Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039956/Gau-37708.inp" -scrdir="/home/scan-user-1/run/10039956/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 37709. 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 2-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.415288.cx1/rwf ---------------------------------------------------------------------- # opt=modredundant freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=120,19=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=101,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=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=101,11=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.05573 0.63692 -0.74023 C 1.22428 1.36551 0.05431 C 1.09838 -1.36858 0.18584 C 1.9968 -0.79869 -0.66824 H 2.63511 1.0912 -1.53837 C -0.65646 0.6318 -1.04476 H -0.25985 1.35418 -1.72673 C -0.66867 -0.73623 -0.96207 H -0.3401 -1.5336 -1.59882 H 0.88911 -2.43923 0.15928 H 1.09033 2.43704 -0.09506 C 0.68198 -0.68466 1.46197 H -0.32671 -1.02857 1.76731 H 1.37092 -1.03051 2.26227 C 0.72524 0.8525 1.37707 H -0.27396 1.28164 1.59695 H 1.4003 1.24787 2.16592 C -2.39578 0.04978 0.34604 H -2.28491 0.10993 1.43596 O -1.72998 -1.15322 -0.12513 O -1.69218 1.17226 -0.25533 H -3.42651 0.0457 -0.03282 H 2.53457 -1.37795 -1.41178 Add virtual bond connecting atoms C6 and C2 Dist= 4.34D+00. Add virtual bond connecting atoms H7 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms C8 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H9 and C3 Dist= 4.34D+00. Add virtual bond connecting atoms H9 and H10 Dist= 4.40D+00. The following ModRedundant input section has been read: B 3 8 F B 2 6 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3614 estimate D2E/DX2 ! ! R2 R(1,4) 1.4386 estimate D2E/DX2 ! ! R3 R(1,5) 1.0859 estimate D2E/DX2 ! ! R4 R(2,6) 2.2986 Frozen ! ! R5 R(2,7) 2.3184 estimate D2E/DX2 ! ! R6 R(2,11) 1.0902 estimate D2E/DX2 ! ! R7 R(2,15) 1.504 estimate D2E/DX2 ! ! R8 R(3,4) 1.3643 estimate D2E/DX2 ! ! R9 R(3,8) 2.2 Frozen ! ! R10 R(3,9) 2.2981 estimate D2E/DX2 ! ! R11 R(3,10) 1.0912 estimate D2E/DX2 ! ! R12 R(3,12) 1.5065 estimate D2E/DX2 ! ! R13 R(4,23) 1.0852 estimate D2E/DX2 ! ! R14 R(6,7) 1.0697 estimate D2E/DX2 ! ! R15 R(6,8) 1.3706 estimate D2E/DX2 ! ! R16 R(6,21) 1.41 estimate D2E/DX2 ! ! R17 R(8,9) 1.072 estimate D2E/DX2 ! ! R18 R(8,20) 1.4145 estimate D2E/DX2 ! ! R19 R(9,10) 2.3285 estimate D2E/DX2 ! ! R20 R(12,13) 1.1086 estimate D2E/DX2 ! ! R21 R(12,14) 1.1112 estimate D2E/DX2 ! ! R22 R(12,15) 1.5401 estimate D2E/DX2 ! ! R23 R(15,16) 1.1095 estimate D2E/DX2 ! ! R24 R(15,17) 1.111 estimate D2E/DX2 ! ! R25 R(18,19) 1.0972 estimate D2E/DX2 ! ! R26 R(18,20) 1.4534 estimate D2E/DX2 ! ! R27 R(18,21) 1.4549 estimate D2E/DX2 ! ! R28 R(18,22) 1.0982 estimate D2E/DX2 ! ! A1 A(2,1,4) 118.6741 estimate D2E/DX2 ! ! A2 A(2,1,5) 122.0688 estimate D2E/DX2 ! ! A3 A(4,1,5) 118.4333 estimate D2E/DX2 ! ! A4 A(1,2,6) 92.8562 estimate D2E/DX2 ! ! A5 A(1,2,7) 86.5604 estimate D2E/DX2 ! ! A6 A(1,2,11) 121.4065 estimate D2E/DX2 ! ! A7 A(1,2,15) 122.2352 estimate D2E/DX2 ! ! A8 A(6,2,11) 98.4935 estimate D2E/DX2 ! ! A9 A(6,2,15) 92.3017 estimate D2E/DX2 ! ! A10 A(7,2,11) 79.6818 estimate D2E/DX2 ! ! A11 A(7,2,15) 117.4895 estimate D2E/DX2 ! ! A12 A(11,2,15) 114.5202 estimate D2E/DX2 ! ! A13 A(4,3,8) 94.7162 estimate D2E/DX2 ! ! A14 A(4,3,9) 87.4805 estimate D2E/DX2 ! ! A15 A(4,3,10) 121.3913 estimate D2E/DX2 ! ! A16 A(4,3,12) 121.5101 estimate D2E/DX2 ! ! A17 A(8,3,10) 96.6199 estimate D2E/DX2 ! ! A18 A(8,3,12) 95.1344 estimate D2E/DX2 ! ! A19 A(9,3,12) 121.158 estimate D2E/DX2 ! ! A20 A(10,3,12) 114.3943 estimate D2E/DX2 ! ! A21 A(1,4,3) 118.3683 estimate D2E/DX2 ! ! A22 A(1,4,23) 118.5605 estimate D2E/DX2 ! ! A23 A(3,4,23) 122.1607 estimate D2E/DX2 ! ! A24 A(2,6,8) 107.2802 estimate D2E/DX2 ! ! A25 A(2,6,21) 102.1794 estimate D2E/DX2 ! ! A26 A(7,6,8) 135.7115 estimate D2E/DX2 ! ! A27 A(7,6,21) 111.7441 estimate D2E/DX2 ! ! A28 A(8,6,21) 110.0155 estimate D2E/DX2 ! ! A29 A(3,8,6) 108.133 estimate D2E/DX2 ! ! A30 A(3,8,20) 102.0751 estimate D2E/DX2 ! ! A31 A(6,8,9) 134.7373 estimate D2E/DX2 ! ! A32 A(6,8,20) 109.6722 estimate D2E/DX2 ! ! A33 A(9,8,20) 111.2323 estimate D2E/DX2 ! ! A34 A(8,9,10) 90.1503 estimate D2E/DX2 ! ! A35 A(3,12,13) 110.1182 estimate D2E/DX2 ! ! A36 A(3,12,14) 107.3025 estimate D2E/DX2 ! ! A37 A(3,12,15) 113.4932 estimate D2E/DX2 ! ! A38 A(13,12,14) 105.6169 estimate D2E/DX2 ! ! A39 A(13,12,15) 110.5101 estimate D2E/DX2 ! ! A40 A(14,12,15) 109.4473 estimate D2E/DX2 ! ! A41 A(2,15,12) 113.469 estimate D2E/DX2 ! ! A42 A(2,15,16) 109.9504 estimate D2E/DX2 ! ! A43 A(2,15,17) 107.5469 estimate D2E/DX2 ! ! A44 A(12,15,16) 110.4775 estimate D2E/DX2 ! ! A45 A(12,15,17) 109.4583 estimate D2E/DX2 ! ! A46 A(16,15,17) 105.5958 estimate D2E/DX2 ! ! A47 A(19,18,20) 108.7303 estimate D2E/DX2 ! ! A48 A(19,18,21) 108.629 estimate D2E/DX2 ! ! A49 A(19,18,22) 115.9602 estimate D2E/DX2 ! ! A50 A(20,18,21) 106.4426 estimate D2E/DX2 ! ! A51 A(20,18,22) 108.3638 estimate D2E/DX2 ! ! A52 A(21,18,22) 108.3117 estimate D2E/DX2 ! ! A53 A(8,20,18) 106.949 estimate D2E/DX2 ! ! A54 A(6,21,18) 106.9142 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -66.3129 estimate D2E/DX2 ! ! D2 D(4,1,2,7) -92.3643 estimate D2E/DX2 ! ! D3 D(4,1,2,11) -168.0679 estimate D2E/DX2 ! ! D4 D(4,1,2,15) 28.2182 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 103.1259 estimate D2E/DX2 ! ! D6 D(5,1,2,7) 77.0745 estimate D2E/DX2 ! ! D7 D(5,1,2,11) 1.3709 estimate D2E/DX2 ! ! D8 D(5,1,2,15) -162.343 estimate D2E/DX2 ! ! D9 D(2,1,4,3) 0.6441 estimate D2E/DX2 ! ! D10 D(2,1,4,23) 169.9649 estimate D2E/DX2 ! ! D11 D(5,1,4,3) -169.1827 estimate D2E/DX2 ! ! D12 D(5,1,4,23) 0.1381 estimate D2E/DX2 ! ! D13 D(1,2,6,8) 57.7905 estimate D2E/DX2 ! ! D14 D(1,2,6,21) 173.5026 estimate D2E/DX2 ! ! D15 D(11,2,6,8) -179.8662 estimate D2E/DX2 ! ! D16 D(11,2,6,21) -64.1541 estimate D2E/DX2 ! ! D17 D(15,2,6,8) -64.6549 estimate D2E/DX2 ! ! D18 D(15,2,6,21) 51.0572 estimate D2E/DX2 ! ! D19 D(1,2,15,12) -26.0202 estimate D2E/DX2 ! ! D20 D(1,2,15,16) -150.3072 estimate D2E/DX2 ! ! D21 D(1,2,15,17) 95.1893 estimate D2E/DX2 ! ! D22 D(6,2,15,12) 68.8158 estimate D2E/DX2 ! ! D23 D(6,2,15,16) -55.4712 estimate D2E/DX2 ! ! D24 D(6,2,15,17) -169.9747 estimate D2E/DX2 ! ! D25 D(7,2,15,12) 78.3485 estimate D2E/DX2 ! ! D26 D(7,2,15,16) -45.9385 estimate D2E/DX2 ! ! D27 D(7,2,15,17) -160.4419 estimate D2E/DX2 ! ! D28 D(11,2,15,12) 169.2323 estimate D2E/DX2 ! ! D29 D(11,2,15,16) 44.9453 estimate D2E/DX2 ! ! D30 D(11,2,15,17) -69.5581 estimate D2E/DX2 ! ! D31 D(8,3,4,1) 