Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10025242/Gau-23781.inp" -scrdir="/home/scan-user-1/run/10025242/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23782. 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: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3522329.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.07985 0.78964 -0.6957 C -2.08447 -0.76818 -0.71208 C -1.10155 -1.3689 0.27214 C -0.81574 -0.72357 1.46208 C -0.8143 0.68762 1.4793 C -1.10032 1.36352 0.30717 H -1.87739 1.19306 -1.69706 H -3.08926 -1.1286 -0.45217 H -0.96581 -2.44761 0.21089 H -0.37993 -1.27486 2.29171 H -0.37731 1.21735 2.3223 H -0.95941 2.44269 0.27171 H -3.08461 1.15026 -0.4356 H -1.891 -1.15129 -1.72309 C 0.76167 0.6965 -0.89075 C 0.75415 -0.68568 -0.90763 C 2.55104 -0.01749 0.28486 H 0.47604 1.38352 -1.67497 H 0.44283 -1.3251 -1.72204 H 2.6586 -0.03237 1.37518 H 3.54463 -0.01401 -0.19406 O 1.81295 -1.15636 -0.13956 O 1.82191 1.17462 -0.13157 Add virtual bond connecting atoms C15 and C6 Dist= 4.37D+00. Add virtual bond connecting atoms C16 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms H18 and H7 Dist= 4.46D+00. Add virtual bond connecting atoms H19 and H14 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5579 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5148 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0984 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5152 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0987 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3835 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.3027 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4113 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3829 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0873 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.3123 calculate D2E/DX2 analytically ! ! R17 R(7,18) 2.3612 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.3403 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3823 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.081 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.3889 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0812 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3902 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0957 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.103 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4219 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4581 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8122 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.991 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.1455 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.196 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 108.0747 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.2974 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8112 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.1635 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.974 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.0327 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 110.2042 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.3332 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.5163 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.9177 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 94.1492 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 118.992 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 97.804 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 99.4765 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.4973 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.1711 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 119.8205 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.5644 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 119.8037 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.1418 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6448 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 115.9501 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 93.9245 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 119.0256 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 97.5595 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 99.4862 calculate D2E/DX2 analytically ! ! A31 A(1,7,18) 101.8187 calculate D2E/DX2 analytically ! ! A32 A(2,14,19) 101.6047 calculate D2E/DX2 analytically ! ! A33 A(6,15,16) 106.8809 calculate D2E/DX2 analytically ! ! A34 A(6,15,18) 88.8385 calculate D2E/DX2 analytically ! ! A35 A(6,15,23) 103.4277 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 128.6951 calculate D2E/DX2 analytically ! ! A37 A(16,15,23) 110.7962 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 112.3 calculate D2E/DX2 analytically ! ! A39 A(3,16,15) 107.146 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.7619 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 103.3125 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.0209 calculate D2E/DX2 analytically ! ! A43 A(15,16,22) 109.1269 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 115.8001 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 110.1011 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.6996 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 110.1433 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.9078 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 108.8966 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 108.0595 calculate D2E/DX2 analytically ! ! A51 A(7,18,15) 102.643 calculate D2E/DX2 analytically ! ! A52 A(14,19,16) 104.0968 calculate D2E/DX2 analytically ! ! A53 A(16,22,17) 106.8026 calculate D2E/DX2 analytically ! ! A54 A(15,23,17) 104.855 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.3825 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 119.7294 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -124.6106 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 123.8485 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -116.0395 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) -0.3795 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -120.5358 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) -0.4239 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 115.2361 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -31.4141 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 172.3064 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,15) 69.7672 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -156.0806 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 47.6399 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,15) -54.8993 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,5) 89.3523 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,12) -66.9272 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,15) -169.4663 calculate D2E/DX2 analytically ! ! D19 D(2,1,7,18) -90.6486 calculate D2E/DX2 analytically ! ! D20 D(6,1,7,18) 35.0564 calculate D2E/DX2 analytically ! ! D21 D(13,1,7,18) 151.3736 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 32.0683 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) -172.1528 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,16) -69.5149 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -88.6912 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,9) 67.0877 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,16) 169.7256 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,4) 156.7181 calculate D2E/DX2 analytically ! ! D29 D(14,2,3,9) -47.503 calculate D2E/DX2 analytically ! ! D30 D(14,2,3,16) 55.1349 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,19) 89.9561 calculate D2E/DX2 analytically ! ! D32 D(3,2,14,19) -35.7413 calculate D2E/DX2 analytically ! ! D33 D(8,2,14,19) -152.0328 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) -33.6663 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) 160.3762 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) 171.2858 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 5.3283 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,5) 65.8632 calculate D2E/DX2 analytically ! ! D39 D(16,3,4,10) -100.0943 calculate D2E/DX2 analytically ! ! D40 D(2,3,16,15) 64.7658 calculate D2E/DX2 analytically ! ! D41 D(2,3,16,19) -63.813 calculate D2E/DX2 analytically ! ! D42 D(2,3,16,22) 179.94 calculate D2E/DX2 analytically ! ! D43 D(4,3,16,15) -56.823 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,19) 174.5982 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,22) 58.3512 calculate D2E/DX2 analytically ! ! D46 D(9,3,16,15) -178.0791 calculate D2E/DX2 analytically ! ! D47 D(9,3,16,19) 53.3421 calculate D2E/DX2 analytically ! ! D48 D(9,3,16,22) -62.9049 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) 0.0906 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,11) -166.0088 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,6) 166.0985 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,11) -0.0009 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 33.3374 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -171.0984 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,15) -65.8041 