6.497656 6.474697 7.063910 21 22 23 24 25 21 H 0.000000 22 H 1.766564 0.000000 23 H 3.059916 2.473760 0.000000 24 H 2.539810 3.063658 1.750776 0.000000 25 O 4.308168 3.904064 3.881208 4.327066 0.000000 26 H 5.097577 4.420529 2.320722 3.398125 3.732212 27 H 6.908849 5.758723 3.972720 5.462624 5.541269 28 H 7.569873 6.019667 5.172547 6.890630 5.993371 29 H 8.042335 6.376847 6.415799 8.073859 6.063359 30 H 6.928938 5.188586 5.730294 7.348195 5.837839 31 H 7.098971 5.514462 6.076812 7.561834 5.014210 26 27 28 29 30 26 H 0.000000 27 H 2.475726 0.000000 28 H 4.280570 2.464323 0.000000 29 H 5.871085 4.741305 2.487473 0.000000 30 H 5.852876 5.090649 3.112842 1.759708 0.000000 31 H 5.868731 5.478911 3.704774 1.767050 1.760635 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 -4.029836 -0.340050 -1.379216 2 6 0 -2.927912 -0.191433 -0.367163 3 6 0 -3.203041 0.231212 0.930519 4 6 0 -2.186409 0.380497 1.862372 5 6 0 -0.870982 0.128499 1.504342 6 6 0 -0.579335 -0.289847 0.211243 7 6 0 -1.607629 -0.464577 -0.706203 8 1 0 -1.364190 -0.839012 -1.693073 9 6 0 0.808737 -0.684346 -0.205963 10 7 0 1.836137 0.176548 0.056319 11 6 0 3.173039 -0.285540 -0.323545 12 6 0 3.728948 -1.288779 0.675031 13 1 0 3.796547 -0.844536 1.668188 14 1 0 3.082532 -2.162576 0.721493 15 1 0 4.725000 -1.611636 0.372621 16 1 0 3.128282 -0.734509 -1.316613 17 1 0 3.816809 0.591955 -0.376544 18 6 0 1.656844 1.617828 0.203615 19 6 0 1.636142 2.337421 -1.139208 20 1 0 1.556562 3.415053 -0.997153 21 1 0 2.543015 2.134144 -1.708936 22 1 0 0.781414 2.003277 -1.728530 23 1 0 0.733109 1.814910 0.737575 24 1 0 2.473024 1.988526 0.825730 25 8 0 0.994257 -1.766378 -0.735500 26 1 0 -0.074324 0.231816 2.230096 27 1 0 -2.421453 0.686989 2.872765 28 1 0 -4.228278 0.432659 1.216387 29 1 0 -4.961674 -0.642536 -0.903426 30 1 0 -4.212899 0.606254 -1.891573 31 1 0 -3.771891 -1.080902 -2.134165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2510873 0.3893326 0.3776155 ********************************************************************** 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 -- -19.58333 -14.77024 -10.63628 -10.57771 -10.56684 Alpha occ. eigenvalues -- -10.55442 -10.55316 -10.54747 -10.54660 -10.54390 Alpha occ. eigenvalues -- -10.54278 -10.53525 -10.53420 -10.52045 -1.15909 Alpha occ. eigenvalues -- -1.04456 -0.97316 -0.88463 -0.87167 -0.85865 Alpha occ. eigenvalues -- -0.83301 -0.78366 -0.74268 -0.72945 -0.69282 Alpha occ. eigenvalues -- -0.68103 -0.61467 -0.59361 -0.56960 -0.56384 Alpha occ. eigenvalues -- -0.54584 -0.52219 -0.51309 -0.50543 -0.49716 Alpha occ. eigenvalues -- -0.49320 -0.48199 -0.47316 -0.46542 -0.45504 Alpha occ. eigenvalues -- -0.45075 -0.43409 -0.43176 -0.42609 -0.42074 Alpha occ. eigenvalues -- -0.41023 -0.40343 -0.40005 -0.33230 -0.30610 Alpha occ. eigenvalues -- -0.30292 -0.29925 Alpha virt. eigenvalues -- 0.00374 0.01992 0.05808 0.07462 0.07651 Alpha virt. eigenvalues -- 0.08389 0.09321 0.10378 0.10933 0.12303 Alpha virt. eigenvalues -- 0.12751 0.13094 0.13929 0.14144 0.14849 Alpha virt. eigenvalues -- 0.15752 0.16045 0.17295 0.17595 0.17903 Alpha virt. eigenvalues -- 0.18817 0.19551 0.20589 0.21237 0.22911 Alpha virt. eigenvalues -- 0.24668 0.25589 0.26064 0.26583 0.27643 Alpha virt. eigenvalues -- 0.28753 0.28904 0.29375 0.31203 0.31453 Alpha virt. eigenvalues -- 0.32269 0.33081 0.33353 0.34106 0.34564 Alpha virt. eigenvalues -- 0.34858 0.36059 0.36530 0.38195 0.38490 Alpha virt. eigenvalues -- 0.39595 0.40352 0.40964 0.41675 0.42537 Alpha virt. eigenvalues -- 0.42787 0.43586 0.44510 0.44897 0.45522 Alpha virt. eigenvalues -- 0.46566 0.47053 0.47218 0.47381 0.47867 Alpha virt. eigenvalues -- 0.48558 0.48570 0.49175 0.49385 0.50465 Alpha virt. eigenvalues -- 0.50720 0.51279 0.51498 0.51839 0.52420 Alpha virt. eigenvalues -- 0.52816 0.53295 0.53788 0.54293 0.54848 Alpha virt. eigenvalues -- 0.55286 0.55626 0.56200 0.57441 0.59787 Alpha virt. eigenvalues -- 0.60289 0.61116 0.61359 0.62115 0.63028 Alpha virt. eigenvalues -- 0.64387 0.65030 0.66226 0.66985 0.68486 Alpha virt. eigenvalues -- 0.69460 0.70685 0.71013 0.71596 0.72539 Alpha virt. eigenvalues -- 0.73796 0.73981 0.74667 0.75385 0.77621 Alpha virt. eigenvalues -- 0.78408 0.79521 0.80283 0.80496 0.81180 Alpha virt. eigenvalues -- 0.83485 0.83600 0.84018 0.85731 0.85888 Alpha virt. eigenvalues -- 0.88026 0.89403 0.89900 0.90118 0.91020 Alpha virt. eigenvalues -- 0.91746 0.92247 0.92608 0.93922 0.94198 Alpha virt. eigenvalues -- 0.96098 0.97592 0.98662 0.98954 0.99588 Alpha virt. eigenvalues -- 1.00755 1.02025 1.02684 1.02913 1.03693 Alpha virt. eigenvalues -- 1.04429 1.04785 1.05453 1.06278 1.07098 Alpha virt. eigenvalues -- 1.07413 1.08978 1.09534 1.09714 1.11053 Alpha virt. eigenvalues -- 1.11824 1.12068 1.12911 1.13315 1.13899 Alpha virt. eigenvalues -- 1.15510 1.15894 1.16576 1.17698 1.19221 Alpha virt. eigenvalues -- 1.19697 1.20076 1.20920 1.21389 1.22166 Alpha virt. eigenvalues -- 1.23282 1.24205 1.24787 1.25375 1.25928 Alpha virt. eigenvalues -- 1.27302 1.28253 1.28503 1.29664 1.30809 Alpha virt. eigenvalues -- 1.31518 1.32012 1.32927 1.33258 1.33377 Alpha virt. eigenvalues -- 1.34033 1.34507 1.35249 1.35971 1.37007 Alpha virt. eigenvalues -- 1.37710 1.38854 1.40064 1.40353 1.41490 Alpha virt. eigenvalues -- 1.41712 1.43225 1.44021 1.44169 1.44849 Alpha virt. eigenvalues -- 1.46121 1.47055 1.47195 1.48198 1.50234 Alpha virt. eigenvalues -- 1.51585 1.51928 1.52349 1.53030 1.54367 Alpha virt. eigenvalues -- 1.54475 1.56412 1.57311 1.58658 1.59618 Alpha virt. eigenvalues -- 1.60231 1.61199 1.62344 1.63516 1.64058 Alpha virt. eigenvalues -- 1.64604 1.65253 1.67803 1.68865 1.70429 Alpha virt. eigenvalues -- 1.71079 1.76251 1.78969 1.79806 1.81534 Alpha virt. eigenvalues -- 1.86165 1.86749 1.89493 1.95288 1.97890 Alpha virt. eigenvalues -- 2.00602 2.03372 2.03873 2.06619 2.09733 Alpha virt. eigenvalues -- 2.13337 2.14122 2.16275 2.18763 2.19729 Alpha virt. eigenvalues -- 2.22566 2.24531 2.25868 2.26229 2.27828 Alpha virt. eigenvalues -- 2.28857 2.29589 2.30188 2.32263 2.34014 Alpha virt. eigenvalues -- 2.35804 2.36421 2.38502 2.39720 2.40989 Alpha virt. eigenvalues -- 2.42014 2.43570 2.44426 2.45906 2.46141 Alpha virt. eigenvalues -- 2.47385 2.47612 2.49421 2.49795 2.50828 Alpha virt. eigenvalues -- 2.53121 2.53558 2.54384 2.55608 2.56247 Alpha virt. eigenvalues -- 2.56912 2.57557 2.59323 2.60583 2.60818 Alpha virt. eigenvalues -- 2.62704 2.63786 2.65443 2.65993 2.66532 Alpha virt. eigenvalues -- 2.66573 2.67302 2.69281 2.70257 2.70802 Alpha virt. eigenvalues -- 2.73432 2.74494 2.74859 2.75666 2.77015 Alpha virt. eigenvalues -- 2.77026 2.78074 2.79182 2.80057 2.81115 Alpha virt. eigenvalues -- 2.81906 2.82168 2.83260 2.83833 2.84920 Alpha virt. eigenvalues -- 2.85161 2.85819 2.86629 2.87268 2.88226 Alpha virt. eigenvalues -- 2.89067 2.91216 2.91635 2.92441 2.92858 Alpha virt. eigenvalues -- 2.94178 2.94923 2.95716 2.96306 2.97257 Alpha virt. eigenvalues -- 2.97764 2.97882 2.99158 2.99859 3.00257 Alpha virt. eigenvalues -- 3.01204 3.01656 3.02230 3.03225 3.03931 Alpha virt. eigenvalues -- 3.04487 3.05223 3.06030 3.06292 3.07053 Alpha virt. eigenvalues -- 3.07484 3.07710 3.08033 3.09331 3.10064 Alpha virt. eigenvalues -- 3.11109 3.11282 3.11825 3.12387 3.12792 Alpha virt. eigenvalues -- 3.13249 3.14225 3.14855 3.15220 3.16076 Alpha virt. eigenvalues -- 3.17840 3.18018 3.19295 3.19434 3.20960 Alpha virt. eigenvalues -- 3.21673 3.22619 3.23690 3.23720 3.24818 Alpha virt. eigenvalues -- 3.26046 3.27050 3.27698 3.28833 3.29791 Alpha virt. eigenvalues -- 3.29984 3.31387 3.31937 3.32243 3.33287 Alpha virt. eigenvalues -- 3.34116 3.34309 3.34966 3.35858 3.37309 Alpha virt. eigenvalues -- 3.37714 3.38015 3.38781 3.40079 3.40703 Alpha virt. eigenvalues -- 3.40885 3.41739 3.42170 3.44278 3.44609 Alpha virt. eigenvalues -- 3.44651 3.45347 3.45732 3.47114 3.47692 Alpha virt. eigenvalues -- 3.47913 3.49184 3.50190 3.51053 3.51553 Alpha virt. eigenvalues -- 3.53132 3.55050 3.55428 3.56217 3.57045 Alpha virt. eigenvalues -- 3.57539 3.58145 3.58529 3.59864 3.61983 Alpha virt. eigenvalues -- 3.62305 3.65406 3.65677 3.66694 3.68009 Alpha virt. eigenvalues -- 3.69276 3.70250 3.70609 3.71043 3.71513 Alpha virt. eigenvalues -- 3.73783 3.74744 3.75968 3.76430 3.77142 Alpha virt. eigenvalues -- 3.77757 3.78907 3.79865 3.80674 3.81195 Alpha virt. eigenvalues -- 3.81322 3.82014 3.83323 3.84179 3.84737 Alpha virt. eigenvalues -- 3.85527 3.85793 3.86565 3.86992 3.88321 Alpha virt. eigenvalues -- 3.89836 3.90204 3.91228 3.91714 3.92193 Alpha virt. eigenvalues -- 3.93250 3.93907 3.95066 3.95472 3.95702 Alpha virt. eigenvalues -- 3.96306 3.97556 3.98322 3.99870 4.00337 Alpha virt. eigenvalues -- 4.01984 4.02448 4.03031 4.04040 4.04368 Alpha virt. eigenvalues -- 4.05210 4.06446 4.06961 4.07781 4.08017 Alpha virt. eigenvalues -- 4.09207 4.09609 4.11083 4.11474 4.11772 Alpha virt. eigenvalues -- 4.12567 4.13352 4.13762 4.14587 4.15892 Alpha virt. eigenvalues -- 4.17262 4.18351 4.19716 4.19924 4.21172 Alpha virt. eigenvalues -- 4.22967 4.23805 4.24246 4.24861 4.26333 Alpha virt. eigenvalues -- 4.27456 4.28306 4.29536 4.30192 4.30521 Alpha virt. eigenvalues -- 4.31811 4.32569 4.34365 4.34846 4.35973 Alpha virt. eigenvalues -- 4.37576 4.38015 4.39303 4.40173 4.41053 Alpha virt. eigenvalues -- 4.43177 4.44426 4.45956 4.47281 4.48496 Alpha virt. eigenvalues -- 4.51246 4.51351 4.53870 4.54494 4.56793 Alpha virt. eigenvalues -- 4.60033 4.64949 4.66726 4.68451 4.69456 Alpha virt. eigenvalues -- 4.70184 4.71637 4.72435 4.73160 4.75985 Alpha virt. eigenvalues -- 4.76405 4.79139 4.79574 4.80578 4.80950 Alpha virt. eigenvalues -- 4.82549 4.83517 4.84241 4.84722 4.85507 Alpha virt. eigenvalues -- 4.86409 4.88656 4.89739 4.89937 4.90815 Alpha virt. eigenvalues -- 4.92928 4.94337 4.96259 4.96366 4.97978 Alpha virt. eigenvalues -- 4.98975 5.01569 5.04125 5.04996 5.05160 Alpha virt. eigenvalues -- 5.07048 5.08018 5.10119 5.12003 5.12970 Alpha virt. eigenvalues -- 5.14551 5.16028 5.18580 5.21168 5.21787 Alpha virt. eigenvalues -- 5.22650 5.24318 5.24752 5.25951 5.27847 Alpha virt. eigenvalues -- 5.28668 5.29866 5.30150 5.30269 5.31372 Alpha virt. eigenvalues -- 5.31917 5.32961 5.34038 5.34896 5.36615 Alpha virt. eigenvalues -- 5.37968 5.41856 5.42556 5.43662 5.44356 Alpha virt. eigenvalues -- 5.45620 5.47759 5.50009 5.50522 5.51922 Alpha virt. eigenvalues -- 5.57274 5.59349 5.61717 5.63444 5.69737 Alpha virt. eigenvalues -- 5.72293 5.76182 5.76656 5.78622 5.79854 Alpha virt. eigenvalues -- 5.80925 5.82674 5.83148 5.86929 5.90667 Alpha virt. eigenvalues -- 5.91856 5.94675 5.95275 5.97318 6.01856 Alpha virt. eigenvalues -- 6.03099 6.09072 6.19637 6.28342 6.34896 Alpha virt. eigenvalues -- 6.47493 6.60022 6.61490 6.84559 6.89745 Alpha virt. eigenvalues -- 7.08018 7.15080 8.81045 10.32812 11.76730 Alpha virt. eigenvalues -- 12.27739 12.77721 12.98936 13.03699 13.16796 Alpha virt. eigenvalues -- 13.48102 13.52519 13.59946 13.67646 13.83724 Alpha virt. eigenvalues -- 15.60338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938279 0.321620 -0.060953 0.005756 -0.001142 0.008809 2 C 0.321620 5.067063 0.454389 -0.061983 -0.052061 -0.055406 3 C -0.060953 0.454389 4.962152 0.502746 -0.039061 -0.041780 4 C 0.005756 -0.061983 0.502746 4.900426 0.487446 -0.073850 5 C -0.001142 -0.052061 -0.039061 0.487446 5.051960 0.343920 6 C 0.008809 -0.055406 -0.041780 -0.073850 0.343920 5.380788 7 C -0.062699 0.463570 -0.034679 -0.034037 0.004476 0.360975 8 H -0.006193 -0.049870 0.007556 -0.001511 0.010475 -0.062167 9 C -0.000309 0.004313 0.000135 0.003083 -0.035950 0.328995 10 N 0.000000 -0.000650 0.000195 0.000635 0.016617 -0.095790 11 C 0.000000 0.000031 -0.000004 -0.000010 -0.001680 0.013475 12 C 0.000000 0.000000 0.000000 -0.000009 0.000081 -0.001479 13 H 0.000000 -0.000001 0.000000 0.000006 -0.000007 -0.000090 14 H 0.000000 0.000007 -0.000001 -0.000001 -0.000083 0.001558 15 H 0.000000 0.000000 0.000000 0.000000 0.000010 0.000019 16 H 0.000000 -0.000002 -0.000001 0.000012 0.000137 0.001666 17 H 0.000000 0.000002 0.000000 0.000003 0.000039 0.000132 18 C 0.000009 0.000375 -0.000379 -0.000604 -0.014030 0.010163 19 C -0.000005 -0.000100 0.000046 0.000180 0.002893 -0.007114 20 H 0.000000 0.000003 0.000002 -0.000021 -0.000143 0.000018 21 H 0.000000 0.000005 -0.000001 0.000001 -0.000110 0.000182 22 H -0.000006 -0.000016 0.000004 -0.000212 0.000546 0.003368 23 H 0.000011 0.000360 -0.000297 0.001575 -0.012368 0.017626 24 H 0.000000 -0.000026 0.000015 -0.000203 0.000858 -0.000599 25 O -0.000014 -0.000678 0.000306 -0.000530 0.005328 -0.115029 26 H 0.000053 -0.001597 0.006770 -0.035705 0.429321 -0.073543 27 H -0.000251 0.007633 -0.053499 0.436998 -0.054980 0.009329 28 H -0.005524 -0.062892 0.428851 -0.044058 0.007886 -0.001466 29 H 0.416432 -0.047270 -0.009171 0.000532 0.000031 -0.000460 30 H 0.395453 -0.038306 -0.002449 -0.000463 0.000202 -0.000444 31 H 0.420337 -0.046890 0.005633 -0.000200 -0.000033 0.001184 7 8 9 10 11 12 1 C -0.062699 -0.006193 -0.000309 0.000000 0.000000 0.000000 2 C 0.463570 -0.049870 0.004313 -0.000650 0.000031 0.000000 3 C -0.034679 0.007556 0.000135 0.000195 -0.000004 0.000000 4 C -0.034037 -0.001511 0.003083 0.000635 -0.000010 -0.000009 5 C 0.004476 0.010475 -0.035950 0.016617 -0.001680 0.000081 6 C 0.360975 -0.062167 0.328995 -0.095790 0.013475 -0.001479 7 C 5.036375 0.416206 -0.050314 0.008796 -0.000897 0.000120 8 H 0.416206 0.536018 -0.000197 0.000719 -0.000209 0.000017 9 C -0.050314 -0.000197 4.632578 0.348772 -0.053883 -0.003724 10 N 0.008796 0.000719 0.348772 6.656946 0.259590 -0.032053 11 C -0.000897 -0.000209 -0.053883 0.259590 4.996942 0.316817 12 C 0.000120 0.000017 -0.003724 -0.032053 0.316817 4.948752 13 H 0.000016 0.000002 -0.000268 0.000947 -0.042178 0.398761 14 H -0.000154 -0.000036 0.002892 -0.011231 -0.029074 0.405332 15 H 0.000004 0.000001 0.000449 0.006540 -0.041305 0.401438 16 H 0.000165 0.000189 -0.006571 -0.048011 0.392689 -0.042269 17 H -0.000010 0.000000 0.007208 -0.048224 0.419940 -0.043680 18 C 0.002733 -0.000183 -0.034276 0.282569 -0.032170 0.000241 19 C -0.000537 0.000389 -0.001660 -0.048433 -0.009121 0.000047 20 H -0.000117 -0.000040 0.000306 0.007053 -0.000072 0.000061 21 H 0.000112 0.000001 -0.001712 -0.006127 0.004649 0.000142 22 H 0.000274 0.000203 0.002585 -0.003143 -0.000503 -0.000048 23 H -0.003629 -0.000295 -0.013328 -0.035869 0.007988 -0.000214 24 H -0.000042 -0.000001 0.003451 -0.044832 -0.008795 0.001858 25 O 0.016554 0.013814 0.724879 -0.151167 0.012784 -0.016167 26 H 0.010310 -0.000019 -0.003994 0.010174 -0.000702 0.000152 27 H -0.001043 0.000055 -0.000239 -0.000001 0.000000 0.000000 28 H 0.008442 -0.000219 0.000072 0.000000 0.000000 0.000000 29 H 0.007489 0.000040 0.000017 0.000000 0.000000 0.000000 30 H -0.002108 0.000323 -0.000004 0.000000 0.000000 0.000000 31 H -0.008061 0.001740 -0.000046 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 2 C -0.000001 0.000007 0.000000 -0.000002 0.000002 0.000375 3 C 0.000000 -0.000001 0.000000 -0.000001 0.000000 -0.000379 4 C 0.000006 -0.000001 0.000000 0.000012 0.000003 -0.000604 5 C -0.000007 -0.000083 0.000010 0.000137 0.000039 -0.014030 6 C -0.000090 0.001558 0.000019 0.001666 0.000132 0.010163 7 C 0.000016 -0.000154 0.000004 0.000165 -0.000010 0.002733 8 H 0.000002 -0.000036 0.000001 0.000189 0.000000 -0.000183 9 C -0.000268 0.002892 0.000449 -0.006571 0.007208 -0.034276 10 N 0.000947 -0.011231 0.006540 -0.048011 -0.048224 0.282569 11 C -0.042178 -0.029074 -0.041305 0.392689 0.419940 -0.032170 12 C 0.398761 0.405332 0.401438 -0.042269 -0.043680 0.000241 13 H 0.602625 -0.034863 -0.031791 0.008107 -0.006853 0.000648 14 H -0.034863 0.541274 -0.032997 -0.009678 0.006121 0.000180 15 H -0.031791 -0.032997 0.591770 0.000897 -0.003857 -0.000254 16 H 0.008107 -0.009678 0.000897 0.565768 -0.036324 0.003156 17 H -0.006853 0.006121 -0.003857 -0.036324 0.583500 0.000365 18 C 0.000648 0.000180 -0.000254 0.003156 0.000365 4.999439 19 C 0.000155 -0.000196 0.000084 0.001714 -0.006251 0.318981 20 H -0.000010 0.000007 -0.000007 -0.000260 -0.000182 -0.035801 21 H -0.000014 -0.000016 0.000019 -0.000814 0.000453 -0.035389 22 H -0.000004 0.000015 -0.000004 -0.000116 0.000189 -0.032460 23 H -0.000287 0.000120 0.000007 -0.000852 0.000982 0.417695 24 H 0.000104 0.000160 -0.000321 -0.001063 -0.004386 0.417391 25 O 0.000119 0.011528 -0.000303 0.014315 0.001370 0.002632 26 H 0.000224 -0.000134 0.000013 0.000105 0.000025 -0.002588 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000042 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 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000005 0.000000 0.000000 -0.000006 0.000011 0.000000 2 C -0.000100 0.000003 0.000005 -0.000016 0.000360 -0.000026 3 C 0.000046 0.000002 -0.000001 0.000004 -0.000297 0.000015 4 C 0.000180 -0.000021 0.000001 -0.000212 0.001575 -0.000203 5 C 0.002893 -0.000143 -0.000110 0.000546 -0.012368 0.000858 6 C -0.007114 0.000018 0.000182 0.003368 0.017626 -0.000599 7 C -0.000537 -0.000117 0.000112 0.000274 -0.003629 -0.000042 8 H 0.000389 -0.000040 0.000001 0.000203 -0.000295 -0.000001 9 C -0.001660 0.000306 -0.001712 0.002585 -0.013328 0.003451 10 N -0.048433 0.007053 -0.006127 -0.003143 -0.035869 -0.044832 11 C -0.009121 -0.000072 0.004649 -0.000503 0.007988 -0.008795 12 C 0.000047 0.000061 0.000142 -0.000048 -0.000214 0.001858 13 H 0.000155 -0.000010 -0.000014 -0.000004 -0.000287 0.000104 14 H -0.000196 0.000007 -0.000016 0.000015 0.000120 0.000160 15 H 0.000084 -0.000007 0.000019 -0.000004 0.000007 -0.000321 16 H 0.001714 -0.000260 -0.000814 -0.000116 -0.000852 -0.001063 17 H -0.006251 -0.000182 0.000453 0.000189 0.000982 -0.004386 18 C 0.318981 -0.035801 -0.035389 -0.032460 0.417695 0.417391 19 C 4.981662 0.395565 0.407049 0.392077 -0.052647 -0.057395 20 H 0.395565 0.582336 -0.034509 -0.028327 -0.002174 -0.000445 21 H 0.407049 -0.034509 0.576701 -0.034750 0.006476 -0.006836 22 H 0.392077 -0.028327 -0.034750 0.573470 -0.006656 0.007724 23 H -0.052647 -0.002174 0.006476 -0.006656 0.533268 -0.024550 24 H -0.057395 -0.000445 -0.006836 0.007724 -0.024550 0.574431 25 O 0.000075 -0.000025 0.000034 -0.000427 -0.000072 -0.000426 26 H 0.001003 -0.000079 -0.000014 0.000008 -0.007505 -0.000226 27 H -0.000005 0.000001 0.000000 0.000000 0.000101 0.000002 28 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 29 H 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000000 30 H 0.000004 0.000000 0.000000 -0.000006 0.000006 0.000000 31 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000014 0.000053 -0.000251 -0.005524 0.416432 0.395453 2 C -0.000678 -0.001597 0.007633 -0.062892 -0.047270 -0.038306 3 C 0.000306 0.006770 -0.053499 0.428851 -0.009171 -0.002449 4 C -0.000530 -0.035705 0.436998 -0.044058 0.000532 -0.000463 5 C 0.005328 0.429321 -0.054980 0.007886 0.000031 0.000202 6 C -0.115029 -0.073543 0.009329 -0.001466 -0.000460 -0.000444 7 C 0.016554 0.010310 -0.001043 0.008442 0.007489 -0.002108 8 H 0.013814 -0.000019 0.000055 -0.000219 0.000040 0.000323 9 C 0.724879 -0.003994 -0.000239 0.000072 0.000017 -0.000004 10 N -0.151167 0.010174 -0.000001 0.000000 0.000000 0.000000 11 C 0.012784 -0.000702 0.000000 0.000000 0.000000 0.000000 12 C -0.016167 0.000152 0.000000 0.000000 0.000000 0.000000 13 H 0.000119 0.000224 0.000000 0.000000 0.000000 0.000000 14 H 0.011528 -0.000134 0.000000 0.000000 0.000000 0.000000 15 H -0.000303 0.000013 0.000000 0.000000 0.000000 0.000000 16 H 0.014315 0.000105 0.000000 0.000000 0.000000 0.000000 17 H 0.001370 0.000025 0.000000 0.000000 0.000000 0.000000 18 C 0.002632 -0.002588 0.000042 0.000000 0.000000 -0.000005 19 C 0.000075 0.001003 -0.000005 0.000000 0.000000 0.000004 20 H -0.000025 -0.000079 0.000001 0.000000 0.000000 0.000000 21 H 0.000034 -0.000014 0.000000 0.000000 0.000000 0.000000 22 H -0.000427 0.000008 0.000000 0.000000 0.000001 -0.000006 23 H -0.000072 -0.007505 0.000101 0.000001 -0.000001 0.000006 24 H -0.000426 -0.000226 0.000002 0.000000 0.000000 0.000000 25 O 7.867013 -0.000222 0.000005 0.000000 0.000000 -0.000001 26 H -0.000222 0.540556 -0.007848 -0.000276 -0.000001 -0.000003 27 H 0.000005 -0.007848 0.572493 -0.008799 -0.000027 0.000008 28 H 0.000000 -0.000276 -0.008799 0.571276 0.002102 0.000579 29 H 0.000000 -0.000001 -0.000027 0.002102 0.584707 -0.036416 30 H -0.000001 -0.000003 0.000008 0.000579 -0.036416 0.591112 31 H -0.000033 -0.000004 0.000020 -0.000152 -0.030867 -0.033964 31 1 C 0.420337 2 C -0.046890 3 C 0.005633 4 C -0.000200 5 C -0.000033 6 C 0.001184 7 C -0.008061 8 H 0.001740 9 C -0.000046 10 N 0.000000 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 0.000000 19 C -0.000001 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 O -0.000033 26 H -0.000004 27 H 0.000020 28 H -0.000152 29 H -0.030867 30 H -0.033964 31 H 0.575972 Mulliken charges: 1 1 C -0.369662 2 C 0.098378 3 C -0.126526 4 C -0.086005 5 C -0.150578 6 C 0.047009 7 C -0.138291 8 H 0.133193 9 C 0.146737 10 N -0.074023 11 C -0.204299 12 C -0.334178 13 H 0.104652 14 H 0.149270 15 H 0.109587 16 H 0.157039 17 H 0.129437 18 C -0.268479 19 C -0.318457 20 H 0.116859 21 H 0.124465 22 H 0.126211 23 H 0.174528 24 H 0.144151 25 O -0.385661 26 H 0.135749 27 H 0.100007 28 H 0.104176 29 H 0.112863 30 H 0.126482 31 H 0.115363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014954 2 C 0.098378 3 C -0.022350 4 C 0.014003 5 C -0.014829 6 C 0.047009 7 C -0.005098 9 C 0.146737 10 N -0.074023 11 C 0.082178 12 C 0.029331 18 C 0.050200 19 C 0.049078 25 O -0.385661 Electronic spatial extent (au): = 3339.8969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2559 Y= 3.3872 Z= 0.7246 Tot= 3.4733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.8967 YY= -91.5174 ZZ= -82.6158 XY= 3.4811 XZ= 1.3321 YZ= -0.4386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7799 YY= -8.8408 ZZ= 0.0608 XY= 3.4811 XZ= 1.3321 YZ= -0.4386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2370 YYY= 11.9448 ZZZ= 2.3631 XYY= 6.9391 XXY= 2.7211 XXZ= -4.4825 XZZ= -5.0408 YZZ= 2.4632 YYZ= 1.7487 XYZ= -5.8177 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3046.8149 YYYY= -731.0594 ZZZZ= -605.9911 XXXY= -9.6583 XXXZ= -20.2156 YYYX= 14.2902 YYYZ= -5.5959 ZZZX= -8.3774 ZZZY= 20.9061 XXYY= -670.9339 XXZZ= -630.7972 YYZZ= -232.4767 XXYZ= 15.3810 YYXZ= 12.5354 ZZXY= -3.7430 N-N= 8.935982034280D+02 E-N=-3.175145566645D+03 KE= 5.939453090989D+02 1\1\GINC-COMPUTE-0-12\FOpt\RM062X\CC-pVTZ\C12H17N1O1\ZDANOVSKAIA\25-Ma y-2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\7. O-to-methyl DEET (C12H17ON)\\0,1\C,-0.0245125249,0.0247527672,0.0516973033\C,-0.02 0468016,0.0052998564,1.5550866803\C,1.1768641966,-0.0007990753,2.26548 30298\C,1.1829374399,-0.0308327491,3.6522920088\C,-0.012376721,-0.0762 944624,4.3531440263\C,-1.2162825215,-0.0753669129,3.6583158277\C,-1.21 22942213,-0.01552207,2.270501364\H,-2.1613700816,0.0346806017,1.750779 0442\C,-2.5428143089,-0.0118981122,4.3602545494\N,-2.7908803131,-0.904 2367432,5.3640851097\C,-4.0778874237,-0.758966975,6.0479263455\C,-4.06 21859236,0.3906984641,7.043265828\H,-3.2950035538,0.2317048109,7.80118 16028\H,-3.8600220888,1.3261257439,6.5259267944\H,-5.0279772463,0.4732 307527,7.5415061374\H,-4.8616103344,-0.5986955353,5.3064067643\H,-4.28 16667251,-1.6993322197,6.5592313288\C,-2.1422743766,-2.2088629119,5.45 56791915\C,-2.8341343128,-3.2593892685,4.5959469397\H,-2.3635626489,-4 .233801082,4.7259011782\H,-3.8880978678,-3.3514088036,4.8586679606\H,- 2.7683237056,-2.9823716639,3.5431208765\H,-1.1034260924,-2.1183940066, 5.1559279203\H,-2.1491137747,-2.5061559545,6.5055186835\O,-3.350524476 9,0.8451356307,4.0460567551\H,-0.0147400707,-0.0880624713,5.4356935808 \H,2.1223384746,-0.0111485984,4.1882157634\H,2.1146551661,0.031715279, 1.7242773291\H,0.8313870981,0.5754357613,-0.3360893576\H,0.0277406792, -0.9900048828,-0.3471134468\H,-0.9333479489,0.4850965687,-0.3322917089 \\Version=EM64L-G09RevD.01\State=1-A\HF=-597.4589917\RMSD=5.372e-09\RM SF=9.884e-06\Dipole=0.6583509,-1.1745715,0.2329003\Quadrupole=0.271101 3,-5.0171205,4.7460191,3.9195578,-2.9458961,-1.6635251\PG=C01 [X(C12H1 7N1O1)]\\@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 1 days 18 hours 2 minutes 54.5 seconds. File lengths (MBytes): RWF= 265 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 21:13:49 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-5066/567377/Gau-14243.chk" ------------------------------ 7. O-to-methyl DEET (C12H17ON) ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0245125249,0.0247527672,0.0516973033 C,0,-0.020468016,0.0052998564,1.5550866803 C,0,1.1768641966,-0.0007990753,2.2654830298 C,0,1.1829374399,-0.0308327491,3.6522920088 C,0,-0.012376721,-0.0762944624,4.3531440263 C,0,-1.2162825215,-0.0753669129,3.6583158277 C,0,-1.2122942213,-0.01552207,2.270501364 H,0,-2.1613700816,0.0346806017,1.7507790442 C,0,-2.5428143089,-0.0118981122,4.3602545494 N,0,-2.7908803131,-0.9042367432,5.3640851097 C,0,-4.0778874237,-0.758966975,6.0479263455 C,0,-4.0621859236,0.3906984641,7.043265828 H,0,-3.2950035538,0.2317048109,7.8011816028 H,0,-3.8600220888,1.3261257439,6.5259267944 H,0,-5.0279772463,0.4732307527,7.5415061374 H,0,-4.8616103344,-0.5986955353,5.3064067643 H,0,-4.2816667251,-1.6993322197,6.5592313288 C,0,-2.1422743766,-2.2088629119,5.4556791915 C,0,-2.8341343128,-3.2593892685,4.5959469397 H,0,-2.3635626489,-4.233801082,4.7259011782 H,0,-3.8880978678,-3.3514088036,4.8586679606 H,0,-2.7683237056,-2.9823716639,3.5431208765 H,0,-1.1034260924,-2.1183940066,5.1559279203 H,0,-2.1491137747,-2.5061559545,6.5055186835 O,0,-3.3505244769,0.8451356307,4.0460567551 H,0,-0.0147400707,-0.0880624713,5.4356935808 H,0,2.1223384746,-0.0111485984,4.1882157634 H,0,2.1146551661,0.031715279,1.7242773291 H,0,0.8313870981,0.5754357613,-0.3360893576 H,0,0.0277406792,-0.9900048828,-0.3471134468 H,0,-0.9333479489,0.4850965687,-0.3322917089 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5035 calculate D2E/DX2 analytically ! ! R2 R(1,29) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0887 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3922 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3902 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3871 calculate D2E/DX2 analytically ! ! R8 R(3,28) 1.0832 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3864 calculate D2E/DX2 analytically ! ! R10 R(4,27) 1.0817 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.39 calculate D2E/DX2 analytically ! ! R12 R(5,26) 1.0826 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3891 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.5021 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0832 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3658 calculate D2E/DX2 analytically ! ! R17 R(9,25) 1.2189 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.4646 calculate D2E/DX2 analytically ! ! R19 R(10,18) 1.4598 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.5207 calculate D2E/DX2 analytically ! ! R21 R(11,16) 1.0908 calculate D2E/DX2 analytically ! ! R22 R(11,17) 1.0896 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.0901 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.0879 calculate D2E/DX2 analytically ! ! R25 R(12,15) 1.0899 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.5236 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.085 calculate D2E/DX2 analytically ! ! R28 R(18,24) 1.0911 calculate D2E/DX2 analytically ! ! R29 R(19,20) 1.0899 calculate D2E/DX2 analytically ! ! R30 R(19,21) 1.0901 calculate D2E/DX2 analytically ! ! R31 R(19,22) 1.0906 calculate D2E/DX2 analytically ! ! A1 A(2,1,29) 111.1278 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 110.6812 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 111.1234 calculate D2E/DX2 analytically ! ! A4 A(29,1,30) 107.598 calculate D2E/DX2 analytically ! ! A5 A(29,1,31) 108.4599 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 107.7085 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8361 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.8271 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.3356 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.9302 calculate D2E/DX2 analytically ! ! A11 A(2,3,28) 119.3057 calculate D2E/DX2 analytically ! ! A12 A(4,3,28) 119.7591 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1549 calculate D2E/DX2 analytically ! ! A14 A(3,4,27) 119.9162 calculate D2E/DX2 analytically ! ! A15 A(5,4,27) 119.9272 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6054 calculate D2E/DX2 analytically ! ! A17 A(4,5,26) 120.5131 calculate D2E/DX2 analytically ! ! A18 A(6,5,26) 119.8646 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.7979 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 122.0929 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 117.8767 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.1469 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.2337 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.6087 calculate D2E/DX2 analytically ! ! A25 A(6,9,10) 118.4393 calculate D2E/DX2 analytically ! ! A26 A(6,9,25) 119.6339 calculate D2E/DX2 analytically ! ! A27 A(10,9,25) 121.9033 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 115.9734 calculate D2E/DX2 analytically ! ! A29 A(9,10,18) 123.3181 calculate D2E/DX2 analytically ! ! A30 A(11,10,18) 116.7285 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 111.8083 calculate D2E/DX2 analytically ! ! A32 A(10,11,16) 109.18 calculate D2E/DX2 analytically ! ! A33 A(10,11,17) 107.3278 calculate D2E/DX2 analytically ! ! A34 A(12,11,16) 109.955 calculate D2E/DX2 analytically ! ! A35 A(12,11,17) 110.3186 calculate D2E/DX2 analytically ! ! A36 A(16,11,17) 108.1462 calculate D2E/DX2 analytically ! ! A37 A(11,12,13) 110.6139 calculate D2E/DX2 analytically ! ! A38 A(11,12,14) 109.9199 calculate D2E/DX2 analytically ! ! A39 A(11,12,15) 110.323 calculate D2E/DX2 analytically ! ! A40 A(13,12,14) 108.9814 calculate D2E/DX2 analytically ! ! A41 A(13,12,15) 108.4727 calculate D2E/DX2 analytically ! ! A42 A(14,12,15) 108.4789 calculate D2E/DX2 analytically ! ! A43 A(10,18,19) 112.2736 calculate D2E/DX2 analytically ! ! A44 A(10,18,23) 109.4843 calculate D2E/DX2 analytically ! ! A45 A(10,18,24) 107.5222 calculate D2E/DX2 analytically ! ! A46 A(19,18,23) 109.6561 calculate D2E/DX2 analytically ! ! A47 A(19,18,24) 110.6222 calculate D2E/DX2 analytically ! ! A48 A(23,18,24) 107.1293 calculate D2E/DX2 analytically ! ! A49 A(18,19,20) 110.6775 calculate D2E/DX2 analytically ! ! A50 A(18,19,21) 111.1767 calculate D2E/DX2 analytically ! ! A51 A(18,19,22) 110.0094 calculate D2E/DX2 analytically ! ! A52 A(20,19,21) 108.255 calculate D2E/DX2 analytically ! ! A53 A(20,19,22) 108.4295 calculate D2E/DX2 analytically ! ! A54 A(21,19,22) 108.2056 calculate D2E/DX2 analytically ! ! D1 D(29,1,2,3) -32.3364 calculate D2E/DX2 analytically ! ! D2 D(29,1,2,7) 148.0704 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) 87.157 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,7) -92.4362 calculate D2E/DX2 analytically ! ! D5 D(31,1,2,3) -153.2138 calculate D2E/DX2 analytically ! ! D6 D(31,1,2,7) 27.193 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.4176 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,28) 1.4 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.1855 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,28) -178.9968 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 177.9847 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -3.2251 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -1.6184 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 177.1717 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 1.0018 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,27) -178.5333 calculate D2E/DX2 analytically ! ! D17 D(28,3,4,5) -179.8195 calculate D2E/DX2 analytically ! ! D18 D(28,3,4,27) 0.6454 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.7689 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,26) -179.2721 calculate D2E/DX2 analytically ! ! D21 D(27,4,5,6) 178.7663 calculate D2E/DX2 