68.6611 estimate D2E/DX2 ! ! D32 D(8,3,4,23) -100.2541 estimate D2E/DX2 ! ! D33 D(9,3,4,1) 95.1775 estimate D2E/DX2 ! ! D34 D(9,3,4,23) -73.7378 estimate D2E/DX2 ! ! D35 D(10,3,4,1) 169.3717 estimate D2E/DX2 ! ! D36 D(10,3,4,23) 0.4565 estimate D2E/DX2 ! ! D37 D(12,3,4,1) -30.3081 estimate D2E/DX2 ! ! D38 D(12,3,4,23) 160.7766 estimate D2E/DX2 ! ! D39 D(4,3,8,6) -59.1163 estimate D2E/DX2 ! ! D40 D(4,3,8,20) -174.7302 estimate D2E/DX2 ! ! D41 D(10,3,8,6) 178.4902 estimate D2E/DX2 ! ! D42 D(10,3,8,20) 62.8763 estimate D2E/DX2 ! ! D43 D(12,3,8,6) 63.1565 estimate D2E/DX2 ! ! D44 D(12,3,8,20) -52.4574 estimate D2E/DX2 ! ! D45 D(4,3,12,13) 154.3111 estimate D2E/DX2 ! ! D46 D(4,3,12,14) -91.2075 estimate D2E/DX2 ! ! D47 D(4,3,12,15) 29.8331 estimate D2E/DX2 ! ! D48 D(8,3,12,13) 55.5733 estimate D2E/DX2 ! ! D49 D(8,3,12,14) 170.0546 estimate D2E/DX2 ! ! D50 D(8,3,12,15) -68.9048 estimate D2E/DX2 ! ! D51 D(9,3,12,13) 46.2276 estimate D2E/DX2 ! ! D52 D(9,3,12,14) 160.709 estimate D2E/DX2 ! ! D53 D(9,3,12,15) -78.2504 estimate D2E/DX2 ! ! D54 D(10,3,12,13) -44.089 estimate D2E/DX2 ! ! D55 D(10,3,12,14) 70.3923 estimate D2E/DX2 ! ! D56 D(10,3,12,15) -168.5671 estimate D2E/DX2 ! ! D57 D(2,6,8,3) 0.6585 estimate D2E/DX2 ! ! D58 D(2,6,8,9) -95.2078 estimate D2E/DX2 ! ! D59 D(2,6,8,20) 111.1978 estimate D2E/DX2 ! ! D60 D(7,6,8,3) 90.5327 estimate D2E/DX2 ! ! D61 D(7,6,8,9) -5.3337 estimate D2E/DX2 ! ! D62 D(7,6,8,20) -158.9281 estimate D2E/DX2 ! ! D63 D(21,6,8,3) -109.7352 estimate D2E/DX2 ! ! D64 D(21,6,8,9) 154.3985 estimate D2E/DX2 ! ! D65 D(21,6,8,20) 0.804 estimate D2E/DX2 ! ! D66 D(2,6,21,18) -114.1728 estimate D2E/DX2 ! ! D67 D(7,6,21,18) 164.4382 estimate D2E/DX2 ! ! D68 D(8,6,21,18) -0.4669 estimate D2E/DX2 ! ! D69 D(6,8,9,10) 126.9715 estimate D2E/DX2 ! ! D70 D(10,8,9,3) -19.9484 estimate D2E/DX2 ! ! D71 D(20,8,9,10) -79.7249 estimate D2E/DX2 ! ! D72 D(3,8,20,18) 113.6819 estimate D2E/DX2 ! ! D73 D(6,8,20,18) -0.8042 estimate D2E/DX2 ! ! D74 D(9,8,20,18) -160.9937 estimate D2E/DX2 ! ! D75 D(3,12,15,2) -2.1852 estimate D2E/DX2 ! ! D76 D(3,12,15,16) 121.8155 estimate D2E/DX2 ! ! D77 D(3,12,15,17) -122.3162 estimate D2E/DX2 ! ! D78 D(13,12,15,2) -126.4512 estimate D2E/DX2 ! ! D79 D(13,12,15,16) -2.4504 estimate D2E/DX2 ! ! D80 D(13,12,15,17) 113.4178 estimate D2E/DX2 ! ! D81 D(14,12,15,2) 117.6427 estimate D2E/DX2 ! ! D82 D(14,12,15,16) -118.3566 estimate D2E/DX2 ! ! D83 D(14,12,15,17) -2.4883 estimate D2E/DX2 ! ! D84 D(19,18,20,8) -116.3568 estimate D2E/DX2 ! ! D85 D(21,18,20,8) 0.4994 estimate D2E/DX2 ! ! D86 D(22,18,20,8) 116.8031 estimate D2E/DX2 ! ! D87 D(19,18,21,6) 116.8895 estimate D2E/DX2 ! ! D88 D(20,18,21,6) -0.0343 estimate D2E/DX2 ! ! D89 D(22,18,21,6) -116.3728 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 2.055734 0.636915 -0.740230 2 6 0 1.224281 1.365505 0.054307 3 6 0 1.098375 -1.368580 0.185835 4 6 0 1.996796 -0.798691 -0.668241 5 1 0 2.635105 1.091205 -1.538374 6 6 0 -0.656464 0.631800 -1.044757 7 1 0 -0.259849 1.354180 -1.726727 8 6 0 -0.668672 -0.736227 -0.962066 9 1 0 -0.340095 -1.533601 -1.598815 10 1 0 0.889106 -2.439230 0.159280 11 1 0 1.090332 2.437043 -0.095063 12 6 0 0.681982 -0.684660 1.461971 13 1 0 -0.326711 -1.028574 1.767309 14 1 0 1.370918 -1.030514 2.262272 15 6 0 0.725241 0.852496 1.377072 16 1 0 -0.273957 1.281639 1.596953 17 1 0 1.400295 1.247873 2.165924 18 6 0 -2.395779 0.049775 0.346035 19 1 0 -2.284914 0.109926 1.435964 20 8 0 -1.729978 -1.153218 -0.125133 21 8 0 -1.692179 1.172256 -0.255325 22 1 0 -3.426505 0.045698 -0.032818 23 1 0 2.534565 -1.377946 -1.411784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361413 0.000000 3 C 2.407518 2.740141 0.000000 4 C 1.438618 2.408859 1.364324 0.000000 5 H 1.085856 2.145297 3.374163 2.176299 0.000000 6 C 2.729245 2.298579 2.931780 3.037739 3.359931 7 H 2.617168 2.318373 3.593896 3.293584 2.912970 8 C 3.058941 3.005589 2.200000 2.682341 3.819238 9 H 3.344892 3.685770 2.298130 2.620519 3.968006 10 H 3.410690 3.820912 1.091233 2.145492 4.288882 11 H 2.142126 1.090159 3.815984 3.408839 2.506142 12 C 2.912635 2.545345 1.506537 2.505901 3.996305 13 H 3.838965 3.327396 2.155814 3.373935 4.918674 14 H 3.502044 3.261521 2.121358 3.005557 4.532634 15 C 2.509911 1.503970 2.547833 2.920030 3.493478 16 H 3.362373 2.152094 3.301244 3.822983 4.281259 17 H 3.041151 2.122203 3.295108 3.546368 3.907829 18 C 4.619597 3.862782 3.774455 4.587305 5.472236 19 H 4.884134 3.974909 3.898134 4.856573 5.832339 20 O 4.232557 3.886362 2.853535 3.782790 5.107703 21 O 3.816880 2.939210 3.799692 4.202817 4.514219 22 H 5.559219 4.835214 4.745791 5.525301 6.332685 23 H 2.177138 3.375321 2.148282 1.085167 2.474437 6 7 8 9 10 6 C 0.000000 7 H 1.069682 0.000000 8 C 1.370578 2.263105 0.000000 9 H 2.257439 2.891726 1.072016 0.000000 10 H 3.642762 4.389428 2.565991 2.328518 0.000000 11 H 2.685539 2.378636 3.730339 4.480335 4.887046 12 C 3.131803 3.900219 2.775406 3.336728 2.195090 13 H 3.282270 4.229690 2.766205 3.403825 2.460471 14 H 4.220190 4.925269 3.826603 4.253076 2.576664 15 C 2.796975 3.294792 3.152555 3.960341 3.513592 16 H 2.747223 3.324501 3.282706 4.259446 4.155055 17 H 3.862418 4.233215 4.242829 4.993878 4.228790 18 C 2.301798 3.249617 2.304740 3.242739 4.125590 19 H 3.013002 3.956219 3.013098 3.961488 4.266441 20 O 2.276934 3.318648 1.414464 2.061117 2.931607 21 O 1.409965 2.061477 2.278016 3.309797 4.458448 22 H 3.006770 3.822193 3.013395 3.804268 4.983600 23 H 3.788991 3.920772 3.297693 2.884940 2.510399 11 12 13 14 15 11 H 0.000000 12 C 3.512283 0.000000 13 H 4.181739 1.108589 0.000000 14 H 4.202346 1.111184 1.768315 0.000000 15 C 2.193459 1.540106 2.190277 2.178579 0.000000 16 H 2.461536 2.190518 2.317086 2.914501 1.109463 17 H 2.573376 2.178579 2.885074 2.280612 1.110994 18 C 4.248127 3.355193 2.732014 4.361994 3.383514 19 H 4.376277 3.071566 2.289221 3.917716 3.100953 20 O 4.565635 2.925064 2.359244 3.915395 3.508220 21 O 3.060676 3.468989 3.286214 4.535753 2.934431 22 H 5.111186 4.432548 3.742090 5.425950 4.458218 23 H 4.286456 3.488721 4.291339 3.869557 4.003279 16 17 18 19 20 16 H 0.000000 17 H 1.768612 0.000000 18 C 2.753981 4.376941 0.000000 19 H 2.332976 3.925370 1.097203 0.000000 20 O 3.318751 4.562104 1.453438 2.083389 0.000000 21 O 2.335434 3.928302 1.454871 2.083348 2.329422 22 H 3.757960 5.438537 1.098154 1.861364 2.079453 23 H 4.900376 4.580555 5.425551 5.792306 4.460079 21 22 23 21 O 0.000000 22 H 2.080031 0.000000 23 H 5.070137 6.281932 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 -2.055734 -0.636915 -0.740230 2 6 0 -1.224281 -1.365505 0.054307 3 6 0 -1.098375 1.368580 