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -160.6116 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) -5.0473 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,15) 100.2469 calculate D2E/DX2 analytically ! ! D59 D(1,6,15,16) -64.5462 calculate D2E/DX2 analytically ! ! D60 D(1,6,15,18) 65.7929 calculate D2E/DX2 analytically ! ! D61 D(1,6,15,23) 178.4591 calculate D2E/DX2 analytically ! ! D62 D(5,6,15,16) 57.0881 calculate D2E/DX2 analytically ! ! D63 D(5,6,15,18) -172.5728 calculate D2E/DX2 analytically ! ! D64 D(5,6,15,23) -59.9067 calculate D2E/DX2 analytically ! ! D65 D(12,6,15,16) 178.3142 calculate D2E/DX2 analytically ! ! D66 D(12,6,15,18) -51.3468 calculate D2E/DX2 analytically ! ! D67 D(12,6,15,23) 61.3194 calculate D2E/DX2 analytically ! ! D68 D(1,7,18,15) 21.12 calculate D2E/DX2 analytically ! ! D69 D(2,14,19,16) -19.0755 calculate D2E/DX2 analytically ! ! D70 D(6,15,16,3) -0.1547 calculate D2E/DX2 analytically ! ! D71 D(6,15,16,19) 101.6363 calculate D2E/DX2 analytically ! ! D72 D(6,15,16,22) -111.3808 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,3) -102.625 calculate D2E/DX2 analytically ! ! D74 D(18,15,16,19) -0.834 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,22) 146.1489 calculate D2E/DX2 analytically ! ! D76 D(23,15,16,3) 111.8595 calculate D2E/DX2 analytically ! ! D77 D(23,15,16,19) -146.3495 calculate D2E/DX2 analytically ! ! D78 D(23,15,16,22) 0.6335 calculate D2E/DX2 analytically ! ! D79 D(6,15,18,7) -37.8772 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,7) 72.9709 calculate D2E/DX2 analytically ! ! D81 D(23,15,18,7) -141.9247 calculate D2E/DX2 analytically ! ! D82 D(6,15,23,17) 117.2863 calculate D2E/DX2 analytically ! ! D83 D(16,15,23,17) 3.0801 calculate D2E/DX2 analytically ! ! D84 D(18,15,23,17) -148.3899 calculate D2E/DX2 analytically ! ! D85 D(3,16,19,14) 36.8296 calculate D2E/DX2 analytically ! ! D86 D(15,16,19,14) -73.8432 calculate D2E/DX2 analytically ! ! D87 D(22,16,19,14) 141.0332 calculate D2E/DX2 analytically ! ! D88 D(3,16,22,17) -117.9382 calculate D2E/DX2 analytically ! ! D89 D(15,16,22,17) -4.1904 calculate D2E/DX2 analytically ! ! D90 D(19,16,22,17) 146.9139 calculate D2E/DX2 analytically ! ! D91 D(20,17,22,16) 126.1534 calculate D2E/DX2 analytically ! ! D92 D(21,17,22,16) -112.6545 calculate D2E/DX2 analytically ! ! D93 D(23,17,22,16) 6.0555 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,15) -125.4166 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,15) 113.754 calculate D2E/DX2 analytically ! ! D96 D(22,17,23,15) -5.5978 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079850 0.789641 -0.695702 2 6 0 -2.084474 -0.768179 -0.712083 3 6 0 -1.101550 -1.368899 0.272137 4 6 0 -0.815742 -0.723570 1.462077 5 6 0 -0.814298 0.687623 1.479300 6 6 0 -1.100323 1.363522 0.307168 7 1 0 -1.877390 1.193058 -1.697059 8 1 0 -3.089260 -1.128602 -0.452172 9 1 0 -0.965806 -2.447610 0.210887 10 1 0 -0.379934 -1.274860 2.291707 11 1 0 -0.377306 1.217349 2.322303 12 1 0 -0.959412 2.442694 0.271712 13 1 0 -3.084606 1.150263 -0.435595 14 1 0 -1.891001 -1.151287 -1.723088 15 6 0 0.761673 0.696500 -0.890748 16 6 0 0.754153 -0.685676 -0.907634 17 6 0 2.551037 -0.017488 0.284859 18 1 0 0.476040 1.383520 -1.674973 19 1 0 0.442825 -1.325102 -1.722037 20 1 0 2.658599 -0.032367 1.375183 21 1 0 3.544631 -0.014008 -0.194064 22 8 0 1.812950 -1.156360 -0.139564 23 8 0 1.821908 1.174624 -0.131567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557913 0.000000 3 C 2.559898 1.515154 0.000000 4 C 2.922976 2.517666 1.383507 0.000000 5 C 2.518464 2.921449 2.401882 1.411299 0.000000 6 C 1.514781 2.559604 2.732646 2.402239 1.382947 7 H 1.098386 2.204430 3.323144 3.844568 3.387460 8 H 2.181255 1.098660 2.129168 2.999547 3.493524 9 H 3.541580 2.218959 1.088942 2.135488 3.385486 10 H 4.009550 3.490693 2.146680 1.087260 2.167952 11 H 3.491410 4.008022 3.378815 2.167806 1.087302 12 H 2.218976 3.541655 3.814242 3.385681 2.135322 13 H 1.098744 2.181084 3.283226 3.501450 3.005854 14 H 2.204175 1.098333 2.156736 3.388864 3.846579 15 C 2.849732 3.205894 3.014925 3.168694 2.846206 16 C 3.202038 2.846551 2.302670 2.842804 3.169139 17 C 4.801882 4.800562 3.894594 3.635876 3.639966 18 H 2.800757 3.480402 3.722343 3.993696 3.478316 19 H 3.448100 2.778023 2.522646 3.476264 3.984969 20 H 5.236140 5.234008 4.140260 3.543495 3.548273 21 H 5.703707 5.702976 4.862106 4.717959 4.721514 22 O 4.387494 3.958330 2.951098 3.108470 3.594917 23 O 3.961083 4.401284 3.896036 3.619398 3.127562 6 7 8 9 10 6 C 0.000000 7 H 2.156343 0.000000 8 H 3.277674 2.899738 0.000000 9 H 3.814720 4.210191 2.586211 0.000000 10 H 3.379115 4.923743 3.858848 2.459350 0.000000 11 H 2.145901 4.290235 4.533861 4.270402 2.492398 12 H 1.088910 2.506059 4.220713 4.890686 4.270408 13 H 2.129450 1.746566 2.278930 4.225156 4.542538 14 H 3.327368 2.344529 1.746873 2.505334 4.291523 15 C 2.312347 2.803812 4.284044 3.752760 3.913764 16 C 3.018946 3.328341 3.895568 2.704396 3.445152 17 C 3.903859 5.000439 5.795752 4.275412 3.768158 18 H 2.532628 2.361228 4.529610 4.506988 4.851209 19 H 3.705088 3.424201 3.758563 2.642056 4.097511 20 H 4.149537 5.613870 6.130158 4.508358 3.408297 21 H 4.870772 5.754504 6.731824 5.141055 4.813628 22 O 3.877697 4.643723 4.912246 3.084093 3.276257 23 O 2.961014 4.016953 5.433894 4.583580 4.089051 11 12 13 14 15 11 H 0.000000 12 H 2.458707 0.000000 13 H 3.865226 2.585945 0.000000 14 H 4.926144 4.214710 2.894730 0.000000 15 C 3.448515 2.713419 3.899606 3.338231 0.000000 16 C 3.915890 3.756842 4.281304 2.806884 1.382300 17 C 3.775075 4.286714 5.800273 5.004903 2.256913 18 H 4.090725 2.640446 3.777389 3.468493 1.081014 19 H 4.846995 4.487493 4.497236 2.340290 2.208977 20 H 3.416950 4.520352 6.136932 5.616950 3.043685 21 H 4.819744 5.151576 6.735031 5.759984 2.955511 22 O 4.061097 4.561615 5.421642 4.028254 2.258883 23 O 3.295428 3.083241 4.915985 4.661383 1.388905 16 17 18 19 20 16 C 0.000000 17 C 2.257722 0.000000 18 H 2.224349 3.179525 0.000000 19 H 1.081223 3.190931 2.709234 0.000000 20 H 3.043843 1.095718 4.008959 4.021640 0.000000 21 H 2.957548 1.103000 3.682720 3.697955 1.802200 22 O 1.390153 1.421948 3.255119 2.099985 2.067109 23 O 2.281030 1.458139 2.058422 3.268041 2.104085 21 22 23 21 H 0.000000 22 O 2.075249 0.000000 23 O 2.093926 2.331015 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079850 0.789641 -0.695702 2 6 0 -2.084474 -0.768179 -0.712083 3 6 0 -1.101550 -1.368899 0.272137 4 6 0 -0.815742 -0.723570 1.462077 5 6 0 -0.814298 0.687623 1.479300 6 6 0 -1.100323 1.363522 0.307168 7 1 0 -1.877390 1.193058 -1.697059 8 1 0 -3.089260 -1.128602 -0.452172 9 1 0 -0.965806 -2.447610 0.210887 10 1 0 -0.379934 -1.274860 2.291707 11 1 0 -0.377306 1.217349 2.322303 12 1 0 -0.959412 2.442694 0.271712 13 1 0 -3.084606 1.150263 -0.435595 14 1 0 -1.891001 -1.151287 -1.723088 15 6 0 0.761673 0.696500 -0.890748 16 6 0 0.754153 -0.685676 -0.907634 17 6 0 2.551037 -0.017488 0.284859 18 1 0 0.476040 1.383520 -1.674973 19 1 0 0.442825 -1.325102 -1.722037 20 1 0 2.658599 -0.032367 1.375183 21 1 0 3.544631 -0.014008 -0.194064 22 8 0 1.812950 -1.156360 -0.139564 23 8 0 1.821908 1.174624 -0.131567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9293316 0.9971079 0.9257359 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.930347091357 1.492204630466 -1.314686250101 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.930347091357 1.492204630466 -1.314686250101 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.930347091357 1.492204630466 -1.314686250101 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.930347091357 1.492204630466 -1.314686250101 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.939084802515 -1.451648535001 -1.345641853884 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.939084802515 -1.451648535001 -1.345641853884 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.939084802515 -1.451648535001 -1.345641853884 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.939084802515 -1.451648535001 -1.345641853884 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.081627485585 -2.586844576218 0.514264400625 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.081627485585 -2.586844576218 0.514264400625 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.081627485585 -2.586844576218 0.514264400625 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.081627485585 -2.586844576218 0.514264400625 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.541528797440 -1.367349430437 2.762925115191 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.541528797440 -1.367349430437 2.762925115191 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.541528797440 -1.367349430437 2.762925115191 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.541528797440 -1.367349430437 2.762925115191 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.538800379383 1.299418860563 2.795471868378 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.538800379383 1.299418860563 2.795471868378 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.538800379383 1.299418860563 2.795471868378 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.538800379383 