Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567380/Gau-21348.inp" -scrdir="/scratch/webmo-5066/567380/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21349. 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; ----------------- 3.Camphor Opt+Vib ----------------- 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 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 C 7 B11 6 A10 5 D9 0 H 12 B12 7 A11 6 D10 0 H 12 B13 7 A12 6 D11 0 H 12 B14 7 A13 6 D12 0 C 6 B15 5 A14 4 D13 0 H 16 B16 6 A15 5 D14 0 H 16 B17 6 A16 5 D15 0 H 16 B18 6 A17 5 D16 0 O 5 B19 4 A18 3 D17 0 H 4 B20 3 A19 2 D18 0 H 4 B21 3 A20 2 D19 0 H 3 B22 2 A21 1 D20 0 H 2 B23 1 A22 6 D21 0 H 2 B24 1 A23 6 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.54347 B2 1.5463 B3 1.54389 B4 1.51918 B5 1.52821 B6 1.54604 B7 1.54281 B8 1.11353 B9 1.1117 B10 1.11372 B11 1.54123 B12 1.11048 B13 1.11346 B14 1.1137 B15 1.52519 B16 1.11319 B17 1.11371 B18 1.1134 B19 1.20767 B20 1.1144 B21 1.11411 B22 1.11621 B23 1.11537 B24 1.11508 B25 1.11495 B26 1.11588 A1 102.76594 A2 106.60464 A3 99.82639 A4 106.99826 A5 100.88002 A6 114.34619 A7 110.98876 A8 114.63729 A9 110.35876 A10 115.21298 A11 114.83623 A12 110.96854 A13 110.28631 A14 113.97647 A15 110.8499 A16 110.87922 A17 111.33901 A18 126.0811 A19 113.41129 A20 112.44226 A21 113.64258 A22 112.45729 A23 111.74018 A24 111.45492 A25 112.35803 D1 72.47036 D2 -72.35858 D3 -0.56778 D4 -35.17389 D5 -63.90646 D6 -75.76299 D7 43.81146 D8 165.02878 D9 171.67361 D10 -48.74587 D11 71.35143 D12 -169.4207 D13 -161.89622 D14 177.86778 D15 -62.61656 D16 57.70843 D17 179.17959 D18 46.39204 D19 170.20981 D20 -161.98058 D21 122.93399 D22 -117.19971 D23 121.32118 D24 -118.24632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5435 estimate D2E/DX2 ! ! R2 R(1,6) 1.5443 estimate D2E/DX2 ! ! R3 R(1,26) 1.115 estimate D2E/DX2 ! ! R4 R(1,27) 1.1159 estimate D2E/DX2 ! ! R5 R(2,3) 1.5463 estimate D2E/DX2 ! ! R6 R(2,24) 1.1154 estimate D2E/DX2 ! ! R7 R(2,25) 1.1151 estimate D2E/DX2 ! ! R8 R(3,4) 1.5439 estimate D2E/DX2 ! ! R9 R(3,7) 1.55 estimate D2E/DX2 ! ! R10 R(3,23) 1.1162 estimate D2E/DX2 ! ! R11 R(4,5) 1.5192 estimate D2E/DX2 ! ! R12 R(4,21) 1.1144 estimate D2E/DX2 ! ! R13 R(4,22) 1.1141 estimate D2E/DX2 ! ! R14 R(5,6) 1.5282 estimate D2E/DX2 ! ! R15 R(5,20) 1.2077 estimate D2E/DX2 ! ! R16 R(6,7) 1.546 estimate D2E/DX2 ! ! R17 R(6,16) 1.5252 estimate D2E/DX2 ! ! R18 R(7,8) 1.5428 estimate D2E/DX2 ! ! R19 R(7,12) 1.5412 estimate D2E/DX2 ! ! R20 R(8,9) 1.1135 estimate D2E/DX2 ! ! R21 R(8,10) 1.1117 estimate D2E/DX2 ! ! R22 R(8,11) 1.1137 estimate D2E/DX2 ! ! R23 R(12,13) 1.1105 estimate D2E/DX2 ! ! R24 R(12,14) 1.1135 estimate D2E/DX2 ! ! R25 R(12,15) 1.1137 estimate D2E/DX2 ! ! R26 R(16,17) 1.1132 estimate D2E/DX2 ! ! R27 R(16,18) 1.1137 estimate D2E/DX2 ! ! R28 R(16,19) 1.1134 estimate D2E/DX2 ! ! A1 A(2,1,6) 102.892 estimate D2E/DX2 ! ! A2 A(2,1,26) 111.4549 estimate D2E/DX2 ! ! A3 A(2,1,27) 112.358 estimate D2E/DX2 ! ! A4 A(6,1,26) 111.3293 estimate D2E/DX2 ! ! A5 A(6,1,27) 111.6046 estimate D2E/DX2 ! ! A6 A(26,1,27) 107.2684 estimate D2E/DX2 ! ! A7 A(1,2,3) 102.7659 estimate D2E/DX2 ! ! A8 A(1,2,24) 112.4573 estimate D2E/DX2 ! ! A9 A(1,2,25) 111.7402 estimate D2E/DX2 ! ! A10 A(3,2,24) 112.3302 estimate D2E/DX2 ! ! A11 A(3,2,25) 111.0421 estimate D2E/DX2 ! ! A12 A(24,2,25) 106.618 estimate D2E/DX2 ! ! A13 A(2,3,4) 106.6046 estimate D2E/DX2 ! ! A14 A(2,3,7) 103.4337 estimate D2E/DX2 ! ! A15 A(2,3,23) 113.6426 estimate D2E/DX2 ! ! A16 A(4,3,7) 103.9016 estimate D2E/DX2 ! ! A17 A(4,3,23) 113.3152 estimate D2E/DX2 ! ! A18 A(7,3,23) 114.8969 estimate D2E/DX2 ! ! A19 A(3,4,5) 99.8264 estimate D2E/DX2 ! ! A20 A(3,4,21) 113.4113 estimate D2E/DX2 ! ! A21 A(3,4,22) 112.4423 estimate D2E/DX2 ! ! A22 A(5,4,21) 111.5378 estimate D2E/DX2 ! ! A23 A(5,4,22) 110.7567 estimate D2E/DX2 ! ! A24 A(21,4,22) 108.6855 estimate D2E/DX2 ! ! A25 A(4,5,6) 106.9983 estimate D2E/DX2 ! ! A26 A(4,5,20) 126.0811 estimate D2E/DX2 ! ! A27 A(6,5,20) 126.9201 estimate D2E/DX2 ! ! A28 A(1,6,5) 103.7814 estimate D2E/DX2 ! ! A29 A(1,6,7) 104.2775 estimate D2E/DX2 ! ! A30 A(1,6,16) 114.722 estimate D2E/DX2 ! ! A31 A(5,6,7) 100.88 estimate D2E/DX2 ! ! A32 A(5,6,16) 113.9765 estimate D2E/DX2 ! ! A33 A(7,6,16) 117.3755 estimate D2E/DX2 ! ! A34 A(3,7,6) 92.1672 estimate D2E/DX2 ! ! A35 A(3,7,8) 114.0952 estimate D2E/DX2 ! ! A36 A(3,7,12) 113.9554 estimate D2E/DX2 ! ! A37 A(6,7,8) 114.3462 estimate D2E/DX2 ! ! A38 A(6,7,12) 115.213 estimate D2E/DX2 ! ! A39 A(8,7,12) 106.8767 estimate D2E/DX2 ! ! A40 A(7,8,9) 110.9888 estimate D2E/DX2 ! ! A41 A(7,8,10) 114.6373 estimate D2E/DX2 ! ! A42 A(7,8,11) 110.3588 estimate D2E/DX2 ! ! A43 A(9,8,10) 105.6369 estimate D2E/DX2 ! ! A44 A(9,8,11) 107.61 estimate D2E/DX2 ! ! A45 A(10,8,11) 107.2563 estimate D2E/DX2 ! ! A46 A(7,12,13) 114.8362 estimate D2E/DX2 ! ! A47 A(7,12,14) 110.9685 estimate D2E/DX2 ! ! A48 A(7,12,15) 110.2863 estimate D2E/DX2 ! ! A49 A(13,12,14) 105.9408 estimate D2E/DX2 ! ! A50 A(13,12,15) 106.7763 estimate D2E/DX2 ! ! A51 A(14,12,15) 107.6736 estimate D2E/DX2 ! ! A52 A(6,16,17) 110.8499 estimate D2E/DX2 ! ! A53 A(6,16,18) 110.8792 estimate D2E/DX2 ! ! A54 A(6,16,19) 111.339 estimate D2E/DX2 ! ! A55 A(17,16,18) 107.657 estimate D2E/DX2 ! ! A56 A(17,16,19) 107.927 estimate D2E/DX2 ! ! A57 A(18,16,19) 108.0423 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.9237 estimate D2E/DX2 ! ! D2 D(6,1,2,24) 122.934 estimate D2E/DX2 ! ! D3 D(6,1,2,25) -117.1997 estimate D2E/DX2 ! ! D4 D(26,1,2,3) 121.3212 estimate D2E/DX2 ! ! D5 D(26,1,2,24) -117.6685 estimate D2E/DX2 ! ! D6 D(26,1,2,25) 2.1978 estimate D2E/DX2 ! ! D7 D(27,1,2,3) -118.2463 estimate D2E/DX2 ! ! D8 D(27,1,2,24) 2.764 estimate D2E/DX2 ! ! D9 D(27,1,2,25) 122.6303 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -71.6109 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 33.6349 estimate D2E/DX2 ! ! D12 D(2,1,6,16) 163.3906 estimate D2E/DX2 ! ! D13 D(26,1,6,5) 168.9044 estimate D2E/DX2 ! ! D14 D(26,1,6,7) -85.8498 estimate D2E/DX2 ! ! D15 D(26,1,6,16) 43.9059 estimate D2E/DX2 ! ! D16 D(27,1,6,5) 49.0768 estimate D2E/DX2 ! ! D17 D(27,1,6,7) 154.3227 estimate D2E/DX2 ! ! D18 D(27,1,6,16) -75.9216 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 72.4704 estimate D2E/DX2 ! ! D20 D(1,2,3,7) -36.7371 estimate D2E/DX2 ! ! D21 D(1,2,3,23) -161.9806 estimate D2E/DX2 ! ! D22 D(24,2,3,4) -48.6269 estimate D2E/DX2 ! ! D23 D(24,2,3,7) -157.8343 estimate D2E/DX2 ! ! D24 D(24,2,3,23) 76.9222 estimate D2E/DX2 ! ! D25 D(25,2,3,4) -167.9203 estimate D2E/DX2 ! ! D26 D(25,2,3,7) 82.8723 estimate D2E/DX2 ! ! D27 D(25,2,3,23) -42.3712 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -72.3586 estimate D2E/DX2 ! ! D29 D(2,3,4,21) 46.392 estimate D2E/DX2 ! ! D30 D(2,3,4,22) 170.2098 estimate D2E/DX2 ! ! D31 D(7,3,4,5) 36.5192 estimate D2E/DX2 ! ! D32 D(7,3,4,21) 155.2698 estimate D2E/DX2 ! ! D33 D(7,3,4,22) -80.9124 estimate D2E/DX2 ! ! D34 D(23,3,4,5) 161.8941 estimate D2E/DX2 ! ! D35 D(23,3,4,21) -79.3553 estimate D2E/DX2 ! ! D36 D(23,3,4,22) 44.4625 estimate D2E/DX2 ! ! D37 D(2,3,7,6) 54.6272 estimate D2E/DX2 ! ! D38 D(2,3,7,8) 172.5865 estimate D2E/DX2 ! ! D39 D(2,3,7,12) -64.2729 estimate D2E/DX2 ! ! D40 D(4,3,7,6) -56.5829 estimate D2E/DX2 ! ! D41 D(4,3,7,8) 61.3764 estimate D2E/DX2 ! ! D42 D(4,3,7,12) -175.4829 estimate D2E/DX2 ! ! D43 D(23,3,7,6) 179.0581 estimate D2E/DX2 ! ! D44 D(23,3,7,8) -62.9826 estimate D2E/DX2 ! ! D45 D(23,3,7,12) 60.158 estimate D2E/DX2 ! ! D46 D(3,4,5,6) -0.5678 estimate D2E/DX2 ! ! D47 D(3,4,5,20) 179.1796 estimate D2E/DX2 ! ! D48 D(21,4,5,6) -120.6918 estimate D2E/DX2 ! ! D49 D(21,4,5,20) 59.0555 estimate D2E/DX2 ! ! D50 D(22,4,5,6) 118.1159 estimate D2E/DX2 ! ! D51 D(22,4,5,20) -62.1367 estimate D2E/DX2 ! ! D52 D(4,5,6,1) 72.6277 estimate D2E/DX2 ! ! D53 D(4,5,6,7) -35.1739 estimate D2E/DX2 ! ! D54 D(4,5,6,16) -161.8962 estimate D2E/DX2 ! ! D55 D(20,5,6,1) -107.1169 estimate D2E/DX2 ! ! D56 D(20,5,6,7) 145.0815 estimate D2E/DX2 ! ! D57 D(20,5,6,16) 18.3592 estimate D2E/DX2 ! ! D58 D(1,6,7,3) -53.5718 estimate D2E/DX2 ! ! D59 D(1,6,7,8) -171.3174 estimate D2E/DX2 ! ! D60 D(1,6,7,12) 64.2626 estimate D2E/DX2 ! ! D61 D(5,6,7,3) 53.8391 estimate D2E/DX2 ! ! D62 D(5,6,7,8) -63.9065 estimate D2E/DX2 ! ! D63 D(5,6,7,12) 171.6736 estimate D2E/DX2 ! ! D64 D(16,6,7,3) 178.277 estimate D2E/DX2 ! ! D65 D(16,6,7,8) 60.5313 estimate D2E/DX2 ! ! D66 D(16,6,7,12) -63.8886 estimate D2E/DX2 ! ! D67 D(1,6,16,17) -62.6743 estimate D2E/DX2 ! ! D68 D(1,6,16,18) 56.8414 estimate D2E/DX2 ! ! D69 D(1,6,16,19) 177.1664 estimate D2E/DX2 ! ! D70 D(5,6,16,17) 177.8678 estimate D2E/DX2 ! ! D71 D(5,6,16,18) -62.6166 estimate D2E/DX2 ! ! D72 D(5,6,16,19) 57.7084 estimate D2E/DX2 ! ! D73 D(7,6,16,17) 60.2922 estimate D2E/DX2 ! ! D74 D(7,6,16,18) 179.8078 estimate D2E/DX2 ! ! D75 D(7,6,16,19) -59.8672 estimate D2E/DX2 ! ! D76 D(3,7,8,9) 179.8879 estimate D2E/DX2 ! ! D77 D(3,7,8,10) -60.5377 estimate D2E/DX2 ! ! D78 D(3,7,8,11) 60.6796 estimate D2E/DX2 ! ! D79 D(6,7,8,9) -75.763 estimate D2E/DX2 ! ! D80 D(6,7,8,10) 43.8115 estimate D2E/DX2 ! ! D81 D(6,7,8,11) 165.0288 estimate D2E/DX2 ! ! D82 D(12,7,8,9) 52.984 estimate D2E/DX2 ! ! D83 D(12,7,8,10) 172.5585 estimate D2E/DX2 ! ! D84 D(12,7,8,11) -66.2242 estimate D2E/DX2 ! ! D85 D(3,7,12,13) 56.0235 estimate D2E/DX2 ! ! D86 D(3,7,12,14) 176.1208 estimate D2E/DX2 ! ! D87 D(3,7,12,15) -64.6513 estimate D2E/DX2 ! ! D88 D(6,7,12,13) -48.7459 estimate D2E/DX2 ! ! D89 D(6,7,12,14) 71.3514 estimate D2E/DX2 ! ! D90 D(6,7,12,15) -169.4207 estimate D2E/DX2 ! ! D91 D(8,7,12,13) -176.9898 estimate D2E/DX2 ! ! D92 D(8,7,12,14) -56.8924 estimate D2E/DX2 ! ! D93 D(8,7,12,15) 62.3354 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 162 maximum allowed number of steps= 162. 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 1.543472 3 6 0 1.508074 0.000000 1.885156 4 6 0 2.036829 1.410802 1.548034 5 6 0 2.010842 1.341678 0.030649 6 6 0 1.504484 -0.050531 -0.344546 7 6 0 2.126255 -0.901784 0.786390 8 6 0 3.668833 -0.928516 0.787655 9 1 0 4.056913 -1.591523 -0.018419 10 1 0 4.149604 0.059760 0.620188 11 1 0 4.048763 -1.320482 1.758422 12 6 0 1.653300 -2.367655 0.840578 13 1 0 0.552350 -2.504628 0.792494 14 1 0 2.071692 -2.953003 -0.009193 15 1 0 1.996253 -2.849403 1.784305 16 6 0 1.816581 -0.457248 -1.780995 17 1 0 1.459639 -1.491459 -1.986407 18 1 0 1.313481 0.223705 -2.504556 19 1 0 2.911225 -0.426218 -1.982129 20 8 0 2.327693 2.226984 -0.727183 21 1 0 1.386640 2.230651 1.931418 22 1 0 3.074684 1.575681 1.918059 23 1 0 1.729780 -0.316307 2.932404 24 1 0 -0.531055 0.883464 1.969540 25 1 0 -0.504099 -0.904818 1.956496 26 1 0 -0.539428 -0.886464 -0.407814 27 1 0 -0.488406 0.909107 -0.424474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543472 0.000000 3 C 2.414145 1.546297 0.000000 4 C 2.921548 2.477712 1.543890 0.000000 5 C 2.417545 2.851704 2.343517 1.519181 0.000000 6 C 1.544260 2.414672 2.230277 2.449642 1.528207 7 C 2.439792 2.430503 1.550047 2.436422 2.370145 8 C 3.865602 3.859241 2.595290 2.951953 2.911319 9 H 4.357961 4.629362 3.557123 3.943155 3.576658 10 H 4.196119 4.251498 2.929402 2.673954 2.562259 11 H 4.607408 4.264078 2.866154 3.398832 3.771661 12 C 3.007618 2.972079 2.591915 3.863202 3.813526 13 H 2.684455 2.672494 2.894906 4.255010 4.183501 14 H 3.607245 3.927200 3.553371 4.633461 4.295297 15 H 3.909971 3.487424 2.892679 4.266945 4.543202 16 C 2.584761 3.815905 3.707414 3.823684 2.560455 17 H 2.881112 4.100615 4.149192 4.609614 3.521222 18 H 2.836913 4.261668 4.399714 4.284381 2.857174 19 H 3.547637 4.592032 4.135986 4.074464 2.826202 20 O 3.302485 3.941255 3.529242 2.434618 1.207672 21 H 3.260207 2.655010 2.234433 1.114397 2.189252 22 H 3.951633 3.475165 2.222189 1.114113 2.179182 23 H 3.419237 2.240830 1.116213 2.234651 3.353817 24 H 2.222974 1.115375 2.223887 2.655142 3.229628 25 H 2.213750 1.115079 2.207403 3.461973 3.883370 26 H 1.114950 2.210050 3.199342 3.967351 3.414783 27 H 1.115883 2.222123 3.185403 3.243346 2.576915 6 7 8 9 10 6 C 0.000000 7 C 1.546042 0.000000 8 C 2.595601 1.542811 0.000000 9 H 2.999317 2.202476 1.113526 0.000000 10 H 2.817718 2.246360 1.111699 1.772892 0.000000 11 H 3.536751 2.194583 1.113721 1.797414 1.791875 12 C 2.606862 1.541234 2.477155 2.667885 3.488904 13 H 2.867405 2.246402 3.492366 3.711240 4.421087 14 H 2.976328 2.200779 2.698958 2.407242 3.713567 15 H 3.550708 2.192250 2.735077 3.013038 3.802016 16 C 1.525192 2.623924 3.201702 3.067953 3.387620 17 H 2.184946 2.912129 3.590664 3.260187 4.054198 18 H 2.185711 3.571786 4.208795 4.123391 4.223091 19 H 2.191287 2.916683 2.915129 2.554739 2.922637 20 O 2.451767 3.481475 3.748409 4.251299 3.135542 21 H 3.224545 3.416177 4.061642 5.053834 3.750475 22 H 3.198355 2.884099 2.811019 3.840039 2.266702 23 H 3.295420 2.259502 2.955448 3.968511 3.367984 24 H 3.220366 3.412953 4.724318 5.579157 4.940426 25 H 3.171594 2.878875 4.333603 5.017438 4.936911 26 H 2.209154 2.920997 4.374972 4.666378 4.892765 27 H 2.213347 3.403229 4.704121 5.203648 4.829476 11 12 13 14 15 11 H 0.000000 12 C 2.770785 0.000000 13 H 3.815773 1.110479 0.000000 14 H 3.114225 1.113460 1.775427 0.000000 15 H 2.559505 1.113696 1.785333 1.798071 0.000000 16 C 4.272621 3.247917 3.523194 3.071344 4.297215 17 H 4.555935 2.965986 3.093861 2.533791 4.043543 18 H 5.295212 4.245062 4.346684 4.110133 5.320198 19 H 4.010664 3.649552 4.193162 3.313900 4.571108 20 O 4.660991 4.901366 5.277254 5.235772 5.673371 21 H 4.441551 4.733441 4.941261 5.577234 5.118615 22 H 3.059751 4.327956 4.927270 5.022875 4.556564 23 H 2.786447 2.930804 3.279375 3.965105 2.793871 24 H 5.086913 4.076241 3.746781 5.040650 4.511751 25 H 4.576087 2.835408 2.242850 3.833235 3.172195 26 H 5.092391 2.925828 2.291544 3.353718 3.884353 27 H 5.506542 4.113932 3.770647 4.652145 5.017832 16 17 18 19 20 16 C 0.000000 17 H 1.113190 0.000000 18 H 1.113709 1.797673 0.000000 19 H 1.113401 1.800516 1.802253 0.000000 20 O 2.928628 4.020694 2.863705 2.992470 0.000000 21 H 4.603441 5.404515 4.869399 4.969825 2.820240 22 H 4.404387 5.221166 4.948656 4.387001 2.824800 23 H 4.716305 5.064450 5.479549 5.055741 4.496488 24 H 4.623356 5.025200 4.884171 5.401873 4.153287 25 H 4.422072 4.443748 4.947540 5.235099 5.002936 26 H 2.760549 2.618060 3.010328 3.820641 4.244518 27 H 3.003339 3.463702 2.836073 3.970752 3.123915 21 22 23 24 25 21 H 0.000000 22 H 1.810707 0.000000 23 H 2.758027 2.533236 0.000000 24 H 2.343911 3.671944 2.734581 0.000000 25 H 3.661515 4.354544 2.507780 1.788533 0.000000 26 H 4.347200 4.953146 4.078166 2.963870 2.364645 27 H 3.288237 4.315946 4.206021 2.394531 2.993257 26 27 26 H 0.000000 27 H 1.796374 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097747 0.681173 -1.613472 2 6 0 -0.463027 1.843169 -0.766356 3 6 0 -0.510471 1.237501 0.655596 4 6 0 0.951338 1.140094 1.142652 5 6 0 1.437007 -0.009879 0.276859 6 6 0 0.252433 -0.455504 -0.579656 7 6 0 -0.918736 -0.236771 0.405618 8 6 0 -0.865612 -1.127162 1.664446 9 1 0 -1.169792 -2.171745 1.427256 10 1 0 0.139052 -1.206839 2.133677 11 1 0 -1.563626 -0.741224 2.441751 12 6 0 -2.326141 -0.402212 -0.200387 13 1 0 -2.492085 0.146981 -1.151183 14 1 0 -2.540659 -1.471774 -0.423576 15 1 0 -3.099732 -0.044681 0.516584 16 6 0 0.411837 -1.847814 -1.181547 17 1 0 -0.493787 -2.134653 -1.761860 18 1 0 1.282609 -1.883157 -1.874985 19 1 0 0.569450 -2.615485 -0.390661 20 8 0 2.552035 -0.473713 0.270437 21 1 0 1.541665 2.067455 0.959906 22 1 0 1.023066 0.878452 2.223229 23 1 0 -1.173934 1.796163 1.358196 24 1 0 0.177031 2.755191 -0.817371 25 1 0 -1.480454 2.148210 -1.105758 26 1 0 -0.606176 0.394435 -2.429185 27 1 0 1.072848 0.936808 -2.092036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4453671 1.1798648 1.0984334 Standard basis: CC-pVTZ (5D, 7F) There are 625 symmetry adapted cartesian basis functions of A symmetry. There are 554 symmetry adapted basis functions of A symmetry. 554 basis functions, 844 primitive gaussians, 625 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 686.1053411265 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 554 RedAO= T EigKep= 8.93D-05 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 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) = -465.877583049 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0074 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.61467 -10.62291 -10.56149 -10.55339 -10.55231 Alpha occ. eigenvalues -- -10.54871 -10.54620 -10.54479 -10.54038 -10.54031 Alpha occ. eigenvalues -- -10.53289 -1.16486 -0.99979 -0.86845 -0.86106 Alpha occ. eigenvalues -- -0.83333 -0.77298 -0.75322 -0.73011 -0.66622 Alpha occ. eigenvalues -- -0.61982 -0.57921 -0.56041 -0.55651 -0.54529 Alpha occ. eigenvalues -- -0.51567 -0.49279 -0.48167 -0.47359 -0.46682 Alpha occ. eigenvalues -- -0.45970 -0.44976 -0.44498 -0.43554 -0.42384 Alpha occ. eigenvalues -- -0.40516 -0.40315 -0.39549 -0.38268 -0.36982 Alpha occ. eigenvalues -- -0.35673 -0.30434 Alpha virt. eigenvalues -- 0.02276 0.05300 0.07834 0.08450 0.08633 Alpha virt. eigenvalues -- 0.10210 0.11182 0.12202 0.12917 0.13787 Alpha virt. eigenvalues -- 0.14136 0.14494 0.15331 0.16738 0.16968 Alpha virt. eigenvalues -- 0.17467 0.18270 0.19030 0.19921 0.20650 Alpha virt. eigenvalues -- 0.20856 0.22759 0.23257 0.24134 0.25241 Alpha virt. eigenvalues -- 0.26344 0.26950 0.28310 0.28479 0.30113 Alpha virt. eigenvalues -- 0.31315 0.33279 0.34019 0.35322 0.35527 Alpha virt. eigenvalues -- 0.37411 0.38870 0.39116 0.39943 0.41575 Alpha virt. eigenvalues -- 0.42702 0.43545 0.43947 0.45085 0.45388 Alpha virt. eigenvalues -- 0.46104 0.46405 0.46932 0.47289 0.48446 Alpha virt. eigenvalues -- 0.48677 0.49135 0.49400 0.49833 0.50057 Alpha virt. eigenvalues -- 0.50467 0.50734 0.51115 0.51444 0.51918 Alpha virt. eigenvalues -- 0.52553 0.52914 0.54189 0.54471 0.55012 Alpha virt. eigenvalues -- 0.55509 0.55789 0.57284 0.57731 0.59343 Alpha virt. eigenvalues -- 0.60201 0.63057 0.64843 0.65174 0.65915 Alpha virt. eigenvalues -- 0.67522 0.69225 0.72016 0.73901 0.75792 Alpha virt. eigenvalues -- 0.77828 0.78228 0.79500 0.81095 0.82719 Alpha virt. eigenvalues -- 0.84491 0.85048 0.86097 0.87486 0.88456 Alpha virt. eigenvalues -- 0.90623 0.92046 0.93382 0.93823 0.95095 Alpha virt. eigenvalues -- 0.95903 0.96578 0.96684 0.98159 0.99354 Alpha virt. eigenvalues -- 1.00341 1.01790 1.02534 1.02904 1.03565 Alpha virt. eigenvalues -- 1.04432 1.04956 1.06337 1.07031 1.08509 Alpha virt. eigenvalues -- 1.09245 1.09537 1.10584 1.10714 1.11656 Alpha virt. eigenvalues -- 1.12923 1.14145 1.14519 1.15689 1.16065 Alpha virt. eigenvalues -- 1.16125 1.17855 1.18098 1.18686 1.19554 Alpha virt. eigenvalues -- 1.21415 1.23891 1.24243 1.24651 1.25238 Alpha virt. eigenvalues -- 1.25535 1.25956 1.27725 1.27938 1.29693 Alpha virt. eigenvalues -- 1.29867 1.30948 1.32083 1.32276 1.32762 Alpha virt. eigenvalues -- 1.34025 1.35585 1.35988 1.36319 1.37297 Alpha virt. eigenvalues -- 1.37733 1.39281 1.40190 1.41286 1.41957 Alpha virt. eigenvalues -- 1.42968 1.44518 1.45258 1.45870 1.47034 Alpha virt. eigenvalues -- 1.47647 1.49293 1.49817 1.50437 1.52499 Alpha virt. eigenvalues -- 1.52936 1.53278 1.53940 1.54800 1.56295 Alpha virt. eigenvalues -- 1.57688 1.59187 1.59811 1.61921 1.61992 Alpha virt. eigenvalues -- 1.64576 1.65353 1.67100 1.67936 1.70034 Alpha virt. eigenvalues -- 1.70815 1.71615 1.71943 1.76215 1.77427 Alpha virt. eigenvalues -- 1.82082 1.83883 1.85281 1.86846 1.88988 Alpha virt. eigenvalues -- 1.92041 1.96633 2.01735 2.08522 2.18503 Alpha virt. eigenvalues -- 2.21891 2.24113 2.26931 2.28931 2.30042 Alpha virt. eigenvalues -- 2.31570 2.34713 2.36413 2.38323 2.40096 Alpha virt. eigenvalues -- 2.42039 2.43722 2.45029 2.46730 2.47687 Alpha virt. eigenvalues -- 2.48809 2.50465 2.51267 2.52869 2.53478 Alpha virt. eigenvalues -- 2.54257 2.55810 2.57385 2.57743 2.58869 Alpha virt. eigenvalues -- 2.59993 2.60789 2.61209 2.63110 2.64169 Alpha virt. eigenvalues -- 2.65376 2.65907 2.67763 2.69308 2.71024 Alpha virt. eigenvalues -- 2.71212 2.73107 2.73195 2.73998 2.76158 Alpha virt. eigenvalues -- 2.77122 2.77738 2.78477 2.79416 2.81063 Alpha virt. eigenvalues -- 2.82274 2.82761 2.84005 2.84561 2.84972 Alpha virt. eigenvalues -- 2.86710 2.87096 2.89301 2.90019 2.91674 Alpha virt. eigenvalues -- 2.92204 2.93118 2.94382 2.95554 2.96577 Alpha virt. eigenvalues -- 2.97879 2.98396 2.99078 2.99781 3.00960 Alpha virt. eigenvalues -- 3.01320 3.02583 3.03477 3.04171 3.04949 Alpha virt. eigenvalues -- 3.05478 3.06165 3.07418 3.07829 3.08329 Alpha virt. eigenvalues -- 3.08856 3.10117 3.10950 3.11715 3.12537 Alpha virt. eigenvalues -- 3.13327 3.14545 3.15401 3.16243 3.17742 Alpha virt. eigenvalues -- 3.18626 3.18966 3.19536 3.20116 3.20715 Alpha virt. eigenvalues -- 3.22104 3.22517 3.23927 3.25181 3.26379 Alpha virt. eigenvalues -- 3.27607 3.29610 3.30109 3.30398 3.32370 Alpha virt. eigenvalues -- 3.32898 3.33908 3.35191 3.35524 3.36345 Alpha virt. eigenvalues -- 3.36914 3.38163 3.39378 3.39816 3.40365 Alpha virt. eigenvalues -- 3.41737 3.42779 3.43106 3.44773 3.45039 Alpha virt. eigenvalues -- 3.46108 3.47297 3.47775 3.48086 3.50149 Alpha virt. eigenvalues -- 3.50428 3.51418 3.52452 3.52956 3.54453 Alpha virt. eigenvalues -- 3.54898 3.55720 3.56692 3.57833 3.58489 Alpha virt. eigenvalues -- 3.59741 3.60850 3.61138 3.61739 3.62789 Alpha virt. eigenvalues -- 3.63294 3.66470 3.67337 3.67934 3.69025 Alpha virt. eigenvalues -- 3.70085 3.71707 3.71883 3.72495 3.73425 Alpha virt. eigenvalues -- 3.74863 3.75237 3.76682 3.77442 3.77986 Alpha virt. eigenvalues -- 3.78881 3.79477 3.80522 3.82350 3.83627 Alpha virt. eigenvalues -- 3.85422 3.85855 3.87860 3.89060 3.89698 Alpha virt. eigenvalues -- 3.90885 3.91416 3.92402 3.94026 3.94752 Alpha virt. eigenvalues -- 3.95016 3.96835 3.97656 3.99294 4.01538 Alpha virt. eigenvalues -- 4.02429 4.03051 4.03935 4.04240 4.04759 Alpha virt. eigenvalues -- 4.05353 4.07002 4.07357 4.07555 4.07774 Alpha virt. eigenvalues -- 4.08856 4.09103 4.10278 4.10752 4.12638 Alpha virt. eigenvalues -- 4.13567 4.14491 4.14922 4.16186 4.17958 Alpha virt. eigenvalues -- 4.18785 4.19624 4.20297 4.20621 4.21447 Alpha virt. eigenvalues -- 4.22392 4.23216 4.24700 4.24979 4.25579 Alpha virt. eigenvalues -- 4.26962 4.28701 4.29435 4.30356 4.31145 Alpha virt. eigenvalues -- 4.33547 4.34697 4.36776 4.37980 4.39023 Alpha virt. eigenvalues -- 4.40415 4.40942 4.41943 4.45393 4.45737 Alpha virt. eigenvalues -- 4.48283 4.50375 4.52724 4.55301 4.55784 Alpha virt. eigenvalues -- 4.57364 4.59283 4.59449 4.59910 4.62630 Alpha virt. eigenvalues -- 4.64026 4.65377 4.66602 4.67942 4.69835 Alpha virt. eigenvalues -- 4.71261 4.72717 4.75096 4.76190 4.76410 Alpha virt. eigenvalues -- 4.77683 4.78805 4.81932 4.83144 4.84301 Alpha virt. eigenvalues -- 4.85764 4.87449 4.88145 4.88810 4.90297 Alpha virt. eigenvalues -- 4.92952 4.93129 4.94810 4.95365 4.96637 Alpha virt. eigenvalues -- 4.96989 4.98424 5.00069 5.00687 5.02704 Alpha virt. eigenvalues -- 5.03499 5.04761 5.06680 5.08043 5.09450 Alpha virt. eigenvalues -- 5.09975 5.11330 5.12875 5.13827 5.14884 Alpha virt. eigenvalues -- 5.15750 5.16213 5.16825 5.19012 5.21091 Alpha virt. eigenvalues -- 5.22708 5.23435 5.24454 5.24899 5.26415 Alpha virt. eigenvalues -- 5.27897 5.28361 5.29404 5.30259 5.34328 Alpha virt. eigenvalues -- 5.36298 5.37400 5.38423 5.40321 5.44029 Alpha virt. eigenvalues -- 5.45695 5.47103 5.49504 5.58180 5.62150 Alpha virt. eigenvalues -- 5.68052 5.71331 5.75085 5.80839 5.82461 Alpha virt. eigenvalues -- 5.86813 5.87570 5.88163 5.90107 5.91203 Alpha virt. eigenvalues -- 5.97890 6.00121 6.05792 6.31278 6.37474 Alpha virt. eigenvalues -- 6.43536 6.53148 6.67453 6.89808 7.05713 Alpha virt. eigenvalues -- 7.06968 10.12964 11.10880 11.84366 12.09887 Alpha virt. eigenvalues -- 12.29995 12.75161 13.26781 13.38873 13.42664 Alpha virt. eigenvalues -- 13.61798 13.70527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231533 0.282227 -0.049295 0.004824 -0.049933 0.307839 2 C 0.282227 5.147203 0.291047 -0.043847 0.011039 -0.063436 3 C -0.049295 0.291047 5.399646 0.197221 -0.093609 -0.058914 4 C 0.004824 -0.043847 0.197221 5.392398 0.376154 -0.249805 5 C -0.049933 0.011039 -0.093609 0.376154 4.881174 0.083660 6 C 0.307839 -0.063436 -0.058914 -0.249805 0.083660 5.846834 7 C -0.050748 -0.059448 0.303911 -0.021461 -0.027620 0.233093 8 C 0.008976 0.006656 -0.060108 0.006281 -0.011709 -0.063193 9 H 0.000051 -0.000566 0.009797 -0.000462 -0.001511 -0.005912 10 H 0.000558 -0.000399 -0.006522 -0.000246 0.005772 -0.004421 11 H -0.000612 0.000479 -0.009146 -0.000973 0.000542 0.008892 12 C -0.004164 -0.002721 -0.055178 0.001781 0.002635 -0.049591 13 H 0.002651 0.001347 -0.007363 -0.000207 0.000316 -0.007525 14 H -0.000571 -0.000031 0.009407 -0.000560 -0.000074 -0.006660 15 H -0.000061 -0.000749 -0.008997 0.000726 -0.000341 0.009197 16 C -0.071233 0.009439 0.004620 0.016126 -0.038472 0.259449 17 H -0.010513 0.000434 0.000000 -0.000331 0.010589 -0.044737 18 H -0.007321 0.000220 -0.001398 0.001150 -0.007161 -0.030333 19 H 0.009476 -0.000746 0.000323 0.000525 -0.005461 -0.034454 20 O 0.003302 -0.002004 0.014118 -0.099006 0.727871 -0.141500 21 H -0.002300 -0.005954 -0.037766 0.392553 -0.033027 0.011695 22 H -0.000516 0.006212 -0.029908 0.385841 -0.030725 0.013733 23 H 0.004330 -0.026088 0.364834 -0.020833 0.005292 0.016706 24 H -0.041907 0.418388 -0.046003 -0.005309 -0.000644 0.004873 25 H -0.043094 0.417300 -0.043966 0.008305 -0.001342 0.006736 26 H 0.418817 -0.042605 0.011288 -0.003620 0.006056 -0.048550 27 H 0.406729 -0.034302 0.003863 0.002211 0.001194 -0.054229 7 8 9 10 11 12 1 C -0.050748 0.008976 0.000051 0.000558 -0.000612 -0.004164 2 C -0.059448 0.006656 -0.000566 -0.000399 0.000479 -0.002721 3 C 0.303911 -0.060108 0.009797 -0.006522 -0.009146 -0.055178 4 C -0.021461 0.006281 -0.000462 -0.000246 -0.000973 0.001781 5 C -0.027620 -0.011709 -0.001511 0.005772 0.000542 0.002635 6 C 0.233093 -0.063193 -0.005912 -0.004421 0.008892 -0.049591 7 C 5.302818 0.318637 -0.032607 -0.038014 -0.035970 0.301803 8 C 0.318637 5.111045 0.402193 0.406203 0.402121 -0.083851 9 H -0.032607 0.402193 0.547242 -0.030780 -0.026651 -0.011218 10 H -0.038014 0.406203 -0.030780 0.548563 -0.028525 0.008419 11 H -0.035970 0.402121 -0.026651 -0.028525 0.540920 -0.006819 12 C 0.301803 -0.083851 -0.011218 0.008419 -0.006819 5.125410 13 H -0.039151 0.008518 0.000206 -0.000328 -0.000072 0.410268 14 H -0.034115 -0.011599 0.002433 0.000136 -0.000340 0.403078 15 H -0.032424 -0.006409 -0.000499 -0.000076 0.002066 0.398869 16 C -0.063523 -0.000967 0.000424 -0.001636 -0.000080 -0.003483 17 H -0.009193 -0.001211 0.000214 0.000067 -0.000096 0.001955 18 H 0.010662 -0.000155 -0.000091 -0.000132 0.000034 -0.000374 19 H -0.008657 0.003114 -0.000890 0.000115 0.000036 -0.001069 20 O 0.007459 -0.000757 0.000002 0.000957 0.000009 -0.000337 21 H 0.007281 -0.000039 0.000024 0.000440 -0.000086 -0.000134 22 H -0.006213 -0.001346 0.000311 -0.004279 0.000408 0.000142 23 H -0.039265 -0.002979 -0.000287 -0.000309 0.002847 -0.003791 24 H 0.008655 -0.000212 0.000021 -0.000002 -0.000011 0.000010 25 H -0.002903 -0.000171 0.000007 0.000008 -0.000029 -0.002173 26 H -0.005041 -0.000281 0.000009 -0.000005 0.000006 -0.000062 27 H 0.011461 -0.000246 -0.000003 -0.000027 0.000024 -0.000139 13 14 15 16 17 18 1 C 0.002651 -0.000571 -0.000061 -0.071233 -0.010513 -0.007321 2 C 0.001347 -0.000031 -0.000749 0.009439 0.000434 0.000220 3 C -0.007363 0.009407 -0.008997 0.004620 0.000000 -0.001398 4 C -0.000207 -0.000560 0.000726 0.016126 -0.000331 0.001150 5 C 0.000316 -0.000074 -0.000341 -0.038472 0.010589 -0.007161 6 C -0.007525 -0.006660 0.009197 0.259449 -0.044737 -0.030333 7 C -0.039151 -0.034115 -0.032424 -0.063523 -0.009193 0.010662 8 C 0.008518 -0.011599 -0.006409 -0.000967 -0.001211 -0.000155 9 H 0.000206 0.002433 -0.000499 0.000424 0.000214 -0.000091 10 H -0.000328 0.000136 -0.000076 -0.001636 0.000067 -0.000132 11 H -0.000072 -0.000340 0.002066 -0.000080 -0.000096 0.000034 12 C 0.410268 0.403078 0.398869 -0.003483 0.001955 -0.000374 13 H 0.558259 -0.032749 -0.028230 -0.000584 0.000095 -0.000050 14 H -0.032749 0.547475 -0.026256 0.000587 -0.000425 -0.000122 15 H -0.028230 -0.026256 0.538527 -0.000059 -0.000010 0.000035 16 C -0.000584 0.000587 -0.000059 5.040448 0.413782 0.399322 17 H 0.000095 -0.000425 -0.000010 0.413782 0.565966 -0.028596 18 H -0.000050 -0.000122 0.000035 0.399322 -0.028596 0.525692 19 H 0.000015 0.000266 -0.000063 0.399223 -0.032236 -0.022497 20 O 0.000000 -0.000003 0.000005 0.008829 0.000081 0.006951 21 H -0.000022 0.000021 -0.000007 -0.000341 0.000018 -0.000050 22 H 0.000003 0.000010 -0.000069 -0.000786 0.000030 -0.000033 23 H -0.000106 -0.000298 0.003123 -0.000035 -0.000011 0.000042 24 H 0.000215 0.000030 -0.000068 -0.000294 0.000002 -0.000029 25 H -0.002925 0.000177 0.000486 -0.000323 -0.000067 -0.000003 26 H -0.001927 0.000341 -0.000076 -0.008363 0.002463 -0.001106 27 H 0.000141 -0.000045 0.000040 -0.001037 -0.000144 0.002666 19 20 21 22 23 24 1 C 0.009476 0.003302 -0.002300 -0.000516 0.004330 -0.041907 2 C -0.000746 -0.002004 -0.005954 0.006212 -0.026088 0.418388 3 C 0.000323 0.014118 -0.037766 -0.029908 0.364834 -0.046003 4 C 0.000525 -0.099006 0.392553 0.385841 -0.020833 -0.005309 5 C -0.005461 0.727871 -0.033027 -0.030725 0.005292 -0.000644 6 C -0.034454 -0.141500 0.011695 0.013733 0.016706 0.004873 7 C -0.008657 0.007459 0.007281 -0.006213 -0.039265 0.008655 8 C 0.003114 -0.000757 -0.000039 -0.001346 -0.002979 -0.000212 9 H -0.000890 0.000002 0.000024 0.000311 -0.000287 0.000021 10 H 0.000115 0.000957 0.000440 -0.004279 -0.000309 -0.000002 11 H 0.000036 0.000009 -0.000086 0.000408 0.002847 -0.000011 12 C -0.001069 -0.000337 -0.000134 0.000142 -0.003791 0.000010 13 H 0.000015 0.000000 -0.000022 0.000003 -0.000106 0.000215 14 H 0.000266 -0.000003 0.000021 0.000010 -0.000298 0.000030 15 H -0.000063 0.000005 -0.000007 -0.000069 0.003123 -0.000068 16 C 0.399223 0.008829 -0.000341 -0.000786 -0.000035 -0.000294 17 H -0.032236 0.000081 0.000018 0.000030 -0.000011 0.000002 18 H -0.022497 0.006951 -0.000050 -0.000033 0.000042 -0.000029 19 H 0.548973 0.002688 -0.000018 -0.000077 -0.000007 0.000029 20 O 0.002688 7.772430 0.002278 0.001808 -0.000198 -0.000071 21 H -0.000018 0.002278 0.514524 -0.013427 -0.000697 0.003098 22 H -0.000077 0.001808 -0.013427 0.521144 -0.005756 0.000161 23 H -0.000007 -0.000198 -0.000697 -0.005756 0.574897 -0.000283 24 H 0.000029 -0.000071 0.003098 0.000161 -0.000283 0.551255 25 H 0.000030 0.000007 0.000103 -0.000318 -0.004930 -0.026141 26 H -0.000028 -0.000278 0.000247 0.000068 -0.000496 0.003928 27 H -0.000325 0.002731 -0.000746 0.000018 -0.000046 -0.009748 25 26 27 1 C -0.043094 0.418817 0.406729 2 C 0.417300 -0.042605 -0.034302 3 C -0.043966 0.011288 0.003863 4 C 0.008305 -0.003620 0.002211 5 C -0.001342 0.006056 0.001194 6 C 0.006736 -0.048550 -0.054229 7 C -0.002903 -0.005041 0.011461 8 C -0.000171 -0.000281 -0.000246 9 H 0.000007 0.000009 -0.000003 10 H 0.000008 -0.000005 -0.000027 11 H -0.000029 0.000006 0.000024 12 C -0.002173 -0.000062 -0.000139 13 H -0.002925 -0.001927 0.000141 14 H 0.000177 0.000341 -0.000045 15 H 0.000486 -0.000076 0.000040 16 C -0.000323 -0.008363 -0.001037 17 H -0.000067 0.002463 -0.000144 18 H -0.000003 -0.001106 0.002666 19 H 0.000030 -0.000028 -0.000325 20 O 0.000007 -0.000278 0.002731 21 H 0.000103 0.000247 -0.000746 22 H -0.000318 0.000068 0.000018 23 H -0.004930 -0.000496 -0.000046 24 H -0.026141 0.003928 -0.009748 25 H 0.559898 -0.013156 0.003930 26 H -0.013156 0.547100 -0.025261 27 H 0.003930 -0.025261 0.532186 Mulliken charges: 1 1 C -0.349048 2 C -0.309095 3 C -0.101902 4 C -0.339437 5 C 0.189334 6 C 0.060552 7 C 0.000571 8 C -0.428509 9 H 0.148544 10 H 0.144463 11 H 0.151028 12 C -0.429267 13 H 0.139204 14 H 0.149889 15 H 0.151319 16 C -0.361033 17 H 0.131875 18 H 0.152678 19 H 0.141713 20 O -0.307371 21 H 0.162333 22 H 0.163564 23 H 0.134344 24 H 0.140057 25 H 0.144556 26 H 0.160534 27 H 0.159103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029411 2 C -0.024482 3 C 0.032442 4 C -0.013540 5 C 0.189334 6 C 0.060552 7 C 0.000571 8 C 0.015526 12 C 0.011145 16 C 0.065234 20 O -0.307371 Electronic spatial extent (au): = 1483.1887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9523 Y= 1.1042 Z= -0.0510 Tot= 3.1524 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2418 YY= -68.0894 ZZ= -67.0274 XY= 3.2203 XZ= -0.8622 YZ= 0.1949 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1222 YY= 3.0301 ZZ= 4.0921 XY= 3.2203 XZ= -0.8622 YZ= 0.1949 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.0816 YYY= -0.6852 ZZZ= 3.0901 XYY= 4.1171 XXY= 8.2488 XXZ= -3.4104 XZZ= 3.5046 YZZ= 0.4438 YYZ= 0.9321 XYZ= 0.1428 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -884.0406 YYYY= -656.0227 ZZZZ= -563.2254 XXXY= 10.9319 XXXZ= -12.2039 YYYX= 6.2323 YYYZ= -1.9897 ZZZX= 4.5364 ZZZY= 2.4628 XXYY= -240.5356 XXZZ= -219.8037 YYZZ= -207.9382 XXYZ= 2.5921 YYXZ= 1.9075 ZZXY= -3.5605 N-N= 6.861053411265D+02 E-N=-2.453239593699D+03 KE= 4.624357102150D+02 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 -0.013217608 0.000917173 -0.006453410 2 6 -0.012016365 -0.003360422 0.015820104 3 6 0.000009859 -0.001074742 0.028354227 4 6 0.001695384 0.000338883 0.012105228 5 6 0.005651873 0.012484867 -0.010322542 6 6 0.006937744 -0.005103263 -0.025911115 7 6 -0.000411805 -0.003584949 0.005538203 8 6 0.010464795 0.001738565 -0.001812693 9 1 -0.006760468 0.006957795 0.010464788 10 1 -0.008040669 -0.010235129 0.002366514 11 1 -0.005541415 0.004143060 -0.012007211 12 6 -0.005760060 -0.008814015 -0.001274017 13 1 0.012617542 0.004863503 0.001092316 14 1 -0.003055595 0.008297956 0.010812144 15 1 -0.002767598 0.006729337 -0.011649881 16 6 0.001103500 -0.001032415 -0.008160070 17 1 0.003659200 0.012444460 0.003670813 18 1 0.007734075 -0.007883646 0.009998072 19 1 -0.014153000 0.000898084 0.002487235 20 8 -0.003997323 -0.010742059 0.005508983 21 1 0.010144823 -0.010734153 -0.005775688 22 1 -0.014161805 -0.000187117 -0.006462429 23 1 -0.003200329 0.003720151 -0.015013454 24 1 0.009120475 -0.012531258 -0.005067618 25 1 0.007053334 0.012970883 -0.006122687 26 1 0.009247597 0.012258922 0.003498756 27 1 0.007643840 -0.013480472 0.004315429 ------------------------------------------------------------------- Cartesian Forces: Max 0.028354227 RMS 0.009054907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016207111 RMS 0.005024556 Search for a local minimum. Step number 1 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00341 0.00433 0.00452 Eigenvalues --- 0.00904 0.01778 0.02361 0.03002 0.03579 Eigenvalues --- 0.03683 0.03995 0.04277 0.04331 0.04743 Eigenvalues --- 0.05025 0.05043 0.05191 0.05274 0.05443 Eigenvalues --- 0.05447 0.05528 0.05599 0.05645 0.05977 Eigenvalues --- 0.06713 0.06720 0.06908 0.07644 0.07767 Eigenvalues --- 0.08045 0.08830 0.09362 0.10467 0.11667 Eigenvalues --- 0.13004 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17509 0.21687 0.23814 0.24999 0.25745 Eigenvalues --- 0.25853 0.26764 0.28072 0.28271 0.28410 Eigenvalues --- 0.28772 0.29417 0.29872 0.31951 0.31985 Eigenvalues --- 0.32038 0.32068 0.32082 0.32139 0.32168 Eigenvalues --- 0.32209 0.32210 0.32212 0.32230 0.32236 Eigenvalues --- 0.32243 0.32265 0.32421 0.32549 1.01061 RFO step: Lambda=-1.53089254D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02848563 RMS(Int)= 0.00027713 Iteration 2 RMS(Cart)= 0.00034624 RMS(Int)= 0.00014329 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91674 0.00595 0.00000 0.02146 0.02135 2.93809 R2 2.91823 -0.00097 0.00000 -0.00153 -0.00148 2.91674 R3 2.10695 -0.01550 0.00000 -0.04610 -0.04610 2.06085 R4 2.10871 -0.01597 0.00000 -0.04766 -0.04766 2.06105 R5 2.92208 -0.00478 0.00000 -0.01723 -0.01733 2.90475 R6 2.10775 -0.01621 0.00000 -0.04828 -0.04828 2.05947 R7 2.10719 -0.01598 0.00000 -0.04755 -0.04755 2.05964 R8 2.91753 -0.00443 0.00000 -0.01284 -0.01274 2.90479 R9 2.92917 -0.00010 0.00000 -0.00059 -0.00070 2.92847 R10 2.10934 -0.01578 0.00000 -0.04712 -0.04712 2.06222 R11 2.87084 0.00585 0.00000 0.01655 0.01657 2.88740 R12 2.10591 -0.01580 0.00000 -0.04693 -0.04693 2.05898 R13 2.10537 -0.01537 0.00000 -0.04561 -0.04561 2.05976 R14 2.88789 -0.00219 0.00000 -0.00978 -0.00986 2.87803 R15 2.28217 -0.01238 0.00000 -0.01207 -0.01207 2.27010 R16 2.92160 0.00158 0.00000 0.00606 0.00628 2.92788 R17 2.88220 -0.00905 0.00000 -0.02882 -0.02882 2.85337 R18 2.91549 -0.00991 0.00000 -0.03326 -0.03326 2.88223 R19 2.91251 -0.01090 0.00000 -0.03640 -0.03640 2.87611 R20 2.10426 -0.01408 0.00000 -0.04169 -0.04169 2.06257 R21 2.10081 -0.01292 0.00000 -0.03807 -0.03807 2.06274 R22 2.10463 -0.01382 0.00000 -0.04096 -0.04096 2.06367 R23 2.09850 -0.01316 0.00000 -0.03863 -0.03863 2.05988 R24 2.10414 -0.01376 0.00000 -0.04075 -0.04075 2.06338 R25 2.10458 -0.01363 0.00000 -0.04040 -0.04040 2.06418 R26 2.10362 -0.01341 0.00000 -0.03968 -0.03968 2.06395 R27 2.10461 -0.01481 0.00000 -0.04389 -0.04389 2.06072 R28 2.10402 -0.01434 0.00000 -0.04247 -0.04247 2.06156 A1 1.79580 0.00272 0.00000 0.02197 0.02205 1.81785 A2 1.94526 0.00041 0.00000 0.00890 0.00917 1.95442 A3 1.96102 0.00045 0.00000 0.01142 0.01140 1.97242 A4 1.94306 -0.00201 0.00000 -0.02478 -0.02514 1.91792 A5 1.94787 -0.00187 0.00000 -0.01200 -0.01223 1.93564 A6 1.87219 0.00027 0.00000 -0.00538 -0.00577 1.86642 A7 1.79360 -0.00042 0.00000 0.00204 0.00194 1.79554 A8 1.96275 0.00058 0.00000 0.00594 0.00605 1.96880 A9 1.95023 0.00038 0.00000 0.00148 0.00140 1.95164 A10 1.96053 -0.00073 0.00000 -0.01476 -0.01485 1.94568 A11 1.93805 0.00014 0.00000 0.00349 0.00365 1.94170 A12 1.86084 0.00005 0.00000 0.00168 0.00164 1.86248 A13 1.86060 0.00133 0.00000 0.00487 0.00432 1.86492 A14 1.80526 -0.00137 0.00000 -0.02111 -0.02109 1.78417 A15 1.98344 -0.00032 0.00000 0.00898 0.00882 1.99226 A16 1.81342 -0.00387 0.00000 -0.02977 -0.02995 1.78347 A17 1.97772 0.00195 0.00000 0.02028 0.02021 1.99793 A18 2.00533 0.00177 0.00000 0.01056 0.01081 2.01614 A19 1.74230 0.00427 0.00000 0.03110 0.03120 1.77350 A20 1.97940 -0.00098 0.00000 0.00092 0.00096 1.98036 A21 1.96249 0.00109 0.00000 0.01142 0.01151 1.97400 A22 1.94670 -0.00141 0.00000 -0.00987 -0.01017 1.93654 A23 1.93307 -0.00269 0.00000 -0.02004 -0.02044 1.91263 A24 1.89692 -0.00018 0.00000 -0.01170 -0.01191 1.88501 A25 1.86747 -0.00194 0.00000 -0.00511 -0.00514 1.86233 A26 2.20053 0.00429 0.00000 0.01505 0.01506 2.21559 A27 2.21517 -0.00234 0.00000 -0.00995 -0.00994 2.20523 A28 1.81133 0.00040 0.00000 -0.00292 -0.00332 1.80801 A29 1.81999 -0.00496 0.00000 -0.03646 -0.03650 1.78348 A30 2.00228 0.00212 0.00000 0.01612 0.01626 2.01854 A31 1.76069 -0.00134 0.00000 -0.01133 -0.01150 1.74919 A32 1.98926 -0.00115 0.00000 -0.00078 -0.00066 1.98860 A33 2.04859 0.00401 0.00000 0.02756 0.02755 2.07614 A34 1.60862 0.00500 0.00000 0.04054 0.04073 1.64935 A35 1.99134 -0.00170 0.00000 -0.00709 -0.00699 1.98435 A36 1.98890 -0.00284 0.00000 -0.01240 -0.01223 1.97667 A37 1.99572 -0.00376 0.00000 -0.02409 -0.02409 1.97162 A38 2.01085 -0.00178 0.00000 -0.01540 -0.01546 1.99539 A39 1.86535 0.00440 0.00000 0.01717 0.01695 1.88230 A40 1.93712 -0.00196 0.00000 -0.01135 -0.01140 1.92572 A41 2.00080 -0.00305 0.00000 -0.01614 -0.01618 1.98462 A42 1.92612 -0.00030 0.00000 -0.00281 -0.00285 1.92328 A43 1.84371 0.00305 0.00000 0.01938 0.01933 1.86304 A44 1.87815 0.00080 0.00000 0.00208 0.00204 1.88019 A45 1.87198 0.00189 0.00000 0.01114 0.01111 1.88309 A46 2.00427 -0.00363 0.00000 -0.01895 -0.01900 1.98527 A47 1.93677 -0.00144 0.00000 -0.00802 -0.00806 1.92871 A48 1.92486 -0.00096 0.00000 -0.00743 -0.00751 1.91735 A49 1.84902 0.00331 0.00000 0.02238 0.02236 1.87138 A50 1.86360 0.00250 0.00000 0.01401 0.01393 1.87753 A51 1.87926 0.00073 0.00000 0.00062 0.00055 1.87981 A52 1.93470 -0.00145 0.00000 -0.00566 -0.00566 1.92903 A53 1.93521 -0.00053 0.00000 -0.00459 -0.00461 1.93059 A54 1.94323 -0.00012 0.00000 -0.00174 -0.00176 1.94147 A55 1.87897 0.00134 0.00000 0.00968 0.00967 1.88864 A56 1.88368 0.00127 0.00000 0.01014 0.01015 1.89383 A57 1.88569 -0.00039 0.00000 -0.00711 -0.00715 1.87855 D1 0.03357 0.00001 0.00000 0.00944 0.00972 0.04329 D2 2.14560 -0.00083 0.00000 -0.00393 -0.00378 2.14182 D3 -2.04552 -0.00009 0.00000 0.00342 0.00359 -2.04193 D4 2.11745 -0.00058 0.00000 -0.00271 -0.00254 2.11491 D5 -2.05370 -0.00142 0.00000 -0.01608 -0.01604 -2.06974 D6 0.03836 -0.00069 0.00000 -0.00873 -0.00866 0.02970 D7 -2.06379 0.00036 0.00000 0.00463 0.00470 -2.05909 D8 0.04824 -0.00048 0.00000 -0.00874 -0.00880 0.03944 D9 2.14030 0.00026 0.00000 -0.00139 -0.00142 2.13888 D10 -1.24985 0.00081 0.00000 0.00178 0.00174 -1.24811 D11 0.58704 -0.00211 0.00000 -0.02323 -0.02304 0.56400 D12 2.85170 0.00065 0.00000 -0.00511 -0.00518 2.84652 D13 2.94794 -0.00027 0.00000 -0.00941 -0.00926 2.93868 D14 -1.49836 -0.00319 0.00000 -0.03442 -0.03404 -1.53240 D15 0.76630 -0.00043 0.00000 -0.01630 -0.01618 0.75013 D16 0.85655 0.00202 0.00000 0.02242 0.02225 0.87880 D17 2.69344 -0.00090 0.00000 -0.00260 -0.00253 2.69091 D18 -1.32508 0.00186 0.00000 0.01553 0.01532 -1.30976 D19 1.26485 -0.00306 0.00000 -0.03555 -0.03550 1.22935 D20 -0.64118 0.00127 0.00000 0.00397 0.00415 -0.63703 D21 -2.82709 0.00022 0.00000 0.00029 0.00033 -2.82676 D22 -0.84870 -0.00312 0.00000 -0.03635 -0.03633 -0.88503 D23 -2.75473 0.00121 0.00000 0.00317 0.00332 -2.75141 D24 1.34255 0.00016 0.00000 -0.00052 -0.00050 1.34204 D25 -2.93076 -0.00280 0.00000 -0.03097 -0.03097 -2.96173 D26 1.44639 0.00154 0.00000 0.00855 0.00868 1.45507 D27 -0.73952 0.00049 0.00000 0.00486 0.00486 -0.73466 D28 -1.26290 0.00115 0.00000 0.01453 0.01460 -1.24829 D29 0.80969 0.00159 0.00000 0.02166 0.02176 0.83145 D30 2.97072 0.00145 0.00000 0.01577 0.01569 2.98641 D31 0.63738 -0.00143 0.00000 -0.01893 -0.01880 0.61858 D32 2.70997 -0.00099 0.00000 -0.01179 -0.01164 2.69833 D33 -1.41219 -0.00113 