0.185835 4 6 0 -1.996796 0.798691 -0.668241 5 1 0 -2.635105 -1.091205 -1.538374 6 6 0 0.656464 -0.631800 -1.044757 7 1 0 0.259849 -1.354180 -1.726727 8 6 0 0.668672 0.736227 -0.962066 9 1 0 0.340095 1.533601 -1.598815 10 1 0 -0.889106 2.439230 0.159280 11 1 0 -1.090332 -2.437043 -0.095063 12 6 0 -0.681982 0.684660 1.461971 13 1 0 0.326711 1.028574 1.767309 14 1 0 -1.370918 1.030514 2.262272 15 6 0 -0.725241 -0.852496 1.377072 16 1 0 0.273957 -1.281639 1.596953 17 1 0 -1.400295 -1.247873 2.165924 18 6 0 2.395779 -0.049775 0.346035 19 1 0 2.284914 -0.109926 1.435964 20 8 0 1.729978 1.153218 -0.125133 21 8 0 1.692179 -1.172256 -0.255325 22 1 0 3.426505 -0.045698 -0.032818 23 1 0 -2.534565 1.377946 -1.411784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8980890 1.0796557 1.0030892 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.884774251211 -1.203595080669 -1.398832274937 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.884774251211 -1.203595080669 -1.398832274937 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.884774251211 -1.203595080669 -1.398832274937 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.884774251211 -1.203595080669 -1.398832274937 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.313555723707 -2.580430569494 0.102625057508 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.313555723707 -2.580430569494 0.102625057508 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.313555723707 -2.580430569494 0.102625057508 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.313555723707 -2.580430569494 0.102625057508 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.075628109653 2.586241315793 0.351176956314 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.075628109653 2.586241315793 0.351176956314 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.075628109653 2.586241315793 0.351176956314 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.075628109653 2.586241315793 0.351176956314 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.773397700737 1.509307099328 -1.262792780356 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.773397700737 1.509307099328 -1.262792780356 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.773397700737 1.509307099328 -1.262792780356 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.773397700737 1.509307099328 -1.262792780356 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.979626729932 -2.062078817374 -2.907105849543 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.979626729932 -2.062078817374 -2.907105849543 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 -4.979626729932 -2.062078817374 -2.907105849543 0.1100000000D+01 0.1000000000D+01 Atom C6 Shell 20 S 6 bf 66 - 66 1.240537186492 -1.193928889022 -1.974304905006 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 21 SP 3 bf 67 - 70 1.240537186492 -1.193928889022 -1.974304905006 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 22 SP 1 bf 71 - 74 1.240537186492 -1.193928889022 -1.974304905006 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 23 D 1 bf 75 - 80 1.240537186492 -1.193928889022 -1.974304905006 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 81 - 81 0.491043520880 -2.559029288355 -3.263041435850 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 25 S 1 bf 82 - 82 0.491043520880 -2.559029288355 -3.263041435850 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 26 P 1 bf 83 - 85 0.491043520880 -2.559029288355 -3.263041435850 0.1100000000D+01 0.1000000000D+01 Atom C8 Shell 27 S 6 bf 86 - 86 1.263606840818 1.391267484462 -1.818041561351 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 28 SP 3 bf 87 - 90 1.263606840818 1.391267484462 -1.818041561351 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 29 SP 1 bf 91 - 94 1.263606840818 1.391267484462 -1.818041561351 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 30 D 1 bf 95 - 100 1.263606840818 1.391267484462 -1.818041561351 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 0.642686225966 2.898085940570 -3.021322786740 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 0.642686225966 2.898085940570 -3.021322786740 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 0.642686225966 2.898085940570 -3.021322786740 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 -1.680167107269 4.609476618676 0.300995278855 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 -1.680167107269 4.609476618676 0.300995278855 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 -1.680167107269 4.609476618676 0.300995278855 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 -2.060428702135 -4.605343918499 -0.179643334961 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 -2.060428702135 -4.605343918499 -0.179643334961 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 -2.060428702135 -4.605343918499 -0.179643334961 0.1100000000D+01 0.1000000000D+01 Atom C12 Shell 40 S 6 bf 116 - 116 -1.288759314859 1.293819856216 2.762724504630 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 41 SP 3 bf 117 - 120 -1.288759314859 1.293819856216 2.762724504630 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 42 SP 1 bf 121 - 124 -1.288759314859 1.293819856216 2.762724504630 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 43 D 1 bf 125 - 130 -1.288759314859 1.293819856216 2.762724504630 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 44 S 3 bf 131 - 131 0.617394176554 1.943723219661 3.339729702593 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 45 S 1 bf 132 - 132 0.617394176554 1.943723219661 3.339729702593 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 46 P 1 bf 133 - 135 0.617394176554 1.943723219661 3.339729702593 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 47 S 3 bf 136 - 136 -2.590659708864 1.947389136587 4.275074218505 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 48 S 1 bf 137 - 137 -2.590659708864 1.947389136587 4.275074218505 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 49 P 1 bf 138 - 140 -2.590659708864 1.947389136587 4.275074218505 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 50 S 6 bf 141 - 141 -1.370506840216 -1.610984011173 2.602288645674 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 51 SP 3 bf 142 - 145 -1.370506840216 -1.610984011173 2.602288645674 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 52 SP 1 bf 146 - 149 -1.370506840216 -1.610984011173 2.602288645674 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 53 D 1 bf 150 - 155 -1.370506840216 -1.610984011173 2.602288645674 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 