1.299418860563 2.795471868378 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.079309462491 2.576682793829 0.580463396786 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.079309462491 2.576682793829 0.580463396786 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.079309462491 2.576682793829 0.580463396786 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.079309462491 2.576682793829 0.580463396786 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -3.547753237541 2.254552327525 -3.206976741349 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -3.547753237541 2.254552327525 -3.206976741349 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.837855076181 -2.132749543692 -0.854481244959 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.837855076181 -2.132749543692 -0.854481244959 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.825108236554 -4.625312909421 0.398518674986 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.825108236554 -4.625312909421 0.398518674986 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.717970895565 -2.409136443235 4.330698606817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.717970895565 -2.409136443235 4.330698606817 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.713005307181 2.300456033323 4.388516667579 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.713005307181 2.300456033323 4.388516667579 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.813026528341 4.616022358704 0.513461267019 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.813026528341 4.616022358704 0.513461267019 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.829060850271 2.173681201269 -0.823155254854 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.829060850271 2.173681201269 -0.823155254854 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.573473724346 -2.175617686817 -3.256164422862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.573473724346 -2.175617686817 -3.256164422862 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.439353201807 1.316194346381 -1.683269773416 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.439353201807 1.316194346381 -1.683269773416 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.439353201807 1.316194346381 -1.683269773416 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.439353201807 1.316194346381 -1.683269773416 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.425142800643 -1.295739762913 -1.715179688896 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.425142800643 -1.295739762913 -1.715179688896 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.425142800643 -1.295739762913 -1.715179688896 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.425142800643 -1.295739762913 -1.715179688896 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.820761289152 -0.033046996457 0.538305496488 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.820761289152 -0.033046996457 0.538305496488 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.820761289152 -0.033046996457 0.538305496488 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.820761289152 -0.033046996457 0.538305496488 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 0.899584888614 2.614473924067 -3.165240249978 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 0.899584888614 2.614473924067 -3.165240249978 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.836818300138 -2.504079861597 -3.254178320696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.836818300138 -2.504079861597 -3.254178320696 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 5.024024015110 -0.061164205179 2.598719252600 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 5.024024015110 -0.061164205179 2.598719252600 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.698381835576 -0.026470505564 -0.366727812252 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.698381835576 -0.026470505564 -0.366727812252 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.425979276527 -2.185203358085 -0.263737738010 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.425979276527 -2.185203358085 -0.263737738010 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.425979276527 -2.185203358085 -0.263737738010 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.425979276527 -2.185203358085 -0.263737738010 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.442906870917 2.219718024252 -0.248625598125 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.442906870917 2.219718024252 -0.248625598125 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.442906870917 2.219718024252 -0.248625598125 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.442906870917 2.219718024252 -0.248625598125 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.5230165323 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.489248292 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-02 1.74D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.53D-05 1.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-07 4.65D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.67D-10 1.51D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-13 4.47D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 387 with 72 vectors. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17158 -19.17007 -10.28885 -10.23797 -10.23657 Alpha occ. eigenvalues -- -10.18559 -10.18538 -10.18505 -10.18469 -10.16891 Alpha occ. eigenvalues -- -10.16829 -1.09712 -1.00699 -0.83007 -0.76015 Alpha occ. eigenvalues -- -0.73568 -0.72952 -0.64336 -0.60837 -0.60628 Alpha occ. eigenvalues -- -0.58509 -0.52961 -0.49750 -0.49402 -0.47052 Alpha occ. eigenvalues -- -0.45471 -0.44726 -0.43398 -0.40855 -0.39708 Alpha occ. eigenvalues -- -0.39007 -0.38303 -0.36069 -0.35230 -0.34738 Alpha occ. eigenvalues -- -0.33559 -0.32268 -0.31736 -0.27758 -0.19605 Alpha occ. eigenvalues -- -0.18647 Alpha virt. eigenvalues -- -0.00482 0.01700 0.08114 0.10742 0.11116 Alpha virt. eigenvalues -- 0.11721 0.13064 0.13503 0.13761 0.15263 Alpha virt. eigenvalues -- 0.16779 0.17081 0.17527 0.17778 0.19783 Alpha virt. eigenvalues -- 0.20206 0.20246 0.24294 0.24375 0.24796 Alpha virt. eigenvalues -- 0.30577 0.31704 0.33635 0.37037 0.43495 Alpha virt. eigenvalues -- 0.47036 0.48223 0.48691 0.50353 0.52511 Alpha virt. eigenvalues -- 0.53294 0.54410 0.57052 0.57412 0.58071 Alpha virt. eigenvalues -- 0.58298 0.60657 0.62553 0.64723 0.65158 Alpha virt. eigenvalues -- 0.68076 0.69525 0.72583 0.73815 0.75651 Alpha virt. eigenvalues -- 0.76737 0.80578 0.81964 0.82300 0.83666 Alpha virt. eigenvalues -- 0.83849 0.84947 0.85340 0.86622 0.87624 Alpha virt. eigenvalues -- 0.88827 0.89117 0.89495 0.90313 0.92130 Alpha virt. eigenvalues -- 0.94769 0.96309 0.97077 0.98935 1.01651 Alpha virt. eigenvalues -- 1.04987 1.06129 1.12235 1.13161 1.13697 Alpha virt. eigenvalues -- 1.14005 1.19918 1.20055 1.24732 1.28074 Alpha virt. eigenvalues -- 1.32298 1.33354 1.40497 1.41774 1.44189 Alpha virt. eigenvalues -- 1.46557 1.47675 1.53420 1.54024 1.59505 Alpha virt. eigenvalues -- 1.63066 1.63585 1.69912 1.72322 1.74352 Alpha virt. eigenvalues -- 1.76106 1.78580 1.85751 1.87256 1.87620 Alpha virt. eigenvalues -- 1.89479 1.94146 1.95120 1.96720 1.97072 Alpha virt. eigenvalues -- 2.00429 2.00930 2.02778 2.04605 2.07550 Alpha virt. eigenvalues -- 2.09740 2.11482 2.19513 2.20636 2.22131 Alpha virt. eigenvalues -- 2.24025 2.26985 2.27699 2.30892 2.31801 Alpha virt. eigenvalues -- 2.36661 2.41279 2.43914 2.45383 2.46729 Alpha virt. eigenvalues -- 2.48136 2.50341 2.56170 2.59499 2.63469 Alpha virt. eigenvalues -- 2.64358 2.67461 2.69195 2.69725 2.74457 Alpha virt. eigenvalues -- 2.75313 2.79805 2.85806 2.89245 2.94280 Alpha virt. eigenvalues -- 3.12985 3.13780 4.01137 4.10724 4.12811 Alpha virt. eigenvalues -- 4.22915 4.28238 4.35898 4.37473 4.44824 Alpha virt. eigenvalues -- 4.50768 4.60216 4.86341 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17158 -19.17007 -10.28885 -10.23797 -10.23657 1 1 C 1S -0.00001 0.00003 -0.00002 -0.00003 -0.00008 2 2S -0.00003 0.00013 -0.00005 -0.00004 -0.00012 3 2PX -0.00001 0.00002 -0.00004 -0.00004 -0.00019 4 2PY -0.00002 -0.00001 0.00004 0.00003 0.00001 5 2PZ 0.00000 -0.00002 0.00001 0.00005 0.00001 6 3S 0.00028 -0.00094 0.00005 0.00044 -0.00019 7 3PX 0.00017 -0.00046 0.00023 0.00010 0.00047 8 3PY -0.00016 0.00007 -0.00014 -0.00007 0.00015 9 3PZ 0.00002 -0.00015 0.00007 0.00004 -0.00054 10 4XX -0.00001 0.00001 -0.00002 -0.00002 -0.00008 11 4YY 0.00000 0.00003 -0.00003 -0.00002 -0.00007 12 4ZZ 0.00000 0.00002 -0.00002 -0.00001 -0.00004 13 4XY -0.00001 -0.00001 0.00000 0.00003 0.00001 14 4XZ 0.00000 -0.00003 0.00002 -0.00001 -0.00002 15 4YZ 0.00000 0.00000 -0.00001 -0.00001 0.00005 16 2 C 1S 0.00003 -0.00001 -0.00002 -0.00009 0.00001 17 2S 0.00013 -0.00003 -0.00005 -0.00012 0.00003 18 2PX 0.00001 -0.00001 -0.00004 -0.00019 0.00005 19 2PY 0.00002 0.00002 -0.00004 -0.00002 -0.00002 20 2PZ -0.00002 0.00000 0.00000 0.00003 0.00004 21 3S -0.00094 0.00028 0.00008 -0.00006 0.00041 22 3PX -0.00046 0.00017 0.00021 0.00044 -0.00013 23 3PY -0.00006 0.00017 0.00018 -0.00013 0.00010 24 3PZ -0.00016 0.00002 0.00007 -0.00051 0.00027 25 4XX 