Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040651/Gau-21040.inp" -scrdir="/home/scan-user-1/run/10040651/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21041. 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 14-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.474250.cx1/rwf ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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=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; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.0213 -0.67075 -0.65936 H 2.80158 -1.30792 -1.04355 C 2.02125 0.6713 -0.65889 H 2.80161 1.3088 -1.04239 C -2.29456 -0.00008 0.33667 C -0.4177 -0.7786 -0.85081 C -0.41777 0.7789 -0.85054 O -1.67534 -1.15775 -0.25135 O -1.67559 1.15772 -0.25148 C 0.79311 -1.30234 -0.02991 H 0.81877 -2.40912 -0.04132 C 0.79288 1.30238 -0.02924 H 0.81831 2.40917 -0.04004 C 0.69367 0.77174 1.42448 H 1.54042 1.15881 2.01703 H -0.22497 1.16633 1.89456 C 0.6938 -0.77242 1.42409 H -0.22483 -1.16735 1.89393 H 1.54056 -1.15967 2.01651 H -0.45574 1.23128 -1.85997 H -0.456 -1.23073 -1.86031 H -2.11846 0.00003 1.42157 H -3.34968 -0.00016 0.02773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0782 estimate D2E/DX2 ! ! R2 R(1,3) 1.3421 estimate D2E/DX2 ! ! R3 R(1,10) 1.5178 estimate D2E/DX2 ! ! R4 R(3,4) 1.0782 estimate D2E/DX2 ! ! R5 R(3,12) 1.5178 estimate D2E/DX2 ! ! R6 R(5,8) 1.4385 estimate D2E/DX2 ! ! R7 R(5,9) 1.4386 estimate D2E/DX2 ! ! R8 R(5,22) 1.0991 estimate D2E/DX2 ! ! R9 R(5,23) 1.0994 estimate D2E/DX2 ! ! R10 R(6,7) 1.5575 estimate D2E/DX2 ! ! R11 R(6,8) 1.4439 estimate D2E/DX2 ! ! R12 R(6,10) 1.5538 estimate D2E/DX2 ! ! R13 R(6,21) 1.1068 estimate D2E/DX2 ! ! R14 R(7,9) 1.4438 estimate D2E/DX2 ! ! R15 R(7,12) 1.5538 estimate D2E/DX2 ! ! R16 R(7,20) 1.1068 estimate D2E/DX2 ! ! R17 R(10,11) 1.1071 estimate D2E/DX2 ! ! R18 R(10,17) 1.5507 estimate D2E/DX2 ! ! R19 R(12,13) 1.1071 estimate D2E/DX2 ! ! R20 R(12,14) 1.5507 estimate D2E/DX2 ! ! R21 R(14,15) 1.1036 estimate D2E/DX2 ! ! R22 R(14,16) 1.1048 estimate D2E/DX2 ! ! R23 R(14,17) 1.5442 estimate D2E/DX2 ! ! R24 R(17,18) 1.1048 estimate D2E/DX2 ! ! R25 R(17,19) 1.1036 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.2373 estimate D2E/DX2 ! ! A2 A(2,1,10) 119.1761 estimate D2E/DX2 ! ! A3 A(3,1,10) 114.5801 estimate D2E/DX2 ! ! A4 A(1,3,4) 126.2377 estimate D2E/DX2 ! ! A5 A(1,3,12) 114.58 estimate D2E/DX2 ! ! A6 A(4,3,12) 119.1757 estimate D2E/DX2 ! ! A7 A(8,5,9) 107.1786 estimate D2E/DX2 ! ! A8 A(8,5,22) 109.5475 estimate D2E/DX2 ! ! A9 A(8,5,23) 107.3489 estimate D2E/DX2 ! ! A10 A(9,5,22) 109.5446 estimate D2E/DX2 ! ! A11 A(9,5,23) 107.3435 estimate D2E/DX2 ! ! A12 A(22,5,23) 115.5398 estimate D2E/DX2 ! ! A13 A(7,6,8) 105.2172 estimate D2E/DX2 ! ! A14 A(7,6,10) 109.6957 estimate D2E/DX2 ! ! A15 A(7,6,21) 114.1203 estimate D2E/DX2 ! ! A16 A(8,6,10) 111.771 estimate D2E/DX2 ! ! A17 A(8,6,21) 103.9613 estimate D2E/DX2 ! ! A18 A(10,6,21) 111.7869 estimate D2E/DX2 ! ! A19 A(6,7,9) 105.2181 estimate D2E/DX2 ! ! A20 A(6,7,12) 109.6915 estimate D2E/DX2 ! ! A21 A(6,7,20) 114.115 estimate D2E/DX2 ! ! A22 A(9,7,12) 111.7828 estimate D2E/DX2 ! ! A23 A(9,7,20) 103.9627 estimate D2E/DX2 ! ! A24 A(12,7,20) 111.7836 estimate D2E/DX2 ! ! A25 A(5,8,6) 109.4703 estimate D2E/DX2 ! ! A26 A(5,9,7) 109.47 estimate D2E/DX2 ! ! A27 A(1,10,6) 105.7365 estimate D2E/DX2 ! ! A28 A(1,10,11) 113.1397 estimate D2E/DX2 ! ! A29 A(1,10,17) 107.3658 estimate D2E/DX2 ! ! A30 A(6,10,11) 110.4616 estimate D2E/DX2 ! ! A31 A(6,10,17) 109.2857 estimate D2E/DX2 ! ! A32 A(11,10,17) 110.6563 estimate D2E/DX2 ! ! A33 A(3,12,7) 105.7379 estimate D2E/DX2 ! ! A34 A(3,12,13) 113.1428 estimate D2E/DX2 ! ! A35 A(3,12,14) 107.3618 estimate D2E/DX2 ! ! A36 A(7,12,13) 110.4592 estimate D2E/DX2 ! ! A37 A(7,12,14) 109.2919 estimate D2E/DX2 ! ! A38 A(13,12,14) 110.6525 estimate D2E/DX2 ! ! A39 A(12,14,15) 109.526 estimate D2E/DX2 ! ! A40 A(12,14,16) 109.2602 estimate D2E/DX2 ! ! A41 A(12,14,17) 109.9956 estimate D2E/DX2 ! ! A42 A(15,14,16) 106.5142 estimate D2E/DX2 ! ! A43 A(15,14,17) 110.5364 estimate D2E/DX2 ! ! A44 A(16,14,17) 110.9371 estimate D2E/DX2 ! ! A45 A(10,17,14) 109.9964 estimate D2E/DX2 ! ! A46 A(10,17,18) 109.2587 estimate D2E/DX2 ! ! A47 A(10,17,19) 109.5289 estimate D2E/DX2 ! ! A48 A(14,17,18) 110.9332 estimate D2E/DX2 ! ! A49 A(14,17,19) 110.538 estimate D2E/DX2 ! ! A50 A(18,17,19) 106.5143 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0179 estimate D2E/DX2 ! ! D2 D(2,1,3,12) -179.0707 estimate D2E/DX2 ! ! D3 D(10,1,3,4) 179.041 estimate D2E/DX2 ! ! D4 D(10,1,3,12) -0.0118 estimate D2E/DX2 ! ! D5 D(2,1,10,6) -121.7871 estimate D2E/DX2 ! ! D6 D(2,1,10,11) -0.7639 estimate D2E/DX2 ! ! D7 D(2,1,10,17) 121.6201 estimate D2E/DX2 ! ! D8 D(3,1,10,6) 59.0824 estimate D2E/DX2 ! ! D9 D(3,1,10,11) -179.8944 estimate D2E/DX2 ! ! D10 D(3,1,10,17) -57.5104 estimate D2E/DX2 ! ! D11 D(1,3,12,7) -59.0701 estimate D2E/DX2 ! ! D12 D(1,3,12,13) 179.9068 estimate D2E/DX2 ! ! D13 D(1,3,12,14) 57.5285 estimate D2E/DX2 ! ! D14 D(4,3,12,7) 121.8049 estimate D2E/DX2 ! ! D15 D(4,3,12,13) 0.7818 estimate D2E/DX2 ! ! D16 D(4,3,12,14) -121.5965 estimate D2E/DX2 ! ! D17 D(9,5,8,6) 18.4836 estimate D2E/DX2 ! ! D18 D(22,5,8,6) -100.2893 estimate D2E/DX2 ! ! D19 D(23,5,8,6) 133.5372 estimate D2E/DX2 ! ! D20 D(8,5,9,7) -18.499 estimate D2E/DX2 ! ! D21 D(22,5,9,7) 100.2759 estimate D2E/DX2 ! ! D22 D(23,5,9,7) -133.5562 estimate D2E/DX2 ! ! D23 D(8,6,7,9) -0.0217 estimate D2E/DX2 ! ! D24 D(8,6,7,12) 120.3639 estimate D2E/DX2 ! ! D25 D(8,6,7,20) -113.334 estimate D2E/DX2 ! ! D26 D(10,6,7,9) -120.3951 estimate D2E/DX2 ! ! D27 D(10,6,7,12) -0.0095 estimate D2E/DX2 ! ! D28 D(10,6,7,20) 126.2926 estimate D2E/DX2 ! ! D29 D(21,6,7,9) 113.2909 estimate D2E/DX2 ! ! D30 D(21,6,7,12) -126.3235 estimate D2E/DX2 ! ! D31 D(21,6,7,20) -0.0214 estimate D2E/DX2 ! ! D32 D(7,6,8,5) -11.2326 estimate D2E/DX2 ! ! D33 D(10,6,8,5) 107.7626 estimate D2E/DX2 ! ! D34 D(21,6,8,5) -131.499 estimate D2E/DX2 ! ! D35 D(7,6,10,1) -55.9474 estimate D2E/DX2 ! ! D36 D(7,6,10,11) -178.6928 estimate D2E/DX2 ! ! D37 D(7,6,10,17) 59.338 estimate D2E/DX2 ! ! D38 D(8,6,10,1) -172.2537 estimate D2E/DX2 ! ! D39 D(8,6,10,11) 65.001 estimate D2E/DX2 ! ! D40 D(8,6,10,17) -56.9682 estimate D2E/DX2 ! ! D41 D(21,6,10,1) 71.6796 estimate D2E/DX2 ! ! D42 D(21,6,10,11) -51.0658 estimate D2E/DX2 ! ! D43 D(21,6,10,17) -173.035 estimate D2E/DX2 ! ! D44 D(6,7,9,5) 11.2683 estimate D2E/DX2 ! ! D45 D(12,7,9,5) -107.7287 estimate D2E/DX2 ! ! D46 D(20,7,9,5) 131.5298 estimate D2E/DX2 ! ! D47 D(6,7,12,3) 55.9587 estimate D2E/DX2 ! ! D48 D(6,7,12,13) 178.7074 estimate D2E/DX2 ! ! D49 D(6,7,12,14) -59.3256 estimate D2E/DX2 ! ! D50 D(9,7,12,3) 172.2705 estimate D2E/DX2 ! ! D51 D(9,7,12,13) -64.9809 estimate D2E/DX2 ! ! D52 D(9,7,12,14) 56.9861 estimate D2E/DX2 ! ! D53 D(20,7,12,3) -71.6556 estimate D2E/DX2 ! ! D54 D(20,7,12,13) 51.0931 estimate D2E/DX2 ! ! D55 D(20,7,12,14) 173.0601 estimate D2E/DX2 ! ! D56 D(1,10,17,14) 54.7189 estimate D2E/DX2 ! ! D57 D(1,10,17,18) 176.7163 estimate D2E/DX2 ! ! D58 D(1,10,17,19) -66.9623 estimate D2E/DX2 ! ! D59 D(6,10,17,14) -59.5166 estimate D2E/DX2 ! ! D60 D(6,10,17,18) 62.4807 estimate D2E/DX2 ! ! D61 D(6,10,17,19) 178.8022 estimate D2E/DX2 ! ! D62 D(11,10,17,14) 178.6315 estimate D2E/DX2 ! ! D63 D(11,10,17,18) -59.3712 estimate D2E/DX2 ! ! D64 D(11,10,17,19) 56.9503 estimate D2E/DX2 ! ! D65 D(3,12,14,15) 66.9552 estimate D2E/DX2 ! ! D66 D(3,12,14,16) -176.7242 estimate D2E/DX2 ! ! D67 D(3,12,14,17) -54.7216 estimate D2E/DX2 ! ! D68 D(7,12,14,15) -178.8066 estimate D2E/DX2 ! ! D69 D(7,12,14,16) -62.4861 estimate D2E/DX2 ! ! D70 D(7,12,14,17) 59.5165 estimate D2E/DX2 ! ! D71 D(13,12,14,15) -56.9561 estimate D2E/DX2 ! ! D72 D(13,12,14,16) 59.3645 estimate D2E/DX2 ! ! D73 D(13,12,14,17) -178.6329 estimate D2E/DX2 ! ! D74 D(12,14,17,10) -0.0003 estimate D2E/DX2 ! ! D75 D(12,14,17,18) -120.9977 estimate D2E/DX2 ! ! D76 D(12,14,17,19) 121.0777 estimate D2E/DX2 ! ! D77 D(15,14,17,10) -121.073 estimate D2E/DX2 ! ! D78 D(15,14,17,18) 117.9296 estimate D2E/DX2 ! ! D79 D(15,14,17,19) 0.0049 estimate D2E/DX2 ! ! D80 D(16,14,17,10) 121.0011 estimate D2E/DX2 ! ! D81 D(16,14,17,18) 0.0036 estimate D2E/DX2 ! ! D82 D(16,14,17,19) -117.921 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021296 -0.670748 -0.659358 2 1 0 2.801580 -1.307924 -1.043551 3 6 0 2.021252 0.671304 -0.658887 4 1 0 2.801607 1.308804 -1.042386 5 6 0 -2.294561 -0.000077 0.336668 6 6 0 -0.417697 -0.778600 -0.850806 7 6 0 -0.417773 0.778899 -0.850544 8 8 0 -1.675337 -1.157748 -0.251354 9 8 0 -1.675591 1.157720 -0.251483 10 6 0 0.793107 -1.302341 -0.029907 11 1 0 0.818765 -2.409124 -0.041323 12 6 0 0.792882 1.302377 -0.029242 13 1 0 0.818314 2.409168 -0.040044 14 6 0 0.693666 0.771737 1.424479 15 1 0 1.540417 1.158808 2.017031 16 1 0 -0.224967 1.166326 1.894557 17 6 0 0.693803 -0.772424 1.424090 18 1 0 -0.224825 -1.167348 1.893929 19 1 0 1.540560 -1.159670 2.016511 20 1 0 -0.455743 1.231276 -1.859969 21 1 0 -0.455997 -1.230726 -1.860309 22 1 0 -2.118458 0.000028 1.421567 23 1 0 -3.349680 -0.000155 0.027732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078165 0.000000 3 C 1.342052 2.161995 0.000000 4 H 2.161995 2.616728 1.078161 0.000000 5 C 4.479787 5.439313 4.479746 5.439291 0.000000 6 C 2.448871 3.268192 2.843858 3.841598 2.353468 7 C 2.843780 3.841395 2.448908 3.268334 2.353425 8 O 3.750831 4.548947 4.144428 5.172295 1.438545 9 O 4.144470 5.172217 3.750897 4.549028 1.438589 10 C 1.517750 2.249771 2.408159 3.446341 3.371048 11 H 2.202271 2.479649 3.363985 4.330910 3.954641 12 C 2.408167 3.446355 1.517761 2.249773 3.370843 13 H 3.364015 4.330952 2.202316 2.479706 3.954284 14 C 2.861073 3.854797 2.472445 3.288963 3.272389 15 H 3.277435 4.128252 2.762137 3.312572 4.344386 16 H 3.865620 4.890233 3.436659 4.219726 2.840904 17 C 2.472515 3.289185 2.860990 3.854588 3.272511 18 H 3.436706 4.219914 3.865537 4.890048 2.841019 19 H 2.762323 3.313024 3.277390 4.128009 4.344500 20 H 3.345876 4.210015 2.809212 3.359283 3.118124 21 H 2.809420 3.359295 3.346326 4.210724 3.117936 22 H 4.681640 5.656352 4.681463 5.656059 1.099099 23 H 5.456113 6.379334 5.456117 6.379409 1.099417 6 7 8 9 10 6 C 0.000000 7 C 1.557499 0.000000 8 O 1.443868 2.385602 0.000000 9 O 2.385544 1.443775 2.315468 0.000000 10 C 1.553778 2.543862 2.482572 3.492201 0.000000 11 H 2.200616 3.513880 2.798321 4.357563 1.107139 12 C 2.543803 1.553786 3.491941 2.482675 2.604718 13 H 3.513819 2.200590 4.357274 2.798284 3.711608 14 C 2.969107 2.532011 3.484753 2.927663 2.535138 15 H 3.976462 3.493111 4.566517 3.935589 3.287200 16 H 3.370000 2.779002 3.479918 2.590342 3.291558 17 C 2.531921 2.969203 2.927185 3.485259 1.550735 18 H 2.778830 3.370050 2.589656 3.480439 2.180723 19 H 3.493063 3.976572 3.935125 4.567025 2.183316 20 H 2.249324 1.106809 3.127697 2.020066 3.365705 21 H 1.106789 2.249373 2.020112 3.127364 2.217152 22 H 2.943217 2.943035 2.082178 2.082181 3.504305 23 H 3.158216 3.158223 2.054589 2.054558 4.343005 11 12 13 14 15 11 H 0.000000 12 C 3.711611 0.000000 13 H 4.818292 1.107136 0.000000 14 C 3.504583 1.550718 2.200351 0.000000 15 H 4.181835 2.183267 2.513243 1.103598 0.000000 16 H 4.197720 2.180718 2.525029 1.104790 1.769643 17 C 2.200418 2.535111 3.504528 1.544161 2.190432 18 H 2.525131 3.291482 4.197601 2.196374 2.922710 19 H 2.513325 3.287218 4.181825 2.190448 2.318478 20 H 4.264312 2.217134 2.514513 3.509974 4.361311 21 H 2.514428 3.365875 4.264512 4.015148 4.972857 22 H 4.070791 3.503835 4.069999 2.916091 3.883905 23 H 4.814959 4.342886 4.814728 4.346880 5.404956 16 17 18 19 20 16 H 0.000000 17 C 2.196413 0.000000 18 H 2.333674 1.104804 0.000000 19 H 2.922707 1.103594 1.769652 0.000000 20 H 3.762172 4.015136 4.460770 4.972821 0.000000 21 H 4.460746 3.509894 3.761883 4.361310 2.462002 22 H 2.273605 2.916419 2.274146 3.884234 3.879313 23 H 3.822243 4.346949 3.822270 5.405013 3.668066 21 22 23 21 H 0.000000 22 H 3.879335 0.000000 23 H 3.667752 1.859754 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 2.021296 -0.670748 -0.659358 2 1 0 2.801580 -1.307924 -1.043551 3 6 0 2.021252 0.671304 -0.658887 4 1 0 2.801607 1.308804 -1.042386 5 6 0 -2.294561 -0.000077 0.336668 6 6 0 -0.417697 -0.778600 -0.850806 7 6 0 -0.417773 0.778899 -0.850544 8 8 0 -1.675337 -1.157748 -0.251354 9 8 0 -1.675591 1.157720 -0.251483 10 6 0 0.793107 -1.302341 -0.029907 11 1 0 0.818765 -2.409124 -0.041323 12 6 0 0.792882 1.302377 -0.029242 13 1 0 0.818314 2.409168 -0.040044 14 6 0 0.693666 0.771737 1.424479 15 1 0 1.540417 1.158808 2.017031 16 1 0 -0.224967 1.166326 1.894557 17 6 0 0.693803 -0.772424 1.424090 18 1 0 -0.224825 -1.167348 1.893929 19 1 0 1.540560 -1.159670 2.016511 20 1 0 -0.455743 1.231276 -1.859969 21 1 0 -0.455997 -1.230726 -1.860309 22 1 0 -2.118458 0.000028 1.421567 23 1 0 -3.349680 -0.000155 0.027732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948531 1.1848293 1.0821373 Standard basis: 6-31G(d) (6D, 7F) 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 675.1305269788 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= 7.04D-04 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=164758057. 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) = -500.580171723 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14763 -19.14762 -10.27741 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18386 Alpha occ. eigenvalues -- -10.18366 -1.06640 -0.98004 -0.86155 -0.74916 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63808 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50803 -0.49503 -0.47926 Alpha occ. eigenvalues -- -0.44841 -0.43072 -0.42883 -0.40658 -0.40355 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37262 -0.35264 -0.32933 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26083 -0.25982 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01185 0.07740 0.09617 0.10963 0.12298 Alpha virt. eigenvalues -- 0.13057 0.13836 0.14128 0.15496 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19826 0.20076 0.21003 Alpha virt. eigenvalues -- 0.21294 0.22474 0.22574 0.24147 0.24397 Alpha virt. eigenvalues -- 0.25303 0.27977 0.31420 0.34448 0.39522 Alpha virt. eigenvalues -- 0.42255 0.48623 0.49997 0.51479 0.53131 Alpha virt. eigenvalues -- 0.54810 0.55662 0.56265 0.59281 0.59884 Alpha virt. eigenvalues -- 0.60435 0.62276 0.63954 0.64068 0.66155 Alpha virt. eigenvalues -- 0.67635 0.67880 0.71030 0.71288 0.76818 Alpha virt. eigenvalues -- 0.79119 0.80528 0.80980 0.82926 0.83010 Alpha virt. eigenvalues -- 0.83962 0.84420 0.85293 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87998 0.89806 0.91346 0.91367 0.93358 Alpha virt. eigenvalues -- 0.93762 0.94214 0.96161 1.03118 1.03660 Alpha virt. eigenvalues -- 1.07404 1.10331 1.11336 1.16171 1.17368 Alpha virt. eigenvalues -- 1.20408 1.22200 1.25958 1.30552 1.33185 Alpha virt. eigenvalues -- 1.37721 1.39368 1.49001 1.49421 1.53743 Alpha virt. eigenvalues -- 1.58193 1.58972 1.63599 1.64047 1.67746 Alpha virt. eigenvalues -- 1.69807 1.71820 1.73124 1.76149 1.77603 Alpha virt. eigenvalues -- 1.79274 1.82331 1.82691 1.86578 1.89712 Alpha virt. eigenvalues -- 1.92386 1.93217 1.96646 1.99088 2.00904 Alpha virt. eigenvalues -- 2.02538 2.04852 2.05058 2.07261 2.10160 Alpha virt. eigenvalues -- 2.11855 2.12475 2.18820 2.19880 2.20262 Alpha virt. eigenvalues -- 2.23605 2.25154 2.30637 2.35098 2.37162 Alpha virt. eigenvalues -- 2.38498 2.40621 2.42822 2.43781 2.44717 Alpha virt. eigenvalues -- 2.47300 2.53456 2.57484 2.60869 2.66167 Alpha virt. eigenvalues -- 2.66687 2.69714 2.69734 2.73108 2.77434 Alpha virt. eigenvalues -- 2.78649 2.82344 2.87191 2.89516 2.91331 Alpha virt. eigenvalues -- 2.99829 3.15192 3.99733 4.17098 4.18454 Alpha virt. eigenvalues -- 4.26441 4.28147 4.41679 4.42831 4.55716 Alpha virt. eigenvalues -- 4.56497 4.70942 5.02844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983992 0.367389 0.652709 -0.047089 -0.000137 -0.036270 2 H 0.367389 0.592854 -0.047090 -0.006085 0.000001 0.002530 3 C 0.652709 -0.047090 4.984033 0.367390 -0.000136 -0.016830 4 H -0.047089 -0.006085 0.367390 0.592850 0.000001 -0.000007 5 C -0.000137 0.000001 -0.000136 0.000001 4.661016 -0.053694 6 C -0.036270 0.002530 -0.016830 -0.000007 -0.053694 4.901136 7 C -0.016831 -0.000007 -0.036254 0.002528 -0.053682 0.326143 8 O 0.002648 -0.000059 0.000858 0.000003 0.254749 0.219235 9 O 0.000857 0.000003 0.002647 -0.000059 0.254741 -0.031259 10 C 0.343031 -0.044067 -0.049411 0.005331 0.000734 0.344426 11 H -0.033908 -0.006161 0.006466 -0.000115 -0.000360 -0.035561 12 C -0.049403 0.005331 0.342980 -0.044066 0.000726 -0.046623 13 H 0.006466 -0.000115 -0.033901 -0.006161 -0.000361 0.005107 14 C -0.034149 -0.000178 -0.027290 0.003723 0.000533 -0.024029 15 H 0.002035 -0.000009 -0.004728 0.000542 0.000028 0.000180 16 H 0.000925 0.000021 0.005233 -0.000204 -0.000876 0.002703 17 C -0.027283 0.003723 -0.034156 -0.000178 0.000530 -0.025012 18 H 0.005231 -0.000204 0.000926 0.000021 -0.000876 -0.010014 19 H -0.004723 0.000541 0.002036 -0.000009 0.000028 0.004389 20 H 0.001161 0.000006 0.001915 0.000257 0.005786 -0.034075 21 H 0.001910 0.000256 0.001161 0.000006 0.005783 0.374894 22 H -0.000114 0.000001 -0.000114 0.000001 0.347646 0.002399 23 H 0.000015 0.000000 0.000015 0.000000 0.371802 0.002739 7 8 9 10 11 12 1 C -0.016831 0.002648 0.000857 0.343031 -0.033908 -0.049403 2 H -0.000007 -0.000059 0.000003 -0.044067 -0.006161 0.005331 3 C -0.036254 0.000858 0.002647 -0.049411 0.006466 0.342980 4 H 0.002528 0.000003 -0.000059 0.005331 -0.000115 -0.044066 5 C -0.053682 0.254749 0.254741 0.000734 -0.000360 0.000726 6 C 0.326143 0.219235 -0.031259 0.344426 -0.035561 -0.046623 7 C 4.901004 -0.031245 0.219266 -0.046623 0.005105 0.344421 8 O -0.031245 8.286404 -0.046056 -0.046721 0.000920 -0.001106 9 O 0.219266 -0.046056 8.286374 -0.001098 -0.000068 -0.046712 10 C -0.046623 -0.046721 -0.001098 5.068127 0.369552 0.008558 11 H 0.005105 0.000920 -0.000068 0.369552 0.608523 -0.000038 12 C 0.344421 -0.001106 -0.046712 0.008558 -0.000038 5.068254 13 H -0.035571 -0.000068 0.000922 -0.000038 0.000001 0.369550 14 C -0.025001 0.000942 -0.002128 -0.039865 0.005117 0.345110 15 H 0.004389 -0.000019 0.000183 0.001719 -0.000147 -0.030129 16 H -0.010007 -0.000406 0.010275 0.001514 -0.000133 -0.033161 17 C -0.024026 -0.002139 0.000938 0.345135 -0.040290 -0.039870 18 H 0.002703 0.010290 -0.000405 -0.033156 -0.001191 0.001513 19 H 0.000180 0.000184 -0.000018 -0.030133 -0.002430 0.001719 20 H 0.374902 0.002536 -0.044326 0.003152 -0.000130 -0.057190 21 H -0.034074 -0.044321 0.002536 -0.057173 -0.004831 0.003154 22 H 0.002389 -0.052611 -0.052603 0.002595 0.000075 0.002597 23 H 0.002743 -0.034343 -0.034343 -0.000398 -0.000002 -0.000398 13 14 15 16 17 18 1 C 0.006466 -0.034149 0.002035 0.000925 -0.027283 0.005231 2 H -0.000115 -0.000178 -0.000009 0.000021 0.003723 -0.000204 3 C -0.033901 -0.027290 -0.004728 0.005233 -0.034156 0.000926 4 H -0.006161 0.003723 0.000542 -0.000204 -0.000178 0.000021 5 C -0.000361 0.000533 0.000028 -0.000876 0.000530 -0.000876 6 C 0.005107 -0.024029 0.000180 0.002703 -0.025012 -0.010014 7 C -0.035571 -0.025001 0.004389 -0.010007 -0.024026 0.002703 8 O -0.000068 0.000942 -0.000019 -0.000406 -0.002139 0.010290 9 O 0.000922 -0.002128 0.000183 0.010275 0.000938 -0.000405 10 C -0.000038 -0.039865 0.001719 0.001514 0.345135 -0.033156 11 H 0.000001 0.005117 -0.000147 -0.000133 -0.040290 -0.001191 12 C 0.369550 0.345110 -0.030129 -0.033161 -0.039870 0.001513 13 H 0.608528 -0.040294 -0.002431 -0.001192 0.005118 -0.000133 14 C -0.040294 5.092623 0.368146 0.360276 0.356035 -0.034272 15 H -0.002431 0.368146 0.593564 -0.035497 -0.031223 0.004335 16 H -0.001192 0.360276 -0.035497 0.592725 -0.034274 -0.010890 17 C 0.005118 0.356035 -0.031223 -0.034274 5.092615 0.360275 18 H -0.000133 -0.034272 0.004335 -0.010890 0.360275 0.592690 19 H -0.000147 -0.031222 -0.011334 0.004334 0.368141 -0.035493 20 H -0.004829 0.005563 -0.000132 0.000240 0.000035 -0.000033 21 H -0.000130 0.000034 0.000008 -0.000033 0.005563 0.000240 22 H 0.000075 -0.001002 0.000004 0.000134 -0.001000 0.000132 23 H -0.000002 0.000144 -0.000002 0.000142 0.000144 0.000142 19 20 21 22 23 1 C -0.004723 0.001161 0.001910 -0.000114 0.000015 2 H 0.000541 0.000006 0.000256 0.000001 0.000000 3 C 0.002036 0.001915 0.001161 -0.000114 0.000015 4 H -0.000009 0.000257 0.000006 0.000001 0.000000 5 C 0.000028 0.005786 0.005783 0.347646 0.371802 6 C 0.004389 -0.034075 0.374894 0.002399 0.002739 7 C 0.000180 0.374902 -0.034074 0.002389 0.002743 8 O 0.000184 0.002536 -0.044321 -0.052611 -0.034343 9 O -0.000018 -0.044326 0.002536 -0.052603 -0.034343 10 C -0.030133 0.003152 -0.057173 0.002595 -0.000398 11 H -0.002430 -0.000130 -0.004831 0.000075 -0.000002 12 C 0.001719 -0.057190 0.003154 0.002597 -0.000398 13 H -0.000147 -0.004829 -0.000130 0.000075 -0.000002 14 C -0.031222 0.005563 0.000034 -0.001002 0.000144 15 H -0.011334 -0.000132 0.000008 0.000004 -0.000002 16 H 0.004334 0.000240 -0.000033 0.000134 0.000142 17 C 0.368141 0.000035 0.005563 -0.001000 0.000144 18 H -0.035493 -0.000033 0.000240 0.000132 0.000142 19 H 0.593565 0.000008 -0.000132 0.000003 -0.000002 20 H 0.000008 0.607839 -0.005357 -0.000563 0.000196 21 H -0.000132 -0.005357 0.607824 -0.000563 0.000197 22 H 0.000003 -0.000563 -0.000563 0.684277 -0.062501 23 H -0.000002 0.000196 0.000197 -0.062501 0.604532 Mulliken charges: 1 1 C -0.118463 2 H 0.131321 3 C -0.118458 4 H 0.131320 5 C 0.206019 6 C 0.127495 7 C 0.127546 8 O -0.519676 9 O -0.519667 10 C -0.145190 11 H 0.129606 12 C -0.145216 13 H 0.129606 14 C -0.278814 15 H 0.140520 16 H 0.148155 17 C -0.278801 18 H 0.148171 19 H 0.140515 20 H 0.143040 21 H 0.143048 22 H 0.128744 23 H 0.149179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012858 3 C 0.012862 5 C 0.483941 6 C 0.270543 7 C 0.270587 8 O -0.519676 9 O -0.519667 10 C -0.015584 12 C -0.015610 14 C 0.009860 17 C 0.009886 Electronic spatial extent (au): = 1324.6906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3635 Y= 0.0001 Z= 0.1187 Tot= 1.3686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5435 YY= -66.7327 ZZ= -63.3260 XY= 0.0007 XZ= -2.0301 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3239 YY= -1.8653 ZZ= 1.5414 XY= 0.0007 XZ= -2.0301 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2930 YYY= 0.0022 ZZZ= -2.6994 XYY= 9.5757 XXY= -0.0019 XXZ= 1.7917 XZZ= -6.5515 YZZ= -0.0024 YYZ= -2.7130 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8001 YYYY= -450.9165 