0.00000 -0.01769 -0.01772 -1.42991 D34 2.82559 -0.00075 0.00000 -0.01437 -0.01443 2.81116 D35 -1.38501 -0.00031 0.00000 -0.00723 -0.00727 -1.39228 D36 0.77602 -0.00045 0.00000 -0.01312 -0.01334 0.76267 D37 0.95342 0.00115 0.00000 0.00788 0.00797 0.96139 D38 3.01220 -0.00094 0.00000 0.00000 0.00020 3.01240 D39 -1.12177 0.00134 0.00000 0.00746 0.00762 -1.11415 D40 -0.98756 0.00156 0.00000 0.02063 0.02031 -0.96725 D41 1.07122 -0.00054 0.00000 0.01274 0.01253 1.08376 D42 -3.06275 0.00175 0.00000 0.02021 0.01996 -3.04279 D43 3.12515 0.00083 0.00000 0.01027 0.01020 3.13535 D44 -1.09925 -0.00127 0.00000 0.00239 0.00242 -1.09683 D45 1.04996 0.00102 0.00000 0.00986 0.00985 1.05980 D46 -0.00991 -0.00092 0.00000 -0.00297 -0.00280 -0.01271 D47 3.12727 -0.00090 0.00000 -0.00585 -0.00576 3.12151 D48 -2.10647 -0.00157 0.00000 -0.01711 -0.01692 -2.12339 D49 1.03071 -0.00154 0.00000 -0.01999 -0.01989 1.01082 D50 2.06151 0.00149 0.00000 0.01836 0.01821 2.07972 D51 -1.08449 0.00151 0.00000 0.01548 0.01524 -1.06925 D52 1.26759 -0.00279 0.00000 -0.02220 -0.02222 1.24537 D53 -0.61390 0.00282 0.00000 0.02114 0.02104 -0.59286 D54 -2.82562 -0.00054 0.00000 -0.00453 -0.00456 -2.83018 D55 -1.86954 -0.00284 0.00000 -0.01937 -0.01936 -1.88890 D56 2.53215 0.00277 0.00000 0.02397 0.02390 2.55605 D57 0.32043 -0.00059 0.00000 -0.00170 -0.00169 0.31873 D58 -0.93500 0.00130 0.00000 0.01026 0.00980 -0.92521 D59 -2.99005 0.00162 0.00000 0.00352 0.00344 -2.98662 D60 1.12159 0.00030 0.00000 0.01399 0.01354 1.13513 D61 0.93967 -0.00011 0.00000 -0.00682 -0.00692 0.93275 D62 -1.11538 0.00022 0.00000 -0.01356 -0.01328 -1.12866 D63 2.99627 -0.00111 0.00000 -0.00309 -0.00319 2.99308 D64 3.11152 -0.00022 0.00000 -0.00022 -0.00031 3.11121 D65 1.05647 0.00010 0.00000 -0.00695 -0.00667 1.04980 D66 -1.11507 -0.00123 0.00000 0.00352 0.00343 -1.11164 D67 -1.09387 0.00112 0.00000 0.01299 0.01284 -1.08104 D68 0.99207 0.00151 0.00000 0.01842 0.01826 1.01033 D69 3.09214 0.00057 0.00000 0.00514 0.00500 3.09714 D70 3.10438 -0.00016 0.00000 0.00510 0.00517 3.10955 D71 -1.09287 0.00023 0.00000 0.01053 0.01059 -1.08227 D72 1.00720 -0.00071 0.00000 -0.00275 -0.00266 1.00454 D73 1.05230 -0.00049 0.00000 -0.00007 0.00000 1.05230 D74 3.13824 -0.00010 0.00000 0.00535 0.00542 -3.13953 D75 -1.04488 -0.00104 0.00000 -0.00792 -0.00784 -1.05271 D76 3.13964 -0.00179 0.00000 -0.01777 -0.01779 3.12185 D77 -1.05658 -0.00141 0.00000 -0.01225 -0.01227 -1.06885 D78 1.05906 -0.00134 0.00000 -0.01129 -0.01131 1.04775 D79 -1.32231 0.00125 0.00000 0.01448 0.01458 -1.30774 D80 0.76465 0.00163 0.00000 0.02000 0.02010 0.78475 D81 2.88030 0.00171 0.00000 0.02096 0.02105 2.90135 D82 0.92475 -0.00032 0.00000 -0.00999 -0.01006 0.91468 D83 3.01171 0.00006 0.00000 -0.00447 -0.00454 3.00717 D84 -1.15583 0.00014 0.00000 -0.00351 -0.00359 -1.15942 D85 0.97779 0.00118 0.00000 0.00816 0.00825 0.98604 D86 3.07389 0.00184 0.00000 0.01796 0.01802 3.09191 D87 -1.12838 0.00120 0.00000 0.00882 0.00889 -1.11949 D88 -0.85078 -0.00231 0.00000 -0.02603 -0.02613 -0.87691 D89 1.24532 -0.00165 0.00000 -0.01623 -0.01636 1.22896 D90 -2.95695 -0.00229 0.00000 -0.02538 -0.02549 -2.98244 D91 -3.08905 0.00038 0.00000 0.00351 0.00357 -3.08549 D92 -0.99296 0.00104 0.00000 0.01331 0.01334 -0.97962 D93 1.08796 0.00040 0.00000 0.00417 0.00420 1.09216 Item Value Threshold Converged? Maximum Force 0.016207 0.000450 NO RMS Force 0.005025 0.000300 NO Maximum Displacement 0.123018 0.001800 NO RMS Displacement 0.028465 0.001200 NO Predicted change in Energy=-8.164886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020088 -0.015800 0.007581 2 6 0 0.012772 -0.026160 1.562298 3 6 0 1.509499 -0.009949 1.912024 4 6 0 2.038296 1.385375 1.542886 5 6 0 2.021014 1.326896 0.016155 6 6 0 1.517742 -0.059593 -0.363132 7 6 0 2.117062 -0.896008 0.795211 8 6 0 3.642149 -0.914316 0.788917 9 1 0 4.010363 -1.568261 -0.003591 10 1 0 4.092194 0.066062 0.622158 11 1 0 4.018488 -1.299014 1.739150 12 6 0 1.633433 -2.338318 0.842598 13 1 0 0.549161 -2.439530 0.794677 14 1 0 2.048503 -2.908522 0.009039 15 1 0 1.968286 -2.811697 1.768310 16 6 0 1.827428 -0.455489 -1.786957 17 1 0 1.471696 -1.468196 -1.988855 18 1 0 1.340854 0.222852 -2.488566 19 1 0 2.900062 -0.419761 -1.982678 20 8 0 2.334165 2.203183 -0.743546 21 1 0 1.411254 2.197805 1.908849 22 1 0 3.056118 1.562676 1.890238 23 1 0 1.732679 -0.322314 2.933548 24 1 0 -0.505824 0.832658 1.987987 25 1 0 -0.476042 -0.915790 1.959205 26 1 0 -0.490744 -0.884696 -0.408806 27 1 0 -0.459770 0.867700 -0.415155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554769 0.000000 3 C 2.417702 1.537128 0.000000 4 C 2.897174 2.468918 1.537146 0.000000 5 C 2.409691 2.873040 2.375526 1.527949 0.000000 6 C 1.543475 2.444041 2.275713 2.447819 1.522988 7 C 2.406747 2.402727 1.549679 2.402068 2.357426 8 C 3.812761 3.815668 2.574383 2.903342 2.871981 9 H 4.281654 4.561888 3.514575 3.873578 3.512811 10 H 4.119036 4.187369 2.887880 2.608990 2.499346 11 H 4.542266 4.206804 2.826058 3.341501 3.722099 12 C 2.948597 2.913861 2.565216 3.810539 3.777171 13 H 2.602673 2.588689 2.841404 4.172199 4.118060 14 H 3.533032 3.855493 3.509075 4.559643 4.235514 15 H 3.835712 3.409647 2.842698 4.203705 4.494528 16 C 2.584603 3.833382 3.739258 3.810657 2.542752 17 H 2.863980 4.101051 4.164706 4.575708 3.483441 18 H 2.834101 4.270282 4.409970 4.253292 2.820489 19 H 3.523998 4.588924 4.155757 4.053487 2.796224 20 O 3.292875 3.959262 3.553883 2.446246 1.201286 21 H 3.232679 2.649881 2.209941 1.089565 2.170848 22 H 3.905568 3.448753 2.205823 1.089977 2.153884 23 H 3.404145 2.219486 1.091280 2.223409 3.363661 24 H 2.217763 1.089826 2.185699 2.641241 3.243039 25 H 2.205667 1.089915 2.182921 3.433741 3.878192 26 H 1.090554 2.208136 3.186284 3.918976 3.373524 27 H 1.090661 2.220946 3.172389 3.215936 2.559527 6 7 8 9 10 6 C 0.000000 7 C 1.549366 0.000000 8 C 2.563372 1.525210 0.000000 9 H 2.935730 2.162081 1.091464 0.000000 10 H 2.759418 2.203786 1.091554 1.751934 0.000000 11 H 3.494208 2.160753 1.092047 1.763436 1.765372 12 C 2.580650 1.521973 2.462845 2.637957 3.446033 13 H 2.818293 2.200177 3.448607 3.657357 4.342907 14 H 2.921749 2.161708 2.669228 2.375996 3.660703 15 H 3.510002 2.153816 2.713132 2.975877 3.755816 16 C 1.509939 2.635439 3.184158 3.030489 3.347389 17 H 2.151571 2.914605 3.568426 3.224301 4.004791 18 H 2.151403 3.554932 4.163053 4.063185 4.155847 19 H 2.159504 2.925161 2.911531 2.543346 2.905576 20 O 2.435450 3.466971 3.711882 4.192966 3.085952 21 H 3.204541 3.363039 3.989541 4.959440 3.658872 22 H 3.174277 2.850620 2.773415 3.781526 2.218408 23 H 3.314110 2.247079 2.931892 3.920078 3.325759 24 H 3.227800 3.360139 4.657829 5.488783 4.857461 25 H 3.178286 2.842440 4.281247 4.940255 4.860094 26 H 2.171842 2.872358 4.303048 4.570714 4.792719 27 H 2.184750 3.348987 4.631534 5.107385 4.736984 11 12 13 14 15 11 H 0.000000 12 C 2.751808 0.000000 13 H 3.772140 1.090039 0.000000 14 H 3.076466 1.091896 1.756476 0.000000 15 H 2.548017 1.092318 1.760791 1.763759 0.000000 16 C 4.236238 3.239944 3.497889 3.048254 4.267492 17 H 4.518052 2.966546 3.089112 2.529590 4.020931 18 H 5.230620 4.212107 4.300552 4.067469 5.265278 19 H 3.984466 3.642443 4.161719 3.299397 4.545269 20 O 4.611519 4.861286 5.206453 5.174700 5.620704 21 H 4.365113 4.665047 4.846593 5.485430 5.042335 22 H 3.022955 4.282445 4.847963 4.954373 4.509256 23 H 2.757799 2.906234 3.233897 3.916756 2.758681 24 H 5.007529 3.992921 3.639258 4.943405 4.410306 25 H 4.516203 2.778539 2.174615 3.761311 3.099297 26 H 5.011841 2.862019 2.224249 3.273873 3.807886 27 H 5.421298 4.030135 3.663251 4.553156 4.919445 16 17 18 19 20 16 C 0.000000 17 H 1.092193 0.000000 18 H 1.090485 1.768185 0.000000 19 H 1.090928 1.771858 1.760683 0.000000 20 O 2.900693 3.971608 2.820190 2.955591 0.000000 21 H 4.568605 5.351198 4.821064 4.920587 2.808379 22 H 4.370861 5.171454 4.889906 4.353606 2.805046 23 H 4.723334 5.060752 5.463521 5.053866 4.501216 24 H 4.620995 5.001979 4.880739 5.379107 4.171948 25 H 4.421718 4.436893 4.937640 5.213690 4.993007 26 H 2.730832 2.586155 2.984429 3.767068 4.198471 27 H 2.977237 3.415187 2.820834 3.924684 3.114069 21 22 23 24 25 21 H 0.000000 22 H 1.763323 0.000000 23 H 2.739402 2.528473 0.000000 24 H 2.354799 3.637294 2.690528 0.000000 25 H 3.641277 4.315519 2.485962 1.748938 0.000000 26 H 4.300109 4.884205 4.053544 2.948585 2.368261 27 H 3.266635 4.261372 4.175737 2.403839 2.969628 26 27 26 H 0.000000 27 H 1.752681 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023782 0.574581 -1.635777 2 6 0 -0.647699 1.743751 -0.861528 3 6 0 -0.629430 1.246644 0.592884 4 6 0 0.836214 1.275608 1.055345 5 6 0 1.431381 0.111599 0.264467 6 6 0 0.294684 -0.489873 -0.551403 7 6 0 -0.889191 -0.271745 0.423991 8 6 0 -0.747612 -1.065530 1.718644 9 1 0 -0.961001 -2.121185 1.541582 10 1 0 0.250774 -1.015734 2.157089 11 1 0 -1.459466 -0.702711 2.463086 12 6 0 -2.255603 -0.585378 -0.168424 13 1 0 -2.436688 -0.107740 -1.131366 14 1 0 -2.371450 -1.661261 -0.314343 15 1 0 -3.040996 -0.256463 0.515777 16 6 0 0.575962 -1.883687 -1.059419 17 1 0 -0.285052 -2.272558 -1.607433 18 1 0 1.434869 -1.881399 -1.731304 19 1 0 0.800627 -2.565777 -0.238198 20 8 0 2.574473 -0.257659 0.273250 21 1 0 1.347214 2.208585 0.819579 22 1 0 0.951565 1.088800 2.122981 23 1 0 -1.322170 1.771524 1.252812 24 1 0 -0.109347 2.685298 -0.968228 25 1 0 -1.666343 1.924544 -1.204450 26 1 0 -0.632461 0.163348 -2.403592 27 1 0 0.949220 0.868174 -2.132675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4647939 1.1974192 1.1096390 Standard basis: CC-pVTZ (5D, 7F) There are 625 symmetry adapted cartesian basis functions of A symmetry. There are 554 symmetry adapted basis functions of A symmetry. 554 basis functions, 844 primitive gaussians, 625 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 690.8679985832 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 554 RedAO= T EigKep= 8.58D-05 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/scratch/webmo-5066/567380/Gau-21349.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998607 0.031665 -0.002750 -0.042126 Ang= 6.05 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) = -465.885593111 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0061 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 -0.003736683 0.001624744 0.001712931 2 6 -0.001878066 0.000146383 0.000847604 3 6 -0.000434188 0.002361479 -0.000640103 4 6 -0.001551390 -0.000946776 0.002766811 5 6 -0.000964032 0.001013027 -0.001862415 6 6 0.003518079 -0.000157497 -0.002944168 7 6 0.002067639 -0.002373408 0.002340291 8 6 0.003398169 0.000486845 -0.000776229 9 1 -0.000364427 -0.000165751 0.000404630 10 1 -0.000868025 -0.000731495 0.000334042 11 1 0.000173150 -0.000156823 -0.000389905 12 6 -0.002358733 -0.002550659 -0.001172277 13 1 0.001166856 0.000584522 0.000266812 14 1 0.000402488 0.000136683 0.000588728 15 1 0.000293262 -0.000024265 -0.000386963 16 6 -0.000844901 -0.001624869 0.000649405 17 1 0.000024468 0.000441499 0.000022814 18 1 0.000581235 0.000427762 0.000701347 19 1 -0.000300631 0.000448759 0.000230005 20 8 0.000021883 -0.000881969 0.001639893 21 1 0.000524461 0.000735591 -0.000554462 22 1 -0.000563325 0.000839461 -0.000383466 23 1 0.000731208 -0.000122399 -0.001941565 24 1 0.000378957 0.000229261 -0.000920641 25 1 0.000294239 0.000486806 -0.001265098 26 1 0.000651759 0.000132477 0.000241444 27 1 -0.000363451 -0.000359388 0.000490533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003736683 RMS 0.001278960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003193269 RMS 0.000655176 Search for a local minimum. Step number 2 out of a maximum of 162 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= -8.01D-03 DEPred=-8.16D-03 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 5.0454D-01 7.8240D-01 Trust test= 9.81D-01 RLast= 2.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00338 0.00433 0.00453 Eigenvalues --- 0.00883 0.01714 0.02309 0.03007 0.03613 Eigenvalues --- 0.03683 0.03923 0.04184 0.04275 0.04681 Eigenvalues --- 0.05158 0.05161 0.05208 0.05289 0.05538 Eigenvalues --- 0.05552 0.05563 0.05577 0.05640 0.06034 Eigenvalues --- 0.06744 0.06926 0.07013 0.07596 0.07993 Eigenvalues --- 0.08259 0.09103 0.09321 0.10751 0.11731 Eigenvalues --- 0.13326 0.15888 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16037 Eigenvalues --- 0.17743 0.21573 0.23948 0.25049 0.25675 Eigenvalues --- 0.25851 0.26806 0.27752 0.28297 0.28511 Eigenvalues --- 0.28772 0.29433 0.29783 0.31682 0.31998 Eigenvalues --- 0.32044 0.32056 0.32089 0.32149 0.32179 Eigenvalues --- 0.32209 0.32211 0.32223 0.32233 0.32240 Eigenvalues --- 0.32260 0.32357 0.32504 0.33173 1.00782 RFO step: Lambda=-5.43798375D-04 EMin= 2.29996969D-03 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.01229614 RMS(Int)= 0.00009835 Iteration 2 RMS(Cart)= 0.00011862 RMS(Int)= 0.00002232 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93809 -0.00163 0.00000 -0.00523 -0.00522 2.93287 R2 2.91674 0.00319 0.00000 0.01334 0.01335 2.93009 R3 2.06085 -0.00052 0.00000 -0.00322 -0.00322 2.05763 R4 2.06105 -0.00032 0.00000 -0.00266 -0.00266 2.05839 R5 2.90475 0.00147 0.00000 0.00242 0.00240 2.90715 R6 2.05947 -0.00035 0.00000 -0.00278 -0.00279 2.05668 R7 2.05964 -0.00100 0.00000 -0.00477 -0.00477 2.05487 R8 2.90479 -0.00058 0.00000 -0.00342 -0.00344 2.90134 R9 2.92847 0.00200 0.00000 0.00898 0.00896 2.93743 R10 2.06222 -0.00163 0.00000 -0.00674 -0.00674 2.05548 R11 2.88740 0.00045 0.00000 0.00109 0.00110 2.88851 R12 2.05898 0.00005 0.00000 -0.00150 -0.00150 2.05748 R13 2.05976 -0.00050 0.00000 -0.00313 -0.00314 2.05662 R14 2.87803 0.00015 0.00000 0.00052 0.00054 2.87857 R15 2.27010 -0.00167 0.00000 -0.00208 -0.00208 2.26802 R16 2.92788 0.00179 0.00000 0.00684 0.00683 2.93470 R17 2.85337 -0.00155 0.00000 -0.00620 -0.00620 2.84717 R18 2.88223 0.00234 0.00000 0.00711 0.00710 2.88933 R19 2.87611 0.00190 0.00000 0.00541 0.00541 2.88152 R20 2.06257 -0.00030 0.00000 -0.00239 -0.00239 2.06018 R21 2.06274 -0.00107 0.00000 -0.00464 -0.00465 2.05809 R22 2.06367 -0.00023 0.00000 -0.00216 -0.00216 2.06151 R23 2.05988 -0.00122 0.00000 -0.00509 -0.00509 2.05479 R24 2.06338 -0.00037 0.00000 -0.00258 -0.00258 2.06080 R25 2.06418 -0.00023 0.00000 -0.00213 -0.00213 2.06205 R26 2.06395 -0.00042 0.00000 -0.00267 -0.00268 2.06127 R27 2.06072 -0.00044 0.00000 -0.00289 -0.00289 2.05783 R28 2.06156 -0.00034 0.00000 -0.00254 -0.00254 2.05901 A1 1.81785 -0.00019 0.00000 0.00170 0.00169 1.81954 A2 1.95442 0.00010 0.00000 -0.00216 -0.00216 1.95226 A3 1.97242 -0.00024 0.00000 -0.00113 -0.00114 1.97128 A4 1.91792 -0.00022 0.00000 -0.00639 -0.00638 1.91155 A5 1.93564 0.00051 0.00000 0.00704 0.00702 1.94266 A6 1.86642 0.00005 0.00000 0.00083 0.00084 1.86725 A7 1.79554 0.00045 0.00000 -0.00361 -0.00365 1.79189 A8 1.96880 -0.00043 0.00000 -0.00575 -0.00577 1.96303 A9 1.95164 -0.00066 0.00000 -0.00512 -0.00507 1.94656 A10 1.94568 -0.00001 0.00000 0.00026 0.00026 1.94594 A11 1.94170 0.00016 0.00000 0.00648 0.00646 1.94816 A12 1.86248 0.00047 0.00000 0.00740 0.00737 1.86984 A13 1.86492 -0.00088 0.00000 -0.00945 -0.00952 1.85541 A14 1.78417 0.00064 0.00000 0.00698 0.00701 1.79118 A15 1.99226 0.00039 0.00000 0.00529 0.00530 1.99756 A16 1.78347 0.00102 0.00000 0.01192 0.01194 1.79542 A17 1.99793 -0.00003 0.00000 -0.00126 -0.00121 1.99673 A18 2.01614 -0.00106 0.00000 -0.01234 -0.01235 2.00379 A19 1.77350 -0.00036 0.00000 -0.00280 -0.00287 1.77063 A20 1.98036 0.00081 0.00000 0.00980 0.00979 1.99015 A21 1.97400 0.00055 0.00000 0.00676 0.00678 1.98078 A22 1.93654 -0.00017 0.00000 -0.00502 -0.00498 1.93155 A23 1.91263 -0.00033 0.00000 -0.00411 -0.00409 1.90854 A24 1.88501 -0.00053 0.00000 -0.00504 -0.00513 1.87988 A25 1.86233 0.00032 0.00000 0.00053 0.00047 1.86280 A26 2.21559 -0.00101 0.00000 -0.00319 -0.00317 2.21243 A27 2.20523 0.00069 0.00000 0.00269 0.00272 2.20795 A28 1.80801 -0.00118 0.00000 -0.00711 -0.00711 1.80090 A29 1.78348 0.00048 0.00000 0.00258 0.00258 1.78607 A30 2.01854 0.00032 0.00000 -0.00083 -0.00084 2.01770 A31 1.74919 0.00035 0.00000 0.00307 0.00305 1.75224 A32 1.98860 0.00059 0.00000 0.00178 0.00179 1.99039 A33 2.07614 -0.00066 0.00000 0.00005 0.00006 2.07620 A34 1.64935 -0.00128 0.00000 -0.00905 -0.00904 1.64031 A35 1.98435 0.00082 0.00000 0.00978 0.00975 1.99409 A36 1.97667 0.00061 0.00000 0.00505 0.00499 1.98166 A37 1.97162 0.00037 0.00000 -0.00216 -0.00213 1.96950 A38 1.99539 0.00026 0.00000 -0.00498 -0.00497 1.99042 A39 1.88230 -0.00071 0.00000 0.00078 0.00070 1.88301 A40 1.92572 -0.00038 0.00000 -0.00325 -0.00325 1.92247 A41 1.98462 -0.00060 0.00000 -0.00368 -0.00368 1.98094 A42 1.92328 0.00053 0.00000 0.00308 0.00308 1.92636 A43 1.86304 0.00057 0.00000 0.00448 0.00448 1.86752 A44 1.88019 -0.00021 0.00000 -0.00245 -0.00244 1.87775 A45 1.88309 0.00011 0.00000 0.00193 0.00193 1.88502 A46 1.98527 -0.00053 0.00000 -0.00277 -0.00277 1.98249 A47 1.92871 -0.00005 0.00000 -0.00065 -0.00065 1.92806 A48 1.91735 0.00004 0.00000 -0.00114 -0.00114 1.91621 A49 1.87138 0.00053 0.00000 0.00608 0.00608 1.87746 A50 1.87753 0.00029 0.00000 0.00249 0.00249 1.88003 A51 1.87981 -0.00025 0.00000 -0.00394 -0.00394 1.87587 A52 1.92903 0.00038 0.00000 0.00442 0.00443 1.93346 A53 1.93059 -0.00082 0.00000 -0.00665 -0.00666 1.92393 A54 1.94147 -0.00037 0.00000 -0.00325 -0.00327 1.93820 A55 1.88864 0.00042 0.00000 0.00470 0.00471 1.89336 A56 1.89383 0.00027 0.00000 0.00461 0.00461 1.89844 A57 1.87855 0.00015 0.00000 -0.00363 -0.00368 1.87487 D1 0.04329 0.00017 0.00000 0.00578 0.00575 0.04904 D2 2.14182 0.00021 0.00000 0.00093 0.00091 2.14272 D3 -2.04193 0.00004 0.00000 0.00275 0.00272 -2.03920 D4 2.11491 -0.00016 0.00000 -0.00192 -0.00193 2.11298 D5 -2.06974 -0.00011 0.00000 -0.00677 -0.00678 -2.07652 D6 0.02970 -0.00029 0.00000 -0.00495 -0.00496 0.02474 D7 -2.05909 -0.00020 0.00000 -0.00324 -0.00325 -2.06234 D8 0.03944 -0.00016 0.00000 -0.00810 -0.00810 0.03135 D9 2.13888 -0.00033 0.00000 -0.00628 -0.00628 2.13260 D10 -1.24811 -0.00004 0.00000 -0.00449 -0.00447 -1.25258 D11 0.56400 0.00015 0.00000 -0.00244 -0.00245 0.56155 D12 2.84652 -0.00010 0.00000 -0.00084 -0.00084 2.84568 D13 2.93868 0.00007 0.00000 0.00029 0.00030 2.93898 D14 -1.53240 0.00025 0.00000 0.00234 0.00232 -1.53008 D15 0.75013 0.00000 0.00000 0.00394 0.00393 0.75405 D16 0.87880 -0.00017 0.00000 -0.00105 -0.00102 0.87778 D17 2.69091 0.00002 0.00000 0.00100 0.00100 2.69190 D18 -1.30976 -0.00023 0.00000 0.00261 0.00261 -1.30715 D19 1.22935 0.00062 0.00000 0.00480 0.00475 1.23409 D20 -0.63703 -0.00047 0.00000 -0.00789 -0.00789 -0.64492 D21 -2.82676 0.00016 0.00000 -0.00057 -0.00060 -2.82737 D22 -0.88503 0.00087 0.00000 0.01365 0.01363 -0.87140 D23 -2.75141 -0.00022 0.00000 0.00097 0.00099 -2.75042 D24 1.34204 0.00041 0.00000 0.00829 0.00828 1.35033 D25 -2.96173 0.00018 0.00000 -0.00018 -0.00022 -2.96196 D26 1.45507 -0.00090 0.00000 -0.01286 -0.01286 1.44221 D27 -0.73466 -0.00027 0.00000 -0.00554 -0.00557 -0.74023 D28 -1.24829 -0.00063 0.00000 -0.02060 -0.02056 -1.26886 D29 0.83145 -0.00066 0.00000 -0.02360 -0.02360 0.80786 D30 2.98641 -0.00028 0.00000 -0.01717 -0.01711 2.96929 D31 0.61858 0.00019 0.00000 -0.01141 -0.01145 0.60713 D32 2.69833 0.00016 0.00000 -0.01442 -0.01448 2.68384 D33 -1.42991 0.00053 0.00000 -0.00799 -0.00800 -1.43791 D34 2.81116 -0.00042 0.00000 -0.01904 -0.01905 2.79210 D35 -1.39228 -0.00045 0.00000 -0.02205 -0.02209 -1.41437 D36 0.76267 -0.00007 0.00000 -0.01562 -0.01560 0.74707 D37 0.96139 -0.00027 0.00000 0.00313 0.00316 0.96455 D38 3.01240 -0.00027 0.00000 -0.00107 -0.00107 3.01132 D39 -1.11415 -0.00008 0.00000 0.01198 0.01202 -1.10213 D40 -0.96725 0.00015 0.00000 0.00734 0.00734 -0.95991 D41 1.08376 0.00014 0.00000 0.00314 0.00310 1.08686 D42 -3.04279 0.00034 0.00000 0.01619 0.01620 -3.02659 D43 3.13535 0.00007 0.00000 0.00756 0.00756 -3.14028 D44 -1.09683 0.00006 0.00000 0.00336 0.00332 -1.09351 D45 1.05980 0.00026 0.00000 0.01640 0.01642 1.07622 D46 -0.01271 0.00021 0.00000 0.01601 0.01599 0.00328 D47 3.12151 0.00013 0.00000 0.02045 0.02043 -3.14125 D48 -2.12339 -0.00046 0.00000 0.00851 0.00852 -2.11487 D49 1.01082 -0.00054 0.00000 0.01295 0.01296 1.02378 D50 2.07972 0.00051 0.00000 0.02049 0.02047 2.10019 D51 -1.06925 0.00043 0.00000 0.02493 0.02490 -1.04435 D52 1.24537 -0.00015 0.00000 -0.01239 -0.01239 1.23298 D53 -0.59286 -0.00046 0.00000 -0.01424 -0.01423 -0.60709 D54 -2.83018 -0.00024 0.00000 -0.01751 -0.01751 -2.84769 D55 -1.88890 -0.00006 0.00000 -0.01676 -0.01678 -1.90568 D56 2.55605 -0.00037 0.00000 -0.01861 -0.01862 2.53743 D57 0.31873 -0.00015 0.00000 -0.02189 -0.02190 0.29683 D58 -0.92521 0.00053 0.00000 0.00499 0.00498 -0.92023 D59 -2.98662 0.00015 0.00000 -0.00066 -0.00067 -2.98728 D60 1.13513 0.00060 0.00000 0.00411 0.00413 1.13926 D61 0.93275 -0.00050 0.00000 -0.00100 -0.00101 0.93174 D62 -1.12866 -0.00088 0.00000 -0.00664 -0.00666 -1.13532 D63 2.99308 -0.00043 0.00000 -0.00187 -0.00186 2.99123 D64 3.11121 0.00015 0.00000 0.00380 0.00379 3.11500 D65 1.04980 -0.00023 0.00000 -0.00185 -0.00186 1.04794 D66 -1.11164 0.00022 0.00000 0.00293 0.00294 -1.10870 D67 -1.08104 -0.00028 0.00000 0.01842 0.01842 -1.06262 D68 1.01033 -0.00004 0.00000 0.02286 0.02284 1.03317 D69 3.09714 -0.00064 0.00000 0.01178 0.01179 3.10893 D70 3.10955 0.00059 0.00000 0.02730 0.02730 3.13685 D71 -1.08227 0.00083 0.00000 0.03174 0.03172 -1.05055 D72 1.00454 0.00023 0.00000 0.02067 0.02068 1.02521 D73 1.05230 0.00012 0.00000 0.02144 0.02145 1.07375 D74 -3.13953 0.00036 0.00000 0.02588 0.02588 -3.11365 D75 -1.05271 -0.00024 0.00000 0.01481 0.01483 -1.03789 D76 3.12185 0.00053 0.00000 0.01331 0.01332 3.13517 D77 -1.06885 0.00058 0.00000 0.01423 0.01425 -1.05460 D78 1.04775 0.00069 0.00000 0.01643 0.01645 1.06419 D79 -1.30774 -0.00036 0.00000 0.00648 0.00647 -1.30127 D80 0.78475 -0.00032 0.00000 0.00740 0.00739 0.79215 D81 2.90135 -0.00020 0.00000 0.00960 0.00959 2.91094 D82 0.91468 -0.00031 0.00000 -0.00100 -0.00101 0.91368 D83 3.00717 -0.00026 0.00000 -0.00008 -0.00008 3.00709 D84 -1.15942 -0.00015 0.00000 0.00212 0.00212 -1.15730 D85 0.98604 -0.00078 0.00000 -0.01650 -0.01650 0.96954 D86 3.09191 -0.00050 0.00000 -0.01103 -0.01104 3.08087 D87 -1.11949 -0.00082 0.00000 -0.01700 -0.01700 -1.13649 D88 -0.87691 0.00030 0.00000 -0.00537 -0.00536 -0.88226 D89 1.22896 0.00058 0.00000 0.00009 0.00011 1.22907 D90 -2.98244 0.00026 0.00000 -0.00587 -0.00585 -2.98829 D91 -3.08549 0.00019 0.00000 0.00052 0.00052 -3.08497 D92 -0.97962 0.00047 0.00000 0.00599 0.00598 -0.97364 D93 1.09216 0.00015 0.00000 0.00003 0.00002 1.09218 Item Value Threshold Converged? Maximum Force 0.003193 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.058839 0.001800 NO RMS Displacement 0.012294 0.001200 NO Predicted change in Energy=-2.762240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018639 -0.011341 0.013545 2 6 0 0.010295 -0.023148 1.565484 3 6 0 1.509282 -0.006118 1.911057 4 6 0 2.020419 1.394322 1.544002 5 6 0 2.021850 1.326222 0.016987 6 6 0 1.522516 -0.062496 -0.360498 7 6 0 2.124479 -0.901605 0.799362 8 6 0 3.653222 -0.923542 0.784844 9 1 0 4.011901 -1.574124 -0.013044 10 1 0 4.100061 0.056217 0.621942 11 1 0 4.036360 -1.316311 1.727715 12 6 0 1.635707 -2.345402 0.840315 13 1 0 0.553331 -2.439756 0.796933 14 1 0 2.049275 -2.911868 0.005249 15 1 0 1.974148 -2.824072 1.760656 16 6 0 1.826852 -0.458830 -1.781878 17 1 0 1.451284 -1.460898 -1.993066 18 1 0 1.359343 0.238339 -2.475573 19 1 0 2.899425 -0.438940 -1.972626 20 8 0 2.349249 2.197614 -0.740596 21 1 0 1.381845 2.204609 1.891968 22 1 0 3.030372 1.593813 1.897031 23 1 0 1.740560 -0.316824 2.927468 24 1 0 -0.505535 0.838348 1.985304 25 1 0 -0.480646 -0.911713 1.955157 26 1 0 -0.489260 -0.880615 -0.401176 27 1 0 -0.464046 0.869914 -0.407019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552006 0.000000 3 C 2.413006 1.538399 0.000000 4 C 2.885361 2.459732 1.535325 0.000000 5 C 2.408722 2.874891 2.371784 1.528533 0.000000 6 C 1.550539 2.449035 2.272294 2.448948 1.523275 7 C 2.417569 2.414209 1.554423 2.415905 2.363442 8 C 3.825860 3.832887 2.589691 2.935108 2.883126 9 H 4.288256 4.572759 3.524757 3.898982 3.517558 10 H 4.127071 4.197947 2.894450 2.639248 2.509550 11 H 4.558883 4.231760 2.852428 3.383091 3.737355 12 C 2.957415 2.925867 2.575795 3.824750 3.782565 13 H 2.607066 2.593366 2.842130 4.172602 4.116728 14 H 3.540707 3.864774 3.516686 4.572949 4.238195 15 H 3.845500 3.426366 2.859997 4.224208 4.501955 16 C 2.587166 3.833345 3.734109 3.812233 2.541722 17 H 2.860101 4.099617 4.166765 4.581162 3.483375 18 H 2.838228 4.268308 4.395995 4.234419 2.799154 19 H 3.525144 4.586739 4.147629 4.062040 2.800803 20 O 3.298477 3.964908 3.548696 2.443930 1.200186 21 H 3.208930 2.636407 2.214479 1.088771 2.167192 22 H 3.898022 3.441708 2.207644 1.088316 2.150183 23 H 3.398423 2.221500 1.087712 2.218179 3.354046 24 H 2.210105 1.088350 2.185892 2.623795 3.240366 25 H 2.197683 1.087389 2.186746 3.426685 3.876511 26 H 1.088849 2.202852 3.178889 3.906090 3.369075 27 H 1.089252 2.216603 3.167796 3.202194 2.562748 6 7 8 9 10 6 C 0.000000 7 C 1.552977 0.000000 8 C 2.567706 1.528969 0.000000 9 H 2.933049 2.162093 1.090199 0.000000 10 H 2.760981 2.202686 1.089096 1.751854 0.000000 11 H 3.500300 2.165436 1.090903 1.759917 1.763697 12 C 2.581942 1.524836 2.468832 2.639960 3.447971 13 H 2.816084 2.198731 3.450851 3.656103 4.340483 14 H 2.920645 2.162736 2.670928 2.375247 3.659995 15 H 3.511349 2.154661 2.717262 2.976713 3.756627 16 C 1.506659 2.635798 3.184281 3.024416 3.348298 17 H 2.150786 2.926373 3.585257 3.238837 4.019443 18 H 2.142585 3.551071 4.152369 4.047856 4.139964 19 H 2.153263 2.915221 2.899429 2.523134 2.901463 20 O 2.436403 3.468018 3.710650 4.185660 3.083412 21 H 3.198931 3.375479 4.021219 4.982478 3.690156 22 H 3.180162 2.872739 2.821697 3.827219 2.265896 23 H 3.304988 2.240133 2.935510 3.922551 3.319918 24 H 3.229133 3.369105 4.673395 5.497331 4.866416 25 H 3.177434 2.850024 4.296351 4.949301 4.867980 26 H 2.172146 2.876345 4.309135 4.570782 4.794402 27 H 2.194990 3.360669 4.646387 5.114942 4.748888 11 12 13 14 15 11 H 0.000000 12 C 2.758558 0.000000 13 H 3.776238 1.087346 0.000000 14 H 3.075907 1.090531 1.757129 0.000000 15 H 2.554829 1.091189 1.759312 1.759206 0.000000 16 C 4.234908 3.235984 3.492305 3.043138 4.262114 17 H 4.532962 2.973956 3.090078 2.540899 4.027662 18 H 5.220249 4.212744 4.304782 4.068696 5.263267 19 H 3.969248 3.625495 4.144620 3.278736 4.525747 20 O 4.613738 4.862861 5.205239 5.172337 5.622659 21 H 4.412517 4.676860 4.843104 5.493952 5.065146 22 H 3.083748 4.310354 4.859591 4.984230 4.544438 23 H 2.776523 2.912444 3.233501 3.920322 2.775303 24 H 5.033659 4.004021 3.644089 4.950938 4.428613 25 H 4.540790 2.788779 2.178418 3.768721 3.117846 26 H 5.020284 2.863981 2.225619 3.276481 3.810370 27 H 5.439699 4.037705 3.665852 4.559454 4.928401 16 17 18 19 20 16 C 0.000000 17 H 1.090776 0.000000 18 H 1.088955 1.768805 0.000000 19 H 1.089583 1.772548 1.755994 0.000000 20 O 2.900666 3.969853 2.798003 2.961758 0.000000 21 H 4.559504 5.341746 4.789795 4.922041 2.804695 22 H 4.381344 5.192074 4.873327 4.373040 2.790265 23 H 4.712277 5.060064 5.444849 5.036745 4.488607 24 H 4.616748 4.994307 4.872084 5.374982 4.174677 25 H 4.415323 4.429721 4.933512 5.203448 4.994327 26 H 2.729216 2.576151 2.995416 3.761345 4.200933 27 H 2.983959 3.408331 2.828878 3.934102 3.128688 21 22 23 24 25 21 H 0.000000 22 H 1.758050 0.000000 23 H 2.749283 2.525064 0.000000 24 H 2.331863 3.616789 2.695744 0.000000 25 H 3.631022 4.313732 2.496605 1.750497 0.000000 26 H 4.275295 4.877741 4.045964 2.941154 2.356553 27 H 3.236366 4.247780 4.169824 2.392891 2.958774 26 27 26 H 0.000000 27 H 1.750720 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032316 0.627859 -1.617912 2 6 0 -0.617986 1.783390 -0.811327 3 6 0 -0.602033 1.240742 0.628100 4 6 0 0.867046 1.245132 1.074207 5 6 0 1.434005 0.080340 0.262894 6 6 0 0.283140 -0.480222 -0.562727 7 6 0 -0.897489 -0.271684 0.424372 8 6 0 -0.765800 -1.113881 1.693667 9 1 0 -0.992881 -2.157896 1.476870 10 1 0 0.231831 -1.088918 2.129832 11 1 0 -1.473406 -0.772978 2.450732 12 6 0 -2.269505 -0.548068 -0.180861 13 1 0 -2.440251 -0.035114 -1.124284 14 1 0 -2.399815 -1.616104 -0.358557 15 1 0 -3.049952 -0.233796 0.513999 16 6 0 0.537966 -1.858932 -1.114311 17 1 0 -0.319115 -2.209636 -1.690688 18 1 0 1.410869 -1.848713 -1.765278 19 1 0 0.736659 -2.570355 -0.313318 20 8 0 2.566821 -0.316043 0.270284 21 1 0 1.397417 2.167771 0.844283 22 1 0 0.998731 1.043245 2.135496 23 1 0 -1.279992 1.750529 1.308987 24 1 0 -0.059087 2.713695 -0.892999 25 1 0 -1.630504 1.987031 -1.151551 26 1 0 -0.633231 0.249224 -2.392041 27 1 0 0.958197 0.922306 -2.110369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4600201 1.1977260 1.1060526 Standard basis: CC-pVTZ (5D, 7F) There are 625 symmetry adapted cartesian basis functions of A symmetry. There are 554 symmetry adapted basis functions of A symmetry. 554 basis functions, 844 primitive gaussians, 625 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 690.3642596193 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 554 RedAO= T EigKep= 8.54D-05 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/scratch/webmo-5066/567380/Gau-21349.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.014181 -0.000957 0.008660 Ang= -1.91 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) = -465.885739969 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0061 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 -0.000376146 0.000043344 0.000778319 2 6 0.000246356 -0.000716534 -0.000410289 3 6 -0.000606017 0.000841035 0.000176270 4 6 0.000335818 -0.002028832 -0.000142355 5 6 -0.000421289 -0.000443472 -0.000713381 6 6 0.001038810 0.000409987 -0.000888894 7 6 -0.000354411 0.000737228 0.000571017 8 6 -0.000315064 0.000612329 0.000261417 9 1 -0.000037283 -0.000351964 -0.000329665 10 1 -0.000078832 0.000771317 0.000150667 11 1 0.000087542 -0.000207416 0.000409537 12 6 -0.000408084 0.000285568 0.000059199 13 1 -0.000393436 0.000084884 0.000054394 14 1 0.000372599 -0.000011505 -0.000333101 15 1 0.000235026 -0.000282081 0.000468542 16 6 -0.000558074 -0.000406786 0.000394540 17 1 -0.000123505 -0.000217849 -0.000130887 18 1 -0.000073453 0.000569962 -0.000519894 19 1 0.000623585 -0.000021341 -0.000188459 20 8 0.000134462 0.000334705 -0.000003454 21 1 -0.000360882 0.000314876 0.000136014 22 1 0.000873201 0.000409461 -0.000007524 23 1 0.000375683 -0.000383616 0.000708421 24 1 0.000067346 0.000472490 0.000160222 25 1 -0.000257253 -0.000659472 -0.000016736 26 1 -0.000029798 -0.000586414 -0.000368740 27 1 0.000003101 0.000430098 -0.000275177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028832 RMS 0.000480920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911320 RMS 0.000290017 Search for a local minimum. Step number 3 out of a maximum of 162 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 2 3 DE= -1.47D-04 DEPred=-2.76D-04 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 8.4853D-01 3.8671D-01 Trust test= 5.32D-01 RLast= 1.29D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00230 0.00339 0.00410 0.00452 Eigenvalues --- 0.00934 0.01757 0.02314 0.02947 0.03458 Eigenvalues --- 0.03759 0.03909 0.04206 0.04263 0.04763 Eigenvalues --- 0.05148 0.05179 0.05190 0.05236 0.05503 Eigenvalues --- 0.05545 0.05554 0.05572 0.05648 0.06050 Eigenvalues --- 0.06658 0.06898 0.07079 0.07579 0.07824 Eigenvalues --- 0.08321 0.09070 0.09413 0.10775 0.11729 Eigenvalues --- 0.14035 0.15521 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16139 Eigenvalues --- 0.17769 0.22783 0.23919 0.24998 0.25611 Eigenvalues --- 0.25888 0.26735 0.27720 0.28373 0.28737 Eigenvalues --- 0.28840 0.29729 0.30450 0.31993 0.32012 Eigenvalues --- 0.32053 0.32080 0.32090 0.32169 0.32198 Eigenvalues --- 0.32211 0.32217 0.32232 0.32238 0.32252 Eigenvalues --- 0.32314 0.32499 0.32649 0.35273 1.00872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.35064844D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86946 0.13054 Iteration 1 RMS(Cart)= 0.00912648 RMS(Int)= 0.00007252 Iteration 2 RMS(Cart)= 0.00007870 RMS(Int)= 0.00000634 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93287 0.00030 0.00068 -0.00127 -0.00058 2.93229 R2 2.93009 0.00042 -0.00174 0.00498 0.00324 2.93333 R3 2.05763 0.00060 0.00042 0.00063 0.00105 2.05867 R4 2.05839 0.00046 0.00035 0.00043 0.00078 2.05916 R5 2.90715 0.00010 -0.00031 0.00116 0.00085 2.90801 R6 2.05668 0.00042 0.00036 0.00027 0.00064 2.05732 R7 2.05487 0.00063 0.00062 0.00024 0.00086 2.05573 R8 2.90134 -0.00052 0.00045 -0.00182 -0.00137 2.89997 R9 2.93743 -0.00083 -0.00117 -0.00087 -0.00206 2.93538 R10 2.05548 0.00086 0.00088 0.00026 0.00114 2.05662 R11 2.88851 0.00046 -0.00014 0.00210 0.00196 2.89047 R12 2.05748 0.00047 0.00020 0.00078 0.00098 2.05846 R13 2.05662 0.00091 0.00041 0.00149 0.00189 2.05852 R14 2.87857 -0.00049 -0.00007 -0.00184 -0.00191 2.87666 R15 2.26802 0.00029 0.00027 -0.00039 -0.00012 2.26791 R16 2.93470 0.00030 -0.00089 0.00409 0.00320 2.93791 R17 2.84717 0.00040 0.00081 -0.00072 0.00008 2.84726 R18 2.88933 -0.00038 -0.00093 0.00099 0.00006 2.88939 R19 2.88152 0.00002 -0.00071 0.00169 0.00099 2.88251 R20 2.06018 0.00047 0.00031 0.00051 0.00083 2.06100 R21 2.05809 0.00062 0.00061 0.00023 0.00083 2.05893 R22 2.06151 0.00045 0.00028 0.00054 0.00082 2.06233 R23 2.05479 0.00040 0.00066 -0.00048 0.00018 2.05497 R24 2.06080 0.00039 0.00034 0.00026 0.00059 2.06140 R25 2.06205 0.00059 0.00028 0.00091 0.00119 2.06324 R26 2.06127 0.00028 0.00035 -0.00007 0.00027 2.06154 R27 2.05783 0.00074 0.00038 0.00109 0.00147 2.05929 R28 2.05901 0.00062 0.00033 0.00089 0.00122 2.06023 A1 1.81954 0.00004 -0.00022 0.00115 0.00092 1.82046 A2 1.95226 0.00002 0.00028 0.00025 0.00054 1.95280 A3 1.97128 0.00014 0.00015 0.00063 0.00079 1.97206 A4 1.91155 -0.00010 0.00083 -0.00413 -0.00329 1.90825 A5 1.94266 -0.00019 -0.00092 0.00056 -0.00036 1.94230 A6 1.86725 0.00008 -0.00011 0.00130 0.00118 1.86844 A7 1.79189 0.00009 0.00048 0.00028 0.00076 1.79265 A8 1.96303 -0.00006 0.00075 -0.00184 -0.00108 1.96194 A9 1.94656 -0.00004 0.00066 -0.00279 -0.00213 1.94444 A10 1.94594 -0.00017 -0.00003 -0.00262 -0.00265 1.94328 A11 1.94816 0.00002 -0.00084 0.00270 0.00186 1.95002 A12 1.86984 0.00015 -0.00096 0.00398 0.00303 1.87287 A13 1.85541 0.00041 0.00124 0.00385 0.00509 1.86050 A14 1.79118 -0.00017 -0.00092 0.00071 -0.00019 1.79098 A15 1.99756 0.00005 -0.00069 0.00399 0.00329 2.00085 A16 1.79542 -0.00051 -0.00156 -0.00422 -0.00579 1.78963 A17 1.99673 0.00009 0.00016 0.00055 0.00066 1.99739 A18 2.00379 0.00007 0.00161 -0.00514 -0.00353 2.00026 A19 1.77063 0.00038 0.00037 0.00218 0.00256 1.77319 A20 1.99015 -0.00022 -0.00128 0.00146 0.00018 1.99033 A21 1.98078 0.00025 -0.00089 0.00468 0.00381 1.98459 A22 1.93155 -0.00023 0.00065 -0.00284 -0.00220 1.92936 A23 1.90854 -0.00022 0.00053 -0.00375 -0.00322 1.90531 A24 1.87988 0.00004 0.00067 -0.00199 -0.00132 1.87857 A25 1.86280 -0.00017 -0.00006 -0.00093 -0.00100 1.86181 A26 2.21243 -0.00016 0.00041 -0.00126 -0.00087 2.21156 A27 2.20795 0.00033 -0.00035 0.00222 0.00184 2.20979 A28 1.80090 0.00031 0.00093 -0.00322 -0.00229 1.79861 A29 1.78607 -0.00046 -0.00034 -0.00014 -0.00049 1.78558 A30 2.01770 -0.00009 0.00011 -0.00120 -0.00108 2.01662 A31 1.75224 -0.00034 -0.00040 -0.00125 -0.00164 1.75060 A32 1.99039 -0.00011 -0.00023 0.00221 0.00198 1.99237 A33 2.07620 0.00062 -0.00001 0.00274 0.00273 2.07892 A34 1.64031 0.00059 0.00118 0.00122 0.00239 1.64270 A35 1.99409 -0.00049 -0.00127 -0.00311 -0.00438 1.98972 A36 1.98166 -0.00030 -0.00065 0.00119 0.00055 1.98221 A37 1.96950 -0.00030 0.00028 -0.00227 -0.00199 1.96751 A38 1.99042 -0.00026 0.00065 -0.00106 -0.00041 1.99001 A39 1.88301 0.00065 -0.00009 0.00338 0.00330 1.88631 A40 1.92247 -0.00019 0.00042 -0.00177 -0.00135 1.92112 A41 1.98094 -0.00044 0.00048 -0.00350 -0.00302 1.97791 A42 1.92636 0.00000 -0.00040 0.00068 0.00027 1.92663 A43 1.86752 0.00039 -0.00058 0.00396 0.00338 1.87090 A44 1.87775 0.00010 0.00032 -0.00020 0.00012 1.87787 A45 1.88502 0.00018 -0.00025 0.00111 0.00085 1.88587 A46 1.98249 -0.00011 0.00036 -0.00129 -0.00092 1.98157 A47 1.92806 -0.00034 0.00009 -0.00217 -0.00209 1.92597 A48 1.91621 0.00009 0.00015 0.00014 0.00029 1.91650 A49 1.87746 0.00026 -0.00079 0.00329 0.00250 1.87996 A50 1.88003 0.00004 -0.00033 0.00125 0.00092 1.88095 A51 1.87587 0.00008 0.00051 -0.00111 -0.00059 1.87528 A52 1.93346 0.00006 -0.00058 0.00191 0.00133 1.93479 A53 1.92393 0.00005 0.00087 -0.00186 -0.00098 1.92295 A54 1.93820 0.00011 0.00043 -0.00056 -0.00013 1.93807 A55 1.89336 -0.00002 -0.00062 0.00161 0.00099 1.89435 A56 1.89844 -0.00006 -0.00060 0.00129 0.00069 1.89913 A57 1.87487 -0.00015 0.00048 -0.00244 -0.00195 1.87292 D1 0.04904 0.00002 -0.00075 0.00542 0.00468 0.05371 D2 2.14272 -0.00016 -0.00012 0.00156 0.00144 2.14416 D3 -2.03920 -0.00004 -0.00036 0.00342 0.00307 -2.03613 D4 2.11298 -0.00006 0.00025 0.00132 0.00158 2.11456 D5 -2.07652 -0.00024 0.00088 -0.00254 -0.00166 -2.07818 D6 0.02474 -0.00012 0.00065 -0.00068 -0.00003 0.02471 D7 -2.06234 0.00015 0.00042 0.00365 0.00408 -2.05826 D8 0.03135 -0.00003 0.00106 -0.00021 0.00084 0.03219 D9 2.13260 0.00009 0.00082 0.00165 0.00247 2.13508 D10 -1.25258 0.00006 0.00058 -0.00463 -0.00404 -1.25662 D11 0.56155 -0.00035 0.00032 -0.00691 -0.00658 0.55496 D12 2.84568 0.00002 0.00011 -0.00427 -0.00416 2.84152 D13 2.93898 0.00006 -0.00004 -0.00351 -0.00355 2.93543 D14 -1.53008 -0.00034 -0.00030 -0.00580 -0.00609 -1.53617 D15 0.75405 0.00003 -0.00051 -0.00316 -0.00367 0.75038 D16 0.87778 0.00014 0.00013 -0.00285 -0.00272 0.87506 D17 2.69190 -0.00026 -0.00013 -0.00513 -0.00526 2.68664 D18 -1.30715 0.00011 -0.00034 -0.00250 -0.00284 -1.30999 D19 1.23409 -0.00046 -0.00062 -0.00667 -0.00729 1.22680 D20 -0.64492 0.00002 0.00103 -0.00359 -0.00256 -0.64748 D21 -2.82737 0.00003 0.00008 -0.00004 0.00004 -2.82732 D22 -0.87140 -0.00036 -0.00178 -0.00336 -0.00515 -0.87655 D23 -2.75042 0.00012 -0.00013 -0.00029 -0.00042 -2.75083 D24 1.35033 0.00013 -0.00108 0.00326 0.00219 1.35251 D25 -2.96196 -0.00044 0.00003 -0.00848 -0.00845 -2.97041 D26 1.44221 0.00004 0.00168 -0.00540 -0.00372 1.43849 D27 -0.74023 0.00004 0.00073 -0.00186 -0.00112 -0.74136 D28 -1.26886 0.00042 0.00268 0.00538 0.00808 -1.26078 D29 0.80786 0.00028 0.00308 0.00404 0.00713 0.81498 D30 2.96929 0.00035 0.00223 0.00640 0.00863 2.97793 D31 0.60713 0.00019 0.00149 0.00584 0.00734 0.61447 D32 2.68384 0.00004 0.00189 0.00450 0.00639 2.69023 D33 -1.43791 0.00011 0.00104 0.00686 0.00789 -1.43001 D34 2.79210 -0.00004 0.00249 -0.00329 -0.00080 2.79131 D35 -1.41437 -0.00019 0.00288 -0.00463 -0.00175 -1.41611 D36 0.74707 -0.00012 0.00204 -0.00227 -0.00024 0.74683 D37 0.96455 0.00010 -0.00041 -0.00038 -0.00080 0.96376 D38 3.01132 -0.00007 0.00014 -0.00326 -0.00313 3.00820 D39 -1.10213 0.00017 -0.00157 -0.00020 -0.00178 -1.10391 D40 -0.95991 -0.00012 -0.00096 -0.00339 -0.00434 -0.96425 D41 1.08686 -0.00030 -0.00041 -0.00628 -0.00667 1.08019 D42 -3.02659 -0.00006 -0.00211 -0.00321 -0.00532 -3.03191 D43 -3.14028 0.00009 -0.00099 0.00207 0.00108 -3.13920 D44 -1.09351 -0.00009 -0.00043 -0.00081 -0.00125 -1.09476 D45 1.07622 0.00015 -0.00214 0.00225 0.00010 1.07632 D46 0.00328 -0.00026 -0.00209 -0.00576 -0.00786 -0.00457 D47 -3.14125 -0.00013 -0.00267 0.00622 0.00353 -3.13771 D48 -2.11487 -0.00010 -0.00111 -0.00737 -0.00848 -2.12335 D49 1.02378 0.00002 -0.00169 0.00461 0.00291 1.02669 D50 2.10019 0.00013 -0.00267 -0.00089 -0.00356 2.09662 D51 -1.04435 0.00025 -0.00325 0.01109 0.00783 -1.03652 D52 1.23298 -0.00004 0.00162 0.00314 0.00475 1.23773 D53 -0.60709 0.00047 0.00186 0.00448 0.00633 -0.60076 D54 -2.84769 0.00000 0.00229 0.00067 0.00295 -2.84474 D55 -1.90568 -0.00016 0.00219 -0.00880 -0.00662 -1.91230 D56 2.53743 0.00035 0.00243 -0.00745 -0.00504 2.53239 D57 0.29683 -0.00012 0.00286 -0.01127 -0.00842 0.28841 D58 -0.92023 0.00003 -0.00065 0.00497 0.00432 -0.91591 D59 -2.98728 0.00036 0.00009 0.00854 0.00863 -2.97866 D60 1.13926 -0.00007 -0.00054 0.00664 0.00610 1.14536 D61 0.93174 0.00014 0.00013 0.00118 0.00132 0.93306 D62 -1.13532 0.00047 0.00087 0.00476 0.00563 -1.12969 D63 2.99123 0.00004 0.00024 0.00286 0.00310 2.99433 D64 3.11500 0.00011 -0.00049 0.00473 0.00423 3.11923 D65 1.04794 0.00044 0.00024 0.00830 0.00854 1.05648 D66 -1.10870 0.00001 -0.00038 0.00641 0.00602 -1.10268 D67 -1.06262 0.00022 -0.00240 0.02077 0.01836 -1.04425 D68 1.03317 0.00027 -0.00298 0.02280 0.01982 1.05299 D69 3.10893 0.00019 -0.00154 0.01822 0.01668 3.12561 D70 3.13685 -0.00003 -0.00356 0.02430 0.02074 -3.12560 D71 -1.05055 0.00001 -0.00414 0.02633 0.02220 -1.02835 D72 1.02521 -0.00007 -0.00270 0.02175 0.01905 1.04427 D73 1.07375 0.00003 -0.00280 0.02192 0.01912 1.09287 D74 -3.11365 0.00007 -0.00338 0.02396 0.02058 -3.09307 D75 -1.03789 -0.00001 -0.00194 0.01937 0.01743 -1.02045 D76 3.13517 -0.00014 -0.00174 0.02164 0.01990 -3.12812 D77 -1.05460 -0.00007 -0.00186 0.02309 0.02123 -1.03337 D78 1.06419 -0.00015 -0.00215 0.02257 0.02042 1.08462 D79 -1.30127 0.00014 -0.00084 0.02006 0.01922 -1.28205 D80 0.79215 0.00021 -0.00097 0.02151 0.02055 0.81270 D81 2.91094 0.00014 -0.00125 0.02099 0.01974 2.93068 D82 0.91368 0.00009 0.00013 0.01965 0.01978 0.93346 D83 3.00709 0.00016 0.00001 0.02110 0.02111 3.02821 D84 -1.15730 0.00009 -0.00028 0.02058 0.02030 -1.13699 D85 0.96954 0.00025 0.00215 -0.00604 -0.00389 0.96565 D86 3.08087 0.00026 0.00144 -0.00427 -0.00283 3.07804 D87 -1.13649 0.00021 0.00222 -0.00687 -0.00465 -1.14115 D88 -0.88226 -0.00016 0.00070 -0.00764 -0.00694 -0.88920 D89 1.22907 -0.00015 -0.00001 -0.00587 -0.00588 1.22319 D90 -2.98829 -0.00020 0.00076 -0.00847 -0.00770 -2.99600 D91 -3.08497 -0.00009 -0.00007 -0.00656 -0.00663 -3.09160 D92 -0.97364 -0.00008 -0.00078 -0.00479 -0.00557 -0.97921 D93 1.09218 -0.00013 0.00000 -0.00739 -0.00739 1.08479 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.050651 0.001800 NO RMS Displacement 0.009128 0.001200 NO Predicted change in Energy=-5.460891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016430 -0.009486 0.013056 2 6 0 0.007647 -0.025446 1.564649 3 6 0 1.506681 -0.007012 1.911952 4 6 0 2.025281 1.389083 1.541861 5 6 0 2.020610 1.323690 0.013697 6 6 0 1.521553 -0.064355 -0.362549 7 6 0 2.123249 -0.901106 0.801417 8 6 0 3.652158 -0.914128 0.790799 9 1 0 4.015462 -1.548064 -0.018906 10 1 0 4.091022 0.072943 0.648745 11 1 0 4.035396 -1.323054 1.727242 12 6 0 1.637871 -2.346596 0.842485 13 1 0 0.555387 -2.442465 0.802895 14 1 0 2.051791 -2.909683 0.004903 15 1 0 1.981512 -2.826302 1.761106 16 6 0 1.822317 -0.463342 -1.783994 17 1 0 1.428157 -1.457356 -2.000059 18 1 0 1.371278 0.246403 -2.477058 19 1 0 2.896220 -0.462492 -1.971955 20 8 0 2.354416 2.193637 -0.742651 21 1 0 1.393096 2.204332 1.891519 22 1 0 3.039136 1.585766 1.888314 23 1 0 1.740987 -0.319777 2.927681 24 1 0 -0.507234 0.836450 1.985689 25 1 0 -0.484048 -0.916118 1.949801 26 1 0 -0.491510 -0.877886 -0.404888 27 1 0 -0.463937 0.874160 -0.406208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551700 0.000000 3 C 2.413847 1.538851 0.000000 4 C 2.885953 2.464195 1.534599 0.000000 5 C 2.407093 2.877089 2.374502 1.529570 0.000000 6 C 1.552251 2.451024 2.275272 2.448061 1.522265 7 C 2.419749 2.413520 1.553335 2.408905 2.362362 8 C 3.826458 3.830283 2.585134 2.918151 2.876398 9 H 4.284915 4.570405 3.520943 3.876035 3.496780 10 H 4.124706 4.185991 2.877656 2.607138 2.500852 11 H 4.562453 4.234736 2.856656 3.380919 3.741771 12 C 2.962955 2.926925 2.575777 3.820276 3.782113 13 H 2.614135 2.592734 2.840140 4.169822 4.117479 14 H 3.543148 3.863957 3.515606 4.565340 4.233497 15 H 3.853787 3.432133 2.862974 4.221310 4.503044 16 C 2.587780 3.833823 3.737363 3.812347 2.542538 17 H 2.853407 4.095774 4.172948 4.583009 3.484312 18 H 2.846359 4.274201 4.398405 4.229084 2.790348 19 H 3.526850 4.587203 4.150061 4.066174 2.810686 20 O 3.300155 3.969293 3.550835 2.444307 1.200124 21 H 3.213226 2.645415 2.214353 1.089289 2.166915 22 H 3.898484 3.448288 2.210411 1.089319 2.149481 23 H 3.400797 2.224625 1.088314 2.218450 3.357153 24 H 2.209324 1.088687 2.184655 2.629833 3.242862 25 H 2.196234 1.087843 2.188814 3.431778 3.877957 26 H 1.089403 2.203381 3.181027 3.906817 3.366437 27 H 1.089663 2.217197 3.167596 3.202550 2.559565 6 7 8 9 10 6 C 0.000000 7 C 1.554673 0.000000 8 C 2.567451 1.529001 0.000000 9 H 2.922168 2.161470 1.090636 0.000000 10 H 2.764731 2.200957 1.089537 1.754745 0.000000 11 H 3.502993 2.165987 1.091338 1.760699 1.764953 12 C 2.583459 1.525358 2.472243 2.651902 3.451037 13 H 2.819067 2.198631 3.453397 3.667074 4.341861 14 H 2.917544 2.161925 2.676014 2.389682 3.670022 15 H 3.514232 2.155800 2.718265 2.989865 3.754066 16 C 1.506704 2.639422 3.190781 3.016959 3.369398 17 H 2.151886 2.939529 3.609732 3.259961 4.055716 18 H 2.142499 3.553961 4.150679 4.031666 4.147016 19 H 2.153696 2.912294 2.899694 2.499113 2.929558 20 O 2.436528 3.466269 3.700515 4.157308 3.073944 21 H 3.200667 3.371230 4.004965 4.960545 3.655969 22 H 3.176845 2.864390 2.798179 3.796260 2.220727 23 H 3.307417 2.237201 2.927814 3.919733 3.297036 24 H 3.231354 3.367646 4.668279 5.491729 4.849157 25 H 3.177247 2.849037 4.295520 4.951844 4.858216 26 H 2.171646 2.879701 4.312884 4.572846 4.797272 27 H 2.196563 3.362062 4.644679 5.107072 4.743683 11 12 13 14 15 11 H 0.000000 12 C 2.752918 0.000000 13 H 3.770671 1.087442 0.000000 14 H 3.068963 1.090844 1.759065 0.000000 15 H 2.545455 1.091821 1.760492 1.759586 0.000000 16 C 4.238585 3.237137 3.494859 3.039308 4.263410 17 H 4.550660 2.985763 3.096566 2.553046 4.040616 18 H 5.218894 4.220673 4.319002 4.072358 5.270288 19 H 3.965141 3.613081 4.135164 3.257264 4.512209 20 O 4.614454 4.862079 5.207558 5.166652 5.622068 21 H 4.410351 4.676680 4.845573 5.490569 5.066609 22 H 3.078914 4.303577 4.855284 4.973042 4.538843 23 H 2.777037 2.909755 3.228958 3.917506 2.775143 24 H 5.036441 4.005018 3.644097 4.950316 4.433965 25 H 4.543182 2.788362 2.173834 3.766618 3.124643 26 H 5.023647 2.871814 2.236658 3.280931 3.821478 27 H 5.442734 4.043526 3.674364 4.562386 4.936688 16 17 18 19 20 16 C 0.000000 17 H 1.090921 0.000000 18 H 1.089730 1.770185 0.000000 19 H 1.090228 1.773627 1.755878 0.000000 20 O 2.902941 3.970992 2.786835 2.976535 0.000000 21 H 4.561811 5.343554 4.787320 4.929276 2.804123 22 H 4.377824 5.193774 4.861288 4.372352 2.785737 23 H 4.714564 5.067008 5.446876 5.036007 4.490533 24 H 4.618093 4.989336 4.877815 5.379005 4.180292 25 H 4.411979 4.421636 4.938702 5.197322 4.997675 26 H 2.725358 2.562319 3.004646 3.755657 4.200908 27 H 2.985660 3.399463 2.837343 3.940667 3.130068 21 22 23 24 25 21 H 0.000000 22 H 1.758432 0.000000 23 H 2.750597 2.529144 0.000000 24 H 2.343336 3.625976 2.697908 0.000000 25 H 3.642015 4.321577 2.502529 1.753088 0.000000 26 H 4.280805 4.877891 4.049882 2.941777 2.355012 27 H 3.239982 4.247675 4.171570 2.392586 2.959101 26 27 26 H 0.000000 27 H 1.752263 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027298 0.623395 -1.622031 2 6 0 -0.637340 1.774127 -0.820878 3 6 0 -0.614519 1.239413 0.621905 4 6 0 0.852864 1.251994 1.070928 5 6 0 1.432911 0.092965 0.258659 6 6 0 0.287112 -0.481159 -0.562813 7 6 0 -0.894417 -0.275959 0.426575 8 6 0 -0.747177 -1.105189 1.702719 9 1 0 -0.943761 -2.156773 1.490558 10 1 0 0.247539 -1.045990 2.143317 11 1 0 -1.469427 -0.779461 2.453235 12 6 0 -2.265328 -0.570630 -0.173834 13 1 0 -2.444711 -0.060992 -1.117561 14 1 0 -2.381183 -1.641301 -0.347563 15 1 0 -3.048006 -0.265612 0.523626 16 6 0 0.552279 -1.858786 -1.112346 17 1 0 -0.294311 -2.210656 -1.703601 18 1 0 1.437331 -1.845959 -1.747979 19 1 0 0.740263 -2.571268 -0.308837 20 8 0 2.568378 -0.295386 0.272641 21 1 0 1.378448 2.178669 0.843804 22 1 0 0.987878 1.047669 2.132360 23 1 0 -1.298213 1.742396 1.303080 24 1 0 -0.087670 2.710063 -0.905294 25 1 0 -1.652126 1.962659 -1.164486 26 1 0 -0.632929 0.233076 -2.395690 27 1 0 0.951758 0.925539 -2.113405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4593000 1.1966766 1.1076784 Standard basis: CC-pVTZ (5D, 7F) There are 625 symmetry adapted cartesian basis functions of A symmetry. There are 554 symmetry adapted basis functions of A symmetry. 