analytically ! ! D22 D(27,4,5,26) 0.263 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.6405 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -174.9821 calculate D2E/DX2 analytically ! ! D25 D(26,5,6,7) 177.8725 calculate D2E/DX2 analytically ! ! D26 D(26,5,6,9) 3.531 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) 1.8604 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) -176.9489 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) 176.4381 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) -2.3713 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -51.5208 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,25) 126.7476 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 134.0338 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,25) -47.6978 calculate D2E/DX2 analytically ! ! D35 D(6,9,10,11) 177.5812 calculate D2E/DX2 analytically ! ! D36 D(6,9,10,18) -25.6494 calculate D2E/DX2 analytically ! ! D37 D(25,9,10,11) -0.6459 calculate D2E/DX2 analytically ! ! D38 D(25,9,10,18) 156.1235 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,12) -77.7252 calculate D2E/DX2 analytically ! ! D40 D(9,10,11,16) 44.171 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,17) 161.1684 calculate D2E/DX2 analytically ! ! D42 D(18,10,11,12) 123.9308 calculate D2E/DX2 analytically ! ! D43 D(18,10,11,16) -114.173 calculate D2E/DX2 analytically ! ! D44 D(18,10,11,17) 2.8244 calculate D2E/DX2 analytically ! ! D45 D(9,10,18,19) -83.3185 calculate D2E/DX2 analytically ! ! D46 D(9,10,18,23) 38.7204 calculate D2E/DX2 analytically ! ! D47 D(9,10,18,24) 154.7814 calculate D2E/DX2 analytically ! ! D48 D(11,10,18,19) 73.2897 calculate D2E/DX2 analytically ! ! D49 D(11,10,18,23) -164.6714 calculate D2E/DX2 analytically ! ! D50 D(11,10,18,24) -48.6104 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -59.6515 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,14) 60.7422 calculate D2E/DX2 analytically ! ! D53 D(10,11,12,15) -179.6723 calculate D2E/DX2 analytically ! ! D54 D(16,11,12,13) 178.8988 calculate D2E/DX2 analytically ! ! D55 D(16,11,12,14) -60.7074 calculate D2E/DX2 analytically ! ! D56 D(16,11,12,15) 58.8781 calculate D2E/DX2 analytically ! ! D57 D(17,11,12,13) 59.7052 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,14) -179.901 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,15) -60.3155 calculate D2E/DX2 analytically ! ! D60 D(10,18,19,20) -176.8761 calculate D2E/DX2 analytically ! ! D61 D(10,18,19,21) -56.5263 calculate D2E/DX2 analytically ! ! D62 D(10,18,19,22) 63.3187 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,20) 61.1828 calculate D2E/DX2 analytically ! ! D64 D(23,18,19,21) -178.4674 calculate D2E/DX2 analytically ! ! D65 D(23,18,19,22) -58.6224 calculate D2E/DX2 analytically ! ! D66 D(24,18,19,20) -56.7595 calculate D2E/DX2 analytically ! ! D67 D(24,18,19,21) 63.5903 calculate D2E/DX2 analytically ! ! D68 D(24,18,19,22) -176.5647 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 -0.024513 0.024753 0.051697 2 6 0 -0.020468 0.005300 1.555087 3 6 0 1.176864 -0.000799 2.265483 4 6 0 1.182937 -0.030833 3.652292 5 6 0 -0.012377 -0.076294 4.353144 6 6 0 -1.216283 -0.075367 3.658316 7 6 0 -1.212294 -0.015522 2.270501 8 1 0 -2.161370 0.034681 1.750779 9 6 0 -2.542814 -0.011898 4.360255 10 7 0 -2.790880 -0.904237 5.364085 11 6 0 -4.077887 -0.758967 6.047926 12 6 0 -4.062186 0.390698 7.043266 13 1 0 -3.295004 0.231705 7.801182 14 1 0 -3.860022 1.326126 6.525927 15 1 0 -5.027977 0.473231 7.541506 16 1 0 -4.861610 -0.598696 5.306407 17 1 0 -4.281667 -1.699332 6.559231 18 6 0 -2.142274 -2.208863 5.455679 19 6 0 -2.834134 -3.259389 4.595947 20 1 0 -2.363563 -4.233801 4.725901 21 1 0 -3.888098 -3.351409 4.858668 22 1 0 -2.768324 -2.982372 3.543121 23 1 0 -1.103426 -2.118394 5.155928 24 1 0 -2.149114 -2.506156 6.505519 25 8 0 -3.350524 0.845136 4.046057 26 1 0 -0.014740 -0.088062 5.435694 27 1 0 2.122338 -0.011149 4.188216 28 1 0 2.114655 0.031715 1.724277 29 1 0 0.831387 0.575436 -0.336089 30 1 0 0.027741 -0.990005 -0.347113 31 1 0 -0.933348 0.485097 -0.332292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503521 0.000000 3 C 2.518890 1.392230 0.000000 4 C 3.798066 2.418214 1.387147 0.000000 5 C 4.302651 2.799258 2.403814 1.386375 0.000000 6 C 3.799742 2.420754 2.769963 2.399641 1.390027 7 C 2.517050 1.390216 2.389209 2.765269 2.404349 8 H 2.730044 2.150028 3.377867 3.847653 3.376802 9 C 4.990677 3.772465 4.268981 3.792466 2.531267 10 N 6.061128 4.796969 5.114737 4.414102 3.070435 11 C 7.280029 6.101833 6.518751 5.826279 4.457208 12 C 8.082002 6.826721 7.101276 6.260009 4.884239 13 H 8.413884 7.056029 7.120086 6.110169 4.770688 14 H 7.636776 6.418412 6.729215 5.960751 4.635962 15 H 9.018483 7.818652 8.158504 7.345443 5.968574 16 H 7.169252 6.154175 6.787332 6.292465 4.969575 17 H 7.965164 6.790070 7.149605 6.410623 5.072269 18 C 6.219081 4.961774 5.105838 4.364980 3.209345 19 C 6.271345 5.274632 5.669002 5.239363 4.260676 20 H 6.742004 5.789139 6.042068 5.603146 4.790813 21 H 7.030841 6.094235 6.603411 6.180370 5.099328 22 H 5.362960 4.519864 5.107508 4.933150 4.086155 23 H 5.640062 4.318441 4.247188 3.441844 2.450514 24 H 7.250603 5.945193 5.942798 5.036933 3.886205 25 O 5.262156 4.242586 4.937945 4.634075 3.476574 26 H 5.385187 3.881734 3.387886 2.149006 1.082616 27 H 4.660584 3.394887 2.142646 1.081701 2.142068 28 H 2.715439 2.141979 1.083242 2.142254 3.383322 29 H 1.089126 2.151106 2.686928 4.049486 4.808908 30 H 1.091565 2.147399 3.020707 4.271971 4.788413 31 H 1.088736 2.150756 3.381941 4.541118 4.807978 6 7 8 9 10 6 C 0.000000 7 C 1.389110 0.000000 8 H 2.131665 1.083225 0.000000 9 C 1.502143 2.477371 2.637619 0.000000 10 N 2.464961 3.584970 3.786004 1.365826 0.000000 11 C 3.790294 4.799299 4.771623 2.400583 1.464626 12 C 4.446827 5.573704 5.634737 3.109521 2.472392 13 H 4.645289 5.915000 6.158840 3.530596 2.735680 14 H 4.144482 5.188365 5.230228 2.866266 2.732665 15 H 5.468925 6.525474 6.476286 4.065925 3.412211 16 H 4.034661 4.782711 4.509429 2.572227 2.093945 17 H 4.522074 5.536196 5.533866 3.272085 2.069540 18 C 2.939350 3.977558 4.331297 2.487376 1.459839 19 C 3.692505 4.308217 4.404372 3.269039 2.477630 20 H 4.443936 5.014807 5.206935 4.241497 3.416998 21 H 4.394530 4.998667 4.909803 3.634630 2.729099 22 H 3.297390 3.583711 3.561388 3.089057 2.763162 23 H 2.535653 3.572059 4.165335 2.672501 2.089260 24 H 3.858170 5.001626 5.391062 3.313379 2.069029 25 O 2.356408 2.909529 2.709100 1.218861 2.260687 26 H 2.145446 3.384943 4.266343 2.748369 2.894516 27 H 3.381022 3.846742 4.928829 4.668324 5.130302 28 H 3.853196 3.371822 4.276108 5.351850 6.179683 29 H 4.535611 3.364547 3.688364 5.812559 6.913916 30 H 4.292740 3.056012 3.200522 5.451950 6.369440 31 H 4.039693 2.665138 2.459694 4.985717 6.150560 11 12 13 14 15 11 C 0.000000 12 C 1.520749 0.000000 13 H 2.160611 1.090084 0.000000 14 H 2.150247 1.087904 1.772929 0.000000 15 H 2.156794 1.089866 1.768888 1.767187 0.000000 16 H 1.090761 2.152826 3.060674 2.489045 2.484426 17 H 1.089608 2.156546 2.498970 3.054880 2.498374 18 C 2.489890 3.600585 3.575827 4.073356 4.457755 19 C 3.147583 4.562962 4.761687 5.079785 5.236575 20 H 4.094036 5.444400 5.501425 6.032601 6.097777 21 H 2.858515 4.336605 4.674275 4.965870 4.808827 22 H 3.596184 5.030179 5.360854 5.352764 5.747548 23 H 3.389856 4.314145 4.162132 4.619571 5.273481 24 H 2.642391 3.512945 3.238470 4.196904 4.270582 25 O 2.666399 3.113878 3.805305 2.576955 3.894910 26 H 4.163425 4.381246 4.056835 4.239662 5.466447 27 H 6.516177 6.823572 6.516141 6.560628 7.912408 28 H 7.593860 8.159281 8.138376 7.773552 9.222380 29 H 8.163165 8.856414 9.130193 8.346264 9.818305 30 H 7.603032 8.558712 8.884138 8.229085 9.483231 31 H 7.221011 8.012327 8.473194 7.503860 8.874842 16 17 18 19 20 16 H 0.000000 17 H 1.765589 0.000000 18 C 3.163812 2.460579 0.000000 19 C 3.419752 2.895447 1.523619 0.000000 20 H 4.448733 3.669299 2.163774 1.089864 0.000000 21 H 2.953917 2.403366 2.170192 1.090105 1.766480 22 H 3.629454 3.610169 2.155953 1.090648 1.768863 23 H 4.056609 3.499441 1.085007 2.147277 2.499563 24 H 3.526175 2.280709 1.091143 2.164042 2.489535 25 O 2.440596 3.695590 3.574047 4.173268 5.218417 26 H 4.875409 4.697360 3.004097 4.325676 4.817460 27 H 7.097260 7.034413 4.962190 5.940028 6.184109 28 H 7.867487 8.202819 6.088103 6.600634 6.874504 29 H 8.101023 8.880503 7.080930 7.243405 7.678555 30 H 7.484729 8.171397 6.314031 6.146078 6.478891 31 H 6.957066 7.967186 6.497656 6.474697 7.063910 21 22 23 24 25 21 H 0.000000 22 H 1.766564 0.000000 23 H 3.059916 2.473760 0.000000 24 H 2.539810 3.063658 1.750776 0.000000 25 O 4.308168 3.904064 3.881208 4.327066 0.000000 26 H 5.097577 4.420529 2.320722 3.398125 3.732212 27 H 6.908849 5.758723 3.972720 5.462624 5.541269 28 H 7.569873 6.019667 5.172547 6.890630 5.993371 29 H 8.042335 6.376847 6.415799 8.073859 6.063359 30 H 6.928938 5.188586 5.730294 7.348195 5.837839 31 H 7.098971 5.514462 6.076812 7.561834 5.014210 26 27 28 29 30 26 H 0.000000 27 H 2.475726 0.000000 28 H 4.280570 2.464323 0.000000 29 H 5.871085 4.741305 2.487473 0.000000 30 H 5.852876 5.090649 3.112842 1.759708 0.000000 31 H 5.868731 5.478911 3.704774 1.767050 1.760635 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 -4.029836 -0.340050 -1.379216 2 6 0 -2.927912 -0.191433 -0.367163 3 6 0 -3.203041 0.231212 0.930519 4 6 0 -2.186409 0.380497 1.862372 5 6 0 -0.870982 0.128499 1.504342 6 6 0 -0.579335 -0.289847 0.211243 7 6 0 -1.607629 -0.464577 -0.706203 8 1 0 -1.364190 -0.839012 -1.693073 9 6 0 0.808737 -0.684346 -0.205963 10 7 0 1.836137 0.176548 0.056319 11 6 0 3.173039 -0.285540 -0.323545 12 6 0 3.728948 -1.288779 0.675031 13 1 0 3.796547 -0.844536 1.668188 14 1 0 3.082532 -2.162576 0.721493 15 1 0 4.725000 -1.611636 0.372621 16 1 0 3.128282 -0.734509 -1.316613 17 1 0 3.816809 0.591955 -0.376544 18 6 0 1.656844 1.617828 0.203615 19 6 0 1.636142 2.337421 -1.139208 20 1 0 1.556562 3.415053 -0.997153 21 1 0 2.543015 2.134144 -1.708936 22 1 0 0.781414 2.003277 -1.728530 23 1 0 0.733109 1.814910 0.737575 24 1 0 2.473024 1.988526 0.825730 25 8 0 0.994257 -1.766378 -0.735500 26 1 0 -0.074324 0.231816 2.230096 27 1 0 -2.421453 0.686989 2.872765 28 1 0 -4.228278 0.432659 1.216387 29 1 0 -4.961674 -0.642536 -0.903426 30 1 0 -4.212899 0.606254 -1.891573 31 1 0 -3.771891 -1.080902 -2.134165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2510873 0.3893326 0.3776155 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 893.5982034280 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= 2.63D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-5066/567377/Gau-14243.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) = -597.458991662 A.U. after 1 cycles NFock= 1 Conv=0.32D-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 0.28731691D+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= 1.00D+02 3.73D+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= 9.65D+00 3.88D-01. 93 vectors produced by pass 2 Test12= 3.28D-14 1.04D-09 XBig12= 1.95D-01 6.86D-02. 93 vectors produced by pass 3 Test12= 3.28D-14 1.04D-09 XBig12= 2.55D-03 4.22D-03. 93 vectors produced by pass 4 Test12= 3.28D-14 1.04D-09 XBig12= 1.89D-05 3.99D-04. 93 vectors produced by pass 5 Test12= 3.28D-14 1.04D-09 XBig12= 9.25D-08 2.93D-05. 73 vectors produced by pass 6 Test12= 3.28D-14 1.04D-09 XBig12= 4.03D-10 1.41D-06. 26 vectors produced by pass 7 Test12= 3.28D-14 1.04D-09 XBig12= 1.81D-12 9.49D-08. 5 vectors produced by pass 8 Test12= 3.28D-14 1.04D-09 XBig12= 9.08D-15 6.47D-09. 1 vectors produced by pass 9 Test12= 3.28D-14 1.04D-09 XBig12= 2.25D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 666 with 96 vectors. Isotropic polarizability for W= 0.000000 146.35 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 -- -19.58333 -14.77024 -10.63628 -10.57771 -10.56684 Alpha occ. eigenvalues -- -10.55443 -10.55316 -10.54747 -10.54660 -10.54390 Alpha occ. eigenvalues -- -10.54278 -10.53525 -10.53420 -10.52045 -1.15909 Alpha occ. eigenvalues -- -1.04456 -0.97316 -0.88463 -0.87167 -0.85865 Alpha occ. eigenvalues -- -0.83301 -0.78366 -0.74268 -0.72945 -0.69282 Alpha occ. eigenvalues -- -0.68103 -0.61467 -0.59361 -0.56960 -0.56384 Alpha occ. eigenvalues -- -0.54584 -0.52219 -0.51309 -0.50543 -0.49716 Alpha occ. eigenvalues -- -0.49320 -0.48199 -0.47316 -0.46542 -0.45504 Alpha occ. eigenvalues -- -0.45075 -0.43409 -0.43176 -0.42609 -0.42074 Alpha occ. eigenvalues -- -0.41023 -0.40343 -0.40005 -0.33230 -0.30610 Alpha occ. eigenvalues -- -0.30292 -0.29925 Alpha virt. eigenvalues -- 0.00374 0.01992 0.05808 0.07462 0.07651 Alpha virt. eigenvalues -- 0.08389 0.09321 0.10378 0.10933 0.12303 Alpha virt. eigenvalues -- 0.12751 0.13094 0.13929 0.14144 0.14849 Alpha virt. eigenvalues -- 0.15752 0.16045 0.17295 0.17595 0.17903 Alpha virt. eigenvalues -- 0.18817 0.19551 0.20589 0.21237 0.22911 Alpha virt. eigenvalues -- 0.24668 0.25589 0.26064 0.26583 0.27643 Alpha virt. eigenvalues -- 0.28753 0.28904 0.29375 0.31203 0.31453 Alpha virt. eigenvalues -- 0.32269 0.33081 0.33353 0.34106 0.34564 Alpha virt. eigenvalues -- 0.34858 0.36059 0.36530 0.38195 0.38490 Alpha virt. eigenvalues -- 0.39595 0.40352 0.40964 0.41675 0.42537 Alpha virt. eigenvalues -- 0.42787 0.43586 0.44510 0.44897 0.45522 Alpha virt. eigenvalues -- 0.46566 0.47053 0.47218 0.47381 0.47867 Alpha virt. eigenvalues -- 0.48558 0.48570 0.49175 0.49385 0.50465 Alpha virt. eigenvalues -- 0.50720 0.51279 0.51498 0.51839 0.52420 Alpha virt. eigenvalues -- 0.52816 0.53295 0.53788 0.54293 0.54848 Alpha virt. eigenvalues -- 0.55286 0.55626 0.56200 0.57441 0.59787 Alpha virt. eigenvalues -- 0.60289 0.61116 0.61359 0.62115 0.63028 Alpha virt. eigenvalues -- 0.64387 0.65030 0.66226 0.66985 0.68486 Alpha virt. eigenvalues -- 0.69460 0.70685 0.71013 0.71596 0.72539 Alpha virt. eigenvalues -- 0.73796 0.73981 0.74667 0.75385 0.77621 Alpha virt. eigenvalues -- 0.78408 0.79521 0.80283 0.80496 0.81180 Alpha virt. eigenvalues -- 0.83485 0.83600 0.84018 0.85731 0.85888 Alpha virt. eigenvalues -- 0.88026 0.89403 0.89900 0.90118 0.91020 Alpha virt. eigenvalues -- 0.91746 0.92247 0.92608 0.93922 0.94198 Alpha virt. eigenvalues -- 0.96098 0.97592 0.98662 0.98954 0.99588 Alpha virt. eigenvalues -- 1.00755 1.02025 1.02684 1.02913 1.03693 Alpha virt. eigenvalues -- 1.04429 1.04785 1.05453 1.06278 1.07098 Alpha virt. eigenvalues -- 1.07413 1.08978 1.09534 1.09714 1.11053 Alpha virt. eigenvalues -- 1.11824 1.12068 1.12911 1.13315 1.13899 Alpha virt. eigenvalues -- 1.15510 1.15894 1.16576 1.17698 1.19221 Alpha virt. eigenvalues -- 1.19697 1.20076 1.20920 1.21389 1.22166 Alpha virt. eigenvalues -- 1.23282 1.24205 1.24787 1.25375 1.25928 Alpha virt. eigenvalues -- 1.27302 1.28253 1.28503 1.29664 1.30809 Alpha virt. eigenvalues -- 1.31518 1.32012 1.32927 1.33258 1.33377 Alpha virt. eigenvalues -- 1.34033 1.34507 1.35249 1.35971 1.37007 Alpha virt. eigenvalues -- 1.37710 1.38854 1.40064 1.40353 1.41490 Alpha virt. eigenvalues -- 1.41712 1.43225 1.44021 1.44169 1.44849 Alpha virt. eigenvalues -- 1.46121 1.47055 1.47195 1.48198 1.50234 Alpha virt. eigenvalues -- 1.51585 1.51928 1.52349 1.53030 1.54367 Alpha virt. eigenvalues -- 1.54474 1.56412 1.57311 1.58658 1.59618 Alpha virt. eigenvalues -- 1.60231 1.61199 1.62344 1.63516 1.64058 Alpha virt. eigenvalues -- 1.64604 1.65253 1.67803 1.68865 1.70429 Alpha virt. eigenvalues -- 1.71079 1.76251 1.78969 1.79806 1.81534 Alpha virt. eigenvalues -- 1.86165 1.86749 1.89493 1.95288 1.97890 Alpha virt. eigenvalues -- 2.00602 2.03372 2.03873 2.06619 2.09733 Alpha virt. eigenvalues -- 2.13337 2.14122 2.16275 2.18763 2.19729 Alpha virt. eigenvalues -- 2.22566 2.24531 2.25868 2.26229 2.27828 Alpha virt. eigenvalues -- 2.28857 2.29589 2.30188 2.32263 2.34014 Alpha virt. eigenvalues -- 2.35804 2.36421 2.38502 2.39720 2.40989 Alpha virt. eigenvalues -- 2.42014 2.43570 2.44426 2.45906 2.46141 Alpha virt. eigenvalues -- 2.47385 2.47612 2.49421 2.49795 2.50828 Alpha virt. eigenvalues -- 2.53121 2.53558 2.54384 2.55608 2.56247 Alpha