0.00001 -0.00001 -0.00002 -0.00008 0.00002 26 4YY 0.00003 0.00000 -0.00003 -0.00007 0.00001 27 4ZZ 0.00002 0.00000 -0.00002 -0.00004 0.00001 28 4XY 0.00001 0.00001 0.00000 -0.00002 -0.00003 29 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00000 30 4YZ 0.00000 0.00000 0.00001 -0.00005 0.00003 31 3 C 1S -0.00002 0.00000 0.00003 -0.00021 0.00015 32 2S -0.00013 0.00002 0.00009 -0.00083 0.00054 33 2PX 0.00005 0.00001 0.00003 -0.00009 0.00000 34 2PY -0.00001 -0.00001 0.00004 -0.00012 0.00007 35 2PZ 0.00003 0.00001 0.00002 -0.00004 0.00003 36 3S 0.00094 -0.00027 -0.00068 0.00346 -0.00251 37 3PX -0.00014 -0.00007 -0.00019 0.00132 -0.00052 38 3PY 0.00037 -0.00015 -0.00042 0.00092 -0.00089 39 3PZ -0.00032 -0.00011 -0.00033 0.00013 -0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00009 0.00008 41 4YY -0.00001 -0.00001 0.00003 -0.00031 0.00013 42 4ZZ 0.00000 0.00000 0.00003 -0.00021 0.00012 43 4XY -0.00001 -0.00001 -0.00002 0.00014 -0.00007 44 4XZ 0.00001 -0.00001 -0.00002 -0.00012 0.00003 45 4YZ -0.00002 -0.00001 -0.00002 -0.00001 0.00001 46 4 C 1S 0.00002 -0.00001 -0.00002 -0.00019 0.00004 47 2S 0.00004 -0.00004 -0.00004 -0.00033 0.00016 48 2PX 0.00006 -0.00001 -0.00005 -0.00010 0.00000 49 2PY -0.00001 0.00000 -0.00001 -0.00003 -0.00004 50 2PZ -0.00002 0.00000 -0.00004 0.00019 -0.00005 51 3S -0.00057 0.00054 0.00067 0.00031 -0.00036 52 3PX -0.00006 0.00004 0.00004 0.00032 -0.00026 53 3PY -0.00020 0.00013 -0.00015 0.00073 -0.00083 54 3PZ 0.00023 -0.00015 -0.00017 0.00023 -0.00045 55 4XX 0.00007 -0.00002 -0.00004 -0.00020 0.00006 56 4YY 0.00004 -0.00001 -0.00002 -0.00017 0.00004 57 4ZZ 0.00003 -0.00001 0.00000 -0.00018 0.00003 58 4XY -0.00001 0.00001 -0.00002 0.00008 -0.00004 59 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00000 60 4YZ 0.00001 0.00000 0.00000 0.00003 0.00003 61 5 C 1S -0.00001 0.00002 -0.00002 -0.00005 -0.00019 62 2S -0.00004 0.00003 -0.00004 0.00001 -0.00037 63 2PX -0.00001 0.00005 -0.00005 -0.00005 -0.00009 64 2PY 0.00000 0.00001 0.00001 0.00005 0.00000 65 2PZ 0.00000 -0.00002 -0.00003 0.00004 0.00019 66 3S 0.00058 -0.00049 0.00065 -0.00014 0.00050 67 3PX 0.00004 -0.00005 0.00005 -0.00011 0.00039 68 3PY -0.00015 0.00018 0.00013 0.00042 -0.00104 69 3PZ -0.00017 0.00021 -0.00015 -0.00032 0.00034 70 4XX -0.00002 0.00006 -0.00004 -0.00004 -0.00021 71 4YY -0.00001 0.00004 -0.00002 -0.00004 -0.00017 72 4ZZ -0.00001 0.00002 0.00000 -0.00005 -0.00018 73 4XY -0.00001 0.00001 0.00001 0.00000 -0.00008 74 4XZ 0.00000 -0.00001 0.00001 -0.00002 -0.00003 75 4YZ 0.00000 -0.00001 0.00000 -0.00004 -0.00002 76 6 C 1S 0.00000 -0.00002 0.00003 0.00004 -0.00025 77 2S 0.00002 -0.00013 0.00009 0.00013 -0.00097 78 2PX 0.00001 0.00004 0.00003 -0.00004 -0.00008 79 2PY 0.00001 0.00000 -0.00004 -0.00002 0.00014 80 2PZ 0.00001 0.00003 0.00001 0.00001 -0.00005 81 3S -0.00028 0.00090 -0.00066 -0.00083 0.00409 82 3PX -0.00007 -0.00014 -0.00018 0.00011 0.00139 83 3PY 0.00015 -0.00033 0.00039 0.00046 -0.00115 84 3PZ -0.00010 -0.00034 -0.00026 -0.00017 0.00019 85 4XX -0.00001 0.00003 0.00004 0.00004 -0.00012 86 4YY -0.00001 -0.00001 0.00003 -0.00001 -0.00033 87 4ZZ 0.00000 0.00000 0.00003 0.00001 -0.00024 88 4XY 0.00001 0.00001 0.00002 0.00000 -0.00015 89 4XZ -0.00001 0.00001 -0.00002 -0.00002 -0.00013 90 4YZ 0.00001 0.00002 0.00001 -0.00001 0.00001 91 7 H 1S -0.00002 0.00007 -0.00002 -0.00001 -0.00006 92 2S 0.00001 -0.00002 0.00007 -0.00015 -0.00039 93 8 H 1S 0.00001 0.00001 0.00002 0.00003 -0.00003 94 2S -0.00009 0.00005 0.00010 0.00046 -0.00014 95 9 H 1S 0.00000 0.00000 0.00000 -0.00011 0.00004 96 2S 0.00006 -0.00003 -0.00013 -0.00014 0.00000 97 10 H 1S 0.00003 -0.00001 -0.00003 0.00004 0.00004 98 2S -0.00005 0.00002 -0.00008 -0.00017 0.00003 99 11 H 1S -0.00001 0.00002 -0.00003 0.00006 0.00002 100 2S 0.00002 -0.00004 -0.00008 -0.00004 -0.00016 101 12 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00012 102 2S -0.00002 0.00004 -0.00012 -0.00008 -0.00015 103 13 H 1S 0.00001 0.00001 0.00002 -0.00002 0.00004 104 2S 0.00005 -0.00010 0.00010 0.00008 0.00047 105 14 H 1S 0.00007 -0.00002 -0.00002 -0.00005 0.00002 106 2S -0.00002 0.00001 0.00006 -0.00044 0.00005 107 15 C 1S -0.00001 0.00001 -0.00012 0.22264 0.96777 108 2S 0.00005 0.00031 -0.00037 0.01045 0.04850 109 2PX -0.00005 0.00026 0.00005 0.00017 0.00051 110 2PY 0.00003 0.00016 0.00013 0.00029 0.00009 111 2PZ -0.00003 0.00021 0.00002 0.00013 0.00078 112 3S 0.00030 -0.00220 0.00087 0.00379 -0.01937 113 3PX 0.00052 -0.00115 0.00076 0.00005 0.00009 114 3PY -0.00007 -0.00073 -0.00037 -0.00292 0.00329 115 3PZ 0.00047 -0.00095 0.00066 0.00069 -0.00213 116 4XX -0.00003 0.00008 0.00010 -0.00217 -0.00858 117 4YY -0.00012 0.00009 -0.00004 -0.00232 -0.00840 118 4ZZ -0.00005 0.00003 -0.00005 -0.00217 -0.00856 119 4XY 0.00002 0.00007 -0.00004 0.00010 0.00004 120 4XZ -0.00001 0.00005 0.00017 0.00005 0.00028 121 4YZ 0.00003 0.00006 0.00001 -0.00006 -0.00004 122 16 C 1S 0.00001 -0.00001 -0.00012 0.96767 -0.22311 123 2S 0.00030 0.00006 -0.00039 0.04821 -0.01181 124 2PX 0.00026 -0.00005 0.00006 0.00054 -0.00008 125 2PY -0.00016 -0.00003 -0.00014 -0.00023 -0.00022 126 2PZ 0.00021 -0.00003 0.00002 0.00076 -0.00023 127 3S -0.00221 0.00023 0.00114 -0.01608 0.01173 128 3PX -0.00111 0.00053 0.00084 0.00011 0.00004 129 3PY 0.00068 0.00003 0.00061 -0.00184 0.00392 130 3PZ -0.00095 0.00048 0.00080 -0.00174 0.00160 131 4XX 0.00010 -0.00003 0.00011 -0.00864 0.00179 132 4YY 0.00010 -0.00011 -0.00003 -0.00859 0.00158 133 4ZZ 0.00004 -0.00005 -0.00006 -0.00862 0.00179 134 4XY -0.00007 -0.00002 0.00004 -0.00007 -0.00006 135 4XZ 0.00006 -0.00001 0.00018 0.00028 -0.00008 136 4YZ -0.00007 -0.00003 -0.00001 0.00006 0.00003 137 17 C 1S 0.00001 0.00001 0.99304 0.00001 0.00001 138 2S 0.00025 0.00017 0.04853 -0.00048 -0.00029 139 2PX -0.00017 -0.00015 -0.00083 -0.00010 -0.00006 140 2PY -0.00031 0.00029 -0.00007 0.00003 -0.00007 141 2PZ -0.00009 -0.00008 -0.00048 -0.00004 -0.00003 142 3S -0.00192 -0.00185 -0.01345 0.00233 0.00149 143 3PX 0.00052 0.00045 0.00024 -0.00107 -0.00071 144 3PY 0.00084 -0.00078 -0.00004 0.00011 -0.00014 145 3PZ 0.00024 0.00021 0.00021 -0.00086 -0.00052 146 4XX 0.00009 0.00012 -0.00874 0.00012 0.00008 147 4YY 0.00027 0.00032 -0.00876 0.00003 0.00001 148 4ZZ 0.00003 0.00005 -0.00876 -0.00006 -0.00004 149 4XY 0.00012 -0.00014 0.00005 0.00001 -0.00002 150 4XZ 0.00005 0.00006 0.00005 0.00018 0.00011 151 4YZ 0.00007 -0.00008 0.00003 0.00002 -0.00004 152 18 H 1S 0.00007 0.00009 0.00005 -0.00017 -0.00021 153 2S 0.00013 0.00002 0.00026 0.00090 0.00169 154 19 H 1S 0.00009 0.00007 0.00007 -0.00026 -0.00007 155 2S 0.00000 0.00013 0.00037 0.00188 0.00003 156 20 H 1S 0.00011 0.00012 -0.00015 -0.00005 -0.00003 157 2S 0.00006 0.00006 0.00262 0.00007 0.00003 158 21 H 1S 0.00010 0.00011 -0.00013 -0.00013 -0.00008 159 2S 0.00001 0.00003 0.00265 -0.00004 0.00000 160 22 O 1S 0.99270 0.00122 -0.00006 -0.00009 0.00010 161 2S 0.02574 0.00011 0.00007 -0.00005 0.00033 162 2PX -0.00017 0.00001 -0.00010 0.00012 -0.00001 163 2PY 0.00089 -0.00002 0.00000 0.00002 0.00006 164 2PZ -0.00021 0.00001 -0.00006 0.00005 0.00000 165 3S 0.01324 -0.00028 0.00084 0.00152 -0.00280 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111 2PZ 0.64381 112 3S 0.48580 113 3PX 0.26162 114 3PY 0.17183 115 3PZ 0.26041 116 4XX -0.00659 117 4YY 0.00627 118 4ZZ -0.00332 119 4XY 0.01250 120 4XZ 0.01144 121 4YZ 0.01398 122 16 C 1S 1.99217 123 2S 0.70306 124 2PX 0.60588 125 2PY 0.75233 126 2PZ 0.64974 127 3S 0.48752 128 3PX 0.26469 129 3PY 0.17510 130 3PZ 0.25511 131 4XX -0.00620 132 4YY 0.00477 133 4ZZ -0.00164 134 4XY 0.01231 135 4XZ 0.01174 136 4YZ 0.01348 137 17 C 1S 1.99194 138 2S 0.71178 139 2PX 0.68863 140 2PY 0.52310 141 2PZ 0.75926 142 3S 0.46067 143 3PX 0.20973 144 3PY 0.10369 145 3PZ 0.27489 146 4XX 0.01026 147 4YY 0.00300 148 4ZZ 0.01243 149 4XY 0.02136 150 4XZ 0.01092 151 4YZ 0.01401 152 18 H 1S 0.52957 153 2S 0.31020 154 19 H 1S 0.52868 155 2S 0.30945 156 20 H 1S 0.54039 157 2S 0.30670 158 21 H 1S 0.53979 159 2S 0.32355 160 22 O 1S 1.99234 161 2S 0.89869 162 2PX 0.91343 163 2PY 0.95894 164 2PZ 1.04300 165 3S 1.00785 166 3PX 0.49418 167 3PY 0.56000 168 3PZ 0.59533 169 4XX 0.00296 170 4YY -0.00114 171 4ZZ -0.00698 172 4XY 0.00863 173 4XZ 0.00407 174 4YZ 0.00612 175 23 O 1S 1.99240 176 2S 0.90188 177 2PX 0.90935 178 2PY 0.94594 179 2PZ 1.04308 180 3S 1.01901 181 3PX 0.49852 182 3PY 0.56153 183 3PZ 0.60049 184 4XX 0.00201 185 4YY -0.00038 186 4ZZ -0.00799 187 4XY 0.00847 188 4XZ 0.00406 189 4YZ 0.00593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075862 0.329307 -0.035027 -0.030413 -0.025004 0.370606 2 C 0.329307 5.076982 0.370705 -0.025160 -0.030213 -0.035306 3 C -0.035027 0.370705 4.995947 0.567229 -0.040333 -0.023371 4 C -0.030413 -0.025160 0.567229 4.871149 0.512743 -0.040549 5 C -0.025004 -0.030213 -0.040333 0.512743 4.868315 0.567502 6 C 0.370606 -0.035306 -0.023371 -0.040549 0.567502 4.995927 7 H 0.357088 -0.028504 0.001606 0.000905 0.003470 -0.037723 8 H -0.035286 0.368109 -0.034189 -0.005815 0.001882 0.002229 9 H 0.005230 -0.053132 0.361460 -0.038505 0.007084 0.000198 10 H -0.000122 0.005611 -0.049504 0.367031 -0.050577 0.005908 11 H 0.005623 -0.000125 0.005911 -0.050685 0.367014 -0.049492 12 H -0.053117 