554 basis functions, 844 primitive gaussians, 625 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 690.3360470514 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 554 RedAO= T EigKep= 8.55D-05 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/scratch/webmo-5066/567380/Gau-21349.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002154 -0.000474 -0.004556 Ang= 0.58 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) = -465.885797098 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0061 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 0.000161497 -0.000577673 0.000231630 2 6 0.000543809 0.000202124 -0.000202520 3 6 0.000087405 0.000114624 -0.000317479 4 6 -0.000768783 0.000017469 0.000002596 5 6 0.001053241 -0.001105018 -0.000025870 6 6 0.000019143 0.000493182 0.000001260 7 6 -0.000321722 0.000161761 0.000100039 8 6 -0.000401891 -0.000041305 -0.000190686 9 1 0.000107058 -0.000160738 -0.000042317 10 1 0.000154793 -0.000058708 -0.000059400 11 1 -0.000029112 -0.000015851 0.000217840 12 6 0.000377860 0.000518971 -0.000051734 13 1 -0.000318529 -0.000021962 -0.000112318 14 1 0.000115209 -0.000078984 -0.000224284 15 1 0.000013492 -0.000042310 0.000171142 16 6 -0.000167806 0.000032368 0.000187201 17 1 -0.000013844 -0.000073970 -0.000051146 18 1 -0.000024805 0.000164869 -0.000202514 19 1 0.000234471 -0.000108507 -0.000123940 20 8 -0.000320448 0.000576257 -0.000130886 21 1 -0.000247353 0.000145920 0.000177490 22 1 -0.000071832 0.000101521 0.000103212 23 1 -0.000001684 -0.000111110 0.000439759 24 1 -0.000122165 0.000119864 0.000143589 25 1 0.000000169 -0.000144289 0.000227791 26 1 -0.000120424 -0.000248368 -0.000109363 27 1 0.000062249 0.000139867 -0.000159091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105018 RMS 0.000282134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469670 RMS 0.000138918 Search for a local minimum. Step number 4 out of a maximum of 162 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 2 3 4 DE= -5.71D-05 DEPred=-5.46D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.67D-02 DXNew= 8.4853D-01 2.9000D-01 Trust test= 1.05D+00 RLast= 9.67D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00228 0.00234 0.00304 0.00360 0.00521 Eigenvalues --- 0.01052 0.01930 0.02318 0.02920 0.03505 Eigenvalues --- 0.03840 0.04120 0.04245 0.04374 0.04792 Eigenvalues --- 0.05167 0.05181 0.05217 0.05433 0.05478 Eigenvalues --- 0.05537 0.05568 0.05636 0.05723 0.06124 Eigenvalues --- 0.06782 0.06889 0.07103 0.07486 0.07865 Eigenvalues --- 0.08374 0.09085 0.09412 0.10855 0.11595 Eigenvalues --- 0.13876 0.15543 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16097 0.16266 Eigenvalues --- 0.17794 0.22800 0.23782 0.25063 0.25594 Eigenvalues --- 0.26048 0.26715 0.27796 0.28463 0.28731 Eigenvalues --- 0.28811 0.29773 0.30689 0.31994 0.32042 Eigenvalues --- 0.32053 0.32087 0.32161 0.32169 0.32209 Eigenvalues --- 0.32215 0.32226 0.32234 0.32241 0.32288 Eigenvalues --- 0.32326 0.32605 0.32724 0.33477 1.01084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.10635173D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73793 0.26706 -0.00498 Iteration 1 RMS(Cart)= 0.00699568 RMS(Int)= 0.00005382 Iteration 2 RMS(Cart)= 0.00005329 RMS(Int)= 0.00002063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93229 0.00002 0.00013 -0.00001 0.00010 2.93239 R2 2.93333 -0.00013 -0.00078 0.00387 0.00309 2.93642 R3 2.05867 0.00028 -0.00029 0.00122 0.00093 2.05960 R4 2.05916 0.00016 -0.00022 0.00078 0.00056 2.05972 R5 2.90801 -0.00047 -0.00021 -0.00103 -0.00126 2.90675 R6 2.05732 0.00022 -0.00018 0.00080 0.00062 2.05794 R7 2.05573 0.00018 -0.00025 0.00078 0.00054 2.05626 R8 2.89997 -0.00022 0.00034 -0.00182 -0.00150 2.89847 R9 2.93538 0.00013 0.00058 -0.00019 0.00039 2.93576 R10 2.05662 0.00045 -0.00033 0.00146 0.00113 2.05775 R11 2.89047 0.00025 -0.00051 0.00174 0.00125 2.89172 R12 2.05846 0.00029 -0.00026 0.00128 0.00102 2.05948 R13 2.05852 0.00001 -0.00051 0.00131 0.00080 2.05931 R14 2.87666 -0.00011 0.00050 -0.00192 -0.00138 2.87528 R15 2.26791 0.00041 0.00002 0.00007 0.00010 2.26800 R16 2.93791 -0.00006 -0.00081 0.00185 0.00104 2.93894 R17 2.84726 0.00017 -0.00005 0.00011 0.00006 2.84732 R18 2.88939 -0.00018 0.00002 -0.00001 0.00000 2.88940 R19 2.88251 -0.00040 -0.00023 0.00008 -0.00016 2.88235 R20 2.06100 0.00019 -0.00023 0.00089 0.00067 2.06167 R21 2.05893 0.00000 -0.00024 0.00038 0.00014 2.05907 R22 2.06233 0.00017 -0.00023 0.00088 0.00065 2.06298 R23 2.05497 0.00034 -0.00007 0.00057 0.00050 2.05546 R24 2.06140 0.00025 -0.00017 0.00084 0.00067 2.06206 R25 2.06324 0.00016 -0.00032 0.00115 0.00082 2.06406 R26 2.06154 0.00009 -0.00009 0.00025 0.00017 2.06171 R27 2.05929 0.00026 -0.00040 0.00151 0.00112 2.06041 R28 2.06023 0.00023 -0.00033 0.00128 0.00095 2.06118 A1 1.82046 0.00000 -0.00023 0.00186 0.00163 1.82209 A2 1.95280 0.00006 -0.00015 0.00012 -0.00003 1.95277 A3 1.97206 0.00000 -0.00021 0.00084 0.00063 1.97269 A4 1.90825 0.00002 0.00083 -0.00300 -0.00217 1.90609 A5 1.94230 -0.00009 0.00013 -0.00106 -0.00093 1.94137 A6 1.86844 0.00002 -0.00031 0.00102 0.00071 1.86915 A7 1.79265 0.00009 -0.00022 -0.00041 -0.00064 1.79201 A8 1.96194 0.00007 0.00026 -0.00065 -0.00040 1.96154 A9 1.94444 0.00003 0.00053 -0.00055 -0.00001 1.94443 A10 1.94328 -0.00006 0.00070 -0.00230 -0.00160 1.94169 A11 1.95002 -0.00012 -0.00046 0.00114 0.00069 1.95070 A12 1.87287 -0.00001 -0.00076 0.00257 0.00181 1.87468 A13 1.86050 -0.00009 -0.00138 -0.00054 -0.00191 1.85858 A14 1.79098 -0.00008 0.00009 -0.00195 -0.00186 1.78913 A15 2.00085 -0.00008 -0.00084 0.00259 0.00175 2.00259 A16 1.78963 0.00012 0.00158 0.00064 0.00219 1.79182 A17 1.99739 0.00004 -0.00018 0.00122 0.00107 1.99846 A18 2.00026 0.00008 0.00086 -0.00239 -0.00152 1.99873 A19 1.77319 -0.00003 -0.00068 0.00222 0.00155 1.77474 A20 1.99033 -0.00007 0.00000 -0.00043 -0.00041 1.98992 A21 1.98459 0.00002 -0.00096 0.00376 0.00278 1.98737 A22 1.92936 0.00017 0.00055 -0.00138 -0.00083 1.92852 A23 1.90531 -0.00006 0.00082 -0.00249 -0.00167 1.90365 A24 1.87857 -0.00003 0.00032 -0.00175 -0.00143 1.87714 A25 1.86181 0.00001 0.00026 -0.00058 -0.00038 1.86142 A26 2.21156 -0.00020 0.00021 -0.00134 -0.00129 2.21027 A27 2.20979 0.00018 -0.00047 0.00213 0.00149 2.21128 A28 1.79861 0.00002 0.00057 0.00091 0.00148 1.80009 A29 1.78558 -0.00014 0.00014 -0.00328 -0.00314 1.78244 A30 2.01662 -0.00005 0.00028 -0.00175 -0.00148 2.01514 A31 1.75060 0.00001 0.00045 -0.00160 -0.00115 1.74945 A32 1.99237 0.00005 -0.00051 0.00208 0.00156 1.99392 A33 2.07892 0.00009 -0.00071 0.00313 0.00241 2.08134 A34 1.64270 0.00004 -0.00067 0.00210 0.00142 1.64413 A35 1.98972 0.00011 0.00120 -0.00056 0.00065 1.99037 A36 1.98221 0.00003 -0.00012 0.00017 0.00005 1.98226 A37 1.96751 0.00008 0.00051 -0.00013 0.00038 1.96788 A38 1.99001 -0.00008 0.00008 -0.00280 -0.00271 1.98730 A39 1.88631 -0.00016 -0.00086 0.00110 0.00023 1.88654 A40 1.92112 0.00001 0.00034 -0.00124 -0.00091 1.92021 A41 1.97791 0.00029 0.00077 -0.00108 -0.00030 1.97761 A42 1.92663 -0.00020 -0.00006 -0.00065 -0.00071 1.92592 A43 1.87090 -0.00011 -0.00086 0.00275 0.00189 1.87279 A44 1.87787 0.00002 -0.00004 -0.00042 -0.00046 1.87741 A45 1.88587 -0.00003 -0.00021 0.00077 0.00056 1.88643 A46 1.98157 -0.00004 0.00023 -0.00115 -0.00093 1.98064 A47 1.92597 -0.00006 0.00054 -0.00199 -0.00144 1.92452 A48 1.91650 0.00002 -0.00008 0.00042 0.00034 1.91684 A49 1.87996 0.00000 -0.00062 0.00200 0.00137 1.88133 A50 1.88095 0.00002 -0.00023 0.00105 0.00082 1.88177 A51 1.87528 0.00005 0.00014 -0.00021 -0.00007 1.87521 A52 1.93479 -0.00002 -0.00033 0.00110 0.00077 1.93556 A53 1.92295 0.00005 0.00022 -0.00089 -0.00066 1.92228 A54 1.93807 0.00017 0.00002 0.00050 0.00052 1.93859 A55 1.89435 -0.00003 -0.00024 0.00082 0.00059 1.89494 A56 1.89913 -0.00010 -0.00016 0.00029 0.00013 1.89926 A57 1.87292 -0.00008 0.00049 -0.00190 -0.00140 1.87151 D1 0.05371 -0.00007 -0.00120 0.00574 0.00454 0.05826 D2 2.14416 -0.00005 -0.00037 0.00244 0.00206 2.14623 D3 -2.03613 0.00000 -0.00079 0.00490 0.00411 -2.03202 D4 2.11456 -0.00002 -0.00042 0.00334 0.00292 2.11747 D5 -2.07818 0.00000 0.00040 0.00003 0.00043 -2.07775 D6 0.02471 0.00005 -0.00002 0.00250 0.00248 0.02719 D7 -2.05826 0.00005 -0.00109 0.00536 0.00428 -2.05398 D8 0.03219 0.00007 -0.00026 0.00206 0.00180 0.03398 D9 2.13508 0.00012 -0.00068 0.00452 0.00384 2.13892 D10 -1.25662 0.00013 0.00104 -0.00280 -0.00177 -1.25839 D11 0.55496 0.00011 0.00171 -0.00521 -0.00349 0.55147 D12 2.84152 0.00008 0.00109 -0.00503 -0.00393 2.83758 D13 2.93543 0.00005 0.00093 -0.00248 -0.00156 2.93387 D14 -1.53617 0.00003 0.00161 -0.00489 -0.00328 -1.53945 D15 0.75038 0.00000 0.00098 -0.00471 -0.00372 0.74666 D16 0.87506 0.00008 0.00071 -0.00121 -0.00051 0.87455 D17 2.68664 0.00005 0.00138 -0.00362 -0.00223 2.68441 D18 -1.30999 0.00003 0.00076 -0.00344 -0.00268 -1.31267 D19 1.22680 0.00013 0.00193 -0.00526 -0.00333 1.22347 D20 -0.64748 0.00006 0.00063 -0.00503 -0.00439 -0.65188 D21 -2.82732 0.00005 -0.00001 -0.00218 -0.00220 -2.82952 D22 -0.87655 0.00003 0.00142 -0.00311 -0.00171 -0.87825 D23 -2.75083 -0.00005 0.00011 -0.00289 -0.00277 -2.75360 D24 1.35251 -0.00005 -0.00053 -0.00004 -0.00057 1.35194 D25 -2.97041 0.00016 0.00221 -0.00559 -0.00338 -2.97380 D26 1.43849 0.00009 0.00091 -0.00536 -0.00444 1.43404 D27 -0.74136 0.00008 0.00027 -0.00251 -0.00225 -0.74360 D28 -1.26078 -0.00019 -0.00222 -0.00659 -0.00881 -1.26960 D29 0.81498 -0.00004 -0.00199 -0.00706 -0.00905 0.80594 D30 2.97793 -0.00011 -0.00235 -0.00669 -0.00904 2.96888 D31 0.61447 -0.00026 -0.00198 -0.00866 -0.01063 0.60383 D32 2.69023 -0.00010 -0.00175 -0.00913 -0.01087 2.67937 D33 -1.43001 -0.00018 -0.00211 -0.00876 -0.01086 -1.44087 D34 2.79131 -0.00004 0.00011 -0.01046 -0.01035 2.78096 D35 -1.41611 0.00011 0.00035 -0.01094 -0.01059 -1.42670 D36 0.74683 0.00004 -0.00001 -0.01057 -0.01058 0.73625 D37 0.96376 0.00006 0.00022 0.00384 0.00406 0.96782 D38 3.00820 0.00022 0.00081 0.00464 0.00546 3.01365 D39 -1.10391 0.00012 0.00053 0.00584 0.00636 -1.09754 D40 -0.96425 0.00015 0.00117 0.00483 0.00601 -0.95823 D41 1.08019 0.00030 0.00176 0.00564 0.00741 1.08760 D42 -3.03191 0.00020 0.00147 0.00683 0.00831 -3.02360 D43 -3.13920 -0.00004 -0.00025 0.00426 0.00402 -3.13517 D44 -1.09476 0.00011 0.00034 0.00507 0.00542 -1.08934 D45 1.07632 0.00001 0.00006 0.00626 0.00632 1.08265 D46 -0.00457 0.00021 0.00214 0.00918 0.01133 0.00675 D47 -3.13771 -0.00015 -0.00082 -0.01753 -0.01831 3.12716 D48 -2.12335 0.00023 0.00226 0.00907 0.01132 -2.11203 D49 1.02669 -0.00014 -0.00070 -0.01764 -0.01831 1.00839 D50 2.09662 0.00020 0.00104 0.01356 0.01458 2.11121 D51 -1.03652 -0.00017 -0.00193 -0.01315 -0.01505 -1.05157 D52 1.23773 -0.00026 -0.00131 -0.00960 -0.01090 1.22683 D53 -0.60076 -0.00012 -0.00173 -0.00590 -0.00762 -0.60838 D54 -2.84474 -0.00028 -0.00086 -0.00987 -0.01072 -2.85547 D55 -1.91230 0.00010 0.00165 0.01705 0.01874 -1.89356 D56 2.53239 0.00024 0.00123 0.02075 0.02202 2.55441 D57 0.28841 0.00009 0.00210 0.01678 0.01891 0.30732 D58 -0.91591 -0.00006 -0.00111 0.00158 0.00047 -0.91544 D59 -2.97866 -0.00024 -0.00226 0.00116 -0.00111 -2.97976 D60 1.14536 -0.00003 -0.00158 0.00202 0.00043 1.14580 D61 0.93306 -0.00007 -0.00035 0.00127 0.00093 0.93399 D62 -1.12969 -0.00024 -0.00151 0.00085 -0.00065 -1.13034 D63 2.99433 -0.00004 -0.00082 0.00171 0.00089 2.99522 D64 3.11923 0.00006 -0.00109 0.00459 0.00352 3.12275 D65 1.05648 -0.00012 -0.00225 0.00418 0.00194 1.05842 D66 -1.10268 0.00009 -0.00156 0.00504 0.00348 -1.09920 D67 -1.04425 0.00010 -0.00472 0.02379 0.01907 -1.02518 D68 1.05299 0.00008 -0.00508 0.02495 0.01987 1.07286 D69 3.12561 0.00012 -0.00431 0.02234 0.01802 -3.13955 D70 -3.12560 0.00007 -0.00530 0.02227 0.01697 -3.10862 D71 -1.02835 0.00005 -0.00566 0.02342 0.01777 -1.01058 D72 1.04427 0.00009 -0.00489 0.02081 0.01593 1.06020 D73 1.09287 -0.00006 -0.00490 0.02017 0.01526 1.10813 D74 -3.09307 -0.00008 -0.00526 0.02132 0.01605 -3.07702 D75 -1.02045 -0.00005 -0.00450 0.01871 0.01421 -1.00624 D76 -3.12812 -0.00016 -0.00515 -0.00077 -0.00591 -3.13403 D77 -1.03337 -0.00009 -0.00549 0.00115 -0.00434 -1.03771 D78 1.08462 -0.00007 -0.00527 0.00092 -0.00434 1.08027 D79 -1.28205 0.00001 -0.00500 0.00143 -0.00358 -1.28563 D80 0.81270 0.00007 -0.00535 0.00335 -0.00200 0.81069 D81 2.93068 0.00010 -0.00513 0.00312 -0.00201 2.92867 D82 0.93346 -0.00015 -0.00519 -0.00146 -0.00665 0.92681 D83 3.02821 -0.00009 -0.00553 0.00045 -0.00508 3.02313 D84 -1.13699 -0.00006 -0.00531 0.00023 -0.00508 -1.14208 D85 0.96565 0.00004 0.00094 0.00278 0.00371 0.96936 D86 3.07804 -0.00002 0.00069 0.00311 0.00379 3.08183 D87 -1.14115 0.00003 0.00114 0.00191 0.00304 -1.13811 D88 -0.88920 0.00002 0.00179 0.00171 0.00350 -0.88570 D89 1.22319 -0.00004 0.00154 0.00203 0.00358 1.22677 D90 -2.99600 0.00000 0.00199 0.00083 0.00282 -2.99317 D91 -3.09160 0.00009 0.00174 0.00305 0.00479 -3.08681 D92 -0.97921 0.00003 0.00149 0.00338 0.00487 -0.97434 D93 1.08479 0.00007 0.00194 0.00218 0.00412 1.08891 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.036552 0.001800 NO RMS Displacement 0.006993 0.001200 NO Predicted change in Energy=-3.037332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019490 -0.009182 0.015519 2 6 0 0.011112 -0.029232 1.567121 3 6 0 1.509712 -0.005814 1.913048 4 6 0 2.020611 1.391709 1.540934 5 6 0 2.027307 1.322376 0.012286 6 6 0 1.525449 -0.063987 -0.363485 7 6 0 2.125488 -0.900485 0.802251 8 6 0 3.654367 -0.917233 0.792154 9 1 0 4.015561 -1.556641 -0.014661 10 1 0 4.095383 0.068456 0.646639 11 1 0 4.035731 -1.323913 1.730739 12 6 0 1.636248 -2.344647 0.841035 13 1 0 0.553383 -2.436772 0.796089 14 1 0 2.053785 -2.907771 0.004814 15 1 0 1.974700 -2.825871 1.761304 16 6 0 1.821289 -0.464647 -1.785525 17 1 0 1.409874 -1.450849 -2.005628 18 1 0 1.384452 0.256129 -2.477228 19 1 0 2.895702 -0.481835 -1.972703 20 8 0 2.344032 2.199596 -0.743087 21 1 0 1.379672 2.203940 1.883281 22 1 0 3.030912 1.599877 1.892350 23 1 0 1.747910 -0.318129 2.928653 24 1 0 -0.505147 0.831216 1.990278 25 1 0 -0.477511 -0.922856 1.950140 26 1 0 -0.487911 -0.877391 -0.404745 27 1 0 -0.460676 0.875750 -0.402029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551755 0.000000 3 C 2.412755 1.538185 0.000000 4 C 2.879908 2.461269 1.533805 0.000000 5 C 2.409229 2.882603 2.375897 1.530234 0.000000 6 C 1.553886 2.453908 2.277330 2.447661 1.521535 7 C 2.418387 2.411368 1.553540 2.410561 2.361100 8 C 3.826232 3.829155 2.585853 2.925926 2.875999 9 H 4.285339 4.568438 3.521421 3.884903 3.498946 10 H 4.125196 4.187851 2.880104 2.618289 2.500332 11 H 4.560778 4.230902 2.855065 3.386937 3.740281 12 C 2.958003 2.920516 2.575920 3.820726 3.779790 13 H 2.605288 2.585497 2.841077 4.167111 4.113148 14 H 3.541227 3.859962 3.515498 4.565774 4.230237 15 H 3.847642 3.422656 2.862161 4.223583 4.502198 16 C 2.587989 3.834914 3.739926 3.814592 2.543230 17 H 2.845454 4.091707 4.177812 4.585982 3.484821 18 H 2.854347 4.280684 4.399867 4.223726 2.783492 19 H 3.528317 4.588689 4.152905 4.076958 2.819480 20 O 3.295099 3.968281 3.551757 2.444184 1.200174 21 H 3.199459 2.638176 2.213777 1.089828 2.167304 22 H 3.896181 3.446587 2.211950 1.089741 2.149155 23 H 3.401357 2.225690 1.088914 2.218936 3.357754 24 H 2.209341 1.089017 2.183173 2.625932 3.250694 25 H 2.196491 1.088127 2.188926 3.430055 3.882069 26 H 1.089892 2.203782 3.181557 3.902199 3.367375 27 H 1.089959 2.217912 3.165306 3.193447 2.561482 6 7 8 9 10 6 C 0.000000 7 C 1.555221 0.000000 8 C 2.568233 1.529004 0.000000 9 H 2.924098 2.161079 1.090988 0.000000 10 H 2.764498 2.200806 1.089611 1.756312 0.000000 11 H 3.503527 2.165736 1.091682 1.760963 1.765651 12 C 2.581579 1.525276 2.472389 2.648453 3.450827 13 H 2.814183 2.198120 3.453276 3.663144 4.340998 14 H 2.915800 2.161075 2.672828 2.382120 3.665787 15 H 3.513482 2.156301 2.720925 2.988329 3.757247 16 C 1.506734 2.641794 3.195221 3.023780 3.372110 17 H 2.152528 2.949439 3.626304 3.280968 4.068756 18 H 2.142491 3.555541 4.149476 4.033994 4.140401 19 H 2.154477 2.910131 2.899927 2.498644 2.933088 20 O 2.436798 3.470782 3.713296 4.175396 3.088742 21 H 3.195732 3.370805 4.013293 4.969112 3.669423 22 H 3.181768 2.874007 2.816908 3.817045 2.242798 23 H 3.309418 2.236803 2.925428 3.916535 3.296614 24 H 3.234952 3.366072 4.668419 5.491671 4.853045 25 H 3.178422 2.844953 4.291082 4.944677 4.857281 26 H 2.171854 2.878755 4.311917 4.571084 4.796522 27 H 2.197564 3.360587 4.644830 5.109137 4.744376 11 12 13 14 15 11 H 0.000000 12 C 2.755176 0.000000 13 H 3.773430 1.087705 0.000000 14 H 3.068474 1.091197 1.760444 0.000000 15 H 2.550424 1.092256 1.761585 1.760176 0.000000 16 C 4.243372 3.235345 3.487347 3.037799 4.263673 17 H 4.568553 2.992258 3.091154 2.564979 4.049628 18 H 5.218506 4.223542 4.319374 4.076617 5.273734 19 H 3.965381 3.601862 4.120005 3.241074 4.503949 20 O 4.625665 4.864211 5.203017 5.169990 5.627051 21 H 4.418560 4.673517 4.837453 5.487501 5.066354 22 H 3.095857 4.313888 4.861530 4.983620 4.551924 23 H 2.771412 2.911596 3.234713 3.917734 2.775411 24 H 5.033043 3.999055 3.636801 4.946739 4.424518 25 H 4.536336 2.778414 2.164837 3.759208 3.109738 26 H 5.022252 2.866506 2.226648 3.278781 3.814813 27 H 5.441038 4.038967 3.665598 4.561038 4.930829 16 17 18 19 20 16 C 0.000000 17 H 1.091010 0.000000 18 H 1.090320 1.771109 0.000000 19 H 1.090731 1.774193 1.755851 0.000000 20 O 2.908286 3.973966 2.775806 3.001060 0.000000 21 H 4.558127 5.336854 4.775776 4.937646 2.797825 22 H 4.387734 5.208544 4.858981 4.392088 2.788726 23 H 4.717025 5.073899 5.448433 5.036617 4.491768 24 H 4.620417 4.984215 4.884662 5.384710 4.178705 25 H 4.410174 4.414646 4.945554 5.192472 4.996428 26 H 2.722006 2.548190 3.014266 3.750173 4.195501 27 H 2.986317 3.388739 2.845150 3.946559 3.120140 21 22 23 24 25 21 H 0.000000 22 H 1.758285 0.000000 23 H 2.754857 2.529578 0.000000 24 H 2.334173 3.619965 2.697742 0.000000 25 H 3.637369 4.321638 2.505131 1.754749 0.000000 26 H 4.268200 4.878075 4.052556 2.942069 2.355347 27 H 3.220809 4.240250 4.170928 2.393135 2.961076 26 27 26 H 0.000000 27 H 1.753355 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034321 0.612076 -1.622608 2 6 0 -0.631753 1.769306 -0.831970 3 6 0 -0.610734 1.245873 0.614264 4 6 0 0.856639 1.258679 1.060593 5 6 0 1.432196 0.083626 0.267120 6 6 0 0.287708 -0.489017 -0.555861 7 6 0 -0.896786 -0.269676 0.427794 8 6 0 -0.760665 -1.091594 1.709892 9 1 0 -0.967291 -2.142744 1.503390 10 1 0 0.233275 -1.037686 2.153097 11 1 0 -1.482997 -0.754114 2.455622 12 6 0 -2.265201 -0.562034 -0.179194 13 1 0 -2.433863 -0.060618 -1.129582 14 1 0 -2.385201 -1.634321 -0.342020 15 1 0 -3.051391 -0.245518 0.509824 16 6 0 0.547168 -1.870077 -1.099552 17 1 0 -0.291895 -2.213370 -1.706532 18 1 0 1.445064 -1.867438 -1.718079 19 1 0 0.713040 -2.584583 -0.292295 20 8 0 2.570512 -0.296634 0.274669 21 1 0 1.386273 2.179495 0.817056 22 1 0 0.995375 1.071477 2.125132 23 1 0 -1.293675 1.754491 1.292962 24 1 0 -0.080255 2.704077 -0.921470 25 1 0 -1.646125 1.955203 -1.179117 26 1 0 -0.623853 0.217109 -2.396348 27 1 0 0.962062 0.908625 -2.111859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4597890 1.1962045 1.1065194 Standard basis: CC-pVTZ (5D, 7F) There are 625 symmetry adapted cartesian basis functions of A symmetry. There are 554 symmetry adapted basis functions of A symmetry. 554 basis functions, 844 primitive gaussians, 625 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 690.2459999094 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 554 RedAO= T EigKep= 8.55D-05 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/scratch/webmo-5066/567380/Gau-21349.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003439 0.001274 0.001840 Ang= 0.47 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) = -465.885805551 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0061 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 0.000383353 -0.000206352 -0.000277513 2 6 0.000203014 0.000500744 -0.000133883 3 6 0.000088354 -0.000574690 -0.000364506 4 6 0.001092165 0.000264928 -0.000266536 5 6 -0.002769880 0.000611657 0.000258797 6 6 0.000496794 -0.000251179 0.000901311 7 6 -0.000180968 -0.000083052 -0.000399989 8 6 -0.000540402 -0.000262188 0.000000042 9 1 0.000161969 0.000175750 0.000057815 10 1 0.000187715 -0.000005187 -0.000014683 11 1 -0.000042000 0.000109643 0.000020603 12 6 0.000615800 0.000262870 0.000216123 13 1 0.000028344 -0.000245622 -0.000129464 14 1 -0.000100880 -0.000045185 -0.000052330 15 1 -0.000114639 0.000032432 -0.000047783 16 6 0.000144301 0.000225369 -0.000050876 17 1 0.000090104 0.000015316 -0.000022151 18 1 -0.000017974 -0.000113034 0.000072488 19 1 -0.000044957 -0.000159475 -0.000025450 20 8 0.000865328 -0.000022920 -0.000225593 21 1 -0.000038591 -0.000087191 -0.000162363 22 1 -0.000161148 -0.000252729 0.000282175 23 1 -0.000219257 0.000070908 0.000114274 24 1 -0.000209218 -0.000197142 0.000062677 25 1 0.000011293 0.000156253 0.000216616 26 1 -0.000000336 0.000124418 -0.000010974 27 1 0.000071716 -0.000044341 -0.000018826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769880 RMS 0.000419786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457675 RMS 0.000139562 Search for a local minimum. Step number 5 out of a maximum of 162 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 2 3 4 5 DE= -8.45D-06 DEPred=-3.04D-05 R= 2.78D-01 Trust test= 2.78D-01 RLast= 8.64D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00209 0.00249 0.00256 0.00370 0.00671 Eigenvalues --- 0.01426 0.02105 0.02283 0.02867 0.03358 Eigenvalues --- 0.03839 0.04134 0.04247 0.04591 0.04967 Eigenvalues --- 0.05165 0.05190 0.05247 0.05475 0.05530 Eigenvalues --- 0.05557 0.05588 0.05686 0.05723 0.06169 Eigenvalues --- 0.06759 0.06887 0.07097 0.07585 0.08024 Eigenvalues --- 0.08528 0.09239 0.09598 0.10857 0.11627 Eigenvalues --- 0.14367 0.15540 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16066 0.16163 0.16391 Eigenvalues --- 0.17789 0.22701 0.23739 0.25153 0.25558 Eigenvalues --- 0.26049 0.26742 0.27667 0.28461 0.28678 Eigenvalues --- 0.28869 0.29817 0.30474 0.31871 0.32000 Eigenvalues --- 0.32043 0.32083 0.32098 0.32171 0.32200 Eigenvalues --- 0.32210 0.32217 0.32229 0.32235 0.32241 Eigenvalues --- 0.32304 0.32513 0.32738 0.33241 1.00988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.17785886D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44190 0.46988 0.07595 0.01226 Iteration 1 RMS(Cart)= 0.00356280 RMS(Int)= 0.00001224 Iteration 2 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93239 0.00007 0.00006 0.00029 0.00035 2.93274 R2 2.93642 -0.00040 -0.00217 0.00109 -0.00108 2.93533 R3 2.05960 -0.00011 -0.00057 0.00062 0.00005 2.05965 R4 2.05972 -0.00005 -0.00035 0.00040 0.00006 2.05978 R5 2.90675 -0.00016 0.00060 -0.00080 -0.00020 2.90655 R6 2.05794 -0.00002 -0.00037 0.00050 0.00013 2.05808 R7 2.05626 -0.00007 -0.00032 0.00039 0.00007 2.05633 R8 2.89847 0.00016 0.00100 -0.00111 -0.00011 2.89836 R9 2.93576 -0.00003 -0.00014 -0.00004 -0.00019 2.93557 R10 2.05775 0.00004 -0.00065 0.00101 0.00036 2.05811 R11 2.89172 -0.00027 -0.00089 0.00073 -0.00016 2.89156 R12 2.05948 -0.00011 -0.00064 0.00068 0.00004 2.05952 R13 2.05931 -0.00008 -0.00057 0.00049 -0.00008 2.05923 R14 2.87528 -0.00009 0.00093 -0.00076 0.00017 2.87546 R15 2.26800 0.00036 -0.00002 0.00025 0.00023 2.26823 R16 2.93894 -0.00028 -0.00094 0.00015 -0.00080 2.93814 R17 2.84732 0.00006 0.00004 0.00021 0.00025 2.84756 R18 2.88940 -0.00024 -0.00010 -0.00040 -0.00049 2.88890 R19 2.88235 -0.00012 -0.00007 -0.00040 -0.00047 2.88188 R20 2.06167 -0.00007 -0.00041 0.00046 0.00005 2.06172 R21 2.05907 0.00006 -0.00009 0.00021 0.00012 2.05918 R22 2.06298 -0.00005 -0.00041 0.00047 0.00006 2.06304 R23 2.05546 0.00001 -0.00023 0.00050 0.00027 2.05573 R24 2.06206 0.00002 -0.00039 0.00058 0.00019 2.06225 R25 2.06406 -0.00010 -0.00054 0.00053 -0.00001 2.06405 R26 2.06171 -0.00003 -0.00008 0.00014 0.00005 2.06176 R27 2.06041 -0.00010 -0.00072 0.00075 0.00003 2.06044 R28 2.06118 -0.00006 -0.00061 0.00068 0.00007 2.06126 A1 1.82209 0.00001 -0.00101 0.00051 -0.00051 1.82158 A2 1.95277 0.00002 -0.00001 0.00073 0.00072 1.95349 A3 1.97269 0.00000 -0.00041 0.00015 -0.00025 1.97244 A4 1.90609 0.00005 0.00158 -0.00056 0.00102 1.90711 A5 1.94137 -0.00006 0.00047 -0.00144 -0.00097 1.94040 A6 1.86915 -0.00002 -0.00051 0.00053 0.00002 1.86917 A7 1.79201 -0.00014 0.00033 0.00015 0.00048 1.79249 A8 1.96154 0.00011 0.00039 0.00027 0.00066 1.96221 A9 1.94443 0.00012 0.00025 0.00035 0.00060 1.94503 A10 1.94169 0.00015 0.00112 -0.00038 0.00075 1.94243 A11 1.95070 -0.00007 -0.00063 -0.00061 -0.00124 1.94947 A12 1.87468 -0.00016 -0.00137 0.00020 -0.00117 1.87351 A13 1.85858 -0.00008 0.00073 -0.00101 -0.00028 1.85830 A14 1.78913 0.00015 0.00097 -0.00009 0.00088 1.79001 A15 2.00259 -0.00006 -0.00133 0.00064 -0.00069 2.00191 A16 1.79182 -0.00001 -0.00086 0.00026 -0.00059 1.79123 A17 1.99846 -0.00002 -0.00064 0.00050 -0.00014 1.99831 A18 1.99873 0.00003 0.00131 -0.00043 0.00088 1.99961 A19 1.77474 -0.00006 -0.00105 0.00046 -0.00059 1.77415 A20 1.98992 0.00004 0.00009 -0.00023 -0.00015 1.98977 A21 1.98737 -0.00022 -0.00197 0.00096 -0.00100 1.98637 A22 1.92852 -0.00018 0.00072 -0.00112 -0.00040 1.92812 A23 1.90365 0.00035 0.00126 0.00055 0.00182 1.90547 A24 1.87714 0.00007 0.00098 -0.00059 0.00039 1.87753 A25 1.86142 -0.00001 0.00030 0.00010 0.00039 1.86181 A26 2.21027 0.00003 0.00084 -0.00094 -0.00012 2.21015 A27 2.21128 -0.00001 -0.00103 0.00099 -0.00005 2.21123 A28 1.80009 -0.00017 -0.00054 -0.00056 -0.00110 1.79899 A29 1.78244 0.00015 0.00176 -0.00256 -0.00080 1.78165 A30 2.01514 0.00005 0.00093 -0.00107 -0.00014 2.01500 A31 1.74945 0.00023 0.00075 0.00136 0.00211 1.75156 A32 1.99392 0.00000 -0.00107 0.00128 0.00022 1.99414 A33 2.08134 -0.00022 -0.00159 0.00133 -0.00025 2.08108 A34 1.64413 -0.00012 -0.00089 0.00087 -0.00002 1.64410 A35 1.99037 -0.00003 -0.00010 0.00011 0.00002 1.99038 A36 1.98226 0.00021 -0.00014 0.00083 0.00069 1.98295 A37 1.96788 0.00013 -0.00001 0.00062 0.00061 1.96849 A38 1.98730 0.00008 0.00161 -0.00147 0.00014 1.98744 A39 1.88654 -0.00023 -0.00043 -0.00076 -0.00119 1.88535 A40 1.92021 0.00023 0.00066 -0.00001 0.00066 1.92087 A41 1.97761 0.00021 0.00048 0.00044 0.00092 1.97853 A42 1.92592 -0.00011 0.00033 -0.00090 -0.00057 1.92535 A43 1.87279 -0.00023 -0.00141 0.00072 -0.00069 1.87210 A44 1.87741 -0.00002 0.00028 -0.00028 0.00000 1.87741 A45 1.88643 -0.00009 -0.00041 0.00004 -0.00038 1.88606 A46 1.98064 0.00028 0.00063 -0.00007 0.00057 1.98121 A47 1.92452 0.00005 0.00100 -0.00097 0.00003 1.92456 A48 1.91684 0.00002 -0.00020 0.00044 0.00024 1.91708 A49 1.88133 -0.00023 -0.00106 0.00011 -0.00095 1.88038 A50 1.88177 -0.00013 -0.00057 0.00035 -0.00022 1.88155 A51 1.87521 0.00000 0.00014 0.00016 0.00030 1.87551 A52 1.93556 0.00000 -0.00060 0.00034 -0.00026 1.93530 A53 1.92228 -0.00003 0.00054 -0.00037 0.00017 1.92245 A54 1.93859 0.00014 -0.00024 0.00087 0.00063 1.93922 A55 1.89494 -0.00002 -0.00047 0.00016 -0.00032 1.89462 A56 1.89926 -0.00012 -0.00019 -0.00043 -0.00062 1.89864 A57 1.87151 0.00003 0.00100 -0.00062 0.00038 1.87190 D1 0.05826 -0.00013 -0.00302 -0.00412 -0.00714 0.05111 D2 2.14623 0.00001 -0.00129 -0.00435 -0.00564 2.14059 D3 -2.03202 -0.00003 -0.00260 -0.00366 -0.00626 -2.03828 D4 2.11747 -0.00006 -0.00174 -0.00412 -0.00587 2.11161 D5 -2.07775 0.00009 -0.00001 -0.00435 -0.00436 -2.08211 D6 0.02719 0.00005 -0.00132 -0.00366 -0.00498 0.02221 D7 -2.05398 -0.00006 -0.00271 -0.00278 -0.00549 -2.05947 D8 0.03398 0.00008 -0.00098 -0.00301 -0.00399 0.03000 D9 2.13892 0.00005 -0.00229 -0.00232 -0.00461 2.13431 D10 -1.25839 -0.00008 0.00140 0.00312 0.00451 -1.25387 D11 0.55147 0.00016 0.00256 0.00366 0.00622 0.55769 D12 2.83758 0.00002 0.00257 0.00257 0.00514 2.84272 D13 2.93387 -0.00014 0.00118 0.00227 0.00345 2.93732 D14 -1.53945 0.00010 0.00234 0.00281 0.00515 -1.53430 D15 0.74666 -0.00004 0.00235 0.00172 0.00407 0.75073 D16 0.87455 -0.00011 0.00054 0.00283 0.00337 0.87791 D17 2.68441 0.00013 0.00170 0.00337 0.00507 2.68948 D18 -1.31267 -0.00001 0.00171 0.00228 0.00399 -1.30868 D19 1.22347 0.00014 0.00245 0.00292 0.00537 1.22884 D20 -0.65188 0.00012 0.00277 0.00300 0.00577 -0.64610 D21 -2.82952 0.00001 0.00123 0.00322 0.00445 -2.82507 D22 -0.87825 0.00002 0.00124 0.00270 0.00394 -0.87431 D23 -2.75360 0.00000 0.00157 0.00278 0.00434 -2.74925 D24 1.35194 -0.00011 0.00002 0.00300 0.00302 1.35496 D25 -2.97380 0.00017 0.00264 0.00312 0.00576 -2.96804 D26 1.43404 0.00014 0.00297 0.00320 0.00617 1.44021 D27 -0.74360 0.00004 0.00142 0.00342 0.00485 -0.73876 D28 -1.26960 0.00012 0.00446 0.00134 0.00580 -1.26379 D29 0.80594 -0.00011 0.00471 0.00017 0.00488 0.81082 D30 2.96888 -0.00017 0.00449 -0.00003 0.00446 2.97334 D31 0.60383 0.00025 0.00543 0.00102 0.00645 0.61028 D32 2.67937 0.00002 0.00568 -0.00015 0.00552 2.68489 D33 -1.44087 -0.00003 0.00546 -0.00036 0.00510 -1.43577 D34 2.78096 0.00027 0.00608 0.00095 0.00704 2.78799 D35 -1.42670 0.00004 0.00633 -0.00021 0.00612 -1.42058 D36 0.73625 -0.00001 0.00612 -0.00042 0.00570 0.74195 D37 0.96782 -0.00007 -0.00224 0.00034 -0.00190 0.96592 D38 3.01365 0.00001 -0.00276 0.00154 -0.00122 3.01244 D39 -1.09754 -0.00016 -0.00354 0.00128 -0.00226 -1.09981 D40 -0.95823 -0.00003 -0.00306 0.00137 -0.00170 -0.95993 D41 1.08760 0.00005 -0.00358 0.00257 -0.00101 1.08659 D42 -3.02360 -0.00013 -0.00437 0.00231 -0.00206 -3.02566 D43 -3.13517 -0.00002 -0.00243 0.00082 -0.00162 -3.13679 D44 -1.08934 0.00006 -0.00295 0.00202 -0.00093 -1.09027 D45 1.08265 -0.00012 -0.00374 0.00176 -0.00198 1.08067 D46 0.00675 -0.00033 -0.00582 -0.00295 -0.00877 -0.00202 D47 3.12716 0.00025 0.00965 0.00422 0.01385 3.14102 D48 -2.11203 -0.00027 -0.00568 -0.00240 -0.00808 -2.12010 D49 1.00839 0.00032 0.00980 0.00476 0.01455 1.02293 D50 2.11121 -0.00046 -0.00808 -0.00136 -0.00942 2.10178 D51 -1.05157 0.00013 0.00740 0.00581 0.01320 -1.03836 D52 1.22683 0.00040 0.00582 0.00134 0.00716 1.23399 D53 -0.60838 0.00022 0.00387 0.00379 0.00766 -0.60072 D54 -2.85547 0.00033 0.00594 0.00039 0.00632 -2.84914 D55 -1.89356 -0.00019 -0.00967 -0.00580 -0.01548 -1.90905 D56 2.55441 -0.00037 -0.01161 -0.00335 -0.01498 2.53943 D57 0.30732 -0.00026 -0.00954 -0.00676 -0.01632 0.29101 D58 -0.91544 -0.00002 -0.00071 -0.00202 -0.00273 -0.91817 D59 -2.97976 0.00004 -0.00014 -0.00279 -0.00292 -2.98269 D60 1.14580 0.00018 -0.00083 -0.00108 -0.00191 1.14388 D61 0.93399 -0.00010 -0.00062 -0.00288 -0.00350 0.93048 D62 -1.13034 -0.00004 -0.00005 -0.00364 -0.00370 -1.13404 D63 2.99522 0.00010 -0.00075 -0.00194 -0.00269 2.99253 D64 3.12275 -0.00005 -0.00238 0.00073 -0.00166 3.12109 D65 1.05842 0.00001 -0.00181 -0.00004 -0.00185 1.05657 D66 -1.09920 0.00015 -0.00251 0.00167 -0.00084 -1.10004 D67 -1.02518 -0.00008 -0.01249 0.01375 0.00126 -1.02392 D68 1.07286 -0.00013 -0.01312 0.01393 0.00081 1.07367 D69 -3.13955 -0.00003 -0.01168 0.01347 0.00179 -3.13776 D70 -3.10862 0.00011 -0.01164 0.01432 0.00268 -3.10594 D71 -1.01058 0.00007 -0.01226 0.01450 0.00223 -1.00835 D72 1.06020 0.00017 -0.01082 0.01404 0.00321 1.06341 D73 1.10813 -0.00002 -0.01047 0.01020 -0.00027 1.10786 D74 -3.07702 -0.00007 -0.01109 0.01037 -0.00072 -3.07773 D75 -1.00624 0.00003 -0.00965 0.00991 0.00026 -1.00597 D76 -3.13403 0.00006 0.00138 -0.00648 -0.00510 -3.13913 D77 -1.03771 0.00006 0.00037 -0.00527 -0.00490 -1.04261 D78 1.08027 0.00002 0.00042 -0.00558 -0.00516 1.07511 D79 -1.28563 -0.00003 0.00022 -0.00499 -0.00477 -1.29040 D80 0.81069 -0.00002 -0.00078 -0.00378 -0.00456 0.80613 D81 2.92867 -0.00007 -0.00074 -0.00409 -0.00483 2.92385 D82 0.92681 0.00000 0.00198 -0.00705 -0.00507 0.92174 D83 3.02313 0.00000 0.00097 -0.00584 -0.00486 3.01826 D84 -1.14208 -0.00005 0.00102 -0.00614 -0.00512 -1.14720 D85 0.96936 0.00009 -0.00153 0.00735 0.00583 0.97519 D86 3.08183 0.00001 -0.00173 0.00675 0.00502 3.08685 D87 -1.13811 0.00006 -0.00108 0.00663 0.00555 -1.13256 D88 -0.88570 0.00007 -0.00128 0.00665 0.00537 -0.88033 D89 1.22677 -0.00001 -0.00148 0.00604 0.00456 1.23133 D90 -2.99317 0.00003 -0.00082 0.00592 0.00510 -2.98808 D91 -3.08681 0.00001 -0.00210 0.00751 0.00541 -3.08140 D92 -0.97434 -0.00006 -0.00230 0.00690 0.00460 -0.96974 D93 1.08891 -0.00002 -0.00165 0.00678 0.00513 1.09404 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.013720 0.001800 NO RMS Displacement 0.003563 0.001200 NO Predicted change in Energy=-2.669278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018483 -0.013319 0.015287 2 6 0 0.010730 -0.026469 1.567154 3 6 0 1.509274 -0.005895 1.913030 4 6 0 2.022141 1.391105 1.541906 5 6 0 2.020071 1.325015 0.013187 6 6 0 1.524166 -0.063445 -0.363112 7 6 0 2.124761 -0.899981 0.801745 8 6 0 3.653374 -0.917105 0.791575 9 1 0 4.015035 -1.560082 -0.012223 10 1 0 4.095534 0.067505 0.641834 11 1 0 4.034171 -1.319682 1.732195 12 6 0 1.636960 -2.344389 0.839720 13 1 0 0.554347 -2.438358 0.789436 14 1 0 2.058691 -2.907896 0.005737 15 1 0 1.971394 -2.824493 1.762035 16 6 0 1.821482 -0.462576 -1.785414 17 1 0 1.411791 -1.449373 -2.006205 18 1 0 1.383430 0.257615 -2.476987 19 1 0 2.895964 -0.478465 -1.972536 20 8 0 2.347715 2.198646 -0.741884 21 1 0 1.384806 2.204112 1.889172 22 1 0 3.034438 1.594925 1.889982 23 1 0 1.746202 -0.318741 2.928973 24 1 0 -0.504036 0.836392 1.987391 25 1 0 -0.479446 -0.917217 1.954967 26 1 0 -0.486367 -0.884651 -0.401640 27 1 0 -0.464184 0.868616 -0.405781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551942 0.000000 3 C 2.413284 1.538080 0.000000 4 C 2.884028 2.460880 1.533746 0.000000 5 C 2.407799 2.877286 2.375214 1.530149 0.000000 6 C 1.553312 2.453117 2.276919 2.448017 1.521626 7 C 2.416835 2.412053 1.553437 2.409863 2.362920 8 C 3.825164 3.829310 2.585562 2.924337 2.881088 9 H 4.285517 4.569558 3.521496 3.885414 3.507750 10 H 4.125705 4.189353 2.882719 2.619352 2.506806 11 H 4.558520 4.229387 2.851989 3.381248 3.742460 12 C 2.955173 2.923447 2.576209 3.820385 3.780801 13 H 2.601398 2.591829 2.844508 4.169582 4.112650 14 H 3.541345 3.864557 3.515855 4.565366 4.233094 15 H 3.842875 3.422152 2.860218 4.221646 4.503250 16 C 2.587501 3.835195 3.739589 3.814113 2.543597 17 H 2.844290 4.093473 4.177743 4.585840 3.484993 18 H 2.854456 4.280197 4.399719 4.224246 2.783095 19 H 3.528129 4.588930 4.152572 4.075556 2.821847 20 O 3.300215 3.967908 3.551276 2.444140 1.200297 21 H 3.208626 2.639559 2.213638 1.089848 2.166954 22 H 3.898322 3.446149 2.211172 1.089699 2.150384 23 H 3.401156 2.225273 1.089104 2.218934 3.358385 24 H 2.210029 1.089087 2.183665 2.624449 3.241504 25 H 2.197117 1.088165 2.187983 3.428835 3.878879 26 H 1.089919 2.204480 3.180015 3.905004 3.367037 27 H 1.089989 2.217925 3.167995 3.201295 2.560343 6 7 8 9 10 6 C 0.000000 7 C 1.554799 0.000000 8 C 2.568183 1.528743 0.000000 9 H 2.927025 2.161345 1.091013 0.000000 10 H 2.763875 2.201261 1.089672 1.755935 0.000000 11 H 3.502651 2.165117 1.091714 1.761009 1.765485 12 C 2.581130 1.525027 2.470907 2.645030 3.449780 13 H 2.812317 2.198399 3.452272 3.659288 4.340639 14 H 2.917648 2.160954 2.669045 2.375754 3.661470 15 H 3.512784 2.156253 2.721943 2.987172 3.759052 16 C 1.506866 2.641344 3.194260 3.026616 3.368061 17 H 2.152481 2.948685 3.624303 3.281021 4.063927 18 H 2.142744 3.555234 4.149230 4.037874 4.137475 19 H 2.155067 2.910166 2.899377 2.503007 2.927795 20 O 2.436957 3.469004 3.710007 4.176171 3.084042 21 H 3.199065 3.371264 4.011622 4.970167 3.670012 22 H 3.179237 2.869900 2.810672 3.812351 2.239824 23 H 3.309426 2.237464 2.926399 3.916524 3.301447 24 H 3.232364 3.366202 4.667845 5.492134 4.853633 25 H 3.180704 2.848176 4.293446 4.948077 4.860498 26 H 2.172120 2.875128 4.308395 4.568421 4.794712 27 H 2.196382 3.359864 4.645077 5.110466 4.746610 11 12 13 14 15 11 H 0.000000 12 C 2.755568 0.000000 13 H 3.774838 1.087846 0.000000 14 H 3.066855 1.091296 1.760029 0.000000 15 H 2.553506 1.092251 1.761554 1.760444 0.000000 16 C 4.243135 3.235212 3.484136 3.040408 4.264449 17 H 4.568295 2.991829 3.086893 2.567816 4.050153 18 H 5.218381 4.223180 4.315689 4.079260 5.273936 19 H 3.965879 3.602159 4.117383 3.242950 4.506185 20 O 4.619939 4.862696 5.202203 5.169067 5.625225 21 H 4.411450 4.674804 4.842686 5.489451 5.064298 22 H 3.085336 4.309778 4.861010 4.977737 4.547272 23 H 2.769289 2.912072 3.238968 3.917485 2.773310 24 H 5.030815 4.002297 3.644072 4.951184 4.424999 25 H 4.536996 2.785636 2.177397 3.768878 3.111517 26 H 5.017745 2.860127 2.217150 3.276706 3.805925 27 H 5.440108 4.036023 3.660878 4.560295 4.926512 16 17 18 19 20 16 C 0.000000 17 H 1.091038 0.000000 18 H 1.090338 1.770946 0.000000 19 H 1.090770 1.773856 1.756144 0.000000 20 O 2.906541 3.972720 2.776334 2.997000 0.000000 21 H 4.561194 5.340659 4.780397 4.938886 2.801728 22 H 4.383276 5.203941 4.856402 4.386019 2.786178 23 H 4.717182 5.074065 5.448688 5.037088 4.491576 24 H 4.618377 4.984368 4.881412 5.382366 4.175782 25 H 4.414908 4.421634 4.949016 5.197227 4.997444 26 H 2.723811 2.548832 3.017943 3.751381 4.201727 27 H 2.983241 3.384333 2.841988 3.944609 3.128693 21 22 23 24 25 21 H 0.000000 22 H 1.758520 0.000000 23 H 2.752559 2.530054 0.000000 24 H 2.334101 3.620173 2.698978 0.000000 25 H 3.636270 4.320007 2.502073 1.754082 0.000000 26 H 4.276630 4.878104 4.049396 2.944448 2.356842 27 H 3.235602 4.247164 4.173273 2.393721 2.960163 26 27 26 H 0.000000 27 H 1.753413 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028346 0.609557 -1.624429 2 6 0 -0.630531 1.769870 -0.831915 3 6 0 -0.610156 1.246132 0.614104 4 6 0 0.857108 1.258727 1.060594 5 6 0 1.433762 0.089101 0.260095 6 6 0 0.287114 -0.488430 -0.556607 7 6 0 -0.895708 -0.269511 0.428485 8 6 0 -0.758218 -1.090743 1.710565 9 1 0 -0.969524 -2.141440 1.506374 10 1 0 0.237198 -1.040752 2.151058 11 1 0 -1.476772 -0.749377 2.458220 12 6 0 -2.264656 -0.563723 -0.175774 13 1 0 -2.433999 -0.067735 -1.129047 14 1 0 -2.385711 -1.636800 -0.333179 15 1 0 -3.050180 -0.242723 0.511920 16 6 0 0.547532 -1.870161 -1.098497 17 1 0 -0.292403 -2.215493 -1.703161 18 1 0 1.443913 -1.867356 -1.719247 19 1 0 0.715639 -2.583665 -0.290764 20 8 0 2.569790 -0.298101 0.275213 21 1 0 1.385401 2.181505 0.821519 22 1 0 0.994901 1.066850 2.124380 23 1 0 -1.292963 1.755838 1.292426 24 1 0 -0.075633 2.702598 -0.922576 25 1 0 -1.644911 1.961100 -1.176251 26 1 0 -0.634797 0.214018 -2.393657 27 1 0 0.953950 0.903325 -2.119438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4594542 1.1965035 1.1068137 Standard basis: CC-pVTZ (5D, 7F) There are 625 symmetry adapted cartesian basis functions of A symmetry. There are 554 symmetry adapted basis functions of A symmetry. 