virt. eigenvalues -- 2.56912 2.57557 2.59323 2.60583 2.60818 Alpha virt. eigenvalues -- 2.62704 2.63786 2.65443 2.65993 2.66532 Alpha virt. eigenvalues -- 2.66573 2.67302 2.69281 2.70257 2.70802 Alpha virt. eigenvalues -- 2.73432 2.74494 2.74859 2.75666 2.77015 Alpha virt. eigenvalues -- 2.77026 2.78074 2.79182 2.80057 2.81115 Alpha virt. eigenvalues -- 2.81906 2.82168 2.83260 2.83833 2.84920 Alpha virt. eigenvalues -- 2.85161 2.85819 2.86629 2.87268 2.88226 Alpha virt. eigenvalues -- 2.89067 2.91216 2.91635 2.92441 2.92858 Alpha virt. eigenvalues -- 2.94178 2.94923 2.95716 2.96306 2.97257 Alpha virt. eigenvalues -- 2.97764 2.97881 2.99158 2.99859 3.00257 Alpha virt. eigenvalues -- 3.01204 3.01656 3.02230 3.03225 3.03931 Alpha virt. eigenvalues -- 3.04487 3.05223 3.06030 3.06292 3.07053 Alpha virt. eigenvalues -- 3.07484 3.07710 3.08033 3.09331 3.10064 Alpha virt. eigenvalues -- 3.11109 3.11282 3.11825 3.12387 3.12792 Alpha virt. eigenvalues -- 3.13249 3.14225 3.14855 3.15220 3.16076 Alpha virt. eigenvalues -- 3.17840 3.18018 3.19295 3.19434 3.20960 Alpha virt. eigenvalues -- 3.21673 3.22619 3.23690 3.23720 3.24818 Alpha virt. eigenvalues -- 3.26046 3.27050 3.27698 3.28833 3.29791 Alpha virt. eigenvalues -- 3.29984 3.31387 3.31937 3.32243 3.33287 Alpha virt. eigenvalues -- 3.34116 3.34309 3.34966 3.35858 3.37309 Alpha virt. eigenvalues -- 3.37714 3.38015 3.38781 3.40079 3.40703 Alpha virt. eigenvalues -- 3.40885 3.41739 3.42170 3.44278 3.44609 Alpha virt. eigenvalues -- 3.44651 3.45347 3.45732 3.47114 3.47692 Alpha virt. eigenvalues -- 3.47913 3.49184 3.50190 3.51053 3.51553 Alpha virt. eigenvalues -- 3.53132 3.55050 3.55428 3.56217 3.57045 Alpha virt. eigenvalues -- 3.57539 3.58145 3.58529 3.59864 3.61983 Alpha virt. eigenvalues -- 3.62305 3.65406 3.65677 3.66694 3.68009 Alpha virt. eigenvalues -- 3.69276 3.70250 3.70609 3.71043 3.71513 Alpha virt. eigenvalues -- 3.73783 3.74744 3.75968 3.76430 3.77142 Alpha virt. eigenvalues -- 3.77757 3.78907 3.79865 3.80674 3.81195 Alpha virt. eigenvalues -- 3.81322 3.82014 3.83323 3.84179 3.84737 Alpha virt. eigenvalues -- 3.85527 3.85793 3.86565 3.86992 3.88321 Alpha virt. eigenvalues -- 3.89836 3.90204 3.91228 3.91714 3.92193 Alpha virt. eigenvalues -- 3.93250 3.93907 3.95066 3.95472 3.95702 Alpha virt. eigenvalues -- 3.96306 3.97556 3.98322 3.99870 4.00337 Alpha virt. eigenvalues -- 4.01984 4.02448 4.03031 4.04040 4.04368 Alpha virt. eigenvalues -- 4.05210 4.06446 4.06961 4.07781 4.08017 Alpha virt. eigenvalues -- 4.09207 4.09609 4.11083 4.11474 4.11772 Alpha virt. eigenvalues -- 4.12567 4.13352 4.13762 4.14587 4.15892 Alpha virt. eigenvalues -- 4.17262 4.18351 4.19716 4.19924 4.21172 Alpha virt. eigenvalues -- 4.22967 4.23805 4.24246 4.24861 4.26333 Alpha virt. eigenvalues -- 4.27456 4.28306 4.29536 4.30192 4.30521 Alpha virt. eigenvalues -- 4.31811 4.32569 4.34365 4.34846 4.35973 Alpha virt. eigenvalues -- 4.37576 4.38015 4.39303 4.40173 4.41053 Alpha virt. eigenvalues -- 4.43177 4.44426 4.45956 4.47281 4.48496 Alpha virt. eigenvalues -- 4.51246 4.51351 4.53870 4.54494 4.56793 Alpha virt. eigenvalues -- 4.60033 4.64949 4.66726 4.68451 4.69456 Alpha virt. eigenvalues -- 4.70184 4.71637 4.72435 4.73160 4.75985 Alpha virt. eigenvalues -- 4.76405 4.79139 4.79574 4.80578 4.80950 Alpha virt. eigenvalues -- 4.82549 4.83517 4.84241 4.84722 4.85507 Alpha virt. eigenvalues -- 4.86409 4.88656 4.89739 4.89937 4.90815 Alpha virt. eigenvalues -- 4.92928 4.94337 4.96259 4.96366 4.97978 Alpha virt. eigenvalues -- 4.98975 5.01569 5.04125 5.04996 5.05160 Alpha virt. eigenvalues -- 5.07048 5.08018 5.10119 5.12003 5.12970 Alpha virt. eigenvalues -- 5.14551 5.16028 5.18580 5.21168 5.21787 Alpha virt. eigenvalues -- 5.22650 5.24318 5.24752 5.25951 5.27847 Alpha virt. eigenvalues -- 5.28668 5.29866 5.30150 5.30269 5.31372 Alpha virt. eigenvalues -- 5.31917 5.32961 5.34038 5.34896 5.36615 Alpha virt. eigenvalues -- 5.37968 5.41856 5.42556 5.43662 5.44356 Alpha virt. eigenvalues -- 5.45620 5.47759 5.50009 5.50522 5.51922 Alpha virt. eigenvalues -- 5.57274 5.59349 5.61717 5.63444 5.69737 Alpha virt. eigenvalues -- 5.72293 5.76182 5.76656 5.78622 5.79854 Alpha virt. eigenvalues -- 5.80925 5.82674 5.83148 5.86929 5.90667 Alpha virt. eigenvalues -- 5.91856 5.94675 5.95275 5.97318 6.01856 Alpha virt. eigenvalues -- 6.03099 6.09072 6.19637 6.28342 6.34896 Alpha virt. eigenvalues -- 6.47493 6.60022 6.61490 6.84559 6.89745 Alpha virt. eigenvalues -- 7.08018 7.15081 8.81045 10.32812 11.76730 Alpha virt. eigenvalues -- 12.27739 12.77721 12.98936 13.03699 13.16796 Alpha virt. eigenvalues -- 13.48102 13.52519 13.59946 13.67646 13.83723 Alpha virt. eigenvalues -- 15.60338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938279 0.321620 -0.060953 0.005756 -0.001142 0.008809 2 C 0.321620 5.067065 0.454389 -0.061983 -0.052061 -0.055406 3 C -0.060953 0.454389 4.962153 0.502746 -0.039061 -0.041780 4 C 0.005756 -0.061983 0.502746 4.900426 0.487446 -0.073850 5 C -0.001142 -0.052061 -0.039061 0.487446 5.051958 0.343920 6 C 0.008809 -0.055406 -0.041780 -0.073850 0.343920 5.380787 7 C -0.062699 0.463570 -0.034679 -0.034037 0.004476 0.360974 8 H -0.006193 -0.049870 0.007556 -0.001511 0.010475 -0.062167 9 C -0.000309 0.004313 0.000135 0.003083 -0.035950 0.328995 10 N 0.000000 -0.000650 0.000195 0.000635 0.016617 -0.095790 11 C 0.000000 0.000031 -0.000004 -0.000010 -0.001680 0.013475 12 C 0.000000 0.000000 0.000000 -0.000009 0.000081 -0.001479 13 H 0.000000 -0.000001 0.000000 0.000006 -0.000007 -0.000090 14 H 0.000000 0.000007 -0.000001 -0.000001 -0.000083 0.001558 15 H 0.000000 0.000000 0.000000 0.000000 0.000010 0.000019 16 H 0.000000 -0.000002 -0.000001 0.000012 0.000137 0.001666 17 H 0.000000 0.000002 0.000000 0.000003 0.000039 0.000132 18 C 0.000009 0.000375 -0.000379 -0.000604 -0.014030 0.010163 19 C -0.000005 -0.000100 0.000046 0.000180 0.002893 -0.007114 20 H 0.000000 0.000003 0.000002 -0.000021 -0.000143 0.000018 21 H 0.000000 0.000005 -0.000001 0.000001 -0.000110 0.000182 22 H -0.000006 -0.000016 0.000004 -0.000212 0.000546 0.003368 23 H 0.000011 0.000360 -0.000297 0.001575 -0.012368 0.017626 24 H 0.000000 -0.000026 0.000015 -0.000203 0.000858 -0.000599 25 O -0.000014 -0.000678 0.000306 -0.000530 0.005328 -0.115029 26 H 0.000053 -0.001597 0.006770 -0.035705 0.429321 -0.073543 27 H -0.000251 0.007633 -0.053499 0.436998 -0.054980 0.009329 28 H -0.005524 -0.062892 0.428851 -0.044058 0.007886 -0.001466 29 H 0.416432 -0.047270 -0.009171 0.000532 0.000031 -0.000460 30 H 0.395453 -0.038306 -0.002449 -0.000463 0.000202 -0.000444 31 H 0.420337 -0.046890 0.005633 -0.000200 -0.000033 0.001184 7 8 9 10 11 12 1 C -0.062699 -0.006193 -0.000309 0.000000 0.000000 0.000000 2 C 0.463570 -0.049870 0.004313 -0.000650 0.000031 0.000000 3 C -0.034679 0.007556 0.000135 0.000195 -0.000004 0.000000 4 C -0.034037 -0.001511 0.003083 0.000635 -0.000010 -0.000009 5 C 0.004476 0.010475 -0.035950 0.016617 -0.001680 0.000081 6 C 0.360974 -0.062167 0.328995 -0.095790 0.013475 -0.001479 7 C 5.036375 0.416206 -0.050314 0.008796 -0.000897 0.000120 8 H 0.416206 0.536018 -0.000197 0.000719 -0.000209 0.000017 9 C -0.050314 -0.000197 4.632577 0.348772 -0.053883 -0.003724 10 N 0.008796 0.000719 0.348772 6.656948 0.259590 -0.032053 11 C -0.000897 -0.000209 -0.053883 0.259590 4.996943 0.316817 12 C 0.000120 0.000017 -0.003724 -0.032053 0.316817 4.948751 13 H 0.000016 0.000002 -0.000268 0.000947 -0.042178 0.398761 14 H -0.000154 -0.000036 0.002892 -0.011231 -0.029074 0.405332 15 H 0.000004 0.000001 0.000449 0.006540 -0.041305 0.401438 16 H 0.000165 0.000189 -0.006571 -0.048011 0.392689 -0.042269 17 H -0.000010 0.000000 0.007208 -0.048224 0.419940 -0.043680 18 C 0.002733 -0.000183 -0.034276 0.282569 -0.032170 0.000241 19 C -0.000537 0.000389 -0.001660 -0.048433 -0.009121 0.000047 20 H -0.000117 -0.000040 0.000306 0.007053 -0.000072 0.000061 21 H 0.000112 0.000001 -0.001712 -0.006127 0.004649 0.000142 22 H 0.000274 0.000203 0.002585 -0.003143 -0.000503 -0.000048 23 H -0.003629 -0.000295 -0.013328 -0.035869 0.007988 -0.000214 24 H -0.000042 -0.000001 0.003451 -0.044832 -0.008795 0.001858 25 O 0.016554 0.013814 0.724879 -0.151168 0.012784 -0.016167 26 H 0.010310 -0.000019 -0.003994 0.010174 -0.000702 0.000152 27 H -0.001043 0.000055 -0.000239 -0.000001 0.000000 0.000000 28 H 0.008442 -0.000219 0.000072 0.000000 0.000000 0.000000 29 H 0.007489 0.000040 0.000017 0.000000 0.000000 0.000000 30 H -0.002108 0.000323 -0.000004 0.000000 0.000000 0.000000 31 H -0.008061 0.001740 -0.000046 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 2 C -0.000001 0.000007 0.000000 -0.000002 0.000002 0.000375 3 C 0.000000 -0.000001 0.000000 -0.000001 0.000000 -0.000379 4 C 0.000006 -0.000001 0.000000 0.000012 0.000003 -0.000604 5 C -0.000007 -0.000083 0.000010 0.000137 0.000039 -0.014030 6 C -0.000090 0.001558 0.000019 0.001666 0.000132 0.010163 7 C 0.000016 -0.000154 0.000004 0.000165 -0.000010 0.002733 8 H 0.000002 -0.000036 0.000001 0.000189 0.000000 -0.000183 9 C -0.000268 0.002892 0.000449 -0.006571 0.007208 -0.034276 10 N 0.000947 -0.011231 0.006540 -0.048011 -0.048224 0.282569 11 C -0.042178 -0.029074 -0.041305 0.392689 0.419940 -0.032170 12 C 0.398761 0.405332 0.401438 -0.042269 -0.043680 0.000241 13 H 0.602625 -0.034863 -0.031791 0.008107 -0.006853 0.000648 14 H -0.034863 0.541274 -0.032997 -0.009678 0.006121 0.000180 15 H -0.031791 -0.032997 0.591770 0.000897 -0.003857 -0.000254 16 H 0.008107 -0.009678 0.000897 0.565768 -0.036324 0.003156 17 H -0.006853 0.006121 -0.003857 -0.036324 0.583500 0.000365 18 C 0.000648 0.000180 -0.000254 0.003156 0.000365 4.999439 19 C 0.000155 -0.000196 0.000084 0.001714 -0.006251 0.318981 20 H -0.000010 0.000007 -0.000007 -0.000260 -0.000182 -0.035801 21 H -0.000014 -0.000016 0.000019 -0.000814 0.000453 -0.035389 22 H -0.000004 0.000015 -0.000004 -0.000116 0.000189 -0.032460 23 H -0.000287 0.000120 0.000007 -0.000852 0.000982 0.417695 24 H 0.000104 0.000160 -0.000321 -0.001063 -0.004386 0.417391 25 O 0.000119 0.011528 -0.000303 0.014315 0.001370 0.002632 26 H 0.000224 -0.000134 0.000013 0.000105 0.000025 -0.002588 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000042 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 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000005 0.000000 0.000000 -0.000006 0.000011 0.000000 2 C -0.000100 0.000003 0.000005 -0.000016 0.000360 -0.000026 3 C 0.000046 0.000002 -0.000001 0.000004 -0.000297 0.000015 4 C 0.000180 -0.000021 0.000001 -0.000212 0.001575 -0.000203 5 C 0.002893 -0.000143 -0.000110 0.000546 -0.012368 0.000858 6 C -0.007114 0.000018 0.000182 0.003368 0.017626 -0.000599 7 C -0.000537 -0.000117 0.000112 0.000274 -0.003629 -0.000042 8 H 0.000389 -0.000040 0.000001 0.000203 -0.000295 -0.000001 9 C -0.001660 0.000306 -0.001712 0.002585 -0.013328 0.003451 10 N -0.048433 0.007053 -0.006127 -0.003143 -0.035869 -0.044832 11 C -0.009121 -0.000072 0.004649 -0.000503 0.007988 -0.008795 12 C 0.000047 0.000061 0.000142 -0.000048 -0.000214 0.001858 13 H 0.000155 -0.000010 -0.000014 -0.000004 -0.000287 0.000104 14 H -0.000196 0.000007 -0.000016 0.000015 0.000120 0.000160 15 H 0.000084 -0.000007 0.000019 -0.000004 0.000007 -0.000321 16 H 0.001714 -0.000260 -0.000814 -0.000116 -0.000852 -0.001063 17 H -0.006251 -0.000182 0.000453 0.000189 0.000982 -0.004386 18 C 0.318981 -0.035801 -0.035389 -0.032460 0.417695 0.417391 19 C 4.981662 0.395565 0.407049 0.392077 -0.052647 -0.057395 20 H 0.395565 0.582336 -0.034509 -0.028327 -0.002174 -0.000445 21 H 0.407049 -0.034509 0.576701 -0.034750 0.006476 -0.006836 22 H 0.392077 -0.028327 -0.034750 0.573470 -0.006656 0.007724 23 H -0.052647 -0.002174 0.006476 -0.006656 0.533268 -0.024550 24 H -0.057395 -0.000445 -0.006836 0.007724 -0.024550 0.574431 25 O 0.000075 -0.000025 0.000034 -0.000427 -0.000072 -0.000426 26 H 0.001003 -0.000079 -0.000014 0.000008 -0.007505 -0.000226 27 H -0.000005 0.000001 0.000000 0.000000 0.000101 0.000002 28 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 29 H 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000000 30 H 0.000004 0.000000 0.000000 -0.000006 0.000006 0.000000 31 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000014 0.000053 -0.000251 -0.005524 0.416432 0.395453 2 C -0.000678 -0.001597 0.007633 -0.062892 -0.047270 -0.038306 3 C 0.000306 0.006770 -0.053499 0.428851 -0.009171 -0.002449 4 C -0.000530 -0.035705 0.436998 -0.044058 0.000532 -0.000463 5 C 0.005328 0.429321 -0.054980 0.007886 0.000031 0.000202 6 C -0.115029 -0.073543 0.009329 -0.001466 -0.000460 -0.000444 7 C 0.016554 0.010310 -0.001043 0.008442 0.007489 -0.002108 8 H 0.013814 -0.000019 0.000055 -0.000219 0.000040 0.000323 9 C 0.724879 -0.003994 -0.000239 0.000072 0.000017 -0.000004 10 N -0.151168 0.010174 -0.000001 0.000000 0.000000 0.000000 11 C 0.012784 -0.000702 0.000000 0.000000 0.000000 0.000000 12 C -0.016167 0.000152 0.000000 0.000000 0.000000 0.000000 13 H 0.000119 0.000224 0.000000 0.000000 0.000000 0.000000 14 H 0.011528 -0.000134 0.000000 0.000000 0.000000 0.000000 15 H -0.000303 0.000013 0.000000 0.000000 0.000000 0.000000 16 H 0.014315 0.000105 0.000000 0.000000 0.000000 0.000000 17 H 0.001370 0.000025 0.000000 0.000000 0.000000 0.000000 18 C 0.002632 -0.002588 0.000042 0.000000 0.000000 -0.000005 19 C 0.000075 0.001003 -0.000005 0.000000 0.000000 0.000004 20 H -0.000025 -0.000079 0.000001 0.000000 0.000000 0.000000 21 H 0.000034 -0.000014 0.000000 0.000000 0.000000 0.000000 22 H -0.000427 0.000008 0.000000 0.000000 0.000001 -0.000006 23 H -0.000072 -0.007505 0.000101 0.000001 -0.000001 0.000006 24 H -0.000426 -0.000226 0.000002 0.000000 0.000000 0.000000 25 O 7.867013 -0.000222 0.000005 0.000000 0.000000 -0.000001 26 H -0.000222 0.540556 -0.007848 -0.000276 -0.000001 -0.000003 27 H 0.000005 -0.007848 0.572493 -0.008799 -0.000027 0.000008 28 H 0.000000 -0.000276 -0.008799 0.571276 0.002102 0.000579 29 H 0.000000 -0.000001 -0.000027 0.002102 0.584707 -0.036416 30 H -0.000001 -0.000003 0.000008 0.000579 -0.036416 0.591112 31 H -0.000033 -0.000004 0.000020 -0.000152 -0.030867 -0.033963 31 1 C 0.420337 2 C -0.046890 3 C 0.005633 4 C -0.000200 5 C -0.000033 6 C 0.001184 7 C -0.008061 8 H 0.001740 9 C -0.000046 10 N 0.000000 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 0.000000 19 C -0.000001 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 O -0.000033 26 H -0.000004 27 H 0.000020 28 H -0.000152 29 H -0.030867 30 H -0.033963 31 H 0.575972 Mulliken charges: 1 1 C -0.369662 2 C 0.098376 3 C -0.126527 4 C -0.086004 5 C -0.150576 6 C 0.047011 7 C -0.138291 8 H 0.133193 9 C 0.146738 10 N -0.074024 11 C -0.204300 12 C -0.334178 13 H 0.104652 14 H 0.149270 15 H 0.109587 16 H 0.157040 17 H 0.129437 18 C -0.268480 19 C -0.318458 20 H 0.116859 21 H 0.124465 22 H 0.126212 23 H 0.174529 24 H 0.144152 25 O -0.385661 26 H 0.135749 27 H 0.100007 28 H 0.104176 29 H 0.112863 30 H 0.126482 31 H 0.115364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014953 2 C 0.098376 3 C -0.022351 4 C 0.014003 5 C -0.014827 6 C 0.047011 7 C -0.005098 9 C 0.146738 10 N -0.074024 11 C 0.082177 12 C 0.029332 18 C 0.050200 19 C 0.049078 25 O -0.385661 APT charges: 1 1 C 0.039986 2 C 0.085318 3 C -0.073912 4 C -0.021359 5 C -0.094196 6 C -0.090879 7 C -0.090423 8 H 0.061577 9 C 1.189958 10 N -0.850798 11 C 0.350132 12 C 0.002622 13 H -0.008851 14 H 0.028447 15 H -0.017381 16 H -0.022892 17 H -0.027814 18 C 0.351036 19 C -0.015285 20 H -0.009845 21 H -0.000209 22 H 0.002157 23 H -0.005092 24 H -0.037280 25 O -0.843559 26 H 0.051557 27 H 0.031635 28 H 0.035005 29 H -0.007502 30 H -0.013978 31 H 0.001826 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020332 2 C 0.085318 3 C -0.038907 4 C 0.010276 5 C -0.042639 6 C -0.090879 7 C -0.028847 9 C 1.189958 10 N -0.850798 11 C 0.299425 12 C 0.004837 18 C 0.308663 19 C -0.023181 25 O -0.843559 Electronic spatial extent (au): = 3339.8970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2559 Y= 3.3872 Z= 0.7246 Tot= 3.4733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.8968 