54 S 3 bf 156 - 156 0.517703770677 -2.421946663688 3.017803517499 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 55 S 1 bf 157 - 157 0.517703770677 -2.421946663688 3.017803517499 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 56 P 1 bf 158 - 160 0.517703770677 -2.421946663688 3.017803517499 0.1100000000D+01 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 161 - 161 -2.646173989777 -2.358138320766 4.093002885053 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 162 - 162 -2.646173989777 -2.358138320766 4.093002885053 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 59 P 1 bf 163 - 165 -2.646173989777 -2.358138320766 4.093002885053 0.1100000000D+01 0.1000000000D+01 Atom C18 Shell 60 S 6 bf 166 - 166 4.527366143278 -0.094060881031 0.653911082802 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 61 SP 3 bf 167 - 170 4.527366143278 -0.094060881031 0.653911082802 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 62 SP 1 bf 171 - 174 4.527366143278 -0.094060881031 0.653911082802 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 63 D 1 bf 175 - 180 4.527366143278 -0.094060881031 0.653911082802 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 4.317861660933 -0.207729807562 2.713578397092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 4.317861660933 -0.207729807562 2.713578397092 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 4.317861660933 -0.207729807562 2.713578397092 0.1100000000D+01 0.1000000000D+01 Atom O20 Shell 67 S 6 bf 186 - 186 3.269184486726 2.179266369223 -0.236467399777 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 68 SP 3 bf 187 - 190 3.269184486726 2.179266369223 -0.236467399777 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 69 SP 1 bf 191 - 194 3.269184486726 2.179266369223 -0.236467399777 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 70 D 1 bf 195 - 200 3.269184486726 2.179266369223 -0.236467399777 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 71 S 6 bf 201 - 201 3.197754936532 -2.215242623302 -0.482494624470 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 72 SP 3 bf 202 - 205 3.197754936532 -2.215242623302 -0.482494624470 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 73 SP 1 bf 206 - 209 3.197754936532 -2.215242623302 -0.482494624470 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 74 D 1 bf 210 - 215 3.197754936532 -2.215242623302 -0.482494624470 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 6.475156000958 -0.086356375438 -0.062017331820 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 6.475156000958 -0.086356375438 -0.062017331820 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 6.475156000958 -0.086356375438 -0.062017331820 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 -4.789633885280 2.603940362355 -2.667885418381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 -4.789633885280 2.603940362355 -2.667885418381 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 -4.789633885280 2.603940362355 -2.667885418381 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.2344368314 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= 225 RedAO= T EigKep= 7.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.491619054 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0092 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17276 -19.17098 -10.29478 -10.23611 -10.23440 Alpha occ. eigenvalues -- -10.18682 -10.18499 -10.18133 -10.18096 -10.16826 Alpha occ. eigenvalues -- -10.16658 -1.08902 -0.99947 -0.83469 -0.76181 Alpha occ. eigenvalues -- -0.73600 -0.73380 -0.64291 -0.61243 -0.60309 Alpha occ. eigenvalues -- -0.58554 -0.52876 -0.51094 -0.49442 -0.46887 Alpha occ. eigenvalues -- -0.44266 -0.44136 -0.43542 -0.41165 -0.40372 Alpha occ. eigenvalues -- -0.38844 -0.38171 -0.37158 -0.35558 -0.34799 Alpha occ. eigenvalues -- -0.32585 -0.31654 -0.31435 -0.28289 -0.20063 Alpha occ. eigenvalues -- -0.18118 Alpha virt. eigenvalues -- -0.00884 0.02383 0.07924 0.10646 0.11126 Alpha virt. eigenvalues -- 0.11973 0.12307 0.12983 0.13764 0.14708 Alpha virt. eigenvalues -- 0.16252 0.16677 0.17404 0.19177 0.19270 Alpha virt. eigenvalues -- 0.20255 0.22621 0.23588 0.24719 0.25020 Alpha virt. eigenvalues -- 0.29797 0.32774 0.33050 0.37231 0.43844 Alpha virt. eigenvalues -- 0.46548 0.48230 0.49177 0.50966 0.52539 Alpha virt. eigenvalues -- 0.54129 0.54173 0.55077 0.55782 0.57599 Alpha virt. eigenvalues -- 0.59920 0.61510 0.64380 0.64683 0.67118 Alpha virt. eigenvalues -- 0.68950 0.70587 0.70894 0.74352 0.75362 Alpha virt. eigenvalues -- 0.76511 0.79329 0.79489 0.79877 0.82265 Alpha virt. eigenvalues -- 0.83332 0.84006 0.84722 0.86005 0.86414 Alpha virt. eigenvalues -- 0.87434 0.87978 0.88049 0.89920 0.91221 Alpha virt. eigenvalues -- 0.92686 0.93919 0.98581 1.01215 1.01940 Alpha virt. eigenvalues -- 1.03183 1.06751 1.09298 1.11681 1.15162 Alpha virt. eigenvalues -- 1.16152 1.20760 1.22753 1.25573 1.27956 Alpha virt. eigenvalues -- 1.33125 1.34191 1.35088 1.37222 1.37617 Alpha virt. eigenvalues -- 1.43553 1.44395 1.46941 1.48990 1.56844 Alpha virt. eigenvalues -- 1.58361 1.62083 1.65919 1.68958 1.70546 Alpha virt. eigenvalues -- 1.71823 1.73803 1.75610 1.81420 1.84844 Alpha virt. eigenvalues -- 1.86139 1.86868 1.87929 1.90779 1.91331 Alpha virt. eigenvalues -- 1.91658 1.92112 1.93772 1.94302 1.95694 Alpha virt. eigenvalues -- 1.98516 2.00097 2.01629 2.03588 2.04693 Alpha virt. eigenvalues -- 2.05697 2.07127 2.08111 2.12411 2.17018 Alpha virt. eigenvalues -- 2.17428 2.24143 2.25861 2.27568 2.29693 Alpha virt. eigenvalues -- 2.30352 2.32990 2.34212 2.37036 2.39275 Alpha virt. eigenvalues -- 2.39690 2.42919 2.43695 2.44202 2.45821 Alpha virt. eigenvalues -- 2.46134 2.46553 2.50204 2.51170 2.54368 Alpha virt. eigenvalues -- 2.56179 2.56405 2.58269 2.58734 2.60159 Alpha virt. eigenvalues -- 2.60445 2.62792 2.62930 2.70362 2.71873 Alpha virt. eigenvalues -- 2.72215 2.74903 2.75374 2.79088 2.79709 Alpha virt. eigenvalues -- 2.80846 2.83997 2.87218 2.89256 2.92828 Alpha virt. eigenvalues -- 2.97736 2.97827 3.08188 3.10562 3.13516 Alpha virt. eigenvalues -- 3.23863 3.26450 3.26625 3.27034 3.28490 Alpha virt. eigenvalues -- 3.31863 3.35720 3.37563 3.40988 3.48956 Alpha virt. eigenvalues -- 3.53140 3.75564 3.78495 4.09045 4.21673 Alpha virt. eigenvalues -- 4.26086 4.35983 4.41397 4.52716 4.53597 Alpha virt. eigenvalues -- 4.59536 4.66770 4.87900 5.07448 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17276 -19.17098 -10.29478 -10.23611 -10.23440 1 1 C 1S 0.00002 -0.00001 -0.00002 -0.00005 -0.00010 2 2S 0.00012 -0.00004 -0.00006 -0.00005 -0.00019 