554 basis functions, 844 primitive gaussians, 625 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 690.2701183623 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 554 RedAO= T EigKep= 8.57D-05 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/scratch/webmo-5066/567380/Gau-21349.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000302 -0.000584 -0.000087 Ang= 0.08 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) = -465.885830296 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0061 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 0.000073138 0.000026719 -0.000288273 2 6 0.000047024 0.000032693 -0.000134547 3 6 0.000171819 -0.000303594 -0.000174562 4 6 0.000008403 0.000515723 -0.000135875 5 6 0.000492880 -0.000398509 0.000250475 6 6 -0.000439132 -0.000017224 0.000528910 7 6 0.000064159 0.000117944 -0.000310614 8 6 -0.000201529 -0.000120147 0.000076485 9 1 0.000086028 0.000176752 0.000064017 10 1 0.000070181 0.000004777 -0.000011535 11 1 -0.000008035 0.000071026 -0.000008339 12 6 0.000288863 0.000077085 0.000150362 13 1 0.000040979 -0.000144110 0.000006465 14 1 -0.000102180 -0.000012476 0.000013196 15 1 -0.000060688 0.000048629 -0.000070249 16 6 0.000130355 0.000206084 -0.000047598 17 1 0.000068680 0.000018597 0.000007440 18 1 0.000021728 -0.000111026 0.000082897 19 1 -0.000061745 -0.000078741 0.000027061 20 8 -0.000184855 0.000133083 -0.000111444 21 1 -0.000026654 -0.000111057 0.000035686 22 1 -0.000139719 -0.000129420 -0.000019540 23 1 -0.000173413 0.000069092 -0.000031085 24 1 -0.000104827 -0.000162027 -0.000004045 25 1 -0.000020467 0.000014686 0.000062033 26 1 -0.000015270 0.000162655 0.000045108 27 1 -0.000025723 -0.000087216 -0.000002425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528910 RMS 0.000164666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205337 RMS 0.000063227 Search for a local minimum. Step number 6 out of a maximum of 162 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 2 3 4 5 6 DE= -2.47D-05 DEPred=-2.67D-05 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 8.4853D-01 1.7161D-01 Trust test= 9.27D-01 RLast= 5.72D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00229 0.00259 0.00266 0.00376 0.00782 Eigenvalues --- 0.01609 0.02139 0.02487 0.02969 0.03723 Eigenvalues --- 0.03827 0.04172 0.04269 0.04829 0.05080 Eigenvalues --- 0.05164 0.05202 0.05267 0.05456 0.05530 Eigenvalues --- 0.05542 0.05583 0.05668 0.05729 0.06309 Eigenvalues --- 0.06755 0.06982 0.07070 0.07594 0.08025 Eigenvalues --- 0.08538 0.09278 0.09665 0.10852 0.11838 Eigenvalues --- 0.14399 0.15743 0.15901 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16018 0.16198 0.16277 Eigenvalues --- 0.17932 0.22827 0.23897 0.25053 0.25592 Eigenvalues --- 0.26065 0.26796 0.27804 0.28458 0.28680 Eigenvalues --- 0.28965 0.29770 0.30617 0.31963 0.32008 Eigenvalues --- 0.32064 0.32091 0.32156 0.32172 0.32207 Eigenvalues --- 0.32213 0.32227 0.32231 0.32236 0.32262 Eigenvalues --- 0.32377 0.32637 0.32728 0.34523 1.00752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.09423369D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.58783 0.16607 0.14241 0.06273 0.04096 Iteration 1 RMS(Cart)= 0.00163713 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93274 -0.00004 0.00010 -0.00031 -0.00021 2.93254 R2 2.93533 -0.00009 -0.00120 0.00028 -0.00092 2.93442 R3 2.05965 -0.00016 -0.00022 -0.00008 -0.00030 2.05935 R4 2.05978 -0.00005 -0.00013 0.00006 -0.00007 2.05971 R5 2.90655 0.00004 0.00021 -0.00020 0.00001 2.90656 R6 2.05808 -0.00007 -0.00016 0.00007 -0.00009 2.05799 R7 2.05633 0.00000 -0.00006 0.00011 0.00005 2.05639 R8 2.89836 0.00012 0.00070 -0.00009 0.00061 2.89897 R9 2.93557 -0.00013 -0.00017 -0.00019 -0.00036 2.93521 R10 2.05811 -0.00008 -0.00027 0.00019 -0.00008 2.05803 R11 2.89156 -0.00021 -0.00049 0.00009 -0.00040 2.89116 R12 2.05952 -0.00008 -0.00031 0.00013 -0.00018 2.05934 R13 2.05923 -0.00014 -0.00023 -0.00007 -0.00030 2.05893 R14 2.87546 -0.00008 0.00044 -0.00045 -0.00001 2.87544 R15 2.26823 0.00012 -0.00002 0.00017 0.00015 2.26838 R16 2.93814 -0.00020 -0.00054 -0.00028 -0.00082 2.93732 R17 2.84756 -0.00005 0.00013 -0.00009 0.00004 2.84760 R18 2.88890 -0.00007 -0.00009 -0.00019 -0.00029 2.88862 R19 2.88188 0.00000 -0.00009 -0.00005 -0.00014 2.88174 R20 2.06172 -0.00010 -0.00017 -0.00001 -0.00018 2.06154 R21 2.05918 0.00002 0.00002 0.00008 0.00011 2.05929 R22 2.06304 -0.00005 -0.00018 0.00010 -0.00008 2.06296 R23 2.05573 -0.00001 -0.00004 0.00013 0.00008 2.05581 R24 2.06225 -0.00005 -0.00020 0.00014 -0.00006 2.06219 R25 2.06405 -0.00010 -0.00023 0.00001 -0.00023 2.06383 R26 2.06176 -0.00003 0.00002 -0.00002 0.00000 2.06176 R27 2.06044 -0.00013 -0.00032 0.00004 -0.00028 2.06016 R28 2.06126 -0.00009 -0.00029 0.00010 -0.00018 2.06107 A1 1.82158 -0.00009 -0.00036 -0.00023 -0.00058 1.82100 A2 1.95349 -0.00001 -0.00026 0.00024 -0.00002 1.95348 A3 1.97244 0.00003 -0.00009 0.00005 -0.00003 1.97240 A4 1.90711 0.00005 0.00071 0.00025 0.00097 1.90808 A5 1.94040 0.00007 0.00038 -0.00022 0.00016 1.94056 A6 1.86917 -0.00005 -0.00034 -0.00009 -0.00043 1.86873 A7 1.79249 -0.00002 0.00003 -0.00002 0.00002 1.79251 A8 1.96221 -0.00001 0.00017 0.00016 0.00034 1.96254 A9 1.94503 0.00006 0.00018 0.00045 0.00063 1.94566 A10 1.94243 0.00003 0.00035 0.00037 0.00072 1.94315 A11 1.94947 0.00000 -0.00012 -0.00038 -0.00050 1.94897 A12 1.87351 -0.00006 -0.00058 -0.00054 -0.00112 1.87239 A13 1.85830 0.00001 0.00045 -0.00031 0.00014 1.85844 A14 1.79001 0.00002 -0.00017 0.00065 0.00048 1.79048 A15 2.00191 -0.00004 -0.00070 -0.00049 -0.00119 2.00071 A16 1.79123 0.00001 -0.00018 0.00001 -0.00017 1.79106 A17 1.99831 -0.00003 -0.00022 0.00008 -0.00014 1.99817 A18 1.99961 0.00003 0.00088 0.00013 0.00101 2.00063 A19 1.77415 -0.00010 -0.00029 -0.00029 -0.00058 1.77357 A20 1.98977 -0.00001 -0.00026 -0.00007 -0.00033 1.98944 A21 1.98637 -0.00006 -0.00094 -0.00016 -0.00111 1.98526 A22 1.92812 0.00009 0.00080 -0.00006 0.00074 1.92886 A23 1.90547 0.00004 0.00016 0.00048 0.00064 1.90611 A24 1.87753 0.00003 0.00054 0.00012 0.00067 1.87819 A25 1.86181 0.00005 0.00002 -0.00002 0.00000 1.86181 A26 2.21015 0.00003 0.00059 -0.00031 0.00029 2.21044 A27 2.21123 -0.00008 -0.00065 0.00033 -0.00030 2.21092 A28 1.79899 0.00007 0.00062 -0.00044 0.00017 1.79916 A29 1.78165 0.00014 0.00104 0.00073 0.00178 1.78342 A30 2.01500 -0.00008 0.00057 -0.00060 -0.00004 2.01496 A31 1.75156 -0.00001 -0.00054 -0.00006 -0.00060 1.75096 A32 1.99414 -0.00003 -0.00075 0.00029 -0.00046 1.99368 A33 2.08108 -0.00006 -0.00077 0.00010 -0.00067 2.08042 A34 1.64410 -0.00005 -0.00022 -0.00029 -0.00051 1.64359 A35 1.99038 0.00001 -0.00011 -0.00044 -0.00055 1.98984 A36 1.98295 -0.00001 -0.00056 0.00061 0.00006 1.98300 A37 1.96849 0.00003 -0.00005 0.00018 0.00012 1.96862 A38 1.98744 0.00007 0.00086 0.00056 0.00141 1.98885 A39 1.88535 -0.00004 0.00006 -0.00053 -0.00046 1.88489 A40 1.92087 0.00014 0.00022 0.00059 0.00082 1.92169 A41 1.97853 0.00006 0.00016 0.00033 0.00049 1.97902 A42 1.92535 -0.00001 0.00025 -0.00034 -0.00009 1.92527 A43 1.87210 -0.00013 -0.00071 -0.00035 -0.00106 1.87104 A44 1.87741 -0.00002 0.00020 -0.00002 0.00019 1.87759 A45 1.88606 -0.00004 -0.00015 -0.00024 -0.00039 1.88566 A46 1.98121 0.00016 0.00020 0.00055 0.00075 1.98196 A47 1.92456 0.00009 0.00058 -0.00002 0.00056 1.92512 A48 1.91708 -0.00002 -0.00017 0.00014 -0.00003 1.91705 A49 1.88038 -0.00014 -0.00046 -0.00054 -0.00099 1.87939 A50 1.88155 -0.00009 -0.00031 -0.00029 -0.00060 1.88095 A51 1.87551 -0.00001 0.00012 0.00013 0.00025 1.87576 A52 1.93530 -0.00002 -0.00040 0.00000 -0.00040 1.93490 A53 1.92245 -0.00001 0.00047 -0.00020 0.00027 1.92272 A54 1.93922 0.00004 -0.00024 0.00057 0.00033 1.93954 A55 1.89462 0.00000 -0.00031 0.00000 -0.00031 1.89431 A56 1.89864 -0.00005 -0.00004 -0.00051 -0.00055 1.89810 A57 1.87190 0.00003 0.00054 0.00013 0.00067 1.87257 D1 0.05111 0.00004 0.00111 0.00037 0.00148 0.05260 D2 2.14059 0.00006 0.00163 0.00088 0.00251 2.14310 D3 -2.03828 0.00002 0.00114 0.00061 0.00175 -2.03653 D4 2.11161 0.00004 0.00162 0.00066 0.00228 2.11389 D5 -2.08211 0.00007 0.00214 0.00117 0.00331 -2.07879 D6 0.02221 0.00003 0.00165 0.00090 0.00255 0.02476 D7 -2.05947 -0.00001 0.00092 0.00076 0.00168 -2.05779 D8 0.03000 0.00002 0.00145 0.00127 0.00271 0.03271 D9 2.13431 -0.00002 0.00095 0.00100 0.00195 2.13627 D10 -1.25387 -0.00006 -0.00082 -0.00060 -0.00142 -1.25530 D11 0.55769 -0.00001 -0.00092 -0.00057 -0.00149 0.55620 D12 2.84272 -0.00003 -0.00068 -0.00026 -0.00094 2.84178 D13 2.93732 -0.00002 -0.00068 -0.00088 -0.00157 2.93575 D14 -1.53430 0.00002 -0.00078 -0.00086 -0.00163 -1.53594 D15 0.75073 0.00001 -0.00054 -0.00054 -0.00109 0.74964 D16 0.87791 -0.00004 -0.00094 -0.00080 -0.00173 0.87618 D17 2.68948 0.00001 -0.00104 -0.00077 -0.00180 2.68768 D18 -1.30868 -0.00001 -0.00080 -0.00045 -0.00125 -1.30993 D19 1.22884 0.00000 -0.00083 0.00009 -0.00074 1.22809 D20 -0.64610 -0.00003 -0.00071 -0.00008 -0.00079 -0.64689 D21 -2.82507 -0.00006 -0.00127 -0.00042 -0.00169 -2.82676 D22 -0.87431 0.00000 -0.00123 -0.00027 -0.00150 -0.87581 D23 -2.74925 -0.00003 -0.00111 -0.00044 -0.00154 -2.75080 D24 1.35496 -0.00006 -0.00167 -0.00078 -0.00245 1.35252 D25 -2.96804 0.00006 -0.00066 0.00042 -0.00023 -2.96827 D26 1.44021 0.00003 -0.00053 0.00026 -0.00027 1.43993 D27 -0.73876 0.00000 -0.00110 -0.00008 -0.00118 -0.73994 D28 -1.26379 -0.00006 -0.00022 -0.00046 -0.00068 -1.26448 D29 0.81082 -0.00001 0.00044 -0.00075 -0.00031 0.81051 D30 2.97334 -0.00002 0.00019 -0.00078 -0.00059 2.97275 D31 0.61028 -0.00002 -0.00033 0.00015 -0.00018 0.61010 D32 2.68489 0.00002 0.00033 -0.00014 0.00019 2.68508 D33 -1.43577 0.00001 0.00008 -0.00017 -0.00009 -1.43586 D34 2.78799 0.00000 0.00051 0.00037 0.00088 2.78888 D35 -1.42058 0.00005 0.00117 0.00008 0.00125 -1.41933 D36 0.74195 0.00004 0.00092 0.00005 0.00097 0.74292 D37 0.96592 -0.00003 -0.00026 -0.00055 -0.00081 0.96511 D38 3.01244 -0.00002 -0.00047 -0.00064 -0.00111 3.01132 D39 -1.09981 -0.00008 -0.00094 -0.00122 -0.00216 -1.10197 D40 -0.95993 -0.00005 -0.00063 -0.00043 -0.00106 -0.96099 D41 1.08659 -0.00005 -0.00084 -0.00052 -0.00136 1.08523 D42 -3.02566 -0.00011 -0.00131 -0.00110 -0.00241 -3.02806 D43 -3.13679 -0.00004 -0.00074 -0.00061 -0.00136 -3.13815 D44 -1.09027 -0.00003 -0.00096 -0.00071 -0.00166 -1.09193 D45 1.08067 -0.00009 -0.00142 -0.00128 -0.00271 1.07796 D46 -0.00202 0.00008 0.00099 0.00020 0.00119 -0.00083 D47 3.14102 -0.00003 -0.00241 -0.00100 -0.00340 3.13761 D48 -2.12010 0.00010 0.00107 0.00048 0.00155 -2.11856 D49 1.02293 0.00000 -0.00232 -0.00072 -0.00304 1.01989 D50 2.10178 -0.00002 -0.00017 0.00007 -0.00010 2.10168 D51 -1.03836 -0.00013 -0.00357 -0.00112 -0.00469 -1.04306 D52 1.23399 0.00004 -0.00025 0.00016 -0.00009 1.23390 D53 -0.60072 -0.00012 -0.00136 -0.00049 -0.00184 -0.60256 D54 -2.84914 -0.00002 0.00044 -0.00075 -0.00030 -2.84944 D55 -1.90905 0.00015 0.00314 0.00135 0.00450 -1.90455 D56 2.53943 -0.00002 0.00204 0.00071 0.00275 2.54218 D57 0.29101 0.00008 0.00384 0.00045 0.00429 0.29530 D58 -0.91817 -0.00002 0.00036 0.00081 0.00116 -0.91700 D59 -2.98269 -0.00001 0.00061 0.00140 0.00201 -2.98068 D60 1.14388 -0.00003 -0.00012 0.00152 0.00140 1.14529 D61 0.93048 0.00009 0.00112 0.00051 0.00163 0.93211 D62 -1.13404 0.00010 0.00137 0.00110 0.00247 -1.13157 D63 2.99253 0.00008 0.00064 0.00122 0.00187 2.99440 D64 3.12109 0.00001 -0.00078 0.00090 0.00012 3.12121 D65 1.05657 0.00002 -0.00052 0.00149 0.00097 1.05754 D66 -1.10004 0.00000 -0.00125 0.00162 0.00036 -1.09968 D67 -1.02392 -0.00003 -0.00787 0.00548 -0.00239 -1.02631 D68 1.07367 -0.00005 -0.00822 0.00536 -0.00286 1.07081 D69 -3.13776 0.00002 -0.00739 0.00575 -0.00164 -3.13940 D70 -3.10594 -0.00004 -0.00855 0.00633 -0.00222 -3.10816 D71 -1.00835 -0.00006 -0.00890 0.00621 -0.00269 -1.01104 D72 1.06341 0.00000 -0.00807 0.00659 -0.00148 1.06193 D73 1.10786 0.00005 -0.00651 0.00607 -0.00043 1.10743 D74 -3.07773 0.00003 -0.00685 0.00595 -0.00090 -3.07863 D75 -1.00597 0.00009 -0.00602 0.00634 0.00031 -1.00566 D76 -3.13913 0.00003 0.00095 -0.00040 0.00055 -3.13859 D77 -1.04261 0.00000 0.00030 -0.00021 0.00010 -1.04251 D78 1.07511 -0.00001 0.00040 -0.00054 -0.00014 1.07498 D79 -1.29040 -0.00001 0.00059 -0.00091 -0.00032 -1.29072 D80 0.80613 -0.00004 -0.00006 -0.00071 -0.00077 0.80536 D81 2.92385 -0.00006 0.00004 -0.00105 -0.00100 2.92284 D82 0.92174 0.00007 0.00172 -0.00046 0.00125 0.92299 D83 3.01826 0.00004 0.00107 -0.00026 0.00080 3.01907 D84 -1.14720 0.00002 0.00117 -0.00060 0.00057 -1.14663 D85 0.97519 -0.00002 -0.00224 0.00031 -0.00192 0.97326 D86 3.08685 -0.00002 -0.00226 -0.00002 -0.00227 3.08457 D87 -1.13256 0.00001 -0.00186 0.00022 -0.00164 -1.13420 D88 -0.88033 0.00001 -0.00214 -0.00001 -0.00215 -0.88248 D89 1.23133 0.00000 -0.00216 -0.00034 -0.00250 1.22883 D90 -2.98808 0.00003 -0.00176 -0.00011 -0.00186 -2.98994 D91 -3.08140 -0.00005 -0.00274 -0.00023 -0.00297 -3.08437 D92 -0.96974 -0.00006 -0.00276 -0.00056 -0.00332 -0.97306 D93 1.09404 -0.00002 -0.00236 -0.00033 -0.00269 1.09135 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.007930 0.001800 NO RMS Displacement 0.001637 0.001200 NO Predicted change in Energy=-4.101913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018165 -0.011157 0.014486 2 6 0 0.010239 -0.026053 1.566226 3 6 0 1.508754 -0.006510 1.912311 4 6 0 2.022801 1.390577 1.541809 5 6 0 2.021615 1.323985 0.013321 6 6 0 1.523534 -0.063725 -0.362841 7 6 0 2.124450 -0.900347 0.801209 8 6 0 3.652926 -0.916230 0.791508 9 1 0 4.016166 -1.558349 -0.012136 10 1 0 4.094843 0.068569 0.641879 11 1 0 4.033661 -1.318234 1.732346 12 6 0 1.638511 -2.345275 0.840263 13 1 0 0.555914 -2.441362 0.792747 14 1 0 2.058219 -2.908586 0.005165 15 1 0 1.975590 -2.824904 1.761719 16 6 0 1.821035 -0.463078 -1.785061 17 1 0 1.411737 -1.450190 -2.005164 18 1 0 1.382320 0.256172 -2.476961 19 1 0 2.895390 -0.479244 -1.972321 20 8 0 2.347070 2.198139 -0.742214 21 1 0 1.385658 2.203570 1.889166 22 1 0 3.034868 1.592602 1.891094 23 1 0 1.744010 -0.319199 2.928646 24 1 0 -0.505008 0.835864 1.987691 25 1 0 -0.480012 -0.916972 1.953631 26 1 0 -0.488935 -0.880521 -0.403401 27 1 0 -0.462594 0.872253 -0.405574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551832 0.000000 3 C 2.413217 1.538084 0.000000 4 C 2.883771 2.461269 1.534070 0.000000 5 C 2.407575 2.877455 2.374744 1.529938 0.000000 6 C 1.552828 2.452097 2.275919 2.447846 1.521618 7 C 2.417856 2.412369 1.553246 2.409804 2.361990 8 C 3.825495 3.829069 2.584815 2.922605 2.878422 9 H 4.287018 4.570187 3.521196 3.883866 3.505244 10 H 4.125443 4.188957 2.882272 2.617430 2.503883 11 H 4.558914 4.229095 2.850993 3.378982 3.739612 12 C 2.958975 2.925248 2.576033 3.820528 3.780750 13 H 2.607827 2.594175 2.844262 4.170924 4.115048 14 H 3.543586 3.865246 3.515844 4.565669 4.232737 15 H 3.847273 3.425549 2.860762 4.221477 4.502476 16 C 2.587072 3.834201 3.738520 3.813766 2.543228 17 H 2.844617 4.092333 4.176151 4.585234 3.484578 18 H 2.853014 4.278974 4.398942 4.224642 2.783959 19 H 3.527738 4.588115 4.151700 4.075139 2.820974 20 O 3.298088 3.966952 3.551022 2.444190 1.200375 21 H 3.207721 2.639562 2.213627 1.089754 2.167234 22 H 3.897973 3.445862 2.210573 1.089539 2.150551 23 H 3.400847 2.224429 1.089062 2.219094 3.358011 24 H 2.210134 1.089042 2.184150 2.626087 3.243489 25 H 2.197490 1.088193 2.187655 3.429060 3.878766 26 H 1.089760 2.204251 3.180752 3.905195 3.366952 27 H 1.089951 2.217774 3.167180 3.199711 2.559459 6 7 8 9 10 6 C 0.000000 7 C 1.554365 0.000000 8 C 2.567800 1.528590 0.000000 9 H 2.927475 2.161733 1.090919 0.000000 10 H 2.763801 2.201507 1.089728 1.755217 0.000000 11 H 3.502048 2.164886 1.091670 1.761017 1.765243 12 C 2.581888 1.524952 2.470307 2.645577 3.449574 13 H 2.815107 2.198886 3.452175 3.660722 4.341258 14 H 2.917970 2.161272 2.670376 2.378444 3.662880 15 H 3.513149 2.156074 2.719890 2.985744 3.757320 16 C 1.506884 2.640465 3.193725 3.026794 3.367920 17 H 2.152211 2.947205 3.623454 3.281297 4.063560 18 H 2.142843 3.554531 4.148863 4.037944 4.137649 19 H 2.155244 2.909321 2.898891 2.502585 2.927939 20 O 2.436835 3.468765 3.709023 4.174937 3.083098 21 H 3.198620 3.371018 4.009802 4.968557 3.667920 22 H 3.179272 2.869060 2.808081 3.809688 2.237579 23 H 3.308740 2.237957 2.927074 3.917446 3.302435 24 H 3.232528 3.366929 4.667880 5.492957 4.853718 25 H 3.179350 2.848082 4.293216 4.948860 4.860172 26 H 2.172287 2.877718 4.310928 4.572578 4.796290 27 H 2.196038 3.360243 4.644263 5.110960 4.744818 11 12 13 14 15 11 H 0.000000 12 C 2.754518 0.000000 13 H 3.773458 1.087890 0.000000 14 H 3.068346 1.091266 1.759404 0.000000 15 H 2.550798 1.092130 1.761105 1.760486 0.000000 16 C 4.242541 3.235476 3.487008 3.040012 4.264007 17 H 4.567372 2.991498 3.089201 2.566376 4.049343 18 H 5.217914 4.223402 4.318636 4.078417 5.273651 19 H 3.965366 3.601728 4.119303 3.242378 4.504576 20 O 4.618757 4.863013 5.204739 5.169202 5.624823 21 H 4.409038 4.675053 4.844172 5.489621 5.064564 22 H 3.081517 4.308240 4.860498 4.977073 4.544575 23 H 2.769783 2.911607 3.236852 3.917957 2.773789 24 H 5.030392 4.003861 3.646046 4.951913 4.427826 25 H 4.536873 2.787072 2.178200 3.769039 3.115608 26 H 5.020646 2.866745 2.226814 3.281458 3.813431 27 H 5.439232 4.039707 3.667884 4.562669 4.930605 16 17 18 19 20 16 C 0.000000 17 H 1.091036 0.000000 18 H 1.090191 1.770629 0.000000 19 H 1.090673 1.773427 1.756383 0.000000 20 O 2.906255 3.972429 2.776927 2.997031 0.000000 21 H 4.560757 5.340079 4.780735 4.938407 2.801518 22 H 4.383301 5.203265 4.857660 4.386112 2.788199 23 H 4.716531 5.072675 5.448160 5.036940 4.491757 24 H 4.618591 4.984260 4.881717 5.382742 4.176425 25 H 4.413462 4.419852 4.947190 5.195964 4.996388 26 H 2.723822 2.550043 3.015512 3.751825 4.199508 27 H 2.983463 3.386081 2.841461 3.944274 3.124982 21 22 23 24 25 21 H 0.000000 22 H 1.758744 0.000000 23 H 2.751963 2.529389 0.000000 24 H 2.335582 3.621147 2.697712 0.000000 25 H 3.636298 4.319288 2.500852 1.753345 0.000000 26 H 4.275697 4.878344 4.050144 2.943392 2.357331 27 H 3.233307 4.245684 4.172012 2.393918 2.960993 26 27 26 H 0.000000 27 H 1.752973 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032494 0.612218 -1.623868 2 6 0 -0.627768 1.771276 -0.830886 3 6 0 -0.610061 1.245396 0.614396 4 6 0 0.856754 1.256208 1.063511 5 6 0 1.432784 0.086708 0.262780 6 6 0 0.286839 -0.487360 -0.557327 7 6 0 -0.896394 -0.269668 0.426856 8 6 0 -0.759712 -1.091752 1.708294 9 1 0 -0.970747 -2.142403 1.504086 10 1 0 0.235455 -1.042778 2.149602 11 1 0 -1.478248 -0.750408 2.455913 12 6 0 -2.265768 -0.562471 -0.176931 13 1 0 -2.436980 -0.063903 -1.128572 14 1 0 -2.387026 -1.634938 -0.338094 15 1 0 -3.050615 -0.243644 0.512354 16 6 0 0.546499 -1.868701 -1.100628 17 1 0 -0.293691 -2.212446 -1.705836 18 1 0 1.442646 -1.866014 -1.721459 19 1 0 0.713174 -2.583528 -0.293900 20 8 0 2.568970 -0.300328 0.276377 21 1 0 1.385900 2.178870 0.826310 22 1 0 0.991327 1.063148 2.127331 23 1 0 -1.293269 1.755957 1.291603 24 1 0 -0.073519 2.704508 -0.919756 25 1 0 -1.641698 1.963366 -1.176157 26 1 0 -0.628304 0.219430 -2.396293 27 1 0 0.959841 0.906288 -2.115337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4595819 1.1965626 1.1070767 Standard basis: CC-pVTZ (5D, 7F) There are 625 symmetry adapted cartesian basis functions of A symmetry. There are 554 symmetry adapted basis functions of A symmetry. 554 basis functions, 844 primitive gaussians, 625 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 690.3065748655 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 554 RedAO= T EigKep= 8.56D-05 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/scratch/webmo-5066/567380/Gau-21349.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000653 0.000440 0.000395 Ang= -0.10 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. SCF Done: E(RM062X) = -465.885829868 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0061 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 0.000005037 -0.000047313 -0.000057197 2 6 -0.000005447 -0.000046020 -0.000046579 3 6 0.000051105 -0.000067852 0.000019242 4 6 0.000034362 0.000166402 -0.000015592 5 6 -0.000043585 0.000042222 0.000049751 6 6 0.000020774 -0.000048862 0.000112064 7 6 -0.000072572 0.000013869 -0.000078365 8 6 0.000009703 -0.000007054 0.000034189 9 1 0.000033081 0.000061356 0.000036541 10 1 0.000023427 -0.000006684 0.000011419 11 1 -0.000001992 0.000038067 0.000005683 12 6 0.000073890 0.000039315 0.000018735 13 1 -0.000021255 0.000003723 -0.000008564 14 1 -0.000008963 0.000008494 0.000014036 15 1 -0.000007326 0.000020028 -0.000021472 16 6 0.000051032 0.000047218 -0.000032171 17 1 0.000040689 0.000002614 -0.000000229 18 1 0.000033035 -0.000025290 0.000029918 19 1 -0.000009464 -0.000018601 0.000017445 20 8 -0.000022397 -0.000006764 -0.000001550 21 1 -0.000022898 -0.000044404 -0.000017003 22 1 -0.000070787 -0.000011528 0.000012240 23 1 -0.000062771 0.000029992 -0.000028988 24 1 -0.000038683 -0.000061577 -0.000011096 25 1 -0.000005482 -0.000041858 -0.000029165 26 1 0.000021140 0.000003641 -0.000000875 27 1 -0.000003653 -0.000043135 -0.000012415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166402 RMS 0.000040719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103209 RMS 0.000022613 Search for a local minimum. Step number 7 out of a maximum of 162 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 2 3 4 5 6 7 DE= 4.28D-07 DEPred=-4.10D-06 R=-1.04D-01 Trust test=-1.04D-01 RLast= 1.86D-02 DXMaxT set to 2.52D-01 ITU= -1 1 0 1 1 1 0 Eigenvalues --- 0.00228 0.00260 0.00272 0.00378 0.00728 Eigenvalues --- 0.01667 0.02248 0.02835 0.02933 0.03600 Eigenvalues --- 0.03830 0.04235 0.04402 0.04835 0.05081 Eigenvalues --- 0.05166 0.05199 0.05268 0.05336 0.05495 Eigenvalues --- 0.05537 0.05572 0.05663 0.05756 0.06272 Eigenvalues --- 0.06771 0.06944 0.07070 0.07624 0.07861 Eigenvalues --- 0.08554 0.09280 0.09668 0.10868 0.11629 Eigenvalues --- 0.14509 0.15284 0.15794 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16041 0.16123 0.16530 Eigenvalues --- 0.17816 0.22961 0.23957 0.25183 0.25652 Eigenvalues --- 0.26056 0.26691 0.27888 0.28320 0.28704 Eigenvalues --- 0.29191 0.29767 0.30662 0.31978 0.32004 Eigenvalues --- 0.32067 0.32103 0.32163 0.32172 0.32208 Eigenvalues --- 0.32216 0.32228 0.32235 0.32239 0.32288 Eigenvalues --- 0.32349 0.32607 0.32769 0.33863 1.00820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.93495915D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90571 0.02682 0.02061 0.01345 0.03342 Iteration 1 RMS(Cart)= 0.00115545 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93254 -0.00004 0.00001 -0.00005 -0.00004 2.93250 R2 2.93442 -0.00003 -0.00009 -0.00019 -0.00029 2.93413 R3 2.05935 -0.00003 -0.00005 -0.00007 -0.00012 2.05922 R4 2.05971 -0.00002 -0.00005 0.00002 -0.00003 2.05967 R5 2.90656 0.00000 0.00004 0.00003 0.00007 2.90663 R6 2.05799 -0.00002 -0.00005 0.00002 -0.00004 2.05796 R7 2.05639 0.00001 -0.00006 0.00015 0.00009 2.05648 R8 2.89897 0.00008 0.00007 0.00033 0.00039 2.89937 R9 2.93521 -0.00004 0.00010 -0.00040 -0.00030 2.93491 R10 2.05803 -0.00004 -0.00011 0.00003 -0.00007 2.05796 R11 2.89116 -0.00002 -0.00008 -0.00021 -0.00028 2.89088 R12 2.05934 -0.00005 -0.00007 -0.00006 -0.00013 2.05921 R13 2.05893 -0.00004 -0.00007 -0.00007 -0.00014 2.05879 R14 2.87544 0.00004 0.00012 -0.00014 -0.00002 2.87542 R15 2.26838 -0.00001 -0.00003 0.00008 0.00005 2.26843 R16 2.93732 -0.00010 -0.00002 -0.00046 -0.00049 2.93683 R17 2.84760 0.00000 -0.00003 0.00005 0.00002 2.84762 R18 2.88862 0.00005 0.00006 0.00002 0.00007 2.88869 R19 2.88174 -0.00006 0.00002 -0.00025 -0.00023 2.88151 R20 2.06154 -0.00003 -0.00005 -0.00004 -0.00008 2.06146 R21 2.05929 -0.00002 -0.00005 0.00007 0.00002 2.05931 R22 2.06296 -0.00002 -0.00005 0.00002 -0.00003 2.06292 R23 2.05581 0.00004 -0.00006 0.00023 0.00018 2.05599 R24 2.06219 -0.00003 -0.00006 0.00002 -0.00004 2.06215 R25 2.06383 -0.00003 -0.00006 -0.00006 -0.00011 2.06371 R26 2.06176 -0.00001 -0.00002 0.00002 0.00000 2.06176 R27 2.06016 -0.00004 -0.00008 -0.00005 -0.00013 2.06004 R28 2.06107 -0.00003 -0.00007 -0.00002 -0.00009 2.06098 A1 1.82100 -0.00001 -0.00002 -0.00030 -0.00032 1.82068 A2 1.95348 -0.00001 -0.00006 0.00000 -0.00006 1.95342 A3 1.97240 0.00001 -0.00004 0.00012 0.00009 1.97249 A4 1.90808 0.00000 0.00005 0.00021 0.00026 1.90834 A5 1.94056 0.00002 0.00011 0.00003 0.00014 1.94070 A6 1.86873 0.00000 -0.00003 -0.00005 -0.00009 1.86865 A7 1.79251 0.00000 -0.00003 0.00006 0.00003 1.79254 A8 1.96254 0.00000 -0.00002 0.00034 0.00032 1.96286 A9 1.94566 -0.00001 -0.00003 -0.00001 -0.00004 1.94562 A10 1.94315 0.00000 0.00005 0.00034 0.00039 1.94354 A11 1.94897 0.00000 0.00004 -0.00034 -0.00030 1.94867 A12 1.87239 0.00000 0.00000 -0.00038 -0.00038 1.87201 A13 1.85844 0.00003 -0.00007 0.00067 0.00060 1.85904 A14 1.79048 -0.00004 -0.00001 -0.00074 -0.00075 1.78973 A15 2.00071 -0.00002 -0.00003 -0.00055 -0.00058 2.00014 A16 1.79106 0.00001 0.00015 0.00028 0.00043 1.79149 A17 1.99817 -0.00001 -0.00005 -0.00001 -0.00006 1.99811 A18 2.00063 0.00002 0.00003 0.00039 0.00042 2.00105 A19 1.77357 -0.00004 -0.00006 -0.00017 -0.00023 1.77334 A20 1.98944 0.00001 0.00005 -0.00017 -0.00012 1.98932 A21 1.98526 0.00000 -0.00009 -0.00031 -0.00040 1.98486 A22 1.92886 0.00001 0.00007 0.00008 0.00015 1.92901 A23 1.90611 0.00002 0.00000 0.00035 0.00035 1.90646 A24 1.87819 0.00000 0.00002 0.00024 0.00027 1.87846 A25 1.86181 0.00001 0.00002 0.00000 0.00002 1.86184 A26 2.21044 0.00001 0.00007 0.00001 0.00008 2.21052 A27 2.21092 -0.00003 -0.00010 0.00000 -0.00010 2.21082 A28 1.79916 0.00002 0.00007 -0.00015 -0.00008 1.79908 A29 1.78342 0.00000 0.00005 0.00001 0.00006 1.78348 A30 2.01496 -0.00002 0.00012 -0.00026 -0.00014 2.01482 A31 1.75096 0.00001 0.00002 0.00050 0.00053 1.75149 A32 1.99368 0.00000 -0.00011 0.00007 -0.00004 1.99364 A33 2.08042 0.00000 -0.00012 -0.00011 -0.00023 2.08019 A34 1.64359 0.00002 -0.00010 -0.00001 -0.00011 1.64348 A35 1.98984 0.00000 0.00017 0.00000 0.00017 1.99000 A36 1.98300 -0.00003 -0.00007 -0.00057 -0.00064 1.98236 A37 1.96862 0.00000 0.00000 0.00048 0.00048 1.96909 A38 1.98885 -0.00002 0.00000 -0.00009 -0.00010 1.98875 A39 1.88489 0.00004 0.00000 0.00017 0.00017 1.88506 A40 1.92169 0.00002 -0.00003 0.00039 0.00036 1.92204 A41 1.97902 0.00005 0.00001 0.00039 0.00040 1.97942 A42 1.92527 0.00000 0.00007 -0.00013 -0.00005 1.92521 A43 1.87104 -0.00004 -0.00005 -0.00050 -0.00055 1.87049 A44 1.87759 -0.00001 0.00000 0.00002 0.00002 1.87761 A45 1.88566 -0.00002 0.00001 -0.00021 -0.00020 1.88546 A46 1.98196 -0.00004 -0.00003 -0.00008 -0.00011 1.98185 A47 1.92512 0.00004 0.00008 0.00028 0.00036 1.92548 A48 1.91705 0.00001 -0.00004 0.00014 0.00010 1.91715 A49 1.87939 -0.00001 0.00001 -0.00038 -0.00037 1.87902 A50 1.88095 0.00001 0.00000 -0.00023 -0.00023 1.88072 A51 1.87576 0.00000 -0.00002 0.00028 0.00026 1.87602 A52 1.93490 -0.00001 -0.00003 -0.00014 -0.00016 1.93474 A53 1.92272 -0.00001 0.00003 -0.00001 0.00002 1.92274 A54 1.93954 0.00002 -0.00009 0.00034 0.00025 1.93979 A55 1.89431 0.00001 -0.00001 -0.00006 -0.00007 1.89425 A56 1.89810 -0.00001 0.00006 -0.00040 -0.00033 1.89776 A57 1.87257 0.00001 0.00004 0.00026 0.00030 1.87287 D1 0.05260 0.00002 -0.00003 0.00117 0.00114 0.05373 D2 2.14310 0.00002 0.00000 0.00178 0.00178 2.14488 D3 -2.03653 0.00002 -0.00004 0.00153 0.00149 -2.03504 D4 2.11389 0.00001 -0.00001 0.00123 0.00122 2.11511 D5 -2.07879 0.00001 0.00002 0.00185 0.00187 -2.07693 D6 0.02476 0.00000 -0.00002 0.00160 0.00158 0.02634 D7 -2.05779 0.00000 -0.00012 0.00125 0.00113 -2.05667 D8 0.03271 0.00000 -0.00010 0.00187 0.00177 0.03448 D9 2.13627 0.00000 -0.00014 0.00162 0.00148 2.13775 D10 -1.25530 -0.00002 0.00005 -0.00108 -0.00103 -1.25633 D11 0.55620 0.00000 0.00010 -0.00058 -0.00048 0.55572 D12 2.84178 -0.00002 0.00007 -0.00090 -0.00083 2.84095 D13 2.93575 0.00000 0.00011 -0.00102 -0.00091 2.93484 D14 -1.53594 0.00002 0.00016 -0.00052 -0.00036 -1.53630 D15 0.74964 0.00000 0.00012 -0.00084 -0.00071 0.74893 D16 0.87618 -0.00001 0.00005 -0.00110 -0.00105 0.87513 D17 2.68768 0.00001 0.00011 -0.00061 -0.00050 2.68718 D18 -1.30993 -0.00001 0.00007 -0.00092 -0.00085 -1.31078 D19 1.22809 0.00000 0.00011 -0.00101 -0.00090 1.22719 D20 -0.64689 -0.00001 -0.00002 -0.00126 -0.00128 -0.64817 D21 -2.82676 0.00000 -0.00004 -0.00088 -0.00092 -2.82768 D22 -0.87581 -0.00001 0.00013 -0.00162 -0.00149 -0.87730 D23 -2.75080 -0.00002 0.00000 -0.00186 -0.00187 -2.75267 D24 1.35252 -0.00001 -0.00002 -0.00149 -0.00151 1.35101 D25 -2.96827 -0.00001 0.00007 -0.00115 -0.00107 -2.96934 D26 1.43993 -0.00001 -0.00006 -0.00139 -0.00145 1.43848 D27 -0.73994 0.00000 -0.00007 -0.00102 -0.00109 -0.74103 D28 -1.26448 0.00001 -0.00018 0.00055 0.00036 -1.26411 D29 0.81051 0.00001 -0.00011 0.00045 0.00033 0.81084 D30 2.97275 0.00001 -0.00011 0.00038 0.00027 2.97302 D31 0.61010 -0.00002 -0.00016 0.00006 -0.00010 0.60999 D32 2.68508 -0.00002 -0.00009 -0.00004 -0.00013 2.68495 D33 -1.43586 -0.00002 -0.00009 -0.00011 -0.00020 -1.43605 D34 2.78888 0.00001 -0.00005 0.00073 0.00069 2.78956 D35 -1.41933 0.00001 0.00002 0.00064 0.00066 -1.41867 D36 0.74292 0.00001 0.00003 0.00057 0.00060 0.74351 D37 0.96511 0.00002 0.00004 0.00093 0.00097 0.96608 D38 3.01132 0.00003 0.00004 0.00147 0.00150 3.01283 D39 -1.10197 0.00005 0.00012 0.00122 0.00134 -1.10063 D40 -0.96099 0.00000 0.00008 0.00035 0.00043 -0.96056 D41 1.08523 0.00001 0.00007 0.00089 0.00096 1.08619 D42 -3.02806 0.00003 0.00015 0.00065 0.00080 -3.02726 D43 -3.13815 -0.00001 0.00001 -0.00006 -0.00005 -3.13819 D44 -1.09193 0.00000 0.00001 0.00048 0.00049 -1.09144 D45 1.07796 0.00001 0.00009 0.00024 0.00032 1.07828 D46 -0.00083 0.00000 0.00021 -0.00037 -0.00016 -0.00099 D47 3.13761 0.00000 0.00013 -0.00004 0.00009 3.13770 D48 -2.11856 0.00001 0.00015 -0.00011 0.00005 -2.11851 D49 1.01989 0.00001 0.00007 0.00023 0.00029 1.02018 D50 2.10168 -0.00002 0.00008 -0.00066 -0.00058 2.10110 D51 -1.04306 -0.00001 0.00000 -0.00033 -0.00033 -1.04339 D52 1.23390 0.00001 -0.00012 0.00063 0.00051 1.23441 D53 -0.60256 0.00000 -0.00020 0.00052 0.00032 -0.60225 D54 -2.84944 0.00000 0.00001 0.00024 0.00025 -2.84920 D55 -1.90455 0.00001 -0.00004 0.00030 0.00027 -1.90428 D56 2.54218 0.00000 -0.00011 0.00018 0.00007 2.54225 D57 0.29530 0.00000 0.00009 -0.00009 0.00000 0.29530 D58 -0.91700 -0.00003 -0.00009 -0.00048 -0.00057 -0.91757 D59 -2.98068 -0.00004 -0.00023 -0.00062 -0.00085 -2.98153 D60 1.14529 -0.00007 -0.00023 -0.00116 -0.00138 1.14390 D61 0.93211 0.00000 0.00000 -0.00049 -0.00049 0.93162 D62 -1.13157 -0.00001 -0.00014 -0.00063 -0.00077 -1.13234 D63 2.99440 -0.00004 -0.00014 -0.00117 -0.00131 2.99309 D64 3.12121 0.00000 -0.00021 -0.00005 -0.00026 3.12095 D65 1.05754 -0.00001 -0.00034 -0.00020 -0.00054 1.05700 D66 -1.09968 -0.00004 -0.00034 -0.00073 -0.00108 -1.10076 D67 -1.02631 0.00002 -0.00137 0.00293 0.00156 -1.02475 D68 1.07081 0.00001 -0.00138 0.00277 0.00139 1.07220 D69 -3.13940 0.00003 -0.00137 0.00330 0.00193 -3.13747 D70 -3.10816 0.00000 -0.00146 0.00328 0.00182 -3.10634 D71 -1.01104 0.00000 -0.00147 0.00312 0.00164 -1.00939 D72 1.06193 0.00001 -0.00146 0.00365 0.00219 1.06412 D73 1.10743 -0.00001 -0.00130 0.00260 0.00130 1.10873 D74 -3.07863 -0.00001 -0.00131 0.00243 0.00113 -3.07750 D75 -1.00566 0.00000 -0.00130 0.00296 0.00167 -1.00399 D76 -3.13859 -0.00001 -0.00010 -0.00017 -0.00027 -3.13885 D77 -1.04251 -0.00002 -0.00018 -0.00027 -0.00045 -1.04296 D78 1.07498 -0.00001 -0.00012 -0.00036 -0.00048 1.07450 D79 -1.29072 0.00001 -0.00012 0.00010 -0.00003 -1.29075 D80 0.80536 0.00000 -0.00021 0.00000 -0.00021 0.80515 D81 2.92284 0.00001 -0.00015 -0.00009 -0.00024 2.92261 D82 0.92299 0.00001 -0.00013 0.00044 0.00032 0.92331 D83 3.01907 0.00000 -0.00022 0.00035 0.00014 3.01920 D84 -1.14663 0.00000 -0.00015 0.00026 0.00011 -1.14652 D85 0.97326 -0.00001 -0.00026 -0.00196 -0.00222 0.97105 D86 3.08457 -0.00002 -0.00021 -0.00230 -0.00251 3.08206 D87 -1.13420 0.00001 -0.00021 -0.00171 -0.00192 -1.13611 D88 -0.88248 0.00000 -0.00009 -0.00156 -0.00165 -0.88413 D89 1.22883 -0.00001 -0.00004 -0.00190 -0.00194 1.22689 D90 -2.98994 0.00002 -0.00004 -0.00131 -0.00135 -2.99129 D91 -3.08437 -0.00001 -0.00009 -0.00225 -0.00234 -3.08671 D92 -0.97306 -0.00002 -0.00004 -0.00259 -0.00263 -0.97569 D93 1.09135 0.00001 -0.00004 -0.00200 -0.00204 1.08932 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006556 0.001800 NO RMS Displacement 0.001156 0.001200 YES Predicted change in Energy=-7.376351D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018501 -0.011364 0.014259 2 6 0 0.010719 -0.027354 1.565969 3 6 0 1.509258 -0.006087 1.912010 4 6 0 2.022658 1.391458 1.541470 5 6 0 2.021126 1.324646 0.013142 6 6 0 1.523820 -0.063411 -0.362721 7 6 0 2.124708 -0.899978 0.801038 8 6 0 3.653215 -0.916769 0.791485 9 1 0 4.016502 -1.559099 -0.011910 10 1 0 4.096130 0.067556 0.641615 11 1 0 4.033561 -1.318682 1.732498 12 6 0 1.637707 -2.344406 0.840684 13 1 0 0.554831 -2.439478 0.795421 14 1 0 2.054749 -2.908045 0.004503 15 1 0 1.976020 -2.824560 1.761344 16 6 0 1.821548 -0.462840 -1.784885 17 1 0 1.411163 -1.449453 -2.005206 18 1 0 1.383872 0.256890 -2.476836 19 1 0 2.895893 -0.480631 -1.971777 20 8 0 2.346058 2.198774 -0.742691 21 1 0 1.385136 2.203989 1.888999 22 1 0 3.034608 1.593555 1.890831 23 1 0 1.744271 -0.318395 2.928477 24 1 0 -0.506104 0.833131 1.988381 25 1 0 -0.478048 -0.919409 1.952769 26 1 0 -0.488544 -0.880450 -0.404107 27 1 0 -0.462431 0.872206 -0.405218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551812 0.000000 3 C 2.413264 1.538121 0.000000 4 C 2.883908 2.462017 1.534279 0.000000 5 C 2.407370 2.877657 2.374565 1.529789 0.000000 6 C 1.552677 2.451656 2.275499 2.447739 1.521607 7 C 2.417594 2.411544 1.553087 2.410255 2.362300 8 C 3.825569 3.828663 2.584854 2.923885 2.879838 9 H 4.287211 4.569710 3.521305 3.885124 3.506870 10 H 4.126361 4.189752 2.882921 2.619492 2.506171 11 H 4.558742 4.228300 2.850831 3.380101 3.740757 12 C 2.957682 2.922646 2.575262 3.820466 3.780710 13 H 2.606453 2.590009 2.842375 4.169793 4.114682 14 H 3.540785 3.861945 3.515324 4.566073 4.232833 15 H 3.846850 3.424170 2.860832 4.222005 4.502683 16 C 2.586837 3.833663 3.738071 3.813594 2.543194 17 H 2.843562 4.091076 4.175824 4.585151 3.484452 18 H 2.853375 4.279091 4.398505 4.223988 2.783197 19 H 3.527596 4.587520 4.151115 4.075557 2.822082 20 O 3.297758 3.967287 3.550928 2.444124 1.200402 21 H 3.207824 2.640505 2.213679 1.089687 2.167156 22 H 3.897972 3.446271 2.210429 1.089467 2.150622 23 H 3.400766 2.224036 1.089023 2.219207 3.357887 24 H 2.210327 1.089024 2.184446 2.627945 3.245004 25 H 2.197482 1.088241 2.187510 3.429694 3.878634 26 H 1.089695 2.204140 3.181214 3.905505 3.366747 27 H 1.089933 2.217804 3.166781 3.199200 2.558863 6 7 8 9 10 6 C 0.000000 7 C 1.554106 0.000000 8 C 2.568021 1.528629 0.000000 9 H 2.928074 2.161992 1.090875 0.000000 10 H 2.764529 2.201827 1.089739 1.754834 0.000000 11 H 3.502064 2.164868 1.091652 1.760980 1.765106 12 C 2.581490 1.524832 2.470393 2.646184 3.449787 13 H 2.815302 2.198774 3.452339 3.661969 4.341622 14 H 2.916964 2.161410 2.672006 2.380840 3.664335 15 H 3.512845 2.155994 2.719059 2.984860 3.756727 16 C 1.506896 2.640074 3.193546 3.027052 3.367929 17 H 2.152107 2.947214 3.623814 3.282231 4.063991 18 H 2.142817 3.554102 4.148411 4.037873 4.137261 19 H 2.155394 2.908450 2.898167 2.501987 2.927610 20 O 2.436788 3.469058 3.710655 4.176845 3.085635 21 H 3.198527 3.371237 4.010966 4.969746 3.670122 22 H 3.179074 2.869368 2.809441 3.811006 2.239652 23 H 3.308413 2.238072 2.927260 3.917685 3.303019 24 H 3.232964 3.366693 4.668474 5.493441 4.855970 25 H 3.178317 2.846261 4.291377 4.946731 4.859663 26 H 2.172296 2.877819 4.311024 4.572726 4.797029 27 H 2.195991 3.359907 4.644466 5.111436 4.745924 11 12 13 14 15 11 H 0.000000 12 C 2.754553 0.000000 13 H 3.773045 1.087984 0.000000 14 H 3.070463 1.091243 1.759222 0.000000 15 H 2.549898 1.092071 1.760987 1.760585 0.000000 16 C 4.242340 3.235382 3.488502 3.038966 4.263487 17 H 4.567768 2.991881 3.091434 2.565272 4.049306 18 H 5.217450 4.223400 4.320344 4.077246 5.273343 19 H 3.964628 3.600920 4.120077 3.241225 4.502928 20 O 4.620252 4.863057 5.204582 5.169406 5.625034 21 H 4.409973 4.674468 4.842222 5.489317 5.064756 22 H 3.082872 4.308326 4.859483 4.978228 4.545010 23 H 2.769800 2.911178 3.234763 3.918202 2.774306 24 H 5.030342 4.001234 3.641251 4.948751 4.426194 25 H 4.534595 2.782763 2.171844 3.763705 3.112666 26 H 5.020614 2.865940 2.226671 3.278177 3.813504 27 H 5.439096 4.038495 3.666552 4.560084 4.930123 16 17 18 19 20 16 C 0.000000 17 H 1.091037 0.000000 18 H 1.090124 1.770533 0.000000 19 H 1.090625 1.773177 1.756482 0.000000 20 O 2.906109 3.972095 2.775604 2.998697 0.000000 21 H 4.560686 5.339771 4.780346 4.939146 2.801641 22 H 4.383054 5.203324 4.856760 4.386483 2.788518 23 H 4.716207 5.072620 5.447774 5.036372 4.491744 24 H 4.618987 4.983457 4.882851 5.383532 4.178345 25 H 4.412103 4.417650 4.946901 5.194042 4.996413 26 H 2.723503 2.548758 3.015906 3.751247 4.198956 27 H 2.983687 3.385324 2.842367 3.944948 3.124305 21 22 23 24 25 21 H 0.000000 22 H 1.758804 0.000000 23 H 2.751711 2.529275 0.000000 24 H 2.337931 3.622762 2.697031 0.000000 25 H 3.637463 4.319441 2.500384 1.753126 0.000000 26 H 4.275836 4.878528 4.050615 2.942902 2.357222 27 H 3.232736 4.245170 4.171400 2.394316 2.961457 26 27 26 H 0.000000 27 H 1.752851 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032224 0.611856 -1.623675 2 6 0 -0.629393 1.770161 -0.830760 3 6 0 -0.610082 1.244874 0.614756 4 6 0 0.857059 1.256579 1.063500 5 6 0 1.433187 0.087487 0.262530 6 6 0 0.287110 -0.487197 -0.556942 7 6 0 -0.896099 -0.270057 0.426985 8 6 0 -0.760173 -1.092422 1.708369 9 1 0 -0.971185 -2.143048 1.504240 10 1 0 0.234710 -1.044083 2.150410 11 1 0 -1.478898 -0.750937 2.455717 12 6 0 -2.265236 -0.562017 -0.177445 13 1 0 -2.436556 -0.061220 -1.128003 14 1 0 -2.386280 -1.634043 -0.341518 15 1 0 -3.050257 -0.244897 0.512335 16 6 0 0.547136 -1.868551 -1.100065 17 1 0 -0.292470 -2.211898 -1.706313 18 1 0 1.443890 -1.865984 -1.719899 19 1 0 0.712319 -2.583735 -0.293411 20 8 0 2.569532 -0.299186 0.275609 21 1 0 1.385440 2.179543 0.826080 22 1 0 0.991619 1.063663 2.127274 23 1 0 -1.293225 1.755598 1.291844 24 1 0 -0.077240 2.704521 -0.920599 25 1 0 -1.643980 1.960286 -1.175340 26 1 0 -0.627941 0.218638 -2.396330 27 1 0 0.959416 0.906800 -2.114874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4599834 1.1964330 1.1070571 Standard basis: CC-pVTZ (5D, 7F) There are 625 symmetry adapted cartesian basis functions of A symmetry. There are 554 symmetry adapted basis functions of A symmetry. 554 basis functions, 844 primitive gaussians, 625 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 690.3241967978 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 554 RedAO= T EigKep= 8.56D-05 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/scratch/webmo-5066/567380/Gau-21349.