YY= -91.5173 ZZ= -82.6158 XY= 3.4811 XZ= 1.3321 YZ= -0.4386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7799 YY= -8.8407 ZZ= 0.0609 XY= 3.4811 XZ= 1.3321 YZ= -0.4386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2367 YYY= 11.9448 ZZZ= 2.3631 XYY= 6.9391 XXY= 2.7210 XXZ= -4.4825 XZZ= -5.0408 YZZ= 2.4632 YYZ= 1.7487 XYZ= -5.8177 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3046.8150 YYYY= -731.0593 ZZZZ= -605.9910 XXXY= -9.6584 XXXZ= -20.2153 YYYX= 14.2902 YYYZ= -5.5959 ZZZX= -8.3773 ZZZY= 20.9061 XXYY= -670.9338 XXZZ= -630.7971 YYZZ= -232.4767 XXYZ= 15.3810 YYXZ= 12.5355 ZZXY= -3.7430 N-N= 8.935982034280D+02 E-N=-3.175145572255D+03 KE= 5.939453126099D+02 Exact polarizability: 185.698 -2.895 118.014 3.065 9.281 135.330 Approx polarizability: 202.111 -3.653 153.729 2.241 20.734 183.558 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 --- -14.0168 -8.4097 -0.0010 0.0004 0.0007 12.1131 Low frequencies --- 32.5292 53.6206 59.8899 Diagonal vibrational polarizability: 22.1656521 28.8349254 22.4843010 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 -- 32.2380 53.5078 59.4667 Red. masses -- 3.6371 3.2657 2.8518 Frc consts -- 0.0022 0.0055 0.0059 IR Inten -- 1.0580 0.1134 1.0147 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 -0.08 0.04 -0.13 -0.05 0.04 0.00 -0.02 2 6 0.04 0.09 -0.03 0.01 -0.03 -0.03 0.02 0.00 0.00 3 6 0.02 0.03 -0.02 -0.03 0.07 -0.07 0.01 0.00 -0.01 4 6 -0.01 -0.07 0.02 -0.06 0.14 -0.05 -0.01 0.01 0.01 5 6 -0.01 -0.11 0.05 -0.04 0.11 0.01 0.00 0.02 0.02 6 6 0.01 -0.06 0.04 0.00 0.02 0.05 0.02 0.01 0.03 7 6 0.04 0.04 0.00 0.02 -0.04 0.03 0.03 0.01 0.02 8 1 0.05 0.08 -0.02 0.06 -0.11 0.07 0.05 0.01 0.02 9 6 0.02 -0.07 0.06 0.00 -0.01 0.07 0.03 0.04 0.04 10 7 -0.01 -0.03 -0.01 0.02 -0.03 0.03 0.02 0.03 0.16 11 6 0.00 0.01 -0.06 -0.01 -0.02 -0.11 0.02 0.06 0.10 12 6 0.11 0.12 -0.01 0.09 -0.05 -0.19 -0.03 -0.17 -0.10 13 1 0.14 0.20 -0.05 0.20 -0.07 -0.19 -0.06 -0.39 0.00 14 1 0.15 0.09 0.09 0.10 -0.05 -0.14 -0.03 -0.18 -0.32 15 1 0.11 0.14 -0.05 0.06 -0.04 -0.31 -0.02 -0.10 -0.14 16 1 -0.04 -0.06 -0.02 -0.12 0.00 -0.11 0.05 0.28 0.00 17 1 -0.05 0.04 -0.16 -0.02 -0.02 -0.16 0.04 0.06 0.32 18 6 -0.06 -0.03 -0.03 0.06 -0.03 0.11 -0.04 0.04 -0.02 19 6 -0.22 -0.07 -0.04 -0.09 0.03 0.15 -0.12 -0.14 -0.11 20 1 -0.24 -0.07 -0.07 -0.02 0.03 0.21 -0.20 -0.13 -0.26 21 1 -0.28 -0.06 -0.13 -0.18 0.01 0.02 -0.12 -0.16 -0.10 22 1 -0.28 -0.11 0.06 -0.19 0.10 0.25 -0.12 -0.28 -0.05 23 1 -0.01 -0.06 0.06 0.14 -0.03 0.24 -0.03 0.06 -0.01 24 1 -0.01 0.02 -0.12 0.15 -0.08 0.03 -0.04 0.16 -0.09 25 8 0.03 -0.10 0.13 -0.03 -0.02 0.07 0.04 0.10 -0.06 26 1 -0.02 -0.17 0.08 -0.07 0.14 0.04 -0.01 0.03 0.03 27 1 -0.03 -0.10 0.03 -0.09 0.21 -0.08 -0.02 0.01 0.00 28 1 0.02 0.07 -0.04 -0.04 0.09 -0.12 0.00 0.00 -0.02 29 1 0.04 0.20 -0.14 0.06 -0.20 -0.06 0.04 -0.05 -0.04 30 1 0.11 0.27 0.00 -0.03 -0.15 -0.06 0.01 0.02 0.02 31 1 0.07 0.28 -0.14 0.12 -0.12 -0.03 0.07 0.04 -0.05 4 5 6 A A A Frequencies -- 73.3879 87.5304 112.0463 Red. masses -- 1.0246 2.9045 3.2184 Frc consts -- 0.0033 0.0131 0.0238 IR Inten -- 0.0873 1.6218 2.2128 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 -0.04 0.06 -0.04 0.04 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.04 0.00 0.05 0.18 -0.03 4 6 0.01 0.00 0.00 0.07 0.05 -0.03 0.07 0.14 -0.05 5 6 0.00 0.00 0.00 0.06 0.03 -0.06 0.04 -0.04 -0.03 6 6 0.00 0.00 0.00 0.02 0.02 -0.07 -0.01 -0.16 0.00 7 6 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.03 -0.16 0.02 8 1 0.00 -0.01 0.00 -0.04 -0.01 -0.04 -0.07 -0.25 0.05 9 6 0.00 0.00 0.00 0.01 0.01 -0.08 0.00 -0.09 -0.03 10 7 0.00 0.00 0.01 0.03 -0.04 0.01 -0.06 -0.02 0.02 11 6 0.00 0.00 0.00 0.03 -0.07 0.05 -0.01 0.09 0.04 12 6 0.00 0.00 -0.01 0.00 0.03 0.17 0.02 0.05 -0.02 13 1 0.00 -0.01 0.00 0.01 0.13 0.12 -0.11 -0.05 0.03 14 1 0.01 0.00 -0.01 -0.04 0.06 0.26 0.12 -0.03 -0.16 15 1 0.00 0.00 -0.01 -0.01 -0.05 0.21 0.08 0.20 0.03 16 1 0.00 0.01 0.00 0.03 -0.17 0.10 0.06 0.17 0.00 17 1 0.00 0.01 0.01 0.03 -0.07 -0.03 -0.07 0.14 0.15 18 6 -0.01 0.00 0.01 0.06 -0.04 0.05 -0.14 -0.03 0.04 19 6 -0.02 0.00 0.01 -0.22 -0.04 0.06 0.02 0.01 0.06 20 1 -0.03 0.00 0.01 -0.12 -0.03 0.06 -0.12 0.00 0.10 21 1 -0.03 0.00 0.00 -0.37 -0.11 -0.15 0.14 0.13 0.21 22 1 -0.03 0.00 0.02 -0.38 0.01 0.26 0.15 -0.05 -0.10 23 1 0.00 -0.01 0.02 0.17 -0.02 0.25 -0.23 -0.09 -0.09 24 1 0.00 0.00 0.00 0.19 -0.05 -0.12 -0.25 -0.01 0.17 25 8 0.00 0.00 -0.01 -0.01 0.04 -0.15 0.08 -0.05 -0.09 26 1 0.01 -0.01 0.00 0.08 0.02 -0.08 0.06 -0.05 -0.05 27 1 0.01 0.00 0.00 0.10 0.07 -0.03 0.11 0.26 -0.07 28 1 0.01 0.01 0.00 0.05 0.04 0.03 0.08 0.34 -0.06 29 1 -0.13 0.55 0.06 0.01 -0.12 0.10 -0.01 0.00 0.07 30 1 0.40 -0.14 -0.41 -0.14 -0.03 0.10 -0.07 0.06 0.10 31 1 -0.23 -0.41 0.32 -0.03 0.01 0.02 -0.06 0.08 0.00 7 8 9 A A A Frequencies -- 143.8223 182.5885 208.4640 Red. masses -- 3.3531 3.3728 1.3110 Frc consts -- 0.0409 0.0662 0.0336 IR Inten -- 0.4925 0.4978 0.4731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.17 0.04 -0.10 -0.01 0.07 -0.02 2 6 -0.04 0.00 0.00 0.05 -0.06 0.04 -0.02 -0.06 0.02 3 6 -0.05 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.05 0.01 4 6 -0.06 0.00 0.01 -0.04 0.02 0.05 -0.02 0.00 0.00 5 6 -0.05 0.01 0.01 -0.01 0.00 0.12 -0.01 0.05 -0.02 6 6 -0.04 0.01 0.01 0.02 -0.07 0.15 -0.01 -0.02 0.00 7 6 -0.04 0.01 0.01 0.05 -0.14 0.14 -0.02 -0.08 0.03 8 1 -0.03 0.02 0.01 0.10 -0.19 0.17 -0.03 -0.11 0.03 9 6 -0.03 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 10 7 0.00 -0.06 0.15 -0.01 0.01 -0.05 0.00 0.00 -0.01 11 6 -0.01 0.00 -0.01 -0.04 -0.04 -0.06 0.01 0.01 0.01 12 6 0.23 0.14 -0.01 -0.11 0.03 0.04 0.02 0.01 0.00 13 1 0.43 0.25 -0.07 0.10 0.19 -0.04 -0.31 -0.09 0.07 14 1 0.27 0.12 0.23 -0.30 0.17 0.27 0.22 -0.15 -0.25 15 1 0.18 0.14 -0.18 -0.22 -0.25 -0.01 0.17 0.30 0.18 16 1 -0.14 -0.09 0.04 -0.07 -0.12 -0.02 0.04 0.03 0.00 17 1 -0.08 0.04 -0.18 0.00 -0.07 -0.14 -0.01 0.02 0.03 18 6 0.02 -0.04 0.04 0.00 0.01 -0.04 0.04 0.01 0.00 19 6 0.12 -0.18 -0.03 0.00 0.03 -0.03 0.02 0.00 -0.01 20 1 0.11 -0.16 -0.15 0.03 0.03 -0.01 0.41 0.03 -0.01 21 1 0.16 -0.23 0.05 -0.01 0.01 -0.04 -0.15 -0.32 -0.17 22 1 0.17 -0.24 -0.06 -0.02 0.06 -0.02 -0.20 0.27 0.15 23 1 -0.01 0.01 -0.03 0.01 0.01 -0.03 0.08 0.05 0.04 24 1 -0.01 -0.01 0.06 0.01 0.00 -0.04 0.09 -0.03 -0.04 25 8 -0.06 0.08 -0.14 -0.05 0.08 -0.17 0.00 0.00 0.00 26 1 -0.05 0.02 0.01 -0.04 0.07 0.14 -0.01 0.11 -0.03 27 1 -0.06 -0.01 0.01 -0.08 0.09 0.02 -0.01 0.03 -0.01 28 1 -0.06 -0.02 0.00 -0.01 0.09 -0.06 -0.02 -0.05 0.01 29 1 -0.05 0.02 -0.01 0.09 0.04 -0.26 -0.05 0.12 -0.06 30 1 -0.03 0.01 -0.01 0.28 0.08 -0.06 0.08 0.13 0.05 31 1 -0.05 0.00 0.00 0.26 0.09 -0.12 -0.05 0.11 -0.07 10 11 12 A A A Frequencies -- 212.9839 225.8993 281.5069 Red. masses -- 1.6787 1.5199 3.5930 Frc consts -- 0.0449 0.0457 0.1678 IR Inten -- 2.5249 0.4745 0.4908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 0.02 0.00 -0.07 0.02 0.13 -0.01 -0.04 2 6 -0.02 -0.06 0.00 0.01 0.06 -0.02 0.06 -0.01 0.02 3 6 0.00 -0.05 0.00 0.02 0.09 -0.03 0.08 -0.13 0.06 4 6 0.02 0.00 -0.03 0.01 -0.02 0.01 0.12 0.04 0.00 5 6 0.01 0.04 -0.07 0.00 -0.11 0.04 0.11 0.16 -0.06 6 6 -0.01 -0.03 -0.05 0.00 -0.03 0.01 0.03 0.07 -0.05 7 6 -0.03 -0.10 -0.02 0.01 0.05 -0.02 0.05 0.09 -0.04 8 1 -0.05 -0.13 -0.01 0.01 0.07 -0.02 0.05 0.12 -0.05 9 6 0.02 0.01 0.01 0.00 -0.01 0.01 -0.05 -0.05 -0.02 10 7 0.00 0.03 0.05 -0.03 0.01 0.02 -0.09 -0.04 0.03 11 6 -0.01 0.01 0.02 -0.03 0.03 0.00 -0.09 0.06 0.00 12 6 -0.01 -0.03 -0.02 -0.03 0.01 -0.01 -0.06 0.05 -0.03 13 1 0.47 0.08 -0.10 0.11 0.04 -0.04 0.02 0.06 -0.04 14 1 -0.28 0.19 0.30 -0.12 0.08 0.07 -0.10 0.08 0.02 15 1 -0.22 -0.40 -0.31 -0.10 -0.10 -0.10 -0.09 0.00 -0.09 16 1 -0.05 0.03 0.01 -0.03 0.05 0.00 -0.07 0.09 -0.01 17 1 0.01 0.00 0.01 -0.03 0.03 0.02 -0.13 0.09 0.04 18 6 0.01 0.04 0.01 -0.02 0.02 0.00 -0.17 -0.06 0.06 19 6 0.01 0.01 0.00 0.04 -0.01 -0.02 0.01 -0.08 0.05 20 1 0.11 0.02 -0.01 0.54 0.03 -0.05 0.25 -0.06 0.02 21 1 -0.04 -0.07 -0.04 -0.16 -0.43 -0.18 -0.03 -0.30 0.07 22 1 -0.05 0.08 0.05 -0.21 0.34 0.14 -0.05 0.10 0.04 23 1 0.02 0.06 0.02 -0.02 0.04 -0.01 -0.25 -0.07 -0.08 24 1 0.02 0.04 0.00 -0.02 0.01 0.01 -0.27 -0.04 0.18 25 8 0.08 0.00 0.05 0.03 0.00 0.00 -0.10 -0.07 0.01 26 1 0.03 0.10 -0.10 -0.01 -0.21 0.06 0.16 0.22 -0.12 27 1 0.04 0.03 -0.03 0.00 -0.04 0.01 0.14 0.05 0.01 28 1 0.00 -0.05 0.01 0.03 0.14 -0.04 0.07 -0.29 0.14 29 1 -0.08 0.16 0.02 0.04 -0.12 0.07 0.09 -0.04 -0.14 30 1 0.02 0.15 0.10 -0.10 -0.13 -0.06 0.16 0.00 -0.03 31 1 -0.16 0.13 -0.05 0.04 -0.12 0.07 0.22 0.02 -0.04 13 14 15 A A A Frequencies -- 316.2933 358.8801 367.5374 Red. masses -- 2.5656 3.0813 2.9677 Frc consts -- 0.1512 0.2338 0.2362 IR Inten -- 2.7701 1.6301 0.6261 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 -0.05 0.02 0.04 -0.10 0.05 0.14 2 6 -0.04 0.02 0.04 -0.01 0.01 0.00 0.14 -0.05 -0.12 3 6 -0.06 0.00 0.04 -0.09 -0.05 0.00 0.09 -0.06 -0.14 4 6 -0.04 0.02 0.02 -0.10 0.05 -0.01 -0.04 0.00 -0.04 5 6 -0.03 0.03 0.01 -0.08 0.06 0.03 -0.01 0.02 0.07 6 6 0.00 0.01 0.01 0.03 0.00 0.06 0.04 0.01 0.09 7 6 -0.03 0.04 0.04 0.02 0.08 0.03 0.16 -0.02 -0.05 8 1 -0.05 0.05 0.03 0.04 0.13 0.01 0.30 -0.02 -0.01 9 6 0.00 -0.04 -0.04 0.07 -0.05 -0.02 0.00 0.00 0.06 10 7 0.03 -0.04 -0.06 0.07 -0.03 -0.14 0.01 -0.01 0.02 11 6 0.12 0.00 0.13 0.15 0.13 -0.05 0.00 -0.03 0.00 12 6 0.17 -0.09 0.04 -0.09 0.06 -0.01 0.01 -0.01 0.01 13 1 0.42 -0.15 0.05 -0.08 0.10 -0.03 0.00 -0.01 0.01 14 1 0.11 -0.04 0.11 -0.30 0.22 -0.03 0.03 -0.03 0.01 15 1 0.08 -0.16 -0.19 -0.14 -0.19 0.09 0.02 0.01 0.02 16 1 0.29 0.10 0.07 0.35 0.26 -0.12 -0.03 -0.05 0.01 17 1 0.07 0.05 0.28 0.10 0.18 0.18 0.00 -0.03 -0.03 18 6 -0.09 -0.04 -0.10 0.01 -0.09 0.05 -0.07 -0.01 -0.03 19 6 -0.04 0.13 -0.03 0.01 -0.14 0.05 -0.01 0.05 -0.01 20 1 0.14 0.11 0.16 0.04 -0.12 -0.06 0.07 0.04 0.06 21 1 -0.08 0.09 -0.09 0.00 -0.23 0.06 -0.02 0.02 -0.02 22 1 -0.11 0.37 -0.06 0.00 -0.19 0.09 -0.03 0.16 -0.05 23 1 -0.15 -0.12 -0.18 -0.02 -0.16 0.03 -0.12 -0.06 -0.11 24 1 -0.19 0.02 0.00 -0.02 -0.09 0.10 -0.15 0.05 0.03 25 8 -0.06 -0.04 -0.04 0.07 -0.05 -0.04 -0.12 0.02 -0.03 26 1 -0.04 0.06 0.02 -0.14 0.11 0.09 -0.05 0.05 0.11 27 1 -0.02 0.03 0.02 -0.12 0.09 -0.03 -0.16 0.02 -0.07 28 1 -0.06 -0.02 0.05 -0.11 -0.13 -0.03 0.05 -0.10 -0.24 29 1 0.00 -0.03 -0.09 -0.03 0.05 0.11 0.03 0.16 0.45 30 1 0.04 -0.02 -0.04 -0.07 0.02 0.06 -0.17 0.09 0.23 31 1 0.10 0.00 -0.01 -0.13 0.01 0.03 -0.45 0.03 0.03 16 17 18 A A A Frequencies -- 392.7317 446.2691 472.1779 Red. masses -- 3.5912 2.5736 2.9910 Frc consts -- 0.3264 0.3020 0.3929 IR Inten -- 10.5829 3.5029 4.7581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 -0.01 0.01 2 6 -0.01 0.02 0.02 0.00 0.08 -0.01 0.03 0.22 -0.07 3 6 -0.07 -0.10 0.04 -0.01 0.09 -0.02 0.00 0.00 -0.01 4 6 -0.04 0.12 -0.02 -0.03 -0.14 0.04 -0.03 -0.13 0.04 5 6 -0.04 0.05 0.01 -0.01 0.09 -0.04 0.01 0.18 -0.02 6 6 0.01 -0.08 0.05 0.03 0.11 -0.04 0.00 -0.05 0.04 7 6 0.02 0.15 -0.01 -0.01 -0.10 0.04 0.01 -0.04 0.04 8 1 0.03 0.32 -0.07 -0.06 -0.33 0.12 0.00 -0.26 0.11 9 6 0.05 -0.06 0.03 0.05 0.07 -0.02 -0.02 -0.12 0.02 10 7 -0.01 -0.01 0.07 0.07 0.02 -0.03 -0.06 -0.06 0.06 11 6 -0.09 -0.15 -0.06 0.04 -0.08 -0.07 -0.06 0.05 0.04 12 6 0.00 -0.04 0.01 0.01 -0.04 0.01 -0.03 0.04 -0.02 13 1 -0.10 0.03 -0.01 -0.08 0.02 -0.01 0.02 0.02 -0.01 14 1 0.13 -0.13 0.04 0.02 -0.04 0.02 -0.03 0.04 -0.01 15 1 0.06 0.09 0.07 0.04 -0.03 0.11 -0.04 0.04 -0.07 16 1 -0.30 -0.31 0.03 -0.07 -0.19 -0.02 0.00 0.13 0.00 17 1 -0.03 -0.20 -0.30 0.09 -0.12 -0.20 -0.11 0.09 0.12 18 6 -0.09 -0.01 -0.04 -0.14 -0.03 0.03 0.08 -0.02 -0.05 19 6 -0.02 0.06 -0.02 -0.02 -0.05 0.04 0.01 0.05 -0.03 20 1 0.07 0.05 0.09 0.11 -0.03 -0.01 -0.07 0.03 0.11 21 1 -0.02 0.06 -0.01 -0.02 -0.18 0.08 0.01 0.20 -0.08 22 1 -0.03 0.19 -0.07 -0.03 0.03 0.01 0.01 0.07 -0.04 23 1 -0.15 -0.06 -0.13 -0.29 -0.22 -0.17 0.20 0.16 0.09 24 1 -0.17 0.06 0.03 -0.35 0.10 0.22 0.23 -0.11 -0.19 25 8 0.26 0.03 -0.07 0.06 0.06 0.03 0.06 -0.07 -0.07 26 1 -0.07 0.10 0.04 -0.02 0.14 -0.04 0.01 0.30 -0.03 27 1 -0.03 0.25 -0.06 -0.04 -0.38 0.11 -0.08 -0.37 0.11 28 1 -0.09 -0.26 0.06 -0.01 0.12 -0.03 -0.03 -0.19 0.03 29 1 0.00 0.00 0.03 0.03 -0.04 0.04 0.09 -0.09 0.15 30 1 -0.01 0.00 0.01 -0.07 -0.04 -0.04 -0.23 -0.13 -0.14 31 1 -0.01 0.00 0.02 0.04 -0.03 0.05 0.04 -0.10 0.12 19 20 21 A A A Frequencies -- 521.9670 530.7859 597.7798 Red. masses -- 3.3470 4.8396 3.9740 Frc consts -- 0.5373 0.8033 0.8367 IR Inten -- 5.4695 0.8801 4.1888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.26 0.03 0.24 -0.04 -0.02 -0.02 2 6 -0.07 -0.03 0.01 0.16 -0.04 0.14 -0.04 -0.23 0.04 3 6 -0.01 0.02 0.02 -0.10 0.07 0.03 0.02 0.11 -0.08 4 6 0.04 0.00 -0.02 -0.16 0.00 0.02 -0.01 -0.07 0.01 5 6 0.03 -0.03 -0.02 -0.21 -0.04 -0.16 0.04 0.04 0.10 6 6 0.02 0.02 -0.03 0.00 0.04 -0.15 0.05 0.27 -0.01 7 6 -0.04 0.01 0.01 0.06 -0.04 -0.12 0.03 0.07 0.07 8 1 -0.07 0.02 0.00 -0.12 -0.04 -0.16 0.11 0.04 0.10 9 6 0.06 -0.03 0.09 0.01 -0.02 -0.02 -0.02 -0.02 -0.09 10 7 0.15 -0.10 0.25 0.00 -0.04 0.07 -0.08 -0.08 0.02 11 6 0.11 0.04 -0.11 -0.02 0.02 0.00 -0.11 0.02 0.06 12 6 -0.08 0.07 -0.03 -0.02 0.02 -0.01 -0.03 0.03 -0.02 13 1 -0.32 0.19 -0.07 -0.04 0.03 -0.02 0.06 0.01 -0.01 14 1 -0.26 0.20 -0.08 -0.04 0.04 -0.02 0.04 -0.02 0.02 15 1 -0.06 -0.15 0.30 -0.02 0.01 0.01 -0.04 0.11 -0.13 16 1 -0.03 0.08 -0.12 -0.04 0.04 -0.01 -0.03 0.09 0.02 17 1 0.08 0.07 -0.12 -0.04 0.03 0.01 -0.16 0.06 0.14 18 6 0.00 -0.08 -0.09 0.02 -0.02 -0.03 0.02 -0.12 -0.07 19 6 -0.01 0.07 -0.04 0.00 0.03 -0.02 0.00 -0.01 0.00 20 1 0.03 0.04 0.29 -0.01 0.01 0.08 -0.01 -0.04 0.22 21 1 -0.03 0.24 -0.12 0.00 0.10 -0.04 0.02 0.14 -0.04 22 1 -0.05 0.30 -0.10 0.00 0.08 -0.04 0.00 0.11 -0.07 23 1 -0.05 -0.13 -0.18 0.06 0.03 0.01 0.10 0.00 0.03 24 1 -0.11 0.10 -0.05 0.06 -0.02 -0.08 0.11 -0.19 -0.15 25 8 -0.08 0.00 0.00 -0.01 -0.03 -0.01 0.14 -0.04 -0.01 26 1 0.03 -0.05 -0.02 -0.21 -0.12 -0.15 -0.02 -0.12 0.19 27 1 0.07 0.01 -0.02 -0.02 -0.04 0.07 -0.12 -0.19 0.03 28 1 0.01 0.07 0.07 -0.16 0.08 -0.21 0.05 0.37 -0.14 29 1 -0.09 -0.01 -0.12 0.24 0.07 0.22 -0.13 0.11 -0.11 30 1 0.00 0.00 -0.05 0.32 0.07 0.30 0.19 0.14 0.18 31 1 0.00 0.01 -0.05 0.21 0.06 0.20 -0.16 0.10 -0.17 22 23 24 A A A Frequencies -- 649.4246 709.6856 735.0252 Red. masses -- 4.9077 4.1913 2.7260 Frc consts -- 1.2195 1.2437 0.8677 IR Inten -- 10.9328 2.3102 6.3148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.06 -0.03 -0.07 -0.03 0.01 -0.04 2 6 -0.05 -0.03 0.06 0.00 -0.15 0.00 0.02 0.07 -0.05 3 6 -0.16 0.04 -0.04 0.13 0.10 0.02 0.04 -0.08 0.04 4 6 -0.01 -0.08 -0.20 -0.04 -0.04 0.27 -0.02 0.18 0.09 5 6 0.07 0.00 -0.04 -0.07 0.13 0.01 -0.05 -0.08 0.08 6 6 0.19 0.02 0.00 -0.09 -0.04 0.00 0.00 0.19 -0.06 7 6 0.04 0.07 0.18 0.00 0.05 -0.17 0.01 -0.09 -0.01 8 1 -0.03 0.06 0.17 0.06 0.22 -0.23 0.00 -0.49 0.13 9 6 0.12 -0.11 -0.08 0.02 -0.14 0.06 0.02 -0.03 -0.10 10 7 0.02 0.07 0.07 0.01 0.02 0.01 0.01 -0.01 0.04 11 6 -0.01 0.00 0.01 0.08 -0.01 -0.05 0.02 0.01 -0.01 12 6 0.00 -0.02 0.00 0.03 -0.03 0.01 0.00 0.00 0.00 13 1 -0.01 -0.08 0.03 -0.06 -0.01 0.01 -0.03 -0.03 0.01 14 1 0.00 -0.02 -0.06 -0.06 0.03 -0.03 -0.04 0.03 -0.05 15 1 0.00 -0.01 -0.01 0.03 -0.13 0.14 0.00 -0.05 0.04 16 1 -0.23 -0.18 0.09 0.00 -0.07 -0.01 -0.06 -0.06 0.03 17 1 0.08 -0.09 -0.26 0.10 -0.02 -0.14 0.03 -0.01 -0.11 18 6 -0.04 0.23 0.11 -0.02 0.15 0.07 -0.02 0.06 0.03 19 6 0.00 0.05 -0.02 0.00 0.05 -0.02 0.00 0.02 -0.01 20 1 0.01 0.10 -0.37 0.01 0.09 -0.30 0.02 0.04 -0.10 21 1 0.02 -0.15 0.09 0.01 -0.11 0.05 0.02 -0.04 0.04 22 1 0.04 -0.14 0.03 0.03 -0.11 0.03 0.03 -0.01 -0.04 23 1 -0.03 0.23 0.13 -0.02 0.14 0.08 0.01 0.06 0.08 24 1 0.01 0.20 0.07 0.00 0.14 0.06 0.02 0.04 -0.02 25 8 -0.10 -0.20 -0.07 0.00 -0.10 -0.08 0.02 -0.09 -0.02 26 1 -0.10 0.02 0.14 0.06 0.17 -0.13 -0.05 -0.50 0.14 27 1 0.05 -0.14 -0.17 -0.09 -0.08 0.27 -0.09 -0.03 0.14 28 1 -0.13 0.10 0.03 0.13 0.32 -0.14 -0.02 -0.45 0.07 29 1 -0.02 0.05 0.03 -0.13 0.01 -0.19 -0.01 -0.01 -0.01 30 1 0.04 0.04 0.09 0.09 0.04 0.01 -0.09 -0.02 -0.08 31 1 -0.07 0.03 -0.01 -0.07 0.03 -0.13 -0.02 -0.01 -0.02 25 26 27 A A A Frequencies -- 