ZZZZ= -383.5287 XXXY= 0.0141 XXXZ= -15.5694 YYYX= 0.0017 YYYZ= 0.0029 ZZZX= 8.5369 ZZZY= 0.0039 XXYY= -233.9797 XXZZ= -209.4110 YYZZ= -136.5685 XXYZ= 0.0055 YYXZ= -4.0926 ZZXY= -0.0047 N-N= 6.751305269788D+02 E-N=-2.515425491867D+03 KE= 4.958034458785D+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 -0.004562774 0.001303408 0.002552478 2 1 0.006971434 0.000395368 -0.003527735 3 6 -0.004574607 -0.001299780 0.002544109 4 1 0.006965801 -0.000390586 -0.003545209 5 6 0.018824598 0.000016477 -0.023578380 6 6 -0.012804834 -0.007500028 0.002824972 7 6 -0.012771141 0.007467465 0.002787090 8 8 -0.003156787 0.013087072 0.004423634 9 8 -0.003173661 -0.013081321 0.004450556 10 6 0.002715679 -0.001821557 -0.004853485 11 1 -0.000225315 0.008649247 -0.001002518 12 6 0.002724779 0.001835285 -0.004837962 13 1 -0.000216803 -0.008645482 -0.001013011 14 6 -0.003385459 0.007541099 0.007583928 15 1 -0.003994762 -0.000765655 -0.004259111 16 1 0.005278395 -0.001214122 -0.002942388 17 6 -0.003399010 -0.007553671 0.007584428 18 1 0.005287832 0.001214646 -0.002948524 19 1 -0.003990103 0.000768576 -0.004261054 20 1 0.006821200 -0.006257414 0.006253643 21 1 0.006824236 0.006257644 0.006240013 22 1 -0.007523876 -0.000005217 -0.000003802 23 1 0.001365179 -0.000001455 0.009528326 ------------------------------------------------------------------- Cartesian Forces: Max 0.023578380 RMS 0.006553916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013081398 RMS 0.003038887 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05168 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07700 0.07765 0.07850 0.07850 0.08373 Eigenvalues --- 0.08433 0.08737 0.09520 0.10108 0.10364 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18920 0.20782 0.23748 0.24148 Eigenvalues --- 0.25430 0.25785 0.27144 0.27711 0.27807 Eigenvalues --- 0.29933 0.32905 0.32905 0.32940 0.32942 Eigenvalues --- 0.33156 0.33158 0.33287 0.33288 0.33747 Eigenvalues --- 0.33782 0.36132 0.36217 0.36217 0.36262 Eigenvalues --- 0.39148 0.39356 0.50941 RFO step: Lambda=-7.82934554D-03 EMin= 3.62576862D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02381898 RMS(Int)= 0.00060738 Iteration 2 RMS(Cart)= 0.00054736 RMS(Int)= 0.00029701 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03744 0.00607 0.00000 0.01640 0.01640 2.05384 R2 2.53611 -0.00452 0.00000 -0.01022 -0.01032 2.52579 R3 2.86813 0.00118 0.00000 0.00197 0.00193 2.87006 R4 2.03743 0.00607 0.00000 0.01641 0.01641 2.05384 R5 2.86815 0.00117 0.00000 0.00193 0.00189 2.87004 R6 2.71846 -0.01307 0.00000 -0.03315 -0.03301 2.68545 R7 2.71854 -0.01308 0.00000 -0.03318 -0.03304 2.68550 R8 2.07700 -0.00121 0.00000 -0.00350 -0.00350 2.07349 R9 2.07760 -0.00399 0.00000 -0.01155 -0.01155 2.06605 R10 2.94325 -0.00462 0.00000 -0.01539 -0.01521 2.92804 R11 2.72851 -0.00485 0.00000 -0.01185 -0.01190 2.71662 R12 2.93621 -0.00193 0.00000 -0.00699 -0.00688 2.92934 R13 2.09153 -0.00848 0.00000 -0.02515 -0.02515 2.06637 R14 2.72834 -0.00482 0.00000 -0.01178 -0.01183 2.71651 R15 2.93623 -0.00193 0.00000 -0.00701 -0.00689 2.92934 R16 2.09157 -0.00849 0.00000 -0.02519 -0.02519 2.06638 R17 2.09219 -0.00864 0.00000 -0.02565 -0.02565 2.06654 R18 2.93047 -0.00018 0.00000 0.00116 0.00108 2.93154 R19 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R20 2.93043 -0.00017 0.00000 0.00120 0.00112 2.93155 R21 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R22 2.08775 -0.00607 0.00000 -0.01789 -0.01789 2.06986 R23 2.91804 0.00362 0.00000 0.01765 0.01741 2.93546 R24 2.08778 -0.00608 0.00000 -0.01793 -0.01793 2.06985 R25 2.08549 -0.00562 0.00000 -0.01649 -0.01649 2.06900 A1 2.20326 -0.00493 0.00000 -0.02702 -0.02700 2.17626 A2 2.08002 0.00511 0.00000 0.03289 0.03292 2.11293 A3 1.99980 -0.00017 0.00000 -0.00580 -0.00586 1.99394 A4 2.20326 -0.00493 0.00000 -0.02701 -0.02699 2.17627 A5 1.99980 -0.00017 0.00000 -0.00582 -0.00588 1.99392 A6 2.08001 0.00511 0.00000 0.03290 0.03293 2.11294 A7 1.87062 0.00350 0.00000 0.01808 0.01782 1.88844 A8 1.91196 0.00109 0.00000 0.00979 0.00963 1.92160 A9 1.87359 0.00158 0.00000 0.02214 0.02144 1.89503 A10 1.91191 0.00110 0.00000 0.00986 0.00970 1.92162 A11 1.87350 0.00158 0.00000 0.02216 0.02147 1.89496 A12 2.01655 -0.00804 0.00000 -0.07555 -0.07548 1.94107 A13 1.83639 -0.00156 0.00000 -0.00050 -0.00067 1.83572 A14 1.91455 0.00026 0.00000 -0.00343 -0.00358 1.91098 A15 1.99178 -0.00099 0.00000 -0.03060 -0.03173 1.96004 A16 1.95077 0.00336 0.00000 0.03603 0.03593 1.98670 A17 1.81447 0.00221 0.00000 0.04225 0.04293 1.85739 A18 1.95105 -0.00290 0.00000 -0.03694 -0.03836 1.91269 A19 1.83640 -0.00156 0.00000 -0.00049 -0.00066 1.83574 A20 1.91448 0.00027 0.00000 -0.00337 -0.00351 1.91097 A21 1.99168 -0.00099 0.00000 -0.03055 -0.03168 1.96000 A22 1.95098 0.00335 0.00000 0.03593 0.03583 1.98681 A23 1.81449 0.00221 0.00000 0.04225 0.04292 1.85741 A24 1.95099 -0.00291 0.00000 -0.03699 -0.03840 1.91260 A25 1.91062 -0.00019 0.00000 -0.00797 -0.00771 1.90290 A26 1.91061 -0.00020 0.00000 -0.00799 -0.00773 1.90288 A27 1.84545 0.00091 0.00000 0.01531 0.01533 1.86078 A28 1.97466 -0.00101 0.00000 -0.01273 -0.01270 1.96196 A29 1.87389 0.00149 0.00000 0.01245 0.01248 1.88637 A30 1.92792 -0.00021 0.00000 -0.01012 -0.01016 1.91776 A31 1.90740 -0.00101 0.00000 -0.00727 -0.00730 1.90010 A32 1.93132 -0.00011 0.00000 0.00325 0.00314 1.93445 A33 1.84547 0.00091 0.00000 0.01523 0.01525 1.86072 A34 1.97471 -0.00102 0.00000 -0.01277 -0.01274 1.96197 A35 1.87382 0.00150 0.00000 0.01252 0.01255 1.88637 A36 1.92788 -0.00021 0.00000 -0.01011 -0.01015 1.91773 A37 1.90750 -0.00101 0.00000 -0.00731 -0.00733 1.90017 A38 1.93125 -0.00011 0.00000 0.00332 0.00321 1.93446 A39 1.91159 -0.00082 0.00000 -0.01314 -0.01310 1.89849 A40 1.90695 0.00013 0.00000 -0.00069 -0.00063 1.90632 A41 1.91979 -0.00144 0.00000 -0.01041 -0.01042 1.90936 A42 1.85902 -0.00024 0.00000 0.00183 0.00169 1.86072 A43 1.92922 0.00113 0.00000 0.01002 0.00994 1.93916 A44 1.93622 0.00126 0.00000 0.01244 0.01234 1.94856 A45 1.91980 -0.00144 0.00000 -0.01042 -0.01044 1.90936 A46 1.90692 0.00012 0.00000 -0.00070 -0.00064 1.90628 A47 1.91164 -0.00082 0.00000 -0.01316 -0.01313 1.89851 A48 1.93615 0.00126 0.00000 0.01250 0.01241 1.94856 A49 1.92925 0.00113 0.00000 0.00999 0.00991 1.93916 A50 1.85903 -0.00023 0.00000 0.00185 0.00171 1.86074 D1 -0.00031 0.00001 0.00000 0.00016 0.00016 -0.00015 D2 -3.12537 -0.00083 0.00000 -0.00534 -0.00514 -3.13051 D3 3.12485 0.00085 0.00000 0.00572 0.00551 3.13037 D4 -0.00021 0.00001 0.00000 0.00022 0.00022 0.00001 D5 -2.12559 -0.00019 0.00000 0.00147 0.00169 -2.12390 D6 -0.01333 -0.00044 0.00000 -0.00826 -0.00817 -0.02150 D7 2.12267 -0.00019 0.00000 -0.00356 -0.00366 2.11901 D8 1.03118 -0.00087 0.00000 -0.00310 -0.00286 1.02832 D9 -3.13975 -0.00112 0.00000 -0.01283 -0.01272 3.13072 D10 -1.00375 -0.00086 0.00000 -0.00812 -0.00821 -1.01196 D11 -1.03097 0.00087 0.00000 0.00281 0.00258 -1.02839 D12 3.13997 0.00112 0.00000 0.01261 0.01249 -3.13073 D13 1.00406 0.00085 0.00000 0.00779 0.00788 1.01194 D14 2.12590 0.00019 0.00000 -0.00169 -0.00191 2.12399 D15 0.01365 0.00044 0.00000 0.00811 0.00801 0.02166 D16 -2.12226 0.00018 0.00000 0.00329 0.00339 -2.11886 D17 0.32260 0.00048 0.00000 -0.00142 -0.00124 0.32136 D18 -1.75038 -0.00345 0.00000 -0.02895 -0.02907 -1.77945 D19 2.33066 0.00479 0.00000 0.04381 0.04425 2.37491 D20 -0.32287 -0.00047 0.00000 0.00151 0.00132 -0.32154 D21 1.75014 0.00344 0.00000 0.02898 0.02910 1.77925 D22 -2.33099 -0.00478 0.00000 -0.04371 -0.04415 -2.37515 D23 -0.00038 0.00000 0.00000 0.00011 0.00011 -0.00027 D24 2.10075 0.00322 0.00000 0.04063 0.04047 2.14122 D25 -1.97805 -0.00122 0.00000 -0.03534 -0.03517 -2.01322 D26 -2.10129 -0.00322 0.00000 -0.04048 -0.04032 -2.14161 D27 -0.00017 0.00000 0.00000 0.00004 0.00004 -0.00013 D28 2.20422 -0.00444 0.00000 -0.07593 -0.07560 2.12862 D29 1.97730 0.00122 0.00000 0.03553 0.03536 2.01266 D30 -2.20476 0.00444 0.00000 0.07606 0.07572 -2.12904 D31 -0.00037 0.00000 0.00000 0.00009 0.00009 -0.00029 D32 -0.19605 0.00027 0.00000 0.00324 0.00311 -0.19294 D33 1.88081 0.00143 0.00000 0.01799 0.01806 1.89887 D34 -2.29509 0.00108 0.00000 0.01857 0.01940 -2.27569 D35 -0.97647 0.00051 0.00000 0.00049 0.00035 -0.97612 D36 -3.11878 0.00129 0.00000 0.01218 0.01210 -3.10668 D37 1.03564 0.00224 0.00000 0.01945 0.01937 1.05501 D38 -3.00639 0.00027 0.00000 -0.01825 -0.01847 -3.02486 D39 1.13448 0.00105 0.00000 -0.00656 -0.00672 1.12776 D40 -0.99428 0.00199 0.00000 0.00071 0.00055 -0.99373 D41 1.25104 -0.00279 0.00000 -0.07061 -0.07011 1.18094 D42 -0.89127 -0.00201 0.00000 -0.05892 -0.05836 -0.94962 D43 -3.02003 -0.00107 0.00000 -0.05165 -0.05109 -3.07112 D44 0.19667 -0.00028 0.00000 -0.00343 -0.00329 0.19338 D45 -1.88022 -0.00144 0.00000 -0.01822 -0.01828 -1.89850 D46 2.29563 -0.00108 0.00000 -0.01869 -0.01952 2.27610 D47 0.97666 -0.00051 0.00000 -0.00048 -0.00034 0.97633 D48 3.11903 -0.00130 0.00000 -0.01226 -0.01219 3.10685 D49 -1.03543 -0.00224 0.00000 -0.01947 -0.01938 -1.05481 D50 3.00669 -0.00026 0.00000 0.01826 0.01848 3.02517 D51 -1.13413 -0.00105 0.00000 0.00648 0.00663 -1.12750 D52 0.99460 -0.00199 0.00000 -0.00072 -0.00057 0.99403 D53 -1.25063 0.00279 0.00000 0.07052 0.07002 -1.18060 D54 0.89174 0.00200 0.00000 0.05873 0.05817 0.94992 D55 3.02047 0.00106 0.00000 0.05153 0.05097 3.07144 D56 0.95503 0.00014 0.00000 0.00557 0.00570 0.96073 D57 3.08428 0.00087 0.00000 0.01397 0.01400 3.09828 D58 -1.16871 0.00019 0.00000 0.00835 0.00835 -1.16036 D59 -1.03876 -0.00120 0.00000 -0.01526 -0.01518 -1.05394 D60 1.09049 -0.00048 0.00000 -0.00686 -0.00688 1.08361 D61 3.12069 -0.00115 0.00000 -0.01248 -0.01253 3.10816 D62 3.11771 -0.00020 0.00000 0.00009 0.00024 3.11795 D63 -1.03622 0.00053 0.00000 0.00849 0.00854 -1.02768 D64 0.99397 -0.00015 0.00000 0.00287 0.00289 0.99686 D65 1.16859 -0.00019 0.00000 -0.00827 -0.00828 1.16031 D66 -3.08442 -0.00086 0.00000 -0.01389 -0.01393 -3.09835 D67 -0.95507 -0.00014 0.00000 -0.00555 -0.00569 -0.96076 D68 -3.12076 0.00115 0.00000 0.01248 0.01254 -3.10823 D69 -1.09059 0.00048 0.00000 0.00686 0.00688 -1.08371 D70 1.03876 0.00120 0.00000 0.01520 0.01512 1.05388 D71 -0.99407 0.00015 0.00000 -0.00283 -0.00285 -0.99692 D72 1.03611 -0.00053 0.00000 -0.00846 -0.00851 1.02760 D73 -3.11773 0.00019 0.00000 -0.00011 -0.00027 -3.11800 D74 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D75 -2.11181 -0.00002 0.00000 -0.00035 -0.00027 -2.11208 D76 2.11320 -0.00124 0.00000 -0.01678 -0.01682 2.09638 D77 -2.11312 0.00123 0.00000 0.01677 0.01680 -2.09632 D78 2.05826 0.00121 0.00000 0.01640 0.01651 2.07477 D79 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D80 2.11187 0.00002 0.00000 0.00038 0.00030 2.11217 D81 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D82 -2.05811 -0.00121 0.00000 -0.01643 -0.01654 -2.07465 Item Value Threshold Converged? Maximum Force 0.013081 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.133274 0.001800 NO RMS Displacement 0.023860 0.001200 NO Predicted change in Energy=-4.217817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022001 -0.668011 -0.665523 2 1 0 2.819105 -1.286424 -1.069778 3 6 0 2.021903 0.668579 -0.665202 4 1 0 2.818970 1.287317 -1.069032 5 6 0 -2.312190 -0.000078 0.310436 6 6 0 -0.431605 -0.774585 -0.821700 7 6 0 -0.431659 0.774865 -0.821410 8 8 0 -1.696031 -1.151139 -0.250693 9 8 0 -1.696205 1.151142 -0.250629 10 6 0 0.793912 -1.291906 -0.025826 11 1 0 0.819902 -2.384849 -0.051983 12 6 0 0.793727 1.291958 -0.025185 13 1 0 0.819531 2.384921 -0.050797 14 6 0 0.697430 0.776339 1.434758 15 1 0 1.545337 1.170502 2.004341 16 1 0 -0.207756 1.180169 1.900899 17 6 0 0.697526 -0.777037 1.434369 18 1 0 -0.207642 -1.181209 1.900242 19 1 0 1.545455 -1.171381 2.003791 20 1 0 -0.413261 1.189976 -1.832865 21 1 0 -0.413468 -1.189360 -1.833295 22 1 0 -2.188984 -0.000117 1.400741 23 1 0 -3.369380 -0.000110 0.031743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086845 0.000000 3 C 1.336590 2.149710 0.000000 4 H 2.149718 2.573742 1.086845 0.000000 5 C 4.492643 5.467162 4.492586 5.467094 0.000000 6 C 2.460881 3.300097 2.850775 3.857312 2.327700 7 C 2.850726 3.857209 2.460826 3.300078 2.327661 8 O 3.772169 4.590823 4.160075 5.196247 1.421077 9 O 4.160110 5.196226 3.772143 4.590767 1.421104 10 C 1.518769 2.278436 2.400055 3.441152 3.380792 11 H 2.183806 2.497850 3.338303 4.302960 3.953287 12 C 2.400035 3.441131 1.518762 2.278431 3.380639 13 H 3.338295 4.302952 2.183808 2.497858 3.953022 14 C 2.872597 3.876751 2.485090 3.321294 3.305259 15 H 3.276509 4.136324 2.757807 3.328875 4.372652 16 H 3.869639 4.906209 3.437728 4.241820 2.889844 17 C 2.485089 3.321344 2.872625 3.876738 3.305341 18 H 3.437707 4.241849 3.869637 4.906179 2.889927 19 H 2.757847 3.329001 3.276581 4.136337 4.372736 20 H 3.278003 4.142832 2.750512 3.322685 3.100951 21 H 2.750819 3.322936 3.278324 4.143270 3.100826 22 H 4.737924 5.730532 4.737809 5.730346 1.097244 23 H 5.477158 6.416019 5.477116 6.415984 1.093307 6 7 8 9 10 6 C 0.000000 7 C 1.549450 0.000000 8 O 1.437572 2.373572 0.000000 9 O 2.373554 1.437516 2.302281 0.000000 10 C 1.550138 2.531110 2.504036 3.495669 0.000000 11 H 2.179836 3.484568 2.809171 4.344363 1.093565 12 C 2.531102 1.550139 3.495493 2.504080 2.583863 13 H 3.484553 2.179817 4.344160 2.809105 3.677000 14 C 2.961704 2.522922 3.504935 2.951355 2.533821 15 H 3.959567 3.471298 4.580574 3.948780 3.278669 16 H 3.359124 2.761407 3.504184 2.616371 3.290404 17 C 2.522853 2.961755 2.951016 3.505287 1.551306 18 H 2.761244 3.359136 2.615861 3.504558 2.173730 19 H 3.471255 3.959623 3.948460 4.580926 2.167646 20 H 2.209591 1.093479 3.103158 2.037382 3.298847 21 H 1.093477 2.209620 2.037415 3.102934 2.176057 22 H 2.937247 2.937131 2.072459 2.072498 3.549856 23 H 3.155740 3.155734 2.050545 2.050519 4.359478 11 12 13 14 15 11 H 0.000000 12 C 3.676997 0.000000 13 H 4.769769 1.093567 0.000000 14 C 3.495498 1.551312 2.193015 0.000000 15 H 4.170760 2.167636 2.495034 1.094868 0.000000 16 H 4.192753 2.173767 2.513137 1.095321 1.756169 17 C 2.193006 2.533829 3.495508 1.553376 2.199218 18 H 2.513121 3.290374 4.192721 2.206314 2.935015 19 H 2.495023 3.278700 4.170800 2.199217 2.341883 20 H 4.179905 2.175989 2.474558 3.475930 4.308206 21 H 2.474565 3.299018 4.180080 3.972183 4.912567 22 H 4.104966 3.549547 4.104452 2.989218 3.959777 23 H 4.821211 4.359374 4.821012 4.371529 5.423644 16 17 18 19 20 16 H 0.000000 17 C 2.206318 0.000000 18 H 2.361377 1.095318 0.000000 19 H 2.934982 1.094866 1.756179 0.000000 20 H 3.739428 3.972128 4.427289 4.912485 0.000000 21 H 4.427323 3.475909 3.739216 4.308240 2.379336 22 H 2.359766 2.989427 2.360126 3.959995 3.876302 23 H 3.857806 4.371578 3.857832 5.423693 3.692114 21 22 23 21 H 0.000000 22 H 3.876306 0.000000 23 H 3.691897 1.807620 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 2.027650 -0.668037 -0.668593 2 1 0 2.824746 -1.286460 -1.072848 3 6 0 2.027567 0.668553 -0.668272 4 1 0 2.824641 1.287282 -1.072102 5 6 0 -2.306533 -0.000054 0.307366 6 6 0 -0.425958 -0.774583 -0.824770 7 6 0 -0.425994 0.774867 -0.824480 8 8 0 -1.690388 -1.151122 -0.253762 9 8 0 -1.690536 1.151159 -0.253699 10 6 0 0.799553 -1.291917 -0.028896 11 1 0 0.825530 -2.384861 -0.055052 12 6 0 0.799399 1.291946 -0.028255 13 1 0 0.825215 2.384908 -0.053866 14 6 0 0.703095 0.776328 1.431688 15 1 0 1.551007 1.170481 2.001271 16 1 0 -0.202086 1.180169 1.897829 17 6 0 0.703173 -0.777048 1.431299 18 1 0 -0.201999 -1.181209 1.897172 19 1 0 1.551097 -1.171401 2.000722 20 1 0 -0.407591 1.189978 -1.835935 21 1 0 -0.407826 -1.189358 -1.836365 22 1 0 -2.183327 -0.000094 1.397671 23 1 0 -3.363723 -0.000073 0.028674 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131506 1.1749859 1.0761135 Standard basis: 6-31G(d) (6D, 7F) 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 675.8619492364 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000144 0.000008 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. 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) = -500.584501523 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 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 -0.002337041 -0.003881260 0.000501051 2 1 0.000594492 0.000881397 -0.000151448 3 6 -0.002330976 0.003878806 0.000519302 4 1 0.000591767 -0.000882357 -0.000158560 5 6 0.008418434 0.000011050 -0.007960369 6 6 -0.004596155 -0.002801786 0.001430636 7 6 -0.004576634 0.002793991 0.001411729 8 8 0.002402245 0.005040165 0.000422207 9 8 0.002385996 -0.005044824 0.000442276 10 6 0.000840167 -0.000363617 -0.001056603 11 1 -0.000146473 -0.000326935 0.000210740 12 6 0.000836510 0.000369496 -0.001052323 13 1 -0.000145132 0.000325815 0.000211359 14 6 0.000470794 0.000845979 0.001464090 15 1 0.000096494 -0.000524296 0.000123031 16 1 -0.000183377 -0.000445338 -0.000575116 17 6 0.000470531 -0.000845835 0.001466756 18 1 -0.000182819 0.000446186 -0.000572613 19 1 0.000097170 0.000523705 0.000122698 20 1 0.000658733 -0.000472568 -0.000636717 21 1 0.000663872 0.000473667 -0.000637531 22 1 -0.001887654 0.000000622 0.002514224 23 1 -0.002140944 -0.000002062 0.001961179 ------------------------------------------------------------------- Cartesian Forces: Max 0.008418434 RMS 0.002203782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005117053 RMS 0.000931158 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6762D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01261 0.01606 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08428 0.08831 0.09161 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23703 0.24190 Eigenvalues --- 0.25245 0.25774 0.27139 0.27759 0.27793 Eigenvalues --- 0.29956 0.32053 0.32905 0.32924 0.32941 Eigenvalues --- 0.33108 0.33157 0.33250 0.33288 0.33747 Eigenvalues --- 0.34368 0.35007 0.36129 0.36217 0.36266 Eigenvalues --- 0.39357 0.39453 0.51660 RFO step: Lambda=-5.92131778D-04 EMin= 3.65422627D-03 Quartic linear search produced a step of 0.10670. Iteration 1 RMS(Cart)= 0.00890780 RMS(Int)= 0.00009013 Iteration 2 RMS(Cart)= 0.00007411 RMS(Int)= 0.00004039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R2 2.52579 0.00265 -0.00110 0.00541 0.00431 2.53010 R3 2.87006 -0.00170 0.00021 -0.00626 -0.00605 2.86400 R4 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R5 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86401 R6 2.68545 -0.00401 -0.00352 -0.01162 -0.01510 2.67034 R7 2.68550 -0.00402 -0.00353 -0.01165 -0.01514 2.67036 R8 2.07349 0.00229 -0.00037 0.00759 0.00721 2.08070 R9 2.06605 0.00157 -0.00123 0.00551 0.00427 2.07033 R10 2.92804 0.00059 -0.00162 0.00647 0.00484 2.93288 R11 2.71662 -0.00512 -0.00127 -0.01362 -0.01490 2.70172 R12 2.92934 -0.00013 -0.00073 -0.00004 -0.00076 2.92858 R13 2.06637 0.00042 -0.00268 0.00221 -0.00047 2.06590 R14 2.71651 -0.00510 -0.00126 -0.01356 -0.01483 2.70168 R15 2.92934 -0.00013 -0.00074 -0.00003 -0.00075 2.92859 R16 2.06638 0.00042 -0.00269 0.00221 -0.00048 2.06590 R17 2.06654 0.00032 -0.00274 0.00188 -0.00086 2.06568 R18 2.93154 0.00116 0.00011 0.00437 0.00447 2.93601 R19 2.06654 0.00032 -0.00274 0.00188 -0.00086 2.06568 R20 2.93155 0.00115 0.00012 0.00434 0.00445 2.93600 R21 2.06900 -0.00005 -0.00176 0.00036 -0.00140 2.06760 R22 2.06986 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R23 2.93546 0.00055 0.00186 0.00090 0.00272 2.93817 R24 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R25 2.06900 -0.00005 -0.00176 0.00036 -0.00140 2.06760 A1 2.17626 -0.00116 -0.00288 -0.00800 -0.01088 2.16538 A2 2.11293 0.00103 0.00351 0.00498 0.00848 2.12142 A3 1.99394 0.00013 -0.00063 0.00296 0.00233 1.99627 A4 2.17627 -0.00116 -0.00288 -0.00802 -0.01090 2.16537 A5 1.99392 0.00013 -0.00063 0.00298 0.00234 1.99627 A6 2.11294 0.00103 0.00351 0.00498 0.00848 2.12142 A7 1.88844 0.00106 0.00190 0.00315 0.00498 1.89343 A8 1.92160 0.00034 0.00103 0.00507 0.00604 1.92764 A9 1.89503 0.00030 0.00229 0.00482 0.00697 1.90200 A10 1.92162 0.00034 0.00104 0.00506 0.00604 1.92765 A11 1.89496 0.00030 0.00229 0.00485 0.00699 1.90196 A12 1.94107 -0.00226 -0.00805 -0.02230 -0.03033 1.91074 A13 1.83572 -0.00052 -0.00007 -0.00251 -0.00263 1.83309 A14 1.91098 0.00026 -0.00038 0.00170 0.00130 1.91228 A15 1.96004 -0.00020 -0.00339 -0.00307 -0.00656 1.95348 A16 1.98670 -0.00027 0.00383 -0.00713 -0.00330 1.98340 A17 1.85739 0.00069 0.00458 0.00822 0.01288 1.87028 A18 1.91269 0.00002 -0.00409 0.00249 -0.00177 1.91092 A19 1.83574 -0.00052 -0.00007 -0.00254 -0.00265 1.83310 A20 1.91097 0.00026 -0.00037 0.00170 0.00131 1.91227 A21 1.96000 -0.00020 -0.00338 -0.00304 -0.00653 1.95347 A22 1.98681 -0.00027 0.00382 -0.00717 -0.00335 1.98347 A23 1.85741 0.00069 0.00458 0.00820 0.01287 1.87028 A24 1.91260 0.00003 -0.00410 0.00253 -0.00174 1.91086 A25 1.90290 -0.00003 -0.00082 -0.00118 -0.00197 1.90094 A26 1.90288 -0.00003 -0.00082 -0.00117 -0.00196 1.90093 A27 1.86078 -0.00064 0.00164 -0.00658 -0.00495 1.85583 A28 1.96196 0.00033 -0.00136 0.00450 0.00315 1.96511 A29 1.88637 0.00004 0.00133 -0.00064 0.00070 1.88706 A30 1.91776 0.00023 -0.00108 0.00237 0.00129 1.91905 A31 1.90010 0.00007 -0.00078 0.00008 -0.00070 1.89940 A32 1.93445 -0.00006 0.00033 -0.00010 0.00021 1.93467 A33 1.86072 -0.00064 0.00163 -0.00654 -0.00492 1.85581 A34 1.96197 0.00033 -0.00136 0.00450 0.00315 1.96512 A35 1.88637 0.00004 0.00134 -0.00065 0.00069 1.88706 A36 1.91773 0.00023 -0.00108 0.00239 0.00130 1.91904 A37 1.90017 0.00007 -0.00078 0.00004 -0.00074 1.89943 A38 1.93446 -0.00006 0.00034 -0.00010 0.00022 1.93467 A39 1.89849 0.00036 -0.00140 0.00609 0.00470 1.90319 A40 1.90632 -0.00025 -0.00007 -0.00454 -0.00461 1.90171 A41 1.90936 0.00012 -0.00111 0.00217 0.00105 1.91042 A42 1.86072 0.00028 0.00018 0.00473 0.00490 1.86562 A43 1.93916 -0.00030 0.00106 -0.00283 -0.00179 1.93737 A44 1.94856 -0.00018 0.00132 -0.00537 -0.00408 1.94449 A45 1.90936 0.00011 -0.00111 0.00218 0.00106 1.91042 A46 1.90628 -0.00025 -0.00007 -0.00452 -0.00459 1.90169 A47 1.89851 0.00036 -0.00140 0.00608 0.00468 1.90319 A48 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A49 1.93916 -0.00030 0.00106 -0.00283 -0.00179 1.93737 A50 1.86074 0.00028 0.00018 0.00472 0.00489 1.86563 D1 -0.00015 0.00000 0.00002 0.00014 0.00015 0.00000 D2 -3.13051 0.00015 -0.00055 0.00635 0.00578 -3.12473 D3 3.13037 -0.00015 0.00059 -0.00628 -0.00567 3.12470 D4 0.00001 0.00000 0.00002 -0.00007 -0.00004 -0.00003 D5 -2.12390 -0.00012 0.00018 -0.00554 -0.00535 -2.12925 D6 -0.02150 -0.00006 -0.00087 -0.00427 -0.00515 -0.02665 D7 2.11901 0.00010 -0.00039 -0.00191 -0.00233 2.11668 D8 1.02832 0.00004 -0.00031 0.00071 0.00044 1.02876 D9 3.13072 