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000012 -0.000156 Ang= -0.02 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) = -465.885829963 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0061 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 -0.000043715 -0.000033263 0.000021517 2 6 -0.000061079 0.000058346 0.000031591 3 6 -0.000062128 -0.000014963 0.000083941 4 6 -0.000082888 -0.000040453 0.000018617 5 6 0.000087540 0.000045910 -0.000005096 6 6 0.000046533 -0.000051940 -0.000089499 7 6 0.000036654 0.000037339 0.000011789 8 6 0.000023581 0.000040162 0.000022508 9 1 0.000006707 0.000007606 0.000018661 10 1 -0.000040559 0.000044765 0.000025674 11 1 -0.000007043 0.000025056 0.000011717 12 6 -0.000032283 -0.000061236 -0.000052479 13 1 0.000084710 -0.000025927 -0.000029284 14 1 0.000050165 0.000009780 0.000019051 15 1 0.000022909 0.000002090 -0.000000279 16 6 0.000020222 -0.000016421 -0.000021262 17 1 0.000032132 -0.000000111 -0.000001220 18 1 0.000030805 0.000005055 -0.000000025 19 1 0.000019943 0.000021280 0.000017460 20 8 -0.000052118 -0.000025110 0.000024765 21 1 -0.000036835 -0.000005532 -0.000003194 22 1 -0.000022081 0.000012653 0.000003223 23 1 -0.000015068 0.000008365 -0.000016362 24 1 -0.000017181 -0.000012169 -0.000031227 25 1 -0.000000163 0.000028128 -0.000026873 26 1 0.000014118 -0.000034258 -0.000025740 27 1 -0.000002878 -0.000025152 -0.000007971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089499 RMS 0.000035433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089607 RMS 0.000020863 Search for a local minimum. Step number 8 out of a maximum of 162 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 2 3 4 5 6 7 8 DE= -9.52D-08 DEPred=-7.38D-07 R= 1.29D-01 Trust test= 1.29D-01 RLast= 1.14D-02 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 1 1 1 0 Eigenvalues --- 0.00235 0.00236 0.00264 0.00416 0.00764 Eigenvalues --- 0.01746 0.02276 0.02770 0.03232 0.03526 Eigenvalues --- 0.03836 0.04220 0.04697 0.04863 0.05113 Eigenvalues --- 0.05149 0.05190 0.05220 0.05328 0.05522 Eigenvalues --- 0.05547 0.05652 0.05690 0.05944 0.06381 Eigenvalues --- 0.06706 0.06973 0.07084 0.07611 0.07728 Eigenvalues --- 0.08640 0.09316 0.09748 0.10868 0.11713 Eigenvalues --- 0.14407 0.15142 0.15792 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16043 0.16121 0.16690 Eigenvalues --- 0.18203 0.22876 0.23946 0.25236 0.25995 Eigenvalues --- 0.26250 0.26819 0.27882 0.28586 0.28816 Eigenvalues --- 0.29345 0.29895 0.30645 0.31989 0.32021 Eigenvalues --- 0.32101 0.32140 0.32161 0.32182 0.32208 Eigenvalues --- 0.32220 0.32233 0.32238 0.32247 0.32288 Eigenvalues --- 0.32379 0.32687 0.33108 0.33473 1.00896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.12443109D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.51864 0.53888 -0.02344 -0.01164 -0.02243 Iteration 1 RMS(Cart)= 0.00070603 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93250 0.00003 0.00002 -0.00005 -0.00003 2.93247 R2 2.93413 0.00007 0.00012 0.00012 0.00023 2.93437 R3 2.05922 0.00001 0.00006 -0.00006 0.00001 2.05923 R4 2.05967 -0.00001 0.00003 -0.00005 -0.00003 2.05965 R5 2.90663 0.00001 -0.00007 0.00007 0.00000 2.90663 R6 2.05796 0.00000 0.00003 -0.00005 -0.00002 2.05794 R7 2.05648 -0.00005 -0.00003 -0.00006 -0.00009 2.05639 R8 2.89937 -0.00003 -0.00019 0.00010 -0.00009 2.89928 R9 2.93491 0.00009 0.00013 0.00008 0.00020 2.93511 R10 2.05796 -0.00002 0.00007 -0.00013 -0.00006 2.05790 R11 2.89088 0.00000 0.00014 -0.00003 0.00010 2.89098 R12 2.05921 0.00000 0.00008 -0.00010 -0.00002 2.05919 R13 2.05879 0.00001 0.00006 -0.00006 0.00001 2.05880 R14 2.87542 0.00001 -0.00002 0.00008 0.00006 2.87548 R15 2.26843 -0.00004 -0.00001 -0.00003 -0.00004 2.26839 R16 2.93683 0.00001 0.00018 -0.00021 -0.00002 2.93681 R17 2.84762 0.00001 0.00000 -0.00001 -0.00001 2.84762 R18 2.88869 -0.00003 -0.00007 0.00006 0.00000 2.88869 R19 2.88151 0.00005 0.00008 -0.00001 0.00007 2.88159 R20 2.06146 0.00001 0.00005 -0.00004 0.00000 2.06146 R21 2.05931 0.00000 0.00000 -0.00002 -0.00002 2.05929 R22 2.06292 -0.00001 0.00003 -0.00006 -0.00003 2.06290 R23 2.05599 -0.00006 -0.00006 -0.00004 -0.00010 2.05589 R24 2.06215 -0.00001 0.00004 -0.00007 -0.00003 2.06212 R25 2.06371 0.00000 0.00006 -0.00007 -0.00001 2.06371 R26 2.06176 0.00000 0.00000 -0.00002 -0.00002 2.06174 R27 2.06004 0.00000 0.00007 -0.00008 -0.00001 2.06003 R28 2.06098 -0.00001 0.00006 -0.00008 -0.00002 2.06096 A1 1.82068 0.00002 0.00014 0.00000 0.00014 1.82083 A2 1.95342 0.00001 0.00005 -0.00003 0.00003 1.95344 A3 1.97249 -0.00002 -0.00004 -0.00006 -0.00010 1.97239 A4 1.90834 0.00000 -0.00008 0.00001 -0.00007 1.90827 A5 1.94070 -0.00001 -0.00011 0.00007 -0.00004 1.94065 A6 1.86865 0.00001 0.00003 0.00000 0.00004 1.86868 A7 1.79254 -0.00001 -0.00001 0.00000 -0.00001 1.79253 A8 1.96286 0.00001 -0.00012 0.00007 -0.00005 1.96281 A9 1.94562 -0.00001 0.00007 -0.00012 -0.00004 1.94558 A10 1.94354 0.00001 -0.00016 0.00010 -0.00005 1.94349 A11 1.94867 0.00000 0.00009 -0.00001 0.00008 1.94875 A12 1.87201 0.00000 0.00012 -0.00004 0.00008 1.87209 A13 1.85904 -0.00002 -0.00033 0.00006 -0.00028 1.85876 A14 1.78973 0.00004 0.00038 0.00003 0.00041 1.79014 A15 2.00014 0.00000 0.00023 -0.00006 0.00016 2.00030 A16 1.79149 -0.00003 -0.00019 -0.00009 -0.00028 1.79121 A17 1.99811 0.00000 0.00004 -0.00005 -0.00001 1.99810 A18 2.00105 0.00000 -0.00015 0.00011 -0.00003 2.00101 A19 1.77334 0.00003 0.00009 -0.00005 0.00005 1.77339 A20 1.98932 -0.00002 0.00002 -0.00001 0.00001 1.98933 A21 1.98486 0.00000 0.00016 -0.00003 0.00013 1.98499 A22 1.92901 0.00000 -0.00006 -0.00001 -0.00006 1.92894 A23 1.90646 -0.00002 -0.00011 0.00000 -0.00011 1.90635 A24 1.87846 0.00001 -0.00011 0.00008 -0.00002 1.87844 A25 1.86184 0.00000 -0.00001 0.00003 0.00003 1.86186 A26 2.21052 0.00002 -0.00005 0.00004 -0.00001 2.21051 A27 2.21082 -0.00001 0.00006 -0.00008 -0.00002 2.21081 A28 1.79908 -0.00002 0.00004 0.00001 0.00005 1.79914 A29 1.78348 0.00000 -0.00002 -0.00005 -0.00007 1.78341 A30 2.01482 0.00003 0.00003 -0.00003 0.00000 2.01482 A31 1.75149 -0.00001 -0.00024 0.00006 -0.00018 1.75130 A32 1.99364 0.00000 0.00004 0.00003 0.00006 1.99370 A33 2.08019 -0.00001 0.00012 -0.00001 0.00011 2.08029 A34 1.64348 0.00000 0.00005 0.00003 0.00009 1.64357 A35 1.99000 -0.00001 -0.00010 -0.00006 -0.00016 1.98985 A36 1.98236 0.00004 0.00034 0.00008 0.00042 1.98278 A37 1.96909 0.00000 -0.00019 -0.00003 -0.00023 1.96887 A38 1.98875 0.00000 0.00007 -0.00019 -0.00012 1.98863 A39 1.88506 -0.00002 -0.00014 0.00014 0.00000 1.88505 A40 1.92204 -0.00001 -0.00012 0.00005 -0.00007 1.92197 A41 1.97942 -0.00005 -0.00014 -0.00005 -0.00019 1.97924 A42 1.92521 0.00001 -0.00001 0.00006 0.00004 1.92525 A43 1.87049 0.00003 0.00022 -0.00007 0.00015 1.87063 A44 1.87761 0.00000 -0.00001 0.00001 0.00000 1.87761 A45 1.88546 0.00002 0.00008 0.00000 0.00008 1.88554 A46 1.98185 0.00004 0.00010 -0.00006 0.00004 1.98189 A47 1.92548 -0.00002 -0.00017 0.00006 -0.00011 1.92537 A48 1.91715 -0.00001 -0.00003 0.00002 -0.00001 1.91714 A49 1.87902 0.00000 0.00012 -0.00006 0.00006 1.87908 A50 1.88072 0.00000 0.00009 0.00001 0.00010 1.88082 A51 1.87602 0.00000 -0.00010 0.00002 -0.00008 1.87594 A52 1.93474 0.00000 0.00006 -0.00001 0.00005 1.93479 A53 1.92274 0.00000 0.00000 -0.00006 -0.00007 1.92268 A54 1.93979 -0.00001 -0.00007 0.00003 -0.00004 1.93975 A55 1.89425 0.00000 0.00002 0.00006 0.00007 1.89432 A56 1.89776 0.00001 0.00011 -0.00006 0.00005 1.89781 A57 1.87287 0.00000 -0.00012 0.00006 -0.00007 1.87280 D1 0.05373 -0.00003 -0.00060 -0.00031 -0.00091 0.05282 D2 2.14488 -0.00002 -0.00086 -0.00015 -0.00101 2.14387 D3 -2.03504 -0.00002 -0.00074 -0.00023 -0.00097 -2.03601 D4 2.11511 -0.00001 -0.00059 -0.00030 -0.00089 2.11422 D5 -2.07693 0.00000 -0.00085 -0.00014 -0.00099 -2.07792 D6 0.02634 0.00000 -0.00073 -0.00023 -0.00095 0.02538 D7 -2.05667 -0.00001 -0.00054 -0.00036 -0.00090 -2.05756 D8 0.03448 0.00000 -0.00079 -0.00020 -0.00099 0.03348 D9 2.13775 0.00000 -0.00067 -0.00029 -0.00096 2.13679 D10 -1.25633 0.00003 0.00053 0.00023 0.00076 -1.25557 D11 0.55572 0.00002 0.00028 0.00028 0.00056 0.55628 D12 2.84095 0.00003 0.00043 0.00021 0.00064 2.84159 D13 2.93484 0.00001 0.00043 0.00025 0.00068 2.93552 D14 -1.53630 -0.00001 0.00018 0.00030 0.00048 -1.53582 D15 0.74893 0.00001 0.00034 0.00023 0.00056 0.74949 D16 0.87513 0.00000 0.00051 0.00020 0.00071 0.87583 D17 2.68718 -0.00001 0.00026 0.00025 0.00050 2.68768 D18 -1.31078 0.00000 0.00041 0.00017 0.00059 -1.31019 D19 1.22719 0.00002 0.00050 0.00022 0.00072 1.22792 D20 -0.64817 0.00004 0.00067 0.00029 0.00096 -0.64721 D21 -2.82768 0.00001 0.00045 0.00016 0.00061 -2.82707 D22 -0.87730 0.00001 0.00073 0.00009 0.00081 -0.87649 D23 -2.75267 0.00003 0.00090 0.00016 0.00105 -2.75161 D24 1.35101 0.00000 0.00068 0.00003 0.00070 1.35171 D25 -2.96934 0.00001 0.00062 0.00008 0.00070 -2.96864 D26 1.43848 0.00003 0.00079 0.00015 0.00094 1.43942 D27 -0.74103 -0.00001 0.00057 0.00001 0.00059 -0.74044 D28 -1.26411 -0.00002 -0.00021 0.00022 0.00001 -1.26411 D29 0.81084 -0.00001 -0.00021 0.00018 -0.00004 0.81080 D30 2.97302 -0.00001 -0.00021 0.00026 0.00005 2.97307 D31 0.60999 0.00000 0.00002 0.00024 0.00026 0.61026 D32 2.68495 0.00001 0.00002 0.00020 0.00022 2.68517 D33 -1.43605 0.00001 0.00002 0.00028 0.00030 -1.43575 D34 2.78956 -0.00001 -0.00027 0.00029 0.00002 2.78958 D35 -1.41867 0.00000 -0.00027 0.00025 -0.00002 -1.41869 D36 0.74351 0.00000 -0.00027 0.00033 0.00006 0.74358 D37 0.96608 -0.00002 -0.00049 -0.00008 -0.00056 0.96551 D38 3.01283 -0.00003 -0.00071 -0.00012 -0.00082 3.01200 D39 -1.10063 -0.00003 -0.00070 0.00010 -0.00061 -1.10123 D40 -0.96056 0.00000 -0.00019 -0.00012 -0.00031 -0.96087 D41 1.08619 -0.00001 -0.00041 -0.00016 -0.00057 1.08562 D42 -3.02726 -0.00001 -0.00041 0.00006 -0.00035 -3.02761 D43 -3.13819 0.00001 -0.00002 -0.00006 -0.00008 -3.13828 D44 -1.09144 0.00000 -0.00024 -0.00010 -0.00034 -1.09179 D45 1.07828 0.00000 -0.00024 0.00011 -0.00013 1.07816 D46 -0.00099 -0.00001 0.00010 -0.00035 -0.00026 -0.00125 D47 3.13770 -0.00002 -0.00018 -0.00065 -0.00082 3.13688 D48 -2.11851 -0.00001 0.00005 -0.00031 -0.00026 -2.11877 D49 1.02018 -0.00002 -0.00023 -0.00060 -0.00083 1.01935 D50 2.10110 0.00000 0.00028 -0.00041 -0.00013 2.10097 D51 -1.04339 -0.00001 0.00000 -0.00070 -0.00070 -1.04409 D52 1.23441 -0.00002 -0.00025 0.00023 -0.00002 1.23439 D53 -0.60225 -0.00001 -0.00017 0.00026 0.00009 -0.60215 D54 -2.84920 0.00000 -0.00016 0.00021 0.00005 -2.84914 D55 -1.90428 -0.00001 0.00002 0.00052 0.00055 -1.90374 D56 2.54225 0.00000 0.00011 0.00055 0.00066 2.54291 D57 0.29530 0.00001 0.00011 0.00051 0.00062 0.29592 D58 -0.91757 0.00003 0.00026 -0.00009 0.00016 -0.91741 D59 -2.98153 0.00005 0.00040 -0.00004 0.00036 -2.98116 D60 1.14390 0.00008 0.00069 -0.00004 0.00065 1.14455 D61 0.93162 0.00000 0.00023 -0.00008 0.00015 0.93177 D62 -1.13234 0.00002 0.00037 -0.00002 0.00035 -1.13199 D63 2.99309 0.00005 0.00067 -0.00003 0.00063 2.99372 D64 3.12095 0.00000 0.00015 -0.00001 0.00015 3.12110 D65 1.05700 0.00001 0.00030 0.00005 0.00035 1.05735 D66 -1.10076 0.00004 0.00059 0.00004 0.00063 -1.10012 D67 -1.02475 -0.00001 -0.00042 0.00132 0.00090 -1.02385 D68 1.07220 0.00000 -0.00036 0.00134 0.00098 1.07318 D69 -3.13747 -0.00001 -0.00056 0.00139 0.00083 -3.13664 D70 -3.10634 0.00000 -0.00053 0.00131 0.00078 -3.10557 D71 -1.00939 0.00001 -0.00047 0.00133 0.00086 -1.00854 D72 1.06412 0.00000 -0.00067 0.00138 0.00071 1.06483 D73 1.10873 0.00001 -0.00032 0.00121 0.00089 1.10962 D74 -3.07750 0.00002 -0.00026 0.00123 0.00097 -3.07653 D75 -1.00399 0.00001 -0.00046 0.00128 0.00082 -1.00317 D76 -3.13885 0.00002 -0.00015 0.00032 0.00017 -3.13869 D77 -1.04296 0.00002 -0.00004 0.00023 0.00019 -1.04278 D78 1.07450 0.00001 -0.00005 0.00024 0.00019 1.07468 D79 -1.29075 0.00000 -0.00025 0.00030 0.00006 -1.29069 D80 0.80515 0.00000 -0.00014 0.00022 0.00007 0.80522 D81 2.92261 0.00000 -0.00015 0.00022 0.00007 2.92268 D82 0.92331 -0.00002 -0.00040 0.00014 -0.00027 0.92304 D83 3.01920 -0.00002 -0.00030 0.00005 -0.00025 3.01895 D84 -1.14652 -0.00002 -0.00031 0.00006 -0.00025 -1.14677 D85 0.97105 0.00002 0.00124 0.00026 0.00150 0.97255 D86 3.08206 0.00002 0.00133 0.00019 0.00152 3.08359 D87 -1.13611 0.00000 0.00109 0.00027 0.00136 -1.13476 D88 -0.88413 0.00000 0.00093 0.00029 0.00122 -0.88291 D89 1.22689 0.00000 0.00103 0.00021 0.00124 1.22813 D90 -2.99129 -0.00002 0.00078 0.00029 0.00107 -2.99022 D91 -3.08671 0.00002 0.00124 0.00036 0.00161 -3.08510 D92 -0.97569 0.00002 0.00134 0.00029 0.00163 -0.97406 D93 1.08932 0.00000 0.00109 0.00037 0.00146 1.09078 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003942 0.001800 NO RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-4.038428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018330 -0.011551 0.014447 2 6 0 0.010496 -0.026581 1.566150 3 6 0 1.509046 -0.006268 1.912196 4 6 0 2.022903 1.391058 1.541665 5 6 0 2.021228 1.324361 0.013278 6 6 0 1.523735 -0.063633 -0.362694 7 6 0 2.124621 -0.900118 0.801108 8 6 0 3.653132 -0.916351 0.791525 9 1 0 4.016568 -1.558474 -0.011970 10 1 0 4.095497 0.068226 0.641766 11 1 0 4.033679 -1.318237 1.732452 12 6 0 1.638133 -2.344774 0.840212 13 1 0 0.555420 -2.440326 0.793335 14 1 0 2.056733 -2.908252 0.004722 15 1 0 1.975381 -2.824707 1.761374 16 6 0 1.821327 -0.463060 -1.784884 17 1 0 1.410140 -1.449263 -2.005495 18 1 0 1.384427 0.257258 -2.476709 19 1 0 2.895679 -0.481670 -1.971596 20 8 0 2.345669 2.198691 -0.742503 21 1 0 1.385701 2.203807 1.889234 22 1 0 3.034970 1.592893 1.890846 23 1 0 1.744021 -0.318672 2.928610 24 1 0 -0.505590 0.834626 1.987970 25 1 0 -0.479017 -0.917966 1.953423 26 1 0 -0.488597 -0.880948 -0.403428 27 1 0 -0.462706 0.871726 -0.405489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551795 0.000000 3 C 2.413237 1.538121 0.000000 4 C 2.884097 2.461723 1.534231 0.000000 5 C 2.407543 2.877412 2.374615 1.529842 0.000000 6 C 1.552801 2.451877 2.275660 2.447831 1.521638 7 C 2.417612 2.412029 1.553195 2.410033 2.362133 8 C 3.825479 3.828907 2.584812 2.923097 2.879161 9 H 4.287141 4.570096 3.521281 3.884357 3.506103 10 H 4.125916 4.189356 2.882580 2.618272 2.505088 11 H 4.558727 4.228715 2.850849 3.379335 3.740166 12 C 2.957969 2.924074 2.575737 3.820541 3.780627 13 H 2.606546 2.592364 2.843570 4.170493 4.114602 14 H 3.542041 3.863828 3.515669 4.565896 4.232771 15 H 3.846511 3.424674 2.860736 4.221754 4.502522 16 C 2.586939 3.833934 3.738259 3.813701 2.543270 17 H 2.843293 4.091415 4.176161 4.585330 3.484518 18 H 2.853828 4.279364 4.398575 4.223799 2.782851 19 H 3.527679 4.587705 4.151217 4.075764 2.822435 20 O 3.297673 3.966704 3.550944 2.444150 1.200382 21 H 3.208168 2.640114 2.213634 1.089675 2.167148 22 H 3.898106 3.446095 2.210479 1.089471 2.150592 23 H 3.400688 2.224123 1.088993 2.219137 3.357910 24 H 2.210271 1.089015 2.184400 2.627181 3.244080 25 H 2.197401 1.088196 2.187530 3.429394 3.878585 26 H 1.089699 2.204149 3.180842 3.905512 3.366935 27 H 1.089918 2.217710 3.167073 3.199901 2.559331 6 7 8 9 10 6 C 0.000000 7 C 1.554093 0.000000 8 C 2.567816 1.528626 0.000000 9 H 2.927759 2.161942 1.090877 0.000000 10 H 2.764106 2.201688 1.089727 1.754922 0.000000 11 H 3.501926 2.164884 1.091637 1.760969 1.765134 12 C 2.581409 1.524871 2.470422 2.646023 3.449723 13 H 2.814730 2.198794 3.452292 3.661383 4.341422 14 H 2.917351 2.161352 2.671183 2.379734 3.663578 15 H 3.512716 2.156021 2.719793 2.985723 3.757322 16 C 1.506893 2.640144 3.193566 3.026919 3.367898 17 H 2.152131 2.947723 3.624683 3.283221 4.064714 18 H 2.142764 3.554081 4.147979 4.037324 4.136486 19 H 2.155355 2.908181 2.897847 2.501206 2.927731 20 O 2.436789 3.469036 3.710281 4.176347 3.084960 21 H 3.198675 3.371109 4.010187 4.968984 3.668771 22 H 3.179050 2.869036 2.808369 3.809903 2.238198 23 H 3.308512 2.238124 2.927295 3.917727 3.302844 24 H 3.232746 3.366896 4.668229 5.493323 4.854856 25 H 3.178883 2.847293 4.292396 4.948061 4.859958 26 H 2.172358 2.877531 4.310810 4.572613 4.796590 27 H 2.196060 3.359996 4.644371 5.111226 4.745479 11 12 13 14 15 11 H 0.000000 12 C 2.754725 0.000000 13 H 3.773500 1.087931 0.000000 14 H 3.069448 1.091227 1.759205 0.000000 15 H 2.550858 1.092067 1.761005 1.760518 0.000000 16 C 4.242343 3.235049 3.487021 3.039255 4.263456 17 H 4.568629 2.991985 3.089693 2.566653 4.049772 18 H 5.217063 4.223376 4.319421 4.077983 5.273431 19 H 3.964197 3.599840 4.118008 3.240056 4.502426 20 O 4.619909 4.862990 5.204254 5.169400 5.625036 21 H 4.409214 4.674801 4.843381 5.489519 5.064585 22 H 3.081751 4.308157 4.859996 4.977421 4.544742 23 H 2.769920 2.911650 3.236292 3.918269 2.774198 24 H 5.030414 4.002684 3.643927 4.950546 4.426881 25 H 4.535798 2.785201 2.175648 3.766789 3.113938 26 H 5.020376 2.865730 2.225730 3.279520 3.812579 27 H 5.439137 4.038710 3.666532 4.561149 4.929826 16 17 18 19 20 16 C 0.000000 17 H 1.091027 0.000000 18 H 1.090120 1.770569 0.000000 19 H 1.090614 1.773193 1.756427 0.000000 20 O 2.906271 3.972144 2.774999 2.999586 0.000000 21 H 4.560822 5.339891 4.780221 4.939417 2.801357 22 H 4.383020 5.203486 4.856311 4.386534 2.788665 23 H 4.716338 5.072978 5.447795 5.036358 4.491788 24 H 4.618761 4.983365 4.882507 5.383254 4.176820 25 H 4.412875 4.418623 4.947691 5.194680 4.996040 26 H 2.723747 2.548490 3.016989 3.751253 4.199072 27 H 2.983487 3.384459 2.842433 3.945013 3.124321 21 22 23 24 25 21 H 0.000000 22 H 1.758781 0.000000 23 H 2.751654 2.529345 0.000000 24 H 2.336961 3.622150 2.697341 0.000000 25 H 3.636861 4.319310 2.500408 1.753134 0.000000 26 H 4.276097 4.878433 4.050088 2.943173 2.357162 27 H 3.233698 4.245819 4.171680 2.394131 2.961036 26 27 26 H 0.000000 27 H 1.752866 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032454 0.611523 -1.623885 2 6 0 -0.627669 1.770821 -0.831210 3 6 0 -0.609583 1.245523 0.614317 4 6 0 0.857388 1.256186 1.063477 5 6 0 1.432997 0.086630 0.262708 6 6 0 0.286710 -0.487573 -0.556865 7 6 0 -0.896361 -0.269430 0.426987 8 6 0 -0.760442 -1.091334 1.708665 9 1 0 -0.971803 -2.141964 1.504909 10 1 0 0.234579 -1.042972 2.150366 11 1 0 -1.478923 -0.749401 2.456019 12 6 0 -2.265571 -0.561536 -0.177306 13 1 0 -2.436310 -0.062380 -1.128771 14 1 0 -2.387213 -1.633778 -0.339405 15 1 0 -3.050549 -0.242757 0.511751 16 6 0 0.545970 -1.869167 -1.099738 17 1 0 -0.293392 -2.211823 -1.706698 18 1 0 1.443304 -1.867357 -1.718728 19 1 0 0.709894 -2.584428 -0.292910 20 8 0 2.569232 -0.300309 0.275580 21 1 0 1.386517 2.178734 0.826157 22 1 0 0.991641 1.063174 2.127276 23 1 0 -1.292532 1.756758 1.291166 24 1 0 -0.074008 2.704298 -0.920850 25 1 0 -1.641795 1.962453 -1.176169 26 1 0 -0.628376 0.218657 -2.396157 27 1 0 0.959752 0.905400 -2.115491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4597776 1.1965289 1.1070956 Standard basis: CC-pVTZ (5D, 7F) There are 625 symmetry adapted cartesian basis functions of A symmetry. There are 554 symmetry adapted basis functions of A symmetry. 554 basis functions, 844 primitive gaussians, 625 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 690.3205372597 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 554 RedAO= T EigKep= 8.56D-05 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/scratch/webmo-5066/567380/Gau-21349.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000123 0.000014 0.000271 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) = -465.885830546 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0061 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 -0.000004221 0.000008803 -0.000020359 2 6 -0.000016005 -0.000027801 -0.000014213 3 6 -0.000012136 -0.000006950 0.000025079 4 6 -0.000047015 0.000003283 -0.000003780 5 6 -0.000018380 0.000049848 0.000005576 6 6 0.000009795 -0.000034467 -0.000011754 7 6 -0.000000519 0.000010042 -0.000006689 8 6 0.000012945 0.000022487 0.000026176 9 1 0.000013709 0.000018443 0.000020874 10 1 -0.000012020 0.000025652 0.000021673 11 1 -0.000000390 0.000023559 0.000021023 12 6 0.000008235 -0.000013285 0.000003869 13 1 0.000025968 -0.000006543 -0.000007187 14 1 0.000037897 0.000005538 0.000003502 15 1 0.000018179 -0.000001782 0.000004050 16 6 0.000021727 -0.000002237 -0.000009190 17 1 0.000034375 -0.000003282 -0.000002755 18 1 0.000022013 0.000001934 -0.000003002 19 1 0.000027281 0.000015747 0.000013712 20 8 -0.000016467 -0.000007880 0.000009423 21 1 -0.000040039 -0.000000685 -0.000003663 22 1 -0.000031466 0.000011575 0.000016541 23 1 -0.000019302 0.000002518 0.000000968 24 1 -0.000020484 -0.000017500 -0.000022503 25 1 -0.000006088 -0.000029394 -0.000022930 26 1 0.000017140 -0.000025917 -0.000023668 27 1 -0.000004735 -0.000021703 -0.000020773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049848 RMS 0.000018934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020851 RMS 0.000004179 Search for a local minimum. Step number 9 out of a maximum of 162 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 2 3 4 5 6 7 8 9 DE= -5.82D-07 DEPred=-4.04D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 7.11D-03 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 1 1 1 0 Eigenvalues --- 0.00213 0.00239 0.00263 0.00463 0.00777 Eigenvalues --- 0.01748 0.02275 0.02938 0.03320 0.03649 Eigenvalues --- 0.03830 0.04364 0.04820 0.04957 0.05126 Eigenvalues --- 0.05172 0.05224 0.05325 0.05362 0.05519 Eigenvalues --- 0.05550 0.05656 0.05713 0.05945 0.06301 Eigenvalues --- 0.06743 0.06987 0.07076 0.07664 0.07826 Eigenvalues --- 0.08666 0.09401 0.09904 0.10904 0.11798 Eigenvalues --- 0.14518 0.15638 0.15788 0.15997 0.16000 Eigenvalues --- 0.16001 0.16020 0.16051 0.16096 0.16704 Eigenvalues --- 0.18278 0.23332 0.23871 0.25233 0.25997 Eigenvalues --- 0.26195 0.26794 0.27962 0.28541 0.28771 Eigenvalues --- 0.29408 0.29775 0.30509 0.31955 0.32012 Eigenvalues --- 0.32055 0.32138 0.32162 0.32188 0.32207 Eigenvalues --- 0.32218 0.32228 0.32237 0.32250 0.32311 Eigenvalues --- 0.32346 0.32689 0.33040 0.33485 1.00839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.35729545D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80242 0.09726 0.09568 0.00362 0.00102 Iteration 1 RMS(Cart)= 0.00014832 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93247 0.00001 0.00001 0.00002 0.00003 2.93249 R2 2.93437 0.00000 -0.00001 0.00004 0.00002 2.93439 R3 2.05923 0.00000 0.00001 -0.00001 0.00001 2.05924 R4 2.05965 0.00000 0.00001 -0.00001 0.00000 2.05965 R5 2.90663 0.00000 -0.00001 0.00001 0.00000 2.90663 R6 2.05794 0.00000 0.00001 0.00000 0.00000 2.05794 R7 2.05639 0.00000 0.00001 -0.00001 0.00000 2.05639 R8 2.89928 0.00000 -0.00002 0.00004 0.00001 2.89929 R9 2.93511 0.00001 -0.00001 0.00004 0.00004 2.93515 R10 2.05790 0.00000 0.00002 -0.00002 0.00000 2.05790 R11 2.89098 0.00000 0.00001 0.00000 0.00001 2.89099 R12 2.05919 0.00000 0.00002 -0.00002 0.00000 2.05919 R13 2.05880 0.00000 0.00001 0.00000 0.00001 2.05881 R14 2.87548 0.00002 -0.00001 0.00006 0.00005 2.87553 R15 2.26839 -0.00001 0.00000 -0.00001 -0.00001 2.26838 R16 2.93681 0.00002 0.00006 -0.00002 0.00004 2.93685 R17 2.84762 0.00001 0.00000 0.00002 0.00002 2.84764 R18 2.88869 0.00000 0.00000 0.00000 0.00000 2.88868 R19 2.88159 0.00001 0.00001 0.00002 0.00003 2.88162 R20 2.06146 0.00000 0.00001 0.00000 0.00001 2.06147 R21 2.05929 0.00000 0.00000 -0.00001 -0.00001 2.05928 R22 2.06290 0.00000 0.00001 -0.00001 0.00000 2.06289 R23 2.05589 -0.00001 0.00000 -0.00003 -0.00002 2.05587 R24 2.06212 0.00000 0.00001 -0.00001 0.00000 2.06212 R25 2.06371 0.00000 0.00001 0.00000 0.00001 2.06372 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06003 0.00000 0.00002 -0.00001 0.00001 2.06004 R28 2.06096 0.00000 0.00001 -0.00001 0.00000 2.06097 A1 1.82083 0.00000 0.00001 0.00000 0.00001 1.82083 A2 1.95344 0.00000 0.00000 0.00001 0.00001 1.95345 A3 1.97239 0.00000 0.00001 0.00000 0.00001 1.97241 A4 1.90827 0.00000 -0.00002 -0.00004 -0.00005 1.90821 A5 1.94065 0.00000 -0.00001 0.00002 0.00001 1.94067 A6 1.86868 0.00000 0.00000 0.00001 0.00001 1.86870 A7 1.79253 0.00001 0.00000 0.00002 0.00001 1.79254 A8 1.96281 0.00000 -0.00002 -0.00001 -0.00003 1.96278 A9 1.94558 0.00000 0.00001 0.00000 0.00000 1.94558 A10 1.94349 -0.00001 -0.00003 -0.00004 -0.00007 1.94342 A11 1.94875 0.00000 0.00002 0.00000 0.00002 1.94877 A12 1.87209 0.00000 0.00003 0.00003 0.00006 1.87215 A13 1.85876 -0.00001 -0.00001 -0.00006 -0.00006 1.85870 A14 1.79014 0.00000 -0.00001 -0.00002 -0.00003 1.79011 A15 2.00030 0.00001 0.00003 0.00003 0.00006 2.00036 A16 1.79121 0.00000 0.00001 0.00000 0.00001 1.79122 A17 1.99810 0.00000 0.00001 -0.00001 0.00000 1.99810 A18 2.00101 0.00000 -0.00004 0.00005 0.00001 2.00103 A19 1.77339 0.00001 0.00002 0.00003 0.00005 1.77343 A20 1.98933 0.00000 0.00001 0.00002 0.00003 1.98936 A21 1.98499 -0.00001 0.00002 -0.00007 -0.00005 1.98495 A22 1.92894 0.00000 0.00000 0.00000 -0.00001 1.92894 A23 1.90635 0.00000 -0.00002 0.00000 -0.00002 1.90634 A24 1.87844 0.00000 -0.00003 0.00002 -0.00001 1.87843 A25 1.86186 0.00000 -0.00001 -0.00001 -0.00002 1.86185 A26 2.21051 0.00001 -0.00001 0.00004 0.00003 2.21055 A27 2.21081 -0.00001 0.00002 -0.00003 -0.00002 2.21079 A28 1.79914 -0.00001 0.00000 -0.00013 -0.00013 1.79901 A29 1.78341 0.00000 0.00000 0.00004 0.00004 1.78345 A30 2.01482 0.00000 0.00002 0.00000 0.00002 2.01483 A31 1.75130 0.00000 -0.00002 0.00001 0.00000 1.75130 A32 1.99370 0.00000 -0.00001 0.00000 -0.00001 1.99370 A33 2.08029 0.00000 0.00000 0.00005 0.00006 2.08035 A34 1.64357 0.00000 0.00000 0.00003 0.00003 1.64360 A35 1.98985 0.00000 0.00002 -0.00001 0.00001 1.98986 A36 1.98278 0.00000 -0.00002 0.00002 0.00000 1.98278 A37 1.96887 0.00000 0.00000 -0.00002 -0.00002 1.96884 A38 1.98863 0.00001 0.00003 0.00003 0.00005 1.98868 A39 1.88505 -0.00001 -0.00001 -0.00004 -0.00005 1.88500 A40 1.92197 -0.00001 -0.00003 -0.00002 -0.00005 1.92192 A41 1.97924 -0.00001 -0.00001 -0.00003 -0.00004 1.97920 A42 1.92525 0.00000 0.00000 0.00003 0.00003 1.92528 A43 1.87063 0.00001 0.00003 0.00001 0.00004 1.87067 A44 1.87761 0.00000 0.00000 -0.00001 -0.00001 1.87760 A45 1.88554 0.00000 0.00001 0.00003 0.00004 1.88557 A46 1.98189 -0.00001 0.00000 -0.00002 -0.00002 1.98187 A47 1.92537 0.00000 -0.00002 -0.00002 -0.00003 1.92533 A48 1.91714 0.00000 -0.00001 0.00003 0.00002 1.91716 A49 1.87908 0.00001 0.00003 0.00002 0.00005 1.87912 A50 1.88082 0.00000 0.00001 0.00001 0.00002 1.88084 A51 1.87594 0.00000 -0.00001 -0.00001 -0.00003 1.87591 A52 1.93479 0.00000 0.00001 0.00001 0.00002 1.93481 A53 1.92268 0.00000 0.00001 -0.00003 -0.00002 1.92265 A54 1.93975 0.00000 -0.00002 0.00000 -0.00002 1.93973 A55 1.89432 0.00000 -0.00001 0.00003 0.00002 1.89434 A56 1.89781 0.00000 0.00003 -0.00001 0.00002 1.89783 A57 1.87280 0.00000 -0.00002 0.00001 -0.00001 1.87279 D1 0.05282 0.00000 0.00007 0.00015 0.00022 0.05304 D2 2.14387 0.00000 0.00001 0.00011 0.00013 2.14400 D3 -2.03601 0.00000 0.00004 0.00014 0.00018 -2.03583 D4 2.11422 0.00000 0.00005 0.00011 0.00016 2.11438 D5 -2.07792 0.00000 0.00000 0.00007 0.00007 -2.07785 D6 0.02538 0.00000 0.00002 0.00010 0.00013 0.02551 D7 -2.05756 0.00000 0.00006 0.00013 0.00019 -2.05737 D8 0.03348 0.00000 0.00001 0.00009 0.00010 0.03359 D9 2.13679 0.00000 0.00004 0.00012 0.00016 2.13695 D10 -1.25557 0.00000 -0.00004 -0.00014 -0.00019 -1.25576 D11 0.55628 0.00000 -0.00006 -0.00015 -0.00021 0.55607 D12 2.84159 0.00000 -0.00004 -0.00005 -0.00009 2.84150 D13 2.93552 0.00000 -0.00004 -0.00013 -0.00017 2.93535 D14 -1.53582 0.00000 -0.00006 -0.00014 -0.00020 -1.53601 D15 0.74949 0.00000 -0.00004 -0.00003 -0.00007 0.74942 D16 0.87583 0.00000 -0.00003 -0.00013 -0.00016 0.87567 D17 2.68768 0.00000 -0.00005 -0.00014 -0.00019 2.68750 D18 -1.31019 0.00000 -0.00003 -0.00004 -0.00006 -1.31026 D19 1.22792 0.00000 -0.00005 -0.00011 -0.00016 1.22775 D20 -0.64721 0.00000 -0.00006 -0.00008 -0.00014 -0.64735 D21 -2.82707 0.00000 -0.00002 -0.00015 -0.00017 -2.82724 D22 -0.87649 0.00000 -0.00001 -0.00009 -0.00010 -0.87659 D23 -2.75161 0.00000 -0.00002 -0.00006 -0.00008 -2.75169 D24 1.35171 0.00000 0.00002 -0.00013 -0.00011 1.35160 D25 -2.96864 0.00000 -0.00004 -0.00010 -0.00014 -2.96878 D26 1.43942 0.00000 -0.00005 -0.00008 -0.00012 1.43930 D27 -0.74044 0.00000 -0.00001 -0.00014 -0.00015 -0.74059 D28 -1.26411 0.00000 -0.00004 -0.00002 -0.00006 -1.26417 D29 0.81080 0.00000 -0.00003 0.00000 -0.00003 0.81078 D30 2.97307 0.00000 -0.00004 -0.00001 -0.00005 2.97302 D31 0.61026 0.00000 -0.00005 -0.00007 -0.00011 0.61014 D32 2.68517 0.00000 -0.00004 -0.00004 -0.00008 2.68509 D33 -1.43575 0.00000 -0.00005 -0.00005 -0.00010 -1.43585 D34 2.78958 0.00000 -0.00008 0.00000 -0.00009 2.78949 D35 -1.41869 0.00000 -0.00007 0.00002 -0.00005 -1.41875 D36 0.74358 0.00000 -0.00008 0.00001 -0.00007 0.74350 D37 0.96551 0.00000 0.00002 -0.00001 0.00001 0.96552 D38 3.01200 0.00000 0.00002 -0.00002 0.00000 3.01201 D39 -1.10123 -0.00001 0.00000 -0.00006 -0.00007 -1.10130 D40 -0.96087 0.00001 0.00003 0.00006 0.00008 -0.96078 D41 1.08562 0.00001 0.00002 0.00005 0.00008 1.08570 D42 -3.02761 0.00000 0.00000 0.00001 0.00001 -3.02760 D43 -3.13828 0.00000 0.00003 0.00004 0.00007 -3.13821 D44 -1.09179 0.00000 0.00003 0.00003 0.00006 -1.09173 D45 1.07816 0.00000 0.00001 -0.00002 -0.00001 1.07815 D46 -0.00125 0.00000 0.00007 0.00003 0.00010 -0.00115 D47 3.13688 0.00000 0.00016 0.00003 0.00018 3.13706 D48 -2.11877 0.00000 0.00005 -0.00001 0.00004 -2.11873 D49 1.01935 0.00000 0.00013 -0.00001 0.00012 1.01947 D50 2.10097 0.00000 0.00009 -0.00003 0.00006 2.10104 D51 -1.04409 0.00000 0.00018 -0.00004 0.00014 -1.04394 D52 1.23439 0.00000 -0.00005 0.00001 -0.00004 1.23435 D53 -0.60215 0.00000 -0.00005 0.00000 -0.00005 -0.60221 D54 -2.84914 0.00000 -0.00004 -0.00008 -0.00012 -2.84926 D55 -1.90374 0.00000 -0.00014 0.00002 -0.00012 -1.90386 D56 2.54291 0.00000 -0.00013 0.00000 -0.00013 2.54277 D57 0.29592 0.00000 -0.00013 -0.00007 -0.00020 0.29572 D58 -0.91741 0.00000 0.00002 0.00009 0.00011 -0.91729 D59 -2.98116 0.00000 0.00001 0.00009 0.00010 -2.98107 D60 1.14455 0.00000 0.00001 0.00014 0.00014 1.14469 D61 0.93177 -0.00001 0.00002 -0.00003 -0.00001 0.93175 D62 -1.13199 -0.00001 0.00000 -0.00003 -0.00003 -1.13202 D63 2.99372 -0.00001 0.00000 0.00002 0.00002 2.99374 D64 3.12110 0.00000 0.00000 0.00001 0.00001 3.12112 D65 1.05735 0.00000 -0.00002 0.00001 -0.00001 1.05734 D66 -1.10012 0.00000 -0.00002 0.00006 0.00004 -1.10008 D67 -1.02385 0.00000 -0.00032 0.00044 0.00012 -1.02373 D68 1.07318 0.00000 -0.00032 0.00046 0.00014 1.07333 D69 -3.13664 -0.00001 -0.00035 0.00045 0.00010 -3.13654 D70 -3.10557 0.00000 -0.00033 0.00062 0.00029 -3.10528 D71 -1.00854 0.00001 -0.00032 0.00064 0.00031 -1.00822 D72 1.06483 0.00000 -0.00036 0.00062 0.00027 1.06509 D73 1.10962 0.00000 -0.00030 0.00056 0.00025 1.10987 D74 -3.07653 0.00000 -0.00030 0.00058 0.00027 -3.07626 D75 -1.00317 0.00000 -0.00033 0.00056 0.00023 -1.00294 D76 -3.13869 0.00000 0.00000 -0.00034 -0.00034 -3.13903 D77 -1.04278 0.00000 0.00001 -0.00036 -0.00035 -1.04313 D78 1.07468 0.00000 0.00002 -0.00033 -0.00031 1.07437 D79 -1.29069 0.00000 0.00000 -0.00031 -0.00031 -1.29101 D80 0.80522 0.00000 0.00002 -0.00034 -0.00033 0.80489 D81 2.92268 0.00000 0.00002 -0.00031 -0.00029 2.92239 D82 0.92304 0.00000 0.00002 -0.00032 -0.00030 0.92274 D83 3.01895 0.00000 0.00004 -0.00035 -0.00031 3.01864 D84 -1.14677 0.00000 0.00004 -0.00031 -0.00027 -1.14704 D85 0.97255 0.00000 -0.00007 -0.00002 -0.00010 0.97245 D86 3.08359 0.00000 -0.00004 -0.00003 -0.00007 3.08351 D87 -1.13476 0.00000 -0.00007 -0.00004 -0.00012 -1.13488 D88 -0.88291 0.00000 -0.00007 -0.00009 -0.00016 -0.88307 D89 1.22813 0.00000 -0.00004 -0.00010 -0.00014 1.22799 D90 -2.99022 0.00000 -0.00007 -0.00011 -0.00018 -2.99040 D91 -3.08510 0.00000 -0.00007 -0.00005 -0.00013 -3.08523 D92 -0.97406 0.00000 -0.00005 -0.00006 -0.00011 -0.97417 D93 1.09078 0.00000 -0.00008 -0.00007 -0.00015 1.09063 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000658 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-1.603742D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5518 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5528 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0899 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5381 -DE/DX = 0.0 ! ! R6 R(2,24) 1.089 -DE/DX = 0.0 ! ! R7 R(2,25) 1.0882 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5342 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5532 -DE/DX = 0.0 ! ! R10 R(3,23) 1.089 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5298 -DE/DX = 0.0 ! ! R12 R(4,21) 1.0897 -DE/DX = 0.0 ! ! R13 R(4,22) 1.0895 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5216 -DE/DX = 0.0 ! ! R15 R(5,20) 1.2004 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5541 -DE/DX = 0.0 ! ! R17 R(6,16) 1.5069 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5286 -DE/DX = 0.0 ! ! R19 R(7,12) 1.5249 -DE/DX = 0.0 ! ! R20 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R21 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R22 R(8,11) 1.0916 -DE/DX = 0.0 ! ! R23 R(12,13) 1.0879 -DE/DX = 0.0 ! ! R24 R(12,14) 1.0912 -DE/DX = 0.0 ! ! R25 R(12,15) 1.0921 -DE/DX = 0.0 ! ! R26 R(16,17) 1.091 -DE/DX = 0.0 ! ! R27 R(16,18) 1.0901 -DE/DX = 0.0 ! ! R28 R(16,19) 1.0906 -DE/DX = 0.0 ! ! A1 A(2,1,6) 104.3257 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.9241 -DE/DX = 0.0 ! ! A3 A(2,1,27) 113.0099 -DE/DX = 0.0 ! ! A4 A(6,1,26) 109.3356 -DE/DX = 0.0 ! ! A5 A(6,1,27) 111.1913 -DE/DX = 0.0 ! ! A6 A(26,1,27) 107.0677 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.7043 -DE/DX = 0.0 ! ! A8 A(1,2,24) 112.4608 -DE/DX = 0.0 ! ! A9 A(1,2,25) 111.4734 -DE/DX = 0.0 ! ! A10 A(3,2,24) 111.3536 -DE/DX = 0.0 ! ! A11 A(3,2,25) 111.655 -DE/DX = 0.0 ! ! A12 A(24,2,25) 107.263 -DE/DX = 0.0 ! ! A13 A(2,3,4) 106.4993 -DE/DX = 0.0 ! ! A14 A(2,3,7) 102.5676 -DE/DX = 0.0 ! ! A15 A(2,3,23) 114.6087 -DE/DX = 0.0 ! ! A16 A(4,3,7) 102.6287 -DE/DX = 0.0 ! ! A17 A(4,3,23) 114.4828 -DE/DX = 0.0 ! ! A18 A(7,3,23) 114.6497 -DE/DX = 0.0 ! ! A19 A(3,4,5) 101.6075 -DE/DX = 0.0 ! ! A20 A(3,4,21) 113.9802 -DE/DX = 0.0 ! ! A21 A(3,4,22) 113.7318 -DE/DX = 0.0 ! ! A22 A(5,4,21) 110.5203 -DE/DX = 0.0 ! ! A23 A(5,4,22) 109.2259 -DE/DX = 0.0 ! ! A24 A(21,4,22) 107.6264 -DE/DX = 0.0 ! ! A25 A(4,5,6) 106.6769 -DE/DX = 0.0 ! ! A26 A(4,5,20) 126.6529 -DE/DX = 0.0 ! ! A27 A(6,5,20) 126.6698 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.0829 -DE/DX = 0.0 ! ! A29 A(1,6,7) 102.182 -DE/DX = 0.0 ! ! A30 A(1,6,16) 115.4406 -DE/DX = 0.0 ! ! A31 A(5,6,7) 100.3423 -DE/DX = 0.0 ! ! A32 A(5,6,16) 114.2308 -DE/DX = 0.0 ! ! A33 A(7,6,16) 119.1921 -DE/DX = 0.0 ! ! A34 A(3,7,6) 94.1696 -DE/DX = 0.0 ! ! A35 A(3,7,8) 114.0099 -DE/DX = 0.0 ! ! A36 A(3,7,12) 113.6051 -DE/DX = 0.0 ! ! A37 A(6,7,8) 112.8077 -DE/DX = 0.0 ! ! A38 A(6,7,12) 113.9401 -DE/DX = 0.0 ! ! A39 A(8,7,12) 108.0057 -DE/DX = 0.0 ! ! A40 A(7,8,9) 110.121 -DE/DX = 0.0 ! ! A41 A(7,8,10) 113.4018 -DE/DX = 0.0 ! ! A42 A(7,8,11) 110.3089 -DE/DX = 0.0 ! ! A43 A(9,8,10) 107.1794 -DE/DX = 0.0 ! ! A44 A(9,8,11) 107.5793 -DE/DX = 0.0 ! ! A45 A(10,8,11) 108.0333 -DE/DX = 0.0 ! ! A46 A(7,12,13) 113.5537 -DE/DX = 0.0 ! ! A47 A(7,12,14) 110.3155 -DE/DX = 0.0 ! ! A48 A(7,12,15) 109.844 -DE/DX = 0.0 ! ! A49 A(13,12,14) 107.6632 -DE/DX = 0.0 ! ! A50 A(13,12,15) 107.7631 -DE/DX = 0.0 ! ! A51 A(14,12,15) 107.4833 -DE/DX = 0.0 ! ! A52 A(6,16,17) 110.8553 -DE/DX = 0.0 ! ! A53 A(6,16,18) 110.1612 -DE/DX = 0.0 ! ! A54 A(6,16,19) 111.1396 -DE/DX = 0.0 ! ! A55 A(17,16,18) 108.5366 -DE/DX = 0.0 ! ! A56 A(17,16,19) 108.7367 -DE/DX = 0.0 ! ! A57 A(18,16,19) 107.3035 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 3.0266 -DE/DX = 0.0 ! ! D2 D(6,1,2,24) 122.8348 -DE/DX = 0.0 ! ! D3 D(6,1,2,25) -116.6547 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 121.1357 -DE/DX = 0.0 ! ! D5 D(26,1,2,24) -119.0561 -DE/DX = 0.0 ! ! D6 D(26,1,2,25) 1.4544 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -117.8897 -DE/DX = 0.0 ! ! D8 D(27,1,2,24) 1.9185 -DE/DX = 0.0 ! ! D9 D(27,1,2,25) 122.429 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -71.939 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 31.8724 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) 162.8111 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) 168.1929 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) -87.9958 -DE/DX = 0.0 ! ! D15 D(26,1,6,16) 42.9429 -DE/DX = 0.0 ! ! D16 D(27,1,6,5) 50.1815 -DE/DX = 0.0 ! ! D17 D(27,1,6,7) 153.9929 -DE/DX = 0.0 ! ! D18 D(27,1,6,16) -75.0684 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 70.3544 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) -37.0822 -DE/DX = 0.0 ! ! D21 D(1,2,3,23) -161.9792 -DE/DX = 0.0 ! ! D22 D(24,2,3,4) -50.2192 -DE/DX = 0.0 ! ! D23 D(24,2,3,7) -157.6558 -DE/DX = 0.0 ! ! D24 D(24,2,3,23) 77.4472 -DE/DX = 0.0 ! ! D25 D(25,2,3,4) -170.0905 -DE/DX = 0.0 ! ! D26 D(25,2,3,7) 82.4729 -DE/DX = 0.0 ! ! D27 D(25,2,3,23) -42.4241 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -72.4281 -DE/DX = 0.0 ! ! D29 D(2,3,4,21) 46.4556 -DE/DX = 0.0 ! ! D30 D(2,3,4,22) 170.3444 -DE/DX = 0.0 ! ! D31 D(7,3,4,5) 34.9651 -DE/DX = 0.0 ! ! D32 D(7,3,4,21) 153.8487 -DE/DX = 0.0 ! ! D33 D(7,3,4,22) -82.2624 -DE/DX = 0.0 ! ! D34 D(23,3,4,5) 159.8312 -DE/DX = 0.0 ! ! D35 D(23,3,4,21) -81.2851 -DE/DX = 0.0 ! ! D36 D(23,3,4,22) 42.6037 -DE/DX = 0.0 ! ! D37 D(2,3,7,6) 55.3198 -DE/DX = 0.0 ! ! D38 D(2,3,7,8) 172.5751 -DE/DX = 0.0 ! ! D39 D(2,3,7,12) -63.096 -DE/DX = 0.0 ! ! D40 D(4,3,7,6) -55.0537 -DE/DX = 0.0 ! ! D41 D(4,3,7,8) 62.2016 -DE/DX = 0.0 ! ! D42 D(4,3,7,12) -173.4695 -DE/DX = 0.0 ! ! D43 D(23,3,7,6) -179.8102 -DE/DX = 0.0 ! ! D44 D(23,3,7,8) -62.5549 -DE/DX = 0.0 ! ! D45 D(23,3,7,12) 61.774 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) -0.0714 -DE/DX = 0.0 ! ! D47 D(3,4,5,20) 179.7299 -DE/DX = 0.0 ! ! D48 D(21,4,5,6) -121.3969 -DE/DX = 0.0 ! ! D49 D(21,4,5,20) 58.4044 -DE/DX = 0.0 ! ! D50 D(22,4,5,6) 120.3769 -DE/DX = 0.0 ! ! D51 D(22,4,5,20) -59.8218 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) 70.7252 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) -34.5009 -DE/DX = 0.0 ! ! D54 D(4,5,6,16) -163.2439 -DE/DX = 0.0 ! ! D55 D(20,5,6,1) -109.0761 -DE/DX = 0.0 ! ! D56 D(20,5,6,7) 145.6978 -DE/DX = 0.0 ! ! D57 D(20,5,6,16) 16.9549 -DE/DX = 0.0 ! ! D58 D(1,6,7,3) -52.5636 -DE/DX = 0.0 ! ! D59 D(1,6,7,8) -170.8081 -DE/DX = 0.0 ! ! D60 D(1,6,7,12) 65.5779 -DE/DX = 0.0 ! ! D61 D(5,6,7,3) 53.3863 -DE/DX = 0.0 ! ! D62 D(5,6,7,8) -64.8582 -DE/DX = 0.0 ! ! D63 D(5,6,7,12) 171.5278 -DE/DX = 0.0 ! ! D64 D(16,6,7,3) 178.826 -DE/DX = 0.0 ! ! D65 D(16,6,7,8) 60.5815 -DE/DX = 0.0 ! ! D66 D(16,6,7,12) -63.0325 -DE/DX = 0.0 ! ! D67 D(1,6,16,17) -58.6622 -DE/DX = 0.0 ! ! D68 D(1,6,16,18) 61.4889 -DE/DX = 0.0 ! ! D69 D(1,6,16,19) -179.7163 -DE/DX = 0.0 ! ! D70 D(5,6,16,17) -177.9359 -DE/DX = 0.0 ! ! D71 D(5,6,16,18) -57.7848 -DE/DX = 0.0 ! ! D72 D(5,6,16,19) 61.01 -DE/DX = 0.0 ! ! D73 D(7,6,16,17) 63.5767 -DE/DX = 0.0 ! ! D74 D(7,6,16,18) -176.2723 -DE/DX = 0.0 ! ! D75 D(7,6,16,19) -57.4774 -DE/DX = 0.0 ! ! D76 D(3,7,8,9) -179.8334 -DE/DX = 0.0 ! ! D77 D(3,7,8,10) -59.7467 -DE/DX = 0.0 ! ! D78 D(3,7,8,11) 61.5749 -DE/DX = 0.0 ! ! D79 D(6,7,8,9) -73.9512 -DE/DX = 0.0 ! ! D80 D(6,7,8,10) 46.1356 -DE/DX = 0.0 ! ! D81 D(6,7,8,11) 167.4571 -DE/DX = 0.0 ! ! D82 D(12,7,8,9) 52.8865 -DE/DX = 0.0 ! ! D83 D(12,7,8,10) 172.9732 -DE/DX = 0.0 ! ! D84 D(12,7,8,11) -65.7052 -DE/DX = 0.0 ! ! D85 D(3,7,12,13) 55.723 -DE/DX = 0.0 ! ! D86 D(3,7,12,14) 176.6766 -DE/DX = 0.0 ! ! D87 D(3,7,12,15) -65.0169 -DE/DX = 0.0 ! ! D88 D(6,7,12,13) -50.5868 -DE/DX = 0.0 ! ! D89 D(6,7,12,14) 70.3668 -DE/DX = 0.0 ! ! D90 D(6,7,12,15) -171.3267 -DE/DX = 0.0 ! ! D91 D(8,7,12,13) -176.7632 -DE/DX = 0.0 ! ! D92 D(8,7,12,14) -55.8096 -DE/DX = 0.0 ! ! D93 D(8,7,12,15) 62.4968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018330 -0.011551 0.014447 2 6 0 0.010496 -0.026581 1.566150 3 6 0 1.509046 -0.006268 1.912196 4 6 0 2.022903 1.391058 1.541665 5 6 0 2.021228 1.324361 0.013278 6 6 0 1.523735 -0.063633 -0.362694 7 6 0 2.124621 -0.900118 0.801108 8 6 0 3.653132 -0.916351 0.791525 9 1 0 4.016568 -1.558474 -0.011970 10 1 0 4.095497 0.068226 0.641766 11 1 0 4.033679 -1.318237 1.732452 12 6 0 1.638133 -2.344774 0.840212 13 1 0 0.555420 -2.440326 0.793335 14 1 0 2.056733 -2.908252 0.004722 15 1 0 1.975381 -2.824707 1.761374 16 6 0 1.821327 -0.463060 -1.784884 17 1 0 1.410140 -1.449263 -2.005495 18 1 0 1.384427 0.257258 -2.476709 19 1 0 2.895679 -0.481670 -1.971596 20 8 0 2.345669 2.198691 -0.742503 21 1 0 1.385701 2.203807 1.889234 22 1 0 3.034970 1.592893 1.890846 23 1 0 1.744021 -0.318672 2.928610 24 1 0 -0.505590 0.834626 1.987970 25 1 0 -0.479017 -0.917966 1.953423 26 1 0 -0.488597 -0.880948 -0.403428 27 1 0 -0.462706 0.871726 -0.405489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551795 0.000000 3 C 2.413237 1.538121 0.000000 4 C 2.884097 2.461723 1.534231 0.000000 5 C 2.407543 2.877412 2.374615 1.529842 0.000000 6 C 1.552801 2.451877 2.275660 2.447831 1.521638 7 C 2.417612 2.412029 1.553195 2.410033 2.362133 8 C 3.825479 3.828907 2.584812 2.923097 2.879161 9 H 4.287141 4.570096 3.521281 3.884357 3.506103 10 H 4.125916 4.189356 2.882580 2.618272 2.505088 11 H 4.558727 4.228715 2.850849 3.379335 3.740166 12 C 2.957969 2.924074 2.575737 3.820541 3.780627 13 H 2.606546 2.592364 2.843570 4.170493 4.114602 14 H 3.542041 3.863828 3.515669 4.565896 4.232771 15 H 3.846511 3.424674 2.860736 4.221754 4.502522 16 C 2.586939 3.833934 3.738259 3.813701 2.543270 17 H 2.843293 4.091415 4.176161 4.585330 3.484518 18 H 2.853828 4.279364 4.398575 4.223799 2.782851 19 H 3.527679 4.587705 4.151217 4.075764 2.822435 20 O 3.297673 3.966704 3.550944 2.444150 1.200382 21 H 3.208168 2.640114 2.213634 1.089675 2.167148 22 H 3.898106 3.446095 2.210479 1.089471 2.150592 23 H 3.400688 2.224123 1.088993 2.219137 3.357910 24 H 2.210271 1.089015 2.184400 2.627181 3.244080 25 H 2.197401 1.088196 2.187530 3.429394 3.878585 26 H 1.089699 2.204149 3.180842 3.905512 3.366935 27 H 1.089918 2.217710 3.167073 3.199901 2.559331 6 7 8 9 10 6 C 0.000000 