0.005222 0.000188 0.007080 -0.038468 0.361621 13 H 0.367952 -0.035419 0.002296 0.001859 -0.005799 -0.034176 14 H -0.028716 0.356699 -0.037644 0.003495 0.000895 0.001693 15 C -0.015694 -0.008737 -0.005501 -0.027271 -0.012623 0.107729 16 C -0.008876 -0.016363 0.108952 -0.013669 -0.026988 -0.005072 17 C -0.000012 -0.000008 0.000958 0.001600 0.001622 0.000840 18 H -0.002228 0.000165 0.001509 0.001067 -0.000359 -0.023504 19 H 0.000174 -0.002026 -0.024700 -0.000310 0.001134 0.001533 20 H -0.000007 -0.000007 0.000389 -0.000210 -0.000175 0.000385 21 H 0.000003 0.000003 -0.000090 0.000181 0.000180 -0.000082 22 O 0.000168 0.000379 -0.019798 0.001970 0.002254 -0.000144 23 O 0.000375 0.000159 -0.000077 0.002186 0.001780 -0.019565 7 8 9 10 11 12 1 C 0.357088 -0.035286 0.005230 -0.000122 0.005623 -0.053117 2 C -0.028504 0.368109 -0.053132 0.005611 -0.000125 0.005222 3 C 0.001606 -0.034189 0.361460 -0.049504 0.005911 0.000188 4 C 0.000905 -0.005815 -0.038505 0.367031 -0.050685 0.007080 5 C 0.003470 0.001882 0.007084 -0.050577 0.367014 -0.038468 6 C -0.037723 0.002229 0.000198 0.005908 -0.049492 0.361621 7 H 0.624965 0.004728 -0.000165 0.000016 -0.000186 -0.001181 8 H 0.004728 0.601979 -0.000558 -0.000058 -0.000001 -0.000110 9 H -0.000165 -0.000558 0.611026 -0.007931 -0.000146 -0.000004 10 H 0.000016 -0.000058 -0.007931 0.614668 -0.007092 -0.000146 11 H -0.000186 -0.000001 -0.000146 -0.007092 0.614322 -0.007944 12 H -0.001181 -0.000110 -0.000004 -0.000146 -0.007944 0.610537 13 H -0.043728 -0.010673 -0.000108 -0.000001 -0.000060 -0.000559 14 H -0.011518 -0.043424 -0.001190 -0.000186 0.000016 -0.000164 15 C -0.005037 0.000382 0.000939 0.000233 0.000213 -0.008757 16 C 0.000441 0.002095 -0.008920 0.000173 0.000240 0.000926 17 C -0.000009 0.000001 -0.000076 0.000085 0.000094 -0.000079 18 H 0.007435 0.000015 -0.000041 0.000010 -0.000102 0.000021 19 H -0.000517 -0.000266 0.000052 -0.000105 0.000011 -0.000044 20 H -0.000001 0.000000 0.000003 0.000196 0.000190 0.000002 21 H 0.000000 0.000000 0.000000 0.000001 0.000001 0.000000 22 O -0.000004 -0.000024 0.000721 0.000305 -0.000018 -0.000012 23 O 0.000144 -0.000001 -0.000011 -0.000015 0.000294 0.000755 13 14 15 16 17 18 1 C 0.367952 -0.028716 -0.015694 -0.008876 -0.000012 -0.002228 2 C -0.035419 0.356699 -0.008737 -0.016363 -0.000008 0.000165 3 C 0.002296 -0.037644 -0.005501 0.108952 0.000958 0.001509 4 C 0.001859 0.003495 -0.027271 -0.013669 0.001600 0.001067 5 C -0.005799 0.000895 -0.012623 -0.026988 0.001622 -0.000359 6 C -0.034176 0.001693 0.107729 -0.005072 0.000840 -0.023504 7 H -0.043728 -0.011518 -0.005037 0.000441 -0.000009 0.007435 8 H -0.010673 -0.043424 0.000382 0.002095 0.000001 0.000015 9 H -0.000108 -0.001190 0.000939 -0.008920 -0.000076 -0.000041 10 H -0.000001 -0.000186 0.000233 0.000173 0.000085 0.000010 11 H -0.000060 0.000016 0.000213 0.000240 0.000094 -0.000102 12 H -0.000559 -0.000164 -0.008757 0.000926 -0.000079 0.000021 13 H 0.602842 0.004732 0.002026 0.000390 0.000001 -0.000234 14 H 0.004732 0.625382 0.000467 -0.005196 -0.000011 -0.000476 15 C 0.002026 0.000467 4.908077 0.514715 -0.060879 0.366942 16 C 0.000390 -0.005196 0.514715 4.914514 -0.063114 -0.043484 17 C 0.000001 -0.000011 -0.060879 -0.063114 4.668819 0.006111 18 H -0.000234 -0.000476 0.366942 -0.043484 0.006111 0.563142 19 H 0.000015 0.007768 -0.044207 0.364912 0.005573 -0.000590 20 H 0.000000 -0.000001 0.004252 0.004442 0.366886 -0.000329 21 H 0.000000 0.000000 0.005039 0.005143 0.348625 0.000317 22 O -0.000001 0.000142 -0.040020 0.233846 0.265489 0.002225 23 O -0.000024 -0.000004 0.234751 -0.039024 0.253150 -0.037842 19 20 21 22 23 1 C 0.000174 -0.000007 0.000003 0.000168 0.000375 2 C -0.002026 -0.000007 0.000003 0.000379 0.000159 3 C -0.024700 0.000389 -0.000090 -0.019798 -0.000077 4 C -0.000310 -0.000210 0.000181 0.001970 0.002186 5 C 0.001134 -0.000175 0.000180 0.002254 0.001780 6 C 0.001533 0.000385 -0.000082 -0.000144 -0.019565 7 H -0.000517 -0.000001 0.000000 -0.000004 0.000144 8 H -0.000266 0.000000 0.000000 -0.000024 -0.000001 9 H 0.000052 0.000003 0.000000 0.000721 -0.000011 10 H -0.000105 0.000196 0.000001 0.000305 -0.000015 11 H 0.000011 0.000190 0.000001 -0.000018 0.000294 12 H -0.000044 0.000002 0.000000 -0.000012 0.000755 13 H 0.000015 0.000000 0.000000 -0.000001 -0.000024 14 H 0.007768 -0.000001 0.000000 0.000142 -0.000004 15 C -0.044207 0.004252 0.005039 -0.040020 0.234751 16 C 0.364912 0.004442 0.005143 0.233846 -0.039024 17 C 0.005573 0.366886 0.348625 0.265489 0.253150 18 H -0.000590 -0.000329 0.000317 0.002225 -0.037842 19 H 0.562465 -0.000343 0.000383 -0.034821 0.002030 20 H -0.000343 0.614575 -0.069621 -0.038579 -0.034955 21 H 0.000383 -0.069621 0.661775 -0.045109 -0.043411 22 O -0.034821 -0.038579 -0.045109 8.187922 -0.039478 23 O 0.002030 -0.034955 -0.043411 -0.039478 8.203082 Mulliken charges: 1 1 C -0.277885 2 C -0.278342 3 C -0.146918 4 C -0.105909 5 C -0.105337 6 C -0.147186 7 H 0.127775 8 H 0.148985 9 H 0.124074 10 H 0.121499 11 H 0.121922 12 H 0.124232 13 H 0.148670 14 H 0.127241 15 C 0.082961 16 C 0.079917 17 C 0.204333 18 H 0.160230 19 H 0.161879 20 H 0.152909 21 H 0.136662 22 O -0.477414 23 O -0.484297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001440 2 C -0.002116 3 C -0.022844 4 C 0.015590 5 C 0.016585 6 C -0.022954 15 C 0.243191 16 C 0.241796 17 C 0.493904 22 O -0.477414 23 O -0.484297 APT charges: 1 1 C -0.926975 2 C -0.928203 3 C -0.552000 4 C -0.458413 5 C -0.458140 6 C -0.550383 7 H 0.388412 8 H 0.581218 9 H 0.474441 10 H 0.484274 11 H 0.484362 12 H 0.474203 13 H 0.581478 14 H 0.389602 15 C -0.385517 16 C -0.378410 17 C -0.639889 18 H 0.486190 19 H 0.476992 20 H 0.428509 21 H 0.599268 22 O -0.283810 23 O -0.287212 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042915 2 C 0.042616 3 C -0.077558 4 C 0.025862 5 C 0.026222 6 C -0.076179 15 C 0.100674 16 C 0.098582 17 C 0.387889 22 O -0.283810 23 O -0.287212 Electronic spatial extent (au): = 1489.3016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1161 Y= -0.0532 Z= -0.9255 Tot= 0.9343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7953 YY= -66.4203 ZZ= -62.1546 XY= -0.2056 XZ= 3.2493 YZ= -0.0118 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3281 YY= -2.2969 ZZ= 1.9688 XY= -0.2056 XZ= 3.2493 YZ= -0.0118 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.6216 YYY= 0.1089 ZZZ= -1.5866 XYY= -4.2272 XXY= -0.4565 XXZ= 0.9269 XZZ= 11.0961 YZZ= -0.0843 YYZ= -2.9114 XYZ= -0.1842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1034.5953 YYYY= -457.0527 ZZZZ= -379.0471 XXXY= -1.3684 XXXZ= 18.7481 YYYX= -0.1801 YYYZ= -0.2118 ZZZX= 9.4821 ZZZY= 0.2377 XXYY= -281.8330 XXZZ= -256.0821 YYZZ= -135.5340 XXYZ= -0.0839 YYXZ= 1.3504 ZZXY= -0.0608 N-N= 6.475230165323D+02 E-N=-2.460099703470D+03 KE= 4.958129695790D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171580 29.026282 2 O -19.170065 29.027117 3 O -10.288855 15.888959 4 O -10.237969 15.883908 5 O -10.236571 15.888674 6 O -10.185588 15.882044 7 O -10.185381 15.886963 8 O -10.185050 15.888850 9 O -10.184690 15.887976 10 O -10.168913 15.877593 11 O -10.168288 15.885049 12 O -1.097116 2.296949 13 O -1.006989 2.774338 14 O -0.830073 1.393920 15 O -0.760150 1.726210 16 O -0.735681 1.473586 17 O -0.729523 1.511962 18 O -0.643356 1.883654 19 O -0.608366 1.704626 20 O -0.606284 1.489968 21 O -0.585087 1.405432 22 O -0.529606 1.313272 23 O -0.497501 1.155127 24 O -0.494017 1.051747 25 O -0.470517 1.358766 26 O -0.454711 1.184628 27 O -0.447256 1.483576 28 O -0.433977 1.555005 29 O -0.408548 1.379598 30 O -0.397080 1.220051 31 O -0.390066 1.493257 32 O -0.383035 1.519023 33 O -0.360692 1.358992 34 O -0.352296 2.449705 35 O -0.347382 1.405645 36 O -0.335585 1.926581 37 O -0.322683 1.409715 38 O -0.317359 1.378014 39 O -0.277583 1.452766 40 O -0.196045 1.365827 41 O -0.186470 1.761131 42 V -0.004822 1.487283 43 V 0.016998 1.619277 44 V 0.081135 0.908041 45 V 0.107422 1.703069 46 V 0.111160 1.237786 47 V 0.117207 0.932931 48 V 0.130640 1.035542 49 V 0.135026 1.224791 50 V 0.137609 1.779324 51 V 0.152632 1.428478 52 V 0.167790 1.312194 53 V 0.170805 1.190980 54 V 0.175275 1.545462 55 V 0.177782 1.919011 56 V 0.197827 1.266037 57 V 0.202060 1.682021 58 V 0.202465 1.472724 59 V 0.242944 1.360752 60 V 0.243753 1.433710 61 V 0.247962 1.289018 62 V 0.305770 1.658963 63 V 0.317039 1.461015 64 V 0.336349 1.807263 65 V 0.370371 2.385760 66 V 0.434947 1.964869 67 V 0.470360 1.807654 68 V 0.482230 1.861518 69 V 0.486912 1.781361 70 V 0.503532 1.872328 71 V 0.525105 2.324454 72 V 0.532938 1.825822 73 V 0.544098 2.660477 74 V 0.570520 2.023727 75 V 0.574116 2.118464 76 V 0.580709 1.927175 77 V 0.582984 2.250897 78 V 0.606571 2.026150 79 V 0.625530 1.940286 80 V 0.647235 2.543486 81 V 0.651575 2.596066 82 V 0.680759 2.401628 83 V 0.695253 2.242330 84 V 0.725826 2.426301 85 V 0.738151 2.494360 86 V 0.756512 2.419048 87 V 0.767368 2.302460 88 V 0.805776 2.688881 89 V 0.819636 2.586329 90 V 0.823000 2.487960 91 V 0.836656 2.549957 92 V 0.838487 2.454745 93 V 0.849466 2.726397 94 V 0.853402 2.535289 95 V 0.866220 2.760236 96 V 0.876235 2.481891 97 V 0.888275 2.765561 98 V 0.891175 2.714208 99 V 0.894951 2.416838 100 V 0.903129 2.665178 101 V 0.921301 2.624465 102 V 