0.00010 -0.00136 0.00198 0.00064 3.13136 D10 -1.01196 0.00027 -0.00088 0.00435 0.00346 -1.00849 D11 -1.02839 -0.00004 0.00027 -0.00059 -0.00035 -1.02874 D12 -3.13073 -0.00010 0.00133 -0.00190 -0.00059 -3.13131 D13 1.01194 -0.00027 0.00084 -0.00425 -0.00340 1.00854 D14 2.12399 0.00012 -0.00020 0.00547 0.00526 2.12924 D15 0.02166 0.00006 0.00085 0.00416 0.00502 0.02668 D16 -2.11886 -0.00011 0.00036 0.00181 0.00220 -2.11666 D17 0.32136 0.00025 -0.00013 0.01205 0.01197 0.33332 D18 -1.77945 -0.00102 -0.00310 0.00092 -0.00222 -1.78167 D19 2.37491 0.00137 0.00472 0.02219 0.02700 2.40192 D20 -0.32154 -0.00025 0.00014 -0.01198 -0.01188 -0.33342 D21 1.77925 0.00102 0.00311 -0.00084 0.00231 1.78156 D22 -2.37515 -0.00137 -0.00471 -0.02210 -0.02690 -2.40205 D23 -0.00027 0.00000 0.00001 0.00011 0.00012 -0.00015 D24 2.14122 -0.00049 0.00432 -0.00903 -0.00473 2.13649 D25 -2.01322 -0.00041 -0.00375 -0.00666 -0.01039 -2.02361 D26 -2.14161 0.00049 -0.00430 0.00919 0.00491 -2.13670 D27 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00007 D28 2.12862 0.00008 -0.00807 0.00242 -0.00560 2.12302 D29 2.01266 0.00041 0.00377 0.00690 0.01065 2.02331 D30 -2.12904 -0.00008 0.00808 -0.00224 0.00580 -2.12324 D31 -0.00029 0.00000 0.00001 0.00013 0.00014 -0.00015 D32 -0.19294 0.00002 0.00033 -0.00659 -0.00625 -0.19919 D33 1.89887 -0.00016 0.00193 -0.01021 -0.00825 1.89062 D34 -2.27569 0.00018 0.00207 -0.00575 -0.00357 -2.27926 D35 -0.97612 -0.00008 0.00004 0.00045 0.00046 -0.97566 D36 -3.10668 -0.00023 0.00129 -0.00233 -0.00106 -3.10773 D37 1.05501 -0.00034 0.00207 -0.00374 -0.00168 1.05333 D38 -3.02486 0.00057 -0.00197 0.00694 0.00496 -3.01991 D39 1.12776 0.00043 -0.00072 0.00416 0.00344 1.13120 D40 -0.99373 0.00031 0.00006 0.00275 0.00281 -0.99092 D41 1.18094 -0.00014 -0.00748 -0.00062 -0.00804 1.17289 D42 -0.94962 -0.00029 -0.00623 -0.00340 -0.00956 -0.95919 D43 -3.07112 -0.00040 -0.00545 -0.00481 -0.01019 -3.08131 D44 0.19338 -0.00002 -0.00035 0.00641 0.00605 0.19943 D45 -1.89850 0.00016 -0.00195 0.01006 0.00808 -1.89042 D46 2.27610 -0.00018 -0.00208 0.00559 0.00339 2.27949 D47 0.97633 0.00008 -0.00004 -0.00057 -0.00058 0.97575 D48 3.10685 0.00023 -0.00130 0.00225 0.00096 3.10781 D49 -1.05481 0.00034 -0.00207 0.00363 0.00157 -1.05324 D50 3.02517 -0.00057 0.00197 -0.00711 -0.00512 3.02004 D51 -1.12750 -0.00043 0.00071 -0.00429 -0.00358 -1.13108 D52 0.99403 -0.00031 -0.00006 -0.00291 -0.00297 0.99106 D53 -1.18060 0.00014 0.00747 0.00044 0.00785 -1.17275 D54 0.94992 0.00029 0.00621 0.00325 0.00940 0.95931 D55 3.07144 0.00040 0.00544 0.00464 0.01001 3.08145 D56 0.96073 -0.00027 0.00061 -0.00464 -0.00402 0.95670 D57 3.09828 -0.00058 0.00149 -0.01280 -0.01130 3.08698 D58 -1.16036 -0.00019 0.00089 -0.00629 -0.00540 -1.16576 D59 -1.05394 0.00043 -0.00162 0.00342 0.00181 -1.05214 D60 1.08361 0.00012 -0.00073 -0.00474 -0.00547 1.07814 D61 3.10816 0.00051 -0.00134 0.00177 0.00043 3.10858 D62 3.11795 0.00014 0.00003 0.00048 0.00052 3.11847 D63 -1.02768 -0.00018 0.00091 -0.00768 -0.00676 -1.03444 D64 0.99686 0.00022 0.00031 -0.00116 -0.00086 0.99601 D65 1.16031 0.00019 -0.00088 0.00633 0.00545 1.16577 D66 -3.09835 0.00058 -0.00149 0.01285 0.01136 -3.08699 D67 -0.96076 0.00027 -0.00061 0.00468 0.00406 -0.95670 D68 -3.10823 -0.00051 0.00134 -0.00171 -0.00036 -3.10859 D69 -1.08371 -0.00012 0.00073 0.00481 0.00554 -1.07816 D70 1.05388 -0.00043 0.00161 -0.00336 -0.00175 1.05213 D71 -0.99692 -0.00021 -0.00030 0.00121 0.00091 -0.99602 D72 1.02760 0.00018 -0.00091 0.00773 0.00681 1.03441 D73 -3.11800 -0.00013 -0.00003 -0.00044 -0.00048 -3.11848 D74 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D75 -2.11208 0.00036 -0.00003 0.00768 0.00765 -2.10442 D76 2.09638 0.00033 -0.00179 0.00716 0.00536 2.10174 D77 -2.09632 -0.00033 0.00179 -0.00723 -0.00543 -2.10175 D78 2.07477 0.00003 0.00176 0.00048 0.00225 2.07702 D79 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D80 2.11217 -0.00036 0.00003 -0.00776 -0.00773 2.10443 D81 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00002 D82 -2.07465 -0.00003 -0.00177 -0.00057 -0.00235 -2.07700 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059288 0.001800 NO RMS Displacement 0.008922 0.001200 NO Predicted change in Energy=-3.413289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014129 -0.669181 -0.666560 2 1 0 2.819406 -1.278205 -1.070588 3 6 0 2.014067 0.669690 -0.666218 4 1 0 2.819289 1.278993 -1.069934 5 6 0 -2.291576 -0.000121 0.310627 6 6 0 -0.431867 -0.775848 -0.825326 7 6 0 -0.431924 0.776165 -0.825001 8 8 0 -1.688897 -1.146726 -0.254068 9 8 0 -1.689044 1.146714 -0.253782 10 6 0 0.790846 -1.294949 -0.027084 11 1 0 0.816269 -2.387476 -0.052281 12 6 0 0.790706 1.295018 -0.026456 13 1 0 0.815997 2.387560 -0.051137 14 6 0 0.691594 0.777087 1.434983 15 1 0 1.535358 1.169157 2.010702 16 1 0 -0.218499 1.176349 1.892695 17 6 0 0.691684 -0.777726 1.434609 18 1 0 -0.218368 -1.177309 1.892113 19 1 0 1.535494 -1.169971 2.010141 20 1 0 -0.405355 1.184591 -1.838720 21 1 0 -0.405419 -1.183856 -1.839216 22 1 0 -2.168450 -0.000262 1.404783 23 1 0 -3.358820 -0.000133 0.063117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087484 0.000000 3 C 1.338871 2.146248 0.000000 4 H 2.146247 2.557199 1.087484 0.000000 5 C 4.465605 5.446411 4.465583 5.446377 0.000000 6 C 2.453464 3.298984 2.845609 3.853859 2.313149 7 C 2.845576 3.853816 2.453451 3.298972 2.313131 8 O 3.756408 4.583534 4.145018 5.183965 1.413084 9 O 4.145039 5.183968 3.756419 4.583522 1.413093 10 C 1.515565 2.281280 2.400952 3.439084 3.360350 11 H 2.182829 2.505990 3.340344 4.300082 3.935717 12 C 2.400953 3.439086 1.515566 2.281283 3.360279 13 H 3.340349 4.300089 2.182836 2.506003 3.935594 14 C 2.873547 3.876816 2.485058 3.324696 3.281391 15 H 3.282748 4.139167 2.764874 3.339290 4.347745 16 H 3.865280 4.902525 3.433524 4.244510 2.860886 17 C 2.485066 3.324709 2.873531 3.876794 3.281439 18 H 3.433518 4.244509 3.865259 4.902500 2.860954 19 H 2.764888 3.339317 3.282725 4.139132 4.347799 20 H 3.265629 4.129706 2.737423 3.316365 3.095329 21 H 2.737559 3.316502 3.265803 4.129911 3.095262 22 H 4.715070 5.713083 4.715011 5.712991 1.101061 23 H 5.463391 6.410089 5.463379 6.410071 1.095569 6 7 8 9 10 6 C 0.000000 7 C 1.552012 0.000000 8 O 1.429688 2.367161 0.000000 9 O 2.367150 1.429667 2.293439 0.000000 10 C 1.549737 2.534038 2.494517 3.487544 0.000000 11 H 2.180089 3.487650 2.802862 4.336784 1.093112 12 C 2.534041 1.549744 3.487456 2.494560 2.589967 13 H 3.487647 2.180084 4.336686 2.802854 3.682674 14 C 2.963573 2.523850 3.495809 2.942106 2.537878 15 H 3.961826 3.473593 4.570373 3.940197 3.283091 16 H 3.353242 2.755280 3.488171 2.602065 3.288106 17 C 2.523821 2.963597 2.941930 3.495997 1.553672 18 H 2.755218 3.353263 2.601823 3.488385 2.171559 19 H 3.473573 3.961844 3.940035 4.570560 2.172649 20 H 2.207032 1.093226 3.097360 2.039932 3.295609 21 H 1.093227 2.207038 2.039948 3.097233 2.174216 22 H 2.930979 2.930921 2.072712 2.072733 3.533255 23 H 3.155648 3.155648 2.050348 2.050325 4.347920 11 12 13 14 15 11 H 0.000000 12 C 3.682673 0.000000 13 H 4.775036 1.093113 0.000000 14 C 3.498851 1.553667 2.194915 0.000000 15 H 4.174041 2.172639 2.500633 1.094125 0.000000 16 H 4.189812 2.171571 2.513105 1.094157 1.757837 17 C 2.194916 2.537870 3.498847 1.554814 2.198641 18 H 2.513095 3.288091 4.189800 2.203783 2.931811 19 H 2.500637 3.283079 4.174035 2.198638 2.339128 20 H 4.176528 2.174179 2.476749 3.476562 4.310992 21 H 2.476764 3.295699 4.176613 3.971035 4.911736 22 H 4.090278 3.533101 4.090027 2.963956 3.931014 23 H 4.810831 4.347874 4.810741 4.346486 5.395674 16 17 18 19 20 16 H 0.000000 17 C 2.203789 0.000000 18 H 2.353657 1.094153 0.000000 19 H 2.931808 1.094124 1.757844 0.000000 20 H 3.736100 3.971002 4.419576 4.911678 0.000000 21 H 4.419578 3.476565 3.736021 4.311019 2.368447 22 H 2.329116 2.964070 2.329324 3.931142 3.877201 23 H 3.820089 4.346519 3.820132 5.395714 3.707224 21 22 23 21 H 0.000000 22 H 3.877203 0.000000 23 H 3.707108 1.793613 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 2.020087 -0.669318 -0.666122 2 1 0 2.825785 -1.278414 -1.069201 3 6 0 2.020057 0.669553 -0.665951 4 1 0 2.825732 1.278785 -1.068872 5 6 0 -2.286657 -0.000027 0.306319 6 6 0 -0.425739 -0.775945 -0.827521 7 6 0 -0.425757 0.776068 -0.827394 8 8 0 -1.683395 -1.146718 -0.257577 9 8 0 -1.683485 1.146721 -0.257583 10 6 0 0.796096 -1.294975 -0.027890 11 1 0 0.821520 -2.387505 -0.052921 12 6 0 0.796021 1.294993 -0.027593 13 1 0 0.821365 2.387531 -0.052386 14 6 0 0.695314 0.777251 1.433804 15 1 0 1.538464 1.169373 2.010385 16 1 0 -0.215264 1.176593 1.890480 17 6 0 0.695366 -0.777563 1.433628 18 1 0 -0.215191 -1.177064 1.890199 19 1 0 1.538542 -1.169755 2.010123 20 1 0 -0.398081 1.184364 -1.841136 21 1 0 -0.398203 -1.184083 -1.841330 22 1 0 -2.164715 -0.000031 1.400608 23 1 0 -3.353632 -0.000043 0.057655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115624 1.1830205 1.0837397 Standard basis: 6-31G(d) (6D, 7F) 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 677.1215898643 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000709 0.000007 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. 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) = -500.584850563 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0092 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 0.000026976 -0.001069459 0.000234324 2 1 -0.000188029 0.000435460 0.000045645 3 6 0.000026349 0.001070135 0.000233376 4 1 -0.000188449 -0.000435186 0.000044768 5 6 -0.000278305 0.000004434 -0.000580232 6 6 -0.000815126 -0.001274501 0.000980526 7 6 -0.000805352 0.001271832 0.000973289 8 8 0.000557173 0.001252747 -0.000661643 9 8 0.000553478 -0.001253428 -0.000652502 10 6 0.001112334 0.000595708 -0.000411146 11 1 -0.000149509 -0.000603867 0.000172436 12 6 0.001110059 -0.000594424 -0.000411568 13 1 -0.000148462 0.000603316 0.000172739 14 6 0.000142037 -0.000261706 -0.000116241 15 1 0.000316656 -0.000007585 0.000060616 16 1 -0.000333794 0.000113976 0.000193470 17 6 0.000142856 0.000261768 -0.000117247 18 1 -0.000334515 -0.000114649 0.000194953 19 1 0.000316571 0.000006911 0.000060034 20 1 -0.000136302 0.000280648 -0.000623381 21 1 -0.000133330 -0.000280983 -0.000623001 22 1 0.000037834 0.000000376 0.000822261 23 1 -0.000831150 -0.000001521 0.000008524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274501 RMS 0.000561802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836180 RMS 0.000281561 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5472D-01 Trust test= 1.02D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05544 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08454 0.08767 0.08870 0.10195 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14973 0.15985 Eigenvalues --- 0.16309 0.19024 0.20782 0.23680 0.24184 Eigenvalues --- 0.25477 0.25784 0.27276 0.27765 0.27805 Eigenvalues --- 0.30068 0.32622 0.32905 0.32940 0.32942 Eigenvalues --- 0.33111 0.33157 0.33254 0.33288 0.33742 Eigenvalues --- 0.34294 0.35732 0.36093 0.36217 0.36758 Eigenvalues --- 0.38168 0.39337 0.51233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63272471D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02950 -0.02950 Iteration 1 RMS(Cart)= 0.00481317 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R2 2.53010 0.00053 0.00013 0.00128 0.00140 2.53150 R3 2.86400 -0.00029 -0.00018 -0.00110 -0.00128 2.86273 R4 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R5 2.86401 -0.00029 -0.00018 -0.00110 -0.00128 2.86273 R6 2.67034 -0.00015 -0.00045 -0.00136 -0.00181 2.66853 R7 2.67036 -0.00015 -0.00045 -0.00138 -0.00182 2.66854 R8 2.08070 0.00082 0.00021 0.00280 0.00301 2.08372 R9 2.07033 0.00081 0.00013 0.00256 0.00268 2.07301 R10 2.93288 0.00083 0.00014 0.00308 0.00322 2.93610 R11 2.70172 -0.00042 -0.00044 -0.00194 -0.00238 2.69934 R12 2.92858 0.00082 -0.00002 0.00295 0.00293 2.93150 R13 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R14 2.70168 -0.00042 -0.00044 -0.00192 -0.00235 2.69933 R15 2.92859 0.00082 -0.00002 0.00294 0.00292 2.93151 R16 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R17 2.06568 0.00060 -0.00003 0.00159 0.00156 2.06725 R18 2.93601 0.00016 0.00013 0.00071 0.00085 2.93686 R19 2.06568 0.00060 -0.00003 0.00159 0.00156 2.06725 R20 2.93600 0.00016 0.00013 0.00072 0.00085 2.93685 R21 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 R22 2.06766 0.00040 -0.00006 0.00098 0.00091 2.06857 R23 2.93817 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R24 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R25 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 A1 2.16538 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A2 2.12142 0.00024 0.00025 0.00223 0.00248 2.12390 A3 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A4 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A5 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A6 2.12142 0.00024 0.00025 0.00223 0.00248 2.12390 A7 1.89343 -0.00081 0.00015 -0.00299 -0.00285 1.89058 A8 1.92764 0.00015 0.00018 0.00036 0.00053 1.92817 A9 1.90200 0.00033 0.00021 0.00256 0.00277 1.90477 A10 1.92765 0.00015 0.00018 0.00035 0.00053 1.92818 A11 1.90196 0.00033 0.00021 0.00259 0.00279 1.90475 A12 1.91074 -0.00014 -0.00089 -0.00278 -0.00368 1.90706 A13 1.83309 -0.00041 -0.00008 -0.00172 -0.00180 1.83129 A14 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A15 1.95348 0.00017 -0.00019 -0.00118 -0.00137 1.95211 A16 1.98340 0.00070 -0.00010 0.00577 0.00567 1.98907 A17 1.87028 -0.00019 0.00038 -0.00147 -0.00109 1.86919 A18 1.91092 -0.00011 -0.00005 -0.00091 -0.00096 1.90996 A19 1.83310 -0.00041 -0.00008 -0.00172 -0.00180 1.83129 A20 1.91227 -0.00015 0.00004 -0.00050 -0.00046 1.91181 A21 1.95347 0.00017 -0.00019 -0.00117 -0.00136 1.95211 A22 1.98347 0.00070 -0.00010 0.00574 0.00564 1.98911 A23 1.87028 -0.00019 0.00038 -0.00148 -0.00110 1.86918 A24 1.91086 -0.00011 -0.00005 -0.00088 -0.00093 1.90993 A25 1.90094 0.00084 -0.00006 0.00365 0.00360 1.90453 A26 1.90093 0.00084 -0.00006 0.00366 0.00360 1.90453 A27 1.85583 0.00005 -0.00015 0.00011 -0.00004 1.85579 A28 1.96511 0.00014 0.00009 0.00200 0.00210 1.96720 A29 1.88706 -0.00025 0.00002 -0.00167 -0.00165 1.88542 A30 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91877 A31 1.89940 0.00021 -0.00002 0.00138 0.00136 1.90076 A32 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A33 1.85581 0.00005 -0.00015 0.00012 -0.00003 1.85578 A34 1.96512 0.00014 0.00009 0.00200 0.00209 1.96721 A35 1.88706 -0.00025 0.00002 -0.00166 -0.00164 1.88542 A36 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A37 1.89943 0.00021 -0.00002 0.00136 0.00134 1.90077 A38 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93324 A39 1.90319 -0.00006 0.00014 -0.00097 -0.00083 1.90236 A40 1.90171 0.00002 -0.00014 0.00080 0.00066 1.90237 A41 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A42 1.86562 0.00006 0.00014 0.00103 0.00117 1.86679 A43 1.93737 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A44 1.94449 -0.00007 -0.00012 0.00031 0.00019 1.94468 A45 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A46 1.90169 0.00003 -0.00014 0.00081 0.00068 1.90237 A47 1.90319 -0.00006 0.00014 -0.00098 -0.00084 1.90235 A48 1.94448 -0.00007 -0.00012 0.00032 0.00020 1.94468 A49 1.93737 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A50 1.86563 0.00006 0.00014 0.00102 0.00117 1.86680 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.12473 0.00002 0.00017 -0.00126 -0.00109 -3.12582 D3 3.12470 -0.00002 -0.00017 0.00131 0.00114 3.12584 D4 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D5 -2.12925 0.00009 -0.00016 0.00151 0.00135 -2.12790 D6 -0.02665 0.00008 -0.00015 0.00236 0.00221 -0.02444 D7 2.11668 -0.00006 -0.00007 0.00067 0.00060 2.11728 D8 1.02876 0.00012 0.00001 0.00029 0.00031 1.02907 D9 3.13136 0.00011 0.00002 0.00115 0.00117 3.13253 D10 -1.00849 -0.00004 0.00010 -0.00054 -0.00044 -1.00894 D11 -1.02874 -0.00012 -0.00001 -0.00034 -0.00035 -1.02909 D12 -3.13131 -0.00011 -0.00002 -0.00120 -0.00122 -3.13253 D13 1.00854 0.00003 -0.00010 0.00049 0.00039 1.00893 D14 2.12924 -0.00009 0.00016 -0.00152 -0.00137 2.12788 D15 0.02668 -0.00008 0.00015 -0.00239 -0.00224 0.02444 D16 -2.11666 0.00006 0.00006 -0.00070 -0.00063 -2.11729 D17 0.33332 -0.00015 0.00035 -0.00236 -0.00201 0.33131 D18 -1.78167 0.00009 -0.00007 -0.00111 -0.00118 -1.78284 D19 2.40192 -0.00004 0.00080 0.00048 0.00128 2.40319 D20 -0.33342 0.00015 -0.00035 0.00242 0.00207 -0.33136 D21 1.78156 -0.00009 0.00007 0.00117 0.00124 1.78279 D22 -2.40205 0.00004 -0.00079 -0.00041 -0.00120 -2.40325 D23 -0.00015 0.00000 0.00000 0.00008 0.00008 -0.00006 D24 2.13649 0.00051 -0.00014 0.00564 0.00550 2.14198 D25 -2.02361 0.00038 -0.00031 0.00340 0.00310 -2.02051 D26 -2.13670 -0.00051 0.00014 -0.00551 -0.00537 -2.14207 D27 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00002 D28 2.12302 -0.00013 -0.00017 -0.00219 -0.00235 2.12067 D29 2.02331 -0.00038 0.00031 -0.00324 -0.00292 2.02039 D30 -2.12324 0.00013 0.00017 0.00232 0.00249 -2.12075 D31 -0.00015 0.00000 0.00000 0.00009 0.00009 -0.00006 D32 -0.19919 0.00000 -0.00018 0.00100 0.00082 -0.19837 D33 1.89062 -0.00006 -0.00024 0.00249 0.00225 1.89287 D34 -2.27926 0.00010 -0.00011 0.00393 0.00382 -2.27544 D35 -0.97566 0.00001 0.00001 0.00020 0.00022 -0.97544 D36 -3.10773 -0.00013 -0.00003 -0.00210 -0.00213 -3.10987 D37 1.05333 -0.00015 -0.00005 -0.00100 -0.00105 1.05228 D38 -3.01991 0.00018 0.00015 -0.00090 -0.00076 -3.02067 D39 1.13120 0.00004 0.00010 -0.00321 -0.00311 1.12809 D40 -0.99092 0.00002 0.00008 -0.00211 -0.00202 -0.99295 D41 1.17289 0.00005 -0.00024 -0.00218 -0.00242 1.17047 D42 -0.95919 -0.00010 -0.00028 -0.00449 -0.00477 -0.96396 D43 -3.08131 -0.00011 -0.00030 -0.00339 -0.00369 -3.08499 D44 0.19943 0.00000 0.00018 -0.00114 -0.00096 0.19847 D45 -1.89042 0.00006 0.00024 -0.00261 -0.00237 -1.89279 D46 2.27949 -0.00011 0.00010 -0.00405 -0.00395 2.27554 D47 0.97575 -0.00001 -0.00002 -0.00026 -0.00027 0.97547 D48 3.10781 0.00013 0.00003 0.00205 0.00208 3.10989 D49 -1.05324 0.00015 0.00005 0.00095 0.00099 -1.05225 D50 3.02004 -0.00018 -0.00015 0.00083 0.00068 3.02072 D51 -1.13108 -0.00004 -0.00011 0.00313 0.00303 -1.12805 D52 0.99106 -0.00002 -0.00009 0.00203 0.00194 0.99300 D53 -1.17275 -0.00005 0.00023 0.00210 0.00233 -1.17042 D54 0.95931 0.00010 0.00028 0.00441 0.00468 0.96400 D55 3.08145 0.00011 0.00030 0.00330 0.00359 3.08505 D56 0.95670 0.00004 -0.00012 0.00040 0.00028 0.95698 D57 3.08698 0.00004 -0.00033 0.00153 0.00119 3.08817 D58 -1.16576 0.00009 -0.00016 0.00266 0.00250 -1.16327 D59 -1.05214 0.00000 0.00005 0.00043 0.00049 -1.05165 D60 1.07814 0.00000 -0.00016 0.00156 0.00140 1.07954 D61 3.10858 0.00005 0.00001 0.00269 0.00270 3.11129 D62 3.11847 0.00002 0.00002 0.00084 0.00085 3.11933 D63 -1.03444 0.00001 -0.00020 0.00197 0.00177 -1.03267 D64 0.99601 0.00006 -0.00003 0.00310 0.00307 0.99908 D65 1.16577 -0.00009 0.00016 -0.00266 -0.00250 1.16326 D66 -3.08699 -0.00004 0.00033 -0.00153 -0.00119 -3.08818 D67 -0.95670 -0.00004 0.00012 -0.00041 -0.00029 -0.95699 D68 -3.10859 -0.00005 -0.00001 -0.00269 -0.00270 -3.11130 D69 -1.07816 0.00000 0.00016 -0.00156 -0.00140 -1.07956 D70 1.05213 0.00000 -0.00005 -0.00044 -0.00049 1.05163 D71 -0.99602 -0.00006 0.00003 -0.00310 -0.00307 -0.99909 D72 1.03441 -0.00001 0.00020 -0.00196 -0.00176 1.03265 D73 -3.11848 -0.00002 -0.00001 -0.00084 -0.00086 -3.11934 D74 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 D75 -2.10442 -0.00005 0.00023 -0.00144 -0.00122 -2.10564 D76 2.10174 -0.00005 0.00016 -0.00194 -0.00178 2.09997 D77 -2.10175 0.00005 -0.00016 0.00195 0.00179 -2.09996 D78 2.07702 0.00000 0.00007 0.00049 0.00056 2.07758 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10443 0.00005 -0.00023 0.00146 0.00123 2.10566 D81 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D82 -2.07700 0.00000 -0.00007 -0.00049 -0.00056 -2.07756 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027619 0.001800 NO RMS Displacement 0.004810 0.001200 NO Predicted change in Energy=-3.107211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013479 -0.669562 -0.666140 2 1 0 2.818985 -1.275712 -1.072751 3 6 0 2.013416 0.670051 -0.665832 4 1 0 2.818861 1.276463 -1.072173 5 6 0 -2.299444 -0.000147 0.304110 6 6 0 -0.433297 -0.776688 -0.823060 7 6 0 -0.433360 0.777027 -0.822714 8 8 0 -1.692209 -1.144772 -0.257316 9 8 0 -1.692329 1.144756 -0.256887 10 6 0 0.791839 -1.295645 -0.025431 11 1 0 0.816203 -2.389066 -0.048765 12 6 0 0.791722 1.295723 -0.024824 13 1 0 0.815983 2.389157 -0.047654 14 6 0 0.696815 0.777077 1.437119 15 1 0 1.544015 1.167640 2.009397 16 1 0 -0.211715 1.176726 1.898731 17 6 0 0.696879 -0.777689 1.436756 18 1 0 -0.211623 -1.177629 1.898170 19 1 0 1.544111 -1.168447 2.008852 20 1 0 -0.405635 1.184452 -1.837863 21 1 0 -0.405598 -1.183656 -1.838393 22 1 0 -2.183066 -0.000354 1.400608 23 1 0 -3.367413 -0.000143 0.053460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087010 0.000000 3 C 1.339612 2.144882 0.000000 4 H 2.144881 2.552175 1.087010 0.000000 5 C 4.471108 5.451709 4.471097 5.451691 0.000000 6 C 2.454142 3.299805 2.846784 3.854091 2.314311 7 C 2.846780 3.854089 2.454132 3.299789 2.314304 8 O 3.758335 4.586170 4.146338 5.184219 1.412126 9 O 4.146354 5.184231 3.758341 4.586161 1.412129 10 C 1.514890 2.281797 2.401317 3.438056 3.367929 11 H 2.184334 2.509828 3.342496 4.300477 3.941917 12 C 2.401317 3.438056 1.514890 2.281798 3.367905 13 H 3.342496 4.300477 2.184334 2.509830 3.941877 14 C 2.872292 3.875177 2.483403 3.324005 3.296264 15 H 3.279360 4.134629 2.761301 3.336638 4.363932 16 H 3.865078 4.901969 3.432916 4.245069 2.878621 17 C 2.483404 3.324002 2.872297 3.875187 3.296272 18 H 3.432913 4.245065 3.865077 4.901973 2.878626 19 H 2.761299 3.336628 3.279368 4.134645 4.363942 20 H 3.265335 4.127466 2.736799 3.315436 3.094808 21 H 2.736860 3.315512 3.265387 4.127519 3.094781 22 H 4.725492 5.724033 4.725470 5.724000 1.102656 23 H 5.469912 6.416147 5.469904 6.416132 1.096988 6 7 8 9 10 6 C 0.000000 7 C 1.553715 0.000000 8 O 1.428429 2.365943 0.000000 9 O 2.365937 1.428421 2.289528 0.000000 10 C 1.551285 2.536285 2.499405 3.490017 0.000000 11 H 2.181867 3.490637 2.807827 4.338657 1.093941 12 C 2.536285 1.551290 3.489984 2.499431 2.591369 13 H 3.490634 2.181865 4.338622 2.807836 3.684948 14 C 2.966437 2.526685 3.503148 2.951754 2.538554 15 H 3.963961 3.476124 4.578032 3.951011 3.282388 16 H 3.357539 2.759556 3.497106 2.615326 3.289702 17 C 2.526671 2.966443 2.951672 3.503218 1.554119 18 H 2.759526 3.357537 2.615212 3.497175 2.172810 19 H 3.476110 3.963966 3.950929 4.578103 2.172648 20 H 2.208317 1.094208 3.094946 2.038785 3.296928 21 H 1.094209 2.208315 2.038795 3.094889 2.175599 22 H 2.934124 2.934101 2.073486 2.073497 3.544210 23 H 3.159168 3.159167 2.052575 2.052562 4.357054 11 12 13 14 15 11 H 0.000000 12 C 3.684948 0.000000 13 H 4.778222 1.093941 0.000000 14 C 3.499509 1.554117 2.194893 0.000000 15 H 4.173235 2.172649 2.500719 1.094435 0.000000 16 H 4.190969 2.172812 2.512880 1.094638 1.759237 17 C 2.194891 2.538552 3.499510 1.554765 2.197694 18 H 2.512879 3.289693 4.190962 2.204246 2.931709 19 H 2.500709 3.282386 4.173240 2.197692 2.336087 20 H 4.178970 2.175582 2.479619 3.479491 4.313099 21 H 2.479633 3.296958 4.178995 3.973508 4.912746 22 H 4.099053 3.544155 4.098966 2.983194 3.952969 23 H 4.818718 4.357040 4.818690 4.363087 5.414012 16 17 18 19 20 16 H 0.000000 17 C 2.204246 0.000000 18 H 2.354355 1.094637 0.000000 19 H 2.931704 1.094435 1.759243 0.000000 20 H 3.741631 3.973495 4.424365 4.912724 0.000000 21 H 4.424375 3.479492 3.741600 4.313107 2.368108 22 H 2.349440 2.983226 2.349496 3.953005 3.879526 23 H 3.840374 4.363090 3.840370 5.414015 3.708436 21 22 23 21 H 0.000000 22 H 3.879526 0.000000 23 H 3.708390 1.793735 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 2.017717 -0.669756 -0.672308 2 1 0 2.822272 -1.276009 -1.080648 3 6 0 2.017701 0.669856 -0.672244 4 1 0 2.822238 1.276166 -1.080533 5 6 0 -2.292956 -0.000013 0.307664 6 6 0 -0.429415 -0.776825 -0.823622 7 6 0 -0.429422 0.776890 -0.823558 8 8 0 -1.687044 -1.144762 -0.254939 9 8 0 -1.687084 1.144766 -0.254926 10 6 0 0.797521 -1.295681 -0.028698 11 1 0 0.821794 -2.389106 -0.051889 12 6 0 0.797496 1.295688 -0.028562 13 1 0 0.821743 2.389117 -0.051646 14 6 0 0.705909 0.777310 1.433688 15 1 0 1.554426 1.167947 2.003960 16 1 0 -0.201551 1.177075 1.897301 17 6 0 0.705918 -0.777455 1.433607 18 1 0 -0.201542 -1.177279 1.897167 19 1 0 1.554440 -1.168139 2.003838 20 1 0 -0.404001 1.184130 -1.838842 21 1 0 -0.404048 -1.183978 -1.838943 22 1 0 -2.174075 -0.000026 1.403893 23 1 0 -3.361494 -0.000017 0.059453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116130 1.1797076 1.0812262 Standard basis: 6-31G(d) (6D, 7F) 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 676.7341343449 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000024 -0.001509 0.000006 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. 