777.9672 798.5129 802.3193 Red. masses -- 2.5324 1.4053 1.1662 Frc consts -- 0.9030 0.5280 0.4423 IR Inten -- 26.8338 3.8040 3.0554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.03 0.00 0.02 0.00 0.00 0.00 2 6 -0.02 -0.03 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 -0.02 0.05 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 0.04 0.04 -0.07 0.00 -0.02 -0.02 0.00 -0.01 0.00 5 6 0.01 0.01 -0.07 0.02 0.00 0.03 0.00 0.00 -0.01 6 6 0.02 0.05 -0.02 -0.03 0.00 0.01 0.00 -0.01 0.00 7 6 0.00 0.02 -0.02 -0.02 0.00 0.02 0.00 0.00 0.00 8 1 -0.05 -0.23 0.06 0.00 0.04 0.01 0.00 0.02 -0.01 9 6 0.02 -0.11 0.29 -0.04 0.03 -0.07 0.00 0.01 0.02 10 7 -0.02 0.01 -0.08 -0.02 -0.02 0.04 -0.01 0.01 -0.01 11 6 -0.02 -0.03 -0.02 0.03 -0.06 -0.08 0.04 0.04 0.01 12 6 0.00 -0.02 0.01 0.02 -0.04 -0.01 0.02 0.01 0.01 13 1 0.03 0.14 -0.06 -0.10 0.36 -0.18 0.01 -0.22 0.11 14 1 0.10 -0.08 0.17 0.08 -0.07 0.31 -0.10 0.08 -0.21 15 1 0.03 0.07 0.01 0.10 -0.02 0.23 -0.03 -0.11 -0.02 16 1 0.15 0.15 -0.11 0.17 0.32 -0.25 -0.08 -0.21 0.13 17 1 -0.01 -0.02 0.24 0.04 -0.04 0.36 0.02 0.03 -0.28 18 6 -0.02 0.02 0.01 -0.06 0.04 0.02 -0.08 -0.03 -0.02 19 6 -0.01 0.01 0.00 -0.02 0.02 0.00 -0.03 -0.02 0.01 20 1 0.04 0.02 -0.07 0.10 0.04 -0.09 0.17 -0.02 0.09 21 1 0.04 -0.06 0.09 0.09 -0.10 0.22 0.16 -0.09 0.33 22 1 0.04 0.00 -0.07 0.09 0.07 -0.20 0.14 0.17 -0.34 23 1 0.04 0.01 0.10 0.09 0.09 0.25 0.17 0.07 0.37 24 1 0.05 -0.01 -0.07 0.11 0.02 -0.19 0.21 -0.05 -0.39 25 8 0.00 0.06 -0.06 0.01 -0.01 0.02 0.00 0.02 0.00 26 1 -0.04 -0.45 0.05 0.02 0.06 0.01 0.00 0.01 -0.01 27 1 0.06 -0.45 0.08 -0.04 0.06 -0.05 0.01 0.01 -0.01 28 1 -0.04 -0.30 0.17 0.01 0.04 -0.04 0.00 0.02 0.00 29 1 -0.07 0.04 -0.08 0.04 0.00 0.04 0.00 0.00 0.00 30 1 0.11 0.05 0.07 0.01 0.00 0.02 0.00 0.00 0.00 31 1 -0.01 0.05 -0.06 0.02 0.00 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 822.0689 852.1345 933.9833 Red. masses -- 1.8949 2.4566 1.3783 Frc consts -- 0.7545 1.0510 0.7084 IR Inten -- 35.8328 14.4815 2.2629 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.06 0.07 0.02 0.08 0.00 0.04 -0.03 2 6 -0.02 -0.04 0.00 -0.03 0.03 -0.02 0.01 0.01 0.00 3 6 0.03 0.06 -0.08 0.03 -0.09 -0.04 -0.01 -0.04 0.02 4 6 0.02 0.04 -0.07 0.02 -0.07 -0.08 0.01 0.04 -0.01 5 6 0.04 0.07 0.04 0.04 -0.03 0.06 0.00 0.04 -0.03 6 6 -0.09 -0.08 0.05 -0.09 0.14 -0.01 0.02 0.04 -0.01 7 6 -0.05 0.03 0.00 -0.08 0.02 0.00 0.00 -0.12 0.06 8 1 -0.03 0.05 0.00 -0.09 -0.23 0.10 0.08 0.73 -0.24 9 6 -0.08 0.03 -0.08 -0.09 -0.09 0.12 -0.02 -0.01 0.02 10 7 -0.02 -0.01 0.03 -0.06 -0.03 -0.02 -0.03 -0.02 0.00 11 6 0.07 0.02 -0.02 0.07 0.02 -0.04 0.00 0.01 -0.02 12 6 0.04 -0.01 0.01 0.05 -0.02 0.02 0.03 -0.01 0.01 13 1 -0.05 -0.10 0.06 -0.06 -0.13 0.08 -0.03 -0.02 0.02 14 1 -0.12 0.10 -0.14 -0.14 0.12 -0.15 -0.04 0.04 -0.02 15 1 0.01 -0.18 0.12 0.02 -0.24 0.16 0.02 -0.10 0.09 16 1 -0.01 -0.09 0.03 0.04 -0.09 0.02 0.01 0.01 -0.02 17 1 0.00 0.06 -0.18 -0.04 0.09 -0.17 -0.06 0.05 -0.02 18 6 0.01 0.00 0.01 0.01 0.03 0.03 0.00 -0.01 0.02 19 6 0.01 0.01 0.00 0.01 0.04 -0.02 0.01 0.02 -0.02 20 1 -0.04 0.01 -0.02 -0.06 0.05 -0.16 -0.03 0.02 -0.07 21 1 -0.04 0.03 -0.09 -0.05 0.00 -0.11 -0.02 0.00 -0.05 22 1 -0.03 -0.04 0.07 -0.03 -0.09 0.11 -0.01 -0.03 0.03 23 1 -0.04 0.01 -0.08 -0.04 0.07 -0.06 0.00 0.02 0.01 24 1 -0.05 0.00 0.09 -0.04 -0.04 0.13 0.00 -0.06 0.04 25 8 0.02 0.00 0.03 0.05 0.01 -0.04 0.01 0.01 0.00 26 1 0.02 -0.26 0.11 0.07 0.12 0.00 -0.03 -0.30 0.06 27 1 -0.16 -0.58 0.07 -0.06 0.45 -0.26 0.02 -0.22 0.07 28 1 -0.02 -0.45 0.10 0.09 0.34 -0.12 0.01 0.24 -0.07 29 1 0.01 0.06 0.00 0.09 -0.02 0.07 0.11 -0.07 0.12 30 1 0.18 0.07 0.16 0.05 -0.02 0.02 -0.22 -0.07 -0.14 31 1 0.03 0.05 -0.01 0.16 0.00 0.13 -0.01 -0.08 0.09 31 32 33 A A A Frequencies -- 935.8332 964.7803 967.7602 Red. masses -- 2.2353 1.6241 1.7499 Frc consts -- 1.1534 0.8907 0.9656 IR Inten -- 0.2134 0.2686 6.7016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.08 0.00 -0.01 -0.01 0.01 0.00 0.01 2 6 0.06 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 3 6 -0.08 0.04 0.07 0.01 0.09 -0.01 0.03 0.07 -0.03 4 6 0.01 -0.01 0.03 0.00 -0.02 0.00 -0.01 -0.01 0.00 5 6 -0.02 -0.03 -0.08 -0.01 -0.08 0.01 -0.01 -0.08 0.03 6 6 0.07 -0.03 0.00 0.01 0.04 -0.01 0.01 0.07 -0.02 7 6 0.12 0.05 0.02 0.00 -0.04 0.02 -0.03 -0.06 0.02 8 1 0.17 -0.29 0.15 0.03 0.25 -0.08 -0.02 0.33 -0.13 9 6 -0.07 0.03 -0.02 -0.01 0.00 0.02 0.02 -0.04 0.03 10 7 -0.12 -0.02 0.01 0.01 -0.07 0.00 -0.03 0.06 -0.01 11 6 0.01 0.04 -0.07 0.00 -0.02 0.02 -0.01 0.03 -0.03 12 6 0.11 -0.07 0.04 -0.02 0.03 -0.01 0.04 -0.05 0.02 13 1 -0.13 -0.05 0.05 0.01 -0.04 0.02 -0.03 0.03 -0.01 14 1 -0.15 0.11 -0.03 -0.03 0.04 -0.08 0.01 -0.02 0.08 15 1 0.10 -0.38 0.37 -0.04 0.03 -0.08 0.06 -0.10 0.15 16 1 -0.03 0.09 -0.09 0.07 -0.05 0.03 -0.09 0.08 -0.05 17 1 -0.17 0.17 -0.10 -0.06 0.02 0.03 0.02 0.01 -0.04 18 6 -0.01 -0.01 0.01 -0.01 -0.06 0.08 0.00 0.06 -0.08 19 6 0.03 0.01 -0.01 -0.01 0.11 -0.07 0.02 -0.10 0.08 20 1 -0.08 0.00 0.00 0.01 0.15 -0.43 -0.03 -0.15 0.42 21 1 -0.05 0.07 -0.15 -0.01 -0.10 0.00 0.00 0.10 -0.01 22 1 -0.04 -0.04 0.11 0.05 -0.07 -0.08 -0.06 0.06 0.10 23 1 -0.01 0.15 -0.04 0.02 -0.14 0.14 -0.01 0.21 -0.15 24 1 0.02 -0.15 0.06 0.02 -0.15 0.11 0.00 0.12 -0.12 25 8 0.01 0.04 0.03 0.01 0.02 0.01 0.00 -0.03 -0.02 26 1 -0.02 0.04 -0.09 0.03 0.47 -0.12 0.05 0.43 -0.10 27 1 0.28 0.06 0.07 0.05 0.10 -0.02 -0.05 0.07 -0.03 28 1 -0.10 0.00 0.07 -0.06 -0.49 0.17 -0.03 -0.45 0.12 29 1 -0.02 0.06 0.04 0.00 0.04 0.01 -0.01 0.01 -0.01 30 1 -0.07 0.03 0.03 0.02 0.02 0.05 0.03 0.01 0.02 31 1 -0.27 0.00 -0.18 -0.07 0.01 -0.06 0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1009.1534 1024.8783 1026.0046 Red. masses -- 1.4848 5.9393 1.3258 Frc consts -- 0.8909 3.6756 0.8223 IR Inten -- 1.8803 0.5927 0.5510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 0.09 0.02 0.01 -0.01 0.01 0.00 -0.01 2 6 -0.02 0.00 0.04 -0.03 -0.03 -0.03 0.00 -0.01 0.00 3 6 0.04 -0.01 -0.03 0.35 -0.07 -0.12 -0.01 -0.06 0.02 4 6 0.00 0.01 -0.03 -0.02 0.01 0.06 0.02 0.11 -0.03 5 6 -0.03 0.00 0.01 -0.26 -0.04 -0.26 -0.01 -0.09 0.02 6 6 0.05 -0.01 0.00 0.04 -0.03 -0.01 -0.01 0.01 0.00 7 6 0.06 -0.01 -0.04 -0.10 0.15 0.35 -0.01 0.03 0.00 8 1 0.11 -0.02 -0.03 -0.19 0.04 0.39 -0.02 -0.10 0.04 9 6 0.03 0.02 -0.01 0.03 0.01 0.00 0.00 -0.01 0.01 10 7 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.04 0.03 -0.02 -0.03 0.03 -0.01 0.01 -0.01 0.00 12 6 0.03 -0.03 0.02 0.02 -0.02 0.01 0.00 0.01 0.00 13 1 -0.03 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 -0.02 0.01 0.03 0.00 -0.01 0.04 0.00 0.00 -0.01 15 1 0.04 -0.10 0.11 0.02 -0.05 0.07 -0.01 0.01 -0.01 16 1 -0.08 0.07 -0.03 -0.07 0.05 -0.02 0.01 -0.01 0.00 17 1 -0.08 0.06 -0.03 -0.04 0.04 -0.03 0.01 -0.01 0.00 18 6 0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 19 6 0.00 0.02 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 20 1 -0.01 0.02 -0.06 0.00 0.01 -0.01 0.00 0.00 -0.01 21 1 -0.01 0.01 -0.04 0.00 0.02 -0.04 0.00 -0.01 0.01 22 1 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.00 23 1 0.01 -0.02 0.04 0.01 -0.05 0.03 0.00 0.02 -0.01 24 1 0.02 -0.09 0.03 0.01 -0.05 0.02 0.01 0.00 -0.01 25 8 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 26 1 -0.11 0.11 0.08 -0.24 -0.10 -0.28 0.05 0.57 -0.15 27 1 -0.06 -0.09 -0.02 -0.04 0.04 0.03 -0.05 -0.65 0.18 28 1 0.04 -0.02 -0.05 0.35 -0.11 -0.15 0.04 0.36 -0.10 29 1 -0.31 -0.18 -0.48 0.08 0.02 0.11 0.05 0.00 0.06 30 1 0.12 -0.09 -0.24 -0.03 0.01 0.02 -0.03 0.00 0.00 31 1 0.55 0.06 0.29 -0.04 -0.02 0.00 -0.05 -0.02 -0.01 37 38 39 A A A Frequencies -- 1049.5302 1069.0707 1101.7030 Red. masses -- 2.5365 1.6004 1.9478 Frc consts -- 1.6462 1.0777 1.3929 IR Inten -- 0.2581 6.8784 17.5677 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.01 0.04 0.14 -0.04 0.00 0.00 0.00 2 6 -0.02 0.02 -0.03 -0.02 -0.14 0.04 0.00 0.00 0.00 3 6 -0.01 -0.02 0.00 -0.01 0.05 -0.01 0.00 0.00 0.00 4 6 -0.02 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.06 0.02 0.06 0.02 0.00 0.01 0.00 0.00 0.00 6 6 0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 7 6 -0.08 0.00 -0.05 -0.01 0.05 -0.03 0.00 0.00 0.00 8 1 -0.30 -0.03 -0.09 -0.05 -0.22 0.06 0.00 0.00 0.00 9 6 0.12 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 10 7 0.06 0.06 -0.02 0.01 0.01 0.00 -0.05 0.04 -0.01 11 6 -0.15 0.15 -0.04 -0.01 0.02 0.00 0.10 0.01 -0.02 12 6 0.06 -0.12 0.07 0.00 -0.01 0.01 -0.05 -0.02 0.01 13 1 -0.01 0.00 0.04 0.00 0.00 0.00 0.11 0.05 -0.04 14 1 0.06 -0.11 0.22 0.01 -0.02 0.02 0.13 -0.14 0.10 15 1 0.10 -0.14 0.24 0.01 0.00 0.01 -0.02 0.19 -0.12 16 1 -0.40 0.25 -0.08 -0.04 0.02 -0.01 -0.01 -0.07 0.02 17 1 -0.14 0.14 -0.14 0.00 0.01 -0.02 0.24 -0.10 -0.06 18 6 0.02 -0.11 0.06 0.00 -0.01 0.01 -0.06 -0.03 0.18 19 6 -0.01 0.03 -0.07 0.00 0.00 -0.01 0.04 -0.06 -0.16 20 1 0.04 0.04 -0.11 0.01 0.00 -0.01 -0.08 -0.12 0.37 21 1 0.01 0.01 -0.03 0.00 0.00 0.01 -0.01 0.40 -0.40 22 1 0.03 0.05 -0.14 0.00 0.01 -0.02 -0.11 0.30 -0.13 23 1 0.03 -0.26 0.11 0.00 -0.03 0.01 -0.01 0.25 0.18 24 1 0.02 -0.11 0.07 0.00 0.00 0.01 0.05 -0.13 0.10 25 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.06 0.00 0.07 0.03 0.04 0.00 0.00 0.02 0.00 27 1 -0.21 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 28 1 0.01 0.08 -0.01 -0.03 -0.19 0.06 0.00 0.00 0.01 29 1 0.09 0.10 0.14 0.32 -0.22 0.29 0.00 0.00 0.00 30 1 0.07 0.06 0.17 -0.53 -0.17 -0.39 0.00 0.00 0.00 31 1 -0.18 0.01 -0.13 0.09 -0.21 0.32 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1118.2369 1123.2233 1125.9478 Red. masses -- 1.8876 1.7763 1.6260 Frc consts -- 1.3907 1.3203 1.2146 IR Inten -- 9.2361 16.0311 5.9771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 3 6 0.00 -0.01 -0.02 0.02 0.00 0.02 -0.06 -0.01 -0.07 4 6 -0.03 0.01 0.04 0.01 -0.01 -0.03 -0.04 0.03 0.10 5 6 0.05 0.00 0.01 -0.03 0.00 0.00 0.11 -0.02 -0.01 6 6 0.05 -0.02 -0.02 -0.01 0.00 0.01 0.04 -0.02 -0.04 7 6 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.02 0.05 8 1 -0.21 -0.02 -0.04 0.03 -0.01 -0.01 -0.12 0.01 0.03 9 6 0.06 0.01 0.02 -0.01 0.00 0.00 0.02 0.01 0.01 10 7 -0.04 0.03 -0.03 0.03 -0.01 -0.05 0.00 -0.04 -0.01 11 6 0.04 -0.06 0.16 -0.08 -0.07 0.09 -0.04 -0.04 -0.04 12 6 0.04 0.02 -0.14 0.07 0.05 -0.07 0.01 0.03 0.03 13 1 -0.28 0.35 -0.26 -0.24 0.07 -0.06 0.03 -0.16 0.11 14 1 -0.18 0.19 0.03 -0.23 0.26 -0.14 -0.04 0.06 -0.14 15 1 0.10 -0.13 0.27 0.04 -0.26 0.20 -0.05 -0.06 -0.06 16 1 -0.24 -0.06 0.18 0.04 0.01 0.05 0.21 0.01 -0.08 17 1 0.12 -0.13 0.00 -0.22 0.03 0.13 -0.19 0.08 0.11 18 6 -0.07 -0.04 -0.03 0.08 0.05 0.10 0.01 0.04 0.03 19 6 0.05 0.02 0.01 -0.06 -0.06 -0.07 -0.01 -0.02 -0.02 20 1 -0.11 0.02 -0.08 0.14 -0.08 0.25 0.02 -0.03 0.08 21 1 -0.06 -0.02 -0.13 0.09 0.14 0.09 0.02 0.06 0.00 22 1 -0.03 -0.12 0.19 0.00 0.27 -0.33 -0.01 0.08 -0.06 23 1 0.03 0.16 0.07 -0.05 -0.18 -0.05 -0.02 0.04 -0.01 24 1 0.08 -0.31 -0.07 -0.09 0.34 0.15 -0.02 0.08 0.03 25 8 -0.01 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 26 1 0.11 -0.04 -0.04 -0.12 0.04 0.10 0.43 -0.11 -0.34 27 1 -0.18 0.02 0.00 0.04 -0.01 -0.02 -0.15 0.03 0.09 28 1 -0.04 -0.04 -0.14 0.06 0.04 0.14 -0.22 -0.14 -0.53 29 1 0.01 0.00 0.00 0.01 0.01 0.02 -0.05 -0.03 -0.07 30 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.01 -0.03 31 1 0.00 0.00 0.01 -0.02 0.00 -0.01 0.09 0.02 0.05 43 44 45 A A A Frequencies -- 1135.8534 1191.5660 1201.6778 Red. masses -- 1.6079 1.1512 1.8591 Frc consts -- 1.2222 0.9630 1.5817 IR Inten -- 15.0042 0.0352 18.8661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.01 0.00 0.00 0.05 0.01 0.04 2 6 0.00 0.00 -0.02 -0.02 0.00 0.00 -0.10 -0.01 -0.09 3 6 -0.06 0.00 -0.03 -0.01 -0.01 -0.05 -0.03 0.00 0.00 4 6 0.03 0.00 0.02 0.07 0.00 0.03 0.03 0.00 0.02 5 6 0.01 -0.02 -0.03 -0.02 0.02 0.04 -0.03 0.00 -0.02 6 6 -0.09 0.03 0.02 0.00 -0.01 -0.01 -0.08 0.01 0.03 7 6 0.03 0.00 0.05 -0.03 0.00 -0.01 -0.01 0.00 -0.01 8 1 0.43 0.05 0.14 -0.21 0.00 -0.05 0.64 0.00 0.14 9 6 -0.07 -0.03 0.00 0.01 0.00 0.00 0.11 0.03 -0.01 10 7 0.02 0.06 -0.01 0.00 0.00 0.00 0.07 -0.02 -0.01 11 6 0.03 0.07 0.06 -0.01 -0.01 0.00 -0.07 -0.04 0.00 12 6 -0.01 -0.05 -0.04 0.00 0.00 0.00 0.03 0.02 0.01 13 1 -0.04 0.19 -0.14 0.00 -0.01 0.01 -0.05 -0.08 0.06 14 1 0.05 -0.07 0.19 -0.01 0.01 -0.02 -0.06 0.08 -0.10 15 1 0.06 0.07 0.10 0.00 -0.01 0.00 -0.02 -0.10 0.00 16 1 -0.29 0.00 0.10 0.02 0.00 -0.01 0.03 0.07 -0.06 17 1 0.23 -0.09 -0.15 -0.02 0.00 0.02 -0.18 0.04 0.11 18 6 0.06 -0.05 0.01 -0.01 0.00 0.00 -0.10 0.02 0.00 19 6 -0.04 0.00 -0.01 0.01 0.00 0.00 0.07 0.00 0.00 20 1 0.09 0.02 -0.04 -0.02 0.00 0.01 -0.14 -0.02 0.03 21 1 0.03 -0.05 0.12 -0.01 0.01 -0.03 -0.05 0.06 -0.21 22 1 0.05 0.04 -0.15 -0.01 -0.01 0.03 -0.07 -0.04 0.21 23 1 0.00 -0.20 -0.05 0.00 0.01 0.03 0.02 0.10 0.18 24 1 -0.05 0.11 0.07 0.01 -0.01 -0.02 0.09 -0.11 -0.16 25 8 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 26 1 0.23 -0.06 -0.28 -0.32 0.12 0.36 0.09 -0.05 -0.13 27 1 0.30 -0.01 0.09 0.65 -0.02 0.17 0.23 0.00 0.07 28 1 -0.14 -0.06 -0.24 -0.14 -0.12 -0.45 0.03 0.06 0.21 29 1 -0.03 -0.02 -0.04 0.02 0.00 0.03 0.08 0.02 0.11 30 1 0.04 -0.01 -0.02 0.00 0.01 0.02 0.07 0.02 0.07 31 1 0.08 0.02 0.05 -0.02 0.00 0.00 0.11 0.01 0.07 46 47 48 A A A Frequencies -- 1261.5975 1274.1470 1313.8068 Red. masses -- 2.6609 2.3092 2.2319 Frc consts -- 2.4953 2.2087 2.2698 IR Inten -- 23.1572 16.3075 5.9060 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 -0.04 -0.01 -0.04 -0.03 0.02 0.04 2 6 -0.11 -0.01 -0.09 0.12 0.02 0.12 0.11 -0.06 -0.14 3 6 -0.02 0.00 -0.02 0.02 0.00 0.02 0.01 0.02 0.06 4 6 0.00 0.02 0.06 0.02 -0.02 -0.08 -0.10 0.00 -0.04 5 6 0.01 0.00 0.01 -0.02 0.00 0.01 0.02 -0.02 -0.05 6 6 0.08 -0.02 -0.05 -0.12 0.03 0.03 0.01 0.07 0.20 7 6 -0.01 -0.01 -0.01 0.02 0.00 0.02 -0.08 0.00 -0.03 8 1 0.23 0.00 0.04 -0.13 0.01 -0.01 -0.48 0.00 -0.12 9 6 0.04 0.00 0.01 -0.01 -0.02 -0.01 0.03 0.02 -0.02 10 7 -0.15 0.17 0.07 0.04 0.15 0.03 0.00 -0.01 0.00 11 6 0.05 -0.09 -0.06 -0.05 -0.07 -0.03 0.00 -0.01 0.00 12 6 0.03 0.07 0.03 0.05 0.08 0.03 0.00 0.01 0.01 13 1 0.02 -0.17 0.13 -0.04 -0.22 0.17 0.00 -0.02 0.02 14 1 -0.04 0.10 -0.22 -0.07 0.15 -0.24 -0.01 0.02 -0.03 15 1 -0.05 -0.12 -0.05 -0.06 -0.19 -0.05 -0.01 -0.01 -0.01 16 1 0.02 0.12 -0.14 -0.12 0.23 -0.17 -0.07 0.06 -0.03 17 1 0.27 -0.23 0.24 0.25 -0.27 0.29 0.04 -0.03 0.03 18 6 0.09 -0.09 -0.02 -0.04 -0.08 0.00 0.01 0.01 0.00 19 6 -0.07 0.01 -0.01 0.05 0.01 -0.01 -0.03 0.00 0.00 20 1 0.13 0.02 -0.04 -0.10 0.00 0.00 0.05 0.00 0.00 21 1 0.04 -0.09 0.20 -0.04 0.01 -0.16 0.02 -0.01 0.08 22 1 0.06 0.00 -0.20 -0.03 -0.04 0.13 0.01 0.02 -0.07 23 1 0.00 -0.05 -0.19 0.05 -0.22 0.21 -0.02 0.16 -0.11 24 1 -0.04 -0.30 0.28 0.02 0.04 -0.14 0.01 -0.21 0.12 25 8 -0.02 -0.02 -0.01 0.00 -0.05 -0.02 0.01 -0.02 0.00 26 1 -0.09 0.04 0.12 0.13 -0.04 -0.16 0.19 -0.10 -0.23 27 1 0.00 0.02 0.07 -0.04 -0.03 -0.10 0.53 -0.03 0.11 28 1 0.05 0.06 0.20 -0.05 -0.06 -0.22 0.06 0.06 0.21 29 1 0.08 0.02 0.12 -0.08 -0.02 -0.12 -0.05 -0.08 -0.09 30 1 0.07 0.03 0.07 -0.10 -0.03 -0.08 0.11 -0.03 -0.10 31 1 0.11 0.00 0.07 -0.14 0.00 -0.09 0.14 0.04 0.06 49 50 51 A A A Frequencies -- 1324.5389 1341.9835 1354.6464 Red. masses -- 1.5741 2.0526 1.3788 Frc consts -- 1.6271 2.1779 1.4907 IR Inten -- 95.5299 1.0534 15.0967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.10 0.06 -0.02 -0.03 0.02 0.00 0.01 3 6 -0.02 0.00 -0.01 0.06 0.04 0.15 0.00 0.00 0.00 4 6 -0.04 0.02 0.05 -0.09 0.00 -0.02 0.00 -0.01 -0.02 5 6 0.03 -0.01 -0.02 0.12 -0.04 -0.11 -0.01 0.00 0.01 6 6 0.10 -0.01 -0.01 0.02 0.01 0.04 -0.03 0.02 0.02 7 6 0.01 0.00 0.01 -0.15 0.01 -0.03 0.00 0.00 0.00 8 1 -0.19 0.00 -0.05 0.55 -0.01 0.15 -0.03 0.00 -0.01 9 6 -0.12 -0.03 0.00 -0.01 0.00 0.00 0.06 0.01 0.00 10 7 0.00 0.04 0.00 -0.01 0.01 0.01 -0.05 0.11 0.05 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.04 13 1 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.02 0.10 -0.10 14 1 0.00 0.01 0.01 0.00 0.00 0.01 0.02 -0.05 0.13 15 1 0.00 -0.03 0.02 0.00 0.00 0.01 0.05 0.02 0.08 16 1 0.06 -0.04 0.02 0.05 -0.03 0.01 0.65 -0.40 0.14 17 1 0.09 -0.06 0.02 -0.01 0.01 0.00 -0.36 0.25 -0.11 18 6 -0.02 -0.05 0.02 0.00 -0.01 0.00 0.01 -0.03 -0.02 19 6 0.07 