7 C 1.554093 0.000000 8 C 2.567816 1.528626 0.000000 9 H 2.927759 2.161942 1.090877 0.000000 10 H 2.764106 2.201688 1.089727 1.754922 0.000000 11 H 3.501926 2.164884 1.091637 1.760969 1.765134 12 C 2.581409 1.524871 2.470422 2.646023 3.449723 13 H 2.814730 2.198794 3.452292 3.661383 4.341422 14 H 2.917351 2.161352 2.671183 2.379734 3.663578 15 H 3.512716 2.156021 2.719793 2.985723 3.757322 16 C 1.506893 2.640144 3.193566 3.026919 3.367898 17 H 2.152131 2.947723 3.624683 3.283221 4.064714 18 H 2.142764 3.554081 4.147979 4.037324 4.136486 19 H 2.155355 2.908181 2.897847 2.501206 2.927731 20 O 2.436789 3.469036 3.710281 4.176347 3.084960 21 H 3.198675 3.371109 4.010187 4.968984 3.668771 22 H 3.179050 2.869036 2.808369 3.809903 2.238198 23 H 3.308512 2.238124 2.927295 3.917727 3.302844 24 H 3.232746 3.366896 4.668229 5.493323 4.854856 25 H 3.178883 2.847293 4.292396 4.948061 4.859958 26 H 2.172358 2.877531 4.310810 4.572613 4.796590 27 H 2.196060 3.359996 4.644371 5.111226 4.745479 11 12 13 14 15 11 H 0.000000 12 C 2.754725 0.000000 13 H 3.773500 1.087931 0.000000 14 H 3.069448 1.091227 1.759205 0.000000 15 H 2.550858 1.092067 1.761005 1.760518 0.000000 16 C 4.242343 3.235049 3.487021 3.039255 4.263456 17 H 4.568629 2.991985 3.089693 2.566653 4.049772 18 H 5.217063 4.223376 4.319421 4.077983 5.273431 19 H 3.964197 3.599840 4.118008 3.240056 4.502426 20 O 4.619909 4.862990 5.204254 5.169400 5.625036 21 H 4.409214 4.674801 4.843381 5.489519 5.064585 22 H 3.081751 4.308157 4.859996 4.977421 4.544742 23 H 2.769920 2.911650 3.236292 3.918269 2.774198 24 H 5.030414 4.002684 3.643927 4.950546 4.426881 25 H 4.535798 2.785201 2.175648 3.766789 3.113938 26 H 5.020376 2.865730 2.225730 3.279520 3.812579 27 H 5.439137 4.038710 3.666532 4.561149 4.929826 16 17 18 19 20 16 C 0.000000 17 H 1.091027 0.000000 18 H 1.090120 1.770569 0.000000 19 H 1.090614 1.773193 1.756427 0.000000 20 O 2.906271 3.972144 2.774999 2.999586 0.000000 21 H 4.560822 5.339891 4.780221 4.939417 2.801357 22 H 4.383020 5.203486 4.856311 4.386534 2.788665 23 H 4.716338 5.072978 5.447795 5.036358 4.491788 24 H 4.618761 4.983365 4.882507 5.383254 4.176820 25 H 4.412875 4.418623 4.947691 5.194680 4.996040 26 H 2.723747 2.548490 3.016989 3.751253 4.199072 27 H 2.983487 3.384459 2.842433 3.945013 3.124321 21 22 23 24 25 21 H 0.000000 22 H 1.758781 0.000000 23 H 2.751654 2.529345 0.000000 24 H 2.336961 3.622150 2.697341 0.000000 25 H 3.636861 4.319310 2.500408 1.753134 0.000000 26 H 4.276097 4.878433 4.050088 2.943173 2.357162 27 H 3.233698 4.245819 4.171680 2.394131 2.961036 26 27 26 H 0.000000 27 H 1.752866 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032454 0.611523 -1.623885 2 6 0 -0.627669 1.770821 -0.831210 3 6 0 -0.609583 1.245523 0.614317 4 6 0 0.857388 1.256186 1.063477 5 6 0 1.432997 0.086630 0.262708 6 6 0 0.286710 -0.487573 -0.556865 7 6 0 -0.896361 -0.269430 0.426987 8 6 0 -0.760442 -1.091334 1.708665 9 1 0 -0.971803 -2.141964 1.504909 10 1 0 0.234579 -1.042972 2.150366 11 1 0 -1.478923 -0.749401 2.456019 12 6 0 -2.265571 -0.561536 -0.177306 13 1 0 -2.436310 -0.062380 -1.128771 14 1 0 -2.387213 -1.633778 -0.339405 15 1 0 -3.050549 -0.242757 0.511751 16 6 0 0.545970 -1.869167 -1.099738 17 1 0 -0.293392 -2.211823 -1.706698 18 1 0 1.443304 -1.867357 -1.718728 19 1 0 0.709894 -2.584428 -0.292910 20 8 0 2.569232 -0.300309 0.275580 21 1 0 1.386517 2.178734 0.826157 22 1 0 0.991641 1.063174 2.127276 23 1 0 -1.292532 1.756758 1.291166 24 1 0 -0.074008 2.704298 -0.920850 25 1 0 -1.641795 1.962453 -1.176169 26 1 0 -0.628376 0.218657 -2.396157 27 1 0 0.959752 0.905400 -2.115491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4597776 1.1965289 1.1070956 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.61345 -10.62028 -10.55610 -10.54915 -10.54785 Alpha occ. eigenvalues -- -10.54325 -10.53994 -10.53927 -10.53095 -10.53069 Alpha occ. eigenvalues -- -10.52576 -1.16824 -0.99940 -0.87267 -0.86573 Alpha occ. eigenvalues -- -0.83720 -0.77900 -0.76080 -0.73107 -0.67183 Alpha occ. eigenvalues -- -0.62273 -0.58077 -0.56373 -0.56066 -0.54691 Alpha occ. eigenvalues -- -0.52122 -0.49705 -0.48514 -0.47625 -0.47094 Alpha occ. eigenvalues -- -0.46394 -0.45426 -0.44922 -0.44060 -0.42817 Alpha occ. eigenvalues -- -0.40968 -0.40693 -0.39398 -0.38127 -0.37297 Alpha occ. eigenvalues -- -0.35551 -0.30213 Alpha virt. eigenvalues -- 0.02885 0.05580 0.08142 0.08728 0.08848 Alpha virt. eigenvalues -- 0.10573 0.11430 0.12474 0.13057 0.14102 Alpha virt. eigenvalues -- 0.14482 0.14738 0.15665 0.17045 0.17266 Alpha virt. eigenvalues -- 0.17897 0.18576 0.19417 0.20077 0.20825 Alpha virt. eigenvalues -- 0.21145 0.22984 0.23425 0.24519 0.25583 Alpha virt. eigenvalues -- 0.26486 0.27160 0.28506 0.28854 0.30252 Alpha virt. eigenvalues -- 0.31716 0.34001 0.34339 0.35874 0.36025 Alpha virt. eigenvalues -- 0.37780 0.38913 0.39454 0.40520 0.42035 Alpha virt. eigenvalues -- 0.43110 0.43912 0.44582 0.45291 0.46118 Alpha virt. eigenvalues -- 0.46196 0.46857 0.47433 0.47762 0.49007 Alpha virt. eigenvalues -- 0.49251 0.49566 0.49871 0.50391 0.50461 Alpha virt. eigenvalues -- 0.50991 0.51259 0.51791 0.51980 0.52350 Alpha virt. eigenvalues -- 0.53196 0.53817 0.54920 0.55183 0.55480 Alpha virt. eigenvalues -- 0.56036 0.56612 0.57759 0.58749 0.60375 Alpha virt. eigenvalues -- 0.61029 0.63377 0.65400 0.65552 0.66893 Alpha virt. eigenvalues -- 0.67683 0.70015 0.72188 0.74337 0.76291 Alpha virt. eigenvalues -- 0.78311 0.78993 0.79808 0.81578 0.83206 Alpha virt. eigenvalues -- 0.84733 0.85579 0.86393 0.87791 0.88648 Alpha virt. eigenvalues -- 0.90894 0.92590 0.93679 0.94504 0.95346 Alpha virt. eigenvalues -- 0.96686 0.97005 0.97596 0.98654 0.99959 Alpha virt. eigenvalues -- 1.00882 1.02030 1.03234 1.03388 1.04188 Alpha virt. eigenvalues -- 1.04862 1.05667 1.06981 1.07481 1.09443 Alpha virt. eigenvalues -- 1.09899 1.10019 1.11344 1.11922 1.12340 Alpha virt. eigenvalues -- 1.13463 1.14564 1.14959 1.16558 1.17116 Alpha virt. eigenvalues -- 1.17176 1.18568 1.19109 1.19734 1.20460 Alpha virt. eigenvalues -- 1.22652 1.24283 1.24994 1.25507 1.26167 Alpha virt. eigenvalues -- 1.26276 1.27085 1.28987 1.29008 1.30477 Alpha virt. eigenvalues -- 1.30937 1.31893 1.33228 1.33382 1.34093 Alpha virt. eigenvalues -- 1.34561 1.36748 1.36971 1.37818 1.38222 Alpha virt. eigenvalues -- 1.39179 1.40316 1.41723 1.42322 1.43243 Alpha virt. eigenvalues -- 1.44574 1.45925 1.46047 1.47092 1.48026 Alpha virt. eigenvalues -- 1.49359 1.50800 1.51587 1.52179 1.53599 Alpha virt. eigenvalues -- 1.54702 1.55035 1.55860 1.57240 1.58558 Alpha virt. eigenvalues -- 1.59817 1.60934 1.61820 1.62439 1.63546 Alpha virt. eigenvalues -- 1.65962 1.67148 1.67411 1.69701 1.71027 Alpha virt. eigenvalues -- 1.71762 1.72366 1.73919 1.77316 1.78012 Alpha virt. eigenvalues -- 1.83051 1.83992 1.85816 1.87920 1.90533 Alpha virt. eigenvalues -- 1.92871 1.97905 2.01772 2.08812 2.19212 Alpha virt. eigenvalues -- 2.21513 2.23908 2.27443 2.28163 2.29602 Alpha virt. eigenvalues -- 2.31148 2.34557 2.37996 2.38893 2.40063 Alpha virt. eigenvalues -- 2.41848 2.43691 2.44952 2.46688 2.47622 Alpha virt. eigenvalues -- 2.49037 2.51122 2.51469 2.53202 2.53843 Alpha virt. eigenvalues -- 2.54914 2.55739 2.57621 2.58106 2.59343 Alpha virt. eigenvalues -- 2.60559 2.61478 2.62154 2.63134 2.64921 Alpha virt. eigenvalues -- 2.65697 2.66738 2.68726 2.70161 2.70999 Alpha virt. eigenvalues -- 2.71113 2.73344 2.73896 2.74391 2.76433 Alpha virt. eigenvalues -- 2.77759 2.78430 2.79149 2.80218 2.82142 Alpha virt. eigenvalues -- 2.82622 2.83790 2.85224 2.85606 2.85882 Alpha virt. eigenvalues -- 2.87706 2.88032 2.90282 2.91236 2.91865 Alpha virt. eigenvalues -- 2.92789 2.94386 2.95398 2.96957 2.97853 Alpha virt. eigenvalues -- 2.98973 2.99513 3.00164 3.00806 3.02119 Alpha virt. eigenvalues -- 3.03006 3.03942 3.04666 3.05771 3.06034 Alpha virt. eigenvalues -- 3.06723 3.07140 3.08877 3.09119 3.09861 Alpha virt. eigenvalues -- 3.10610 3.11983 3.13059 3.13314 3.13511 Alpha virt. eigenvalues -- 3.15096 3.15750 3.16222 3.17385 3.18585 Alpha virt. eigenvalues -- 3.19214 3.20848 3.21212 3.21555 3.22431 Alpha virt. eigenvalues -- 3.23329 3.23617 3.24638 3.26795 3.28239 Alpha virt. eigenvalues -- 3.29803 3.31354 3.31418 3.32396 3.34218 Alpha virt. eigenvalues -- 3.34866 3.36389 3.36800 3.37419 3.37959 Alpha virt. eigenvalues -- 3.38305 3.39600 3.41416 3.41711 3.42481 Alpha virt. eigenvalues -- 3.43077 3.44796 3.45347 3.47087 3.47478 Alpha virt. eigenvalues -- 3.48069 3.49257 3.49981 3.50197 3.52533 Alpha virt. eigenvalues -- 3.53025 3.53992 3.55176 3.55723 3.56547 Alpha virt. eigenvalues -- 3.57423 3.57800 3.59917 3.60342 3.61139 Alpha virt. eigenvalues -- 3.61778 3.62800 3.63371 3.64331 3.65389 Alpha virt. eigenvalues -- 3.66413 3.68482 3.69611 3.70383 3.72035 Alpha virt. eigenvalues -- 3.72520 3.74283 3.74549 3.74988 3.76124 Alpha virt. eigenvalues -- 3.76746 3.77672 3.78679 3.80463 3.80725 Alpha virt. eigenvalues -- 3.81454 3.82485 3.83179 3.85174 3.85719 Alpha virt. eigenvalues -- 3.88015 3.88374 3.90186 3.91173 3.92001 Alpha virt. eigenvalues -- 3.93905 3.94356 3.95859 3.96628 3.97214 Alpha virt. eigenvalues -- 3.97803 3.99715 4.00710 4.02182 4.04806 Alpha virt. eigenvalues -- 4.05242 4.05821 4.06626 4.07420 4.07781 Alpha virt. eigenvalues -- 4.08500 4.09663 4.10312 4.11056 4.11415 Alpha virt. eigenvalues -- 4.12384 4.12695 4.13333 4.13745 4.15462 Alpha virt. eigenvalues -- 4.16680 4.17980 4.18797 4.19540 4.21398 Alpha virt. eigenvalues -- 4.21928 4.22931 4.23695 4.24142 4.25303 Alpha virt. eigenvalues -- 4.27082 4.27439 4.28004 4.28466 4.28926 Alpha virt. eigenvalues -- 4.32001 4.32756 4.33523 4.33748 4.34503 Alpha virt. eigenvalues -- 4.37763 4.38139 4.39536 4.40749 4.42362 Alpha virt. eigenvalues -- 4.42788 4.44101 4.46123 4.47857 4.48021 Alpha virt. eigenvalues -- 4.51768 4.53223 4.55852 4.59307 4.59731 Alpha virt. eigenvalues -- 4.60728 4.63907 4.64094 4.64978 4.66353 Alpha virt. eigenvalues -- 4.68082 4.70750 4.71047 4.73603 4.73754 Alpha virt. eigenvalues -- 4.76219 4.78449 4.80427 4.81476 4.81892 Alpha virt. eigenvalues -- 4.82806 4.84542 4.86780 4.87694 4.89374 Alpha virt. eigenvalues -- 4.91585 4.93321 4.93871 4.94414 4.95135 Alpha virt. eigenvalues -- 4.96818 4.99020 5.00212 5.01033 5.03427 Alpha virt. eigenvalues -- 5.04100 5.04896 5.06974 5.07131 5.08549 Alpha virt. eigenvalues -- 5.09362 5.11181 5.12620 5.14676 5.15514 Alpha virt. eigenvalues -- 5.16671 5.18729 5.19428 5.19870 5.21808 Alpha virt. eigenvalues -- 5.22585 5.23505 5.23721 5.24511 5.25628 Alpha virt. eigenvalues -- 5.27349 5.27836 5.29979 5.31277 5.32651 Alpha virt. eigenvalues -- 5.34247 5.35221 5.35697 5.36311 5.40590 Alpha virt. eigenvalues -- 5.41859 5.43491 5.45228 5.47034 5.51288 Alpha virt. eigenvalues -- 5.52603 5.52827 5.56467 5.63986 5.65682 Alpha virt. eigenvalues -- 5.70052 5.73485 5.77464 5.82689 5.84575 Alpha virt. eigenvalues -- 5.88024 5.89796 5.90674 5.91566 5.92779 Alpha virt. eigenvalues -- 6.00113 6.02712 6.07646 6.33979 6.39125 Alpha virt. eigenvalues -- 6.43749 6.54136 6.70090 6.90488 7.06626 Alpha virt. eigenvalues -- 7.07903 10.21248 11.31012 12.16763 12.28114 Alpha virt. eigenvalues -- 12.51670 12.96796 13.49616 13.75214 13.85909 Alpha virt. eigenvalues -- 14.09583 14.13636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245703 0.282356 -0.045219 0.006165 -0.053287 0.307495 2 C 0.282356 5.153984 0.282254 -0.044557 0.012598 -0.055816 3 C -0.045219 0.282254 5.406579 0.193861 -0.087284 -0.050548 4 C 0.006165 -0.044557 0.193861 5.415369 0.382695 -0.257679 5 C -0.053287 0.012598 -0.087284 0.382695 4.889936 0.063731 6 C 0.307495 -0.055816 -0.050548 -0.257679 0.063731 5.886823 7 C -0.061819 -0.063277 0.305995 -0.028062 -0.031778 0.248350 8 C 0.009926 0.006962 -0.063099 0.007832 -0.011878 -0.068561 9 H 0.000135 -0.000662 0.010669 -0.000631 -0.001717 -0.006992 10 H 0.000652 -0.000420 -0.007454 0.000644 0.006137 -0.005880 11 H -0.000728 0.000530 -0.009748 -0.000919 0.000545 0.009630 12 C -0.005495 -0.004176 -0.056742 0.001955 0.002486 -0.049340 13 H 0.002623 0.001076 -0.008105 -0.000220 0.000346 -0.007854 14 H -0.000671 0.000034 0.010072 -0.000695 -0.000035 -0.007771 15 H 0.000018 -0.000948 -0.009304 0.000798 -0.000392 0.009702 16 C -0.068265 0.008706 0.002846 0.016953 -0.038980 0.251368 17 H -0.011101 0.000524 -0.000120 -0.000374 0.011042 -0.045028 18 H -0.007927 0.000238 -0.001485 0.001632 -0.007952 -0.033183 19 H 0.009790 -0.000710 0.000467 0.000383 -0.005462 -0.036169 20 O 0.003611 -0.002175 0.013440 -0.096780 0.730858 -0.146576 21 H -0.002678 -0.006270 -0.038243 0.391746 -0.034299 0.012329 22 H -0.000495 0.006281 -0.028091 0.385316 -0.031190 0.014888 23 H 0.004431 -0.025266 0.366499 -0.019518 0.004897 0.015097 24 H -0.041082 0.420939 -0.048629 -0.005439 -0.000671 0.004512 25 H -0.042463 0.421584 -0.042823 0.008745 -0.001344 0.006944 26 H 0.418880 -0.040732 0.011716 -0.004055 0.006261 -0.047752 27 H 0.405587 -0.033483 0.003248 0.002274 0.001337 -0.055395 7 8 9 10 11 12 1 C -0.061819 0.009926 0.000135 0.000652 -0.000728 -0.005495 2 C -0.063277 0.006962 -0.000662 -0.000420 0.000530 -0.004176 3 C 0.305995 -0.063099 0.010669 -0.007454 -0.009748 -0.056742 4 C -0.028062 0.007832 -0.000631 0.000644 -0.000919 0.001955 5 C -0.031778 -0.011878 -0.001717 0.006137 0.000545 0.002486 6 C 0.248350 -0.068561 -0.006992 -0.005880 0.009630 -0.049340 7 C 5.309019 0.313545 -0.032498 -0.040300 -0.035639 0.290846 8 C 0.313545 5.117195 0.404262 0.412536 0.402973 -0.085553 9 H -0.032498 0.404262 0.546791 -0.030863 -0.028761 -0.011605 10 H -0.040300 0.412536 -0.030863 0.546699 -0.029539 0.008710 11 H -0.035639 0.402973 -0.028761 -0.029539 0.541553 -0.006738 12 C 0.290846 -0.085553 -0.011605 0.008710 -0.006738 5.139503 13 H -0.041844 0.008695 0.000166 -0.000343 -0.000102 0.417241 14 H -0.035027 -0.011841 0.002813 0.000126 -0.000401 0.405514 15 H -0.033372 -0.006518 -0.000509 -0.000125 0.002451 0.400976 16 C -0.060118 -0.000988 0.000091 -0.001491 -0.000092 -0.003829 17 H -0.008856 -0.000790 0.000212 0.000047 -0.000086 0.001838 18 H 0.010950 -0.000178 -0.000117 -0.000160 0.000042 -0.000456 19 H -0.009113 0.002970 -0.000569 0.000210 -0.000023 -0.001115 20 O 0.007526 -0.000647 -0.000004 0.001085 0.000010 -0.000389 21 H 0.008163 -0.000056 0.000031 0.000470 -0.000083 -0.000132 22 H -0.006252 -0.001938 0.000332 -0.004509 0.000391 0.000130 23 H -0.036935 -0.002671 -0.000313 -0.000316 0.002772 -0.003642 24 H 0.009704 -0.000237 0.000026 -0.000005 -0.000012 0.000025 25 H -0.004187 -0.000192 0.000008 0.000009 -0.000029 -0.002368 26 H -0.006146 -0.000410 0.000013 -0.000009 0.000007 -0.000161 27 H 0.012860 -0.000279 -0.000004 -0.000035 0.000029 -0.000151 13 14 15 16 17 18 1 C 0.002623 -0.000671 0.000018 -0.068265 -0.011101 -0.007927 2 C 0.001076 0.000034 -0.000948 0.008706 0.000524 0.000238 3 C -0.008105 0.010072 -0.009304 0.002846 -0.000120 -0.001485 4 C -0.000220 -0.000695 0.000798 0.016953 -0.000374 0.001632 5 C 0.000346 -0.000035 -0.000392 -0.038980 0.011042 -0.007952 6 C -0.007854 -0.007771 0.009702 0.251368 -0.045028 -0.033183 7 C -0.041844 -0.035027 -0.033372 -0.060118 -0.008856 0.010950 8 C 0.008695 -0.011841 -0.006518 -0.000988 -0.000790 -0.000178 9 H 0.000166 0.002813 -0.000509 0.000091 0.000212 -0.000117 10 H -0.000343 0.000126 -0.000125 -0.001491 0.000047 -0.000160 11 H -0.000102 -0.000401 0.002451 -0.000092 -0.000086 0.000042 12 C 0.417241 0.405514 0.400976 -0.003829 0.001838 -0.000456 13 H 0.557009 -0.032914 -0.029131 -0.000606 0.000135 -0.000067 14 H -0.032914 0.545913 -0.027953 0.000897 -0.000292 -0.000140 15 H -0.029131 -0.027953 0.537828 -0.000102 -0.000037 0.000043 16 C -0.000606 0.000897 -0.000102 5.044789 0.415885 0.402728 17 H 0.000135 -0.000292 -0.000037 0.415885 0.560040 -0.028300 18 H -0.000067 -0.000140 0.000043 0.402728 -0.028300 0.519819 19 H 0.000035 0.000269 -0.000080 0.403022 -0.032473 -0.024770 20 O 0.000000 -0.000006 0.000006 0.008456 0.000055 0.009042 21 H -0.000029 0.000026 -0.000007 -0.000393 0.000020 -0.000067 22 H 0.000003 0.000016 -0.000076 -0.000831 0.000031 -0.000054 23 H -0.000099 -0.000340 0.003125 0.000038 -0.000012 0.000044 24 H 0.000253 0.000039 -0.000079 -0.000268 -0.000001 -0.000029 25 H -0.003343 0.000196 0.000568 -0.000272 -0.000079 0.000002 26 H -0.002376 0.000466 -0.000081 -0.009434 0.002779 -0.001202 27 H 0.000167 -0.000058 0.000051 -0.000974 -0.000150 0.002991 19 20 21 22 23 24 1 C 0.009790 0.003611 -0.002678 -0.000495 0.004431 -0.041082 2 C -0.000710 -0.002175 -0.006270 0.006281 -0.025266 0.420939 3 C 0.000467 0.013440 -0.038243 -0.028091 0.366499 -0.048629 4 C 0.000383 -0.096780 0.391746 0.385316 -0.019518 -0.005439 5 C -0.005462 0.730858 -0.034299 -0.031190 0.004897 -0.000671 6 C -0.036169 -0.146576 0.012329 0.014888 0.015097 0.004512 7 C -0.009113 0.007526 0.008163 -0.006252 -0.036935 0.009704 8 C 0.002970 -0.000647 -0.000056 -0.001938 -0.002671 -0.000237 9 H -0.000569 -0.000004 0.000031 0.000332 -0.000313 0.000026 10 H 0.000210 0.001085 0.000470 -0.004509 -0.000316 -0.000005 11 H -0.000023 0.000010 -0.000083 0.000391 0.002772 -0.000012 12 C -0.001115 -0.000389 -0.000132 0.000130 -0.003642 0.000025 13 H 0.000035 0.000000 -0.000029 0.000003 -0.000099 0.000253 14 H 0.000269 -0.000006 0.000026 0.000016 -0.000340 0.000039 15 H -0.000080 0.000006 -0.000007 -0.000076 0.003125 -0.000079 16 C 0.403022 0.008456 -0.000393 -0.000831 0.000038 -0.000268 17 H -0.032473 0.000055 0.000020 0.000031 -0.000012 -0.000001 18 H -0.024770 0.009042 -0.000067 -0.000054 0.000044 -0.000029 19 H 0.546224 0.002415 -0.000019 -0.000062 -0.000015 0.000029 20 O 0.002415 7.772571 0.002826 0.002438 -0.000176 -0.000062 21 H -0.000019 0.002826 0.510809 -0.014275 -0.000752 0.003367 22 H -0.000062 0.002438 -0.014275 0.515897 -0.005764 0.000140 23 H -0.000015 -0.000176 -0.000752 -0.005764 0.558029 -0.000526 24 H 0.000029 -0.000062 0.003367 0.000140 -0.000526 0.544825 25 H 0.000030 0.000006 0.000047 -0.000306 -0.004468 -0.027210 26 H -0.000025 -0.000317 0.000292 0.000071 -0.000507 0.003617 27 H -0.000396 0.002815 -0.000707 0.000010 -0.000029 -0.008665 25 26 27 1 C -0.042463 0.418880 0.405587 2 C 0.421584 -0.040732 -0.033483 3 C -0.042823 0.011716 0.003248 4 C 0.008745 -0.004055 0.002274 5 C -0.001344 0.006261 0.001337 6 C 0.006944 -0.047752 -0.055395 7 C -0.004187 -0.006146 0.012860 8 C -0.000192 -0.000410 -0.000279 9 H 0.000008 0.000013 -0.000004 10 H 0.000009 -0.000009 -0.000035 11 H -0.000029 0.000007 0.000029 12 C -0.002368 -0.000161 -0.000151 13 H -0.003343 -0.002376 0.000167 14 H 0.000196 0.000466 -0.000058 15 H 0.000568 -0.000081 0.000051 16 C -0.000272 -0.009434 -0.000974 17 H -0.000079 0.002779 -0.000150 18 H 0.000002 -0.001202 0.002991 19 H 0.000030 -0.000025 -0.000396 20 O 0.000006 -0.000317 0.002815 21 H 0.000047 0.000292 -0.000707 22 H -0.000306 0.000071 0.000010 23 H -0.004468 -0.000507 -0.000029 24 H -0.027210 0.003617 -0.008665 25 H 0.547947 -0.012131 0.003683 26 H -0.012131 0.543945 -0.026874 27 H 0.003683 -0.026874 0.528061 Mulliken charges: 1 1 C -0.356141 2 C -0.319576 3 C -0.110752 4 C -0.357440 5 C 0.193401 6 C 0.043676 7 C 0.018266 8 C -0.431060 9 H 0.149697 10 H 0.144124 11 H 0.151967 12 C -0.437334 13 H 0.139282 14 H 0.151765 15 H 0.153149 16 C -0.369136 17 H 0.135090 18 H 0.158555 19 H 0.145153 20 O -0.310028 21 H 0.167885 22 H 0.167900 23 H 0.146418 24 H 0.145441 25 H 0.151446 26 H 0.164165 27 H 0.164087 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027889 2 C -0.022689 3 C 0.035666 4 C -0.021655 5 C 0.193401 6 C 0.043676 7 C 0.018266 8 C 0.014728 12 C 0.006862 16 C 0.069662 20 O -0.310028 Electronic spatial extent (au): = 1465.7085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0078 Y= 0.8817 Z= -0.1166 Tot= 3.1365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2780 YY= -67.3342 ZZ= -66.9187 XY= 2.2332 XZ= -1.0324 YZ= 0.3545 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4344 YY= 3.5094 ZZ= 3.9249 XY= 2.2332 XZ= -1.0324 YZ= 0.3545 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.2097 YYY= 0.1735 ZZZ= 2.6276 XYY= 4.6030 XXY= 6.0279 XXZ= -3.3064 XZZ= 3.3590 YZZ= 0.6853 YYZ= 0.7574 XYZ= -0.0816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -871.6360 YYYY= -647.1954 ZZZZ= -551.9950 XXXY= 4.7703 XXXZ= -13.3042 YYYX= 5.9556 YYYZ= -1.5453 ZZZX= 4.6512 ZZZY= 4.3575 XXYY= -236.6859 XXZZ= -215.0114 YYZZ= -204.5737 XXYZ= 1.7409 YYXZ= 1.2088 ZZXY= -2.2376 N-N= 6.903205372597D+02 E-N=-2.462171850360D+03 KE= 4.630562596322D+02 B after Tr= -0.005003 0.010782 -0.001067 Rot= 0.999999 -0.001165 -0.000068 -0.000408 Ang= -0.14 deg. Final structure in terms of initial Z-matrix: 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,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,8,B9,7,A8,6,D7,0 H,8,B10,7,A9,6,D8,0 C,7,B11,6,A10,5,D9,0 H,12,B12,7,A11,6,D10,0 H,12,B13,7,A12,6,D11,0 H,12,B14,7,A13,6,D12,0 C,6,B15,5,A14,4,D13,0 H,16,B16,6,A15,5,D14,0 H,16,B17,6,A16,5,D15,0 H,16,B18,6,A17,5,D16,0 O,5,B19,4,A18,3,D17,0 H,4,B20,3,A19,2,D18,0 H,4,B21,3,A20,2,D19,0 H,3,B22,2,A21,1,D20,0 H,2,B23,1,A22,6,D21,0 H,2,B24,1,A23,6,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.55179499 B2=1.53812056 B3=1.53423058 B4=1.52984244 B5=1.52163843 B6=1.55409332 B7=1.52862634 B8=1.09087683 B9=1.08972745 B10=1.09163721 B11=1.52487146 B12=1.08793104 B13=1.09122691 B14=1.0920672 B15=1.50689347 B16=1.09102738 B17=1.09011954 B18=1.09061443 B19=1.20038226 B20=1.08967507 B21=1.08947053 B22=1.08899307 B23=1.089015 B24=1.08819625 B25=1.08969941 B26=1.08991834 A1=102.70433616 A2=106.49932923 A3=101.60749058 A4=106.6769098 A5=100.34227292 A6=112.80769381 A7=110.12096968 A8=113.40181377 A9=110.30890966 A10=113.94009664 A11=113.5537494 A12=110.31550654 A13=109.84402356 A14=114.23076236 A15=110.85527913 A16=110.16116996 A17=111.13961556 A18=126.65293175 A19=113.98022752 A20=113.73177247 A21=114.60867372 A22=112.46078912 A23=111.47342276 A24=111.92413863 A25=113.00987127 D1=70.35441044 D2=-72.42806355 D3=-0.07141155 D4=-34.500912 D5=-64.85822149 D6=-73.95119409 D7=46.13555668 D8=167.45711213 D9=171.52777488 D10=-50.58681116 D11=70.36675694 D12=-171.32674703 D13=-163.24388259 D14=-177.9358506 D15=-57.78482338 D16=61.01001634 D17=179.72987741 D18=46.45560475 D19=170.34442935 D20=-161.97922129 D21=122.83479536 D22=-116.65473748 D23=121.13570678 D24=-117.88969489 1\1\GINC-COMPUTE-0-11\FOpt\RM062X\CC-pVTZ\C10H16O1\ZDANOVSKAIA\25-May- 2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\3.Camphor Opt+Vib \\0,1\C,0.018422709,-0.0111092804,0.0141091171\C,0.0105883288,-0.02613 91085,1.5658115386\C,1.5091389965,-0.0058264703,1.911858013\C,2.022995 172,1.3915002505,1.5413268356\C,2.0213206061,1.3248031052,0.0129399135 \C,1.523827274,-0.0631915787,-0.3630317026\C,2.1247139324,-0.899675980 6,0.8007703036\C,3.6532240303,-0.9159092064,0.7911868637\H,4.016660593 4,-1.5580323163,-0.0123080242\H,4.0955890981,0.0686675013,0.6414278243 \H,4.0337711803,-1.3177954788,1.7321135845\C,1.6382253773,-2.344332598 5,0.8398742535\H,0.5555129057,-2.4398844004,0.7929965867\H,2.056825315 1,-2.9078101929,0.0043844148\H,1.9754734953,-2.8242649192,1.7610362601 \C,1.8214199356,-0.4626180158,-1.7852219362\H,1.4102322742,-1.44882087 37,-2.0058333225\H,1.3845196091,0.2576993704,-2.4770467489\H,2.8957718 561,-0.4812286252,-1.971934115\O,2.3457610733,2.199132509,-0.742840512 3\H,1.3857930106,2.204249233,1.8888958862\H,3.0350629087,1.5933351164, 1.8905081762\H,1.7441136238,-0.3182304664,2.9282716024\H,-0.5054971366 ,0.8350677205,1.9876317238\H,-0.4789241569,-0.9175243074,1.9530853979\ H,-0.4885042014,-0.8805057653,-0.4037660597\H,-0.4626139585,0.87216815 32,-0.4058274219\\Version=EM64L-G09RevD.01\State=1-A\HF=-465.8858305\R MSD=6.584e-09\RMSF=1.893e-05\Dipole=-0.3356254,-0.937868,0.7283707\Qua drupole=2.2264087,-3.0083123,0.7819036,-1.9249781,1.2696082,3.7048414\ PG=C01 [X(C10H16O1)]\\@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 12 hours 45 minutes 44.3 seconds. File lengths (MBytes): RWF= 189 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 14:19:34 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-5066/567380/Gau-21349.chk" ----------------- 3.Camphor Opt+Vib ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.018330203,-0.0115510794,0.0144470813 C,0,0.0104958227,-0.0265809075,1.5661495028 C,0,1.5090464905,-0.0062682693,1.9121959772 C,0,2.022902666,1.3910584516,1.5416647998 C,0,2.0212281001,1.3243613063,0.0132778777 C,0,1.5237347679,-0.0636333777,-0.3626937384 C,0,2.1246214264,-0.9001177795,0.8011082678 C,0,3.6531315243,-0.9163510054,0.7915248279 H,0,4.0165680873,-1.5584741153,-0.01197006 H,0,4.095496592,0.0682257023,0.6417657885 H,0,4.0336786742,-1.3182372778,1.7324515487 C,0,1.6381328712,-2.3447743975,0.8402122177 H,0,0.5554203996,-2.4403261994,0.7933345509 H,0,2.056732809,-2.9082519919,0.004722379 H,0,1.9753809892,-2.8247067182,1.7613742243 C,0,1.8213274295,-0.4630598147,-1.7848839719 H,0,1.4101397682,-1.4492626726,-2.0054953583 H,0,1.3844271031,0.2572575714,-2.4767087846 H,0,2.8956793501,-0.4816704241,-1.9715961508 O,0,2.3456685673,2.19869071,-0.7425025481 H,0,1.3857005045,2.203807434,1.8892338505 H,0,3.0349704027,1.5928933174,1.8908461404 H,0,1.7440211177,-0.3186722653,2.9286095666 H,0,-0.5055896427,0.8346259215,1.9879696881 H,0,-0.4790166629,-0.9179661064,1.9534233621 H,0,-0.4885967075,-0.8809475643,-0.4034280954 H,0,-0.4627064645,0.8717263542,-0.4054894577 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5518 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5528 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5381 calculate D2E/DX2 analytically ! ! R6 R(2,24) 1.089 calculate D2E/DX2 analytically ! ! R7 R(2,25) 1.0882 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5342 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.5532 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.089 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5298 calculate D2E/DX2 analytically ! ! R12 R(4,21) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.0895 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5216 calculate D2E/DX2 analytically ! ! R15 R(5,20) 1.2004 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.5541 calculate D2E/DX2 analytically ! ! R17 R(6,16) 1.5069 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.5286 calculate D2E/DX2 analytically ! ! R19 R(7,12) 1.5249 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.0909 calculate D2E/DX2 analytically ! ! R21 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R22 R(8,11) 1.0916 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.0879 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.0912 calculate D2E/DX2 analytically ! ! R25 R(12,15) 1.0921 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.091 calculate D2E/DX2 analytically ! ! R27 R(16,18) 1.0901 calculate D2E/DX2 analytically ! ! R28 R(16,19) 1.0906 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 104.3257 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 111.9241 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 113.0099 calculate D2E/DX2 analytically ! ! A4 A(6,1,26) 109.3356 calculate D2E/DX2 analytically ! ! A5 A(6,1,27) 111.1913 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 107.0677 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 102.7043 calculate D2E/DX2 analytically ! ! A8 A(1,2,24) 112.4608 calculate D2E/DX2 analytically ! ! A9 A(1,2,25) 111.4734 calculate D2E/DX2 analytically ! ! A10 A(3,2,24) 111.3536 calculate D2E/DX2 analytically ! ! A11 A(3,2,25) 111.655 calculate D2E/DX2 analytically ! ! A12 A(24,2,25) 107.263 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 106.4993 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 102.5676 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 114.6087 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 102.6287 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 114.4828 calculate D2E/DX2 analytically ! ! A18 A(7,3,23) 114.6497 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 101.6075 calculate D2E/DX2 analytically ! ! A20 A(3,4,21) 113.9802 calculate D2E/DX2 analytically ! ! A21 A(3,4,22) 113.7318 calculate D2E/DX2 analytically ! ! A22 A(5,4,21) 110.5203 calculate D2E/DX2 analytically ! ! A23 A(5,4,22) 109.2259 calculate D2E/DX2 analytically ! ! A24 A(21,4,22) 107.6264 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 106.6769 calculate D2E/DX2 analytically ! ! A26 A(4,5,20) 126.6529 calculate D2E/DX2 analytically ! ! A27 A(6,5,20) 126.6698 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.0829 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 102.182 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 115.4406 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 100.3423 calculate D2E/DX2 analytically ! ! A32 A(5,6,16) 114.2308 calculate D2E/DX2 analytically ! ! A33 A(7,6,16) 119.1921 calculate D2E/DX2 analytically ! ! A34 A(3,7,6) 94.1696 calculate D2E/DX2 analytically ! ! A35 A(3,7,8) 114.0099 calculate D2E/DX2 analytically ! ! A36 A(3,7,12) 113.6051 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 112.8077 calculate D2E/DX2 analytically ! ! A38 A(6,7,12) 113.9401 calculate D2E/DX2 analytically ! ! A39 A(8,7,12) 108.0057 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 110.121 calculate D2E/DX2 analytically ! ! A41 A(7,8,10) 113.4018 calculate D2E/DX2 analytically ! ! A42 A(7,8,11) 110.3089 calculate D2E/DX2 analytically ! ! A43 A(9,8,10) 107.1794 calculate D2E/DX2 analytically ! ! A44 A(9,8,11) 107.5793 calculate D2E/DX2 analytically ! ! A45 A(10,8,11) 108.0333 calculate D2E/DX2 analytically ! ! A46 A(7,12,13) 113.5537 calculate D2E/DX2 analytically ! ! A47 A(7,12,14) 110.3155 calculate D2E/DX2 analytically ! ! A48 A(7,12,15) 109.844 calculate D2E/DX2 analytically ! ! A49 A(13,12,14) 107.6632 calculate D2E/DX2 analytically ! ! A50 A(13,12,15) 107.7631 calculate D2E/DX2 analytically ! ! A51 A(14,12,15) 107.4833 calculate D2E/DX2 analytically ! ! A52 A(6,16,17) 110.8553 calculate D2E/DX2 analytically ! ! A53 A(6,16,18) 110.1612 calculate D2E/DX2 analytically ! ! A54 A(6,16,19) 111.1396 calculate D2E/DX2 analytically ! ! A55 A(17,16,18) 108.5366 calculate D2E/DX2 analytically ! ! A56 A(17,16,19) 108.7367 calculate D2E/DX2 analytically ! ! A57 A(18,16,19) 107.3035 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 3.0266 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,24) 122.8348 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,25) -116.6547 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) 121.1357 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,24) -119.0561 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,25) 1.4544 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,3) -117.8897 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,24) 1.9185 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,25) 122.429 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -71.939 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 31.8724 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,16) 162.8111 calculate D2E/DX2 analytically ! ! D13 D(26,1,6,5) 168.1929 calculate D2E/DX2 analytically ! ! D14 D(26,1,6,7) -87.9958 calculate D2E/DX2 analytically ! ! D15 D(26,1,6,16) 42.9429 calculate D2E/DX2 analytically ! ! D16 D(27,1,6,5) 50.1815 calculate D2E/DX2 analytically ! ! D17 D(27,1,6,7) 153.9929 calculate D2E/DX2 analytically ! ! D18 D(27,1,6,16) -75.0684 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 70.3544 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) -37.0822 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,23) -161.9792 calculate D2E/DX2 analytically ! ! D22 D(24,2,3,4) -50.2192 calculate D2E/DX2 analytically ! ! D23 D(24,2,3,7) -157.6558 calculate D2E/DX2 analytically ! ! D24 D(24,2,3,23) 77.4472 calculate D2E/DX2 analytically ! ! D25 D(25,2,3,4) -170.0905 calculate D2E/DX2 analytically ! ! D26 D(25,2,3,7) 82.4729 calculate D2E/DX2 analytically ! ! D27 D(25,2,3,23) -42.4241 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -72.4281 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,21) 46.4556 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,22) 170.3444 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,5) 34.9651 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,21) 153.8487 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,22) -82.2624 calculate D2E/DX2 analytically ! ! D34 D(23,3,4,5) 159.8312 calculate D2E/DX2 analytically ! ! D35 D(23,3,4,21) -81.2851 calculate D2E/DX2 analytically ! ! D36 D(23,3,4,22) 42.6037 calculate D2E/DX2 analytically ! ! D37 D(2,3,7,6) 55.3198 calculate D2E/DX2 analytically ! ! D38 D(2,3,7,8) 172.5751 calculate D2E/DX2 analytically ! ! D39 D(2,3,7,12) -63.096 calculate D2E/DX2 analytically ! ! D40 D(4,3,7,6) -55.0537 calculate D2E/DX2 analytically ! ! D41 D(4,3,7,8) 62.2016 calculate D2E/DX2 analytically ! ! D42 D(4,3,7,12) -173.4695 calculate D2E/DX2 analytically ! ! D43 D(23,3,7,6) -179.8102 calculate D2E/DX2 analytically ! ! D44 D(23,3,7,8) -62.5549 calculate D2E/DX2 analytically ! ! D45 D(23,3,7,12) 61.774 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) -0.0714 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,20) 179.7299 calculate D2E/DX2 analytically ! ! D48 D(21,4,5,6) -121.3969 calculate D2E/DX2 analytically ! ! D49 D(21,4,5,20) 58.4044 calculate D2E/DX2 analytically ! ! D50 D(22,4,5,6) 120.3769 calculate D2E/DX2 analytically ! ! D51 D(22,4,5,20) -59.8218 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,1) 70.7252 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,7) -34.5009 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,16) -163.2439 calculate D2E/DX2 analytically ! ! D55 D(20,5,6,1) -109.0761 calculate D2E/DX2 analytically ! ! D56 D(20,5,6,7) 145.6978 calculate D2E/DX2 analytically ! ! D57 D(20,5,6,16) 16.9549 calculate D2E/DX2 analytically ! ! D58 D(1,6,7,3) -52.5636 calculate D2E/DX2 analytically ! ! D59 D(1,6,7,8) -170.8081 calculate D2E/DX2 analytically ! ! D60 D(1,6,7,12) 65.5779 calculate D2E/DX2 analytically ! ! D61 D(5,6,7,3) 53.3863 calculate D2E/DX2 analytically ! ! D62 D(5,6,7,8) -64.8582 calculate D2E/DX2 analytically ! ! D63 D(5,6,7,12) 171.5278 calculate D2E/DX2 analytically ! ! D64 D(16,6,7,3) 178.826 calculate D2E/DX2 analytically ! ! D65 D(16,6,7,8) 60.5815 calculate D2E/DX2 analytically ! ! D66 D(16,6,7,12) -63.0325 calculate D2E/DX2 analytically ! ! D67 D(1,6,16,17) -58.6622 calculate D2E/DX2 analytically ! ! D68 D(1,6,16,18) 61.4889 calculate D2E/DX2 analytically ! ! D69 D(1,6,16,19) -179.7163 calculate D2E/DX2 analytically ! ! D70 D(5,6,16,17) -177.9359 calculate D2E/DX2 analytically ! ! D71 D(5,6,16,18) -57.7848 calculate D2E/DX2 analytically ! ! D72 D(5,6,16,19) 61.01 calculate D2E/DX2 analytically ! ! D73 D(7,6,16,17) 63.5767 calculate D2E/DX2 analytically ! ! D74 D(7,6,16,18) -176.2723 calculate D2E/DX2 analytically ! ! D75 D(7,6,16,19) -57.4774 calculate D2E/DX2 analytically ! ! D76 D(3,7,8,9) -179.8334 calculate D2E/DX2 analytically ! ! D77 D(3,7,8,10) -59.7467 calculate D2E/DX2 analytically ! ! D78 D(3,7,8,11) 61.5749 calculate D2E/DX2 analytically ! ! D79 D(6,7,8,9) -73.9512 calculate D2E/DX2 analytically ! ! D80 D(6,7,8,10) 46.1356 calculate D2E/DX2 analytically ! ! D81 D(6,7,8,11) 167.4571 calculate D2E/DX2 analytically ! ! D82 D(12,7,8,9) 52.8865 calculate D2E/DX2 analytically ! ! D83 D(12,7,8,10) 172.9732 calculate D2E/DX2 analytically ! ! D84 D(12,7,8,11) -65.7052 calculate D2E/DX2 analytically ! ! D85 D(3,7,12,13) 55.723 calculate D2E/DX2 analytically ! ! D86 D(3,7,12,14) 176.6766 calculate D2E/DX2 analytically ! ! D87 D(3,7,12,15) -65.0169 calculate D2E/DX2 analytically ! ! D88 D(6,7,12,13) -50.5868 calculate D2E/DX2 analytically ! ! D89 D(6,7,12,14) 70.3668 calculate D2E/DX2 analytically ! ! D90 D(6,7,12,15) -171.3267 calculate D2E/DX2 analytically ! ! D91 D(8,7,12,13) -176.7632 calculate D2E/DX2 analytically ! ! D92 D(8,7,12,14) -55.8096 calculate D2E/DX2 analytically ! ! D93 D(8,7,12,15) 62.4968 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 0.018330 -0.011551 0.014447 2 6 0 0.010496 -0.026581 1.566150 3 6 0 1.509046 -0.006268 1.912196 4 6 0 2.022903 1.391058 1.541665 5 6 0 2.021228 1.324361 0.013278 6 6 0 1.523735 -0.063633 -0.362694 7 6 0 2.124621 -0.900118 0.801108 8 6 0 3.653132 -0.916351 0.791525 9 1 0 4.016568 -1.558474 -0.011970 10 1 0 4.095497 0.068226 0.641766 11 1 0 4.033679 -1.318237 1.732452 12 6 0 1.638133 -2.344774 0.840212 13 1 0 0.555420 -2.440326 0.793335 14 1 0 2.056733 -2.908252 0.004722 15 1 0 1.975381 -2.824707 1.761374 16 6 0 1.821327 -0.463060 -1.784884 17 1 0 1.410140 -1.449263 -2.005495 18 1 0 1.384427 0.257258 -2.476709 19 1 0 2.895679 -0.481670 -1.971596 20 8 0 2.345669 2.198691 -0.742503 21 1 0 1.385701 2.203807 1.889234 22 1 0 3.034970 1.592893 1.890846 23 1 0 1.744021 -0.318672 2.928610 24 1 0 -0.505590 0.834626 1.987970 25 1 0 -0.479017 -0.917966 1.953423 26 1 0 -0.488597 -0.880948 -0.403428 27 1 0 -0.462706 0.871726 -0.405489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551795 0.000000 3 C 2.413237 1.538121 0.000000 4 C 2.884097 2.461723 1.534231 0.000000 5 C 2.407543 2.877412 2.374615 1.529842 0.000000 6 C 1.552801 2.451877 2.275660 2.447831 1.521638 7 C 2.417612 2.412029 1.553195 2.410033 2.362133 8 C 3.825479 3.828907 2.584812 2.923097 2.879161 9 H 4.287141 4.570096 3.521281 3.884357 3.506103 10 H 4.125916 4.189356 2.882580 2.618272 2.505088 11 H 4.558727 4.228715 2.850849 3.379335 3.740166 12 C 2.957969 2.924074 2.575737 3.820541 3.780627 13 H 2.606546 2.592364 2.843570 4.170493 4.114602 14 H 3.542041 3.863828 3.515669 4.565896 4.232771 15 H 3.846511 3.424674 2.860736 4.221754 4.502522 16 C 2.586939 3.833934 3.738259 3.813701 2.543270 17 H 2.843293 4.091415 4.176161 4.585330 3.484518 18 H 2.853828 4.279364 4.398575 4.223799 2.782851 19 H 3.527679 4.587705 4.151217 4.075764 2.822435 20 O 3.297673 3.966704 3.550944 2.444150 1.200382 21 H 3.208168 2.640114 2.213634 1.089675 2.167148 22 H 3.898106 3.446095 2.210479 1.089471 2.150592 23 H 3.400688 2.224123 1.088993 2.219137 3.357910 24 H 2.210271 1.089015 2.184400 2.627181 3.244080 25 H 2.197401 1.088196 2.187530 3.429394 3.878585 26 H 1.089699 2.204149 3.180842 3.905512 3.366935 27 H 1.089918 2.217710 3.167073 3.199901 2.559331 6 7 8 9 10 6 C 0.000000 7 C 1.554093 0.000000 8 C 2.567816 1.528626 0.000000 9 H 2.927759 2.161942 1.090877 0.000000 10 H 2.764106 2.201688 1.089727 1.754922 0.000000 11 H 3.501926 2.164884 1.091637 1.760969 1.765134 12 C 2.581409 1.524871 2.470422 2.646023 3.449723 13 H 2.814730 2.198794 3.452292 3.661383 4.341422 14 H 2.917351 2.161352 2.671183 2.379734 3.663578 15 H 3.512716 2.156021 2.719793 2.985723 3.757322 16 C 1.506893 2.640144 3.193566 3.026919 3.367898 17 H 2.152131 2.947723 3.624683 3.283221 4.064714 18 H 2.142764 3.554081 4.147979 4.037324 4.136486 19 H 2.155355 2.908181 2.897847 2.501206 2.927731 20 O 2.436789 3.469036 3.710281 4.176347 3.084960 21 H 3.198675 3.371109 4.010187 4.968984 3.668771 22 H 3.179050 2.869036 2.808369 3.809903 2.238198 23 H 3.308512 2.238124 2.927295 3.917727 3.302844 24 H 3.232746 3.366896 4.668229 5.493323 4.854856 25 H 3.178883 2.847293 4.292396 4.948061 4.859958 26 H 2.172358 2.877531 4.310810 4.572613 4.796590 27 H 2.196060 3.359996 4.644371 5.111226 4.745479 11 12 13 14 15 11 H 0.000000 12 C 2.754725 0.000000 13 H 3.773500 1.087931 0.000000 14 H 3.069448 1.091227 1.759205 0.000000 15 H 2.550858 1.092067 1.761005 1.760518 0.000000 16 C 4.242343 3.235049 3.487021 3.039255 4.263456 17 H 4.568629 2.991985 3.089693 2.566653 4.049772 18 H 5.217063 4.223376 4.319421 4.077983 5.273431 19 H 3.964197 3.599840 4.118008 3.240056 4.502426 20 O 4.619909 4.862990 5.204254 5.169400 5.625036 21 H 4.409214 4.674801 4.843381 5.489519 5.064585 22 H 3.081751 4.308157 4.859996 4.977421 4.544742 23 H 2.769920 2.911650 3.236292 3.918269 2.774198 24 H 5.030414 4.002684 3.643927 4.950546 4.426881 25 H 4.535798 2.785201 2.175648 3.766789 3.113938 26 H 5.020376 2.865730 2.225730 3.279520 3.812579 27 H 5.439137 4.038710 3.666532 4.561149 4.929826 16 17 18 19 20 16 C 0.000000 17 H 1.091027 0.000000 18 H 1.090120 1.770569 0.000000 19 H 1.090614 1.773193 1.756427 0.000000 20 O 2.906271 3.972144 2.774999 2.999586 0.000000 21 H 4.560822 5.339891 4.780221 4.939417 2.801357 22 H 4.383020 5.203486 4.856311 4.386534 2.788665 23 H 4.716338 5.072978 5.447795 5.036358 4.491788 24 H 4.618761 4.983365 4.882507 5.383254 4.176820 25 H 4.412875 4.418623 4.947691 5.194680 4.996040 26 H 2.723747 2.548490 3.016989 3.751253 4.199072 27 H 2.983487 3.384459 2.842433 3.945013 3.124321 21 22 23 24 25 21 H 0.000000 22 H 1.758781 0.000000 23 H 2.751654 2.529345 0.000000 24 H 2.336961 3.622150 2.697341 0.000000 25 H 3.636861 4.319310 2.500408 1.753134 0.000000 26 H 4.276097 4.878433 4.050088 2.943173 2.357162 27 H 3.233698 4.245819 4.171680 2.394131 2.961036 26 27 26 H 0.000000 27 H 1.752866 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032454 0.611523 -1.623885 2 6 0 -0.627669 1.770821 -0.831210 3 6 0 -0.609583 1.245523 0.614317 4 6 0 0.857388 1.256186 1.063477 5 6 0 1.432997 0.086630 0.262708 6 6 0 0.286710 -0.487573 -0.556865 7 6 0 -0.896361 -0.269430 0.426987 8 6 0 -0.760442 -1.091334 1.708665 9 1 0 -0.971803 -2.141964 1.504909 10 1 0 0.234579 -1.042972 2.150366 11 1 0 -1.478923 -0.749401 2.456019 12 6 0 -2.265571 -0.561536 -0.177306 13 1 0 -2.436310 -0.062380 -1.128771 14 1 0 -2.387213 -1.633778 -0.339405 15 1 0 -3.050549 -0.242757 0.511751 16 6 0 0.545970 -1.869167 -1.099738 17 1 0 -0.293392 -2.211823 -1.706698 18 1 0 1.443304 -1.867357 -1.718728 19 1 0 0.709894 -2.584428 -0.292910 20 8 0 2.569232 -0.300309 0.275580 21 1 0 1.386517 2.178734 0.826157 22 1 0 0.991641 1.063174 2.127276 23 1 0 -1.292532 1.756758 1.291166 24 1 0 -0.074008 2.704298 -0.920850 25 1 0 -1.641795 1.962453 -1.176169 26 1 0 -0.628376 0.218657 -2.396157 27 1 0 0.959752 0.905400 -2.115491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4597776 1.1965289 1.1070956 Standard basis: CC-pVTZ (5D, 7F) There are 625 symmetry adapted cartesian basis functions of A symmetry. There are 554 symmetry adapted basis functions of A symmetry. 