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) = -500.584876177 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 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 -0.000079128 0.000005262 0.000005373 2 1 -0.000060896 0.000054223 0.000021913 3 6 -0.000078146 -0.000005326 0.000006315 4 1 -0.000060717 -0.000054184 0.000022568 5 6 -0.000051735 0.000001319 0.000593918 6 6 -0.000176043 -0.000356697 0.000057373 7 6 -0.000172002 0.000356068 0.000055065 8 8 0.000258290 -0.000254605 -0.000147652 9 8 0.000257228 0.000254833 -0.000143003 10 6 0.000165631 0.000129260 -0.000053784 11 1 -0.000028003 -0.000069120 0.000037853 12 6 0.000163531 -0.000128691 -0.000055604 13 1 -0.000027663 0.000069095 0.000038314 14 6 -0.000081022 -0.000174365 -0.000140686 15 1 0.000028122 0.000071564 0.000015252 16 1 -0.000134923 0.000009305 0.000078637 17 6 -0.000079667 0.000174585 -0.000141773 18 1 -0.000134789 -0.000009570 0.000079196 19 1 0.000027829 -0.000071837 0.000015775 20 1 -0.000000609 0.000108252 -0.000044293 21 1 0.000000470 -0.000109147 -0.000043850 22 1 0.000146894 0.000000518 0.000008202 23 1 0.000117348 -0.000000743 -0.000265108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593918 RMS 0.000143641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328247 RMS 0.000089238 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.56D-05 DEPred=-3.11D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6286D-02 Trust test= 8.24D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04522 0.04927 0.04931 Eigenvalues --- 0.05187 0.05198 0.05728 0.06549 0.06888 Eigenvalues --- 0.07447 0.07644 0.07762 0.07814 0.08124 Eigenvalues --- 0.08172 0.08871 0.09506 0.10261 0.10294 Eigenvalues --- 0.11818 0.11996 0.12223 0.14571 0.15987 Eigenvalues --- 0.16330 0.19028 0.21035 0.23986 0.24197 Eigenvalues --- 0.25495 0.25786 0.27742 0.27807 0.28325 Eigenvalues --- 0.30263 0.32551 0.32905 0.32941 0.32946 Eigenvalues --- 0.33053 0.33148 0.33157 0.33288 0.33478 Eigenvalues --- 0.33880 0.35272 0.36084 0.36217 0.36237 Eigenvalues --- 0.38295 0.39340 0.51066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82495723D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84454 0.16859 -0.01314 Iteration 1 RMS(Cart)= 0.00206127 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R2 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R3 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R4 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R5 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R6 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R7 2.66854 0.00023 0.00008 0.00034 0.00043 2.66896 R8 2.08372 0.00002 -0.00037 0.00055 0.00017 2.08389 R9 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07299 R10 2.93610 0.00033 -0.00044 0.00217 0.00173 2.93783 R11 2.69934 -0.00031 0.00017 -0.00079 -0.00061 2.69873 R12 2.93150 -0.00021 -0.00046 0.00021 -0.00026 2.93124 R13 2.06775 0.00008 -0.00029 0.00060 0.00030 2.06806 R14 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R15 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R16 2.06775 0.00008 -0.00029 0.00060 0.00030 2.06806 R17 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R18 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R19 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R20 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R23 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R24 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R25 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 A1 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A2 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A3 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A4 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A5 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A6 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A7 1.89058 0.00017 0.00051 -0.00056 -0.00005 1.89052 A8 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A9 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A10 1.92818 -0.00003 0.00000 0.00035 0.00035 1.92853 A11 1.90475 -0.00016 -0.00034 -0.00084 -0.00118 1.90357 A12 1.90706 0.00022 0.00017 0.00149 0.00166 1.90873 A13 1.83129 0.00009 0.00024 -0.00040 -0.00016 1.83114 A14 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A15 1.95211 0.00000 0.00013 0.00083 0.00096 1.95307 A16 1.98907 -0.00018 -0.00093 -0.00029 -0.00122 1.98785 A17 1.86919 0.00005 0.00034 -0.00002 0.00032 1.86950 A18 1.90996 0.00006 0.00013 0.00025 0.00037 1.91033 A19 1.83129 0.00009 0.00025 -0.00040 -0.00016 1.83114 A20 1.91181 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A21 1.95211 0.00000 0.00013 0.00083 0.00096 1.95307 A22 1.98911 -0.00018 -0.00092 -0.00031 -0.00123 1.98787 A23 1.86918 0.00005 0.00034 -0.00002 0.00032 1.86950 A24 1.90993 0.00006 0.00012 0.00027 0.00039 1.91031 A25 1.90453 -0.00019 -0.00059 0.00034 -0.00025 1.90428 A26 1.90453 -0.00019 -0.00059 0.00034 -0.00025 1.90428 A27 1.85579 0.00003 -0.00006 0.00048 0.00042 1.85621 A28 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A29 1.88542 0.00005 0.00027 0.00041 0.00067 1.88609 A30 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A31 1.90076 -0.00011 -0.00022 -0.00088 -0.00110 1.89966 A32 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A33 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85621 A34 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96767 A35 1.88542 0.00005 0.00026 0.00041 0.00067 1.88609 A36 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A37 1.90077 -0.00011 -0.00022 -0.00089 -0.00111 1.89967 A38 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A39 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A40 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A41 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A42 1.86679 0.00000 -0.00012 0.00009 -0.00003 1.86676 A43 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A44 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A45 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A46 1.90237 0.00002 -0.00017 0.00038 0.00021 1.90258 A47 1.90235 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A48 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A49 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A50 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.12582 0.00003 0.00025 -0.00054 -0.00029 -3.12611 D3 3.12584 -0.00003 -0.00025 0.00053 0.00028 3.12612 D4 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D5 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12766 D6 -0.02444 0.00001 -0.00041 0.00107 0.00066 -0.02378 D7 2.11728 0.00006 -0.00012 0.00109 0.00096 2.11824 D8 1.02907 0.00000 -0.00004 0.00000 -0.00004 1.02903 D9 3.13253 0.00003 -0.00017 0.00057 0.00039 3.13292 D10 -1.00894 0.00009 0.00011 0.00058 0.00069 -1.00824 D11 -1.02909 0.00000 0.00005 0.00000 0.00005 -1.02904 D12 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D13 1.00893 -0.00009 -0.00011 -0.00058 -0.00068 1.00824 D14 2.12788 0.00003 0.00028 -0.00050 -0.00022 2.12765 D15 0.02444 -0.00001 0.00041 -0.00108 -0.00066 0.02378 D16 -2.11729 -0.00006 0.00013 -0.00108 -0.00096 -2.11825 D17 0.33131 0.00008 0.00047 0.00182 0.00229 0.33360 D18 -1.78284 0.00003 0.00015 0.00153 0.00168 -1.78116 D19 2.40319 -0.00011 0.00016 0.00001 0.00017 2.40336 D20 -0.33136 -0.00008 -0.00048 -0.00179 -0.00227 -0.33363 D21 1.78279 -0.00003 -0.00016 -0.00150 -0.00166 1.78113 D22 -2.40325 0.00011 -0.00017 0.00003 -0.00014 -2.40339 D23 -0.00006 0.00000 -0.00001 0.00004 0.00003 -0.00004 D24 2.14198 -0.00017 -0.00092 -0.00076 -0.00168 2.14030 D25 -2.02051 -0.00011 -0.00062 -0.00012 -0.00073 -2.02125 D26 -2.14207 0.00017 0.00090 0.00081 0.00171 -2.14036 D27 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 D28 2.12067 0.00006 0.00029 0.00066 0.00095 2.12162 D29 2.02039 0.00011 0.00059 0.00019 0.00078 2.02118 D30 -2.12075 -0.00006 -0.00031 -0.00061 -0.00092 -2.12167 D31 -0.00006 0.00000 -0.00001 0.00004 0.00002 -0.00003 D32 -0.19837 -0.00003 -0.00021 -0.00114 -0.00135 -0.19972 D33 1.89287 -0.00010 -0.00046 -0.00200 -0.00246 1.89041 D34 -2.27544 -0.00010 -0.00064 -0.00189 -0.00253 -2.27797 D35 -0.97544 0.00003 -0.00003 0.00028 0.00025 -0.97519 D36 -3.10987 -0.00003 0.00032 -0.00083 -0.00052 -3.11038 D37 1.05228 0.00005 0.00014 0.00057 0.00071 1.05299 D38 -3.02067 0.00005 0.00018 0.00121 0.00139 -3.01928 D39 1.12809 -0.00001 0.00053 0.00009 0.00062 1.12871 D40 -0.99295 0.00006 0.00035 0.00150 0.00185 -0.99110 D41 1.17047 0.00006 0.00027 0.00125 0.00152 1.17199 D42 -0.96396 0.00000 0.00062 0.00014 0.00075 -0.96320 D43 -3.08499 0.00008 0.00044 0.00154 0.00198 -3.08301 D44 0.19847 0.00003 0.00023 0.00108 0.00131 0.19978 D45 -1.89279 0.00010 0.00047 0.00196 0.00243 -1.89036 D46 2.27554 0.00010 0.00066 0.00183 0.00249 2.27803 D47 0.97547 -0.00003 0.00003 -0.00030 -0.00026 0.97521 D48 3.10989 0.00003 -0.00031 0.00082 0.00051 3.11040 D49 -1.05225 -0.00005 -0.00013 -0.00059 -0.00072 -1.05297 D50 3.02072 -0.00005 -0.00017 -0.00124 -0.00141 3.01931 D51 -1.12805 0.00001 -0.00052 -0.00012 -0.00063 -1.12868 D52 0.99300 -0.00006 -0.00034 -0.00153 -0.00187 0.99113 D53 -1.17042 -0.00006 -0.00026 -0.00128 -0.00154 -1.17196 D54 0.96400 0.00000 -0.00060 -0.00016 -0.00077 0.96323 D55 3.08505 -0.00008 -0.00043 -0.00157 -0.00200 3.08304 D56 0.95698 -0.00008 -0.00010 -0.00055 -0.00064 0.95634 D57 3.08817 -0.00005 -0.00033 -0.00054 -0.00087 3.08730 D58 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16424 D59 -1.05165 -0.00008 -0.00005 -0.00087 -0.00092 -1.05257 D60 1.07954 -0.00006 -0.00029 -0.00086 -0.00115 1.07839 D61 3.11129 -0.00006 -0.00041 -0.00084 -0.00126 3.11003 D62 3.11933 0.00000 -0.00013 0.00028 0.00015 3.11948 D63 -1.03267 0.00002 -0.00036 0.00029 -0.00008 -1.03274 D64 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D65 1.16326 0.00006 0.00046 0.00052 0.00098 1.16425 D66 -3.08818 0.00005 0.00033 0.00055 0.00088 -3.08730 D67 -0.95699 0.00008 0.00010 0.00056 0.00065 -0.95634 D68 -3.11130 0.00006 0.00042 0.00085 0.00127 -3.11003 D69 -1.07956 0.00006 0.00029 0.00088 0.00117 -1.07839 D70 1.05163 0.00008 0.00005 0.00089 0.00094 1.05257 D71 -0.99909 -0.00001 0.00049 -0.00030 0.00019 -0.99889 D72 1.03265 -0.00002 0.00036 -0.00027 0.00009 1.03274 D73 -3.11934 0.00000 0.00013 -0.00026 -0.00014 -3.11948 D74 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 -2.10564 -0.00004 0.00029 -0.00040 -0.00011 -2.10576 D76 2.09997 -0.00003 0.00035 -0.00045 -0.00010 2.09986 D77 -2.09996 0.00003 -0.00035 0.00044 0.00009 -2.09987 D78 2.07758 -0.00001 -0.00006 0.00004 -0.00002 2.07756 D79 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D80 2.10566 0.00004 -0.00029 0.00039 0.00009 2.10576 D81 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D82 -2.07756 0.00001 0.00006 -0.00006 0.00000 -2.07756 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012558 0.001800 NO RMS Displacement 0.002062 0.001200 NO Predicted change in Energy=-3.875750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013847 -0.669520 -0.665942 2 1 0 2.819558 -1.275381 -1.072233 3 6 0 2.013789 0.670002 -0.665630 4 1 0 2.819446 1.276122 -1.071643 5 6 0 -2.296092 -0.000149 0.307006 6 6 0 -0.432926 -0.777145 -0.824187 7 6 0 -0.432988 0.777488 -0.823840 8 8 0 -1.690805 -1.144931 -0.256771 9 8 0 -1.690912 1.144919 -0.256307 10 6 0 0.791997 -1.295674 -0.026221 11 1 0 0.816222 -2.389241 -0.049014 12 6 0 0.791884 1.295754 -0.025619 13 1 0 0.816013 2.389333 -0.047909 14 6 0 0.694456 0.777002 1.436063 15 1 0 1.540663 1.167995 2.009684 16 1 0 -0.215137 1.176391 1.896354 17 6 0 0.694526 -0.777608 1.435704 18 1 0 -0.215031 -1.177293 1.895808 19 1 0 1.540772 -1.168790 2.009139 20 1 0 -0.405958 1.185949 -1.838764 21 1 0 -0.405899 -1.185148 -1.839296 22 1 0 -2.176420 -0.000370 1.403240 23 1 0 -3.364387 -0.000142 0.057779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 C 1.339522 2.144553 0.000000 4 H 2.144553 2.551503 1.086881 0.000000 5 C 4.468810 5.449624 4.468803 5.449613 0.000000 6 C 2.454246 3.299761 2.847068 3.854228 2.314024 7 C 2.847063 3.854222 2.454242 3.299753 2.314020 8 O 3.757377 4.585343 4.145499 5.183423 1.412354 9 O 4.145507 5.183429 3.757380 4.585338 1.412354 10 C 1.514672 2.281570 2.401147 3.437673 3.365371 11 H 2.184570 2.510182 3.342656 4.300414 3.939671 12 C 2.401147 3.437673 1.514672 2.281570 3.365353 13 H 3.342656 4.300414 2.184570 2.510182 3.939643 14 C 2.872567 3.875549 2.483788 3.324650 3.289698 15 H 3.280143 4.135683 2.762092 3.337897 4.357106 16 H 3.865374 4.902354 3.433410 4.245898 2.870653 17 C 2.483788 3.324648 2.872566 3.875549 3.289712 18 H 3.433408 4.245894 3.865372 4.902353 2.870675 19 H 2.762088 3.337890 3.280136 4.135677 4.357121 20 H 3.267067 4.129124 2.738178 3.316600 3.095765 21 H 2.738211 3.316640 3.267103 4.129164 3.095749 22 H 4.720976 5.719565 4.720962 5.719542 1.102747 23 H 5.467837 6.414385 5.467833 6.414377 1.096981 6 7 8 9 10 6 C 0.000000 7 C 1.554633 0.000000 8 O 1.428105 2.366297 0.000000 9 O 2.366294 1.428101 2.289849 0.000000 10 C 1.551148 2.536688 2.498035 3.489165 0.000000 11 H 2.181769 3.491282 2.806538 4.338084 1.094072 12 C 2.536687 1.551150 3.489142 2.498048 2.591428 13 H 3.491280 2.181769 4.338061 2.806540 3.685149 14 C 2.965653 2.525528 3.499854 2.947789 2.538459 15 H 3.963516 3.475148 4.574804 3.946939 3.282541 16 H 3.356349 2.757904 3.493147 2.610144 3.289638 17 C 2.525521 2.965662 2.947745 3.499904 1.554064 18 H 2.757892 3.356361 2.610086 3.493206 2.173088 19 H 3.475142 3.963521 3.946898 4.574853 2.172431 20 H 2.209939 1.094368 3.096212 2.038863 3.298311 21 H 1.094368 2.209938 2.038868 3.096179 2.175870 22 H 2.933357 2.933343 2.074000 2.074006 3.540151 23 H 3.158331 3.158332 2.051916 2.051909 4.354421 11 12 13 14 15 11 H 0.000000 12 C 3.685149 0.000000 13 H 4.778573 1.094072 0.000000 14 C 3.499339 1.554062 2.194666 0.000000 15 H 4.173366 2.172430 2.500095 1.094524 0.000000 16 H 4.190691 2.173090 2.512898 1.094870 1.759474 17 C 2.194665 2.538458 3.499340 1.554610 2.197902 18 H 2.512894 3.289638 4.190692 2.204042 2.931860 19 H 2.500093 3.282537 4.173363 2.197902 2.336785 20 H 4.180778 2.175862 2.479618 3.478885 4.312796 21 H 2.479622 3.298330 4.180795 3.973511 4.913352 22 H 4.095321 3.540114 4.095262 2.974444 3.943293 23 H 4.816294 4.354410 4.816275 4.356355 5.406847 16 17 18 19 20 16 H 0.000000 17 C 2.204042 0.000000 18 H 2.353684 1.094869 0.000000 19 H 2.931862 1.094524 1.759477 0.000000 20 H 3.740001 3.973507 4.423617 4.913340 0.000000 21 H 4.423611 3.478885 3.739985 4.312800 2.371097 22 H 2.339778 2.974473 2.339833 3.943328 3.879752 23 H 3.831757 4.356364 3.831772 5.406859 3.708907 21 22 23 21 H 0.000000 22 H 3.879753 0.000000 23 H 3.708879 1.794862 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 2.018638 -0.669728 -0.669564 2 1 0 2.823897 -1.275700 -1.076587 3 6 0 2.018629 0.669794 -0.669519 4 1 0 2.823877 1.275803 -1.076507 5 6 0 -2.290244 -0.000008 0.307817 6 6 0 -0.428306 -0.777298 -0.825195 7 6 0 -0.428311 0.777336 -0.825158 8 8 0 -1.685595 -1.144924 -0.256372 9 8 0 -1.685620 1.144925 -0.256366 10 6 0 0.797444 -1.295711 -0.028423 11 1 0 0.821606 -2.389283 -0.051024 12 6 0 0.797425 1.295717 -0.028339 13 1 0 0.821569 2.389290 -0.050873 14 6 0 0.701527 0.777260 1.433549 15 1 0 1.548356 1.168338 2.006195 16 1 0 -0.207563 1.176775 1.894724 17 6 0 0.701542 -0.777350 1.433500 18 1 0 -0.207542 -1.176910 1.894648 19 1 0 1.548380 -1.168448 2.006117 20 1 0 -0.402342 1.185593 -1.840191 21 1 0 -0.402368 -1.185504 -1.840250 22 1 0 -2.169410 -0.000015 1.403924 23 1 0 -3.358802 -0.000013 0.059722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114984 1.1809897 1.0821807 Standard basis: 6-31G(d) (6D, 7F) 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 676.8654366260 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000587 0.000001 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.584879993 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 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 -0.000069485 -0.000046342 0.000038367 2 1 -0.000000645 -0.000008771 -0.000004623 3 6 -0.000069396 0.000046345 0.000038291 4 1 -0.000000588 0.000008783 -0.000004365 5 6 -0.000227507 0.000000485 0.000206260 6 6 -0.000054538 -0.000088035 -0.000019564 7 6 -0.000052340 0.000087588 -0.000020524 8 8 0.000073662 -0.000088825 -0.000083731 9 8 0.000073086 0.000089183 -0.000081411 10 6 0.000071990 0.000032956 -0.000026128 11 1 -0.000000273 0.000013227 0.000003580 12 6 0.000071117 -0.000032583 -0.000027142 13 1 -0.000000177 -0.000013239 0.000003812 14 6 0.000002538 -0.000059458 0.000022549 15 1 -0.000010225 0.000010659 0.000020189 16 1 0.000043309 0.000008668 -0.000010166 17 6 0.000002806 0.000059443 0.000021559 18 1 0.000043235 -0.000008726 -0.000009830 19 1 -0.000010306 -0.000010745 0.000020364 20 1 -0.000019701 -0.000014240 0.000027275 21 1 -0.000019193 0.000013755 0.000027471 22 1 0.000059316 0.000000237 -0.000115744 23 1 0.000093317 -0.000000366 -0.000026489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227507 RMS 0.000057752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109411 RMS 0.000024720 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.82D-06 DEPred=-3.88D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2692D-02 Trust test= 9.85D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01261 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05825 0.06550 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08773 0.08871 0.09281 0.10261 0.10341 Eigenvalues --- 0.11814 0.11992 0.12223 0.14563 0.15988 Eigenvalues --- 0.16320 0.19028 0.20656 0.23365 0.24194 Eigenvalues --- 0.25473 0.25786 0.27740 0.27808 0.28783 Eigenvalues --- 0.29796 0.32403 0.32905 0.32936 0.32941 Eigenvalues --- 0.33154 0.33157 0.33288 0.33355 0.33849 Eigenvalues --- 0.34715 0.35313 0.36081 0.36217 0.36701 Eigenvalues --- 0.37046 0.39336 0.51069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99260705D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01332 -0.01351 -0.00774 0.00793 Iteration 1 RMS(Cart)= 0.00021382 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R4 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R5 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R6 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R7 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R8 2.08389 -0.00011 -0.00006 -0.00027 -0.00032 2.08357 R9 2.07299 -0.00008 -0.00003 -0.00022 -0.00025 2.07274 R10 2.93783 0.00007 -0.00002 0.00034 0.00033 2.93816 R11 2.69873 -0.00005 0.00011 -0.00028 -0.00017 2.69856 R12 2.93124 0.00005 0.00000 0.00016 0.00016 2.93141 R13 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R14 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R15 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R16 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R17 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R18 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93684 R19 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R20 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R21 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R22 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R23 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R24 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R25 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 A1 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A2 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A3 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A4 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A5 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A6 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A7 1.89052 0.00000 -0.00004 0.00003 -0.00001 1.89051 A8 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A9 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A10 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A11 1.90357 -0.00001 -0.00007 -0.00006 -0.00013 1.90344 A12 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 A13 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A14 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A15 