0.947691 2.584652 103 V 0.963089 2.721244 104 V 0.970774 2.565123 105 V 0.989354 2.537955 106 V 1.016510 2.708010 107 V 1.049871 2.475601 108 V 1.061289 2.919981 109 V 1.122354 2.530790 110 V 1.131615 2.591860 111 V 1.136966 2.528773 112 V 1.140054 2.927526 113 V 1.199185 2.686329 114 V 1.200551 2.472962 115 V 1.247321 2.430911 116 V 1.280745 2.443326 117 V 1.322982 2.511329 118 V 1.333536 3.150080 119 V 1.404968 2.552253 120 V 1.417742 2.604415 121 V 1.441886 2.592462 122 V 1.465574 2.614320 123 V 1.476745 2.625949 124 V 1.534202 2.754254 125 V 1.540244 2.841049 126 V 1.595046 2.783444 127 V 1.630659 2.798997 128 V 1.635849 2.827033 129 V 1.699117 2.902588 130 V 1.723216 2.858079 131 V 1.743523 2.867932 132 V 1.761061 3.105746 133 V 1.785805 3.031605 134 V 1.857507 3.087964 135 V 1.872555 3.340584 136 V 1.876203 3.232471 137 V 1.894788 3.279032 138 V 1.941461 3.337824 139 V 1.951198 3.639262 140 V 1.967195 3.408527 141 V 1.970719 3.417624 142 V 2.004290 3.658293 143 V 2.009296 3.548654 144 V 2.027783 3.563417 145 V 2.046048 3.577458 146 V 2.075505 3.493218 147 V 2.097401 3.482921 148 V 2.114823 3.520521 149 V 2.195132 3.706677 150 V 2.206360 3.543312 151 V 2.221314 3.652536 152 V 2.240254 3.495069 153 V 2.269846 3.526092 154 V 2.276986 3.601925 155 V 2.308920 3.693948 156 V 2.318014 3.595660 157 V 2.366607 3.753912 158 V 2.412795 3.846630 159 V 2.439138 3.743666 160 V 2.453833 3.844963 161 V 2.467295 3.887614 162 V 2.481356 3.839139 163 V 2.503407 4.026013 164 V 2.561704 3.943415 165 V 2.594985 4.412438 166 V 2.634685 4.405466 167 V 2.643584 4.255817 168 V 2.674613 4.223500 169 V 2.691955 4.390908 170 V 2.697254 4.324367 171 V 2.744566 4.257227 172 V 2.753130 4.307662 173 V 2.798055 4.602171 174 V 2.858064 4.512286 175 V 2.892454 4.619885 176 V 2.942798 4.757442 177 V 3.129846 4.934721 178 V 3.137801 4.878771 179 V 4.011372 10.886114 180 V 4.107237 10.774453 181 V 4.128112 10.140182 182 V 4.229154 10.341462 183 V 4.282380 10.224881 184 V 4.358984 10.432850 185 V 4.374727 10.263796 186 V 4.448239 10.386077 187 V 4.507683 10.505057 188 V 4.602163 10.564372 189 V 4.863414 11.497890 Total kinetic energy from orbitals= 4.958129695790D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.479 0.504 178.365 -16.994 -0.252 166.255 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138873 -0.000037635 -0.000227175 2 6 0.000291151 0.000070262 -0.000080545 3 6 -0.000063186 0.000053855 0.000293234 4 6 -0.000270813 -0.000287168 -0.000029150 5 6 -0.000085859 0.000032429 -0.000105589 6 6 0.000022328 0.000015073 -0.000005855 7 1 0.000035918 -0.000062468 0.000113473 8 1 0.000008458 -0.000038776 0.000051390 9 1 0.000078114 0.000006102 -0.000036780 10 1 0.000144702 -0.000001488 -0.000049005 11 1 0.000142210 0.000013440 -0.000046971 12 1 0.000063135 -0.000043903 -0.000018927 13 1 -0.000011978 0.000002204 0.000089320 14 1 0.000016546 0.000026073 -0.000002197 15 6 0.000621734 0.009008878 -0.003211030 16 6 -0.000498165 0.001649383 -0.001050947 17 6 -0.001596991 0.009552148 -0.003260020 18 1 -0.004637809 -0.003486304 -0.002021069 19 1 -0.000264746 0.000240694 0.000025624 20 1 -0.001526109 0.001547927 -0.000774991 21 1 -0.001166797 0.000409032 0.000156623 22 8 0.000957466 0.004003557 0.001945599 23 8 0.007601819 -0.022673315 0.008244989 ------------------------------------------------------------------- Cartesian Forces: Max 0.022673315 RMS 0.003624023 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014755073 RMS 0.001502881 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02832 -0.00013 0.00041 0.00255 0.00312 Eigenvalues --- 0.00493 0.00837 0.01261 0.01400 0.01444 Eigenvalues --- 0.01610 0.01632 0.01978 0.01983 0.02547 Eigenvalues --- 0.02758 0.03099 0.03242 0.03497 0.03623 Eigenvalues --- 0.03887 0.03941 0.04385 0.04846 0.05042 Eigenvalues --- 0.05644 0.05956 0.06967 0.07141 0.08326 Eigenvalues --- 0.08937 0.09515 0.09892 0.11064 0.11534 Eigenvalues --- 0.11828 0.12104 0.12982 0.14632 0.16750 Eigenvalues --- 0.21933 0.22638 0.24077 0.24656 0.28469 Eigenvalues --- 0.29547 0.29729 0.31532 0.32495 0.32640 Eigenvalues --- 0.32830 0.32998 0.34212 0.35292 0.35369 Eigenvalues --- 0.35386 0.35546 0.35731 0.35880 0.40838 Eigenvalues --- 0.41957 0.42592 0.43787 Eigenvectors required to have negative eigenvalues: R10 R16 D77 D75 D90 1 -0.55085 -0.54625 0.15909 -0.15757 -0.13828 D84 D34 D53 D22 D10 1 0.12983 -0.12507 0.12355 0.11843 -0.11770 RFO step: Lambda0=7.075477051D-07 Lambda=-2.43239447D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05160712 RMS(Int)= 0.02500640 Iteration 2 RMS(Cart)= 0.03253602 RMS(Int)= 0.00361360 Iteration 3 RMS(Cart)= 0.00163724 RMS(Int)= 0.00329428 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00329428 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00329428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94403 0.00046 0.00000 -0.00089 0.00133 2.94536 R2 2.86252 0.00039 0.00000 -0.00046 0.00000 2.86252 R3 2.07565 -0.00056 0.00000 -0.00010 -0.00029 2.07536 R4 2.07633 0.00003 0.00000 0.00001 0.00001 2.07633 R5 2.86323 0.00011 0.00000 -0.00145 -0.00065 2.86258 R6 2.07617 0.00002 0.00000 0.00014 0.00014 2.07630 R7 2.07555 -0.00009 0.00000 0.00012 -0.00013 2.07542 R8 2.61445 -0.00065 0.00000 -0.00161 -0.00205 2.61240 R9 2.05780 0.00001 0.00000 0.00012 0.00012 2.05792 R10 4.35141 0.00024 0.00000 -0.01348 -0.01363 4.33778 R11 2.66697 -0.00056 0.00000 -0.00001 -0.00105 2.66592 R12 2.05462 0.00002 0.00000 -0.00075 -0.00075 2.05387 R13 2.61339 -0.00025 0.00000 -0.00060 -0.00115 2.61224 R14 2.05470 0.00003 0.00000 -0.00072 -0.00072 2.05399 R15 2.05774 -0.00003 0.00000 0.00012 0.00012 2.05787 R16 4.36970 0.00006 0.00000 -0.02776 -0.02741 4.34230 R17 4.46207 -0.00074 0.00000 -0.01679 -0.01679 4.44529 R18 4.42251 0.00001 0.00000 0.01962 0.01926 4.44177 R19 2.61217 -0.00345 0.00000 0.00200 0.00134 2.61350 R20 2.04282 0.00063 0.00000 0.00080 0.00076 2.04358 R21 2.62465 0.00135 0.00000 0.00830 0.00905 2.63369 R22 2.04322 0.00000 0.00000 0.00105 0.00105 2.04426 R23 2.62701 0.00166 0.00000 0.00596 0.00556 2.63257 R24 2.07061 -0.00094 0.00000 -0.00600 -0.00600 2.06460 R25 2.08437 -0.00112 0.00000 0.00737 0.00737 2.09174 R26 2.68709 -0.00143 0.00000 -0.00571 -0.00695 2.68014 R27 2.75548 -0.01476 0.00000 -0.08061 -0.08021 2.67527 A1 1.96894 -0.00041 0.00000 0.00010 -0.00011 1.96884 A2 1.93716 -0.00031 0.00000 -0.00116 -0.00067 1.93649 A3 1.90495 0.00032 0.00000 0.00123 0.00124 1.90619 A4 1.92328 0.00055 0.00000 -0.00044 -0.00063 1.92266 A5 1.88626 -0.00001 0.00000 0.00009 0.00009 1.88635 A6 1.83779 -0.00011 0.00000 0.00025 0.00014 1.83792 A7 1.96893 0.00002 0.00000 -0.00003 -0.00051 1.96842 A8 1.90526 0.00015 0.00000 0.00091 0.00104 1.90630 A9 1.93686 -0.00011 0.00000 -0.00030 0.00005 1.93691 A10 1.88553 -0.00017 0.00000 0.00113 0.00118 1.88671 A11 1.92343 0.00007 0.00000 -0.00148 -0.00134 1.92209 A12 1.83841 0.00003 0.00000 -0.00017 -0.00034 1.83807 A13 2.10341 0.00003 0.00000 0.00453 0.00421 2.10762 A14 2.02315 0.00024 0.00000 0.00002 0.00098 2.02413 A15 1.64321 -0.00010 0.00000 0.00555 0.00504 1.64826 A16 2.07680 -0.00027 0.00000 -0.00078 -0.00146 2.07534 A17 1.70700 -0.00006 0.00000 -0.01552 -0.01535 1.69165 A18 1.73619 0.00018 0.00000 0.00170 0.00200 1.73820 A19 2.06817 -0.00002 0.00000 0.00025 0.00084 2.06901 A20 2.09738 -0.00001 0.00000 -0.00046 -0.00073 2.09665 A21 2.09126 -0.00003 0.00000 -0.00100 -0.00139 2.08987 A22 2.06934 0.00030 0.00000 -0.00045 0.00004 2.06937 A23 2.09097 -0.00020 0.00000 -0.00060 -0.00091 2.09006 A24 2.09687 -0.00017 0.00000 0.00000 -0.00024 2.09663 A25 2.10565 -0.00011 0.00000 0.00182 0.00156 2.10721 A26 2.02371 0.00048 0.00000 -0.00014 0.00061 2.02432 A27 1.63929 -0.00004 0.00000 0.00916 0.00876 1.64806 A28 2.07739 -0.00035 0.00000 -0.00113 -0.00167 2.07572 A29 1.70274 -0.00019 0.00000 -0.01024 -0.00985 1.69289 A30 1.73636 0.00020 0.00000 0.00023 0.00032 1.73668 A31 1.77707 -0.00030 0.00000 -0.00752 -0.00740 1.76967 A32 1.77334 -0.00015 0.00000 -0.00274 -0.00293 1.77041 A33 1.86542 0.00044 0.00000 0.00114 0.00084 1.86626 A34 1.55052 -0.00038 0.00000 -0.00120 -0.00118 1.54935 A35 1.80515 0.00125 0.00000 -0.03381 -0.02999 1.77516 A36 2.24615 -0.00072 0.00000 -0.02035 -0.01937 2.22678 A37 1.93376 -0.00428 0.00000 -0.03155 -0.03753 1.89623 A38 1.96001 0.00472 0.00000 0.07334 0.07636 2.03637 A39 1.87005 0.00028 0.00000 0.00093 0.00159 1.87165 A40 1.54919 -0.00023 0.00000 -0.00044 -0.00054 1.54865 A41 1.80314 0.00010 0.00000 -0.03751 -0.03604 1.76710 A42 2.21693 0.00017 0.00000 0.00470 0.00529 2.22222 A43 1.90462 -0.00129 0.00000 -0.00600 -0.01186 1.89276 A44 2.02109 0.00114 0.00000 0.02116 0.02514 2.04623 A45 1.92163 0.00087 0.00000 0.00700 0.00674 1.92836 A46 1.91462 0.00109 0.00000 -0.00906 -0.00470 1.90992 A47 1.92236 -0.00148 0.00000 -0.00803 -0.00215 1.92021 A48 1.91825 0.00104 0.00000 0.00409 0.00906 1.92731 A49 1.90060 0.00028 0.00000 0.01548 0.01890 1.91950 A50 1.88599 -0.00185 0.00000 -0.00960 -0.02869 1.85730 A51 1.79146 0.00082 0.00000 0.01842 0.01802 1.80948 A52 1.81683 0.00016 0.00000 -0.00858 -0.00866 1.80817 A53 1.86406 0.00102 0.00000 -0.01594 -0.03875 1.82531 A54 1.83007 0.00634 0.00000 0.01946 -0.00410 1.82597 D1 -0.00668 0.00008 0.00000 0.00886 0.00890 