554 basis functions, 844 primitive gaussians, 625 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 690.3205372597 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 554 RedAO= T EigKep= 8.56D-05 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/scratch/webmo-5066/567380/Gau-21349.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) = -465.885830546 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 554 NOA= 42 NOB= 42 NVA= 512 NVB= 512 **** Warning!!: The largest alpha MO coefficient is 0.13654440D+02 PrsmSu: requested number of processors reduced to: 3 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 4 centers at a time, making 7 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. 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=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.56D-14 1.19D-09 XBig12= 5.49D+01 1.23D+00. AX will form 20 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 81 vectors produced by pass 1 Test12= 2.56D-14 1.19D-09 XBig12= 5.05D+00 3.50D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 81 vectors produced by pass 2 Test12= 2.56D-14 1.19D-09 XBig12= 9.79D-02 4.52D-02. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 81 vectors produced by pass 3 Test12= 2.56D-14 1.19D-09 XBig12= 9.39D-04 3.75D-03. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 81 vectors produced by pass 4 Test12= 2.56D-14 1.19D-09 XBig12= 5.62D-06 2.52D-04. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 81 vectors produced by pass 5 Test12= 2.56D-14 1.19D-09 XBig12= 2.98D-08 1.19D-05. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 43 vectors produced by pass 6 Test12= 2.56D-14 1.19D-09 XBig12= 1.37D-10 7.95D-07. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 7 vectors produced by pass 7 Test12= 2.56D-14 1.19D-09 XBig12= 5.33D-13 5.25D-08. 3 vectors produced by pass 8 Test12= 2.56D-14 1.19D-09 XBig12= 2.74D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 542 with 84 vectors. Isotropic polarizability for W= 0.000000 107.82 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.61345 -10.62028 -10.55610 -10.54915 -10.54785 Alpha occ. eigenvalues -- -10.54325 -10.53994 -10.53927 -10.53095 -10.53069 Alpha occ. eigenvalues -- -10.52576 -1.16824 -0.99940 -0.87267 -0.86573 Alpha occ. eigenvalues -- -0.83720 -0.77900 -0.76080 -0.73107 -0.67183 Alpha occ. eigenvalues -- -0.62273 -0.58077 -0.56373 -0.56066 -0.54691 Alpha occ. eigenvalues -- -0.52122 -0.49705 -0.48514 -0.47625 -0.47094 Alpha occ. eigenvalues -- -0.46394 -0.45426 -0.44922 -0.44060 -0.42817 Alpha occ. eigenvalues -- -0.40968 -0.40693 -0.39398 -0.38127 -0.37297 Alpha occ. eigenvalues -- -0.35551 -0.30213 Alpha virt. eigenvalues -- 0.02885 0.05580 0.08142 0.08728 0.08848 Alpha virt. eigenvalues -- 0.10573 0.11430 0.12474 0.13057 0.14102 Alpha virt. eigenvalues -- 0.14482 0.14738 0.15665 0.17045 0.17266 Alpha virt. eigenvalues -- 0.17897 0.18576 0.19417 0.20077 0.20825 Alpha virt. eigenvalues -- 0.21145 0.22984 0.23425 0.24519 0.25583 Alpha virt. eigenvalues -- 0.26486 0.27160 0.28506 0.28854 0.30252 Alpha virt. eigenvalues -- 0.31716 0.34001 0.34339 0.35874 0.36025 Alpha virt. eigenvalues -- 0.37780 0.38913 0.39454 0.40520 0.42035 Alpha virt. eigenvalues -- 0.43110 0.43912 0.44582 0.45291 0.46118 Alpha virt. eigenvalues -- 0.46196 0.46857 0.47433 0.47762 0.49007 Alpha virt. eigenvalues -- 0.49251 0.49566 0.49871 0.50391 0.50461 Alpha virt. eigenvalues -- 0.50991 0.51259 0.51791 0.51980 0.52350 Alpha virt. eigenvalues -- 0.53196 0.53817 0.54920 0.55183 0.55480 Alpha virt. eigenvalues -- 0.56036 0.56612 0.57759 0.58749 0.60375 Alpha virt. eigenvalues -- 0.61029 0.63377 0.65400 0.65552 0.66893 Alpha virt. eigenvalues -- 0.67683 0.70015 0.72188 0.74337 0.76291 Alpha virt. eigenvalues -- 0.78311 0.78993 0.79808 0.81578 0.83206 Alpha virt. eigenvalues -- 0.84733 0.85579 0.86393 0.87791 0.88648 Alpha virt. eigenvalues -- 0.90894 0.92590 0.93679 0.94504 0.95346 Alpha virt. eigenvalues -- 0.96686 0.97005 0.97596 0.98654 0.99959 Alpha virt. eigenvalues -- 1.00882 1.02030 1.03234 1.03388 1.04188 Alpha virt. eigenvalues -- 1.04862 1.05667 1.06981 1.07481 1.09443 Alpha virt. eigenvalues -- 1.09899 1.10019 1.11344 1.11922 1.12340 Alpha virt. eigenvalues -- 1.13463 1.14564 1.14959 1.16558 1.17116 Alpha virt. eigenvalues -- 1.17176 1.18568 1.19109 1.19734 1.20460 Alpha virt. eigenvalues -- 1.22652 1.24283 1.24994 1.25507 1.26167 Alpha virt. eigenvalues -- 1.26276 1.27085 1.28987 1.29008 1.30477 Alpha virt. eigenvalues -- 1.30937 1.31893 1.33228 1.33382 1.34093 Alpha virt. eigenvalues -- 1.34561 1.36748 1.36971 1.37818 1.38222 Alpha virt. eigenvalues -- 1.39179 1.40316 1.41723 1.42322 1.43243 Alpha virt. eigenvalues -- 1.44574 1.45925 1.46047 1.47092 1.48026 Alpha virt. eigenvalues -- 1.49359 1.50800 1.51587 1.52179 1.53599 Alpha virt. eigenvalues -- 1.54702 1.55035 1.55860 1.57240 1.58558 Alpha virt. eigenvalues -- 1.59817 1.60934 1.61820 1.62439 1.63546 Alpha virt. eigenvalues -- 1.65962 1.67148 1.67411 1.69701 1.71027 Alpha virt. eigenvalues -- 1.71762 1.72366 1.73919 1.77316 1.78012 Alpha virt. eigenvalues -- 1.83051 1.83992 1.85816 1.87920 1.90533 Alpha virt. eigenvalues -- 1.92871 1.97905 2.01772 2.08812 2.19212 Alpha virt. eigenvalues -- 2.21513 2.23908 2.27443 2.28163 2.29602 Alpha virt. eigenvalues -- 2.31148 2.34557 2.37996 2.38893 2.40063 Alpha virt. eigenvalues -- 2.41848 2.43691 2.44952 2.46688 2.47622 Alpha virt. eigenvalues -- 2.49037 2.51122 2.51469 2.53202 2.53843 Alpha virt. eigenvalues -- 2.54914 2.55739 2.57621 2.58106 2.59343 Alpha virt. eigenvalues -- 2.60559 2.61478 2.62154 2.63134 2.64921 Alpha virt. eigenvalues -- 2.65697 2.66738 2.68726 2.70161 2.70999 Alpha virt. eigenvalues -- 2.71113 2.73344 2.73896 2.74391 2.76433 Alpha virt. eigenvalues -- 2.77759 2.78430 2.79149 2.80218 2.82142 Alpha virt. eigenvalues -- 2.82622 2.83790 2.85224 2.85606 2.85882 Alpha virt. eigenvalues -- 2.87706 2.88032 2.90282 2.91236 2.91865 Alpha virt. eigenvalues -- 2.92789 2.94386 2.95398 2.96957 2.97853 Alpha virt. eigenvalues -- 2.98973 2.99513 3.00164 3.00806 3.02119 Alpha virt. eigenvalues -- 3.03006 3.03942 3.04666 3.05771 3.06034 Alpha virt. eigenvalues -- 3.06723 3.07140 3.08877 3.09119 3.09861 Alpha virt. eigenvalues -- 3.10610 3.11983 3.13059 3.13314 3.13511 Alpha virt. eigenvalues -- 3.15096 3.15750 3.16222 3.17385 3.18585 Alpha virt. eigenvalues -- 3.19214 3.20848 3.21212 3.21555 3.22431 Alpha virt. eigenvalues -- 3.23329 3.23617 3.24638 3.26795 3.28239 Alpha virt. eigenvalues -- 3.29803 3.31354 3.31418 3.32396 3.34218 Alpha virt. eigenvalues -- 3.34866 3.36389 3.36800 3.37419 3.37959 Alpha virt. eigenvalues -- 3.38305 3.39600 3.41416 3.41711 3.42481 Alpha virt. eigenvalues -- 3.43077 3.44796 3.45347 3.47087 3.47478 Alpha virt. eigenvalues -- 3.48069 3.49257 3.49981 3.50197 3.52533 Alpha virt. eigenvalues -- 3.53025 3.53992 3.55176 3.55723 3.56547 Alpha virt. eigenvalues -- 3.57423 3.57800 3.59917 3.60342 3.61139 Alpha virt. eigenvalues -- 3.61778 3.62800 3.63371 3.64331 3.65389 Alpha virt. eigenvalues -- 3.66413 3.68482 3.69611 3.70383 3.72035 Alpha virt. eigenvalues -- 3.72520 3.74283 3.74549 3.74988 3.76124 Alpha virt. eigenvalues -- 3.76746 3.77672 3.78679 3.80463 3.80725 Alpha virt. eigenvalues -- 3.81454 3.82485 3.83179 3.85174 3.85718 Alpha virt. eigenvalues -- 3.88015 3.88374 3.90186 3.91173 3.92001 Alpha virt. eigenvalues -- 3.93905 3.94356 3.95859 3.96628 3.97214 Alpha virt. eigenvalues -- 3.97803 3.99715 4.00710 4.02182 4.04806 Alpha virt. eigenvalues -- 4.05242 4.05821 4.06626 4.07420 4.07781 Alpha virt. eigenvalues -- 4.08500 4.09663 4.10312 4.11056 4.11415 Alpha virt. eigenvalues -- 4.12384 4.12695 4.13333 4.13745 4.15462 Alpha virt. eigenvalues -- 4.16680 4.17980 4.18797 4.19540 4.21398 Alpha virt. eigenvalues -- 4.21928 4.22931 4.23695 4.24142 4.25303 Alpha virt. eigenvalues -- 4.27082 4.27439 4.28004 4.28466 4.28926 Alpha virt. eigenvalues -- 4.32001 4.32756 4.33523 4.33748 4.34503 Alpha virt. eigenvalues -- 4.37763 4.38139 4.39536 4.40749 4.42362 Alpha virt. eigenvalues -- 4.42788 4.44101 4.46123 4.47857 4.48021 Alpha virt. eigenvalues -- 4.51768 4.53223 4.55852 4.59307 4.59731 Alpha virt. eigenvalues -- 4.60728 4.63907 4.64094 4.64978 4.66353 Alpha virt. eigenvalues -- 4.68082 4.70750 4.71047 4.73603 4.73754 Alpha virt. eigenvalues -- 4.76219 4.78449 4.80427 4.81476 4.81892 Alpha virt. eigenvalues -- 4.82806 4.84542 4.86780 4.87694 4.89374 Alpha virt. eigenvalues -- 4.91585 4.93321 4.93871 4.94414 4.95135 Alpha virt. eigenvalues -- 4.96818 4.99020 5.00212 5.01033 5.03427 Alpha virt. eigenvalues -- 5.04100 5.04896 5.06974 5.07131 5.08549 Alpha virt. eigenvalues -- 5.09362 5.11180 5.12620 5.14676 5.15514 Alpha virt. eigenvalues -- 5.16671 5.18729 5.19428 5.19870 5.21808 Alpha virt. eigenvalues -- 5.22585 5.23505 5.23721 5.24511 5.25628 Alpha virt. eigenvalues -- 5.27349 5.27836 5.29979 5.31277 5.32651 Alpha virt. eigenvalues -- 5.34247 5.35221 5.35697 5.36311 5.40590 Alpha virt. eigenvalues -- 5.41859 5.43491 5.45228 5.47034 5.51288 Alpha virt. eigenvalues -- 5.52603 5.52827 5.56467 5.63986 5.65682 Alpha virt. eigenvalues -- 5.70052 5.73485 5.77464 5.82689 5.84575 Alpha virt. eigenvalues -- 5.88024 5.89796 5.90675 5.91566 5.92779 Alpha virt. eigenvalues -- 6.00113 6.02712 6.07646 6.33979 6.39125 Alpha virt. eigenvalues -- 6.43749 6.54136 6.70090 6.90488 7.06626 Alpha virt. eigenvalues -- 7.07903 10.21248 11.31012 12.16763 12.28114 Alpha virt. eigenvalues -- 12.51670 12.96796 13.49616 13.75214 13.85909 Alpha virt. eigenvalues -- 14.09583 14.13636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245704 0.282356 -0.045219 0.006165 -0.053287 0.307495 2 C 0.282356 5.153984 0.282254 -0.044557 0.012598 -0.055816 3 C -0.045219 0.282254 5.406579 0.193862 -0.087284 -0.050548 4 C 0.006165 -0.044557 0.193862 5.415368 0.382695 -0.257679 5 C -0.053287 0.012598 -0.087284 0.382695 4.889936 0.063731 6 C 0.307495 -0.055816 -0.050548 -0.257679 0.063731 5.886823 7 C -0.061819 -0.063277 0.305995 -0.028062 -0.031778 0.248350 8 C 0.009926 0.006962 -0.063099 0.007832 -0.011878 -0.068561 9 H 0.000135 -0.000662 0.010669 -0.000631 -0.001717 -0.006992 10 H 0.000652 -0.000420 -0.007454 0.000644 0.006137 -0.005880 11 H -0.000728 0.000530 -0.009748 -0.000919 0.000545 0.009630 12 C -0.005495 -0.004176 -0.056742 0.001955 0.002486 -0.049340 13 H 0.002623 0.001076 -0.008105 -0.000220 0.000346 -0.007854 14 H -0.000671 0.000034 0.010072 -0.000695 -0.000035 -0.007771 15 H 0.000018 -0.000948 -0.009304 0.000798 -0.000392 0.009702 16 C -0.068265 0.008706 0.002846 0.016953 -0.038980 0.251368 17 H -0.011101 0.000524 -0.000120 -0.000374 0.011042 -0.045028 18 H -0.007927 0.000238 -0.001485 0.001632 -0.007952 -0.033183 19 H 0.009790 -0.000710 0.000467 0.000383 -0.005462 -0.036169 20 O 0.003611 -0.002175 0.013440 -0.096780 0.730857 -0.146576 21 H -0.002678 -0.006270 -0.038243 0.391746 -0.034299 0.012329 22 H -0.000495 0.006281 -0.028091 0.385316 -0.031190 0.014888 23 H 0.004431 -0.025266 0.366499 -0.019518 0.004897 0.015096 24 H -0.041082 0.420939 -0.048629 -0.005439 -0.000671 0.004512 25 H -0.042463 0.421584 -0.042822 0.008745 -0.001344 0.006944 26 H 0.418879 -0.040732 0.011716 -0.004055 0.006261 -0.047752 27 H 0.405587 -0.033482 0.003248 0.002274 0.001337 -0.055395 7 8 9 10 11 12 1 C -0.061819 0.009926 0.000135 0.000652 -0.000728 -0.005495 2 C -0.063277 0.006962 -0.000662 -0.000420 0.000530 -0.004176 3 C 0.305995 -0.063099 0.010669 -0.007454 -0.009748 -0.056742 4 C -0.028062 0.007832 -0.000631 0.000644 -0.000919 0.001955 5 C -0.031778 -0.011878 -0.001717 0.006137 0.000545 0.002486 6 C 0.248350 -0.068561 -0.006992 -0.005880 0.009630 -0.049340 7 C 5.309018 0.313545 -0.032498 -0.040300 -0.035639 0.290846 8 C 0.313545 5.117194 0.404262 0.412536 0.402973 -0.085553 9 H -0.032498 0.404262 0.546791 -0.030863 -0.028761 -0.011605 10 H -0.040300 0.412536 -0.030863 0.546699 -0.029539 0.008710 11 H -0.035639 0.402973 -0.028761 -0.029539 0.541553 -0.006738 12 C 0.290846 -0.085553 -0.011605 0.008710 -0.006738 5.139503 13 H -0.041844 0.008695 0.000166 -0.000343 -0.000102 0.417241 14 H -0.035027 -0.011841 0.002813 0.000126 -0.000401 0.405514 15 H -0.033372 -0.006518 -0.000509 -0.000125 0.002451 0.400976 16 C -0.060118 -0.000988 0.000091 -0.001491 -0.000092 -0.003829 17 H -0.008856 -0.000790 0.000212 0.000047 -0.000086 0.001838 18 H 0.010950 -0.000178 -0.000117 -0.000160 0.000042 -0.000456 19 H -0.009113 0.002970 -0.000569 0.000210 -0.000023 -0.001115 20 O 0.007526 -0.000647 -0.000004 0.001085 0.000010 -0.000389 21 H 0.008163 -0.000056 0.000031 0.000470 -0.000083 -0.000132 22 H -0.006252 -0.001938 0.000332 -0.004509 0.000391 0.000130 23 H -0.036935 -0.002671 -0.000313 -0.000316 0.002772 -0.003642 24 H 0.009704 -0.000237 0.000026 -0.000005 -0.000012 0.000025 25 H -0.004187 -0.000192 0.000008 0.000009 -0.000029 -0.002368 26 H -0.006146 -0.000410 0.000013 -0.000009 0.000007 -0.000161 27 H 0.012859 -0.000279 -0.000004 -0.000035 0.000029 -0.000151 13 14 15 16 17 18 1 C 0.002623 -0.000671 0.000018 -0.068265 -0.011101 -0.007927 2 C 0.001076 0.000034 -0.000948 0.008706 0.000524 0.000238 3 C -0.008105 0.010072 -0.009304 0.002846 -0.000120 -0.001485 4 C -0.000220 -0.000695 0.000798 0.016953 -0.000374 0.001632 5 C 0.000346 -0.000035 -0.000392 -0.038980 0.011042 -0.007952 6 C -0.007854 -0.007771 0.009702 0.251368 -0.045028 -0.033183 7 C -0.041844 -0.035027 -0.033372 -0.060118 -0.008856 0.010950 8 C 0.008695 -0.011841 -0.006518 -0.000988 -0.000790 -0.000178 9 H 0.000166 0.002813 -0.000509 0.000091 0.000212 -0.000117 10 H -0.000343 0.000126 -0.000125 -0.001491 0.000047 -0.000160 11 H -0.000102 -0.000401 0.002451 -0.000092 -0.000086 0.000042 12 C 0.417241 0.405514 0.400976 -0.003829 0.001838 -0.000456 13 H 0.557008 -0.032914 -0.029131 -0.000606 0.000135 -0.000067 14 H -0.032914 0.545913 -0.027953 0.000897 -0.000292 -0.000140 15 H -0.029131 -0.027953 0.537827 -0.000102 -0.000037 0.000043 16 C -0.000606 0.000897 -0.000102 5.044789 0.415885 0.402728 17 H 0.000135 -0.000292 -0.000037 0.415885 0.560040 -0.028300 18 H -0.000067 -0.000140 0.000043 0.402728 -0.028300 0.519819 19 H 0.000035 0.000269 -0.000080 0.403022 -0.032473 -0.024770 20 O 0.000000 -0.000006 0.000006 0.008456 0.000055 0.009042 21 H -0.000029 0.000026 -0.000007 -0.000393 0.000020 -0.000067 22 H 0.000003 0.000016 -0.000076 -0.000831 0.000031 -0.000054 23 H -0.000099 -0.000340 0.003125 0.000038 -0.000012 0.000044 24 H 0.000253 0.000039 -0.000079 -0.000268 -0.000001 -0.000029 25 H -0.003343 0.000196 0.000568 -0.000272 -0.000079 0.000002 26 H -0.002376 0.000466 -0.000081 -0.009434 0.002779 -0.001202 27 H 0.000167 -0.000058 0.000051 -0.000974 -0.000150 0.002991 19 20 21 22 23 24 1 C 0.009790 0.003611 -0.002678 -0.000495 0.004431 -0.041082 2 C -0.000710 -0.002175 -0.006270 0.006281 -0.025266 0.420939 3 C 0.000467 0.013440 -0.038243 -0.028091 0.366499 -0.048629 4 C 0.000383 -0.096780 0.391746 0.385316 -0.019518 -0.005439 5 C -0.005462 0.730857 -0.034299 -0.031190 0.004897 -0.000671 6 C -0.036169 -0.146576 0.012329 0.014888 0.015096 0.004512 7 C -0.009113 0.007526 0.008163 -0.006252 -0.036935 0.009704 8 C 0.002970 -0.000647 -0.000056 -0.001938 -0.002671 -0.000237 9 H -0.000569 -0.000004 0.000031 0.000332 -0.000313 0.000026 10 H 0.000210 0.001085 0.000470 -0.004509 -0.000316 -0.000005 11 H -0.000023 0.000010 -0.000083 0.000391 0.002772 -0.000012 12 C -0.001115 -0.000389 -0.000132 0.000130 -0.003642 0.000025 13 H 0.000035 0.000000 -0.000029 0.000003 -0.000099 0.000253 14 H 0.000269 -0.000006 0.000026 0.000016 -0.000340 0.000039 15 H -0.000080 0.000006 -0.000007 -0.000076 0.003125 -0.000079 16 C 0.403022 0.008456 -0.000393 -0.000831 0.000038 -0.000268 17 H -0.032473 0.000055 0.000020 0.000031 -0.000012 -0.000001 18 H -0.024770 0.009042 -0.000067 -0.000054 0.000044 -0.000029 19 H 0.546224 0.002415 -0.000019 -0.000062 -0.000015 0.000029 20 O 0.002415 7.772572 0.002826 0.002438 -0.000176 -0.000062 21 H -0.000019 0.002826 0.510809 -0.014275 -0.000752 0.003367 22 H -0.000062 0.002438 -0.014275 0.515897 -0.005764 0.000140 23 H -0.000015 -0.000176 -0.000752 -0.005764 0.558029 -0.000526 24 H 0.000029 -0.000062 0.003367 0.000140 -0.000526 0.544825 25 H 0.000030 0.000006 0.000047 -0.000306 -0.004468 -0.027210 26 H -0.000025 -0.000317 0.000292 0.000071 -0.000507 0.003617 27 H -0.000396 0.002815 -0.000707 0.000010 -0.000029 -0.008665 25 26 27 1 C -0.042463 0.418879 0.405587 2 C 0.421584 -0.040732 -0.033482 3 C -0.042822 0.011716 0.003248 4 C 0.008745 -0.004055 0.002274 5 C -0.001344 0.006261 0.001337 6 C 0.006944 -0.047752 -0.055395 7 C -0.004187 -0.006146 0.012859 8 C -0.000192 -0.000410 -0.000279 9 H 0.000008 0.000013 -0.000004 10 H 0.000009 -0.000009 -0.000035 11 H -0.000029 0.000007 0.000029 12 C -0.002368 -0.000161 -0.000151 13 H -0.003343 -0.002376 0.000167 14 H 0.000196 0.000466 -0.000058 15 H 0.000568 -0.000081 0.000051 16 C -0.000272 -0.009434 -0.000974 17 H -0.000079 0.002779 -0.000150 18 H 0.000002 -0.001202 0.002991 19 H 0.000030 -0.000025 -0.000396 20 O 0.000006 -0.000317 0.002815 21 H 0.000047 0.000292 -0.000707 22 H -0.000306 0.000071 0.000010 23 H -0.004468 -0.000507 -0.000029 24 H -0.027210 0.003617 -0.008665 25 H 0.547947 -0.012131 0.003683 26 H -0.012131 0.543945 -0.026874 27 H 0.003683 -0.026874 0.528061 Mulliken charges: 1 1 C -0.356143 2 C -0.319576 3 C -0.110752 4 C -0.357440 5 C 0.193402 6 C 0.043676 7 C 0.018266 8 C -0.431059 9 H 0.149697 10 H 0.144124 11 H 0.151967 12 C -0.437334 13 H 0.139282 14 H 0.151765 15 H 0.153149 16 C -0.369136 17 H 0.135090 18 H 0.158556 19 H 0.145153 20 O -0.310029 21 H 0.167885 22 H 0.167900 23 H 0.146418 24 H 0.145441 25 H 0.151446 26 H 0.164166 27 H 0.164088 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027889 2 C -0.022688 3 C 0.035666 4 C -0.021655 5 C 0.193402 6 C 0.043676 7 C 0.018266 8 C 0.014728 12 C 0.006862 16 C 0.069662 20 O -0.310029 APT charges: 1 1 C 0.039730 2 C 0.046211 3 C 0.056820 4 C -0.096059 5 C 0.765789 6 C -0.105587 7 C 0.081799 8 C 0.006542 9 H -0.007381 10 H 0.000460 11 H -0.011995 12 C 0.011573 13 H -0.000158 14 H -0.008392 15 H -0.012698 16 C 0.023212 17 H -0.007533 18 H 0.009791 19 H -0.001574 20 O -0.698341 21 H 0.005410 22 H 0.012646 23 H -0.033884 24 H -0.026193 25 H -0.022315 26 H -0.014545 27 H -0.013327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011858 2 C -0.002297 3 C 0.022936 4 C -0.078003 5 C 0.765789 6 C -0.105587 7 C 0.081799 8 C -0.012375 12 C -0.009675 16 C 0.023896 20 O -0.698341 Electronic spatial extent (au): = 1465.7084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0078 Y= 0.8817 Z= -0.1166 Tot= 3.1365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2780 YY= -67.3342 ZZ= -66.9187 XY= 2.2332 XZ= -1.0324 YZ= 0.3545 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4344 YY= 3.5094 ZZ= 3.9249 XY= 2.2332 XZ= -1.0324 YZ= 0.3545 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.2097 YYY= 0.1735 ZZZ= 2.6275 XYY= 4.6030 XXY= 6.0279 XXZ= -3.3064 XZZ= 3.3589 YZZ= 0.6853 YYZ= 0.7574 XYZ= -0.0816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -871.6359 YYYY= -647.1952 ZZZZ= -551.9949 XXXY= 4.7702 XXXZ= -13.3042 YYYX= 5.9556 YYYZ= -1.5452 ZZZX= 4.6512 ZZZY= 4.3575 XXYY= -236.6858 XXZZ= -215.0114 YYZZ= -204.5736 XXYZ= 1.7409 YYXZ= 1.2088 ZZXY= -2.2376 N-N= 6.903205372597D+02 E-N=-2.462171870331D+03 KE= 4.630562657588D+02 Exact polarizability: 110.977 -0.843 108.214 -0.045 1.017 104.272 Approx polarizability: 139.495 -3.080 131.683 0.418 1.269 130.183 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.5789 0.0006 0.0007 0.0014 4.5443 34.0815 Low frequencies --- 108.9517 163.6300 197.9340 Diagonal vibrational polarizability: 4.2269355 6.3309995 7.5029223 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 -- 108.4235 163.5986 197.9142 Red. masses -- 4.1632 1.2441 1.4588 Frc consts -- 0.0288 0.0196 0.0337 IR Inten -- 3.7994 0.2939 0.1418 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.02 0.05 0.02 0.04 -0.05 -0.04 -0.03 2 6 0.13 -0.01 0.02 -0.04 -0.02 0.02 0.02 -0.01 -0.01 3 6 0.00 -0.02 0.02 0.00 -0.02 0.02 0.01 0.00 0.00 4 6 -0.03 -0.08 0.12 0.02 0.00 -0.01 0.00 0.01 0.01 5 6 0.01 0.03 -0.01 0.02 -0.01 0.00 -0.01 0.02 0.00 6 6 -0.01 -0.05 0.06 0.01 -0.02 0.02 0.00 0.01 -0.01 7 6 -0.04 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 8 6 -0.13 -0.04 -0.01 -0.06 0.00 0.02 0.02 -0.08 -0.07 9 1 -0.33 0.00 -0.02 0.20 -0.04 -0.02 0.12 -0.08 -0.18 10 1 -0.09 -0.23 -0.07 -0.15 0.22 0.21 0.00 -0.04 -0.03 11 1 -0.03 0.07 0.03 -0.27 -0.15 -0.11 -0.04 -0.22 -0.06 12 6 -0.04 0.07 -0.05 0.00 0.02 -0.02 -0.04 0.10 0.03 13 1 -0.06 0.24 0.04 0.20 -0.32 -0.24 -0.03 0.08 0.02 14 1 -0.02 0.10 -0.24 -0.19 -0.02 0.37 -0.17 0.11 0.08 15 1 -0.04 -0.07 0.01 -0.01 0.44 -0.23 0.02 0.21 0.05 16 6 0.00 -0.07 0.13 -0.01 -0.01 -0.01 0.07 -0.01 0.05 17 1 0.05 -0.09 0.08 -0.04 0.01 0.01 -0.09 -0.26 0.42 18 1 0.05 -0.11 0.20 -0.04 0.01 -0.05 -0.17 0.10 -0.30 19 1 -0.08 -0.04 0.17 0.02 -0.03 -0.04 0.54 0.13 0.08 20 8 0.08 0.24 -0.26 0.03 0.03 -0.06 -0.02 -0.01 0.03 21 1 0.00 -0.05 0.30 0.01 -0.01 -0.05 -0.01 0.02 0.02 22 1 -0.12 -0.24 0.10 0.04 0.04 -0.01 -0.01 -0.01 0.00 23 1 -0.02 0.01 -0.03 0.02 -0.02 0.03 0.00 0.01 -0.02 24 1 0.25 -0.08 0.05 -0.12 0.02 0.00 0.06 -0.04 -0.02 25 1 0.17 0.12 -0.03 -0.06 -0.12 0.03 0.02 0.05 0.00 26 1 -0.04 -0.07 0.07 0.13 0.03 -0.04 -0.10 -0.05 0.03 27 1 0.03 -0.16 -0.03 0.08 0.06 0.12 -0.08 -0.06 -0.10 4 5 6 A A A Frequencies -- 219.2999 236.5169 256.1267 Red. masses -- 1.3728 1.5965 1.6303 Frc consts -- 0.0389 0.0526 0.0630 IR Inten -- 0.0779 0.8700 0.1565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 -0.09 -0.03 0.00 -0.01 0.00 0.01 2 6 0.00 -0.02 -0.02 0.00 0.00 0.02 -0.01 -0.01 0.01 3 6 -0.01 -0.02 -0.02 0.02 0.01 0.02 0.00 -0.02 0.00 4 6 -0.03 -0.01 0.01 0.04 0.01 -0.02 -0.01 -0.04 0.02 5 6 -0.01 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.01 6 6 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 7 6 0.00 -0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.02 0.00 8 6 0.05 -0.04 -0.03 -0.09 0.02 0.03 -0.07 0.11 0.09 9 1 -0.16 0.00 0.00 0.20 -0.03 -0.03 -0.41 0.14 0.28 10 1 0.14 -0.21 -0.19 -0.21 0.26 0.26 0.01 -0.13 -0.06 11 1 0.24 0.08 0.09 -0.35 -0.16 -0.14 0.14 0.45 0.14 12 6 -0.06 0.09 0.07 -0.02 0.03 0.01 -0.01 -0.02 -0.01 13 1 0.02 -0.09 -0.03 -0.09 0.16 0.10 0.04 -0.10 -0.06 14 1 -0.28 0.08 0.32 0.04 0.04 -0.14 -0.04 -0.03 0.08 15 1 0.02 0.41 0.02 -0.01 -0.12 0.09 -0.02 0.07 -0.06 16 6 0.07 0.00 -0.02 0.15 0.03 -0.01 0.12 0.04 -0.08 17 1 0.25 0.09 -0.31 0.34 0.03 -0.27 0.05 -0.11 0.10 18 1 0.28 -0.02 0.29 0.33 0.12 0.24 -0.02 0.23 -0.28 19 1 -0.24 -0.06 0.00 -0.02 -0.02 -0.02 0.44 0.06 -0.12 20 8 -0.01 0.01 0.03 -0.01 -0.05 -0.03 -0.01 -0.04 -0.04 21 1 -0.02 0.00 0.04 0.03 0.00 -0.07 0.01 -0.04 0.06 22 1 -0.05 -0.04 0.01 0.08 0.04 -0.02 -0.03 -0.08 0.02 23 1 -0.03 -0.03 -0.03 0.05 0.02 0.03 0.00 -0.03 0.01 24 1 -0.01 -0.02 -0.02 0.06 -0.03 0.00 -0.02 0.00 0.01 25 1 -0.01 -0.03 -0.02 0.00 0.07 0.05 -0.02 -0.02 0.02 26 1 0.00 -0.01 -0.03 -0.17 -0.06 0.08 0.00 0.01 0.00 27 1 0.00 -0.01 -0.02 -0.14 -0.07 -0.11 0.00 0.01 0.02 7 8 9 A A A Frequencies -- 265.3261 307.6728 314.9169 Red. masses -- 2.3920 2.8073 1.8741 Frc consts -- 0.0992 0.1566 0.1095 IR Inten -- 1.1829 1.7422 0.3910 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.01 0.19 0.08 0.02 -0.10 -0.01 -0.06 2 6 0.12 -0.02 -0.07 0.05 0.04 -0.03 0.10 0.06 0.01 3 6 -0.02 0.00 -0.05 -0.05 0.03 -0.03 0.00 0.01 0.00 4 6 -0.06 -0.02 0.05 -0.05 -0.02 0.02 -0.04 -0.05 0.10 5 6 -0.01 -0.01 0.05 -0.09 -0.04 0.01 -0.03 0.02 -0.01 6 6 0.00 -0.04 0.01 -0.06 0.01 0.01 -0.02 0.04 -0.04 7 6 -0.01 -0.01 0.02 -0.06 0.02 -0.01 0.01 0.01 -0.02 8 6 0.02 0.03 0.05 0.09 0.02 -0.02 0.08 0.06 0.01 9 1 0.25 -0.01 0.03 0.31 -0.01 -0.05 0.22 0.03 0.03 10 1 -0.05 0.23 0.18 0.08 0.20 0.00 0.05 0.19 0.05 11 1 -0.15 -0.11 -0.05 0.02 -0.15 -0.01 0.01 -0.01 -0.03 12 6 -0.05 0.00 0.12 -0.08 -0.06 0.09 0.05 -0.10 -0.04 13 1 -0.14 0.07 0.17 -0.16 -0.02 0.12 0.18 -0.36 -0.20 14 1 -0.07 0.01 0.07 0.01 -0.07 0.03 0.03 -0.14 0.26 15 1 0.02 -0.04 0.22 -0.06 -0.18 0.16 -0.01 0.14 -0.22 16 6 -0.05 0.03 -0.20 0.08 0.02 0.07 -0.01 0.01 0.04 17 1 -0.13 0.17 -0.18 0.15 -0.14 0.07 0.01 -0.02 0.03 18 1 -0.13 0.15 -0.32 0.11 0.10 0.11 0.02 -0.04 0.08 19 1 0.03 -0.14 -0.37 0.18 0.09 0.12 -0.06 0.06 0.09 20 8 0.02 0.10 0.05 -0.10 -0.08 -0.14 -0.05 -0.03 -0.01 21 1 -0.02 -0.03 0.10 -0.02 -0.04 0.02 0.00 -0.03 0.26 22 1 -0.13 -0.04 0.05 -0.09 0.00 0.03 -0.11 -0.19 0.09 23 1 -0.06 0.03 -0.12 -0.05 0.06 -0.06 -0.03 0.02 -0.03 24 1 0.21 -0.08 -0.03 0.00 0.08 0.03 0.27 -0.03 0.05 25 1 0.16 0.07 -0.14 0.07 -0.03 -0.13 0.13 0.24 0.02 26 1 0.01 -0.10 0.03 0.36 0.18 -0.18 -0.27 0.00 0.08 27 1 0.06 -0.17 -0.05 0.33 0.09 0.28 -0.17 -0.11 -0.24 10 11 12 A A A Frequencies -- 388.6405 408.1771 427.1900 Red. masses -- 2.4426 2.3328 2.1934 Frc consts -- 0.2174 0.2290 0.2358 IR Inten -- 0.8788 0.2266 1.2668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.07 -0.01 -0.03 0.04 0.02 0.05 0.03 2 6 0.05 -0.02 -0.04 -0.02 -0.03 0.06 0.14 0.09 0.09 3 6 0.01 0.09 0.01 -0.05 -0.07 0.04 -0.02 -0.05 0.03 4 6 0.03 0.11 -0.02 -0.05 -0.01 -0.01 0.02 0.07 -0.15 5 6 -0.05 0.02 0.05 -0.05 -0.03 0.01 -0.03 0.01 -0.05 6 6 -0.06 0.00 0.13 -0.02 -0.07 0.01 -0.03 -0.04 -0.03 7 6 -0.04 0.04 0.10 -0.01 -0.04 0.00 -0.03 -0.06 -0.02 8 6 0.02 -0.12 0.01 0.17 0.09 0.06 -0.04 -0.03 0.01 9 1 -0.10 -0.06 -0.14 0.36 0.02 0.21 -0.12 -0.03 0.08 10 1 0.11 -0.29 -0.16 0.19 0.34 -0.03 -0.01 -0.06 -0.04 11 1 0.18 -0.19 0.19 0.17 0.05 0.08 0.02 0.07 0.02 12 6 0.06 -0.02 -0.08 0.02 0.15 -0.14 -0.06 -0.08 0.01 13 1 0.23 -0.12 -0.16 0.18 0.36 -0.06 -0.03 -0.14 -0.03 14 1 0.13 -0.04 -0.02 -0.08 0.20 -0.38 -0.11 -0.09 0.11 15 1 -0.10 0.01 -0.28 -0.03 0.11 -0.18 -0.04 0.02 -0.01 16 6 0.00 0.09 -0.04 0.01 -0.06 -0.03 0.01 -0.06 -0.01 17 1 0.03 0.17 -0.13 0.03 -0.07 -0.04 0.02 -0.12 0.01 18 1 0.00 0.30 -0.05 0.01 -0.01 -0.03 0.01 -0.06 0.00 19 1 0.06 -0.07 -0.20 0.04 -0.08 -0.05 0.03 -0.01 0.03 20 8 -0.07 -0.04 -0.07 -0.04 0.02 -0.01 -0.02 0.06 0.05 21 1 0.03 0.07 -0.14 -0.10 -0.02 -0.14 -0.10 0.06 -0.45 22 1 0.06 0.21 0.00 0.04 0.10 0.00 0.28 0.27 -0.14 23 1 0.03 0.18 -0.04 -0.08 -0.13 0.05 -0.01 -0.08 0.06 24 1 0.11 -0.06 -0.10 0.03 -0.06 0.11 0.35 -0.02 0.28 25 1 0.07 0.01 -0.08 0.01 0.04 0.02 0.22 0.32 -0.02 26 1 -0.01 -0.15 0.10 0.01 0.00 0.01 -0.07 0.16 0.05 27 1 0.02 -0.21 0.05 0.00 -0.02 0.07 0.02 -0.03 -0.01 13 14 15 A A A Frequencies -- 484.2428 526.4828 562.7590 Red. masses -- 3.3251 2.9211 4.1562 Frc consts -- 0.4594 0.4770 0.7755 IR Inten -- 0.8777 5.0328 1.9796 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.07 0.02 -0.04 0.03 -0.06 0.10 0.07 2 6 0.03 -0.02 -0.03 0.02 -0.05 0.02 -0.07 0.20 -0.11 3 6 -0.05 -0.06 -0.01 -0.08 -0.12 0.00 -0.15 0.03 -0.16 4 6 -0.09 0.07 -0.01 -0.05 0.12 0.06 -0.12 -0.10 -0.13 5 6 -0.05 0.11 -0.11 0.10 0.06 0.08 0.12 -0.13 0.02 6 6 0.03 0.03 -0.07 0.11 0.08 0.06 0.03 0.00 0.08 7 6 0.14 -0.08 0.08 0.02 -0.08 -0.09 -0.03 -0.03 0.07 8 6 -0.06 -0.11 0.15 -0.01 0.04 -0.06 0.03 -0.09 0.12 9 1 -0.16 -0.09 0.14 -0.01 0.01 0.11 0.06 -0.08 0.02 10 1 -0.14 -0.20 0.35 -0.01 0.12 -0.06 0.04 -0.11 0.09 11 1 -0.19 0.00 -0.02 0.00 0.17 -0.11 0.04 -0.20 0.18 12 6 0.19 0.08 0.06 -0.07 -0.01 -0.01 0.00 0.02 -0.01 13 1 0.29 0.21 0.12 -0.18 0.03 0.04 0.15 0.09 0.01 14 1 0.04 0.12 -0.06 -0.23 0.00 0.02 -0.13 0.04 -0.06 15 1 0.22 0.13 0.07 0.09 0.08 0.13 -0.02 0.11 -0.07 16 6 -0.02 0.00 0.00 -0.03 0.12 0.04 0.01 0.03 0.04 17 1 -0.06 0.03 0.03 -0.15 0.31 0.10 0.03 0.01 0.03 18 1 -0.02 -0.13 -0.01 -0.08 -0.04 -0.02 0.03 0.05 0.06 19 1 -0.09 0.04 0.05 -0.14 0.06 0.01 0.02 0.04 0.04 20 8 -0.12 -0.05 -0.03 0.04 -0.14 -0.10 0.18 -0.05 -0.01 21 1 -0.17 0.16 0.17 -0.27 0.20 -0.12 -0.03 -0.11 0.03 22 1 -0.10 -0.13 -0.04 0.01 0.35 0.09 -0.37 -0.10 -0.10 23 1 -0.15 -0.11 -0.07 -0.18 -0.22 -0.03 -0.04 0.05 -0.06 24 1 0.10 -0.05 0.10 0.09 -0.08 0.13 0.16 0.09 0.09 25 1 0.08 0.08 -0.11 0.07 0.04 -0.07 0.03 0.43 -0.29 26 1 0.12 0.09 -0.16 -0.09 -0.17 0.19 -0.08 -0.02 0.15 27 1 0.10 0.06 0.03 -0.08 -0.05 -0.16 -0.10 0.06 -0.02 16 17 18 A A A Frequencies -- 583.3170 625.6095 662.8894 Red. masses -- 3.5320 2.5648 3.7006 Frc consts -- 0.7081 0.5914 0.9581 IR Inten -- 0.6989 0.7622 2.0403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.11 -0.03 0.04 -0.12 -0.03 0.08 -0.10 2 6 -0.05 0.10 0.03 0.00 -0.01 -0.06 -0.02 0.08 -0.04 3 6 -0.05 0.08 -0.02 0.05 -0.06 -0.03 0.06 0.09 -0.01 4 6 -0.08 0.06 0.03 0.04 -0.07 0.04 0.04 0.19 0.18 5 6 -0.07 -0.10 0.12 -0.09 -0.14 0.18 0.05 0.04 0.11 6 6 0.05 -0.10 0.04 -0.04 0.07 -0.05 0.03 -0.04 -0.07 7 6 0.12 0.07 -0.07 0.04 -0.05 -0.01 -0.04 -0.05 0.02 8 6 -0.03 0.07 -0.15 0.00 -0.05 0.05 0.01 -0.09 0.13 9 1 -0.15 0.11 -0.26 -0.06 -0.05 0.12 0.04 -0.11 0.18 10 1 -0.07 -0.10 -0.05 -0.03 -0.05 0.12 0.03 -0.04 0.08 11 1 -0.07 0.10 -0.21 -0.03 0.06 -0.03 0.04 -0.10 0.17 12 6 0.18 0.02 0.09 0.05 0.01 0.01 -0.13 -0.03 -0.05 13 1 0.02 -0.06 0.07 0.09 0.05 0.03 -0.04 0.00 -0.06 14 1 0.20 0.00 0.21 -0.01 0.03 -0.03 -0.13 -0.02 -0.12 15 1 0.28 0.05 0.19 0.07 0.04 0.01 -0.20 -0.05 -0.12 16 6 0.04 -0.18 -0.06 -0.02 0.11 0.04 0.04 -0.21 -0.09 17 1 0.02 -0.13 -0.06 -0.01 0.02 0.07 -0.01 -0.20 -0.04 18 1 0.02 -0.15 -0.09 -0.01 0.07 0.07 0.02 -0.34 -0.12 19 1 0.05 -0.23 -0.11 -0.02 0.20 0.12 -0.01 -0.18 -0.05 20 8 -0.04 0.00 -0.07 -0.02 0.08 -0.03 0.03 -0.05 -0.05 21 1 0.02 -0.05 -0.17 0.16 -0.29 -0.55 0.03 0.18 0.09 22 1 -0.16 0.29 0.08 0.11 0.50 0.13 -0.08 0.34 0.22 23 1 -0.14 -0.10 0.02 0.03 -0.05 -0.05 0.00 0.12 -0.10 24 1 -0.01 0.07 0.01 -0.02 0.00 -0.04 -0.10 0.12 -0.13 25 1 -0.03 0.10 -0.02 -0.02 0.00 0.03 -0.07 0.00 0.08 26 1 -0.12 -0.03 0.21 -0.04 0.02 -0.10 -0.04 0.15 -0.14 27 1 -0.11 0.00 -0.02 -0.02 0.03 -0.12 -0.04 0.14 -0.09 19 20 21 A A A Frequencies -- 724.9380 771.9233 844.5880 Red. masses -- 2.9727 1.9790 1.4779 Frc consts -- 0.9205 0.6948 0.6211 IR Inten -- 0.5727 6.7119 0.3360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.14 0.10 0.02 0.00 -0.03 -0.04 -0.01 2 6 -0.02 0.12 -0.04 0.03 -0.03 0.04 -0.08 0.00 -0.05 3 6 0.13 0.02 -0.10 -0.04 0.05 0.04 -0.04 0.02 0.05 4 6 0.10 0.00 -0.04 -0.05 -0.08 -0.05 0.06 -0.05 0.01 5 6 -0.10 0.05 0.02 -0.06 -0.02 -0.02 -0.03 0.02 0.01 6 6 0.05 -0.03 0.09 0.17 0.05 -0.04 0.11 0.02 0.00 7 6 0.07 -0.16 -0.11 -0.03 0.07 0.04 -0.01 0.02 0.02 8 6 0.03 -0.05 0.02 0.00 -0.02 0.06 0.00 0.01 -0.01 9 1 0.03 -0.09 0.26 0.01 0.00 -0.04 0.00 0.02 -0.04 10 1 -0.01 0.06 0.10 0.02 -0.06 0.03 0.01 0.00 -0.03 11 1 -0.02 0.14 -0.11 0.02 -0.12 0.13 0.01 -0.02 0.02 12 6 -0.05 -0.04 -0.06 -0.04 0.01 -0.02 -0.03 -0.01 0.00 13 1 -0.15 0.08 0.02 -0.07 -0.03 -0.03 0.00 0.00 0.00 14 1 -0.33 0.00 -0.09 0.03 0.00 0.00 -0.03 -0.02 0.01 15 1 0.16 0.10 0.12 -0.09 -0.03 -0.05 -0.03 0.00 -0.01 16 6 0.01 0.03 0.03 0.05 -0.01 -0.02 0.05 -0.01 0.00 17 1 -0.10 0.20 0.08 -0.11 0.17 0.11 -0.11 0.22 0.09 18 1 -0.04 -0.05 -0.04 -0.01 -0.31 -0.11 -0.03 -0.23 -0.11 19 1 -0.07 -0.04 -0.02 -0.11 0.01 0.03 -0.10 -0.08 -0.03 20 8 -0.13 0.04 0.00 -0.05 0.01 -0.02 -0.04 0.01 -0.01 21 1 0.30 -0.04 0.24 0.01 -0.14 -0.17 0.14 -0.11 -0.07 22 1 -0.09 -0.28 -0.07 0.05 -0.01 -0.05 0.18 -0.03 0.00 23 1 0.16 -0.09 0.00 0.01 0.16 0.01 0.01 0.01 0.11 24 1 -0.13 0.17 -0.17 -0.22 0.12 0.01 0.36 -0.26 0.01 25 1 -0.08 -0.05 0.02 0.00 -0.30 -0.03 0.02 0.46 -0.10 26 1 -0.07 -0.10 0.25 -0.25 -0.13 0.38 0.29 -0.18 -0.22 27 1 -0.05 -0.07 0.01 -0.13 -0.04 -0.46 0.01 0.26 0.25 22 23 24 A A A Frequencies -- 874.3637 885.3798 936.2860 Red. masses -- 2.4646 2.2398 2.3651 Frc consts -- 1.1102 1.0345 1.2215 IR Inten -- 2.1370 0.4321 0.7993 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.07 0.07 0.02 -0.14 -0.04 0.02 0.20 2 6 -0.01 0.06 -0.06 -0.04 0.15 -0.10 0.02 0.02 -0.11 3 6 -0.13 0.16 0.15 -0.05 -0.10 0.06 0.03 -0.14 -0.09 4 6 0.01 -0.01 0.08 0.08 -0.05 0.05 0.06 -0.04 0.09 5 6 0.02 -0.04 -0.09 0.00 0.06 -0.02 0.01 0.07 -0.03 6 6 -0.05 0.03 -0.09 -0.02 -0.03 0.12 -0.01 0.03 -0.06 7 6 0.04 -0.05 -0.05 -0.02 0.01 0.01 -0.04 0.02 0.04 8 6 0.02 -0.05 0.01 -0.02 0.02 -0.01 -0.03 0.04 0.01 9 1 -0.04 -0.09 0.24 0.03 0.02 -0.07 0.03 0.06 -0.18 10 1 -0.03 0.04 0.12 0.02 0.03 -0.10 0.03 -0.01 -0.12 11 1 -0.03 0.18 -0.14 0.03 -0.05 0.07 0.03 -0.17 0.15 12 6 0.01 -0.03 -0.03 0.03 0.01 0.02 0.01 0.04 0.04 13 1 -0.06 0.06 0.03 0.04 0.00 0.01 0.12 -0.05 -0.02 14 1 -0.21 0.00 -0.04 0.06 0.01 0.02 0.23 0.02 0.02 15 1 0.16 0.09 0.09 0.00 0.00 0.00 -0.18 -0.09 -0.11 16 6 -0.03 0.03 -0.04 0.00 -0.05 0.05 0.01 0.00 -0.08 17 1 0.07 -0.23 -0.02 0.01 0.12 -0.08 -0.01 -0.21 0.07 18 1 0.05 -0.01 0.08 -0.05 0.22 -0.03 0.07 -0.34 0.01 19 1 0.01 0.24 0.15 0.08 -0.32 -0.22 -0.10 0.31 0.22 20 8 0.05 0.00 0.02 -0.02 0.00 0.01 -0.02 0.00 0.01 21 1 0.07 -0.09 -0.13 -0.07 0.01 -0.06 -0.11 0.01 -0.13 22 1 0.35 0.04 0.05 0.41 -0.07 0.01 0.22 0.12 0.09 23 1 -0.22 0.04 0.16 -0.11 -0.32 0.17 -0.07 -0.25 -0.12 24 1 -0.05 0.07 -0.29 -0.21 0.26 0.03 -0.04 0.05 -0.15 25 1 0.03 -0.10 -0.26 -0.05 -0.02 -0.18 0.01 -0.10 -0.17 26 1 0.03 -0.08 0.07 -0.09 -0.07 0.04 -0.02 0.02 0.19 27 1 0.07 -0.23 0.06 0.05 -0.21 -0.31 -0.03 -0.09 0.16 25 26 27 A A A Frequencies -- 949.6522 963.2383 979.9403 Red. masses -- 1.6487 2.1325 1.3642 Frc consts -- 0.8760 1.1657 0.7719 IR Inten -- 2.0908 2.0131 1.2807 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.01 -0.03 0.17 0.03 0.00 -0.01 0.00 2 6 -0.07 -0.02 0.01 0.04 -0.16 -0.06 0.01 0.02 0.00 3 6 -0.04 -0.04 0.02 -0.10 0.03 -0.02 0.01 0.01 0.00 4 6 0.10 0.10 -0.05 0.10 0.01 0.03 -0.02 -0.02 0.00 5 6 -0.02 -0.06 0.08 -0.01 0.00 -0.01 0.01 0.02 0.00 6 6 -0.02 0.02 -0.04 -0.01 0.00 0.05 0.00 0.00 0.00 7 6 0.01 0.02 0.01 -0.04 -0.06 0.03 0.03 -0.04 0.07 8 6 0.03 0.00 -0.01 -0.03 0.01 -0.06 0.06 0.06 -0.07 9 1 -0.05 0.02 0.00 0.05 -0.03 0.08 -0.18 0.14 -0.23 10 1 -0.03 -0.05 0.12 0.01 0.16 -0.18 -0.06 -0.18 0.23 11 1 -0.05 0.07 -0.11 0.05 0.06 0.00 -0.15 0.12 -0.30 12 6 -0.04 0.02 0.02 0.06 -0.03 0.02 -0.05 -0.07 0.06 13 1 0.10 -0.05 -0.03 0.15 0.12 0.09 0.47 0.18 0.10 14 1 0.14 0.00 -0.01 -0.19 0.01 -0.08 -0.27 0.02 -0.32 15 1 -0.21 -0.07 -0.14 0.13 0.12 0.04 -0.27 0.07 -0.26 16 6 -0.03 0.01 -0.04 -0.01 -0.04 0.01 0.01 0.00 0.01 17 1 0.06 -0.23 -0.02 0.03 -0.02 -0.04 -0.03 0.07 0.02 18 1 0.05 -0.01 0.07 -0.01 0.08 0.01 -0.01 -0.04 -0.03 19 1 0.02 0.20 0.12 0.05 -0.11 -0.07 -0.02 -0.04 -0.02 20 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.31 0.07 0.32 0.23 -0.05 0.06 -0.05 -0.02 -0.06 22 1 -0.17 -0.22 -0.07 0.24 -0.14 -0.02 0.01 0.04 0.01 23 1 -0.06 -0.22 0.15 -0.20 0.29 -0.30 0.06 0.08 0.00 24 1 0.08 -0.09 0.28 0.06 -0.16 0.05 -0.08 0.07 -0.04 25 1 0.05 0.15 -0.27 0.11 -0.09 -0.22 -0.01 -0.06 0.03 26 1 -0.07 -0.15 0.19 -0.19 0.19 0.16 -0.01 0.04 -0.02 27 1 -0.02 -0.07 -0.24 -0.17 0.28 -0.15 0.02 -0.06 0.00 28 29 30 A A A Frequencies -- 982.6958 1011.3987 1034.8079 Red. masses -- 1.7085 1.5196 1.4404 Frc consts -- 0.9721 0.9158 0.9088 IR Inten -- 2.8886 0.3531 2.3168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.03 -0.02 0.07 0.04 -0.04 -0.05 -0.01 2 6 0.02 -0.05 0.00 0.02 -0.03 -0.09 0.02 0.02 0.07 3 6 -0.03 -0.02 -0.03 0.04 -0.01 0.06 -0.07 0.03 -0.07 4 6 0.02 0.00 0.04 -0.06 -0.03 -0.01 0.04 0.02 0.02 5 6 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.03 6 6 0.00 -0.01 0.02 0.01 0.00 0.03 -0.01 -0.02 -0.01 7 6 0.11 0.09 -0.03 0.02 0.01 -0.01 0.00 0.00 -0.02 8 6 0.08 0.02 0.09 0.05 -0.08 -0.04 0.01 -0.04 -0.01 9 1 -0.15 0.15 -0.34 -0.07 -0.12 0.35 -0.01 -0.07 0.17 10 1 -0.03 -0.41 0.40 -0.06 0.09 0.18 -0.02 0.06 0.05 11 1 -0.14 -0.13 -0.05 -0.04 0.34 -0.31 0.00 0.12 -0.10 12 6 -0.08 0.00 -0.08 -0.05 0.07 0.02 -0.02 0.06 0.04 13 1 -0.32 -0.07 -0.08 -0.03 -0.17 -0.11 0.05 -0.11 -0.07 14 1 -0.07 -0.02 0.04 0.37 0.01 0.10 0.29 0.02 0.05 15 1 0.04 -0.02 0.06 -0.28 -0.18 -0.13 -0.21 -0.13 -0.10 16 6 -0.03 -0.02 0.03 0.00 -0.02 0.02 0.06 0.03 0.04 17 1 0.06 -0.04 -0.09 0.02 0.03 -0.04 -0.12 0.32 0.11 18 1 -0.01 0.23 0.05 -0.02 0.10 -0.01 -0.05 -0.10 -0.12 19 1 0.10 -0.10 -0.08 0.04 -0.13 -0.08 -0.10 -0.11 -0.06 20 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.01 21 1 0.05 -0.05 -0.09 -0.20 0.05 -0.03 0.29 -0.13 -0.01 22 1 0.15 0.00 0.02 0.00 0.02 -0.01 0.09 -0.05 0.00 23 1 -0.26 -0.20 -0.13 0.13 0.01 0.13 -0.39 -0.10 -0.30 24 1 0.06 -0.08 -0.01 0.10 -0.09 -0.21 -0.13 0.12 0.12 25 1 0.03 -0.02 -0.02 0.03 0.00 -0.11 -0.01 -0.11 0.10 26 1 -0.02 0.05 0.02 -0.02 0.00 0.08 -0.01 0.18 -0.14 27 1 -0.05 0.14 0.04 -0.09 0.18 -0.03 0.07 -0.14 0.14 31 32 33 A A A Frequencies -- 1046.0545 1073.6053 1102.3929 Red. masses -- 1.8596 2.2218 1.3809 Frc consts -- 1.1989 1.5089 0.9887 IR Inten -- 6.5718 30.8107 3.1094 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.02 -0.06 -0.02 0.00 0.02 0.01 0.03 2 6 -0.09 0.01 0.07 0.05 -0.03 0.00 -0.05 -0.03 -0.01 3 6 0.00 0.01 -0.12 -0.09 -0.02 0.03 0.04 0.02 0.00 4 6 0.02 -0.09 0.06 0.03 -0.09 -0.10 0.00 0.01 0.06 5 6 0.04 0.13 -0.03 0.05 0.17 0.17 0.00 -0.01 -0.11 6 6 0.00 0.04 0.00 -0.05 0.08 -0.01 -0.03 -0.01 -0.06 7 6 -0.01 0.02 -0.01 0.00 0.01 -0.02 0.02 -0.01 0.02 8 6 0.02 -0.05 -0.01 0.03 0.00 0.01 -0.02 0.01 0.00 9 1 -0.04 -0.07 0.18 -0.04 0.02 -0.02 0.03 0.01 -0.04 10 1 -0.03 0.05 0.09 -0.02 -0.09 0.13 0.02 0.03 -0.09 11 1 -0.02 0.16 -0.14 -0.04 0.02 -0.07 0.02 -0.05 0.07 12 6 0.00 0.01 0.01 0.02 0.01 -0.03 -0.01 -0.01 -0.01 13 1 0.01 -0.01 -0.01 -0.14 -0.02 -0.02 -0.02 0.00 0.00 14 1 0.05 0.00 0.02 0.01 0.00 0.07 -0.04 -0.01 -0.01 15 1 -0.01 0.00 -0.01 0.12 0.01 0.09 0.00 0.00 -0.01 16 6 -0.06 -0.05 -0.01 0.02 -0.05 -0.03 0.03 0.00 0.06 17 1 0.12 -0.24 -0.15 -0.01 -0.03 0.00 -0.04 0.25 0.01 18 1 0.02 0.20 0.09 -0.01 -0.15 -0.07 -0.07 0.08 -0.07 19 1 0.13 -0.03 -0.04 -0.03 -0.08 -0.04 -0.02 -0.18 -0.10 20 8 -0.02 -0.01 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.02 21 1 0.06 -0.17 -0.22 0.16 -0.14 -0.01 0.21 -0.14 -0.08 22 1 0.03 0.21 0.11 -0.13 -0.05 -0.07 -0.44 0.35 0.17 23 1 0.13 0.37 -0.26 0.26 0.12 0.28 0.16 -0.16 0.25 24 1 0.03 -0.03 0.42 -0.10 0.07 0.07 0.06 -0.08 0.14 25 1 -0.06 0.22 0.08 0.12 -0.23 -0.32 0.10 0.00 -0.40 26 1 0.03 -0.20 0.13 -0.12 0.44 -0.18 -0.14 0.24 0.06 27 1 0.00 -0.03 -0.11 0.11 -0.27 0.18 0.02 -0.11 -0.04 34 35 36 A A A Frequencies -- 1118.8875 1163.2670 1186.6841 Red. masses -- 1.4577 2.1555 2.3631 Frc consts -- 1.0752 1.7185 1.9606 IR Inten -- 4.1384 1.6498 1.3852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 -0.02 0.06 -0.08 -0.10 -0.04 0.02 2 6 0.04 0.01 0.03 0.03 -0.02 -0.03 0.07 0.07 -0.04 3 6 -0.02 0.04 0.00 0.02 0.02 0.04 -0.02 -0.12 0.03 4 6 -0.03 -0.02 -0.03 -0.07 -0.01 0.00 0.02 0.05 0.00 5 6 0.02 0.07 0.03 0.02 0.06 -0.06 -0.04 -0.08 -0.03 6 6 0.08 0.02 -0.04 0.01 -0.06 0.18 0.15 0.07 -0.06 7 6 0.02 -0.03 -0.04 0.08 -0.05 0.10 0.05 0.04 0.15 8 6 -0.05 0.01 0.02 -0.01 0.02 -0.05 -0.02 -0.01 -0.06 9 1 0.10 -0.02 0.00 0.01 0.01 -0.03 0.02 -0.05 0.10 10 1 0.03 0.06 -0.18 0.01 0.08 -0.10 -0.02 0.18 -0.09 11 1 0.07 -0.12 0.19 0.01 0.07 -0.06 0.06 0.15 -0.05 12 6 -0.02 0.00 0.06 -0.04 0.02 -0.04 -0.03 -0.02 -0.05 13 1 0.21 0.00 0.02 -0.19 -0.08 -0.07 -0.17 0.02 0.00 14 1 0.05 0.02 -0.10 0.03 -0.01 0.08 -0.13 -0.02 0.03 15 1 -0.19 -0.03 -0.13 -0.02 -0.09 0.03 0.04 0.01 0.04 16 6 -0.08 -0.02 0.03 -0.01 0.03 -0.10 -0.06 -0.03 0.03 17 1 0.12 -0.15 -0.17 -0.02 -0.28 0.10 0.11 -0.08 -0.17 18 1 -0.01 0.31 0.11 0.12 -0.26 0.10 -0.01 0.25 0.09 19 1 0.17 -0.06 -0.06 -0.07 0.33 0.19 0.18 -0.09 -0.08 20 8 -0.01 -0.01 -0.01 0.00 -0.02 0.01 -0.02 0.02 0.00 21 1 0.32 -0.22 -0.08 0.43 -0.33 -0.15 0.10 0.02 0.08 22 1 -0.10 0.00 -0.02 -0.19 0.11 0.03 -0.18 0.03 0.02 23 1 -0.16 -0.35 0.14 -0.15 -0.16 0.01 0.05 0.24 -0.16 24 1 0.04 -0.02 -0.34 -0.04 0.04 0.15 -0.24 0.28 0.28 25 1 0.01 -0.09 0.09 -0.01 0.01 0.10 0.06 -0.22 -0.16 26 1 0.04 -0.02 -0.03 0.04 -0.06 -0.07 0.18 -0.15 -0.16 27 1 -0.09 0.25 0.01 0.07 -0.11 0.00 0.02 -0.02 0.27 37 38 39 A A A Frequencies -- 1196.4068 1226.1067 1230.4563 Red. masses -- 1.7701 1.8225 1.7016 Frc consts -- 1.4928 1.6143 1.5179 IR Inten -- 2.0648 0.5937 3.1850 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 0.07 0.04 0.01 -0.01 0.01 2 6 0.05 0.00 0.01 -0.04 -0.02 -0.05 -0.05 -0.04 -0.01 3 6 -0.01 -0.04 -0.02 0.04 -0.02 0.07 0.07 0.05 -0.04 4 6 0.03 0.00 -0.02 -0.08 0.03 -0.03 -0.03 -0.03 -0.01 5 6 0.00 0.00 -0.04 0.01 0.00 0.03 0.00 0.00 0.05 6 6 -0.09 0.11 0.03 -0.07 0.14 -0.07 0.03 0.02 0.00 7 6 -0.10 0.12 0.03 0.06 -0.08 0.02 0.10 0.14 0.06 8 6 0.03 -0.06 -0.01 -0.02 0.04 0.00 -0.05 -0.06 -0.03 9 1 -0.08 -0.06 0.17 0.06 0.05 -0.12 0.10 -0.13 0.23 10 1 -0.04 0.08 0.13 0.03 -0.03 -0.11 -0.02 0.21 -0.10 11 1 -0.01 0.15 -0.13 0.00 -0.06 0.07 0.14 0.11 0.07 12 6 0.04 -0.06 -0.02 -0.02 0.02 -0.01 -0.03 -0.06 0.00 13 1 0.02 0.15 0.10 -0.06 -0.06 -0.04 0.01 0.09 0.06 14 1 -0.20 -0.02 -0.03 0.04 0.00 0.03 -0.24 -0.02 -0.13 15 1 0.18 0.14 0.06 -0.03 -0.06 0.00 -0.04 0.08 -0.08 16 6 0.05 -0.05 -0.02 0.02 -0.06 0.04 -0.01 -0.01 -0.01 17 1 -0.01 -0.01 0.02 0.04 0.07 -0.07 0.01 -0.03 -0.02 18 1 -0.01 -0.17 -0.10 -0.07 -0.01 -0.10 0.01 -0.01 0.01 19 1 -0.05 -0.13 -0.06 0.02 -0.26 -0.14 0.02 0.01 0.00 20 8 0.01 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.01 21 1 0.16 -0.07 0.00 0.21 -0.14 -0.03 -0.24 0.08 -0.02 22 1 -0.32 0.14 0.04 0.09 -0.15 -0.08 0.25 -0.15 -0.07 23 1 -0.20 -0.42 0.07 -0.14 0.13 -0.24 -0.20 -0.36 -0.02 24 1 0.02 -0.01 -0.22 0.11 -0.11 -0.07 0.06 -0.09 0.14 25 1 -0.04 -0.05 0.25 -0.12 0.19 0.31 -0.03 0.11 0.01 26 1 0.12 -0.33 0.09 0.05 -0.21 0.17 -0.18 0.42 -0.04 27 1 -0.04 0.13 -0.02 0.20 -0.53 0.01 0.10 -0.26 0.03 40 41 42 A A A Frequencies -- 1259.9895 1273.2682 1285.3664 Red. masses -- 1.7565 1.6694 2.0612 Frc consts -- 1.6430 