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A16 1.98785 0.00001 0.00001 0.00011 0.00012 1.98797 A17 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A18 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A19 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A20 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A21 1.95307 0.00000 0.00006 -0.00006 0.00000 1.95307 A22 1.98787 0.00001 0.00001 0.00010 0.00011 1.98798 A23 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A24 1.91031 0.00001 0.00002 0.00010 0.00012 1.91044 A25 1.90428 -0.00002 0.00001 -0.00013 -0.00012 1.90416 A26 1.90428 -0.00002 0.00001 -0.00013 -0.00012 1.90416 A27 1.85621 0.00000 0.00004 -0.00012 -0.00007 1.85614 A28 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A29 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A30 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A31 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A32 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93276 A33 1.85621 0.00000 0.00004 -0.00012 -0.00007 1.85614 A34 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A35 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A36 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A37 1.89967 0.00004 -0.00001 0.00025 0.00024 1.89990 A38 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A39 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A40 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A41 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A42 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A44 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A45 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A46 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A47 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A48 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A49 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A50 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D3 3.12612 0.00000 0.00005 0.00007 0.00012 3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.12766 0.00002 0.00005 0.00028 0.00032 -2.12734 D6 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D7 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D8 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D9 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D10 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D11 -1.02904 -0.00002 0.00000 -0.00020 -0.00019 -1.02923 D12 -3.13291 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D13 1.00824 0.00001 0.00002 0.00001 0.00003 1.00828 D14 2.12765 -0.00002 -0.00004 -0.00027 -0.00032 2.12734 D15 0.02378 0.00000 -0.00005 -0.00018 -0.00022 0.02355 D16 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D17 0.33360 -0.00001 -0.00006 0.00046 0.00040 0.33400 D18 -1.78116 0.00004 0.00004 0.00079 0.00083 -1.78034 D19 2.40336 -0.00002 -0.00021 0.00036 0.00015 2.40351 D20 -0.33363 0.00001 0.00006 -0.00045 -0.00038 -0.33401 D21 1.78113 -0.00004 -0.00004 -0.00077 -0.00081 1.78032 D22 -2.40339 0.00002 0.00021 -0.00035 -0.00014 -2.40353 D23 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D24 2.14030 0.00001 0.00001 0.00010 0.00011 2.14042 D25 -2.02125 0.00001 0.00007 0.00012 0.00019 -2.02106 D26 -2.14036 -0.00001 -0.00002 -0.00007 -0.00009 -2.14044 D27 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D28 2.12162 0.00000 0.00006 0.00003 0.00009 2.12170 D29 2.02118 -0.00001 -0.00007 -0.00008 -0.00015 2.02102 D30 -2.12167 0.00000 -0.00006 0.00000 -0.00006 -2.12173 D31 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D32 -0.19972 0.00000 0.00003 -0.00028 -0.00025 -0.19997 D33 1.89041 -0.00001 0.00003 -0.00032 -0.00029 1.89012 D34 -2.27797 0.00000 -0.00001 -0.00019 -0.00019 -2.27816 D35 -0.97519 0.00000 0.00000 -0.00012 -0.00012 -0.97531 D36 -3.11038 0.00000 0.00000 -0.00006 -0.00005 -3.11044 D37 1.05299 -0.00001 0.00002 -0.00009 -0.00007 1.05293 D38 -3.01928 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D39 1.12871 -0.00001 -0.00002 -0.00009 -0.00011 1.12860 D40 -0.99110 -0.00002 0.00000 -0.00012 -0.00012 -0.99122 D41 1.17199 -0.00001 0.00008 -0.00020 -0.00012 1.17188 D42 -0.96320 0.00000 0.00009 -0.00014 -0.00005 -0.96326 D43 -3.08301 -0.00001 0.00011 -0.00017 -0.00006 -3.08307 D44 0.19978 0.00000 -0.00003 0.00025 0.00022 0.20000 D45 -1.89036 0.00001 -0.00003 0.00030 0.00026 -1.89009 D46 2.27803 0.00000 0.00001 0.00015 0.00016 2.27819 D47 0.97521 0.00000 0.00000 0.00011 0.00011 0.97532 D48 3.11040 0.00000 0.00000 0.00005 0.00005 3.11045 D49 -1.05297 0.00001 -0.00002 0.00008 0.00005 -1.05292 D50 3.01931 0.00002 0.00002 0.00014 0.00016 3.01947 D51 -1.12868 0.00001 0.00002 0.00008 0.00010 -1.12859 D52 0.99113 0.00002 0.00000 0.00011 0.00010 0.99123 D53 -1.17196 0.00001 -0.00008 0.00018 0.00010 -1.17186 D54 0.96323 0.00000 -0.00009 0.00012 0.00004 0.96327 D55 3.08304 0.00001 -0.00011 0.00015 0.00005 3.08309 D56 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D57 3.08730 0.00001 0.00008 0.00005 0.00013 3.08743 D58 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16437 D59 -1.05257 -0.00001 -0.00003 0.00002 0.00000 -1.05258 D60 1.07839 0.00001 0.00003 0.00007 0.00010 1.07849 D61 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D62 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D63 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D64 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D65 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16437 D66 -3.08730 -0.00001 -0.00008 -0.00005 -0.00013 -3.08743 D67 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D68 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D69 -1.07839 -0.00001 -0.00003 -0.00007 -0.00010 -1.07849 D70 1.05257 0.00001 0.00003 -0.00002 0.00000 1.05258 D71 -0.99889 0.00001 0.00000 0.00021 0.00020 -0.99869 D72 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03269 D73 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10576 0.00000 -0.00006 0.00007 0.00001 -2.10575 D76 2.09986 0.00001 -0.00004 0.00021 0.00017 2.10003 D77 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10003 D78 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07740 D79 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10576 0.00000 0.00006 -0.00007 -0.00001 2.10575 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07740 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001255 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-2.317978D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5147 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,12) 1.5147 -DE/DX = -0.0001 ! ! R6 R(5,8) 1.4124 -DE/DX = 0.0001 ! ! R7 R(5,9) 1.4124 -DE/DX = 0.0001 ! ! R8 R(5,22) 1.1027 -DE/DX = -0.0001 ! ! R9 R(5,23) 1.097 -DE/DX = -0.0001 ! ! R10 R(6,7) 1.5546 -DE/DX = 0.0001 ! ! R11 R(6,8) 1.4281 -DE/DX = 0.0 ! ! R12 R(6,10) 1.5511 -DE/DX = 0.0 ! ! R13 R(6,21) 1.0944 -DE/DX = 0.0 ! ! R14 R(7,9) 1.4281 -DE/DX = 0.0 ! ! R15 R(7,12) 1.5512 -DE/DX = 0.0 ! ! R16 R(7,20) 1.0944 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0941 -DE/DX = 0.0 ! ! R18 R(10,17) 1.5541 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R20 R(12,14) 1.5541 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0945 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0949 -DE/DX = 0.0 ! ! R23 R(14,17) 1.5546 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0949 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.8865 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.6976 -DE/DX = 0.0 ! ! A3 A(3,1,10) 114.4098 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.8865 -DE/DX = 0.0 ! ! A5 A(1,3,12) 114.4098 -DE/DX = 0.0 ! ! A6 A(4,3,12) 121.6976 -DE/DX = 0.0 ! ! A7 A(8,5,9) 108.319 -DE/DX = 0.0 ! ! A8 A(8,5,22) 110.4963 -DE/DX = 0.0 ! ! A9 A(8,5,23) 109.0671 -DE/DX = 0.0 ! ! A10 A(9,5,22) 110.4967 -DE/DX = 0.0 ! ! A11 A(9,5,23) 109.0665 -DE/DX = 0.0 ! ! A12 A(22,5,23) 109.362 -DE/DX = 0.0001 ! ! A13 A(7,6,8) 104.9164 -DE/DX = 0.0 ! ! A14 A(7,6,10) 109.5241 -DE/DX = 0.0 ! ! A15 A(7,6,21) 111.9025 -DE/DX = 0.0 ! ! A16 A(8,6,10) 113.8957 -DE/DX = 0.0 ! ! A17 A(8,6,21) 107.1146 -DE/DX = 0.0 ! ! A18 A(10,6,21) 109.4538 -DE/DX = 0.0 ! ! A19 A(6,7,9) 104.9164 -DE/DX = 0.0 ! ! A20 A(6,7,12) 109.5239 -DE/DX = 0.0 ! ! A21 A(6,7,20) 111.9026 -DE/DX = 0.0 ! ! A22 A(9,7,12) 113.8967 -DE/DX = 0.0 ! ! A23 A(9,7,20) 107.1145 -DE/DX = 0.0 ! ! A24 A(12,7,20) 109.453 -DE/DX = 0.0 ! ! A25 A(5,8,6) 109.1074 -DE/DX = 0.0 ! ! A26 A(5,9,7) 109.1073 -DE/DX = 0.0 ! ! A27 A(1,10,6) 106.3533 -DE/DX = 0.0 ! ! A28 A(1,10,11) 112.7394 -DE/DX = 0.0 ! ! A29 A(1,10,17) 108.0649 -DE/DX = 0.0 ! ! A30 A(6,10,11) 109.9318 -DE/DX = 0.0 ! ! A31 A(6,10,17) 108.8425 -DE/DX = 0.0 ! ! A32 A(11,10,17) 110.7441 -DE/DX = 0.0 ! ! A33 A(3,12,7) 106.3529 -DE/DX = 0.0 ! ! A34 A(3,12,13) 112.7394 -DE/DX = 0.0 ! ! A35 A(3,12,14) 108.0649 -DE/DX = 0.0 ! ! A36 A(7,12,13) 109.9316 -DE/DX = 0.0 ! ! A37 A(7,12,14) 108.8429 -DE/DX = 0.0 ! ! A38 A(13,12,14) 110.7443 -DE/DX = 0.0 ! ! A39 A(12,14,15) 108.9787 -DE/DX = 0.0 ! ! A40 A(12,14,16) 109.01 -DE/DX = 0.0 ! ! A41 A(12,14,17) 109.4864 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.9573 -DE/DX = 0.0 ! ! A43 A(15,14,17) 110.9353 -DE/DX = 0.0 ! ! A44 A(16,14,17) 111.4025 -DE/DX = 0.0 ! ! A45 A(10,17,14) 109.4864 -DE/DX = 0.0 ! ! A46 A(10,17,18) 109.0098 -DE/DX = 0.0 ! ! A47 A(10,17,19) 108.9786 -DE/DX = 0.0 ! ! A48 A(14,17,18) 111.4025 -DE/DX = 0.0 ! ! A49 A(14,17,19) 110.9353 -DE/DX = 0.0 ! ! A50 A(18,17,19) 106.9576 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0003 -DE/DX = 0.0 ! ! D2 D(2,1,3,12) -179.113 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 179.1133 -DE/DX = 0.0 ! ! D4 D(10,1,3,12) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,10,6) -121.9062 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) -1.3623 -DE/DX = 0.0 ! ! D7 D(2,1,10,17) 121.3665 -DE/DX = 0.0 ! ! D8 D(3,1,10,6) 58.9593 -DE/DX = 0.0 ! ! D9 D(3,1,10,11) 179.5032 -DE/DX = 0.0 ! ! D10 D(3,1,10,17) -57.768 -DE/DX = 0.0 ! ! D11 D(1,3,12,7) -58.9595 -DE/DX = 0.0 ! ! D12 D(1,3,12,13) -179.5028 -DE/DX = 0.0 ! ! D13 D(1,3,12,14) 57.7682 -DE/DX = 0.0 ! ! D14 D(4,3,12,7) 121.9056 -DE/DX = 0.0 ! ! D15 D(4,3,12,13) 1.3623 -DE/DX = 0.0 ! ! D16 D(4,3,12,14) -121.3668 -DE/DX = 0.0 ! ! D17 D(9,5,8,6) 19.114 -DE/DX = 0.0 ! ! D18 D(22,5,8,6) -102.0531 -DE/DX = 0.0 ! ! D19 D(23,5,8,6) 137.7024 -DE/DX = 0.0 ! ! D20 D(8,5,9,7) -19.1155 -DE/DX = 0.0 ! ! D21 D(22,5,9,7) 102.0514 -DE/DX = 0.0 ! ! D22 D(23,5,9,7) -137.7043 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) -0.0021 -DE/DX = 0.0 ! ! D24 D(8,6,7,12) 122.6304 -DE/DX = 0.0 ! ! D25 D(8,6,7,20) -115.8089 -DE/DX = 0.0 ! ! D26 D(10,6,7,9) -122.6334 -DE/DX = 0.0 ! ! D27 D(10,6,7,12) -0.001 -DE/DX = 0.0 ! ! D28 D(10,6,7,20) 121.5598 -DE/DX = 0.0 ! ! D29 D(21,6,7,9) 115.8048 -DE/DX = 0.0 ! ! D30 D(21,6,7,12) -121.5627 -DE/DX = 0.0 ! ! D31 D(21,6,7,20) -0.002 -DE/DX = 0.0 ! ! D32 D(7,6,8,5) -11.4432 -DE/DX = 0.0 ! ! D33 D(10,6,8,5) 108.3127 -DE/DX = 0.0 ! ! D34 D(21,6,8,5) -130.5179 -DE/DX = 0.0 ! ! D35 D(7,6,10,1) -55.8741 -DE/DX = 0.0 ! ! D36 D(7,6,10,11) -178.2119 -DE/DX = 0.0 ! ! D37 D(7,6,10,17) 60.3321 -DE/DX = 0.0 ! ! D38 D(8,6,10,1) -172.9918 -DE/DX = 0.0 ! ! D39 D(8,6,10,11) 64.6704 -DE/DX = 0.0 ! ! D40 D(8,6,10,17) -56.7857 -DE/DX = 0.0 ! ! D41 D(21,6,10,1) 67.1503 -DE/DX = 0.0 ! ! D42 D(21,6,10,11) -55.1876 -DE/DX = 0.0 ! ! D43 D(21,6,10,17) -176.6436 -DE/DX = 0.0 ! ! D44 D(6,7,9,5) 11.4466 -DE/DX = 0.0 ! ! D45 D(12,7,9,5) -108.3096 -DE/DX = 0.0 ! ! D46 D(20,7,9,5) 130.5214 -DE/DX = 0.0 ! ! D47 D(6,7,12,3) 55.8755 -DE/DX = 0.0 ! ! D48 D(6,7,12,13) 178.2129 -DE/DX = 0.0 ! ! D49 D(6,7,12,14) -60.3307 -DE/DX = 0.0 ! ! D50 D(9,7,12,3) 172.9937 -DE/DX = 0.0 ! ! D51 D(9,7,12,13) -64.6689 -DE/DX = 0.0 ! ! D52 D(9,7,12,14) 56.7875 -DE/DX = 0.0 ! ! D53 D(20,7,12,3) -67.1484 -DE/DX = 0.0 ! ! D54 D(20,7,12,13) 55.189 -DE/DX = 0.0 ! ! D55 D(20,7,12,14) 176.6454 -DE/DX = 0.0 ! ! D56 D(1,10,17,14) 54.7943 -DE/DX = 0.0 ! ! D57 D(1,10,17,18) 176.8895 -DE/DX = 0.0 ! ! D58 D(1,10,17,19) -66.706 -DE/DX = 0.0 ! ! D59 D(6,10,17,14) -60.308 -DE/DX = 0.0 ! ! D60 D(6,10,17,18) 61.7872 -DE/DX = 0.0 ! ! D61 D(6,10,17,19) 178.1917 -DE/DX = 0.0 ! ! D62 D(11,10,17,14) 178.733 -DE/DX = 0.0 ! ! D63 D(11,10,17,18) -59.1719 -DE/DX = 0.0 ! ! D64 D(11,10,17,19) 57.2326 -DE/DX = 0.0 ! ! D65 D(3,12,14,15) 66.7064 -DE/DX = 0.0 ! ! D66 D(3,12,14,16) -176.8894 -DE/DX = 0.0 ! ! D67 D(3,12,14,17) -54.7941 -DE/DX = 0.0 ! ! D68 D(7,12,14,15) -178.1916 -DE/DX = 0.0 ! ! D69 D(7,12,14,16) -61.7873 -DE/DX = 0.0 ! ! D70 D(7,12,14,17) 60.308 -DE/DX = 0.0 ! ! D71 D(13,12,14,15) -57.2325 -DE/DX = 0.0 ! ! D72 D(13,12,14,16) 59.1718 -DE/DX = 0.0 ! ! D73 D(13,12,14,17) -178.7329 -DE/DX = 0.0 ! ! D74 D(12,14,17,10) -0.0002 -DE/DX = 0.0 ! ! D75 D(12,14,17,18) -120.651 -DE/DX = 0.0 ! ! D76 D(12,14,17,19) 120.3133 -DE/DX = 0.0 ! ! D77 D(15,14,17,10) -120.3138 -DE/DX = 0.0 ! ! D78 D(15,14,17,18) 119.0355 -DE/DX = 0.0 ! ! D79 D(15,14,17,19) -0.0003 -DE/DX = 0.0 ! ! D80 D(16,14,17,10) 120.6509 -DE/DX = 0.0 ! ! D81 D(16,14,17,18) 0.0001 -DE/DX = 0.0 ! ! D82 D(16,14,17,19) -119.0357 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013847 -0.669520 -0.665942 2 1 0 2.819558 -1.275381 -1.072233 3 6 0 2.013789 0.670002 -0.665630 4 1 0 2.819446 1.276122 -1.071643 5 6 0 -2.296092 -0.000149 0.307006 6 6 0 -0.432926 -0.777145 -0.824187 7 6 0 -0.432988 0.777488 -0.823840 8 8 0 -1.690805 -1.144931 -0.256771 9 8 0 -1.690912 1.144919 -0.256307 10 6 0 0.791997 -1.295674 -0.026221 11 1 0 0.816222 -2.389241 -0.049014 12 6 0 0.791884 1.295754 -0.025619 13 1 0 0.816013 2.389333 -0.047909 14 6 0 0.694456 0.777002 1.436063 15 1 0 1.540663 1.167995 2.009684 16 1 0 -0.215137 1.176391 1.896354 17 6 0 0.694526 -0.777608 1.435704 18 1 0 -0.215031 -1.177293 1.895808 19 1 0 1.540772 -1.168790 2.009139 20 1 0 -0.405958 1.185949 -1.838764 21 1 0 -0.405899 -1.185148 -1.839296 22 1 0 -2.176420 -0.000370 1.403240 23 1 0 -3.364387 -0.000142 0.057779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 C 1.339522 2.144553 0.000000 4 H 2.144553 2.551503 1.086881 0.000000 5 C 4.468810 5.449624 4.468803 5.449613 0.000000 6 C 2.454246 3.299761 2.847068 3.854228 2.314024 7 C 2.847063 3.854222 2.454242 3.299753 2.314020 8 O 3.757377 4.585343 4.145499 5.183423 1.412354 9 O 4.145507 5.183429 3.757380 4.585338 1.412354 10 C 1.514672 2.281570 2.401147 3.437673 3.365371 11 H 2.184570 2.510182 3.342656 4.300414 3.939671 12 C 2.401147 3.437673 1.514672 2.281570 3.365353 13 H 3.342656 4.300414 2.184570 2.510182 3.939643 14 C 2.872567 3.875549 2.483788 3.324650 3.289698 15 H 3.280143 4.135683 2.762092 3.337897 4.357106 16 H 3.865374 4.902354 3.433410 4.245898 2.870653 17 C 2.483788 3.324648 2.872566 3.875549 3.289712 18 H 3.433408 4.245894 3.865372 4.902353 2.870675 19 H 2.762088 3.337890 3.280136 4.135677 4.357121 20 H 3.267067 4.129124 2.738178 3.316600 3.095765 21 H 2.738211 3.316640 3.267103 4.129164 3.095749 22 H 4.720976 5.719565 4.720962 5.719542 1.102747 23 H 5.467837 6.414385 5.467833 6.414377 1.096981 6 7 8 9 10 6 C 0.000000 7 C 1.554633 0.000000 8 O 1.428105 2.366297 0.000000 9 O 2.366294 1.428101 2.289849 0.000000 10 C 1.551148 2.536688 2.498035 3.489165 0.000000 11 H 2.181769 3.491282 2.806538 4.338084 1.094072 12 C 2.536687 1.551150 3.489142 2.498048 2.591428 13 H 3.491280 2.181769 4.338061 2.806540 3.685149 14 C 2.965653 2.525528 3.499854 2.947789 2.538459 15 H 3.963516 3.475148 4.574804 3.946939 3.282541 16 H 3.356349 2.757904 3.493147 2.610144 3.289638 17 C 2.525521 2.965662 2.947745 3.499904 1.554064 18 H 2.757892 3.356361 2.610086 3.493206 2.173088 19 H 3.475142 3.963521 3.946898 4.574853 2.172431 20 H 2.209939 1.094368 3.096212 2.038863 3.298311 21 H 1.094368 2.209938 2.038868 3.096179 2.175870 22 H 2.933357 2.933343 2.074000 2.074006 3.540151 23 H 3.158331 3.158332 2.051916 2.051909 4.354421 11 12 13 14 15 11 H 0.000000 12 C 3.685149 0.000000 13 H 4.778573 1.094072 0.000000 14 C 3.499339 1.554062 2.194666 0.000000 15 H 4.173366 2.172430 2.500095 1.094524 0.000000 16 H 4.190691 2.173090 2.512898 1.094870 1.759474 17 C 2.194665 2.538458 3.499340 1.554610 2.197902 18 H 2.512894 3.289638 4.190692 2.204042 2.931860 19 H 2.500093 3.282537 4.173363 2.197902 2.336785 20 H 4.180778 2.175862 2.479618 3.478885 4.312796 21 H 2.479622 3.298330 4.180795 3.973511 4.913352 22 H 4.095321 3.540114 4.095262 2.974444 3.943293 23 H 4.816294 4.354410 4.816275 4.356355 5.406847 16 17 18 19 20 16 H 0.000000 17 C 2.204042 0.000000 18 H 2.353684 1.094869 0.000000 19 H 2.931862 1.094524 1.759477 0.000000 20 H 3.740001 3.973507 4.423617 4.913340 0.000000 21 H 4.423611 3.478885 3.739985 4.312800 2.371097 22 H 2.339778 2.974473 2.339833 3.943328 3.879752 23 H 3.831757 4.356364 3.831772 5.406859 3.708907 21 22 23 21 H 0.000000 22 H 3.879753 0.000000 23 H 3.708879 1.794862 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 2.018638 -0.669728 -0.669564 2 1 0 2.823897 -1.275700 -1.076587 3 6 0 2.018629 0.669794 -0.669519 4 1 0 2.823877 1.275803 -1.076507 5 6 0 -2.290244 -0.000008 0.307817 6 6 0 -0.428306 -0.777298 -0.825195 7 6 0 -0.428311 0.777336 -0.825158 8 8 0 -1.685595 -1.144924 -0.256372 9 8 0 -1.685620 1.144925 -0.256366 10 6 0 0.797444 -1.295711 -0.028423 11 1 0 0.821606 -2.389283 -0.051024 12 6 0 0.797425 1.295717 -0.028339 13 1 0 0.821569 2.389290 -0.050873 14 6 0 0.701527 0.777260 1.433549 15 1 0 1.548356 1.168338 2.006195 16 1 0 -0.207563 1.176775 1.894724 17 6 0 0.701542 -0.777350 1.433500 18 1 0 -0.207542 -1.176910 1.894648 19 1 0 1.548380 -1.168448 2.006117 20 1 0 -0.402342 1.185593 -1.840191 21 1 0 -0.402368 -1.185504 -1.840250 22 1 0 -2.169410 -0.000015 1.403924 23 1 0 -3.358802 -0.000013 0.059722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114984 1.1809897 1.0821807 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22763 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48768 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02684 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11225 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39221 1.48522 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07264 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18739 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24409 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41232 2.44113 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82172 2.82568 2.86896 2.89868 2.92679 Alpha virt. eigenvalues -- 2.99071 3.15594 4.01865 4.17455 4.21397 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978397 0.366283 0.654521 -0.047069 -0.000127 -0.033692 2 H 0.366283 0.592959 -0.047069 -0.006582 0.000001 0.002220 3 C 0.654521 -0.047069 4.978401 0.366283 -0.000127 -0.017402 4 H -0.047069 -0.006582 0.366283 0.592959 0.000001 0.000008 5 C -0.000127 0.000001 -0.000127 0.000001 4.641973 -0.057773 6 C -0.033692 0.002220 -0.017402 0.000008 -0.057773 4.895971 7 C -0.017402 0.000008 -0.033692 0.002220 -0.057772 0.330848 8 O 0.002474 -0.000051 0.000846 0.000003 0.264208 0.227051 9 O 0.000846 0.000003 0.002474 -0.000051 0.264210 -0.032041 10 C 0.345816 -0.041981 -0.051474 0.005506 0.001075 0.347112 11 H -0.035311 -0.005881 0.006776 -0.000131 -0.000360 -0.036973 12 C -0.051473 0.005506 0.345812 -0.041981 0.001075 -0.048204 13 H 0.006776 -0.000131 -0.035311 -0.005881 -0.000360 0.005517 14 C -0.033367 -0.000176 -0.025714 0.003483 0.000601 -0.024580 15 H 0.002125 -0.000003 -0.004799 0.000493 0.000015 0.000201 16 H 0.000880 0.000019 0.005133 -0.000181 -0.000480 0.002526 17 C -0.025715 0.003483 -0.033367 -0.000176 0.000601 -0.025785 18 H 0.005133 -0.000181 0.000880 0.000019 -0.000480 -0.009894 19 H -0.004798 0.000493 0.002125 -0.000003 0.000015 0.004510 20 H 0.001583 0.000010 0.002431 0.000333 0.005694 -0.036494 21 H 0.002430 0.000333 0.001584 0.000010 0.005694 0.375350 22 H -0.000110 0.000000 -0.000110 0.000000 0.352786 0.002011 23 H 0.000015 0.000000 0.000015 0.000000 0.373224 0.002831 7 8 9 10 11 12 1 C -0.017402 0.002474 0.000846 0.345816 -0.035311 -0.051473 2 H 0.000008 -0.000051 0.000003 -0.041981 -0.005881 0.005506 3 C -0.033692 0.000846 0.002474 -0.051474 0.006776 0.345812 4 H 0.002220 0.000003 -0.000051 0.005506 -0.000131 -0.041981 5 C -0.057772 0.264208 0.264210 0.001075 -0.000360 0.001075 6 C 0.330848 0.227051 -0.032041 0.347112 -0.036973 -0.048204 7 C 4.895965 -0.032040 0.227053 -0.048203 0.005516 0.347111 8 O -0.032040 8.257473 -0.048512 -0.045175 0.000839 -0.001099 9 O 0.227053 -0.048512 8.257468 -0.001098 -0.000074 -0.045173 10 C -0.048203 -0.045175 -0.001098 5.070548 0.370090 0.009580 11 H 0.005516 0.000839 -0.000074 0.370090 0.610100 -0.000011 12 C 0.347111 -0.001099 -0.045173 0.009580 -0.000011 5.070555 13 H -0.036974 -0.000074 0.000839 -0.000011 0.000000 0.370090 14 C -0.025785 0.000883 -0.001632 -0.039855 0.005162 0.345633 15 H 0.004510 -0.000019 0.000158 0.001613 -0.000145 -0.030499 16 H -0.009893 -0.000389 0.009461 0.001503 -0.000134 -0.033510 17 C -0.024580 -0.001633 0.000883 0.345634 -0.040577 -0.039855 18 H 0.002526 0.009462 -0.000389 -0.033510 -0.001201 0.001503 19 H 0.000201 0.000158 -0.000019 -0.030500 -0.002393 0.001613 20 H 0.375350 0.002697 -0.042461 0.003266 -0.000168 -0.063393 21 H -0.036495 -0.042461 0.002697 -0.063392 -0.004994 0.003266 22 H 0.002010 -0.053409 -0.053408 0.002676 0.000073 0.002676 23 H 0.002831 -0.033597 -0.033597 -0.000426 -0.000002 -0.000426 13 14 15 16 17 18 1 C 0.006776 -0.033367 0.002125 0.000880 -0.025715 0.005133 2 H -0.000131 -0.000176 -0.000003 0.000019 0.003483 -0.000181 3 C -0.035311 -0.025714 -0.004799 0.005133 -0.033367 0.000880 4 H -0.005881 0.003483 0.000493 -0.000181 -0.000176 0.000019 5 C -0.000360 0.000601 0.000015 -0.000480 0.000601 -0.000480 6 C 0.005517 -0.024580 0.000201 0.002526 -0.025785 -0.009894 7 C -0.036974 -0.025785 0.004510 -0.009893 -0.024580 0.002526 8 O -0.000074 0.000883 -0.000019 -0.000389 -0.001633 0.009462 9 O 0.000839 -0.001632 0.000158 0.009461 0.000883 -0.000389 10 C -0.000011 -0.039855 0.001613 0.001503 0.345634 -0.033510 11 H 0.000000 0.005162 -0.000145 -0.000134 -0.040577 -0.001201 12 C 0.370090 0.345633 -0.030499 -0.033510 -0.039855 0.001503 13 H 0.610101 -0.040577 -0.002393 -0.001201 0.005162 -0.000134 14 C -0.040577 5.086301 0.368588 0.362107 0.357691 -0.032809 15 H -0.002393 0.368588 0.591209 -0.035696 -0.030335 0.004162 16 H -0.001201 0.362107 -0.035696 0.587267 -0.032810 -0.009997 17 C 0.005162 0.357691 -0.030335 -0.032810 5.086302 0.362106 18 H -0.000134 -0.032809 0.004162 -0.009997 0.362106 