3 2PX -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 4 2PY 0.00001 0.00001 -0.00005 -0.00003 -0.00001 5 2PZ -0.00003 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00140 0.00050 0.00015 0.00096 -0.00053 7 3PX -0.00054 0.00028 0.00025 0.00036 -0.00041 8 3PY -0.00001 0.00017 0.00014 -0.00003 -0.00008 9 3PZ -0.00037 0.00024 0.00018 0.00038 -0.00066 10 4XX 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 11 4YY 0.00001 0.00000 -0.00004 -0.00002 -0.00008 12 4ZZ 0.00003 -0.00001 -0.00003 -0.00005 -0.00012 13 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00002 14 4XZ -0.00003 0.00000 0.00001 -0.00002 -0.00002 15 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00011 16 2 C 1S -0.00003 0.00000 0.00004 0.00007 -0.00028 17 2S -0.00018 0.00003 0.00012 0.00023 -0.00102 18 2PX 0.00003 0.00001 0.00004 -0.00002 -0.00011 19 2PY -0.00001 -0.00001 0.00005 0.00003 -0.00013 20 2PZ 0.00001 0.00000 0.00002 0.00003 -0.00012 21 3S 0.00151 -0.00054 -0.00076 -0.00135 0.00423 22 3PX -0.00015 -0.00007 -0.00020 0.00021 0.00110 23 3PY 0.00071 -0.00026 -0.00064 -0.00070 0.00144 24 3PZ -0.00025 -0.00011 -0.00029 0.00003 -0.00005 25 4XX 0.00002 0.00000 0.00005 0.00006 -0.00014 26 4YY -0.00002 -0.00001 0.00005 0.00001 -0.00041 27 4ZZ -0.00001 0.00001 0.00005 0.00004 -0.00024 28 4XY -0.00001 0.00000 -0.00002 -0.00001 0.00013 29 4XZ 0.00001 -0.00001 -0.00003 -0.00001 -0.00016 30 4YZ -0.00001 -0.00001 -0.00001 0.00001 -0.00009 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00023 0.00014 32 2S 0.00004 -0.00016 0.00018 -0.00097 0.00058 33 2PX 0.00001 0.00005 0.00004 -0.00006 -0.00003 34 2PY 0.00001 0.00000 -0.00006 0.00013 -0.00006 35 2PZ 0.00000 0.00002 0.00001 -0.00011 0.00009 36 3S -0.00055 0.00145 -0.00127 0.00409 -0.00272 37 3PX -0.00008 -0.00032 -0.00028 0.00136 -0.00022 38 3PY 0.00027 -0.00060 0.00093 -0.00133 0.00100 39 3PZ -0.00015 -0.00043 -0.00034 -0.00009 0.00014 40 4XX -0.00001 0.00003 0.00006 -0.00009 0.00006 41 4YY -0.00001 -0.00001 0.00006 -0.00040 0.00014 42 4ZZ 0.00001 0.00001 0.00007 -0.00021 0.00010 43 4XY 0.00000 0.00001 0.00003 -0.00013 0.00005 44 4XZ -0.00001 0.00002 -0.00004 -0.00018 0.00007 45 4YZ 0.00001 0.00001 0.00002 0.00007 -0.00004 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00012 -0.00001 47 2S -0.00003 0.00013 -0.00008 -0.00023 0.00003 48 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00000 49 2PY -0.00001 -0.00001 0.00005 0.00002 0.00002 50 2PZ -0.00001 -0.00003 0.00002 0.00002 0.00002 51 3S 0.00048 -0.00148 0.00044 -0.00006 0.00091 52 3PX 0.00023 -0.00058 0.00032 -0.00025 0.00045 53 3PY -0.00025 0.00001 -0.00036 0.00026 -0.00009 54 3PZ 0.00018 -0.00038 0.00023 -0.00046 0.00052 55 4XX -0.00001 0.00000 -0.00001 -0.00004 -0.00001 56 4YY 0.00000 0.00001 -0.00003 -0.00012 0.00002 57 4ZZ 0.00000 0.00003 -0.00003 -0.00012 -0.00001 58 4XY 0.00000 0.00000 -0.00001 0.00003 0.00000 59 4XZ 0.00000 -0.00003 0.00001 -0.00002 -0.00001 60 4YZ 0.00000 -0.00001 -0.00001 0.00011 -0.00003 61 5 H 1S 0.00002 0.00002 0.00003 0.00004 0.00000 62 2S -0.00009 0.00009 0.00010 0.00003 -0.00034 63 3PX 0.00002 -0.00001 -0.00001 -0.00001 0.00001 64 3PY -0.00001 0.00000 0.00000 0.00001 0.00000 65 3PZ 0.00000 0.00000 0.00001 0.00001 0.00004 66 6 C 1S 0.00001 0.00000 -0.00012 0.19426 0.97391 67 2S 0.00025 0.00010 -0.00041 0.00890 0.04907 68 2PX 0.00023 -0.00004 0.00000 0.00010 0.00038 69 2PY -0.00018 -0.00001 -0.00014 -0.00030 -0.00008 70 2PZ 0.00017 -0.00001 -0.00001 0.00011 0.00097 71 3S -0.00207 0.00006 0.00089 0.00621 -0.02185 72 3PX -0.00095 0.00043 0.00078 0.00041 -0.00051 73 3PY 0.00088 -0.00003 0.00059 0.00393 -0.00477 74 3PZ -0.00086 0.00039 0.00078 0.00162 -0.00428 75 4XX 0.00014 -0.00004 0.00005 -0.00194 -0.00861 76 4YY 0.00013 -0.00012 -0.00002 -0.00217 -0.00821 77 4ZZ 0.00009 -0.00004 -0.00005 -0.00196 -0.00854 78 4XY -0.00008 -0.00004 0.00003 -0.00011 0.00008 79 4XZ 0.00009 -0.00004 0.00016 0.00005 0.00024 80 4YZ -0.00005 -0.00005 0.00000 0.00005 0.00017 81 7 H 1S 0.00010 0.00008 0.00006 -0.00009 -0.00040 82 2S 0.00005 0.00014 0.00045 0.00114 0.00052 83 3PX -0.00002 -0.00001 -0.00002 0.00005 -0.00020 84 3PY -0.00005 0.00003 0.00001 -0.00005 -0.00009 85 3PZ -0.00003 0.00003 -0.00001 0.00004 -0.00017 86 8 C 1S 0.00000 0.00001 -0.00013 0.97384 -0.19484 87 2S 0.00009 0.00024 -0.00042 0.04888 -0.01065 88 2PX -0.00004 0.00024 0.00001 0.00038 -0.00005 89 2PY 0.00002 0.00015 0.00014 0.00007 0.00029 90 2PZ -0.00001 0.00019 0.00001 0.00091 -0.00023 91 3S 0.00003 -0.00209 0.00090 -0.01897 0.01405 92 3PX 0.00042 -0.00099 0.00065 -0.00017 0.00043 93 3PY 0.00001 -0.00071 -0.00054 0.00329 -0.00564 94 3PZ 0.00040 -0.00093 0.00073 -0.00326 0.00244 95 4XX -0.00003 0.00015 0.00006 -0.00868 0.00151 96 4YY -0.00013 0.00012 -0.00003 -0.00833 0.00114 97 4ZZ -0.00003 0.00010 -0.00004 -0.00859 0.00145 98 4XY 0.00004 0.00007 -0.00005 -0.00003 0.00012 99 4XZ -0.00003 0.00011 0.00015 0.00022 -0.00003 100 4YZ 0.00004 0.00005 0.00000 -0.00017 -0.00001 101 9 H 1S 0.00008 0.00009 0.00005 -0.00037 0.00007 102 2S 0.00012 0.00005 0.00036 0.00101 0.00078 103 3PX -0.00001 -0.00001 -0.00002 -0.00015 0.00010 104 3PY -0.00003 0.00005 -0.00001 0.00013 -0.00001 105 3PZ 0.00002 -0.00003 -0.00001 -0.00013 0.00012 106 10 H 1S 0.00001 0.00002 -0.00001 -0.00009 0.00004 107 2S -0.00005 0.00012 -0.00031 -0.00003 -0.00002 108 3PX 0.00001 0.00003 0.00004 -0.00011 0.00005 109 3PY -0.00001 0.00000 0.00002 -0.00006 0.00000 110 3PZ 0.00001 0.00002 0.00002 0.00000 -0.00002 111 11 H 1S 0.00001 0.00001 -0.00002 0.00000 -0.00006 112 2S 0.00015 -0.00006 -0.00027 -0.00013 -0.00002 113 3PX 0.00002 0.00001 0.00003 0.00001 -0.00011 114 3PY 0.00000 0.00000 -0.00002 0.00001 0.00006 115 3PZ 0.00002 0.00001 0.00001 -0.00001 0.00003 116 12 C 1S -0.00002 0.00001 -0.00004 -0.00020 0.00007 117 2S -0.00008 0.00001 -0.00009 -0.00035 0.00023 118 2PX -0.00002 0.00004 -0.00008 -0.00017 0.00004 119 2PY 0.00000 0.00001 0.00006 0.00001 0.00007 120 2PZ 0.00001 -0.00005 0.00001 0.00033 -0.00010 121 3S 0.00074 -0.00016 0.00082 0.00014 -0.00071 122 3PX 0.00005 0.00015 0.00009 0.00161 -0.00100 123 3PY -0.00019 0.00037 -0.00005 -0.00086 0.00080 124 3PZ -0.00038 0.00051 -0.00065 -0.00073 0.00046 125 4XX -0.00003 0.00006 -0.00008 -0.00016 0.00007 126 4YY -0.00001 0.00002 -0.00004 -0.00018 0.00004 127 4ZZ -0.00003 0.00000 -0.00002 -0.00025 0.00007 128 4XY 0.00000 0.00001 0.00002 0.00000 0.00006 129 4XZ 0.00001 -0.00004 0.00005 0.00003 -0.00001 130 4YZ 0.00001 0.00000 -0.00003 -0.00004 -0.00006 131 13 H 1S -0.00005 0.00008 -0.00009 -0.00015 0.00013 132 2S 0.00004 -0.00057 0.00016 -0.00064 0.00011 133 3PX -0.00001 0.00002 -0.00001 -0.00002 0.00001 134 3PY 0.00000 0.00000 -0.00001 0.00005 0.00001 135 3PZ 0.00001 0.00005 -0.00002 0.00008 -0.00001 136 14 H 1S 0.00000 -0.00005 0.00004 0.00017 -0.00009 137 2S 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171 3S 0.44744 172 3PX 0.21497 173 3PY 0.10073 174 3PZ 0.23594 175 4XX 0.00019 176 4YY 0.00104 177 4ZZ -0.00023 178 4XY 0.01836 179 4XZ 0.00799 180 4YZ 0.01542 181 19 H 1S 0.54287 182 2S 0.33595 183 3PX 0.00186 184 3PY 0.00132 185 3PZ 0.00792 186 20 O 1S 1.99240 187 2S 0.89803 188 2PX 0.93252 189 2PY 0.94313 190 2PZ 1.01903 191 3S 1.03473 192 3PX 0.52719 193 3PY 0.56328 194 3PZ 0.59344 195 4XX 0.00004 196 4YY -0.00159 197 4ZZ -0.00751 198 4XY 0.00736 199 4XZ 0.00416 200 4YZ 0.00592 201 21 O 1S 1.99239 202 2S 0.89876 203 2PX 0.93160 204 2PY 0.95493 205 2PZ 1.00780 206 3S 1.03298 207 3PX 0.52581 208 3PY 0.57255 209 3PZ 0.58279 210 4XX 0.00004 211 4YY -0.00293 212 4ZZ -0.00670 213 4XY 0.00801 214 4XZ 0.00375 215 4YZ 0.00670 216 22 H 1S 0.54309 217 2S 0.33140 218 3PX 0.00720 219 3PY 0.00116 220 3PZ 0.00254 221 23 H 1S 0.53808 222 2S 0.37805 223 3PX 0.00414 224 3PY 0.00371 225 3PZ 0.00530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858778 0.569934 -0.044050 0.499373 0.378025 -0.026629 2 C 0.569934 4.980186 -0.027410 -0.047118 -0.052009 0.088648 3 C -0.044050 -0.027410 4.996096 0.556758 0.006154 -0.013260 4 C 0.499373 -0.047118 0.556758 4.888220 -0.049287 -0.030926 5 H 0.378025 -0.052009 0.006154 -0.049287 0.655173 0.000257 6 C -0.026629 0.088648 -0.013260 -0.030926 0.000257 4.880142 7 H -0.006625 -0.017540 0.000917 0.001888 0.000797 0.397595 8 C -0.026618 -0.011495 0.097402 -0.038949 0.000099 0.512010 9 H 0.001348 0.001148 -0.024336 -0.007696 -0.000019 -0.038136 10 H 0.006869 0.000192 0.374038 -0.041925 -0.000150 0.001997 11 H -0.042075 0.374252 0.000134 0.006806 -0.008316 -0.008718 12 C -0.029593 -0.035681 0.373443 -0.026497 -0.000090 -0.016759 13 H 0.001074 0.001962 -0.033092 0.003678 0.000016 0.000636 14 H 0.001984 0.002099 -0.039067 -0.006133 0.000004 0.000408 15 C -0.028244 0.375604 -0.034323 -0.029542 0.005588 -0.004831 16 H 0.003299 -0.033156 0.001564 0.001233 -0.000201 -0.013679 17 H -0.005419 -0.039284 0.002538 0.001698 -0.000087 0.001908 18 C -0.000108 -0.000115 -0.000151 -0.000086 -0.000001 -0.049810 19 H -0.000040 0.000488 0.000614 -0.000068 0.000000 0.005551 20 O 0.000748 -0.000325 -0.012650 0.001100 0.000002 -0.034552 21 O 0.000593 -0.010770 -0.000545 0.000915 -0.000022 0.208548 22 H 0.000009 -0.000071 -0.000083 0.000013 0.000000 0.003053 23 H -0.048379 0.006149 -0.052520 0.378683 -0.007623 -0.000019 7 8 9 10 11 12 1 C -0.006625 -0.026618 0.001348 0.006869 -0.042075 -0.029593 2 C -0.017540 -0.011495 0.001148 0.000192 0.374252 -0.035681 3 C 0.000917 0.097402 -0.024336 0.374038 0.000134 0.373443 4 C 0.001888 -0.038949 -0.007696 -0.041925 0.006806 -0.026497 5 H 0.000797 0.000099 -0.000019 -0.000150 -0.008316 -0.000090 6 C 0.397595 0.512010 -0.038136 0.001997 -0.008718 -0.016759 7 H 0.559900 -0.038960 0.000028 -0.000037 -0.001480 0.000419 8 C -0.038960 4.892774 0.398786 -0.010983 0.001334 -0.007739 9 H 0.000028 0.398786 0.566780 -0.002954 -0.000028 0.000838 10 H -0.000037 -0.010983 -0.002954 0.641373 0.000002 -0.050116 11 H -0.001480 0.001334 -0.000028 0.000002 0.642230 0.005316 12 C 0.000419 -0.007739 0.000838 -0.050116 0.005316 4.953366 13 H -0.000055 -0.011871 0.000704 -0.001642 -0.000175 0.361922 14 H 0.000003 0.002157 -0.000096 -0.000823 -0.000135 0.381896 15 C -0.000136 -0.014215 0.000275 0.005269 -0.050744 0.342970 16 H 0.000650 0.000628 -0.000059 -0.000182 -0.001555 -0.030725 17 H -0.000075 0.000373 0.000005 -0.000128 -0.000844 -0.032722 18 C 0.005745 -0.050570 0.005594 -0.000074 -0.000030 0.000060 19 H -0.000312 0.005229 -0.000345 0.000017 0.000010 0.000753 20 O 0.002531 0.203023 -0.037348 0.001112 -0.000015 -0.009662 21 O -0.036657 -0.035697 0.002486 -0.000021 0.000815 0.000990 22 H 0.000026 0.003386 0.000074 0.000000 0.000000 0.000062 23 H -0.000026 0.000156 0.001085 -0.008291 -0.000155 0.005519 13 14 15 16 17 18 1 C 0.001074 0.001984 -0.028244 0.003299 -0.005419 -0.000108 2 C 0.001962 0.002099 0.375604 -0.033156 -0.039284 -0.000115 3 C -0.033092 -0.039067 -0.034323 0.001564 0.002538 -0.000151 4 C 0.003678 -0.006133 -0.029542 0.001233 0.001698 -0.000086 5 H 0.000016 0.000004 0.005588 -0.000201 -0.000087 -0.000001 6 C 0.000636 0.000408 -0.004831 -0.013679 0.001908 -0.049810 7 H -0.000055 0.000003 -0.000136 0.000650 -0.000075 0.005745 8 C -0.011871 0.002157 -0.014215 0.000628 0.000373 -0.050570 9 H 0.000704 -0.000096 0.000275 -0.000059 0.000005 0.005594 10 H -0.001642 -0.000823 0.005269 -0.000182 -0.000128 -0.000074 11 H -0.000175 -0.000135 -0.050744 -0.001555 -0.000844 -0.000030 12 C 0.361922 0.381896 0.342970 -0.030725 -0.032722 0.000060 13 H 0.641081 -0.040020 -0.031321 -0.014874 0.004672 -0.000949 14 H -0.040020 0.636267 -0.032078 0.004812 -0.015099 -0.000051 15 C -0.031321 -0.032078 4.954204 0.361093 0.381986 -0.000194 16 H -0.014874 0.004812 0.361093 0.640514 -0.040640 -0.000843 17 H 0.004672 -0.015099 0.381986 -0.040640 0.638197 -0.000054 18 C -0.000949 -0.000051 -0.000194 -0.000843 -0.000054 4.558374 19 H -0.002715 0.000035 0.001083 -0.002737 0.000023 0.369727 20 O 0.016278 0.000161 0.000469 0.000362 -0.000032 0.246232 21 O 0.000265 -0.000035 -0.010434 0.017678 0.000166 0.244506 22 H 0.000348 -0.000002 0.000040 0.000346 -0.000002 0.375323 23 H -0.000195 -0.000081 -0.000055 0.000016 0.000007 -0.000001 19 20 21 22 23 1 C -0.000040 0.000748 0.000593 0.000009 -0.048379 2 C 0.000488 -0.000325 -0.010770 -0.000071 0.006149 3 C 0.000614 -0.012650 -0.000545 -0.000083 -0.052520 4 C -0.000068 0.001100 0.000915 0.000013 0.378683 5 H 0.000000 0.000002 -0.000022 0.000000 -0.007623 6 C 0.005551 -0.034552 0.208548 0.003053 -0.000019 7 H -0.000312 0.002531 -0.036657 0.000026 -0.000026 8 C 0.005229 0.203023 -0.035697 0.003386 0.000156 9 H -0.000345 -0.037348 0.002486 0.000074 0.001085 10 H 0.000017 0.001112 -0.000021 0.000000 -0.008291 11 H 0.000010 -0.000015 0.000815 0.000000 -0.000155 12 C 0.000753 -0.009662 0.000990 0.000062 0.005519 13 H -0.002715 0.016278 0.000265 0.000348 -0.000195 14 H 0.000035 0.000161 -0.000035 -0.000002 -0.000081 15 C 0.001083 0.000469 -0.010434 0.000040 -0.000055 16 H -0.002737 0.000362 0.017678 0.000346 0.000016 17 H 0.000023 -0.000032 0.000166 -0.000002 0.000007 18 C 0.369727 0.246232 0.244506 0.375323 -0.000001 19 H 0.668533 -0.046399 -0.045755 -0.063765 0.000000 20 O -0.046399 8.259929 -0.040075 -0.038724 -0.000024 21 O -0.045755 -0.040075 8.250147 -0.038631 0.000002 22 H -0.063765 -0.038724 -0.038631 0.643991 0.000000 23 H 0.000000 -0.000024 0.000002 0.000000 0.655029 Mulliken charges: 1 1 C -0.064256 2 C -0.125688 3 C -0.128173 4 C -0.062139 5 H 0.071689 6 C 0.136567 7 H 0.131404 8 C 0.129736 9 H 0.131866 10 H 0.086459 11 H 0.083370 12 C -0.187971 13 H 0.104271 14 H 0.103794 15 C -0.192463 16 H 0.106457 17 H 0.102813 18 C 0.297474 19 H 0.110073 20 O -0.512139 21 O -0.508470 22 H 0.114604 23 H 0.070723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007433 2 C -0.042318 3 C -0.041714 4 C 0.008584 6 C 0.267970 8 C 0.261603 12 C 0.020094 15 C 0.016807 18 C 0.522151 20 O -0.512139 21 O -0.508470 Electronic spatial extent (au): = 1406.5506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3327 Y= 0.0046 Z= -0.1301 Tot= 0.3573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0366 YY= -65.9263 ZZ= -61.8594 XY= -0.0931 XZ= 2.9763 YZ= -0.3225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4292 YY= -1.3188 ZZ= 2.7480 XY= -0.0931 XZ= 2.9763 YZ= -0.3225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.9564 YYY= 0.9484 ZZZ= -1.6756 XYY= -4.7154 XXY= -1.0562 XXZ= 1.3388 XZZ= 2.7969 YZZ= -0.3123 YYZ= -5.0682 XYZ= -0.5942 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -950.0929 YYYY= -457.1052 ZZZZ= -404.9684 XXXY= -2.1384 XXXZ= 20.3121 YYYX= 0.8199 YYYZ= -0.5515 ZZZX= 2.1918 ZZZY= 1.3459 XXYY= -260.1845 XXZZ= -218.9856 YYZZ= -138.1369 XXYZ= -1.4791 YYXZ= 3.5888 ZZXY= 0.2830 N-N= 6.582344368314D+02 E-N=-2.481646586737D+03 KE= 4.959392080297D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.172761 29.026946 2 O -19.170980 29.027001 3 O -10.294783 15.890373 4 O -10.236114 15.884817 5 O -10.234396 15.889206 6 O -10.186816 15.887284 7 O -10.184993 15.886575 8 O -10.181332 15.885023 9 O -10.180962 15.888823 10 O -10.168261 15.880677 11 O -10.166583 15.882725 12 O -1.089024 2.286274 13 O -0.999469 2.773475 14 O -0.834688 1.407248 15 O -0.761805 1.707081 16 O -0.736003 1.539335 17 O -0.733801 1.494031 18 O -0.642914 1.922475 19 O -0.612434 1.562642 20 O -0.603093 1.600346 21 O -0.585541 1.389981 22 O -0.528763 1.262399 23 O -0.510939 1.108936 24 O -0.494423 1.011824 25 O -0.468869 1.354972 26 O -0.442664 1.212711 27 O -0.441355 1.413569 28 O -0.435424 1.706914 29 O -0.411654 1.401453 30 O -0.403719 1.220720 31 O -0.388437 1.901760 32 O -0.381706 1.236792 33 O -0.371578 1.411012 34 O -0.355582 1.324122 35 O -0.347993 2.496442 36 O -0.325853 1.436080 37 O -0.316541 1.395814 38 O -0.314348 1.822150 39 O -0.282887 1.425789 40 O -0.200625 1.328293 41 O -0.181179 1.785515 42 V -0.008838 1.439518 43 V 0.023830 1.618560 44 V 0.079240 0.954595 45 V 0.106458 1.086607 46 V 0.111264 1.953508 47 V 0.119732 1.312585 48 V 0.123069 1.206254 49 V 0.129831 1.403552 50 V 0.137644 1.203652 51 V 0.147084 1.230586 52 V 0.162523 1.816844 53 V 0.166773 1.788834 54 V 0.174042 1.318885 55 V 0.191765 1.376856 56 V 0.192702 1.774413 57 V 0.202548 1.258666 58 V 0.226205 1.260956 59 V 0.235877 1.186120 60 V 0.247192 1.427730 61 V 0.250195 1.442131 62 V 0.297975 1.709595 63 V 0.327736 1.451727 64 V 0.330496 2.010385 65 V 0.372309 2.406861 66 V 0.438443 1.991645 67 V 0.465483 1.779390 68 V 0.482303 1.603051 69 V 0.491770 1.810750 70 V 0.509658 2.135124 71 V 0.525392 1.931913 72 V 0.541286 2.427799 73 V 0.541728 2.024414 74 V 0.550769 1.886268 75 V 0.557820 2.157225 76 V 0.575987 2.077843 77 V 0.599200 2.311813 78 V 0.615097 2.019567 79 V 0.643801 2.306726 80 V 0.646827 2.178405 81 V 0.671185 2.485483 82 V 0.689503 2.456660 83 V 0.705872 2.294361 84 V 0.708943 2.495149 85 V 0.743520 2.549982 86 V 0.753615 2.497139 87 V 0.765106 2.316515 88 V 0.793287 2.453585 89 V 0.794889 2.484518 90 V 0.798774 2.450733 91 V 0.822648 2.468452 92 V 0.833316 2.557632 93 V 0.840063 2.626515 94 V 0.847217 2.378773 95 V 0.860051 2.481401 96 V 0.864139 2.524448 97 V 0.874336 2.479126 98 V 0.879778 2.500847 99 V 0.880491 2.564810 100 V 0.899195 2.606369 101 V 0.912212 2.623147 102 V 0.926859 2.443212 103 V 0.939187 2.586640 104 V 0.985811 2.269451 105 V 1.012148 2.406106 106 V 1.019399 2.824087 107 V 1.031834 2.205165 108 V 1.067506 3.019947 109 V 1.092981 2.832861 110 V 1.116807 2.438993 111 V 1.151615 3.016086 112 V 1.161524 2.570061 113 V 1.207602 2.553543 114 V 1.227527 2.399908 115 V 1.255735 2.556790 116 V 1.279564 2.541964 117 V 1.331254 2.568255 118 V 1.341912 2.576481 119 V 1.350879 2.550023 120 V 1.372222 2.532395 121 V 1.376166 2.526687 122 V 1.435532 2.669383 123 V 1.443946 2.698773 124 V 1.469405 2.631788 125 V 1.489901 2.753121 126 V 1.568438 2.709730 127 V 1.583605 2.668203 128 V 1.620833 2.764254 129 V 1.659192 2.851228 130 V 1.689580 2.831874 131 V 1.705457 2.738476 132 V 1.718225 2.879116 133 V 1.738028 2.848352 134 V 1.756102 2.996178 135 V 1.814200 3.095119 136 V 1.848443 3.120983 137 V 1.861391 3.155435 138 V 1.868684 3.141046 139 V 1.879287 3.246199 140 V 1.907791 3.062532 141 V 1.913312 3.471943 142 V 1.916580 3.229273 143 V 1.921118 3.271765 144 V 1.937719 3.211490 145 V 1.943016 3.179069 146 V 1.956936 3.405286 147 V 1.985164 3.178920 148 V 2.000974 3.217466 149 V 2.016288 3.253987 150 V 2.035876 3.330960 151 V 2.046929 3.374138 152 V 2.056973 3.319144 153 V 2.071273 3.302583 154 V 2.081114 3.318841 155 V 2.124114 3.368713 156 V 2.170182 3.294916 157 V 2.174280 3.320042 158 V 2.241427 3.539510 159 V 2.258607 3.402383 160 V 2.275678 3.353643 161 V 2.296933 3.605960 162 V 2.303522 3.352882 163 V 2.329901 3.642671 164 V 2.342120 3.556249 165 V 2.370363 3.571273 166 V 2.392752 3.384558 167 V 2.396896 3.552146 168 V 2.429194 3.570393 169 V 2.436951 3.531812 170 V 2.442023 3.760994 171 V 2.458215 3.665881 172 V 2.461339 3.693120 173 V 2.465529 3.622404 174 V 2.502040 3.678647 175 V 2.511696 3.627261 176 V 2.543682 3.762194 177 V 2.561790 3.694359 178 V 2.564045 3.732596 179 V 2.582691 3.935549 180 V 2.587341 3.860659 181 V 2.601587 3.824370 182 V 2.604455 3.750893 183 V 2.627923 3.814822 184 V 2.629295 3.916617 185 V 2.703617 3.933740 186 V 2.718726 3.897816 187 V 2.722147 3.777651 188 V 2.749030 4.084269 189 V 2.753740 4.100697 190 V 2.790877 4.139664 191 V 2.797093 4.066668 192 V 2.808460 4.093351 193 V 2.839973 4.377445 194 V 2.872183 4.154486 195 V 2.892558 4.134868 196 V 2.928281 4.219955 197 V 2.977359 4.281237 198 V 2.978269 4.374075 199 V 3.081877 4.630338 200 V 3.105620 4.859444 201 V 3.135161 4.710946 202 V 3.238627 4.936010 203 V 3.264495 4.843078 204 V 3.266254 4.932304 205 V 3.270340 5.209544 206 V 3.284903 4.984709 207 V 3.318631 5.036052 208 V 3.357201 5.014762 209 V 3.375629 5.027822 210 V 3.409882 4.994226 211 V 3.489563 5.299888 212 V 3.531402 5.147408 213 