1.5946 2.0064 IR Inten -- 0.9230 0.2217 2.3661 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.07 0.02 0.00 0.05 -0.03 0.02 -0.05 -0.02 2 6 -0.04 0.05 -0.01 -0.02 0.00 0.07 0.01 0.02 0.07 3 6 -0.02 -0.06 -0.01 -0.09 0.02 -0.01 0.03 0.09 -0.07 4 6 -0.01 0.02 0.00 0.15 -0.08 -0.02 0.00 -0.05 -0.01 5 6 0.01 0.02 0.02 -0.02 -0.02 -0.02 0.01 0.01 0.05 6 6 0.02 -0.05 -0.06 0.04 0.03 0.03 -0.13 0.08 -0.03 7 6 -0.06 -0.04 0.16 0.06 -0.04 0.03 0.09 -0.11 0.14 8 6 0.03 0.01 -0.04 -0.01 0.01 -0.01 -0.03 0.03 -0.03 9 1 -0.09 0.04 -0.06 0.03 0.00 -0.04 0.05 0.03 -0.11 10 1 -0.01 0.05 0.03 0.01 0.03 -0.07 0.03 0.06 -0.16 11 1 -0.05 0.11 -0.16 0.01 0.01 0.01 0.00 0.04 -0.02 12 6 0.02 0.02 -0.06 -0.02 0.03 0.00 -0.02 0.03 -0.04 13 1 -0.21 0.00 -0.02 -0.04 -0.07 -0.05 -0.20 -0.10 -0.08 14 1 -0.02 -0.02 0.17 0.05 0.01 0.02 -0.02 0.00 0.09 15 1 0.14 -0.05 0.12 -0.06 -0.07 -0.01 -0.02 -0.12 0.03 16 6 -0.01 0.02 0.01 -0.02 -0.01 -0.01 0.03 -0.02 0.01 17 1 -0.01 0.07 -0.02 0.03 -0.07 -0.03 0.00 0.01 0.02 18 1 -0.01 0.08 0.01 0.02 -0.01 0.05 -0.04 -0.08 -0.10 19 1 0.02 0.04 0.02 0.05 0.01 0.00 -0.08 -0.12 -0.06 20 8 0.00 0.00 -0.01 -0.03 0.02 0.01 0.01 0.00 0.00 21 1 0.18 -0.08 0.00 -0.38 0.26 0.12 -0.26 0.11 0.01 22 1 0.04 -0.05 -0.02 -0.38 0.29 0.11 0.18 -0.05 -0.04 23 1 0.00 0.03 -0.05 -0.13 0.05 -0.08 -0.09 -0.20 0.01 24 1 0.14 -0.10 -0.42 0.14 -0.14 -0.46 -0.04 0.06 0.06 25 1 -0.12 0.15 0.29 -0.02 0.03 0.09 0.14 -0.17 -0.37 26 1 -0.22 0.50 0.00 -0.03 0.04 0.00 0.09 -0.29 0.04 27 1 -0.09 0.19 -0.17 0.16 -0.34 0.02 -0.18 0.49 -0.07 43 44 45 A A A Frequencies -- 1312.9128 1331.4557 1337.0140 Red. masses -- 1.9979 1.5560 2.0514 Frc consts -- 2.0291 1.6252 2.1606 IR Inten -- 10.7054 0.8576 2.5143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 0.00 -0.02 -0.01 -0.01 -0.03 0.02 2 6 -0.03 -0.01 0.13 -0.06 0.05 0.06 0.02 -0.05 -0.10 3 6 0.04 0.02 -0.12 0.13 -0.03 0.11 0.06 0.13 0.03 4 6 -0.07 0.06 0.06 -0.01 -0.03 -0.04 0.03 -0.04 -0.03 5 6 -0.02 -0.05 -0.03 0.01 0.03 0.02 -0.01 -0.02 -0.01 6 6 0.09 0.07 0.05 0.01 -0.01 0.02 0.08 0.07 0.00 7 6 -0.12 -0.04 0.03 -0.06 0.01 -0.03 -0.15 -0.12 0.01 8 6 0.04 0.00 -0.01 0.02 0.01 0.00 0.05 0.04 0.00 9 1 -0.10 0.03 -0.01 -0.03 0.01 0.02 -0.13 0.07 -0.05 10 1 -0.01 -0.03 0.09 -0.01 -0.05 0.06 0.01 -0.12 0.08 11 1 -0.06 0.03 -0.11 -0.02 -0.03 -0.01 -0.12 -0.08 -0.10 12 6 0.02 0.01 -0.01 0.01 -0.01 0.00 0.03 0.03 -0.01 13 1 -0.01 0.01 0.00 0.05 0.05 0.03 0.00 -0.02 -0.03 14 1 0.06 0.00 0.08 0.00 -0.01 0.01 0.09 0.00 0.12 15 1 0.08 -0.01 0.07 0.05 0.04 0.03 0.07 -0.08 0.09 16 6 -0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 17 1 0.08 -0.13 -0.08 0.00 -0.03 0.00 0.09 -0.08 -0.11 18 1 0.02 -0.05 0.05 0.01 -0.01 0.02 -0.01 0.01 0.03 19 1 0.11 -0.05 -0.06 0.01 0.03 0.01 0.13 -0.05 -0.05 20 8 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 21 1 0.09 -0.06 -0.08 -0.02 -0.03 -0.05 -0.22 0.13 0.07 22 1 0.35 -0.21 -0.05 -0.18 0.00 -0.02 -0.10 0.12 0.02 23 1 0.21 -0.18 0.20 -0.46 0.09 -0.58 -0.30 -0.38 0.06 24 1 0.12 -0.15 -0.30 0.04 -0.03 -0.16 -0.13 0.11 0.51 25 1 0.13 -0.12 -0.39 0.12 -0.04 -0.52 -0.06 0.12 0.22 26 1 0.02 -0.04 -0.05 0.00 0.07 -0.06 -0.05 0.20 -0.06 27 1 0.18 -0.37 0.11 -0.03 0.05 -0.03 0.00 -0.02 0.05 46 47 48 A A A Frequencies -- 1366.1153 1412.5524 1417.2901 Red. masses -- 2.4070 1.2784 1.4410 Frc consts -- 2.6467 1.5029 1.7055 IR Inten -- 9.8780 7.6428 5.6233 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.13 -0.01 0.00 0.01 0.00 -0.01 0.02 0.01 2 6 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.06 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 4 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.02 -0.10 -0.08 0.00 0.00 0.00 0.01 0.02 0.01 6 6 -0.02 0.21 0.16 -0.01 -0.01 -0.01 0.01 -0.08 -0.04 7 6 0.06 -0.02 -0.08 0.03 -0.01 0.04 0.00 0.02 0.01 8 6 -0.02 0.01 0.03 -0.01 0.04 -0.08 0.00 -0.02 0.02 9 1 0.10 0.00 -0.06 0.01 -0.05 0.34 0.02 0.01 -0.10 10 1 0.03 -0.05 -0.07 -0.12 -0.16 0.23 0.02 0.06 -0.05 11 1 0.01 0.00 0.05 0.11 -0.25 0.19 0.00 0.12 -0.05 12 6 -0.04 0.00 0.02 -0.11 -0.02 -0.04 -0.02 -0.01 -0.01 13 1 0.14 -0.05 -0.03 0.38 0.15 -0.02 0.05 0.03 0.01 14 1 0.15 0.00 -0.10 0.46 -0.09 0.07 0.09 -0.02 -0.01 15 1 -0.01 0.06 0.02 0.32 0.22 0.30 0.07 0.08 0.05 16 6 0.00 -0.01 -0.03 0.00 -0.01 0.00 -0.02 0.15 0.07 17 1 0.10 -0.30 -0.01 0.00 0.02 -0.01 0.33 -0.43 -0.12 18 1 0.02 -0.30 -0.01 -0.02 0.04 -0.04 -0.16 -0.53 -0.16 19 1 0.02 -0.16 -0.15 -0.03 0.02 0.03 0.03 -0.34 -0.36 20 8 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.05 -0.01 -0.03 -0.03 0.00 -0.04 0.00 0.00 0.02 22 1 -0.02 -0.05 0.01 -0.01 -0.03 0.00 0.00 0.03 0.01 23 1 0.12 0.19 -0.05 0.01 -0.02 0.02 -0.01 0.00 0.00 24 1 0.01 0.00 -0.04 -0.05 0.02 -0.03 -0.01 0.01 0.01 25 1 -0.03 0.02 0.03 0.01 0.03 0.00 0.00 0.01 0.01 26 1 -0.26 0.53 -0.07 0.04 -0.03 -0.01 0.04 -0.07 0.01 27 1 -0.10 0.34 0.00 -0.02 -0.01 -0.05 0.00 -0.03 -0.01 49 50 51 A A A Frequencies -- 1431.8375 1467.6840 1485.3734 Red. masses -- 1.2150 1.0857 1.0534 Frc consts -- 1.4677 1.3779 1.3693 IR Inten -- 12.5520 11.2735 3.0474 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 -0.01 0.00 0.04 2 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 3 6 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.01 -0.05 -0.04 -0.05 0.01 0.01 0.01 5 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 8 6 0.00 0.06 -0.09 0.01 -0.01 -0.02 -0.01 -0.02 -0.01 9 1 -0.03 -0.06 0.46 -0.20 0.04 -0.01 0.02 0.01 -0.17 10 1 -0.14 -0.24 0.29 -0.07 0.17 0.15 -0.11 0.12 0.21 11 1 0.10 -0.38 0.23 0.10 -0.11 0.13 0.22 0.14 0.14 12 6 0.07 0.02 0.02 0.00 0.00 0.01 -0.01 0.03 -0.01 13 1 -0.25 -0.09 0.01 0.01 -0.10 -0.05 0.30 -0.21 -0.18 14 1 -0.33 0.06 0.00 -0.02 0.02 -0.10 -0.24 0.05 -0.02 15 1 -0.22 -0.20 -0.19 0.02 0.00 0.03 0.09 -0.35 0.27 16 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 17 1 0.08 -0.15 0.00 0.02 -0.02 -0.01 -0.13 -0.07 0.22 18 1 -0.04 -0.10 -0.05 -0.02 0.00 -0.03 0.14 0.02 0.20 19 1 -0.04 -0.10 -0.09 -0.03 0.00 0.01 0.00 -0.13 -0.13 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.10 0.19 0.02 0.60 -0.03 0.00 -0.10 22 1 -0.06 -0.08 0.00 0.35 0.53 0.03 -0.06 -0.09 -0.01 23 1 0.02 0.03 0.00 0.01 0.01 -0.03 0.00 -0.01 0.01 24 1 0.03 -0.01 -0.01 0.10 -0.06 0.03 0.09 -0.05 0.05 25 1 -0.01 -0.02 0.02 -0.03 -0.12 -0.01 -0.03 -0.10 0.02 26 1 -0.03 0.01 0.02 -0.01 0.01 0.00 0.21 0.04 -0.18 27 1 0.01 0.04 0.03 0.00 0.00 0.00 -0.12 -0.09 -0.26 52 53 54 A A A Frequencies -- 1489.1178 1494.3981 1500.9113 Red. masses -- 1.0496 1.0523 1.0582 Frc consts -- 1.3713 1.3846 1.4045 IR Inten -- 5.5866 9.9247 5.5976 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 0.01 0.03 2 6 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.03 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 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 0.01 0.00 -0.02 -0.03 0.00 0.00 -0.02 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 8 6 0.00 0.02 0.01 -0.02 0.00 -0.01 0.01 0.02 0.01 9 1 0.11 -0.04 0.13 0.22 -0.04 -0.05 0.02 -0.03 0.20 10 1 0.08 -0.19 -0.15 -0.07 -0.14 0.15 0.10 -0.16 -0.19 11 1 -0.16 -0.03 -0.12 0.15 0.15 0.08 -0.21 -0.13 -0.14 12 6 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.02 13 1 -0.02 0.19 0.10 0.04 0.22 0.10 -0.16 -0.15 -0.04 14 1 0.06 -0.04 0.17 -0.04 -0.04 0.28 0.10 0.03 -0.28 15 1 -0.05 0.03 -0.08 -0.09 -0.11 -0.07 0.06 0.23 -0.03 16 6 0.01 0.03 -0.03 -0.04 0.00 -0.01 -0.02 0.00 -0.01 17 1 -0.25 -0.24 0.48 -0.07 0.31 -0.11 -0.07 0.17 -0.03 18 1 0.24 0.17 0.32 0.15 -0.34 0.25 0.11 -0.19 0.18 19 1 -0.18 -0.28 -0.25 0.54 0.05 -0.07 0.32 0.01 -0.06 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.04 0.01 0.14 0.04 0.00 0.11 -0.01 0.00 0.00 22 1 0.09 0.13 0.01 0.07 0.10 0.01 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 24 1 -0.05 0.02 -0.02 -0.12 0.06 -0.05 0.26 -0.13 0.10 25 1 0.01 0.06 0.00 0.04 0.12 -0.03 -0.08 -0.30 0.05 26 1 -0.02 0.00 0.02 -0.04 -0.03 0.05 0.23 0.04 -0.20 27 1 0.02 -0.01 0.03 0.01 0.04 0.05 -0.13 -0.07 -0.28 55 56 57 A A A Frequencies -- 1505.4165 1520.4256 1521.5588 Red. masses -- 1.0606 1.0659 1.0780 Frc consts -- 1.4162 1.4518 1.4704 IR Inten -- 2.1650 1.6917 5.4320 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 2 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.03 -0.01 3 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 4 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 6 6 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 7 6 -0.01 -0.03 0.01 0.02 0.03 0.00 -0.03 0.01 0.02 8 6 0.01 -0.02 -0.02 0.03 0.00 0.02 -0.03 0.01 -0.01 9 1 -0.25 0.07 -0.15 -0.28 0.02 0.21 0.46 -0.09 -0.01 10 1 -0.11 0.31 0.21 0.13 0.10 -0.27 -0.02 -0.38 0.06 11 1 0.19 -0.03 0.17 -0.28 -0.28 -0.14 0.05 0.27 -0.05 12 6 0.00 -0.01 0.03 -0.02 0.02 -0.01 0.00 0.01 0.01 13 1 -0.23 -0.14 -0.02 0.29 -0.19 -0.16 0.06 -0.23 -0.13 14 1 0.20 0.02 -0.30 -0.20 0.04 -0.05 -0.03 0.05 -0.23 15 1 0.05 0.32 -0.09 0.09 -0.27 0.25 0.12 0.00 0.15 16 6 -0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 1 -0.15 0.02 0.18 -0.04 0.10 -0.01 0.00 -0.01 0.01 18 1 0.17 -0.04 0.25 0.07 -0.12 0.11 -0.01 0.06 -0.02 19 1 0.13 -0.11 -0.14 0.19 -0.01 -0.05 -0.05 0.01 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.04 0.00 -0.13 0.00 -0.01 -0.01 0.02 0.00 0.04 22 1 -0.09 -0.12 -0.01 0.00 -0.02 0.00 0.02 0.05 0.01 23 1 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.02 0.00 24 1 -0.02 0.02 0.01 -0.10 0.05 -0.05 0.19 -0.09 0.08 25 1 0.00 0.03 0.01 0.03 0.12 -0.03 -0.06 -0.22 0.04 26 1 -0.18 -0.06 0.18 -0.20 -0.06 0.19 -0.26 -0.08 0.24 27 1 0.10 0.08 0.22 0.11 0.08 0.23 0.16 0.09 0.32 58 59 60 A A A Frequencies -- 1540.1519 1877.6849 3048.2515 Red. masses -- 1.0794 12.6112 1.0388 Frc consts -- 1.5086 26.1971 5.6869 IR Inten -- 5.4900 253.6850 14.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 2 6 -0.02 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.77 -0.26 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 7 6 0.01 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 9 1 -0.18 0.04 -0.04 0.01 0.00 0.00 -0.05 -0.23 -0.05 10 1 0.00 0.18 -0.01 0.01 -0.03 0.00 0.21 0.02 0.08 11 1 0.00 -0.08 0.03 -0.02 0.01 -0.02 -0.19 0.10 0.19 12 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.05 -0.01 0.00 13 1 0.12 0.32 0.14 0.00 0.00 0.00 0.04 -0.16 0.29 14 1 0.01 -0.06 0.36 0.00 0.00 0.00 0.04 0.52 0.08 15 1 -0.08 -0.11 -0.05 0.01 0.00 0.01 0.45 -0.19 -0.41 16 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.05 0.09 0.03 -0.04 -0.01 -0.03 18 1 0.00 -0.01 0.01 0.04 0.01 0.02 0.02 0.00 -0.01 19 1 0.01 0.00 0.00 0.03 0.01 0.02 0.00 -0.02 0.02 20 8 0.00 0.00 0.00 -0.50 0.17 -0.01 0.00 0.00 0.00 21 1 -0.04 0.00 -0.09 0.07 -0.05 -0.05 -0.01 -0.01 0.00 22 1 -0.06 -0.08 0.00 0.05 -0.08 -0.02 0.00 0.00 -0.02 23 1 -0.01 0.02 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 24 1 0.42 -0.21 0.19 0.01 0.00 -0.01 0.01 0.01 0.00 25 1 -0.15 -0.52 0.09 -0.01 -0.01 0.01 -0.02 0.00 -0.01 26 1 -0.13 -0.03 0.11 -0.03 -0.05 0.03 -0.02 -0.01 -0.02 27 1 0.07 0.05 0.15 0.04 -0.01 0.03 0.02 0.01 -0.01 61 62 63 A A A Frequencies -- 3052.1498 3053.7838 3071.5024 Red. masses -- 1.0371 1.0366 1.0602 Frc consts -- 5.6920 5.6954 5.8932 IR Inten -- 18.5934 23.0470 19.6935 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 0.02 0.00 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 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 6 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 0.00 0.00 9 1 0.08 0.42 0.09 0.03 0.17 0.04 0.00 0.00 0.00 10 1 -0.40 -0.03 -0.17 -0.18 -0.01 -0.08 -0.01 0.00 0.00 11 1 0.36 -0.18 -0.37 0.16 -0.08 -0.16 0.01 0.00 -0.01 12 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.07 0.12 0.01 -0.04 0.08 0.00 0.00 0.00 14 1 0.02 0.22 0.03 0.01 0.12 0.02 0.00 0.03 0.01 15 1 0.19 -0.08 -0.17 0.12 -0.05 -0.11 0.02 -0.01 -0.02 16 6 0.00 0.02 0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 17 1 -0.21 -0.08 -0.15 0.47 0.18 0.33 0.02 0.01 0.01 18 1 0.16 0.01 -0.11 -0.35 -0.01 0.24 -0.01 0.00 0.01 19 1 0.04 -0.16 0.19 -0.08 0.34 -0.40 0.00 0.02 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.03 -0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 22 1 0.01 -0.01 0.05 0.00 -0.01 0.03 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 24 1 0.01 0.01 0.00 0.00 0.00 0.00 0.13 0.21 -0.02 25 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.15 0.02 -0.05 26 1 -0.01 0.00 -0.01 -0.02 -0.02 -0.03 0.40 0.23 0.43 27 1 0.01 0.00 0.00 0.03 0.01 -0.01 -0.62 -0.20 0.31 64 65 66 A A A Frequencies -- 3081.4225 3082.8861 3101.7224 Red. masses -- 1.0618 1.0631 1.0873 Frc consts -- 5.9400 5.9530 6.1629 IR Inten -- 16.5623 15.2094 28.5833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 2 6 0.00 0.04 -0.01 0.01 -0.05 0.02 0.01 0.02 0.00 3 6 0.00 0.00 0.00 -0.02 0.01 0.02 -0.05 0.04 0.05 4 6 -0.03 -0.04 -0.03 -0.02 -0.02 -0.02 0.01 0.01 0.01 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 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.04 -0.01 0.00 -0.03 -0.01 0.00 0.02 0.00 10 1 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 11 1 -0.05 0.02 0.05 -0.04 0.02 0.04 0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.02 0.01 -0.01 0.03 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 15 1 0.02 -0.01 -0.02 -0.04 0.02 0.03 0.02 -0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.30 0.53 -0.15 0.18 0.32 -0.09 -0.10 -0.17 0.05 22 1 0.05 -0.10 0.49 0.04 -0.07 0.36 -0.01 0.02 -0.10 23 1 0.02 -0.02 -0.03 0.20 -0.15 -0.20 0.58 -0.44 -0.58 24 1 -0.24 -0.38 0.03 0.31 0.48 -0.04 -0.13 -0.21 0.02 25 1 0.28 -0.04 0.09 -0.44 0.06 -0.15 0.06 -0.01 0.02 26 1 0.09 0.05 0.10 -0.10 -0.06 -0.11 0.06 0.04 0.07 27 1 -0.10 -0.03 0.05 0.13 0.04 -0.06 0.01 0.00 0.00 67 68 69 A A A Frequencies -- 3108.2451 3109.5422 3119.1514 Red. masses -- 1.1010 1.1059 1.1015 Frc consts -- 6.2669 6.3003 6.3139 IR Inten -- 9.7526 1.4330 19.8461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.07 0.03 0.02 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.04 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 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 6 0.00 0.02 0.01 0.00 0.00 0.00 0.06 -0.06 -0.03 9 1 -0.03 -0.14 -0.03 -0.01 -0.03 -0.01 0.11 0.48 0.09 10 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.32 -0.03 -0.15 11 1 0.09 -0.04 -0.09 0.02 -0.01 -0.02 -0.45 0.21 0.47 12 6 0.03 -0.07 -0.05 0.00 -0.01 -0.01 0.01 -0.01 -0.01 13 1 0.02 -0.05 0.05 0.00 -0.01 0.02 0.00 -0.01 0.01 14 1 0.08 0.72 0.10 0.01 0.09 0.01 0.02 0.15 0.02 15 1 -0.45 0.17 0.40 -0.06 0.03 0.06 -0.09 0.03 0.08 16 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 17 1 -0.05 -0.02 -0.03 0.02 0.00 0.01 0.10 0.04 0.07 18 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 19 1 -0.01 0.05 -0.05 0.00 -0.02 0.02 0.02 -0.10 0.11 20 8 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 -0.01 -0.01 0.00 -0.09 -0.16 0.04 22 1 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 0.15 23 1 -0.01 0.01 0.01 0.07 -0.05 -0.07 -0.01 0.01 0.01 24 1 -0.03 -0.05 0.01 0.11 0.18 -0.02 0.01 0.01 0.00 25 1 -0.05 0.01 -0.02 0.37 -0.06 0.13 0.04 -0.01 0.01 26 1 0.05 0.03 0.06 -0.40 -0.23 -0.46 0.01 0.01 0.01 27 1 0.06 0.02 -0.03 -0.49 -0.16 0.26 0.01 0.00 0.00 70 71 72 A A A Frequencies -- 3121.9772 3124.2069 3127.7691 Red. masses -- 1.1031 1.1024 1.1045 Frc consts -- 6.3349 6.3395 6.3663 IR Inten -- 8.5255 13.2825 45.0970 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 0.01 0.01 2 6 0.02 0.01 0.00 -0.02 -0.01 0.00 0.07 0.03 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 0.03 0.01 0.02 -0.02 0.00 0.01 -0.01 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 6 -0.04 -0.03 -0.02 0.02 0.04 0.02 0.03 0.02 0.01 9 1 0.06 0.33 0.07 -0.08 -0.42 -0.08 -0.04 -0.24 -0.05 10 1 0.38 0.02 0.16 -0.20 0.00 -0.08 -0.29 -0.02 -0.13 11 1 0.03 -0.03 -0.05 0.10 -0.04 -0.10 -0.03 0.02 0.04 12 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 13 1 0.01 -0.04 0.08 -0.01 0.03 -0.05 0.02 -0.09 0.16 14 1 0.01 0.06 0.01 0.00 0.01 0.00 -0.01 -0.10 -0.02 15 1 -0.06 0.02 0.05 0.02 -0.01 -0.02 -0.02 0.01 0.02 16 6 -0.03 0.01 -0.05 -0.04 0.02 -0.05 0.00 0.00 0.00 17 1 0.32 0.13 0.22 0.39 0.16 0.28 0.01 0.00 0.01 18 1 -0.02 0.00 0.00 0.04 0.00 -0.05 0.05 0.00 -0.03 19 1 0.06 -0.30 0.34 0.07 -0.36 0.41 0.00 0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.15 0.27 -0.06 -0.11 -0.19 0.05 -0.06 -0.10 0.02 22 1 -0.04 0.05 -0.32 0.03 -0.04 0.25 0.01 -0.01 0.05 23 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.03 0.04 24 1 -0.08 -0.14 0.01 0.05 0.09 -0.01 -0.24 -0.41 0.04 25 1 -0.21 0.04 -0.07 0.14 -0.03 0.05 -0.56 0.10 -0.19 26 1 -0.05 -0.03 -0.06 0.06 0.04 0.08 -0.17 -0.10 -0.20 27 1 -0.08 -0.02 0.04 0.09 0.03 -0.05 -0.24 -0.07 0.13 73 74 75 A A A Frequencies -- 3133.3603 3135.6476 3147.9753 Red. masses -- 1.1019 1.1004 1.0968 Frc consts -- 6.3738 6.3746 6.4036 IR Inten -- 4.0727 10.6049 19.3989 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.04 -0.06 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 6 -0.05 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.04 0.24 0.05 0.01 0.06 0.01 0.00 -0.02 0.00 10 1 0.47 0.03 0.21 0.05 0.00 0.02 -0.01 0.00 0.00 11 1 0.10 -0.06 -0.12 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.07 13 1 0.01 -0.02 0.04 0.00 -0.01 0.02 0.12 -0.42 0.78 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.26 -0.06 15 1 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.16 0.08 0.13 16 6 0.01 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 17 1 -0.03 -0.01 -0.02 0.23 0.09 0.19 -0.01 0.00 -0.01 18 1 -0.04 0.00 0.03 0.72 0.00 -0.50 -0.02 0.00 0.01 19 1 0.00 0.00 -0.01 -0.07 0.21 -0.24 0.00 -0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.22 -0.39 0.09 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.07 -0.11 0.61 0.00 0.00 0.02 0.00 0.00 0.00 23 1 -0.03 0.02 0.03 0.01 0.00 -0.01 0.01 0.00 -0.01 24 1 -0.05 -0.09 0.01 0.01 0.01 0.00 0.04 0.07 -0.01 25 1 -0.10 0.02 -0.03 0.02 0.00 0.01 0.18 -0.03 0.06 26 1 -0.03 -0.02 -0.03 0.01 0.00 0.01 0.07 0.04 0.08 27 1 -0.04 -0.01 0.02 0.01 0.00 -0.01 0.05 0.02 -0.03 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 152.12012 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1236.312411508.313931630.15836 X 0.99909 0.03994 -0.01499 Y -0.03995 0.99920 -0.00024 Z 0.01497 0.00084 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07006 0.05742 0.05313 Rotational constants (GHZ): 1.45978 1.19653 1.10710 Zero-point vibrational energy 636965.4 (Joules/Mol) 152.23838 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 156.00 235.38 284.75 315.52 340.29 (Kelvin) 368.51 381.74 442.67 453.09 559.17 587.28 614.63 696.72 757.49 809.68 839.26 900.11 953.75 1043.02 1110.62 1215.17 1258.01 1273.86 1347.11 1366.34 1385.88 1409.91 1413.88 1455.18 1488.86 1505.04 1544.68 1586.10 1609.83 1673.68 1707.37 1721.36 1764.09 1770.35 1812.84 1831.95 1849.35 1888.99 1915.67 1923.66 1965.53 2032.35 2039.16 2060.09 2111.67 2137.12 2142.51 2150.10 2159.47 2165.96 2187.55 2189.18 2215.93 2701.57 4385.75 4391.36 4393.71 4419.20 4433.47 4435.58 4462.68 4472.07 4473.93 4487.76 4491.82 4495.03 4500.16 4508.20 4511.49 4529.23 Zero-point correction= 0.242607 (Hartree/Particle) Thermal correction to Energy= 0.253094 Thermal correction to Enthalpy= 0.254038 Thermal correction to Gibbs Free Energy= 0.208130 Sum of electronic and zero-point Energies= -465.643223 Sum of electronic and thermal Energies= -465.632737 Sum of electronic and thermal Enthalpies= -465.631793 Sum of electronic and thermal Free Energies= -465.677700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 158.819 43.041 96.621 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.969 Rotational 0.889 2.981 29.498 Vibrational 157.041 37.079 26.154 Vibration 1 0.606 1.942 3.297 Vibration 2 0.623 1.887 2.508 Vibration 3 0.637 1.843 2.152 Vibration 4 0.647 1.812 1.965 Vibration 5 0.655 1.785 1.829 Vibration 6 0.666 1.752 1.688 Vibration 7 0.671 1.737 1.626 Vibration 8 0.698 1.659 1.375 Vibration 9 0.702 1.645 1.336 Vibration 10 0.757 1.494 1.005 Vibration 11 0.773 1.452 0.933 Vibration 12 0.789 1.411 0.868 Vibration 13 0.840 1.285 0.699 Vibration 14 0.881 1.191 0.595 Vibration 15 0.918 1.112 0.518 Vibration 16 0.940 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.184866D-95 -95.733143 -220.433708 Total V=0 0.721489D+16 15.858230 36.514924 Vib (Bot) 0.401653-109 -109.396150 -251.893943 Vib (Bot) 1 0.188963D+01 0.276376 0.636379 Vib (Bot) 2 0.123436D+01 0.091442 0.210553 Vib (Bot) 3 0.100828D+01 0.003583 0.008249 Vib (Bot) 4 0.902243D+00 -0.044677 -0.102872 Vib (Bot) 5 0.830343D+00 -0.080743 -0.185917 Vib (Bot) 6 0.759778D+00 -0.119313 -0.274729 Vib (Bot) 7 0.730115D+00 -0.136608 -0.314553 Vib (Bot) 8 0.615419D+00 -0.210829 -0.485452 Vib (Bot) 9 0.598730D+00 -0.222769 -0.512945 Vib (Bot) 10 0.462396D+00 -0.334986 -0.771335 Vib (Bot) 11 0.434035D+00 -0.362475 -0.834630 Vib (Bot) 12 0.408764D+00 -0.388527 -0.894616 Vib (Bot) 13 0.344119D+00 -0.463292 -1.066769 Vib (Bot) 14 0.304763D+00 -0.516038 -1.188222 Vib (Bot) 15 0.275437D+00 -0.559978 -1.289397 Vib (Bot) 16 0.260366D+00 -0.584416 -1.345669 Vib (V=0) 0.156756D+03 2.195223 5.054689 Vib (V=0) 1 0.245466D+01 0.389991 0.897987 Vib (V=0) 2 0.183178D+01 0.262874 0.605290 Vib (V=0) 3 0.162545D+01 0.210973 0.485784 Vib (V=0) 4 0.153152D+01 0.185124 0.426263 Vib (V=0) 5 0.146926D+01 0.167099 0.384760 Vib (V=0) 6 0.140954D+01 0.149077 0.343263 Vib (V=0) 7 0.138491D+01 0.141422 0.325636 Vib (V=0) 8 0.129293D+01 0.111575 0.256912 Vib (V=0) 9 0.128005D+01 0.107227 0.246899 Vib (V=0) 10 0.118104D+01 0.072263 0.166392 Vib (V=0) 11 0.116211D+01 0.065246 0.150235 Vib (V=0) 12 0.114582D+01 0.059118 0.136124 Vib (V=0) 13 0.110697D+01 0.044137 0.101630 Vib (V=0) 14 0.108556D+01 0.035654 0.082096 Vib (V=0) 15 0.107085D+01 0.029727 0.068449 Vib (V=0) 16 0.106373D+01 0.026831 0.061781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737454D+08 7.867735 18.116130 Rotational 0.624125D+06 5.795271 13.344105 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004197 0.000008769 -0.000020350 2 6 -0.000015951 -0.000027908 -0.000014082 3 6 -0.000012127 -0.000007038 0.000025079 4 6 -0.000046923 0.000003286 -0.000003876 5 6 -0.000018353 0.000049754 0.000005876 6 6 0.000009764 -0.000034428 -0.000011847 7 6 -0.000000479 0.000009990 -0.000006538 8 6 0.000012939 0.000022394 0.000026275 9 1 0.000013712 0.000018439 0.000020853 10 1 -0.000011996 0.000025707 0.000021659 11 1 -0.000000427 0.000023596 0.000020938 12 6 0.000008229 -0.000013225 0.000003976 13 1 0.000025960 -0.000006542 -0.000007195 14 1 0.000037910 0.000005510 0.000003457 15 1 0.000018151 -0.000001744 0.000003971 16 6 0.000021640 -0.000002223 -0.000009185 17 1 0.000034370 -0.000003303 -0.000002753 18 1 0.000022000 0.000001953 -0.000003015 19 1 0.000027348 0.000015745 0.000013714 20 8 -0.000016554 -0.000007732 0.000009271 21 1 -0.000040031 -0.000000690 -0.000003702 22 1 -0.000031462 0.000011573 0.000016570 23 1 -0.000019330 0.000002537 0.000000887 24 1 -0.000020504 -0.000017471 -0.000022524 25 1 -0.000006074 -0.000029353 -0.000022978 26 1 0.000017136 -0.000025934 -0.000023683 27 1 -0.000004753 -0.000021662 -0.000020798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049754 RMS 0.000018926 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020874 RMS 0.000004176 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 --- 0.00121 0.00216 0.00286 0.00407 0.00616 Eigenvalues --- 0.01404 0.01909 0.02179 0.02772 0.03048 Eigenvalues --- 0.03426 0.03666 0.03893 0.04012 0.04180 Eigenvalues --- 0.04299 0.04333 0.04405 0.04437 0.04465 Eigenvalues --- 0.04557 0.04816 0.05022 0.05292 0.05759 Eigenvalues --- 0.05879 0.05989 0.06285 0.06569 0.07198 Eigenvalues --- 0.07612 0.08484 0.08679 0.09703 0.10656 Eigenvalues --- 0.11907 0.12141 0.12259 0.12820 0.14372 Eigenvalues --- 0.14791 0.14938 0.15054 0.15230 0.16425 Eigenvalues --- 0.19040 0.19985 0.20502 0.21929 0.22669 Eigenvalues --- 0.22870 0.24908 0.25699 0.26347 0.28907 Eigenvalues --- 0.29268 0.31745 0.32641 0.33517 0.33562 Eigenvalues --- 0.33722 0.33785 0.33885 0.33919 0.33999 Eigenvalues --- 0.34053 0.34104 0.34270 0.34348 0.34523 Eigenvalues --- 0.34589 0.34788 0.35039 0.35371 0.90695 Angle between quadratic step and forces= 71.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016291 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93247 0.00001 0.00000 0.00003 0.00003 2.93250 R2 2.93437 0.00000 0.00000 0.00002 0.00002 2.93439 R3 2.05923 0.00000 0.00000 0.00001 0.00001 2.05924 R4 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 R5 2.90663 0.00000 0.00000 0.00001 0.00001 2.90664 R6 2.05794 0.00000 0.00000 0.00000 0.00000 2.05794 R7 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R8 2.89928 0.00000 0.00000 0.00001 0.00001 2.89929 R9 2.93511 0.00001 0.00000 0.00003 0.00003 2.93515 R10 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R11 2.89098 0.00000 0.00000 -0.00002 -0.00002 2.89096 R12 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R13 2.05880 0.00000 0.00000 0.00002 0.00002 2.05882 R14 2.87548 0.00002 0.00000 0.00010 0.00010 2.87558 R15 2.26839 -0.00001 0.00000 -0.00002 -0.00002 2.26837 R16 2.93681 0.00002 0.00000 -0.00001 -0.00001 2.93680 R17 2.84762 0.00001 0.00000 0.00002 0.00002 2.84763 R18 2.88869 0.00000 0.00000 0.00002 0.00002 2.88870 R19 2.88159 0.00001 0.00000 0.00004 0.00004 2.88163 R20 2.06146 0.00000 0.00000 0.00001 0.00001 2.06147 R21 2.05929 0.00000 0.00000 0.00000 0.00000 2.05928 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06289 R23 2.05589 -0.00001 0.00000 -0.00002 -0.00002 2.05587 R24 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R25 2.06371 0.00000 0.00000 0.00001 0.00001 2.06372 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06003 0.00000 0.00000 0.00001 0.00001 2.06004 R28 2.06096 0.00000 0.00000 0.00001 0.00001 2.06097 A1 1.82083 0.00000 0.00000 0.00000 0.00000 1.82082 A2 1.95344 0.00000 0.00000 -0.00001 -0.00001 1.95343 A3 1.97239 0.00000 0.00000 0.00002 0.00002 1.97241 A4 1.90827 0.00000 0.00000 -0.00004 -0.00004 1.90822 A5 1.94065 0.00000 0.00000 0.00002 0.00002 1.94067 A6 1.86868 0.00000 0.00000 0.00002 0.00002 1.86871 A7 1.79253 0.00001 0.00000 0.00001 0.00001 1.79254 A8 1.96281 0.00000 0.00000 -0.00004 -0.00004 1.96277 A9 1.94558 0.00000 0.00000 -0.00001 -0.00001 1.94557 A10 1.94349 -0.00001 0.00000 -0.00008 -0.00008 1.94341 A11 1.94875 0.00000 0.00000 0.00003 0.00003 1.94878 A12 1.87209 0.00000 0.00000 0.00007 0.00007 1.87216 A13 1.85876 -0.00001 0.00000 -0.00006 -0.00006 1.85871 A14 1.79014 0.00000 0.00000 -0.00002 -0.00002 1.79012 A15 2.00030 0.00001 0.00000 0.00007 0.00007 2.00037 A16 1.79121 0.00000 0.00000 0.00001 0.00001 1.79122 A17 1.99810 0.00000 0.00000 -0.00002 -0.00002 1.99808 A18 2.00101 0.00000 0.00000 0.00001 0.00001 2.00102 A19 1.77339 0.00001 0.00000 0.00004 0.00004 1.77343 A20 1.98933 0.00000 0.00000 0.00005 0.00005 1.98938 A21 1.98499 -0.00001 0.00000 -0.00008 -0.00008 1.98491 A22 1.92894 0.00000 0.00000 0.00002 0.00002 1.92896 A23 1.90635 0.00000 0.00000 -0.00003 -0.00003 1.90632 A24 1.87844 0.00000 0.00000 0.00000 0.00000 1.87843 A25 1.86186 0.00000 0.00000 -0.00002 -0.00002 1.86184 A26 2.21051 0.00001 0.00000 0.00005 0.00005 2.21056 A27 2.21081 -0.00001 0.00000 -0.00003 -0.00003 2.21077 A28 1.79914 -0.00001 0.00000 -0.00015 -0.00015 1.79898 A29 1.78341 0.00000 0.00000 0.00004 0.00004 1.78345 A30 2.01482 0.00000 0.00000 0.00003 0.00003 2.01485 A31 1.75130 0.00000 0.00000 0.00003 0.00003 1.75133 A32 1.99370 0.00000 0.00000 -0.00004 -0.00004 1.99366 A33 2.08029 0.00000 0.00000 0.00007 0.00007 2.08036 A34 1.64357 0.00000 0.00000 0.00003 0.00003 1.64360 A35 1.98985 0.00000 0.00000 0.00002 0.00002 1.98987 A36 1.98278 0.00000 0.00000 -0.00003 -0.00003 1.98275 A37 1.96887 0.00000 0.00000 -0.00003 -0.00003 1.96884 A38 1.98863 0.00001 0.00000 0.00005 0.00005 1.98868 A39 1.88505 -0.00001 0.00000 -0.00003 -0.00003 1.88502 A40 1.92197 -0.00001 0.00000 -0.00006 -0.00006 1.92191 A41 1.97924 -0.00001 0.00000 -0.00005 -0.00005 1.97918 A42 1.92525 0.00000 0.00000 0.00004 0.00004 1.92529 A43 1.87063 0.00001 0.00000 0.00004 0.00004 1.87067 A44 1.87761 0.00000 0.00000 -0.00001 -0.00001 1.87760 A45 1.88554 0.00000 0.00000 0.00005 0.00005 1.88559 A46 1.98189 -0.00001 0.00000 -0.00003 -0.00003 1.98185 A47 1.92537 0.00000 0.00000 -0.00004 -0.00004 1.92533 A48 1.91714 0.00000 0.00000 0.00001 0.00001 1.91715 A49 1.87908 0.00001 0.00000 0.00006 0.00006 1.87914 A50 1.88082 0.00000 0.00000 0.00003 0.00003 1.88085 A51 1.87594 0.00000 0.00000 -0.00003 -0.00003 1.87591 A52 1.93479 0.00000 0.00000 0.00003 0.00003 1.93482 A53 1.92268 0.00000 0.00000 -0.00004 -0.00004 1.92263 A54 1.93975 0.00000 0.00000 -0.00004 -0.00004 1.93971 A55 1.89432 0.00000 0.00000 0.00003 0.00003 1.89435 A56 1.89781 0.00000 0.00000 0.00003 0.00003 1.89784 A57 1.87280 0.00000 0.00000 -0.00001 -0.00001 1.87279 D1 0.05282 0.00000 0.00000 0.00013 0.00013 0.05295 D2 2.14387 0.00000 0.00000 0.00003 0.00003 2.14390 D3 -2.03601 0.00000 0.00000 0.00009 0.00009 -2.03592 D4 2.11422 0.00000 0.00000 0.00007 0.00007 2.11429 D5 -2.07792 0.00000 0.00000 -0.00003 -0.00003 -2.07796 D6 0.02538 0.00000 0.00000 0.00003 0.00003 0.02541 D7 -2.05756 0.00000 0.00000 0.00010 0.00010 -2.05747 D8 0.03348 0.00000 0.00000 0.00000 0.00000 0.03348 D9 2.13679 0.00000 0.00000 0.00006 0.00006 2.13685 D10 -1.25557 0.00000 0.00000 -0.00013 -0.00013 -1.25570 D11 0.55628 0.00000 0.00000 -0.00013 -0.00013 0.55615 D12 2.84159 0.00000 0.00000 0.00001 0.00001 2.84160 D13 2.93552 0.00000 0.00000 -0.00009 -0.00009 2.93543 D14 -1.53582 0.00000 0.00000 -0.00009 -0.00009 -1.53591 D15 0.74949 0.00000 0.00000 0.00005 0.00005 0.74955 D16 0.87583 0.00000 0.00000 -0.00010 -0.00010 0.87573 D17 2.68768 0.00000 0.00000 -0.00010 -0.00010 2.68758 D18 -1.31019 0.00000 0.00000 0.00004 0.00004 -1.31015 D19 1.22792 0.00000 0.00000 -0.00009 -0.00009 1.22783 D20 -0.64721 0.00000 0.00000 -0.00007 -0.00007 -0.64728 D21 -2.82707 0.00000 0.00000 -0.00011 -0.00011 -2.82718 D22 -0.87649 0.00000 0.00000 -0.00001 -0.00001 -0.87650 D23 -2.75161 0.00000 0.00000 0.00001 0.00001 -2.75161 D24 1.35171 0.00000 0.00000 -0.00003 -0.00003 1.35168 D25 -2.96864 0.00000 0.00000 -0.00007 -0.00007 -2.96871 D26 1.43942 0.00000 0.00000 -0.00005 -0.00005 1.43937 D27 -0.74044 0.00000 0.00000 -0.00009 -0.00009 -0.74053 D28 -1.26411 0.00000 0.00000 0.00002 0.00002 -1.26409 D29 0.81080 0.00000 0.00000 0.00009 0.00009 0.81089 D30 2.97307 0.00000 0.00000 0.00006 0.00006 2.97313 D31 0.61026 0.00000 0.00000 -0.00002 -0.00002 0.61023 D32 2.68517 0.00000 0.00000 0.00005 0.00005 2.68522 D33 -1.43575 0.00000 0.00000 0.00002 0.00002 -1.43573 D34 2.78958 0.00000 0.00000 -0.00002 -0.00002 2.78956 D35 -1.41869 0.00000 0.00000 0.00006 0.00006 -1.41864 D36 0.74358 0.00000 0.00000 0.00003 0.00003 0.74360 D37 0.96551 0.00000 0.00000 -0.00001 -0.00001 0.96551 D38 3.01200 0.00000 0.00000 -0.00002 -0.00002 3.01199 D39 -1.10123 -0.00001 0.00000 -0.00007 -0.00007 -1.10130 D40 -0.96087 0.00001 0.00000 0.00006 0.00006 -0.96081 D41 1.08562 0.00001 0.00000 0.00005 0.00005 1.08567 D42 -3.02761 0.00000 0.00000 0.00000 0.00000 -3.02762 D43 -3.13828 0.00000 0.00000 0.00007 0.00007 -3.13821 D44 -1.09179 0.00000 0.00000 0.00006 0.00006 -1.09173 D45 1.07816 0.00000 0.00000 0.00001 0.00001 1.07817 D46 -0.00125 0.00000 0.00000 -0.00003 -0.00003 -0.00128 D47 3.13688 0.00000 0.00000 -0.00001 -0.00001 3.13687 D48 -2.11877 0.00000 0.00000 -0.00012 -0.00012 -2.11890 D49 1.01935 0.00000 0.00000 -0.00010 -0.00010 1.01925 D50 2.10097 0.00000 0.00000 -0.00011 -0.00011 2.10086 D51 -1.04409 0.00000 0.00000 -0.00009 -0.00009 -1.04418 D52 1.23439 0.00000 0.00000 0.00007 0.00007 1.23446 D53 -0.60215 0.00000 0.00000 0.00006 0.00006 -0.60209 D54 -2.84914 0.00000 0.00000 -0.00002 -0.00002 -2.84917 D55 -1.90374 0.00000 0.00000 0.00004 0.00004 -1.90369 D56 2.54291 0.00000 0.00000 0.00004 0.00004 2.54294 D57 0.29592 0.00000 0.00000 -0.00005 -0.00005 0.29587 D58 -0.91741 0.00000 0.00000 0.00007 0.00007 -0.91733 D59 -2.98116 0.00000 0.00000 0.00005 0.00005 -2.98112 D60 1.14455 0.00000 0.00000 0.00007 0.00007 1.14462 D61 0.93177 -0.00001 0.00000 -0.00007 -0.00007 0.93170 D62 -1.13199 -0.00001 0.00000 -0.00010 -0.00010 -1.13209 D63 2.99372 -0.00001 0.00000 -0.00007 -0.00007 2.99365 D64 3.12110 0.00000 0.00000 -0.00005 -0.00005 3.12105 D65 1.05735 0.00000 0.00000 -0.00008 -0.00008 1.05727 D66 -1.10012 0.00000 0.00000 -0.00006 -0.00006 -1.10018 D67 -1.02385 0.00000 0.00000 0.00015 0.00015 -1.02370 D68 1.07318 0.00000 0.00000 0.00018 0.00018 1.07336 D69 -3.13664 -0.00001 0.00000 0.00012 0.00012 -3.13652 D70 -3.10557 0.00000 0.00000 0.00036 0.00036 -3.10521 D71 -1.00854 0.00001 0.00000 0.00039 0.00039 -1.00814 D72 1.06483 0.00000 0.00000 0.00033 0.00033 1.06516 D73 1.10962 0.00000 0.00000 0.00029 0.00029 1.10992 D74 -3.07653 0.00000 0.00000 0.00033 0.00033 -3.07620 D75 -1.00317 0.00000 0.00000 0.00027 0.00027 -1.00290 D76 -3.13869 0.00000 0.00000 -0.00041 -0.00041 -3.13909 D77 -1.04278 0.00000 0.00000 -0.00044 -0.00044 -1.04322 D78 1.07468 0.00000 0.00000 -0.00038 -0.00038 1.07430 D79 -1.29069 0.00000 0.00000 -0.00038 -0.00038 -1.29107 D80 0.80522 0.00000 0.00000 -0.00041 -0.00041 0.80481 D81 2.92268 0.00000 0.00000 -0.00035 -0.00035 2.92233 D82 0.92304 0.00000 0.00000 -0.00035 -0.00035 0.92269 D83 3.01895 0.00000 0.00000 -0.00039 -0.00039 3.01856 D84 -1.14677 0.00000 0.00000 -0.00033 -0.00033 -1.14710 D85 0.97255 0.00000 0.00000 -0.00028 -0.00028 0.97227 D86 3.08359 0.00000 0.00000 -0.00025 -0.00025 3.08334 D87 -1.13476 0.00000 0.00000 -0.00030 -0.00030 -1.13506 D88 -0.88291 0.00000 0.00000 -0.00033 -0.00033 -0.88324 D89 1.22813 0.00000 0.00000 -0.00030 -0.00030 1.22783 D90 -2.99022 0.00000 0.00000 -0.00035 -0.00035 -2.99057 D91 -3.08510 0.00000 0.00000 -0.00031 -0.00031 -3.08541 D92 -0.97406 0.00000 0.00000 -0.00028 -0.00028 -0.97434 D93 1.09078 0.00000 0.00000 -0.00033 -0.00033 1.09045 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000858 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.589146D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5518 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5528 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0899 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5381 -DE/DX = 0.0 ! ! R6 R(2,24) 1.089 -DE/DX = 0.0 ! ! R7 R(2,25) 1.0882 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5342 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5532 -DE/DX = 0.0 ! ! R10 R(3,23) 1.089 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5298 -DE/DX = 0.0 ! ! R12 R(4,21) 1.0897 -DE/DX = 0.0 ! ! R13 R(4,22) 1.0895 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5216 -DE/DX = 0.0 ! ! R15 R(5,20) 1.2004 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5541 -DE/DX = 0.0 ! ! R17 R(6,16) 1.5069 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5286 -DE/DX = 0.0 ! ! R19 R(7,12) 1.5249 -DE/DX = 0.0 ! ! R20 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R21 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R22 R(8,11) 1.0916 -DE/DX = 0.0 ! ! R23 R(12,13) 1.0879 -DE/DX = 0.0 ! ! R24 R(12,14) 1.0912 -DE/DX = 0.0 ! ! R25 R(12,15) 1.0921 -DE/DX = 0.0 ! ! R26 R(16,17) 1.091 -DE/DX = 0.0 ! ! R27 R(16,18) 1.0901 -DE/DX = 0.0 ! ! R28 R(16,19) 1.0906 -DE/DX = 0.0 ! ! A1 A(2,1,6) 104.3257 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.9241 -DE/DX = 0.0 ! ! A3 A(2,1,27) 113.0099 -DE/DX = 0.0 ! ! A4 A(6,1,26) 109.3356 -DE/DX = 0.0 ! ! A5 A(6,1,27) 111.1913 -DE/DX = 0.0 ! ! A6 A(26,1,27) 107.0677 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.7043 -DE/DX = 0.0 ! ! A8 A(1,2,24) 112.4608 -DE/DX = 0.0 ! ! A9 A(1,2,25) 111.4734 -DE/DX = 0.0 ! ! A10 A(3,2,24) 111.3536 -DE/DX = 0.0 ! ! A11 A(3,2,25) 111.655 -DE/DX = 0.0 ! ! A12 A(24,2,25) 107.263 -DE/DX = 0.0 ! ! A13 A(2,3,4) 106.4993 -DE/DX = 0.0 ! ! A14 A(2,3,7) 102.5676 -DE/DX = 0.0 ! ! A15 A(2,3,23) 114.6087 -DE/DX = 0.0 ! ! A16 A(4,3,7) 102.6287 -DE/DX = 0.0 ! ! A17 A(4,3,23) 114.4828 -DE/DX = 0.0 ! ! A18 A(7,3,23) 114.6497 -DE/DX = 0.0 ! ! A19 A(3,4,5) 101.6075 -DE/DX = 0.0 ! ! A20 A(3,4,21) 113.9802 -DE/DX = 0.0 ! ! A21 A(3,4,22) 113.7318 -DE/DX = 0.0 ! ! A22 A(5,4,21) 110.5203 -DE/DX = 0.0 ! ! A23 A(5,4,22) 109.2259 -DE/DX = 0.0 ! ! A24 A(21,4,22) 107.6264 -DE/DX = 0.0 ! ! A25 A(4,5,6) 106.6769 -DE/DX = 0.0 ! ! A26 A(4,5,20) 126.6529 -DE/DX = 0.0 ! ! A27 A(6,5,20) 126.6698 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.0829 -DE/DX = 0.0 ! ! A29 A(1,6,7) 102.182 -DE/DX = 0.0 ! ! A30 A(1,6,16) 115.4406 -DE/DX = 0.0 ! ! A31 A(5,6,7) 100.3423 -DE/DX = 0.0 ! ! A32 A(5,6,16) 114.2308 -DE/DX = 0.0 ! ! A33 A(7,6,16) 119.1921 -DE/DX = 0.0 ! ! A34 A(3,7,6) 94.1696 -DE/DX = 0.0 ! ! A35 A(3,7,8) 114.0099 -DE/DX = 0.0 ! ! A36 A(3,7,12) 113.6051 -DE/DX = 0.0 ! ! A37 A(6,7,8) 112.8077 -DE/DX = 0.0 ! ! A38 A(6,7,12) 113.9401 -DE/DX = 0.0 ! ! A39 A(8,7,12) 108.0057 -DE/DX = 0.0 ! ! A40 A(7,8,9) 110.121 -DE/DX = 0.0 ! ! A41 A(7,8,10) 113.4018 -DE/DX = 0.0 ! ! A42 A(7,8,11) 110.3089 -DE/DX = 0.0 ! ! A43 A(9,8,10) 107.1794 -DE/DX = 0.0 ! ! A44 A(9,8,11) 107.5793 -DE/DX = 0.0 ! ! A45 A(10,8,11) 108.0333 -DE/DX = 0.0 ! ! A46 A(7,12,13) 113.5537 -DE/DX = 0.0 ! ! A47 A(7,12,14) 110.3155 -DE/DX = 0.0 ! ! A48 A(7,12,15) 109.844 -DE/DX = 0.0 ! ! A49 A(13,12,14) 107.6632 -DE/DX = 0.0 ! ! A50 A(13,12,15) 107.7631 -DE/DX = 0.0 ! ! A51 A(14,12,15) 107.4833 -DE/DX = 0.0 ! ! A52 A(6,16,17) 110.8553 -DE/DX = 0.0 ! ! A53 A(6,16,18) 110.1612 -DE/DX = 0.0 ! ! A54 A(6,16,19) 111.1396 -DE/DX = 0.0 ! ! A55 A(17,16,18) 108.5366 -DE/DX = 0.0 ! ! A56 A(17,16,19) 108.7367 -DE/DX = 0.0 ! ! A57 A(18,16,19) 107.3035 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 3.0266 -DE/DX = 0.0 ! ! D2 D(6,1,2,24) 122.8348 -DE/DX = 0.0 ! ! D3 D(6,1,2,25) -116.6547 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 121.1357 -DE/DX = 0.0 ! ! D5 D(26,1,2,24) -119.0561 -DE/DX = 0.0 ! ! D6 D(26,1,2,25) 1.4544 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -117.8897 -DE/DX = 0.0 ! ! D8 D(27,1,2,24) 1.9185 -DE/DX = 0.0 ! ! D9 D(27,1,2,25) 122.429 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -71.939 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 31.8724 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) 162.8111 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) 168.1929 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) -87.9958 -DE/DX = 0.0 ! ! D15 D(26,1,6,16) 42.9429 -DE/DX = 0.0 ! ! D16 D(27,1,6,5) 50.1815 -DE/DX = 0.0 ! ! D17 D(27,1,6,7) 153.9929 -DE/DX = 0.0 ! ! D18 D(27,1,6,16) -75.0684 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 70.3544 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) -37.0822 -DE/DX = 0.0 ! ! D21 D(1,2,3,23) -161.9792 -DE/DX = 0.0 ! ! D22 D(24,2,3,4) -50.2192 -DE/DX = 0.0 ! ! D23 D(24,2,3,7) -157.6558 -DE/DX = 0.0 ! ! D24 D(24,2,3,23) 77.4472 -DE/DX = 0.0 ! ! D25 D(25,2,3,4) -170.0905 -DE/DX = 0.0 ! ! D26 D(25,2,3,7) 82.4729 -DE/DX = 0.0 ! ! D27 D(25,2,3,23) -42.4241 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -72.4281 -DE/DX = 0.0 ! ! D29 D(2,3,4,21) 46.4556 -DE/DX = 0.0 ! ! D30 D(2,3,4,22) 170.3444 -DE/DX = 0.0 ! ! D31 D(7,3,4,5) 34.9651 -DE/DX = 0.0 ! ! D32 D(7,3,4,21) 153.8487 -DE/DX = 0.0 ! ! D33 D(7,3,4,22) -82.2624 -DE/DX = 0.0 ! ! D34 D(23,3,4,5) 159.8312 -DE/DX = 0.0 ! ! D35 D(23,3,4,21) -81.2851 -DE/DX = 0.0 ! ! D36 D(23,3,4,22) 42.6037 -DE/DX = 0.0 ! ! D37 D(2,3,7,6) 55.3198 -DE/DX = 0.0 ! ! D38 D(2,3,7,8) 172.5751 -DE/DX = 0.0 ! ! D39 D(2,3,7,12) -63.096 -DE/DX = 0.0 ! ! D40 D(4,3,7,6) -55.0537 -DE/DX = 0.0 ! ! D41 D(4,3,7,8) 62.2016 -DE/DX = 0.0 ! ! D42 D(4,3,7,12) -173.4695 -DE/DX = 0.0 ! ! D43 D(23,3,7,6) -179.8102 -DE/DX = 0.0 ! ! D44 D(23,3,7,8) -62.5549 -DE/DX = 0.0 ! ! D45 D(23,3,7,12) 61.774 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) -0.0714 -DE/DX = 0.0 ! ! D47 D(3,4,5,20) 179.7299 -DE/DX = 0.0 ! ! D48 D(21,4,5,6) -121.3969 -DE/DX = 0.0 ! ! D49 D(21,4,5,20) 58.4044 -DE/DX = 0.0 ! ! D50 D(22,4,5,6) 120.3769 -DE/DX = 0.0 ! ! D51 D(22,4,5,20) -59.8218 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) 70.7252 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) -34.5009 -DE/DX = 0.0 ! ! D54 D(4,5,6,16) -163.2439 -DE/DX = 0.0 ! ! D55 D(20,5,6,1) -109.0761 -DE/DX = 0.0 ! ! D56 D(20,5,6,7) 145.6978 -DE/DX = 0.0 ! ! D57 D(20,5,6,16) 16.9549 -DE/DX = 0.0 ! ! D58 D(1,6,7,3) -52.5636 -DE/DX = 0.0 ! ! D59 D(1,6,7,8) -170.8081 -DE/DX = 0.0 ! ! D60 D(1,6,7,12) 65.5779 -DE/DX = 0.0 ! ! D61 D(5,6,7,3) 53.3863 -DE/DX = 0.0 ! ! D62 D(5,6,7,8) -64.8582 -DE/DX = 0.0 ! ! D63 D(5,6,7,12) 171.5278 -DE/DX = 0.0 ! ! D64 D(16,6,7,3) 178.826 -DE/DX = 0.0 ! ! D65 D(16,6,7,8) 60.5815 -DE/DX = 0.0 ! ! D66 D(16,6,7,12) -63.0325 -DE/DX = 0.0 ! ! D67 D(1,6,16,17) -58.6622 -DE/DX = 0.0 ! ! D68 D(1,6,16,18) 61.4889 -DE/DX = 0.0 ! ! D69 D(1,6,16,19) -179.7163 -DE/DX = 0.0 ! ! D70 D(5,6,16,17) -177.9359 -DE/DX = 0.0 ! ! D71 D(5,6,16,18) -57.7848 -DE/DX = 0.0 ! ! D72 D(5,6,16,19) 61.01 -DE/DX = 0.0 ! ! D73 D(7,6,16,17) 63.5767 -DE/DX = 0.0 ! ! D74 D(7,6,16,18) -176.2723 -DE/DX = 0.0 ! ! D75 D(7,6,16,19) -57.4774 -DE/DX = 0.0 ! ! D76 D(3,7,8,9) -179.8334 -DE/DX = 0.0 ! ! D77 D(3,7,8,10) -59.7467 -DE/DX = 0.0 ! ! D78 D(3,7,8,11) 61.5749 -DE/DX = 0.0 ! ! D79 D(6,7,8,9) -73.9512 -DE/DX = 0.0 ! ! D80 D(6,7,8,10) 46.1356 -DE/DX = 0.0 ! ! D81 D(6,7,8,11) 167.4571 -DE/DX = 0.0 ! ! D82 D(12,7,8,9) 52.8865 -DE/DX = 0.0 ! ! D83 D(12,7,8,10) 172.9732 -DE/DX = 0.0 ! ! D84 D(12,7,8,11) -65.7052 -DE/DX = 0.0 ! ! D85 D(3,7,12,13) 55.723 -DE/DX = 0.0 ! ! D86 D(3,7,12,14) 176.6766 -DE/DX = 0.0 ! ! D87 D(3,7,12,15) -65.0169 -DE/DX = 0.0 ! ! D88 D(6,7,12,13) -50.5868 -DE/DX = 0.0 ! ! D89 D(6,7,12,14) 70.3668 -DE/DX = 0.0 ! ! D90 D(6,7,12,15) -171.3267 -DE/DX = 0.0 ! ! D91 D(8,7,12,13) -176.7632 -DE/DX = 0.0 ! ! D92 D(8,7,12,14) -55.8096 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 484 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 20:54:25 2016.