0.587264 19 H -0.000145 -0.030335 -0.010651 0.004162 0.368588 -0.035696 20 H -0.004994 0.006120 -0.000159 0.000255 0.000110 -0.000040 21 H -0.000168 0.000110 0.000008 -0.000040 0.006120 0.000255 22 H 0.000073 -0.001134 0.000022 0.000190 -0.001134 0.000190 23 H -0.000002 0.000148 -0.000002 0.000119 0.000148 0.000119 19 20 21 22 23 1 C -0.004798 0.001583 0.002430 -0.000110 0.000015 2 H 0.000493 0.000010 0.000333 0.000000 0.000000 3 C 0.002125 0.002431 0.001584 -0.000110 0.000015 4 H -0.000003 0.000333 0.000010 0.000000 0.000000 5 C 0.000015 0.005694 0.005694 0.352786 0.373224 6 C 0.004510 -0.036494 0.375350 0.002011 0.002831 7 C 0.000201 0.375350 -0.036495 0.002010 0.002831 8 O 0.000158 0.002697 -0.042461 -0.053409 -0.033597 9 O -0.000019 -0.042461 0.002697 -0.053408 -0.033597 10 C -0.030500 0.003266 -0.063392 0.002676 -0.000426 11 H -0.002393 -0.000168 -0.004994 0.000073 -0.000002 12 C 0.001613 -0.063393 0.003266 0.002676 -0.000426 13 H -0.000145 -0.004994 -0.000168 0.000073 -0.000002 14 C -0.030335 0.006120 0.000110 -0.001134 0.000148 15 H -0.010651 -0.000159 0.000008 0.000022 -0.000002 16 H 0.004162 0.000255 -0.000040 0.000190 0.000119 17 C 0.368588 0.000110 0.006120 -0.001134 0.000148 18 H -0.035696 -0.000040 0.000255 0.000190 0.000119 19 H 0.591210 0.000008 -0.000159 0.000022 -0.000002 20 H 0.000008 0.615003 -0.006017 -0.000609 0.000247 21 H -0.000159 -0.006017 0.615003 -0.000609 0.000248 22 H 0.000022 -0.000609 -0.000609 0.701794 -0.073478 23 H -0.000002 0.000247 0.000248 -0.073478 0.617869 Mulliken charges: 1 1 C -0.118214 2 H 0.130735 3 C -0.118215 4 H 0.130735 5 C 0.206307 6 C 0.126683 7 C 0.126685 8 O -0.507636 9 O -0.507634 10 C -0.148795 11 H 0.129801 12 C -0.148796 13 H 0.129801 14 C -0.280861 15 H 0.141597 16 H 0.150710 17 C -0.280860 18 H 0.150711 19 H 0.141596 20 H 0.141227 21 H 0.141228 22 H 0.119478 23 H 0.143716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 3 C 0.012520 5 C 0.469501 6 C 0.267911 7 C 0.267913 8 O -0.507636 9 O -0.507634 10 C -0.018994 12 C -0.018995 14 C 0.011445 17 C 0.011448 Electronic spatial extent (au): = 1323.8320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3958 Y= 0.0000 Z= 0.1072 Tot= 1.3999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4603 YY= -66.6802 ZZ= -63.5026 XY= 0.0001 XZ= -2.2503 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4208 YY= -1.7992 ZZ= 1.3785 XY= 0.0001 XZ= -2.2503 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0219 YYY= 0.0003 ZZZ= -2.8518 XYY= 8.7965 XXY= -0.0003 XXZ= 1.5960 XZZ= -5.9703 YZZ= -0.0001 YYZ= -2.2180 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6868 YYYY= -446.1374 ZZZZ= -383.2165 XXXY= 0.0009 XXXZ= -18.3494 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 7.7479 ZZZY= 0.0004 XXYY= -234.1612 XXZZ= -209.6005 YYZZ= -135.8003 XXYZ= 0.0001 YYXZ= -4.0967 ZZXY= -0.0002 N-N= 6.768654366260D+02 E-N=-2.518923065890D+03 KE= 4.960157430025D+02 1\1\GINC-CX1-102-17-1\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\14-Nov- 2017\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine\\Title Card Required\\0,1\C,2.0138471472,-0.669519712,-0.6659419 97\H,2.8195584467,-1.2753810858,-1.072232767\C,2.0137894587,0.67000237 47,-0.6656298976\H,2.8194463334,1.2761221297,-1.0716433154\C,-2.296092 3766,-0.0001490922,0.3070057323\C,-0.432926379,-0.7771453457,-0.824187 2445\C,-0.4329879307,0.7774880155,-0.8238398101\O,-1.6908045281,-1.144 9306996,-0.2567709387\O,-1.6909121466,1.1449187379,-0.2563069471\C,0.7 919966616,-1.2956743129,-0.0262208711\H,0.8162222281,-2.3892406545,-0. 0490143101\C,0.791884043,1.2957535954,-0.0256189358\H,0.8160129174,2.3 893325399,-0.0479089767\C,0.6944563272,0.7770018457,1.4360629719\H,1.5 406632958,1.1679949024,2.0096843929\H,-0.2151370514,1.1763914058,1.896 3538658\C,0.694526436,-0.7776082103,1.4357035096\H,-0.2150310021,-1.17 72926183,1.8958078341\H,1.5407715524,-1.1687902123,2.0091393438\H,-0.4 059576413,1.1859486583,-1.8387636829\H,-0.4058988436,-1.1851479136,-1. 8392955862\H,-2.1764201495,-0.0003700022,1.4032399743\H,-3.3643867984, -0.0001423461,0.0577786555\\Version=ES64L-G09RevD.01\State=1-A\HF=-500 .58488\RMSD=8.113e-09\RMSF=5.775e-05\Dipole=0.5491186,0.0000161,0.0427 421\Quadrupole=0.3163762,-1.3376812,1.021305,0.0004483,-1.6738121,-0.0 005081\PG=C01 [X(C9H12O2)]\\@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 14 minutes 56.2 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 14 23:01:05 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0138471472,-0.669519712,-0.665941997 H,0,2.8195584467,-1.2753810858,-1.072232767 C,0,2.0137894587,0.6700023747,-0.6656298976 H,0,2.8194463334,1.2761221297,-1.0716433154 C,0,-2.2960923766,-0.0001490922,0.3070057323 C,0,-0.432926379,-0.7771453457,-0.8241872445 C,0,-0.4329879307,0.7774880155,-0.8238398101 O,0,-1.6908045281,-1.1449306996,-0.2567709387 O,0,-1.6909121466,1.1449187379,-0.2563069471 C,0,0.7919966616,-1.2956743129,-0.0262208711 H,0,0.8162222281,-2.3892406545,-0.0490143101 C,0,0.791884043,1.2957535954,-0.0256189358 H,0,0.8160129174,2.3893325399,-0.0479089767 C,0,0.6944563272,0.7770018457,1.4360629719 H,0,1.5406632958,1.1679949024,2.0096843929 H,0,-0.2151370514,1.1763914058,1.8963538658 C,0,0.694526436,-0.7776082103,1.4357035096 H,0,-0.2150310021,-1.1772926183,1.8958078341 H,0,1.5407715524,-1.1687902123,2.0091393438 H,0,-0.4059576413,1.1859486583,-1.8387636829 H,0,-0.4058988436,-1.1851479136,-1.8392955862 H,0,-2.1764201495,-0.0003700022,1.4032399743 H,0,-3.3643867984,-0.0001423461,0.0577786555 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5147 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(3,12) 1.5147 calculate D2E/DX2 analytically ! ! R6 R(5,8) 1.4124 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4124 calculate D2E/DX2 analytically ! ! R8 R(5,22) 1.1027 calculate D2E/DX2 analytically ! ! R9 R(5,23) 1.097 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.5546 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.4281 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.5511 calculate D2E/DX2 analytically ! ! R13 R(6,21) 1.0944 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.5512 calculate D2E/DX2 analytically ! ! R16 R(7,20) 1.0944 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0941 calculate D2E/DX2 analytically ! ! R18 R(10,17) 1.5541 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0941 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.5541 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0949 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.5546 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0949 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 121.6976 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 114.4098 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.8865 calculate D2E/DX2 analytically ! ! A5 A(1,3,12) 114.4098 calculate D2E/DX2 analytically ! ! A6 A(4,3,12) 121.6976 calculate D2E/DX2 analytically ! ! A7 A(8,5,9) 108.319 calculate D2E/DX2 analytically ! ! A8 A(8,5,22) 110.4963 calculate D2E/DX2 analytically ! ! A9 A(8,5,23) 109.0671 calculate D2E/DX2 analytically ! ! A10 A(9,5,22) 110.4967 calculate D2E/DX2 analytically ! ! A11 A(9,5,23) 109.0665 calculate D2E/DX2 analytically ! ! A12 A(22,5,23) 109.362 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 104.9164 calculate D2E/DX2 analytically ! ! A14 A(7,6,10) 109.5241 calculate D2E/DX2 analytically ! ! A15 A(7,6,21) 111.9025 calculate D2E/DX2 analytically ! ! A16 A(8,6,10) 113.8957 calculate D2E/DX2 analytically ! ! A17 A(8,6,21) 107.1146 calculate D2E/DX2 analytically ! ! A18 A(10,6,21) 109.4538 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 104.9164 calculate D2E/DX2 analytically ! ! A20 A(6,7,12) 109.5239 calculate D2E/DX2 analytically ! ! A21 A(6,7,20) 111.9026 calculate D2E/DX2 analytically ! ! A22 A(9,7,12) 113.8967 calculate D2E/DX2 analytically ! ! A23 A(9,7,20) 107.1145 calculate D2E/DX2 analytically ! ! A24 A(12,7,20) 109.453 calculate D2E/DX2 analytically ! ! A25 A(5,8,6) 109.1074 calculate D2E/DX2 analytically ! ! A26 A(5,9,7) 109.1073 calculate D2E/DX2 analytically ! ! A27 A(1,10,6) 106.3533 calculate D2E/DX2 analytically ! ! A28 A(1,10,11) 112.7394 calculate D2E/DX2 analytically ! ! A29 A(1,10,17) 108.0649 calculate D2E/DX2 analytically ! ! A30 A(6,10,11) 109.9318 calculate D2E/DX2 analytically ! ! A31 A(6,10,17) 108.8425 calculate D2E/DX2 analytically ! ! A32 A(11,10,17) 110.7441 calculate D2E/DX2 analytically ! ! A33 A(3,12,7) 106.3529 calculate D2E/DX2 analytically ! ! A34 A(3,12,13) 112.7394 calculate D2E/DX2 analytically ! ! A35 A(3,12,14) 108.0649 calculate D2E/DX2 analytically ! ! A36 A(7,12,13) 109.9316 calculate D2E/DX2 analytically ! ! A37 A(7,12,14) 108.8429 calculate D2E/DX2 analytically ! ! A38 A(13,12,14) 110.7443 calculate D2E/DX2 analytically ! ! A39 A(12,14,15) 108.9787 calculate D2E/DX2 analytically ! ! A40 A(12,14,16) 109.01 calculate D2E/DX2 analytically ! ! A41 A(12,14,17) 109.4864 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 106.9573 calculate D2E/DX2 analytically ! ! A43 A(15,14,17) 110.9353 calculate D2E/DX2 analytically ! ! A44 A(16,14,17) 111.4025 calculate D2E/DX2 analytically ! ! A45 A(10,17,14) 109.4864 calculate D2E/DX2 analytically ! ! A46 A(10,17,18) 109.0098 calculate D2E/DX2 analytically ! ! A47 A(10,17,19) 108.9786 calculate D2E/DX2 analytically ! ! A48 A(14,17,18) 111.4025 calculate D2E/DX2 analytically ! ! A49 A(14,17,19) 110.9353 calculate D2E/DX2 analytically ! ! A50 A(18,17,19) 106.9576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0003 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,12) -179.113 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 179.1133 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,12) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,6) -121.9062 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) -1.3623 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,17) 121.3665 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,6) 58.9593 calculate D2E/DX2 analytically ! ! D9 D(3,1,10,11) 179.5032 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,17) -57.768 calculate D2E/DX2 analytically ! ! D11 D(1,3,12,7) -58.9595 calculate D2E/DX2 analytically ! ! D12 D(1,3,12,13) -179.5028 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,14) 57.7682 calculate D2E/DX2 analytically ! ! D14 D(4,3,12,7) 121.9056 calculate D2E/DX2 analytically ! ! D15 D(4,3,12,13) 1.3623 calculate D2E/DX2 analytically ! ! D16 D(4,3,12,14) -121.3668 calculate D2E/DX2 analytically ! ! D17 D(9,5,8,6) 19.114 calculate D2E/DX2 analytically ! ! D18 D(22,5,8,6) -102.0531 calculate D2E/DX2 analytically ! ! D19 D(23,5,8,6) 137.7024 calculate D2E/DX2 analytically ! ! D20 D(8,5,9,7) -19.1155 calculate D2E/DX2 analytically ! ! D21 D(22,5,9,7) 102.0514 calculate D2E/DX2 analytically ! ! D22 D(23,5,9,7) -137.7043 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) -0.0021 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,12) 122.6304 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,20) -115.8089 calculate D2E/DX2 analytically ! ! D26 D(10,6,7,9) -122.6334 calculate D2E/DX2 analytically ! ! D27 D(10,6,7,12) -0.001 calculate D2E/DX2 analytically ! ! D28 D(10,6,7,20) 121.5598 calculate D2E/DX2 analytically ! ! D29 D(21,6,7,9) 115.8048 calculate D2E/DX2 analytically ! ! D30 D(21,6,7,12) -121.5627 calculate D2E/DX2 analytically ! ! D31 D(21,6,7,20) -0.002 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,5) -11.4432 calculate D2E/DX2 analytically ! ! D33 D(10,6,8,5) 108.3127 calculate D2E/DX2 analytically ! ! D34 D(21,6,8,5) -130.5179 calculate D2E/DX2 analytically ! ! D35 D(7,6,10,1) -55.8741 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,11) -178.2119 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,17) 60.3321 calculate D2E/DX2 analytically ! ! D38 D(8,6,10,1) -172.9918 calculate D2E/DX2 analytically ! ! D39 D(8,6,10,11) 64.6704 calculate D2E/DX2 analytically ! ! D40 D(8,6,10,17) -56.7857 calculate D2E/DX2 analytically ! ! D41 D(21,6,10,1) 67.1503 calculate D2E/DX2 analytically ! ! D42 D(21,6,10,11) -55.1876 calculate D2E/DX2 analytically ! ! D43 D(21,6,10,17) -176.6436 calculate D2E/DX2 analytically ! ! D44 D(6,7,9,5) 11.4466 calculate D2E/DX2 analytically ! ! D45 D(12,7,9,5) -108.3096 calculate D2E/DX2 analytically ! ! D46 D(20,7,9,5) 130.5214 calculate D2E/DX2 analytically ! ! D47 D(6,7,12,3) 55.8755 calculate D2E/DX2 analytically ! ! D48 D(6,7,12,13) 178.2129 calculate D2E/DX2 analytically ! ! D49 D(6,7,12,14) -60.3307 calculate D2E/DX2 analytically ! ! D50 D(9,7,12,3) 172.9937 calculate D2E/DX2 analytically ! ! D51 D(9,7,12,13) -64.6689 calculate D2E/DX2 analytically ! ! D52 D(9,7,12,14) 56.7875 calculate D2E/DX2 analytically ! ! D53 D(20,7,12,3) -67.1484 calculate D2E/DX2 analytically ! ! D54 D(20,7,12,13) 55.189 calculate D2E/DX2 analytically ! ! D55 D(20,7,12,14) 176.6454 calculate D2E/DX2 analytically ! ! D56 D(1,10,17,14) 54.7943 calculate D2E/DX2 analytically ! ! D57 D(1,10,17,18) 176.8895 calculate D2E/DX2 analytically ! ! D58 D(1,10,17,19) -66.706 calculate D2E/DX2 analytically ! ! D59 D(6,10,17,14) -60.308 calculate D2E/DX2 analytically ! ! D60 D(6,10,17,18) 61.7872 calculate D2E/DX2 analytically ! ! D61 D(6,10,17,19) 178.1917 calculate D2E/DX2 analytically ! ! D62 D(11,10,17,14) 178.733 calculate D2E/DX2 analytically ! ! D63 D(11,10,17,18) -59.1719 calculate D2E/DX2 analytically ! ! D64 D(11,10,17,19) 57.2326 calculate D2E/DX2 analytically ! ! D65 D(3,12,14,15) 66.7064 calculate D2E/DX2 analytically ! ! D66 D(3,12,14,16) -176.8894 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,17) -54.7941 calculate D2E/DX2 analytically ! ! D68 D(7,12,14,15) -178.1916 calculate D2E/DX2 analytically ! ! D69 D(7,12,14,16) -61.7873 calculate D2E/DX2 analytically ! ! D70 D(7,12,14,17) 60.308 calculate D2E/DX2 analytically ! ! D71 D(13,12,14,15) -57.2325 calculate D2E/DX2 analytically ! ! D72 D(13,12,14,16) 59.1718 calculate D2E/DX2 analytically ! ! D73 D(13,12,14,17) -178.7329 calculate D2E/DX2 analytically ! ! D74 D(12,14,17,10) -0.0002 calculate D2E/DX2 analytically ! ! D75 D(12,14,17,18) -120.651 calculate D2E/DX2 analytically ! ! D76 D(12,14,17,19) 120.3133 calculate D2E/DX2 analytically ! ! D77 D(15,14,17,10) -120.3138 calculate D2E/DX2 analytically ! ! D78 D(15,14,17,18) 119.0355 calculate D2E/DX2 analytically ! ! D79 D(15,14,17,19) -0.0003 calculate D2E/DX2 analytically ! ! D80 D(16,14,17,10) 120.6509 calculate D2E/DX2 analytically ! ! D81 D(16,14,17,18) 0.0001 calculate D2E/DX2 analytically ! ! D82 D(16,14,17,19) -119.0357 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013847 -0.669520 -0.665942 2 1 0 2.819558 -1.275381 -1.072233 3 6 0 2.013789 0.670002 -0.665630 4 1 0 2.819446 1.276122 -1.071643 5 6 0 -2.296092 -0.000149 0.307006 6 6 0 -0.432926 -0.777145 -0.824187 7 6 0 -0.432988 0.777488 -0.823840 8 8 0 -1.690805 -1.144931 -0.256771 9 8 0 -1.690912 1.144919 -0.256307 10 6 0 0.791997 -1.295674 -0.026221 11 1 0 0.816222 -2.389241 -0.049014 12 6 0 0.791884 1.295754 -0.025619 13 1 0 0.816013 2.389333 -0.047909 14 6 0 0.694456 0.777002 1.436063 15 1 0 1.540663 1.167995 2.009684 16 1 0 -0.215137 1.176391 1.896354 17 6 0 0.694526 -0.777608 1.435704 18 1 0 -0.215031 -1.177293 1.895808 19 1 0 1.540772 -1.168790 2.009139 20 1 0 -0.405958 1.185949 -1.838764 21 1 0 -0.405899 -1.185148 -1.839296 22 1 0 -2.176420 -0.000370 1.403240 23 1 0 -3.364387 -0.000142 0.057779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 C 1.339522 2.144553 0.000000 4 H 2.144553 2.551503 1.086881 0.000000 5 C 4.468810 5.449624 4.468803 5.449613 0.000000 6 C 2.454246 3.299761 2.847068 3.854228 2.314024 7 C 2.847063 3.854222 2.454242 3.299753 2.314020 8 O 3.757377 4.585343 4.145499 5.183423 1.412354 9 O 4.145507 5.183429 3.757380 4.585338 1.412354 10 C 1.514672 2.281570 2.401147 3.437673 3.365371 11 H 2.184570 2.510182 3.342656 4.300414 3.939671 12 C 2.401147 3.437673 1.514672 2.281570 3.365353 13 H 3.342656 4.300414 2.184570 2.510182 3.939643 14 C 2.872567 3.875549 2.483788 3.324650 3.289698 15 H 3.280143 4.135683 2.762092 3.337897 4.357106 16 H 3.865374 4.902354 3.433410 4.245898 2.870653 17 C 2.483788 3.324648 2.872566 3.875549 3.289712 18 H 3.433408 4.245894 3.865372 4.902353 2.870675 19 H 2.762088 3.337890 3.280136 4.135677 4.357121 20 H 3.267067 4.129124 2.738178 3.316600 3.095765 21 H 2.738211 3.316640 3.267103 4.129164 3.095749 22 H 4.720976 5.719565 4.720962 5.719542 1.102747 23 H 5.467837 6.414385 5.467833 6.414377 1.096981 6 7 8 9 10 6 C 0.000000 7 C 1.554633 0.000000 8 O 1.428105 2.366297 0.000000 9 O 2.366294 1.428101 2.289849 0.000000 10 C 1.551148 2.536688 2.498035 3.489165 0.000000 11 H 2.181769 3.491282 2.806538 4.338084 1.094072 12 C 2.536687 1.551150 3.489142 2.498048 2.591428 13 H 3.491280 2.181769 4.338061 2.806540 3.685149 14 C 2.965653 2.525528 3.499854 2.947789 2.538459 15 H 3.963516 3.475148 4.574804 3.946939 3.282541 16 H 3.356349 2.757904 3.493147 2.610144 3.289638 17 C 2.525521 2.965662 2.947745 3.499904 1.554064 18 H 2.757892 3.356361 2.610086 3.493206 2.173088 19 H 3.475142 3.963521 3.946898 4.574853 2.172431 20 H 2.209939 1.094368 3.096212 2.038863 3.298311 21 H 1.094368 2.209938 2.038868 3.096179 2.175870 22 H 2.933357 2.933343 2.074000 2.074006 3.540151 23 H 3.158331 3.158332 2.051916 2.051909 4.354421 11 12 13 14 15 11 H 0.000000 12 C 3.685149 0.000000 13 H 4.778573 1.094072 0.000000 14 C 3.499339 1.554062 2.194666 0.000000 15 H 4.173366 2.172430 2.500095 1.094524 0.000000 16 H 4.190691 2.173090 2.512898 1.094870 1.759474 17 C 2.194665 2.538458 3.499340 1.554610 2.197902 18 H 2.512894 3.289638 4.190692 2.204042 2.931860 19 H 2.500093 3.282537 4.173363 2.197902 2.336785 20 H 4.180778 2.175862 2.479618 3.478885 4.312796 21 H 2.479622 3.298330 4.180795 3.973511 4.913352 22 H 4.095321 3.540114 4.095262 2.974444 3.943293 23 H 4.816294 4.354410 4.816275 4.356355 5.406847 16 17 18 19 20 16 H 0.000000 17 C 2.204042 0.000000 18 H 2.353684 1.094869 0.000000 19 H 2.931862 1.094524 1.759477 0.000000 20 H 3.740001 3.973507 4.423617 4.913340 0.000000 21 H 4.423611 3.478885 3.739985 4.312800 2.371097 22 H 2.339778 2.974473 2.339833 3.943328 3.879752 23 H 3.831757 4.356364 3.831772 5.406859 3.708907 21 22 23 21 H 0.000000 22 H 3.879753 0.000000 23 H 3.708879 1.794862 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 2.018638 -0.669728 -0.669564 2 1 0 2.823897 -1.275700 -1.076587 3 6 0 2.018629 0.669794 -0.669519 4 1 0 2.823877 1.275803 -1.076507 5 6 0 -2.290244 -0.000008 0.307817 6 6 0 -0.428306 -0.777298 -0.825195 7 6 0 -0.428311 0.777336 -0.825158 8 8 0 -1.685595 -1.144924 -0.256372 9 8 0 -1.685620 1.144925 -0.256366 10 6 0 0.797444 -1.295711 -0.028423 11 1 0 0.821606 -2.389283 -0.051024 12 6 0 0.797425 1.295717 -0.028339 13 1 0 0.821569 2.389290 -0.050873 14 6 0 0.701527 0.777260 1.433549 15 1 0 1.548356 1.168338 2.006195 16 1 0 -0.207563 1.176775 1.894724 17 6 0 0.701542 -0.777350 1.433500 18 1 0 -0.207542 -1.176910 1.894648 19 1 0 1.548380 -1.168448 2.006117 20 1 0 -0.402342 1.185593 -1.840191 21 1 0 -0.402368 -1.185504 -1.840250 22 1 0 -2.169410 -0.000015 1.403924 23 1 0 -3.358802 -0.000013 0.059722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114984 1.1809897 1.0821807 Standard basis: 6-31G(d) (6D, 7F) 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 676.8654366260 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.584879993 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 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 electric field. with respect to dipole field. 