0.01 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 20 1 -0.12 0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.01 0.04 21 1 -0.06 0.02 -0.21 -0.01 0.00 -0.03 -0.01 -0.02 -0.03 22 1 -0.02 -0.04 0.15 0.00 0.00 0.01 0.01 -0.04 0.01 23 1 0.05 -0.38 0.25 0.01 -0.07 0.03 0.05 -0.25 0.13 24 1 -0.05 0.61 -0.33 -0.01 0.07 -0.03 -0.02 -0.05 0.04 25 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 26 1 -0.04 0.04 0.05 -0.34 0.12 0.38 0.08 -0.02 -0.09 27 1 0.06 0.01 0.08 -0.21 0.01 -0.05 0.07 -0.01 -0.01 28 1 0.05 0.07 0.24 -0.14 -0.12 -0.45 0.00 0.00 -0.01 29 1 0.03 -0.03 0.05 -0.02 0.00 -0.03 -0.02 0.00 -0.03 30 1 0.10 0.01 0.01 0.00 -0.01 -0.03 -0.02 -0.01 -0.02 31 1 0.13 0.01 0.06 0.00 0.00 0.00 -0.03 0.00 -0.01 52 53 54 A A A Frequencies -- 1385.5445 1402.5803 1412.1520 Red. masses -- 1.4156 1.2541 1.2832 Frc consts -- 1.6012 1.4536 1.5077 IR Inten -- 60.8328 8.5596 0.2610 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 0.11 0.01 0.11 2 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 7 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.02 9 6 -0.05 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 10 7 0.05 -0.03 0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 11 6 -0.10 0.08 -0.02 -0.05 0.02 -0.01 0.01 0.00 0.00 12 6 0.02 0.03 -0.04 0.00 0.03 -0.05 -0.01 0.01 -0.01 13 1 -0.05 -0.19 0.07 0.00 -0.19 0.06 0.03 -0.04 0.01 14 1 0.07 -0.01 0.19 0.12 -0.05 0.19 0.03 -0.02 0.03 15 1 0.03 -0.17 0.18 0.01 -0.17 0.18 0.00 -0.03 0.04 16 1 0.30 -0.27 0.12 0.23 -0.17 0.07 -0.03 0.01 0.00 17 1 0.46 -0.32 0.12 0.13 -0.11 0.06 0.01 -0.01 0.01 18 6 -0.02 0.07 -0.03 0.00 -0.08 0.04 0.00 0.00 0.00 19 6 0.00 -0.01 -0.04 -0.01 -0.01 0.08 0.00 0.00 -0.01 20 1 -0.02 -0.04 0.16 -0.01 0.05 -0.34 0.00 0.00 0.03 21 1 0.08 -0.02 0.11 -0.15 0.09 -0.19 0.01 -0.02 0.02 22 1 -0.09 0.00 0.10 0.14 0.15 -0.25 -0.01 -0.02 0.03 23 1 0.03 -0.16 0.14 -0.07 0.50 -0.30 0.00 -0.04 0.01 24 1 0.02 -0.39 0.20 0.03 0.21 -0.17 0.00 0.02 -0.01 25 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.03 0.02 0.04 0.01 -0.02 -0.01 -0.01 0.01 0.02 27 1 -0.03 0.00 0.01 0.01 0.00 0.00 0.03 0.00 0.03 28 1 0.00 0.01 0.02 0.00 0.00 -0.01 0.02 0.02 0.07 29 1 0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.23 0.08 -0.48 30 1 0.02 0.01 0.01 -0.02 -0.01 0.00 -0.40 -0.30 -0.32 31 1 0.03 0.00 0.01 -0.02 0.00 -0.01 -0.44 0.19 -0.27 55 56 57 A A A Frequencies -- 1416.2812 1419.0113 1453.9508 Red. masses -- 1.3231 1.3141 1.9861 Frc consts -- 1.5637 1.5590 2.4737 IR Inten -- 41.2420 12.0050 107.8810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.01 0.02 2 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.08 -0.02 -0.05 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 -0.02 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.05 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 -0.02 6 6 -0.01 0.00 0.01 0.00 0.00 0.01 -0.04 -0.02 -0.08 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.06 8 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.07 0.03 0.05 9 6 0.03 0.01 0.00 0.01 0.00 -0.01 -0.12 -0.04 0.01 10 7 -0.03 -0.01 -0.01 0.00 0.00 -0.01 0.14 0.10 0.00 11 6 0.06 -0.04 0.02 -0.03 0.02 -0.01 -0.01 -0.05 0.05 12 6 -0.07 0.09 -0.08 0.02 -0.01 0.01 -0.01 0.02 -0.01 13 1 0.28 -0.41 0.13 -0.06 0.05 -0.02 -0.06 -0.04 0.02 14 1 0.36 -0.22 0.28 -0.05 0.04 -0.02 0.09 -0.06 0.08 15 1 -0.02 -0.26 0.43 0.01 0.02 -0.05 -0.05 -0.06 -0.04 16 1 -0.21 0.13 -0.04 0.09 -0.11 0.04 0.15 0.27 -0.12 17 1 -0.17 0.12 -0.04 0.07 -0.05 0.06 -0.30 0.15 -0.33 18 6 0.00 0.01 0.00 0.00 -0.08 0.06 -0.03 -0.04 -0.01 19 6 0.00 0.02 -0.03 -0.01 0.09 -0.09 -0.01 0.01 -0.01 20 1 0.03 -0.01 0.14 0.05 0.01 0.44 0.01 -0.01 0.11 21 1 0.05 -0.06 0.08 0.12 -0.34 0.29 -0.01 -0.08 0.03 22 1 -0.04 -0.11 0.11 -0.06 -0.40 0.26 0.02 -0.06 -0.03 23 1 0.01 -0.12 0.05 -0.07 0.35 -0.22 0.07 0.38 0.02 24 1 -0.01 0.09 -0.02 0.03 0.25 -0.17 -0.05 -0.27 0.17 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 26 1 0.02 -0.01 -0.02 0.01 -0.02 -0.02 -0.18 0.08 0.23 27 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.09 0.02 0.03 28 1 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.03 0.06 0.21 29 1 0.02 0.00 0.05 0.00 0.01 0.01 0.04 -0.15 0.04 30 1 0.04 0.03 0.04 0.00 0.01 0.02 0.18 -0.06 -0.18 31 1 0.04 -0.02 0.03 0.00 -0.01 0.01 0.00 0.11 -0.07 58 59 60 A A A Frequencies -- 1474.8336 1486.1643 1491.6250 Red. masses -- 1.6914 1.0830 1.0523 Frc consts -- 2.1677 1.4094 1.3795 IR Inten -- 72.1237 13.4835 7.8976 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.02 0.01 0.00 0.00 -0.02 -0.04 0.00 2 6 -0.11 0.02 0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 3 6 0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.10 0.02 0.08 0.01 0.00 0.01 0.00 0.00 0.00 7 6 0.02 -0.02 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.03 -0.08 -0.01 0.00 -0.01 -0.02 0.00 0.00 9 6 -0.09 -0.02 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 10 7 0.06 0.04 0.01 0.04 0.01 -0.01 0.01 0.01 0.00 11 6 -0.01 -0.03 0.04 0.01 0.01 -0.04 -0.02 -0.01 0.00 12 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.02 -0.01 13 1 -0.13 -0.02 0.02 0.17 0.04 -0.03 0.33 -0.03 -0.02 14 1 0.06 -0.04 0.08 -0.02 0.00 -0.12 -0.17 0.10 -0.12 15 1 -0.06 -0.06 -0.11 0.04 0.03 0.13 0.14 0.22 0.26 16 1 0.17 0.26 -0.11 -0.25 -0.29 0.12 0.06 0.06 -0.03 17 1 -0.07 0.01 -0.33 -0.12 0.11 0.41 0.01 -0.04 -0.05 18 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.01 19 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 20 1 0.00 -0.01 0.04 -0.14 -0.02 0.15 -0.08 0.00 -0.03 21 1 -0.01 -0.02 0.00 -0.14 -0.24 -0.14 0.03 -0.03 0.05 22 1 0.01 -0.02 -0.01 0.15 -0.02 -0.20 -0.05 0.08 0.03 23 1 0.07 0.13 0.09 0.23 0.24 0.28 -0.04 0.00 -0.07 24 1 -0.07 -0.08 0.12 -0.27 0.06 0.30 0.05 -0.04 -0.05 25 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 26 1 0.11 -0.05 -0.16 -0.01 0.00 0.00 0.00 0.00 0.01 27 1 0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 28 1 -0.03 -0.05 -0.21 0.00 0.00 -0.01 -0.01 0.00 -0.01 29 1 -0.13 0.33 -0.13 -0.02 0.05 -0.02 -0.04 0.47 0.26 30 1 -0.39 0.10 0.35 -0.06 0.01 0.05 -0.20 -0.14 -0.15 31 1 0.08 -0.20 0.18 0.02 -0.03 0.03 0.39 0.31 -0.20 61 62 63 A A A Frequencies -- 1491.9027 1496.1277 1500.7409 Red. masses -- 1.0600 1.0430 1.0918 Frc consts -- 1.3901 1.3756 1.4488 IR Inten -- 5.2574 3.0443 17.8874 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 10 7 0.02 0.01 0.00 0.01 0.00 0.00 -0.03 -0.03 0.00 11 6 -0.02 -0.02 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.02 12 6 -0.02 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 13 1 0.45 -0.04 -0.03 0.12 -0.02 0.00 -0.03 -0.10 0.05 14 1 -0.24 0.15 -0.15 -0.09 0.06 -0.04 -0.09 0.08 0.11 15 1 0.20 0.30 0.35 0.06 0.09 0.10 0.04 0.11 -0.01 16 1 0.10 0.10 -0.05 0.00 -0.02 0.01 0.13 0.20 -0.09 17 1 0.03 -0.06 -0.09 0.02 -0.02 0.05 0.13 -0.11 -0.24 18 6 0.00 0.00 0.01 -0.02 0.00 -0.01 0.00 0.04 0.01 19 6 0.01 0.00 0.00 -0.04 0.00 0.01 0.00 0.04 0.03 20 1 -0.09 0.00 -0.03 0.67 0.05 0.01 -0.04 -0.02 0.31 21 1 0.03 -0.04 0.05 -0.02 0.47 -0.16 -0.30 -0.32 -0.35 22 1 -0.05 0.08 0.02 0.11 -0.46 0.06 0.35 -0.23 -0.35 23 1 -0.05 0.01 -0.07 0.06 0.04 0.12 -0.02 -0.14 0.02 24 1 0.06 -0.05 -0.05 -0.07 0.02 0.03 0.02 -0.01 0.01 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.03 27 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 28 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.03 29 1 0.01 -0.30 -0.22 -0.01 0.02 0.00 0.05 -0.07 0.07 30 1 0.09 0.12 0.16 -0.02 0.00 0.00 0.10 -0.04 -0.10 31 1 -0.27 -0.26 0.18 0.01 0.00 0.00 -0.03 0.07 -0.08 64 65 66 A A A Frequencies -- 1506.3058 1510.1470 1523.1040 Red. masses -- 1.3869 1.0686 1.3358 Frc consts -- 1.8541 1.4359 1.8259 IR Inten -- 7.2749 10.7127 66.1201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.01 0.00 0.01 2 6 0.10 -0.01 -0.01 0.02 0.00 0.00 -0.05 0.00 -0.03 3 6 -0.02 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.01 0.03 4 6 -0.06 0.01 0.02 -0.01 0.00 0.00 0.05 0.00 0.01 5 6 0.06 0.00 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.03 6 6 -0.06 -0.02 -0.07 -0.01 0.00 -0.01 0.02 0.01 0.04 7 6 -0.02 0.02 0.05 0.00 0.00 0.01 0.03 -0.01 -0.01 8 1 0.02 0.02 0.07 0.01 0.00 0.01 -0.10 0.00 -0.05 9 6 0.02 0.00 0.01 0.01 0.00 0.00 -0.08 0.00 0.00 10 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.05 0.01 11 6 0.00 0.01 0.00 0.03 -0.01 -0.02 0.03 -0.01 -0.03 12 6 0.00 0.00 0.00 0.03 -0.01 -0.04 0.00 0.00 -0.01 13 1 0.00 0.04 -0.02 -0.25 -0.41 0.18 -0.06 -0.10 0.04 14 1 0.05 -0.04 -0.04 -0.32 0.27 0.53 -0.05 0.04 0.14 15 1 -0.02 -0.06 -0.01 0.11 0.38 -0.12 0.02 0.08 -0.04 16 1 -0.03 -0.04 0.02 -0.09 0.00 -0.02 -0.22 -0.22 0.08 17 1 0.00 0.01 0.05 -0.05 0.05 0.06 -0.21 0.18 0.32 18 6 0.00 0.02 0.02 0.01 -0.01 -0.01 -0.02 0.03 0.05 19 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.02 0.00 0.10 -0.03 0.00 -0.06 0.04 0.00 0.08 21 1 -0.10 -0.08 -0.12 0.06 0.03 0.07 -0.07 -0.03 -0.09 22 1 0.12 -0.09 -0.11 -0.07 0.06 0.06 0.08 -0.07 -0.08 23 1 -0.12 -0.13 -0.13 0.08 0.07 0.09 -0.28 -0.21 -0.33 24 1 0.15 -0.09 -0.12 -0.10 0.08 0.08 0.37 -0.32 -0.28 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 26 1 -0.06 0.04 0.14 -0.01 0.01 0.02 -0.04 0.00 -0.01 27 1 0.13 0.01 0.08 0.02 0.00 0.01 -0.14 0.00 -0.04 28 1 0.08 0.07 0.25 0.02 0.01 0.05 -0.06 -0.03 -0.11 29 1 -0.22 0.29 -0.24 -0.03 0.04 -0.04 0.02 -0.02 0.01 30 1 -0.39 0.13 0.37 -0.06 0.02 0.05 0.02 -0.01 -0.02 31 1 0.17 -0.25 0.27 0.03 -0.04 0.04 -0.02 0.01 -0.01 67 68 69 A A A Frequencies -- 1539.5997 1664.4018 1686.0622 Red. masses -- 2.4741 6.1886 6.4432 Frc consts -- 3.4553 10.1008 10.7920 IR Inten -- 9.6089 11.7417 6.1856 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.01 0.03 0.03 0.00 0.02 2 6 0.01 -0.04 -0.14 0.08 -0.09 -0.28 -0.26 0.02 -0.05 3 6 -0.09 0.03 0.05 0.04 0.09 0.33 0.17 0.03 0.16 4 6 0.20 -0.01 0.06 0.05 -0.05 -0.16 -0.31 0.01 -0.08 5 6 -0.02 -0.03 -0.11 -0.19 0.10 0.28 0.21 -0.04 -0.05 6 6 -0.11 0.04 0.09 0.04 -0.09 -0.27 -0.24 0.00 -0.08 7 6 0.09 0.00 0.04 -0.03 0.04 0.11 0.38 -0.02 0.09 8 1 -0.39 0.02 -0.08 -0.02 0.04 0.12 -0.47 0.02 -0.13 9 6 0.08 0.02 -0.01 -0.01 -0.06 0.00 0.06 -0.02 0.00 10 7 -0.04 -0.03 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 11 6 -0.01 0.00 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 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.09 0.07 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 17 1 0.10 -0.08 -0.11 -0.01 0.01 0.02 0.00 0.00 0.00 18 6 0.01 -0.01 -0.01 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 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.07 0.04 0.08 0.00 0.01 0.01 0.01 0.00 0.01 24 1 -0.11 0.13 0.06 0.00 -0.01 0.01 -0.01 0.02 0.01 25 8 0.00 -0.01 0.00 -0.01 0.05 0.02 -0.01 0.01 0.00 26 1 -0.30 0.06 0.15 0.34 -0.10 -0.28 -0.06 0.07 0.24 27 1 -0.54 0.03 -0.12 0.02 -0.06 -0.19 0.31 -0.01 0.07 28 1 -0.18 -0.01 -0.13 -0.21 -0.09 -0.39 0.04 -0.08 -0.26 29 1 -0.10 0.12 -0.13 -0.08 0.03 -0.12 0.07 -0.05 0.06 30 1 -0.14 0.05 0.16 -0.05 0.03 0.08 0.07 0.00 0.00 31 1 0.13 -0.10 0.16 0.11 -0.05 0.13 -0.07 0.01 -0.03 70 71 72 A A A Frequencies -- 1755.7531 3050.1900 3052.2870 Red. masses -- 11.2856 1.0370 1.0355 Frc consts -- 20.4976 5.6841 5.6841 IR Inten -- 279.4656 18.8404 10.4818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 0.01 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.14 0.68 0.34 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.07 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.18 0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.03 17 1 0.17 -0.12 -0.16 0.00 0.00 0.00 -0.02 -0.02 0.00 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 20 1 0.00 0.01 -0.05 0.00 0.01 0.00 -0.04 0.53 0.08 21 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.47 -0.11 -0.28 22 1 -0.01 0.00 0.02 -0.01 0.00 -0.01 -0.48 -0.19 -0.32 23 1 0.03 0.08 0.02 0.00 0.00 0.00 -0.03 0.01 0.02 24 1 -0.06 0.02 0.01 0.00 0.00 0.00 0.08 0.04 0.06 25 8 0.08 -0.42 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.00 -0.02 0.42 0.14 -0.23 -0.01 0.00 0.01 30 1 0.00 0.00 0.00 0.11 -0.61 0.32 0.00 0.01 -0.01 31 1 0.00 0.00 0.01 -0.13 0.35 0.34 0.00 -0.01 -0.01 73 74 75 A A A Frequencies -- 3058.5931 3068.8871 3077.1787 Red. masses -- 1.0364 1.0686 1.0625 Frc consts -- 5.7123 5.9297 5.9279 IR Inten -- 22.0201 22.7800 20.9045 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 0.01 0.01 0.01 -0.02 0.02 0.01 -0.06 12 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.04 0.28 0.60 0.00 0.00 0.01 0.00 -0.01 -0.02 14 1 -0.27 -0.35 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 15 1 0.54 -0.17 -0.17 0.05 -0.02 -0.02 0.13 -0.04 -0.04 16 1 0.00 -0.04 -0.08 0.02 0.13 0.28 0.04 0.31 0.66 17 1 0.01 0.02 0.00 -0.17 -0.23 0.01 -0.30 -0.42 0.01 18 6 0.00 0.00 0.00 -0.04 -0.03 -0.05 0.02 0.01 0.02 19 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 20 1 0.00 0.01 0.00 0.01 -0.15 -0.02 -0.01 0.04 0.01 21 1 0.01 0.00 0.00 -0.08 0.02 0.05 0.03 -0.01 -0.02 22 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.02 0.03 23 1 0.00 0.00 0.00 -0.19 0.03 0.10 0.09 -0.02 -0.05 24 1 -0.01 0.00 0.00 0.65 0.29 0.48 -0.30 -0.13 -0.22 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 -- 3114.4367 3119.3472 3125.3874 Red. masses -- 1.0991 1.1033 1.1008 Frc consts -- 6.2810 6.3253 6.3350 IR Inten -- 9.4580 5.2299 12.6283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.02 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 -0.01 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 -0.04 -0.06 -0.03 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 -0.15 -0.32 0.00 -0.02 -0.04 14 1 0.00 0.00 0.00 -0.15 -0.19 0.02 -0.02 -0.02 0.00 15 1 0.00 0.00 0.00 0.25 -0.07 -0.07 0.02 -0.01 -0.01 16 1 0.00 0.00 0.00 0.02 0.19 0.43 0.00 0.01 0.02 17 1 0.00 0.00 0.00 0.42 0.57 -0.03 0.05 0.06 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 19 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 0.01 0.01 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.11 -0.02 21 1 0.00 0.00 0.00 -0.06 0.02 0.04 0.61 -0.14 -0.38 22 1 0.00 0.00 0.00 -0.06 -0.03 -0.04 0.46 0.19 0.33 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.25 0.05 0.14 24 1 0.00 0.00 0.00 0.03 0.02 0.02 0.02 0.01 0.01 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 0.43 0.12 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.12 0.61 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.13 0.32 0.35 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3131.8239 3131.9049 3134.9680 Red. masses -- 1.1036 1.1027 1.1031 Frc consts -- 6.3773 6.3727 6.3875 IR Inten -- 19.9914 25.1812 8.6288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.06 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 0.02 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 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.05 0.03 0.06 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.05 -0.23 -0.50 0.01 0.04 0.08 0.00 0.00 0.00 14 1 0.07 0.11 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 15 1 0.62 -0.20 -0.18 -0.11 0.03 0.03 0.00 0.00 0.00 16 1 -0.02 -0.13 -0.31 0.00 0.03 0.06 0.00 0.00 0.00 17 1 -0.15 -0.21 0.01 0.04 0.05 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 -0.01 -0.01 -0.01 -0.08 -0.04 0.00 0.00 0.00 20 1 -0.01 0.14 0.02 -0.06 0.79 0.10 0.00 -0.01 0.00 21 1 -0.04 0.01 0.03 -0.23 0.04 0.13 0.00 0.00 0.00 22 1 0.07 0.02 0.04 0.39 0.14 0.25 -0.01 0.00 0.00 23 1 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 24 1 0.01 0.01 0.01 0.10 0.04 0.08 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 0.00 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 -0.02 0.00 0.00 29 1 0.00 0.00 0.00 0.01 0.00 0.00 0.60 0.20 -0.31 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.48 -0.48 82 83 84 A A A Frequencies -- 3155.7997 3162.3680 3179.2710 Red. masses -- 1.1026 1.0948 1.0879 Frc consts -- 6.4698 6.4506 6.4786 IR Inten -- 10.6950 15.0492 3.5286 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 -0.07 0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.06 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.13 0.29 