0.00222 D2 2.08967 -0.00001 0.00000 0.01089 0.01077 2.10044 D3 -2.17486 0.00005 0.00000 0.01106 0.01100 -2.16386 D4 2.16156 0.00026 0.00000 0.00747 0.00748 2.16904 D5 -2.02527 0.00017 0.00000 0.00950 0.00935 -2.01592 D6 -0.00662 0.00023 0.00000 0.00967 0.00958 0.00296 D7 -2.10375 0.00014 0.00000 0.00784 0.00800 -2.09575 D8 -0.00740 0.00004 0.00000 0.00987 0.00987 0.00247 D9 2.01125 0.00011 0.00000 0.01004 0.01010 2.02135 D10 -0.54828 -0.00011 0.00000 -0.00152 -0.00151 -0.54979 D11 3.00731 -0.00008 0.00000 -0.00263 -0.00240 3.00491 D12 1.21767 -0.00037 0.00000 -0.00757 -0.00740 1.21027 D13 -2.72412 0.00018 0.00000 0.00026 -0.00007 -2.72419 D14 0.83147 0.00021 0.00000 -0.00085 -0.00096 0.83051 D15 -0.95817 -0.00008 0.00000 -0.00579 -0.00596 -0.96413 D16 1.55949 0.00003 0.00000 0.00015 0.00004 1.55953 D17 -1.16810 0.00005 0.00000 -0.00097 -0.00085 -1.16895 D18 -2.95775 -0.00024 0.00000 -0.00591 -0.00584 -2.96359 D19 -1.58212 0.00044 0.00000 0.00719 0.00754 -1.57458 D20 0.61185 0.00009 0.00000 0.00615 0.00645 0.61830 D21 2.64197 0.00028 0.00000 0.00618 0.00633 2.64830 D22 0.55970 0.00014 0.00000 -0.01227 -0.01241 0.54729 D23 -3.00463 0.00008 0.00000 -0.00308 -0.00330 -3.00793 D24 -1.21326 0.00027 0.00000 0.00169 0.00174 -1.21152 D25 -1.54795 0.00005 0.00000 -0.01416 -0.01419 -1.56215 D26 1.17090 -0.00001 0.00000 -0.00497 -0.00509 1.16581 D27 2.96227 0.00018 0.00000 -0.00020 -0.00004 2.96223 D28 2.73525 0.00007 0.00000 -0.01381 -0.01374 2.72151 D29 -0.82908 0.00000 0.00000 -0.00462 -0.00463 -0.83371 D30 0.96228 0.00019 0.00000 0.00015 0.00042 0.96270 D31 1.57003 -0.00011 0.00000 0.00716 0.00672 1.57675 D32 -0.62380 -0.00011 0.00000 0.00850 0.00833 -0.61548 D33 -2.65347 0.00004 0.00000 0.00799 0.00779 -2.64569 D34 -0.58759 -0.00024 0.00000 0.00764 0.00745 -0.58014 D35 2.79909 0.00007 0.00000 0.01327 0.01342 2.81252 D36 2.98950 -0.00029 0.00000 -0.00207 -0.00255 2.98695 D37 0.09300 0.00001 0.00000 0.00356 0.00343 0.09642 D38 1.14953 -0.00039 0.00000 0.00565 0.00485 1.15438 D39 -1.74697 -0.00008 0.00000 0.01129 0.01082 -1.73615 D40 1.13038 0.00005 0.00000 -0.00811 -0.00772 1.12266 D41 -1.11375 -0.00010 0.00000 -0.01317 -0.01352 -1.12727 D42 3.14054 -0.00123 0.00000 -0.03142 -0.03612 3.10442 D43 -0.99175 0.00005 0.00000 -0.01125 -0.01045 -1.00219 D44 3.04731 -0.00011 0.00000 -0.01631 -0.01625 3.03107 D45 1.01842 -0.00123 0.00000 -0.03456 -0.03885 0.97957 D46 -3.10807 0.00030 0.00000 -0.00656 -0.00522 -3.11329 D47 0.93100 0.00015 0.00000 -0.01162 -0.01102 0.91998 D48 -1.09790 -0.00098 0.00000 -0.02987 -0.03362 -1.13152 D49 0.00158 0.00002 0.00000 0.00043 0.00044 0.00202 D50 -2.89740 0.00033 0.00000 0.00523 0.00549 -2.89191 D51 2.89897 -0.00028 0.00000 -0.00511 -0.00542 2.89355 D52 -0.00001 0.00002 0.00000 -0.00031 -0.00037 -0.00038 D53 0.58185 0.00023 0.00000 -0.00395 -0.00372 0.57813 D54 -2.98623 0.00040 0.00000 -0.00254 -0.00225 -2.98848 D55 -1.14850 0.00042 0.00000 -0.00886 -0.00833 -1.15683 D56 -2.80320 -0.00008 0.00000 -0.00885 -0.00889 -2.81209 D57 -0.08809 0.00009 0.00000 -0.00745 -0.00742 -0.09551 D58 1.74964 0.00011 0.00000 -0.01377 -0.01350 1.73614 D59 -1.12654 -0.00025 0.00000 -0.00211 -0.00264 -1.12918 D60 1.14830 -0.00107 0.00000 -0.02409 -0.02361 1.12469 D61 3.11470 0.00380 0.00000 0.04860 0.05219 -3.11629 D62 0.99638 -0.00040 0.00000 -0.00010 -0.00095 0.99542 D63 -3.01196 -0.00122 0.00000 -0.02208 -0.02192 -3.03389 D64 -1.04557 0.00365 0.00000 0.05061 0.05388 -0.99169 D65 3.11217 -0.00077 0.00000 -0.00405 -0.00530 3.10687 D66 -0.89617 -0.00158 0.00000 -0.02602 -0.02627 -0.92244 D67 1.07023 0.00329 0.00000 0.04667 0.04953 1.11976 D68 0.36861 -0.00042 0.00000 -0.02694 -0.02700 0.34161 D69 -0.33293 -0.00014 0.00000 -0.01265 -0.01292 -0.34585 D70 -0.00270 0.00004 0.00000 0.00643 0.00653 0.00383 D71 1.77389 0.00005 0.00000 0.00884 0.00966 1.78354 D72 -1.94396 0.00039 0.00000 0.05214 0.05256 -1.89140 D73 -1.79114 0.00052 0.00000 0.01700 0.01671 -1.77444 D74 -0.01456 0.00053 0.00000 0.01941 0.01983 0.00527 D75 2.55078 0.00087 0.00000 0.06271 0.06273 2.61351 D76 1.95232 -0.00031 0.00000 -0.04778 -0.04499 1.90733 D77 -2.55428 -0.00031 0.00000 -0.04537 -0.04186 -2.59614 D78 0.01106 0.00004 0.00000 -0.00207 0.00104 0.01209 D79 -0.66108 0.00025 0.00000 0.01372 0.01375 -0.64734 D80 1.27358 0.00030 0.00000 0.00843 0.00854 1.28213 D81 -2.47705 -0.00134 0.00000 0.04488 0.04080 -2.43625 D82 2.04703 -0.00029 0.00000 0.19123 0.19113 2.23816 D83 0.05376 0.00040 0.00000 0.22127 0.21972 0.27348 D84 -2.58989 0.00111 0.00000 0.19521 0.19537 -2.39452 D85 0.64280 0.00013 0.00000 0.00672 0.00713 0.64993 D86 -1.28881 -0.00009 0.00000 0.00465 0.00413 -1.28468 D87 2.46149 0.00024 0.00000 -0.03321 -0.03121 2.43028 D88 -2.05841 0.00002 0.00000 -0.20424 -0.19940 -2.25781 D89 -0.07314 -0.00014 0.00000 -0.22376 -0.21885 -0.29199 D90 2.56413 -0.00009 0.00000 -0.19068 -0.18661 2.37752 D91 2.20179 -0.00195 0.00000 0.33784 0.33354 2.53534 D92 -1.96619 0.00049 0.00000 0.34333 0.34469 -1.62150 D93 0.10569 0.00033 0.00000 0.35866 0.35549 0.46118 D94 -2.18893 0.00019 0.00000 -0.33408 -0.33212 -2.52105 D95 1.98538 -0.00014 0.00000 -0.34751 -0.35126 1.63412 D96 -0.09770 -0.00049 0.00000 -0.35565 -0.35595 -0.45365 Item Value Threshold Converged? Maximum Force 0.014755 0.000450 NO RMS Force 0.001503 0.000300 NO Maximum Displacement 0.598809 0.001800 NO RMS Displacement 0.081456 0.001200 NO Predicted change in Energy=-1.663088D-03 Optimization stopped. -- Wrong number of Negative eigenvalues: Desired= 1 Actual= 2 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5586 -DE/DX = 0.0005 ! ! R2 R(1,6) 1.5148 -DE/DX = 0.0004 ! ! R3 R(1,7) 1.0982 -DE/DX = -0.0006 ! ! R4 R(1,13) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5148 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0983 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.3824 -DE/DX = -0.0007 ! ! R9 R(3,9) 1.089 -DE/DX = 0.0 ! ! R10 R(3,16) 2.2955 -DE/DX = 0.0002 ! ! R11 R(4,5) 1.4107 -DE/DX = -0.0006 ! ! R12 R(4,10) 1.0869 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3823 -DE/DX = -0.0003 ! ! R14 R(5,11) 1.0869 -DE/DX = 0.0 ! ! R15 R(6,12) 1.089 -DE/DX = 0.0 ! ! R16 R(6,15) 2.2978 -DE/DX = 0.0001 ! ! R17 R(7,18) 2.3523 -DE/DX = -0.0007 ! ! R18 R(14,19) 2.3505 -DE/DX = 0.0 ! ! R19 R(15,16) 1.383 -DE/DX = -0.0034 ! ! R20 R(15,18) 1.0814 -DE/DX = 0.0006 ! ! R21 R(15,23) 1.3937 -DE/DX = 0.0013 ! ! R22 R(16,19) 1.0818 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3931 -DE/DX = 0.0017 ! ! R24 R(17,20) 1.0925 -DE/DX = -0.0009 ! ! R25 R(17,21) 1.1069 -DE/DX = -0.0011 ! ! R26 R(17,22) 1.4183 -DE/DX = -0.0014 ! ! R27 R(17,23) 1.4157 -DE/DX = -0.0148 ! ! A1 A(2,1,6) 112.8061 -DE/DX = -0.0004 ! ! A2 A(2,1,7) 110.9525 -DE/DX = -0.0003 ! ! A3 A(2,1,13) 109.2167 -DE/DX = 0.0003 ! ! A4 A(6,1,7) 110.1601 -DE/DX = 0.0006 ! ! A5 A(6,1,13) 108.08 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.3053 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 112.782 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.2229 -DE/DX = 0.0002 ! ! A9 A(1,2,14) 110.977 -DE/DX = -0.0001 ! ! A10 A(3,2,8) 108.1002 -DE/DX = -0.0002 ! ! A11 A(3,2,14) 110.1276 -DE/DX = 0.0001 ! ! A12 A(8,2,14) 105.3137 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7576 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.974 -DE/DX = 0.0002 ! ! A15 A(2,3,16) 94.4382 -DE/DX = -0.0001 ! ! A16 A(4,3,9) 118.9085 -DE/DX = -0.0003 ! ! A17 A(4,3,16) 96.9245 -DE/DX = -0.0001 ! ! A18 A(9,3,16) 99.5912 -DE/DX = 0.0002 ! ! A19 A(3,4,5) 118.5454 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.1292 -DE/DX = 0.0 ! ! A21 A(5,4,10) 119.7409 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.5664 -DE/DX = 0.0003 ! ! A23 A(4,5,11) 119.7517 -DE/DX = -0.0002 ! ! A24 A(6,5,11) 120.1282 -DE/DX = -0.0002 ! ! A25 A(1,6,5) 120.7343 -DE/DX = -0.0001 ! ! A26 A(1,6,12) 115.985 -DE/DX = 0.0005 ! ! A27 A(1,6,15) 94.4267 -DE/DX = 0.0 ! ! A28 A(5,6,12) 118.9301 -DE/DX = -0.0004 ! ! A29 A(5,6,15) 96.9952 -DE/DX = -0.0002 ! ! A30 A(12,6,15) 99.5046 -DE/DX = 0.0002 ! ! A31 A(1,7,18) 101.3945 -DE/DX = -0.0003 ! ! A32 A(2,14,19) 101.4369 -DE/DX = -0.0002 ! ! A33 A(6,15,16) 106.929 -DE/DX = 0.0004 ! ! A34 A(6,15,18) 88.7711 -DE/DX = -0.0004 ! ! A35 A(6,15,23) 101.7093 -DE/DX = 0.0013 ! ! A36 A(16,15,18) 127.5852 -DE/DX = -0.0007 ! ! A37 A(16,15,23) 108.6461 -DE/DX = -0.0043 ! ! A38 A(18,15,23) 116.6753 -DE/DX = 0.0047 ! ! A39 A(3,16,15) 107.2374 -DE/DX = 0.0003 ! ! A40 A(3,16,19) 88.7309 -DE/DX = -0.0002 ! ! A41 A(3,16,22) 101.2474 -DE/DX = 0.0001 ! ! A42 A(15,16,19) 127.3237 -DE/DX = 0.0002 ! ! A43 A(15,16,22) 108.4472 -DE/DX = -0.0013 ! ! A44 A(19,16,22) 117.2406 -DE/DX = 0.0011 ! ! A45 A(20,17,21) 110.487 -DE/DX = 0.0009 ! ! A46 A(20,17,22) 109.4303 -DE/DX = 0.0011 ! ! A47 A(20,17,23) 110.02 -DE/DX = -0.0015 ! ! A48 A(21,17,22) 110.4268 -DE/DX = 0.001 ! ! A49 A(21,17,23) 109.9792 -DE/DX = 0.0003 ! ! A50 A(22,17,23) 106.4155 -DE/DX = -0.0018 ! ! A51 A(7,18,15) 103.6755 -DE/DX = 0.0008 ! ! A52 A(14,19,16) 103.6006 -DE/DX = 0.0002 ! ! A53 A(16,22,17) 104.5825 -DE/DX = 0.001 ! ! A54 A(15,23,17) 104.6203 -DE/DX = 0.0063 ! ! D1 D(6,1,2,3) 0.1272 -DE/DX = 0.0001 ! ! D2 D(6,1,2,8) 120.3466 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -123.9802 -DE/DX = 0.0001 ! ! D4 D(7,1,2,3) 124.2769 -DE/DX = 0.0003 ! ! D5 D(7,1,2,8) -115.5038 -DE/DX = 0.0002 ! ! D6 D(7,1,2,14) 0.1694 -DE/DX = 0.0002 ! ! D7 D(13,1,2,3) -120.0778 -DE/DX = 0.0001 ! ! D8 D(13,1,2,8) 0.1416 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 115.8148 -DE/DX = 0.0001 ! ! D10 D(2,1,6,5) -31.5007 -DE/DX = -0.0001 ! ! D11 D(2,1,6,12) 172.1688 -DE/DX = -0.0001 ! ! D12 D(2,1,6,15) 69.3435 -DE/DX = -0.0004 ! ! D13 D(7,1,6,5) -156.0849 -DE/DX = 0.0002 ! ! D14 D(7,1,6,12) 47.5847 -DE/DX = 0.0002 ! ! D15 D(7,1,6,15) -55.2407 -DE/DX = -0.0001 ! ! D16 D(13,1,6,5) 89.3548 -DE/DX = 0.0 ! ! D17 D(13,1,6,12) -66.9757 -DE/DX = 0.0001 ! ! D18 D(13,1,6,15) -169.801 -DE/DX = -0.0002 ! ! D19 D(2,1,7,18) -90.2165 -DE/DX = 0.0004 ! ! D20 D(6,1,7,18) 35.4263 -DE/DX = 0.0001 ! ! D21 D(13,1,7,18) 151.7364 -DE/DX = 0.0003 ! ! D22 D(1,2,3,4) 31.3574 -DE/DX = 0.0001 ! ! D23 D(1,2,3,9) -172.3419 -DE/DX = 0.0001 ! ! D24 D(1,2,3,16) -69.415 -DE/DX = 0.0003 ! ! D25 D(8,2,3,4) -89.5045 -DE/DX = 0.0001 ! ! D26 D(8,2,3,9) 66.7961 -DE/DX = 0.0 ! ! D27 D(8,2,3,16) 169.723 -DE/DX = 0.0002 ! ! D28 D(14,2,3,4) 155.9311 -DE/DX = 0.0001 ! ! D29 D(14,2,3,9) -47.7683 -DE/DX = 0.0 ! ! D30 D(14,2,3,16) 55.1587 -DE/DX = 0.0002 ! ! D31 D(1,2,14,19) 90.3413 -DE/DX = -0.0001 ! ! D32 D(3,2,14,19) -35.2642 -DE/DX = -0.0001 ! ! D33 D(8,2,14,19) -151.5867 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -33.2395 -DE/DX = -0.0002 ! ! D35 D(2,3,4,10) 161.1454 -DE/DX = 0.0001 ! ! D36 D(9,3,4,5) 171.1397 -DE/DX = -0.0003 ! ! D37 D(9,3,4,10) 5.5246 -DE/DX = 0.0 ! ! D38 D(16,3,4,5) 66.1408 -DE/DX = -0.0004 ! ! D39 D(16,3,4,10) -99.4742 -DE/DX = -0.0001 ! ! D40 D(2,3,16,15) 64.3235 -DE/DX = 0.0001 ! ! D41 D(2,3,16,19) -64.5876 -DE/DX = -0.0001 ! ! D42 D(2,3,16,22) 177.8704 -DE/DX = -0.0012 ! ! D43 D(4,3,16,15) -57.4215 -DE/DX = 0.0 ! ! D44 D(4,3,16,19) 173.6674 -DE/DX = -0.0001 ! ! D45 D(4,3,16,22) 56.1254 -DE/DX = -0.0012 ! ! D46 D(9,3,16,15) -178.3782 -DE/DX = 0.0003 ! ! D47 D(9,3,16,19) 52.7108 -DE/DX = 0.0001 ! ! D48 D(9,3,16,22) -64.8313 -DE/DX = -0.001 ! ! D49 D(3,4,5,6) 0.1157 -DE/DX = 0.0 ! ! D50 D(3,4,5,11) -165.6942 -DE/DX = 0.0003 ! ! D51 D(10,4,5,6) 165.788 -DE/DX = -0.0003 ! ! D52 D(10,4,5,11) -0.0219 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 33.1241 -DE/DX = 0.0002 ! ! D54 D(4,5,6,12) -171.2272 -DE/DX = 0.0004 ! ! D55 D(4,5,6,15) -66.2814 -DE/DX = 0.0004 ! ! D56 D(11,5,6,1) -161.1209 -DE/DX = -0.0001 ! ! D57 D(11,5,6,12) -5.4722 -DE/DX = 0.0001 ! ! D58 D(11,5,6,15) 99.4735 -DE/DX = 0.0001 ! ! D59 D(1,6,15,16) -64.6975 -DE/DX = -0.0003 ! ! D60 D(1,6,15,18) 64.4402 -DE/DX = -0.0011 ! ! D61 D(1,6,15,23) -178.5505 -DE/DX = 0.0038 ! ! D62 D(5,6,15,16) 57.0334 -DE/DX = -0.0004 ! ! D63 D(5,6,15,18) -173.8289 -DE/DX = -0.0012 ! ! D64 D(5,6,15,23) -56.8197 -DE/DX = 0.0037 ! ! D65 D(12,6,15,16) 178.0106 -DE/DX = -0.0008 ! ! D66 D(12,6,15,18) -52.8517 -DE/DX = -0.0016 ! ! D67 D(12,6,15,23) 64.1575 -DE/DX = 0.0033 ! ! D68 D(1,7,18,15) 19.5731 -DE/DX = -0.0004 ! ! D69 D(2,14,19,16) -19.8155 -DE/DX = -0.0001 ! ! D70 D(6,15,16,3) 0.2194 -DE/DX = 0.0 ! ! D71 D(6,15,16,19) 102.1895 -DE/DX = 0.0 ! ! D72 D(6,15,16,22) -108.3695 -DE/DX = 0.0004 ! ! D73 D(18,15,16,3) -101.6679 -DE/DX = 0.0005 ! ! D74 D(18,15,16,19) 0.3022 -DE/DX = 0.0005 ! ! D75 D(18,15,16,22) 149.7432 -DE/DX = 0.0009 ! ! D76 D(23,15,16,3) 109.2818 -DE/DX = -0.0003 ! ! D77 D(23,15,16,19) -148.7481 -DE/DX = -0.0003 ! ! D78 D(23,15,16,22) 0.6929 -DE/DX = 0.0 ! ! D79 D(6,15,18,7) -37.0896 -DE/DX = 0.0002 ! ! D80 D(16,15,18,7) 73.4605 -DE/DX = 0.0003 ! ! D81 D(23,15,18,7) -139.587 -DE/DX = -0.0013 ! ! D82 D(6,15,23,17) 128.2373 -DE/DX = -0.0003 ! ! D83 D(16,15,23,17) 15.669 -DE/DX = 0.0004 ! ! D84 D(18,15,23,17) -137.196 -DE/DX = 0.0011 ! ! D85 D(3,16,19,14) 37.2382 -DE/DX = 0.0001 ! ! D86 D(15,16,19,14) -73.6067 -DE/DX = -0.0001 ! ! D87 D(22,16,19,14) 139.2448 -DE/DX = 0.0002 ! ! D88 D(3,16,22,17) -129.3632 -DE/DX = 0.0 ! ! D89 D(15,16,22,17) -16.7296 -DE/DX = -0.0001 ! ! D90 D(19,16,22,17) 136.2218 -DE/DX = -0.0001 ! ! D91 D(20,17,22,16) 145.2641 -DE/DX = -0.0019 ! ! D92 D(21,17,22,16) -92.9053 -DE/DX = 0.0005 ! ! D93 D(23,17,22,16) 26.4235 -DE/DX = 0.0003 ! ! D94 D(20,17,23,15) -144.4456 -DE/DX = 0.0002 ! ! D95 D(21,17,23,15) 93.6282 -DE/DX = -0.0001 ! ! D96 D(22,17,23,15) -25.992 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079850 0.789641 -0.695702 2 6 0 -2.084474 -0.768179 -0.712083 3 6 0 -1.101550 -1.368899 0.272137 4 6 0 -0.815742 -0.723570 1.462077 5 6 0 -0.814298 0.687623 1.479300 6 6 0 -1.100323 1.363522 0.307168 7 1 0 -1.877390 1.193058 -1.697059 8 1 0 -3.089260 -1.128602 -0.452172 9 1 0 -0.965806 -2.447610 0.210887 10 1 0 -0.379934 -1.274860 2.291707 11 1 0 -0.377306 1.217349 2.322303 12 1 0 -0.959412 2.442694 0.271712 13 1 0 -3.084606 1.150263 -0.435595 14 1 0 -1.891001 -1.151287 -1.723088 15 6 0 0.761673 0.696500 -0.890748 16 6 0 0.754153 -0.685676 -0.907634 17 6 0 2.551037 -0.017488 0.284859 18 1 0 0.476040 1.383520 -1.674973 19 1 0 0.442825 -1.325102 -1.722037 20 1 0 2.658599 -0.032367 1.375183 21 1 0 3.544631 -0.014008 -0.194064 22 8 0 1.812950 -1.156360 -0.139564 23 8 0 1.821908 1.174624 -0.131567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557913 0.000000 3 C 2.559898 1.515154 0.000000 4 C 2.922976 2.517666 1.383507 0.000000 5 C 2.518464 2.921449 2.401882 1.411299 0.000000 6 C 1.514781 2.559604 2.732646 2.402239 1.382947 7 H 1.098386 2.204430 3.323144 3.844568 3.387460 8 H 2.181255 1.098660 2.129168 2.999547 3.493524 9 H 3.541580 2.218959 1.088942 2.135488 3.385486 10 H 4.009550 3.490693 2.146680 1.087260 2.167952 11 H 3.491410 4.008022 3.378815 2.167806 1.087302 12 H 2.218976 3.541655 3.814242 3.385681 2.135322 13 H 1.098744 2.181084 3.283226 3.501450 3.005854 14 H 2.204175 1.098333 2.156736 3.388864 3.846579 15 C 2.849732 3.205894 3.014925 3.168694 2.846206 16 C 3.202038 2.846551 2.302670 2.842804 3.169139 17 C 4.801882 4.800562 3.894594 3.635876 3.639966 18 H 2.800757 3.480402 3.722343 3.993696 3.478316 19 H 3.448100 2.778023 2.522646 3.476264 3.984969 20 H 5.236140 5.234008 4.140260 3.543495 3.548273 21 H 5.703707 5.702976 4.862106 4.717959 4.721514 22 O 4.387494 3.958330 2.951098 3.108470 3.594917 23 O 3.961083 4.401284 3.896036 3.619398 3.127562 6 7 8 9 10 6 C 0.000000 7 H 2.156343 0.000000 8 H 3.277674 2.899738 0.000000 9 H 3.814720 4.210191 2.586211 0.000000 10 H 3.379115 4.923743 3.858848 2.459350 0.000000 11 H 2.145901 4.290235 4.533861 4.270402 2.492398 12 H 1.088910 2.506059 4.220713 4.890686 4.270408 13 H 2.129450 1.746566 2.278930 4.225156 4.542538 14 H 3.327368 2.344529 1.746873 2.505334 4.291523 15 C 2.312347 2.803812 4.284044 3.752760 3.913764 16 C 3.018946 3.328341 3.895568 2.704396 3.445152 17 C 3.903859 5.000439 5.795752 4.275412 3.768158 18 H 2.532628 2.361228 4.529610 4.506988 4.851209 19 H 3.705088 3.424201 3.758563 2.642056 4.097511 20 H 4.149537 5.613870 6.130158 4.508358 3.408297 21 H 4.870772 5.754504 6.731824 5.141055 4.813628 22 O 3.877697 4.643723 4.912246 3.084093 3.276257 23 O 2.961014 4.016953 5.433894 4.583580 4.089051 11 12 13 14 15 11 H 0.000000 12 H 2.458707 0.000000 13 H 3.865226 2.585945 0.000000 14 H 4.926144 4.214710 2.894730 0.000000 15 C 3.448515 2.713419 3.899606 3.338231 0.000000 16 C 3.915890 3.756842 4.281304 2.806884 1.382300 17 C 3.775075 4.286714 5.800273 5.004903 2.256913 18 H 4.090725 2.640446 3.777389 3.468493 1.081014 19 H 4.846995 4.487493 4.497236 2.340290 2.208977 20 H 3.416950 4.520352 6.136932 5.616950 3.043685 21 H 4.819744 5.151576 6.735031 5.759984 2.955511 22 O 4.061097 4.561615 5.421642 4.028254 2.258883 23 O 3.295428 3.083241 4.915985 4.661383 1.388905 16 17 18 19 20 16 C 0.000000 17 C 2.257722 0.000000 18 H 2.224349 3.179525 0.000000 19 H 1.081223 3.190931 2.709234 0.000000 20 H 3.043843 1.095718 4.008959 4.021640 0.000000 21 H 2.957548 1.103000 3.682720 3.697955 1.802200 22 O 1.390153 1.421948 3.255119 2.099985 2.067109 23 O 2.281030 1.458139 2.058422 3.268041 2.104085 21 22 23 21 H 0.000000 22 O 2.075249 0.000000 23 O 2.093926 2.331015 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079850 0.789641 -0.695702 2 6 0 -2.084474 -0.768179 -0.712083 3 6 0 -1.101550 -1.368899 0.272137 4 6 0 -0.815742 -0.723570 1.462077 5 6 0 -0.814298 0.687623 1.479300 6 6 0 -1.100323 1.363522 0.307168 7 1 0 -1.877390 1.193058 -1.697059 8 1 0 -3.089260 -1.128602 -0.452172 9 1 0 -0.965806 -2.447610 0.210887 10 1 0 -0.379934 -1.274860 2.291707 11 1 0 -0.377306 1.217349 2.322303 12 1 0 -0.959412 2.442694 0.271712 13 1 0 -3.084606 1.150263 -0.435595 14 1 0 -1.891001 -1.151287 -1.723088 15 6 0 0.761673 0.696500 -0.890748 16 6 0 0.754153 -0.685676 -0.907634 17 6 0 2.551037 -0.017488 0.284859 18 1 0 0.476040 1.383520 -1.674973 19 1 0 0.442825 -1.325102 -1.722037 20 1 0 2.658599 -0.032367 1.375183 21 1 0 3.544631 -0.014008 -0.194064 22 8 0 1.812950 -1.156360 -0.139564 23 8 0 1.821908 1.174624 -0.131567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9293316 0.9971079 0.9257359 THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g09_d01/g09/l9999.exe at Fri Jan 27 10:55:48 2017. Job cpu time: 0 days 0 hours 38 minutes 3.7 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2