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= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-13 5.85D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.40D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 397 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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) 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22763 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48768 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02684 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11225 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39221 1.48522 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07264 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18739 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24409 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41232 2.44113 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82172 2.82568 2.86896 2.89868 2.92679 Alpha virt. eigenvalues -- 2.99071 3.15594 4.01865 4.17455 4.21397 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978396 0.366283 0.654521 -0.047069 -0.000127 -0.033692 2 H 0.366283 0.592959 -0.047069 -0.006582 0.000001 0.002220 3 C 0.654521 -0.047069 4.978401 0.366283 -0.000127 -0.017402 4 H -0.047069 -0.006582 0.366283 0.592959 0.000001 0.000008 5 C -0.000127 0.000001 -0.000127 0.000001 4.641972 -0.057773 6 C -0.033692 0.002220 -0.017402 0.000008 -0.057773 4.895970 7 C -0.017402 0.000008 -0.033692 0.002220 -0.057772 0.330848 8 O 0.002474 -0.000051 0.000846 0.000003 0.264209 0.227051 9 O 0.000846 0.000003 0.002474 -0.000051 0.264210 -0.032041 10 C 0.345816 -0.041981 -0.051474 0.005506 0.001075 0.347112 11 H -0.035311 -0.005881 0.006776 -0.000131 -0.000360 -0.036973 12 C -0.051473 0.005506 0.345812 -0.041981 0.001075 -0.048204 13 H 0.006776 -0.000131 -0.035311 -0.005881 -0.000360 0.005517 14 C -0.033367 -0.000176 -0.025714 0.003483 0.000601 -0.024580 15 H 0.002125 -0.000003 -0.004799 0.000493 0.000015 0.000201 16 H 0.000880 0.000019 0.005133 -0.000181 -0.000480 0.002526 17 C -0.025715 0.003483 -0.033367 -0.000176 0.000601 -0.025785 18 H 0.005133 -0.000181 0.000880 0.000019 -0.000480 -0.009894 19 H -0.004798 0.000493 0.002125 -0.000003 0.000015 0.004510 20 H 0.001583 0.000010 0.002431 0.000333 0.005694 -0.036494 21 H 0.002430 0.000333 0.001584 0.000010 0.005694 0.375350 22 H -0.000110 0.000000 -0.000110 0.000000 0.352786 0.002011 23 H 0.000015 0.000000 0.000015 0.000000 0.373224 0.002831 7 8 9 10 11 12 1 C -0.017402 0.002474 0.000846 0.345816 -0.035311 -0.051473 2 H 0.000008 -0.000051 0.000003 -0.041981 -0.005881 0.005506 3 C -0.033692 0.000846 0.002474 -0.051474 0.006776 0.345812 4 H 0.002220 0.000003 -0.000051 0.005506 -0.000131 -0.041981 5 C -0.057772 0.264209 0.264210 0.001075 -0.000360 0.001075 6 C 0.330848 0.227051 -0.032041 0.347112 -0.036973 -0.048204 7 C 4.895965 -0.032040 0.227053 -0.048203 0.005516 0.347111 8 O -0.032040 8.257473 -0.048512 -0.045175 0.000839 -0.001099 9 O 0.227053 -0.048512 8.257468 -0.001098 -0.000074 -0.045173 10 C -0.048203 -0.045175 -0.001098 5.070549 0.370090 0.009580 11 H 0.005516 0.000839 -0.000074 0.370090 0.610100 -0.000011 12 C 0.347111 -0.001099 -0.045173 0.009580 -0.000011 5.070555 13 H -0.036974 -0.000074 0.000839 -0.000011 0.000000 0.370090 14 C -0.025785 0.000883 -0.001632 -0.039855 0.005162 0.345633 15 H 0.004510 -0.000019 0.000158 0.001613 -0.000145 -0.030499 16 H -0.009893 -0.000389 0.009461 0.001503 -0.000134 -0.033510 17 C -0.024580 -0.001633 0.000883 0.345634 -0.040577 -0.039855 18 H 0.002526 0.009462 -0.000389 -0.033510 -0.001201 0.001503 19 H 0.000201 0.000158 -0.000019 -0.030500 -0.002393 0.001613 20 H 0.375350 0.002697 -0.042461 0.003266 -0.000168 -0.063393 21 H -0.036495 -0.042461 0.002697 -0.063392 -0.004994 0.003266 22 H 0.002010 -0.053409 -0.053408 0.002676 0.000073 0.002676 23 H 0.002831 -0.033597 -0.033597 -0.000426 -0.000002 -0.000426 13 14 15 16 17 18 1 C 0.006776 -0.033367 0.002125 0.000880 -0.025715 0.005133 2 H -0.000131 -0.000176 -0.000003 0.000019 0.003483 -0.000181 3 C -0.035311 -0.025714 -0.004799 0.005133 -0.033367 0.000880 4 H -0.005881 0.003483 0.000493 -0.000181 -0.000176 0.000019 5 C -0.000360 0.000601 0.000015 -0.000480 0.000601 -0.000480 6 C 0.005517 -0.024580 0.000201 0.002526 -0.025785 -0.009894 7 C -0.036974 -0.025785 0.004510 -0.009893 -0.024580 0.002526 8 O -0.000074 0.000883 -0.000019 -0.000389 -0.001633 0.009462 9 O 0.000839 -0.001632 0.000158 0.009461 0.000883 -0.000389 10 C -0.000011 -0.039855 0.001613 0.001503 0.345634 -0.033510 11 H 0.000000 0.005162 -0.000145 -0.000134 -0.040577 -0.001201 12 C 0.370090 0.345633 -0.030499 -0.033510 -0.039855 0.001503 13 H 0.610101 -0.040577 -0.002393 -0.001201 0.005162 -0.000134 14 C -0.040577 5.086301 0.368588 0.362107 0.357691 -0.032809 15 H -0.002393 0.368588 0.591209 -0.035696 -0.030335 0.004162 16 H -0.001201 0.362107 -0.035696 0.587267 -0.032810 -0.009997 17 C 0.005162 0.357691 -0.030335 -0.032810 5.086302 0.362106 18 H -0.000134 -0.032809 0.004162 -0.009997 0.362106 0.587264 19 H -0.000145 -0.030335 -0.010651 0.004162 0.368588 -0.035696 20 H -0.004994 0.006120 -0.000159 0.000255 0.000110 -0.000040 21 H -0.000168 0.000110 0.000008 -0.000040 0.006120 0.000255 22 H 0.000073 -0.001134 0.000022 0.000190 -0.001134 0.000190 23 H -0.000002 0.000148 -0.000002 0.000119 0.000148 0.000119 19 20 21 22 23 1 C -0.004798 0.001583 0.002430 -0.000110 0.000015 2 H 0.000493 0.000010 0.000333 0.000000 0.000000 3 C 0.002125 0.002431 0.001584 -0.000110 0.000015 4 H -0.000003 0.000333 0.000010 0.000000 0.000000 5 C 0.000015 0.005694 0.005694 0.352786 0.373224 6 C 0.004510 -0.036494 0.375350 0.002011 0.002831 7 C 0.000201 0.375350 -0.036495 0.002010 0.002831 8 O 0.000158 0.002697 -0.042461 -0.053409 -0.033597 9 O -0.000019 -0.042461 0.002697 -0.053408 -0.033597 10 C -0.030500 0.003266 -0.063392 0.002676 -0.000426 11 H -0.002393 -0.000168 -0.004994 0.000073 -0.000002 12 C 0.001613 -0.063393 0.003266 0.002676 -0.000426 13 H -0.000145 -0.004994 -0.000168 0.000073 -0.000002 14 C -0.030335 0.006120 0.000110 -0.001134 0.000148 15 H -0.010651 -0.000159 0.000008 0.000022 -0.000002 16 H 0.004162 0.000255 -0.000040 0.000190 0.000119 17 C 0.368588 0.000110 0.006120 -0.001134 0.000148 18 H -0.035696 -0.000040 0.000255 0.000190 0.000119 19 H 0.591209 0.000008 -0.000159 0.000022 -0.000002 20 H 0.000008 0.615003 -0.006017 -0.000609 0.000247 21 H -0.000159 -0.006017 0.615003 -0.000609 0.000248 22 H 0.000022 -0.000609 -0.000609 0.701794 -0.073478 23 H -0.000002 0.000247 0.000248 -0.073478 0.617869 Mulliken charges: 1 1 C -0.118213 2 H 0.130735 3 C -0.118215 4 H 0.130735 5 C 0.206307 6 C 0.126683 7 C 0.126685 8 O -0.507636 9 O -0.507634 10 C -0.148796 11 H 0.129801 12 C -0.148796 13 H 0.129801 14 C -0.280861 15 H 0.141597 16 H 0.150710 17 C -0.280860 18 H 0.150712 19 H 0.141596 20 H 0.141227 21 H 0.141228 22 H 0.119478 23 H 0.143716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012522 3 C 0.012520 5 C 0.469501 6 C 0.267911 7 C 0.267913 8 O -0.507636 9 O -0.507634 10 C -0.018995 12 C -0.018995 14 C 0.011445 17 C 0.011448 APT charges: 1 1 C -0.029107 2 H 0.006839 3 C -0.029108 4 H 0.006839 5 C 0.841374 6 C 0.439894 7 C 0.439899 8 O -0.690636 9 O -0.690636 10 C 0.045598 11 H -0.046242 12 C 0.045594 13 H -0.046242 14 C 0.072401 15 H -0.039032 16 H -0.023018 17 C 0.072401 18 H -0.023016 19 H -0.039032 20 H -0.066543 21 H -0.066545 22 H -0.105719 23 H -0.075964 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022267 3 C -0.022269 5 C 0.659691 6 C 0.373349 7 C 0.373356 8 O -0.690636 9 O -0.690636 10 C -0.000644 12 C -0.000647 14 C 0.010351 17 C 0.010353 Electronic spatial extent (au): = 1323.8320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3958 Y= 0.0000 Z= 0.1072 Tot= 1.3999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4602 YY= -66.6802 ZZ= -63.5026 XY= 0.0001 XZ= -2.2503 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4208 YY= -1.7992 ZZ= 1.3785 XY= 0.0001 XZ= -2.2503 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0219 YYY= 0.0003 ZZZ= -2.8517 XYY= 8.7965 XXY= -0.0003 XXZ= 1.5960 XZZ= -5.9703 YZZ= -0.0001 YYZ= -2.2180 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6869 YYYY= -446.1374 ZZZZ= -383.2165 XXXY= 0.0008 XXXZ= -18.3494 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 7.7479 ZZZY= 0.0004 XXYY= -234.1612 XXZZ= -209.6005 YYZZ= -135.8003 XXYZ= 0.0001 YYXZ= -4.0967 ZZXY= -0.0002 N-N= 6.768654366260D+02 E-N=-2.518923065607D+03 KE= 4.960157426117D+02 Exact polarizability: 96.227 0.000 87.399 -6.490 0.000 78.986 Approx polarizability: 131.482 0.000 142.569 -10.746 0.001 114.203 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 --- -9.1042 -1.7648 -0.0010 -0.0008 -0.0005 6.7289 Low frequencies --- 109.3191 159.7116 236.6389 Diagonal vibrational polarizability: 12.0899876 3.4690145 9.7882255 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 -- 109.3173 159.7096 236.6382 Red. masses -- 5.2677 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0517 7.8241 4.4614 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.06 -0.01 0.00 0.04 0.09 0.00 0.05 2 1 0.04 0.14 -0.11 0.00 0.00 0.06 0.16 0.00 0.21 3 6 -0.02 0.08 0.06 -0.01 0.00 0.04 0.09 0.00 0.05 4 1 -0.04 0.14 0.11 0.00 0.00 0.06 0.16 0.00 0.21 5 6 0.00 0.16 0.00 0.20 0.00 0.19 0.06 0.00 0.10 6 6 -0.02 -0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 7 6 0.02 -0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 8 8 0.06 0.04 0.30 -0.04 0.02 -0.10 0.10 -0.01 0.16 9 8 -0.06 0.04 -0.30 -0.04 -0.02 -0.10 0.10 0.01 0.16 10 6 0.06 -0.03 -0.08 -0.02 0.00 0.00 0.01 0.00 -0.11 11 1 0.12 -0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 -0.12 12 6 -0.06 -0.03 0.08 -0.02 0.00 0.00 0.01 0.00 -0.11 13 1 -0.12 -0.03 0.16 -0.02 0.00 0.01 0.00 0.00 -0.12 14 6 -0.08 -0.14 0.05 -0.04 0.00 0.00 -0.21 0.00 -0.12 15 1 -0.14 -0.10 0.11 -0.03 -0.01 0.00 -0.30 -0.01 0.02 16 1 -0.13 -0.25 0.04 -0.03 0.01 0.01 -0.28 0.01 -0.28 17 6 0.08 -0.14 -0.05 -0.04 0.00 0.00 -0.21 0.00 -0.12 18 1 0.13 -0.25 -0.04 -0.03 -0.01 0.01 -0.28 -0.01 -0.28 19 1 0.14 -0.10 -0.11 -0.03 0.01 0.00 -0.30 0.01 0.02 20 1 0.20 -0.09 -0.06 0.02 0.02 -0.03 -0.14 0.01 -0.07 21 1 -0.20 -0.09 0.06 0.02 -0.02 -0.03 -0.14 -0.01 -0.07 22 1 0.00 0.42 0.00 0.66 0.00 0.14 -0.03 0.00 0.11 23 1 0.00 0.06 0.00 0.10 0.00 0.64 0.07 0.00 0.02 4 5 6 A A A Frequencies -- 250.3973 349.9561 366.8652 Red. masses -- 1.8140 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3642 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 2 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 3 6 -0.01 0.03 -0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 4 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 5 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 6 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 7 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 8 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 9 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 10 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 11 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 12 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 13 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 14 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 15 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 16 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 17 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 18 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 19 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 20 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 21 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 22 1 0.00 0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 23 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2799 489.1192 584.4415 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9184 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.21 -0.20 0.00 0.08 0.09 -0.13 -0.18 2 1 0.26 0.01 0.41 -0.13 0.04 0.16 0.13 0.04 -0.35 3 6 -0.14 -0.02 -0.21 -0.20 0.00 0.08 -0.09 -0.13 0.18 4 1 -0.26 0.01 -0.41 -0.13 -0.04 0.16 -0.13 0.04 0.35 5 6 0.00 0.04 0.00 0.13 0.00 -0.06 0.00 0.06 0.00 6 6 0.09 0.09 0.04 0.02 0.00 -0.11 0.09 -0.03 0.00 7 6 -0.09 0.09 -0.04 0.02 0.00 -0.11 -0.09 -0.03 0.00 8 8 0.08 0.09 -0.04 0.17 -0.01 0.04 0.06 0.10 -0.05 9 8 -0.08 0.09 0.04 0.17 0.01 0.04 -0.06 0.10 0.05 10 6 0.10 -0.04 0.10 -0.17 -0.02 0.00 0.19 -0.09 -0.02 11 1 0.02 -0.04 -0.05 -0.22 -0.03 0.00 0.09 -0.10 0.12 12 6 -0.10 -0.04 -0.10 -0.17 0.02 0.00 -0.19 -0.09 0.02 13 1 -0.02 -0.04 0.05 -0.22 0.03 0.00 -0.09 -0.10 -0.12 14 6 -0.03 -0.16 -0.09 0.04 0.00 0.01 -0.03 0.09 0.03 15 1 -0.02 -0.09 -0.15 0.23 -0.03 -0.24 0.14 0.10 -0.23 16 1 -0.01 -0.17 -0.05 0.19 0.02 0.29 0.10 0.10 0.28 17 6 0.03 -0.16 0.09 0.04 0.00 0.01 0.03 0.09 -0.03 18 1 0.01 -0.17 0.05 0.19 -0.02 0.29 -0.10 0.10 -0.28 19 1 0.02 -0.09 0.15 0.23 0.03 -0.24 -0.14 0.10 0.23 20 1 -0.18 0.07 -0.06 0.03 0.03 -0.10 -0.10 -0.04 0.00 21 1 0.18 0.07 0.06 0.03 -0.03 -0.10 0.10 -0.04 0.00 22 1 0.00 0.01 0.00 0.02 0.00 -0.05 0.00 0.02 0.00 23 1 0.00 -0.05 0.00 0.15 0.00 -0.16 0.00 -0.04 0.00 10 11 12 A A A Frequencies -- 621.1103 638.8540 717.0281 Red. masses -- 3.7256 5.9226 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3724 4.0471 37.2633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.06 -0.14 0.14 0.01 -0.07 -0.04 0.00 -0.12 2 1 -0.31 -0.02 -0.33 -0.03 -0.19 -0.13 0.30 -0.02 0.60 3 6 0.16 0.06 0.14 0.14 -0.01 -0.07 -0.04 0.00 -0.12 4 1 0.31 -0.02 0.33 -0.03 0.19 -0.13 0.30 0.02 0.60 5 6 0.00 -0.05 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 6 6 0.05 0.05 0.12 -0.10 0.05 -0.21 0.02 0.01 0.06 7 6 -0.05 0.05 -0.12 -0.10 -0.05 -0.21 0.02 -0.01 0.06 8 8 0.04 0.02 -0.02 0.02 0.00 0.03 0.01 -0.01 -0.01 9 8 -0.04 0.02 0.02 0.02 0.00 0.03 0.01 0.01 -0.01 10 6 -0.02 0.03 0.13 -0.03 0.30 0.01 -0.02 0.03 -0.02 11 1 -0.02 0.03 -0.05 -0.10 0.29 0.04 -0.03 0.03 -0.03 12 6 0.02 0.03 -0.13 -0.03 -0.30 0.01 -0.02 -0.03 -0.02 13 1 0.02 0.03 0.05 -0.10 -0.29 0.04 -0.03 -0.03 -0.03 14 6 0.01 -0.11 -0.14 -0.01 -0.05 0.22 -0.01 -0.01 0.05 15 1 0.07 -0.09 -0.24 0.07 0.07 0.04 -0.06 0.05 0.09 16 1 0.07 -0.04 -0.08 0.04 0.09 0.21 -0.05 -0.01 -0.04 17 6 -0.01 -0.11 0.14 -0.01 0.05 0.22 -0.01 0.01 0.05 18 1 -0.07 -0.04 0.08 0.04 -0.09 0.21 -0.05 0.01 -0.04 19 1 -0.07 -0.09 0.24 0.07 -0.07 0.04 -0.06 -0.05 0.09 20 1 -0.20 -0.07 -0.17 -0.10 0.19 -0.12 0.05 -0.06 0.04 21 1 0.20 -0.07 0.17 -0.10 -0.19 -0.12 0.05 0.06 0.04 22 1 0.00 -0.04 0.00 -0.03 0.00 0.01 0.04 0.00 -0.02 23 1 0.00 -0.11 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 743.9959 793.4600 797.3706 Red. masses -- 9.8945 5.1447 3.9113 Frc consts -- 3.2269 1.9084 1.4652 IR Inten -- 0.2184 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.11 0.10 0.05 0.03 0.01 0.03 2 1 -0.02 -0.01 0.04 -0.15 0.03 0.06 -0.16 -0.15 -0.10 3 6 -0.03 0.00 0.00 0.11 0.10 -0.05 0.03 -0.01 0.03 4 1 -0.02 0.01 0.04 0.15 0.03 -0.06 -0.16 0.15 -0.10 5 6 -0.18 0.00 0.16 0.00 0.04 0.00 0.05 0.00 -0.04 6 6 0.12 0.17 0.00 0.02 -0.20 -0.14 0.03 0.11 0.18 7 6 0.12 -0.17 0.00 -0.02 -0.20 0.14 0.03 -0.11 0.18 8 8 0.05 0.48 -0.04 0.18 0.15 -0.05 0.02 -0.06 -0.03 9 8 0.05 -0.48 -0.04 -0.18 0.15 0.05 0.02 0.06 -0.03 10 6 -0.04 0.04 -0.01 -0.08 -0.11 -0.01 -0.08 0.20 0.02 11 1 -0.16 0.04 -0.07 0.22 -0.11 0.06 -0.20 0.20 0.04 12 6 -0.04 -0.04 -0.01 0.08 -0.11 0.01 -0.08 -0.20 0.02 13 1 -0.16 -0.04 -0.07 -0.22 -0.11 -0.06 -0.20 -0.20 0.04 14 6 0.00 -0.01 -0.03 0.06 0.02 -0.02 -0.03 -0.08 -0.16 15 1 0.02 0.00 -0.06 -0.09 0.05 0.19 0.08 -0.13 -0.28 16 1 0.01 -0.02 -0.01 -0.07 0.07 -0.31 0.07 0.02 -0.06 17 6 0.00 0.01 -0.03 -0.06 0.02 0.02 -0.03 0.08 -0.16 18 1 0.01 0.02 -0.01 0.07 0.07 0.31 0.07 -0.02 -0.06 19 1 0.02 0.00 -0.06 0.09 0.05 -0.19 0.08 0.13 -0.28 20 1 0.03 -0.05 0.05 0.00 -0.16 0.18 0.17 -0.25 0.13 21 1 0.03 0.05 0.05 0.00 -0.16 -0.18 0.17 0.25 0.13 22 1 -0.44 0.00 0.23 0.00 -0.03 0.00 0.12 0.00 -0.05 23 1 -0.16 0.00 -0.02 0.00 -0.27 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7675 835.2457 870.3121 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4240 4.5312 7.1577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 2 1 -0.07 0.01 0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 3 6 -0.06 -0.01 0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 4 1 -0.07 -0.01 0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 6 6 -0.02 0.00 -0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 7 6 -0.02 0.00 -0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 8 8 0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 9 8 0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 10 6 0.02 0.05 0.02 0.00 0.11 0.03 -0.04 -0.02 -0.10 11 1 0.00 0.05 0.07 0.03 0.11 0.13 -0.19 -0.02 -0.38 12 6 0.02 -0.05 0.02 0.00 0.11 -0.03 -0.04 0.02 -0.10 13 1 0.00 -0.05 0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 14 6 0.10 -0.05 -0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 15 1 -0.23 0.28 0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 16 1 -0.19 -0.34 -0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 17 6 0.10 0.05 -0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 18 1 -0.19 0.34 -0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 19 1 -0.23 -0.28 0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 20 1 0.01 0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 21 1 0.01 -0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 23 1 0.00 0.00 0.01 0.00 -0.10 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4143 962.5315 964.1258 Red. masses -- 2.2595 2.4479 1.3995 Frc consts -- 1.2076 1.3362 0.7665 IR Inten -- 14.9676 0.2373 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 2 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 3 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 -0.09 0.00 -0.07 4 1 0.35 -0.22 0.19 0.14 0.05 -0.10 0.20 0.08 0.62 5 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 6 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 0.02 -0.01 0.02 7 6 -0.01 0.00 0.12 -0.02 0.01 0.01 -0.02 -0.01 -0.02 8 8 0.01 -0.07 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 9 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 10 6 0.08 0.04 0.02 -0.13 -0.11 0.05 -0.03 0.01 0.01 11 1 0.25 0.05 0.02 -0.41 -0.12 0.24 -0.10 0.00 0.05 12 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 0.03 0.01 -0.01 13 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 0.10 0.00 -0.05 14 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 15 1 0.04 0.00 -0.17 -0.09 0.07 0.04 -0.05 -0.02 0.15 16 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 -0.03 -0.01 -0.12 17 6 0.05 -0.01 0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 18 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 0.03 -0.01 0.12 19 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 0.05 -0.02 -0.15 20 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 21 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 0.04 -0.05 0.03 22 1 0.00 0.08 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 23 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5880 999.4929 1025.1721 Red. masses -- 2.7316 4.8965 4.5446 Frc consts -- 1.5697 2.8820 2.8141 IR Inten -- 37.0467 16.5881 10.8193 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.11 0.02 0.01 0.02 0.09 -0.09 -0.05 2 1 0.29 0.11 0.16 -0.04 -0.04 -0.02 0.07 -0.13 -0.05 3 6 -0.06 -0.02 0.11 0.02 -0.01 0.02 -0.09 -0.09 0.05 4 1 -0.29 0.11 -0.16 -0.04 0.04 -0.02 -0.07 -0.13 0.05 5 6 0.00 0.21 0.00 0.25 0.00 -0.21 0.00 -0.14 0.00 6 6 0.09 -0.05 -0.05 -0.25 -0.09 0.12 -0.14 -0.08 -0.11 7 6 -0.09 -0.05 0.05 -0.25 0.09 0.12 0.14 -0.08 0.11 8 8 0.03 -0.08 -0.02 0.05 0.15 -0.01 0.01 0.09 0.01 9 8 -0.03 -0.08 0.02 0.05 -0.15 -0.01 -0.01 0.09 -0.01 10 6 -0.05 0.08 0.05 0.03 0.01 -0.01 0.04 0.25 0.01 11 1 -0.20 0.08 0.12 0.29 0.01 0.03 0.11 0.25 0.13 12 6 0.05 0.08 -0.05 0.03 -0.01 -0.01 -0.04 0.25 -0.01 13 1 0.20 0.08 -0.12 0.29 -0.01 0.03 -0.11 0.25 -0.13 14 6 0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 15 1 -0.08 -0.07 0.23 0.00 -0.06 0.03 -0.01 -0.10 -0.08 16 1 -0.04 -0.06 -0.21 0.01 0.07 -0.01 0.02 -0.13 -0.04 17 6 -0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 18 1 0.04 -0.06 0.21 0.01 -0.07 -0.01 -0.02 -0.13 0.04 19 1 0.08 -0.07 -0.23 0.00 0.06 0.03 0.01 -0.10 0.08 20 1 -0.27 -0.01 0.06 -0.33 0.06 0.10 0.30 -0.20 0.07 21 1 0.27 -0.01 -0.06 -0.33 -0.06 0.10 -0.30 -0.20 -0.07 22 1 0.00 0.13 0.00 0.21 0.00 -0.20 0.00 -0.13 0.00 23 1 0.00 0.30 0.00 0.26 0.00 -0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8056 1052.1525 1066.6658 Red. masses -- 2.4747 2.1469 3.1895 Frc consts -- 1.5462 1.4003 2.1381 IR Inten -- 8.0643 1.0826 11.8182 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 -0.02 -0.02 2 1 -0.06 -0.20 0.06 -0.10 -0.18 0.05 -0.09 -0.17 0.10 3 6 0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 -0.02 0.02 4 1 -0.06 0.20 0.06 0.10 -0.18 -0.05 0.09 -0.17 -0.10 5 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 6 6 0.05 -0.10 0.01 0.07 -0.05 0.07 0.16 0.05 -0.07 7 6 0.05 0.10 0.01 -0.07 -0.05 -0.07 -0.16 0.05 0.07 8 8 -0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 0.05 0.07 9 8 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 0.05 -0.07 10 6 -0.08 0.05 0.07 0.01 0.05 -0.16 0.10 0.00 0.02 11 1 -0.04 0.04 0.00 0.02 0.06 -0.54 0.35 0.01 0.01 12 6 -0.08 -0.05 0.07 -0.01 0.05 0.16 -0.10 0.00 -0.02 13 1 -0.04 -0.04 0.00 -0.02 0.06 0.54 -0.35 0.01 -0.01 14 6 0.01 0.18 -0.06 0.02 0.02 -0.07 0.12 0.00 0.01 15 1 -0.01 0.36 -0.14 -0.01 0.12 -0.09 -0.12 0.06 0.33 16 1 -0.03 0.15 -0.10 0.02 0.11 -0.14 -0.07 -0.08 -0.30 17 6 0.01 -0.18 -0.06 -0.02 0.02 0.07 -0.12 0.00 -0.01 18 1 -0.03 -0.15 -0.10 -0.02 0.11 0.14 0.07 -0.08 0.30 19 1 -0.01 -0.36 -0.14 0.01 0.12 0.09 0.12 0.06 -0.33 20 1 0.12 0.41 0.13 -0.09 -0.17 -0.12 0.02 0.05 0.06 21 1 0.12 -0.41 0.13 0.09 -0.17 0.12 -0.02 0.05 -0.06 22 1 -0.04 0.00 0.01 0.00 0.07 0.00 0.00 0.10 0.00 23 1 0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 0.06 0.00 28 29 30 A A A Frequencies -- 1092.5884 1117.5003 1138.1585 Red. masses -- 2.8446 2.7900 2.1720 Frc consts -- 2.0007 2.0528 1.6577 IR Inten -- 24.3474 12.5990 130.3189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 -0.01 -0.01 2 1 0.18 0.17 0.05 0.03 0.08 -0.01 -0.13 -0.27 0.08 3 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 0.01 -0.01 4 1 0.18 -0.17 0.05 -0.03 0.08 0.01 -0.13 0.27 0.08 5 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 0.19 6 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 -0.08 -0.04 0.02 7 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 -0.08 0.04 0.02 8 8 0.04 -0.02 0.00 -0.07 0.04 0.05 0.09 -0.03 -0.09 9 8 0.04 0.02 0.00 0.07 0.04 -0.05 0.09 0.03 -0.09 10 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 -0.02 -0.01 0.01 11 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 0.29 -0.01 0.15 12 6 0.06 0.03 0.16 0.09 0.01 0.01 -0.02 0.01 0.01 13 1 -0.26 0.04 0.24 0.40 0.00 0.04 0.29 0.01 0.15 14 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 -0.01 15 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 -0.02 0.14 -0.07 16 1 0.04 0.34 -0.21 0.07 0.09 0.27 -0.01 -0.06 0.06 17 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 -0.01 18 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 -0.01 0.06 0.06 19 1 0.02 0.11 0.08 -0.10 -0.12 0.27 -0.02 -0.14 -0.07 20 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 -0.02 -0.27 -0.11 21 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 -0.02 0.27 -0.11 22 1 0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 0.21 23 1 -0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 -0.24 31 32 33 A A A Frequencies -- 1155.0851 1169.3511 1191.2106 Red. masses -- 1.2972 1.0812 2.0008 Frc consts -- 1.0197 0.8711 1.6728 IR Inten -- 26.5036 8.3654 110.9575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 2 1 0.22 0.43 -0.14 0.16 0.30 -0.08 -0.05 -0.10 0.04 3 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 4 1 0.22 -0.43 -0.14 0.16 -0.30 -0.08 -0.05 0.10 0.04 5 6 0.02 0.00 0.09 -0.01 0.00 -0.03 0.21 0.00 0.04 6 6 -0.02 -0.04 0.03 0.02 -0.01 0.00 0.05 0.05 -0.03 7 6 -0.02 0.04 0.03 0.02 0.01 0.00 0.05 -0.05 -0.03 8 8 0.02 -0.01 -0.04 -0.01 0.01 0.01 -0.11 0.00 0.02 9 8 0.02 0.01 -0.04 -0.01 -0.01 0.01 -0.11 0.00 0.02 10 6 -0.01 0.02 -0.03 -0.01 0.02 -0.02 0.02 -0.01 0.02 11 1 -0.24 0.02 -0.02 0.15 0.02 0.32 0.00 -0.01 0.09 12 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 0.02 0.01 0.02 13 1 -0.24 -0.02 -0.02 0.15 -0.02 0.32 0.00 0.01 0.09 14 6 0.00 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 15 1 0.00 -0.05 0.04 0.01 0.34 -0.25 0.01 0.04 -0.04 16 1 0.01 0.11 -0.08 -0.01 0.01 0.02 0.00 0.04 -0.04 17 6 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 18 1 0.01 -0.11 -0.08 -0.01 -0.01 0.02 0.00 -0.04 -0.04 19 1 0.00 0.05 0.04 0.01 -0.34 -0.25 0.01 -0.04 -0.04 20 1 0.04 0.23 0.11 -0.07 -0.23 -0.10 -0.07 -0.18 -0.08 21 1 0.04 -0.23 0.11 -0.07 0.23 -0.10 -0.07 0.18 -0.08 22 1 -0.29 0.00 0.12 0.09 0.00 -0.04 -0.49 0.00 0.13 23 1 0.11 0.00 -0.26 -0.04 0.00 0.09 0.36 0.00 -0.62 34 35 36 A A A Frequencies -- 1208.3858 1219.2621 1268.6848 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3821 0.0096 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 2 1 -0.13 -0.21 0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 3 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 