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.51 0.69 -0.04 0.02 0.03 0.00 0.00 0.00 0.00 15 1 0.24 -0.09 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.06 0.13 0.00 0.01 0.01 0.00 0.00 0.00 17 1 0.14 0.20 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.08 0.01 0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 -0.08 -0.01 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.19 -0.04 -0.12 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.10 0.04 0.07 0.00 0.00 0.00 23 1 -0.04 0.01 0.03 0.79 -0.15 -0.45 0.01 0.00 -0.01 24 1 0.00 0.00 0.00 0.17 0.08 0.14 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 0.00 0.00 0.00 0.02 0.00 0.02 -0.17 -0.02 -0.16 27 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.10 0.13 0.41 28 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.81 -0.16 -0.23 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 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 85 86 87 A A A Frequencies -- 3183.2109 3190.7029 3206.9921 Red. masses -- 1.0912 1.0904 1.0972 Frc consts -- 6.5147 6.5407 6.6487 IR Inten -- 1.6348 6.5581 8.3365 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 -0.03 0.01 0.01 0.03 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.03 0.02 -0.02 -0.07 5 6 0.00 0.00 0.00 -0.05 -0.01 -0.05 -0.04 0.00 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.22 0.34 0.91 -0.01 0.02 0.06 0.01 -0.01 -0.03 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 -0.02 0.00 0.01 -0.01 0.00 0.00 24 1 0.00 0.00 0.00 -0.01 0.00 -0.01 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 -0.03 0.00 -0.03 0.61 0.08 0.56 0.37 0.05 0.33 27 1 -0.01 0.02 0.05 0.08 -0.10 -0.34 -0.18 0.23 0.76 28 1 -0.03 0.00 0.01 0.39 -0.08 -0.11 -0.27 0.05 0.07 29 1 -0.01 0.00 0.00 0.01 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 0.01 0.02 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 -- 1442.538234635.474564779.30961 X 0.99993 0.00513 0.01078 Y -0.00398 0.99456 -0.10405 Z -0.01125 0.10400 0.99451 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06004 0.01868 0.01812 Rotational constants (GHZ): 1.25109 0.38933 0.37762 Zero-point vibrational energy 708396.0 (Joules/Mol) 169.31070 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.38 76.99 85.56 105.59 125.94 (Kelvin) 161.21 206.93 262.70 299.93 306.44 325.02 405.03 455.08 516.35 528.80 565.05 642.08 679.36 750.99 763.68 860.07 934.38 1021.08 1057.54 1119.32 1148.88 1154.36 1182.77 1226.03 1343.79 1346.45 1388.10 1392.39 1451.94 1474.57 1476.19 1510.04 1538.15 1585.10 1608.89 1616.07 1619.99 1634.24 1714.40 1728.94 1815.16 1833.21 1890.27 1905.71 1930.81 1949.03 1993.49 2018.00 2031.77 2037.71 2041.64 2091.91 2121.95 2138.26 2146.11 2146.51 2152.59 2159.23 2167.24 2172.76 2191.40 2215.14 2394.70 2425.86 2526.13 4388.54 4391.55 4400.63 4415.44 4427.37 4480.97 4488.04 4496.73 4505.99 4506.11 4510.51 4540.49 4549.94 4574.26 4579.92 4590.70 4614.14 Zero-point correction= 0.269814 (Hartree/Particle) Thermal correction to Energy= 0.284582 Thermal correction to Enthalpy= 0.285526 Thermal correction to Gibbs Free Energy= 0.226999 Sum of electronic and zero-point Energies= -597.189178 Sum of electronic and thermal Energies= -597.174410 Sum of electronic and thermal Enthalpies= -597.173466 Sum of electronic and thermal Free Energies= -597.231993 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 178.578 54.179 123.180 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.649 Rotational 0.889 2.981 31.836 Vibrational 176.800 48.217 49.695 Vibration 1 0.594 1.983 5.687 Vibration 2 0.596 1.976 4.683 Vibration 3 0.597 1.974 4.475 Vibration 4 0.599 1.967 4.060 Vibration 5 0.601 1.958 3.715 Vibration 6 0.607 1.939 3.233 Vibration 7 0.616 1.909 2.752 Vibration 8 0.630 1.863 2.302 Vibration 9 0.642 1.828 2.057 Vibration 10 0.644 1.821 2.018 Vibration 11 0.650 1.802 1.911 Vibration 12 0.681 1.708 1.525 Vibration 13 0.703 1.643 1.329 Vibration 14 0.734 1.557 1.127 Vibration 15 0.740 1.539 1.090 Vibration 16 0.760 1.486 0.990 Vibration 17 0.806 1.369 0.807 Vibration 18 0.829 1.312 0.731 Vibration 19 0.877 1.201 0.605 Vibration 20 0.886 1.182 0.585 Vibration 21 0.956 1.037 0.453 Q Log10(Q) Ln(Q) Total Bot 0.387155-104 -104.412115 -240.417780 Total V=0 0.493566D+20 19.693345 45.345604 Vib (Bot) 0.184202-118 -118.734707 -273.396766 Vib (Bot) 1 0.642148D+01 0.807635 1.859649 Vib (Bot) 2 0.386206D+01 0.586819 1.351200 Vib (Bot) 3 0.347279D+01 0.540679 1.244959 Vib (Bot) 4 0.280899D+01 0.448550 1.032825 Vib (Bot) 5 0.234995D+01 0.371059 0.854395 Vib (Bot) 6 0.182712D+01 0.261767 0.602740 Vib (Bot) 7 0.141232D+01 0.149934 0.345236 Vib (Bot) 8 0.109903D+01 0.041010 0.094428 Vib (Bot) 9 0.953345D+00 -0.020750 -0.047778 Vib (Bot) 10 0.931419D+00 -0.030855 -0.071046 Vib (Bot) 11 0.873438D+00 -0.058768 -0.135318 Vib (Bot) 12 0.682430D+00 -0.165942 -0.382096 Vib (Bot) 13 0.595641D+00 -0.225016 -0.518118 Vib (Bot) 14 0.511110D+00 -0.291486 -0.671170 Vib (Bot) 15 0.496179D+00 -0.304361 -0.700818 Vib (Bot) 16 0.456239D+00 -0.340808 -0.784739 Vib (Bot) 17 0.385430D+00 -0.414055 -0.953396 Vib (Bot) 18 0.356570D+00 -0.447855 -1.031225 Vib (Bot) 19 0.308683D+00 -0.510487 -1.175439 Vib (Bot) 20 0.301085D+00 -0.521310 -1.200361 Vib (Bot) 21 0.250361D+00 -0.601434 -1.384852 Vib (V=0) 0.234830D+06 5.370754 12.366618 Vib (V=0) 1 0.694092D+01 0.841417 1.937434 Vib (V=0) 2 0.439429D+01 0.642889 1.480306 Vib (V=0) 3 0.400860D+01 0.602993 1.388443 Vib (V=0) 4 0.335314D+01 0.525452 1.209898 Vib (V=0) 5 0.290256D+01 0.462781 1.065592 Vib (V=0) 6 0.239430D+01 0.379178 0.873090 Vib (V=0) 7 0.199822D+01 0.300643 0.692256 Vib (V=0) 8 0.170742D+01 0.232341 0.534984 Vib (V=0) 9 0.157651D+01 0.197696 0.455211 Vib (V=0) 10 0.155714D+01 0.192327 0.442850 Vib (V=0) 11 0.150643D+01 0.177948 0.409740 Vib (V=0) 12 0.134600D+01 0.129044 0.297135 Vib (V=0) 13 0.127768D+01 0.106422 0.245047 Vib (V=0) 14 0.121501D+01 0.084578 0.194749 Vib (V=0) 15 0.120441D+01 0.080774 0.185990 Vib (V=0) 16 0.117687D+01 0.070729 0.162859 Vib (V=0) 17 0.113131D+01 0.053583 0.123379 Vib (V=0) 18 0.111412D+01 0.046932 0.108064 Vib (V=0) 19 0.108761D+01 0.036473 0.083983 Vib (V=0) 20 0.108365D+01 0.034891 0.080339 Vib (V=0) 21 0.105918D+01 0.024969 0.057494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103861D+09 8.016452 18.458563 Rotational 0.202367D+07 6.306140 14.520423 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006663 -0.000010885 0.000006330 2 6 0.000016745 0.000004712 -0.000002138 3 6 -0.000021087 -0.000002410 -0.000016476 4 6 -0.000018668 0.000000404 0.000002849 5 6 0.000020278 0.000007180 0.000001724 6 6 -0.000029356 0.000002282 -0.000042494 7 6 -0.000005415 -0.000002878 0.000022255 8 1 0.000001794 -0.000006399 -0.000001069 9 6 0.000015627 -0.000005860 0.000011755 10 7 0.000010908 -0.000005640 -0.000001409 11 6 -0.000006262 -0.000002469 -0.000002203 12 6 0.000014255 0.000005484 0.000000303 13 1 -0.000000739 0.000005401 -0.000002712 14 1 -0.000001270 -0.000003440 -0.000001700 15 1 0.000001965 -0.000002492 0.000001275 16 1 0.000013506 -0.000001363 0.000012405 17 1 0.000002308 0.000002536 0.000012307 18 6 -0.000007271 0.000000846 0.000005987 19 6 0.000012220 0.000013007 0.000013966 20 1 0.000003791 0.000001989 0.000007331 21 1 0.000012708 -0.000001368 0.000007544 22 1 0.000002050 -0.000009136 0.000010450 23 1 -0.000002294 0.000003684 -0.000001006 24 1 0.000008357 0.000000270 0.000005072 25 8 0.000004408 0.000009691 -0.000013130 26 1 -0.000005781 0.000005064 -0.000008008 27 1 -0.000002713 0.000008876 -0.000009069 28 1 -0.000008675 0.000001676 -0.000006958 29 1 -0.000011987 -0.000007740 -0.000006344 30 1 -0.000007141 -0.000003243 -0.000003244 31 1 -0.000005596 -0.000007782 -0.000003594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042494 RMS 0.000009869 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026076 RMS 0.000006226 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 0.00134 0.00224 0.00235 0.00337 Eigenvalues --- 0.00580 0.01035 0.01596 0.01723 0.01787 Eigenvalues --- 0.01959 0.02082 0.02366 0.02578 0.02674 Eigenvalues --- 0.02841 0.02904 0.04282 0.04318 0.04421 Eigenvalues --- 0.04448 0.04473 0.04506 0.04998 0.05091 Eigenvalues --- 0.05562 0.05623 0.05827 0.08219 0.08416 Eigenvalues --- 0.10890 0.11518 0.11744 0.12009 0.12091 Eigenvalues --- 0.12199 0.12329 0.12383 0.12432 0.13480 Eigenvalues --- 0.13580 0.13651 0.14446 0.16098 0.16207 Eigenvalues --- 0.16334 0.18056 0.18546 0.19030 0.19456 Eigenvalues --- 0.19964 0.22388 0.22824 0.23866 0.25292 Eigenvalues --- 0.27440 0.28925 0.29749 0.30591 0.32526 Eigenvalues --- 0.33289 0.33670 0.33764 0.33961 0.34040 Eigenvalues --- 0.34119 0.34200 0.34296 0.34422 0.34506 Eigenvalues --- 0.34791 0.34836 0.35110 0.35746 0.35913 Eigenvalues --- 0.36016 0.36172 0.36884 0.37536 0.42708 Eigenvalues --- 0.43168 0.44979 0.48488 0.48740 0.51461 Eigenvalues --- 0.53010 0.83939 Angle between quadratic step and forces= 84.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00100532 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84124 -0.00001 0.00000 -0.00003 -0.00003 2.84121 R2 2.05815 0.00000 0.00000 -0.00002 -0.00002 2.05812 R3 2.06276 0.00000 0.00000 -0.00001 -0.00001 2.06275 R4 2.05741 0.00000 0.00000 0.00001 0.00001 2.05742 R5 2.63093 -0.00002 0.00000 -0.00010 -0.00010 2.63083 R6 2.62713 0.00000 0.00000 0.00006 0.00006 2.62719 R7 2.62133 0.00000 0.00000 0.00005 0.00005 2.62138 R8 2.04703 0.00000 0.00000 -0.00001 -0.00001 2.04702 R9 2.61987 -0.00002 0.00000 -0.00009 -0.00009 2.61978 R10 2.04412 0.00000 0.00000 -0.00001 -0.00001 2.04411 R11 2.62677 0.00000 0.00000 0.00007 0.00007 2.62684 R12 2.04585 0.00000 0.00000 -0.00001 -0.00001 2.04584 R13 2.62504 -0.00003 0.00000 -0.00012 -0.00012 2.62492 R14 2.83864 -0.00002 0.00000 -0.00007 -0.00007 2.83857 R15 2.04700 -0.00001 0.00000 -0.00001 -0.00001 2.04699 R16 2.58104 0.00001 0.00000 -0.00001 -0.00001 2.58102 R17 2.30331 0.00001 0.00000 0.00002 0.00002 2.30333 R18 2.76774 0.00000 0.00000 -0.00002 -0.00002 2.76772 R19 2.75870 -0.00001 0.00000 -0.00004 -0.00004 2.75865 R20 2.87380 -0.00001 0.00000 -0.00001 -0.00001 2.87378 R21 2.06124 -0.00001 0.00000 -0.00005 -0.00005 2.06119 R22 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R23 2.05996 -0.00001 0.00000 -0.00001 -0.00001 2.05995 R24 2.05584 0.00000 0.00000 -0.00001 -0.00001 2.05583 R25 2.05955 0.00000 0.00000 0.00000 0.00000 2.05955 R26 2.87922 -0.00002 0.00000 -0.00005 -0.00005 2.87917 R27 2.05037 -0.00001 0.00000 -0.00001 -0.00001 2.05035 R28 2.06196 0.00000 0.00000 0.00001 0.00001 2.06198 R29 2.05955 0.00000 0.00000 -0.00001 -0.00001 2.05954 R30 2.06000 -0.00001 0.00000 -0.00002 -0.00002 2.05998 R31 2.06103 -0.00001 0.00000 -0.00002 -0.00002 2.06101 A1 1.93955 0.00000 0.00000 -0.00001 -0.00001 1.93954 A2 1.93175 0.00000 0.00000 0.00004 0.00004 1.93179 A3 1.93947 0.00000 0.00000 0.00002 0.00002 1.93949 A4 1.87794 0.00000 0.00000 0.00002 0.00002 1.87795 A5 1.89298 0.00000 0.00000 -0.00002 -0.00002 1.89296 A6 1.87987 0.00000 0.00000 -0.00004 -0.00004 1.87983 A7 2.10899 0.00000 0.00000 0.00007 0.00007 2.10906 A8 2.10883 0.00000 0.00000 -0.00008 -0.00008 2.10875 A9 2.06535 0.00000 0.00000 0.00001 0.00001 2.06535 A10 2.11063 0.00000 0.00000 0.00001 0.00001 2.11064 A11 2.08228 0.00000 0.00000 -0.00001 -0.00001 2.08227 A12 2.09019 0.00000 0.00000 -0.00001 -0.00001 2.09018 A13 2.09710 0.00000 0.00000 -0.00001 -0.00001 2.09709 A14 2.09293 0.00000 0.00000 -0.00002 -0.00002 2.09291 A15 2.09312 0.00000 0.00000 0.00003 0.00003 2.09316 A16 2.08751 0.00000 0.00000 0.00000 0.00000 2.08750 A17 2.10335 0.00001 0.00000 0.00008 0.00008 2.10343 A18 2.09203 -0.00001 0.00000 -0.00008 -0.00008 2.09196 A19 2.09087 0.00000 0.00000 0.00002 0.00002 2.09088 A20 2.13092 -0.00003 0.00000 -0.00021 -0.00021 2.13071 A21 2.05734 0.00002 0.00000 0.00019 0.00019 2.05752 A22 2.11441 0.00000 0.00000 -0.00002 -0.00002 2.11440 A23 2.09847 0.00000 0.00000 -0.00004 -0.00004 2.09843 A24 2.07011 0.00000 0.00000 0.00006 0.00006 2.07017 A25 2.06716 0.00000 0.00000 0.00001 0.00001 2.06717 A26 2.08800 -0.00002 0.00000 -0.00006 -0.00006 2.08795 A27 2.12761 0.00002 0.00000 0.00004 0.00004 2.12766 A28 2.02412 0.00000 0.00000 0.00005 0.00005 2.02417 A29 2.15231 0.00001 0.00000 0.00016 0.00016 2.15246 A30 2.03730 -0.00001 0.00000 0.00001 0.00001 2.03731 A31 1.95142 0.00000 0.00000 -0.00003 -0.00003 1.95139 A32 1.90555 0.00000 0.00000 -0.00002 -0.00002 1.90553 A33 1.87322 0.00001 0.00000 0.00006 0.00006 1.87328 A34 1.91908 0.00000 0.00000 -0.00001 -0.00001 1.91907 A35 1.92542 0.00000 0.00000 -0.00003 -0.00003 1.92539 A36 1.88751 0.00000 0.00000 0.00004 0.00004 1.88754 A37 1.93058 0.00000 0.00000 0.00001 0.00001 1.93059 A38 1.91846 0.00000 0.00000 -0.00001 -0.00001 1.91845 A39 1.92550 -0.00001 0.00000 -0.00005 -0.00005 1.92545 A40 1.90208 0.00000 0.00000 0.00003 0.00003 1.90212 A41 1.89321 0.00000 0.00000 -0.00001 -0.00001 1.89320 A42 1.89331 0.00000 0.00000 0.00003 0.00003 1.89334 A43 1.95954 0.00000 0.00000 0.00004 0.00004 1.95958 A44 1.91086 0.00000 0.00000 -0.00004 -0.00004 1.91082 A45 1.87662 0.00000 0.00000 0.00007 0.00007 1.87669 A46 1.91386 0.00000 0.00000 -0.00006 -0.00006 1.91380 A47 1.93072 0.00000 0.00000 -0.00002 -0.00002 1.93070 A48 1.86976 0.00000 0.00000 0.00002 0.00002 1.86977 A49 1.93169 0.00000 0.00000 -0.00001 -0.00001 1.93168 A50 1.94040 0.00000 0.00000 0.00003 0.00003 1.94043 A51 1.92003 0.00001 0.00000 0.00007 0.00007 1.92010 A52 1.88941 0.00000 0.00000 -0.00004 -0.00004 1.88936 A53 1.89245 0.00000 0.00000 -0.00003 -0.00003 1.89242 A54 1.88854 0.00000 0.00000 -0.00001 -0.00001 1.88853 D1 -0.56438 0.00000 0.00000 0.00312 0.00312 -0.56125 D2 2.58432 0.00000 0.00000 0.00317 0.00317 2.58749 D3 1.52118 0.00000 0.00000 0.00316 0.00316 1.52434 D4 -1.61332 0.00000 0.00000 0.00321 0.00321 -1.61011 D5 -2.67408 0.00000 0.00000 0.00315 0.00315 -2.67094 D6 0.47461 0.00000 0.00000 0.00319 0.00319 0.47780 D7 -3.13143 0.00000 0.00000 0.00001 0.00001 -3.13142 D8 0.02443 0.00000 0.00000 0.00006 0.00006 0.02449 D9 0.00324 0.00000 0.00000 -0.00004 -0.00004 0.00320 D10 -3.12408 0.00000 0.00000 0.00001 0.00001 -3.12407 D11 3.10642 0.00000 0.00000 -0.00003 -0.00003 3.10639 D12 -0.05629 0.00000 0.00000 -0.00004 -0.00004 -0.05633 D13 -0.02825 0.00000 0.00000 0.00001 0.00001 -0.02823 D14 3.09223 0.00000 0.00000 0.00001 0.00001 3.09224 D15 0.01749 0.00000 0.00000 0.00002 0.00002 0.01751 D16 -3.11599 0.00000 0.00000 0.00009 0.00009 -3.11591 D17 -3.13844 0.00000 0.00000 -0.00003 -0.00003 -3.13847 D18 0.01126 0.00000 0.00000 0.00003 0.00003 0.01130 D19 -0.01342 0.00000 0.00000 0.00002 0.00002 -0.01340 D20 -3.12889 0.00000 0.00000 0.00002 0.00002 -3.12887 D21 3.12006 0.00000 0.00000 -0.00004 -0.00004 3.12002 D22 0.00459 0.00000 0.00000 -0.00004 -0.00004 0.00455 D23 -0.01118 0.00000 0.00000 -0.00004 -0.00004 -0.01122 D24 -3.05401 0.00000 0.00000 0.00010 0.00010 -3.05391 D25 3.10446 0.00000 0.00000 -0.00004 -0.00004 3.10442 D26 0.06163 0.00000 0.00000 0.00010 0.00010 0.06173 D27 0.03247 0.00000 0.00000 0.00003 0.00003 0.03250 D28 -3.08834 0.00000 0.00000 0.00003 0.00003 -3.08831 D29 3.07943 0.00000 0.00000 -0.00014 -0.00014 3.07929 D30 -0.04139 0.00000 0.00000 -0.00013 -0.00013 -0.04151 D31 -0.89921 0.00000 0.00000 -0.00008 -0.00008 -0.89929 D32 2.21216 0.00000 0.00000 -0.00019 -0.00019 2.21197 D33 2.33933 0.00000 0.00000 0.00007 0.00007 2.33940 D34 -0.83248 0.00000 0.00000 -0.00004 -0.00004 -0.83253 D35 3.09938 0.00000 0.00000 -0.00039 -0.00039 3.09899 D36 -0.44767 0.00000 0.00000 0.00024 0.00024 -0.44743 D37 -0.01127 0.00000 0.00000 -0.00026 -0.00026 -0.01154 D38 2.72487 0.00000 0.00000 0.00036 0.00036 2.72523 D39 -1.35656 0.00000 0.00000 0.00007 0.00007 -1.35649 D40 0.77093 0.00000 0.00000 0.00002 0.00002 0.77095 D41 2.81292 0.00000 0.00000 0.00009 0.00009 2.81301 D42 2.16300 0.00000 0.00000 -0.00055 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IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 1 days 5 hours 1 minutes 36.3 seconds. File lengths (MBytes): RWF= 842 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 04:29:16 2016.