4 1 -0.13 0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 5 6 -0.02 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 6 6 0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 7 6 0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 8 8 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 11 1 -0.20 -0.03 0.31 0.00 0.00 0.04 0.34 0.01 0.06 12 6 -0.01 0.02 -0.07 0.00 0.00 0.00 0.04 0.01 0.01 13 1 -0.20 0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 -0.06 14 6 0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 15 1 0.01 -0.02 0.05 -0.01 -0.01 0.01 0.04 -0.39 0.10 16 1 0.02 0.40 -0.34 0.00 0.00 0.01 0.04 0.40 -0.13 17 6 0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 18 1 0.02 -0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 0.13 19 1 0.01 0.02 0.05 0.01 -0.01 -0.01 -0.04 -0.39 -0.10 20 1 -0.06 -0.05 -0.02 0.02 0.07 0.03 -0.05 0.15 0.03 21 1 -0.06 0.05 -0.02 -0.02 0.07 -0.03 0.05 0.15 -0.03 22 1 0.06 0.00 -0.02 0.00 0.69 0.00 0.00 -0.01 0.00 23 1 -0.03 0.00 0.05 0.00 -0.71 0.00 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1289.1730 1303.4494 1326.1216 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0141 0.5972 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 2 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 3 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 4 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 6 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 7 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 8 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 9 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 10 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 11 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 12 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 13 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 14 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 15 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 16 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 17 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 18 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 19 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 20 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 21 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.2088 1348.1803 1372.8847 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3683 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 2 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 3 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 4 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 7 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 8 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 9 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 10 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 11 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 0.47 -0.04 0.00 12 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 13 1 0.34 0.00 0.04 0.14 0.00 0.35 0.47 0.04 0.00 14 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 15 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 16 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.20 17 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 18 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.20 19 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 20 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.19 21 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 22 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 43 44 45 A A A Frequencies -- 1379.6309 1394.4735 1397.2953 Red. masses -- 1.2491 1.4868 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2737 0.2831 1.3806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.07 0.03 -0.04 0.01 0.01 -0.01 2 1 0.00 0.02 0.00 -0.10 -0.26 0.05 0.02 0.02 0.00 3 6 0.00 -0.01 0.00 -0.07 0.03 0.04 0.01 -0.01 -0.01 4 1 0.00 -0.02 0.00 0.10 -0.26 -0.05 0.02 -0.02 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.06 0.02 0.01 0.06 -0.02 0.02 0.03 -0.05 0.00 7 6 0.06 -0.02 0.01 -0.06 -0.02 -0.02 0.03 0.05 0.00 8 8 0.01 -0.02 -0.02 0.02 -0.01 -0.03 0.01 0.00 -0.01 9 8 0.01 0.02 -0.02 -0.02 -0.01 0.03 0.01 0.00 -0.01 10 6 -0.02 0.03 -0.02 -0.07 -0.01 0.06 -0.01 0.00 0.08 11 1 0.03 0.03 0.21 0.12 0.00 -0.19 -0.08 0.01 -0.43 12 6 -0.02 -0.03 -0.02 0.07 -0.01 -0.06 -0.01 0.00 0.08 13 1 0.03 -0.03 0.21 -0.12 0.00 0.19 -0.08 -0.01 -0.43 14 6 0.01 0.06 -0.02 -0.01 0.01 0.01 0.00 -0.06 0.01 15 1 -0.02 -0.20 0.21 0.02 0.08 -0.07 0.03 0.11 -0.15 16 1 -0.01 -0.13 0.10 -0.01 -0.10 0.10 -0.01 0.14 -0.19 17 6 0.01 -0.06 -0.02 0.01 0.01 -0.01 0.00 0.06 0.01 18 1 -0.01 0.13 0.10 0.01 -0.10 -0.10 -0.01 -0.14 -0.19 19 1 -0.02 0.20 0.21 -0.02 0.08 0.07 0.03 -0.11 -0.15 20 1 -0.57 0.06 0.04 0.51 0.13 0.05 -0.42 -0.14 -0.09 21 1 -0.57 -0.06 0.04 -0.51 0.13 -0.05 -0.42 0.14 -0.09 22 1 0.00 0.00 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 23 1 -0.02 0.00 0.03 0.00 0.20 0.00 -0.02 0.00 0.04 46 47 48 A A A Frequencies -- 1410.5430 1458.0917 1523.1328 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5754 9.2595 1.1222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 2 1 0.20 0.42 -0.11 -0.01 -0.02 0.00 0.01 0.01 0.00 3 6 0.08 -0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 4 1 -0.20 0.42 0.11 0.01 -0.02 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 6 6 0.05 -0.04 0.03 0.05 0.02 -0.01 0.00 0.00 0.00 7 6 -0.05 -0.04 -0.03 -0.05 0.02 0.01 0.00 0.00 0.00 8 8 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 10 6 0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 11 1 -0.05 0.05 0.01 0.05 0.00 0.00 0.00 0.01 0.01 12 6 -0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 13 1 0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 14 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 15 1 0.01 0.16 -0.11 0.00 0.01 -0.01 0.32 -0.24 -0.28 16 1 0.01 0.16 -0.11 0.00 0.01 0.00 -0.29 -0.27 -0.32 17 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 18 1 -0.01 0.16 0.11 0.00 0.01 0.00 0.29 -0.27 0.32 19 1 -0.01 0.16 0.11 0.00 0.01 0.01 -0.32 -0.24 0.28 20 1 0.35 0.20 0.07 0.18 -0.08 -0.03 0.01 0.00 0.00 21 1 -0.35 0.20 -0.07 -0.18 -0.08 0.03 -0.01 0.00 0.00 22 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 0.01 0.00 23 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9175 1590.5899 1688.6071 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4811 4.9296 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 2 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 5 6 -0.01 0.00 0.01 -0.07 0.00 0.05 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 7 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 13 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 0.13 14 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 -0.01 0.01 15 1 -0.32 0.24 0.27 0.05 -0.03 -0.04 0.04 0.00 -0.05 16 1 0.29 0.26 0.31 -0.05 -0.05 -0.04 -0.04 -0.01 -0.06 17 6 0.00 0.04 -0.05 0.00 -0.01 0.01 0.00 0.01 0.01 18 1 0.29 -0.26 0.31 -0.05 0.05 -0.04 -0.04 0.01 -0.06 19 1 -0.32 -0.24 0.27 0.05 0.03 -0.04 0.04 0.00 -0.05 20 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 0.03 0.00 21 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.03 0.00 22 1 0.11 0.00 -0.02 0.70 0.00 -0.07 0.00 0.00 0.00 23 1 0.02 0.00 -0.11 0.13 0.00 -0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3999 3066.3906 3068.2784 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8762 6.0788 IR Inten -- 101.8148 16.5026 90.0463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.08 0.00 0.04 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 14 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.40 0.17 0.26 -0.02 -0.01 -0.01 16 1 0.01 0.00 -0.01 -0.40 0.16 0.19 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.40 0.16 -0.19 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.40 0.17 -0.26 -0.02 0.01 -0.01 20 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 21 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.04 0.10 22 1 0.14 0.00 0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 23 1 -0.18 0.00 -0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 55 56 57 A A A Frequencies -- 3073.5008 3076.0717 3087.0996 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7470 33.7145 75.0077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 0.02 0.05 7 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 0.05 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 11 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 0.29 0.01 12 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 13 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 0.01 14 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 0.01 0.01 15 1 0.06 0.03 0.04 0.38 0.16 0.24 -0.09 -0.04 -0.06 16 1 -0.06 0.02 0.03 -0.40 0.16 0.19 0.07 -0.03 -0.04 17 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 -0.01 0.01 18 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 0.07 0.03 -0.04 19 1 -0.06 0.03 -0.04 0.38 -0.16 0.24 -0.09 0.04 -0.06 20 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 0.01 0.24 -0.57 21 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 0.01 -0.24 -0.57 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.14 0.00 -0.03 58 59 60 A A A Frequencies -- 3095.8745 3099.6146 3100.3884 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2346 0.1996 5.4879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 11 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 12 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 13 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 14 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 15 1 0.05 0.02 0.03 0.37 0.17 0.26 -0.09 -0.04 -0.06 16 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 17 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 18 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 19 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 -0.09 0.04 -0.06 20 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 21 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 61 62 63 A A A Frequencies -- 3119.0275 3183.2205 3205.5111 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4636 8.3747 31.6059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 2 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 3 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 4 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 14 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 21 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.212361528.160041667.68931 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01150 1.18099 1.08218 Zero-point vibrational energy 525834.8 (Joules/Mol) 125.67754 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.28 229.79 340.47 360.27 503.51 (Kelvin) 527.84 571.60 703.73 840.88 893.64 919.17 1031.64 1070.44 1141.61 1147.24 1198.17 1201.73 1252.18 1370.31 1384.87 1387.16 1420.92 1438.05 1474.99 1481.66 1513.81 1534.69 1571.99 1607.83 1637.55 1661.91 1682.43 1713.88 1738.60 1754.24 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.39 2029.45 2097.87 2191.45 2217.03 2288.50 2429.53 4291.00 4411.85 4414.56 4422.08 4425.78 4441.64 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167559 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.785 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.602 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.553 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.847820D-77 -77.071697 -177.464140 Total V=0 0.112324D+16 15.050472 34.654993 Vib (Bot) 0.212465D-90 -90.672712 -208.781635 Vib (Bot) 1 0.187382D+01 0.272729 0.627982 Vib (Bot) 2 0.126595D+01 0.102415 0.235819 Vib (Bot) 3 0.829872D+00 -0.080989 -0.186484 Vib (Bot) 4 0.779301D+00 -0.108295 -0.249357 Vib (Bot) 5 0.527223D+00 -0.278006 -0.640132 Vib (Bot) 6 0.497315D+00 -0.303368 -0.698532 Vib (Bot) 7 0.449533D+00 -0.347238 -0.799545 Vib (Bot) 8 0.339249D+00 -0.469481 -1.081020 Vib (Bot) 9 0.259570D+00 -0.585745 -1.348727 Vib (V=0) 0.281486D+02 1.449457 3.337498 Vib (V=0) 1 0.243939D+01 0.387281 0.891746 Vib (V=0) 2 0.186111D+01 0.269772 0.621172 Vib (V=0) 3 0.146886D+01 0.166980 0.384486 Vib (V=0) 4 0.142591D+01 0.154092 0.354811 Vib (V=0) 5 0.122661D+01 0.088707 0.204255 Vib (V=0) 6 0.120521D+01 0.081063 0.186654 Vib (V=0) 7 0.117237D+01 0.069064 0.159027 Vib (V=0) 8 0.110423D+01 0.043058 0.099145 Vib (V=0) 9 0.106336D+01 0.026681 0.061436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733436 13.201724 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069465 -0.000046281 0.000038365 2 1 -0.000000662 -0.000008767 -0.000004610 3 6 -0.000069368 0.000046262 0.000038282 4 1 -0.000000597 0.000008790 -0.000004357 5 6 -0.000227497 0.000000491 0.000206239 6 6 -0.000054549 -0.000087992 -0.000019591 7 6 -0.000052367 0.000087541 -0.000020549 8 8 0.000073636 -0.000088769 -0.000083701 9 8 0.000073060 0.000089124 -0.000081381 10 6 0.000072010 0.000032961 -0.000026191 11 1 -0.000000275 0.000013215 0.000003594 12 6 0.000071121 -0.000032584 -0.000027194 13 1 -0.000000176 -0.000013220 0.000003826 14 6 0.000002524 -0.000059435 0.000022591 15 1 -0.000010217 0.000010660 0.000020189 16 1 0.000043310 0.000008664 -0.000010172 17 6 0.000002796 0.000059416 0.000021596 18 1 0.000043237 -0.000008720 -0.000009835 19 1 -0.000010300 -0.000010742 0.000020364 20 1 -0.000019688 -0.000014234 0.000027286 21 1 -0.000019184 0.000013752 0.000027485 22 1 0.000059315 0.000000236 -0.000115751 23 1 0.000093336 -0.000000367 -0.000026484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227497 RMS 0.000057743 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109419 RMS 0.000024717 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 --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09558 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26824 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32072 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049844 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R4 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R5 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R6 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R7 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R8 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R9 2.07299 -0.00008 0.00000 -0.00037 -0.00037 2.07262 R10 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R11 2.69873 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R12 2.93124 0.00005 0.00000 0.00021 0.00021 2.93146 R13 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R14 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R15 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R16 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R17 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R18 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R19 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R20 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R21 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R22 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R23 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R24 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R25 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 A1 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A4 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A5 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A6 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A7 1.89052 0.00000 0.00000 -0.00025 -0.00025 1.89027 A8 1.92852 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A9 1.90358 -0.00001 0.00000 -0.00017 -0.00016 1.90341 A10 1.92853 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A11 1.90357 -0.00001 0.00000 -0.00015 -0.00015 1.90341 A12 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 A13 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A14 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A15 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A16 1.98785 0.00001 0.00000 0.00040 0.00040 1.98825 A17 1.86950 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A18 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A19 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A20 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A21 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A22 1.98787 0.00001 0.00000 0.00038 0.00038 1.98825 A23 1.86950 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A24 1.91031 0.00001 0.00000 -0.00002 -0.00002 1.91030 A25 1.90428 -0.00002 0.00000 -0.00027 -0.00027 1.90401 A26 1.90428 -0.00002 0.00000 -0.00027 -0.00027 1.90401 A27 1.85621 0.00000 0.00000 -0.00011 -0.00011 1.85611 A28 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A29 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A30 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A31 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A32 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A33 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A34 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A35 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A36 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A37 1.89967 0.00004 0.00000 0.00028 0.00028 1.89995 A38 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A39 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A40 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A41 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A42 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A43 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A44 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A45 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A46 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A47 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A48 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A49 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A50 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D3 3.12612 0.00000 0.00000 0.00017 0.00017 3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.12766 0.00002 0.00000 0.00042 0.00042 -2.12724 D6 -0.02378 0.00000 0.00000 0.00030 0.00030 -0.02348 D7 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D8 1.02903 0.00002 0.00000 0.00024 0.00024 1.02928 D9 3.13292 0.00000 0.00000 0.00012 0.00012 3.13305 D10 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D11 -1.02904 -0.00002 0.00000 -0.00024 -0.00024 -1.02928 D12 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D13 1.00824 0.00001 0.00000 0.00002 0.00002 1.00827 D14 2.12765 -0.00002 0.00000 -0.00041 -0.00041 2.12724 D15 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D16 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D17 0.33360 -0.00001 0.00000 0.00210 0.00210 0.33571 D18 -1.78116 0.00004 0.00000 0.00254 0.00254 -1.77862 D19 2.40336 -0.00002 0.00000 0.00168 0.00168 2.40504 D20 -0.33363 0.00001 0.00000 -0.00208 -0.00208 -0.33571 D21 1.78113 -0.00004 0.00000 -0.00251 -0.00251 1.77862 D22 -2.40339 0.00002 0.00000 -0.00165 -0.00165 -2.40504 D23 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D24 2.14030 0.00001 0.00000 0.00042 0.00042 2.14072 D25 -2.02125 0.00001 0.00000 0.00027 0.00027 -2.02097 D26 -2.14036 -0.00001 0.00000 -0.00036 -0.00036 -2.14072 D27 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D28 2.12162 0.00000 0.00000 -0.00013 -0.00013 2.12149 D29 2.02118 -0.00001 0.00000 -0.00020 -0.00020 2.02097 D30 -2.12167 0.00000 0.00000 0.00018 0.00018 -2.12149 D31 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D32 -0.19972 0.00000 0.00000 -0.00129 -0.00129 -0.20101 D33 1.89041 -0.00001 0.00000 -0.00123 -0.00123 1.88918 D34 -2.27797 0.00000 0.00000 -0.00115 -0.00115 -2.27911 D35 -0.97519 0.00000 0.00000 -0.00016 -0.00016 -0.97534 D36 -3.11038 0.00000 0.00000 -0.00010 -0.00010 -3.11048 D37 1.05299 -0.00001 0.00000 -0.00010 -0.00010 1.05290 D38 -3.01928 -0.00002 0.00000 -0.00031 -0.00031 -3.01958 D39 1.12871 -0.00001 0.00000 -0.00025 -0.00025 1.12847 D40 -0.99110 -0.00002 0.00000 -0.00025 -0.00025 -0.99134 D41 1.17199 -0.00001 0.00000 -0.00032 -0.00032 1.17167 D42 -0.96320 0.00000 0.00000 -0.00026 -0.00026 -0.96346 D43 -3.08301 -0.00001 0.00000 -0.00026 -0.00026 -3.08327 D44 0.19978 0.00000 0.00000 0.00123 0.00123 0.20101 D45 -1.89036 0.00001 0.00000 0.00118 0.00118 -1.88918 D46 2.27803 0.00000 0.00000 0.00109 0.00109 2.27911 D47 0.97521 0.00000 0.00000 0.00013 0.00013 0.97534 D48 3.11040 0.00000 0.00000 0.00008 0.00008 3.11048 D49 -1.05297 0.00001 0.00000 0.00007 0.00007 -1.05290 D50 3.01931 0.00002 0.00000 0.00027 0.00027 3.01958 D51 -1.12868 0.00001 0.00000 0.00022 0.00022 -1.12847 D52 0.99113 0.00002 0.00000 0.00022 0.00022 0.99134 D53 -1.17196 0.00001 0.00000 0.00029 0.00029 -1.17167 D54 0.96323 0.00000 0.00000 0.00023 0.00023 0.96346 D55 3.08304 0.00001 0.00000 0.00023 0.00023 3.08327 D56 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D57 3.08730 0.00001 0.00000 0.00024 0.00024 3.08754 D58 -1.16424 0.00000 0.00000 -0.00014 -0.00014 -1.16438 D59 -1.05257 -0.00001 0.00000 0.00001 0.00001 -1.05257 D60 1.07839 0.00001 0.00000 0.00023 0.00023 1.07862 D61 3.11003 -0.00001 0.00000 -0.00015 -0.00015 3.10988 D62 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D63 -1.03274 0.00000 0.00000 0.00018 0.00018 -1.03256 D64 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D65 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D66 -3.08730 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D67 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D68 -3.11003 0.00001 0.00000 0.00015 0.00015 -3.10988 D69 -1.07839 -0.00001 0.00000 -0.00022 -0.00022 -1.07862 D70 1.05257 0.00001 0.00000 -0.00001 -0.00001 1.05257 D71 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D72 1.03274 0.00000 0.00000 -0.00018 -0.00018 1.03256 D73 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10576 0.00000 0.00000 -0.00004 -0.00004 -2.10580 D76 2.09986 0.00001 0.00000 0.00012 0.00012 2.09998 D77 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D78 2.07756 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 2.10576 0.00000 0.00000 0.00004 0.00004 2.10580 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07756 0.00001 0.00000 0.00016 0.00016 -2.07740 Item Value Threshold Converged? 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IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 32 minutes 7.3 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 14 23:05:10 2017.