V 3.755638 6.233582 214 V 3.784950 5.687316 215 V 4.090454 10.823575 216 V 4.216731 10.091409 217 V 4.260857 10.570776 218 V 4.359825 10.201826 219 V 4.413968 9.980739 220 V 4.527159 10.153862 221 V 4.535970 10.214660 222 V 4.595364 10.278476 223 V 4.667702 10.196854 224 V 4.878999 10.548675 225 V 5.074476 11.670496 Total kinetic energy from orbitals= 4.959392080297D+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 0.018672278 -0.026504190 -0.000301878 2 6 -0.006447888 0.008239566 0.005472032 3 6 -0.005602778 -0.007433859 0.006452043 4 6 0.022720184 0.023833963 -0.001897606 5 1 -0.001670645 0.001982238 -0.001207608 6 6 -0.018290941 0.014421608 0.008775427 7 1 -0.003283221 -0.006275329 -0.009121567 8 6 -0.018403979 -0.012361971 0.009794721 9 1 -0.003478767 0.006167813 -0.009215345 10 1 0.004689083 0.000856549 -0.000528942 11 1 0.004175854 -0.000517188 -0.000789604 12 6 -0.000934142 -0.007996611 0.013850403 13 1 0.009363691 -0.000124927 -0.003088896 14 1 -0.004982939 0.001689218 -0.005602883 15 6 -0.001568524 0.009447508 0.012504279 16 1 0.009594732 -0.000727244 -0.002649641 17 1 -0.004832623 -0.002001277 -0.005153968 18 6 0.022462694 -0.001654518 -0.020959694 19 1 -0.007345403 0.000115408 -0.001644417 20 8 -0.005767400 0.016243650 -0.001509970 21 8 -0.005994681 -0.015958107 0.000348619 22 1 -0.001363098 0.000538346 0.007834354 23 1 -0.001711487 -0.001980647 -0.001359857 ------------------------------------------------------------------- Cartesian Forces: Max 0.026504190 RMS 0.009639836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017337529 RMS 0.004165198 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 --- 0.00644 0.01131 0.01653 0.01819 0.02179 Eigenvalues --- 0.02424 0.02524 0.02708 0.02848 0.03195 Eigenvalues --- 0.03487 0.04019 0.04427 0.04576 0.04787 Eigenvalues --- 0.05726 0.05832 0.06580 0.07350 0.07610 Eigenvalues --- 0.08024 0.08068 0.08347 0.08737 0.09300 Eigenvalues --- 0.10069 0.11298 0.11360 0.11585 0.11834 Eigenvalues --- 0.12390 0.12808 0.13661 0.15313 0.15764 Eigenvalues --- 0.16038 0.19724 0.20414 0.25643 0.29140 Eigenvalues --- 0.30019 0.31294 0.32132 0.32475 0.32495 Eigenvalues --- 0.32657 0.32750 0.32763 0.33497 0.33887 Eigenvalues --- 0.33993 0.34794 0.35296 0.35377 0.36090 Eigenvalues --- 0.36573 0.41412 0.42735 0.44600 0.46195 Eigenvalues --- 0.508961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.35690869D-02 EMin= 6.44203658D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03433032 RMS(Int)= 0.00096519 Iteration 2 RMS(Cart)= 0.00085892 RMS(Int)= 0.00054849 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00054849 Iteration 1 RMS(Cart)= 0.00007629 RMS(Int)= 0.00003301 Iteration 2 RMS(Cart)= 0.00002664 RMS(Int)= 0.00003657 Iteration 3 RMS(Cart)= 0.00000937 RMS(Int)= 0.00003929 Iteration 4 RMS(Cart)= 0.00000337 RMS(Int)= 0.00004042 Iteration 5 RMS(Cart)= 0.00000129 RMS(Int)= 0.00004086 Iteration 6 RMS(Cart)= 0.00000056 RMS(Int)= 0.00004103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57270 0.01640 0.00000 0.02901 0.02922 2.60192 R2 2.71859 -0.01734 0.00000 -0.04645 -0.04607 2.67252 R3 2.05197 0.00083 0.00000 0.00225 0.00225 2.05422 R4 4.34369 0.01223 0.00000 0.00000 0.00000 4.34369 R5 4.38109 0.00956 0.00000 0.09509 0.09580 4.47688 R6 2.06010 -0.00091 0.00000 -0.00252 -0.00252 2.05758 R7 2.84209 0.00291 0.00000 0.01135 0.01137 2.85346 R8 2.57820 0.01642 0.00000 0.02895 0.02909 2.60729 R9 4.15740 0.01097 0.00000 0.00000 0.00000 4.15739 R10 4.34284 0.00566 0.00000 0.04230 0.04219 4.38502 R11 2.06213 -0.00197 0.00000 -0.00383 -0.00371 2.05842 R12 2.84694 0.00273 0.00000 0.01035 0.01025 2.85719 R13 2.05067 0.00114 0.00000 0.00310 0.00310 2.05377 R14 2.02141 -0.00069 0.00000 -0.00060 -0.00040 2.02101 R15 2.59002 0.00187 0.00000 0.00616 0.00611 2.59612 R16 2.66445 -0.00808 0.00000 -0.01673 -0.01667 2.64778 R17 2.02582 -0.00059 0.00000 -0.00345 -0.00347 2.02235 R18 2.67295 -0.00776 0.00000 -0.01621 -0.01613 2.65682 R19 4.40026 0.00461 0.00000 0.05472 0.05536 4.45562 R20 2.09493 -0.00933 0.00000 -0.02736 -0.02736 2.06757 R21 2.09983 -0.00765 0.00000 -0.02261 -0.02261 2.07722 R22 2.91038 0.00550 0.00000 0.02497 0.02486 2.93524 R23 2.09658 -0.00945 0.00000 -0.02777 -0.02777 2.06881 R24 2.09947 -0.00731 0.00000 -0.02159 -0.02159 2.07789 R25 2.07341 -0.00237 0.00000 -0.00670 -0.00670 2.06671 R26 2.74660 -0.01274 0.00000 -0.03557 -0.03573 2.71087 R27 2.74931 -0.01287 0.00000 -0.03613 -0.03631 2.71300 R28 2.07521 -0.00143 0.00000 -0.00404 -0.00404 2.07117 A1 2.07125 0.00070 0.00000 -0.00215 -0.00252 2.06873 A2 2.13050 -0.00251 0.00000 -0.01416 -0.01426 2.11624 A3 2.06705 0.00146 0.00000 0.01006 0.00978 2.07683 A4 1.62065 0.00426 0.00000 0.04755 0.04756 1.66820 A5 1.51076 0.00236 0.00000 0.02637 0.02684 1.53760 A6 2.11894 -0.00133 0.00000 -0.02321 -0.02365 2.09529 A7 2.13341 -0.00034 0.00000 -0.00759 -0.00861 2.12479 A8 1.71904 -0.00096 0.00000 0.00056 0.00060 1.71964 A9 1.61097 0.00011 0.00000 0.01114 0.01154 1.62251 A10 1.39071 0.00113 0.00000 0.01311 0.01361 1.40432 A11 2.05058 -0.00047 0.00000 0.01280 0.01230 2.06288 A12 1.99876 0.00069 0.00000 0.01429 0.01364 2.01240 A13 1.65311 0.00424 0.00000 0.04984 0.04975 1.70286 A14 1.52682 0.00210 0.00000 0.03286 0.03306 1.55988 A15 2.11868 -0.00160 0.00000 -0.02817 -0.02853 2.09015 A16 2.12075 -0.00003 0.00000 -0.00749 -0.00855 2.11220 A17 1.68633 -0.00184 0.00000 0.00307 0.00320 1.68954 A18 1.66041 -0.00026 0.00000 0.00616 0.00653 1.66694 A19 2.11461 -0.00057 0.00000 0.00664 0.00673 2.12133 A20 1.99656 0.00085 0.00000 0.01573 0.01513 2.01168 A21 2.06592 -0.00022 0.00000 -0.00703 -0.00756 2.05836 A22 2.06927 0.00161 0.00000 0.01089 0.01056 2.07983 A23 2.13211 -0.00185 0.00000 -0.01138 -0.01152 2.12058 A24 1.87239 -0.00222 0.00000 -0.01242 -0.01278 1.85961 A25 1.78337 0.00725 0.00000 0.04616 0.04616 1.82953 A26 2.36861 -0.00567 0.00000 -0.05623 -0.05704 2.31157 A27 1.95030 0.00620 0.00000 0.03385 0.03100 1.98130 A28 1.92013 -0.00137 0.00000 -0.00265 -0.00290 1.91724 A29 1.88728 -0.00012 0.00000 0.00137 0.00130 1.88857 A30 1.78155 0.00644 0.00000 0.04742 0.04700 1.82855 A31 2.35161 -0.00486 0.00000 -0.05267 -0.05305 2.29856 A32 1.91414 -0.00197 0.00000 -0.00482 -0.00521 1.90893 A33 1.94137 0.00578 0.00000 0.03061 0.02880 1.97017 A34 1.57342 0.00094 0.00000 -0.02442 -0.02448 1.54894 A35 1.92193 -0.00130 0.00000 -0.01475 -0.01449 1.90744 A36 1.87278 0.00030 0.00000 0.00198 0.00207 1.87486 A37 1.98083 -0.00152 0.00000 -0.01412 -0.01439 1.96644 A38 1.84336 -0.00054 0.00000 -0.00392 -0.00415 1.83922 A39 1.92877 0.00190 0.00000 0.01961 0.01964 1.94840 A40 1.91022 0.00121 0.00000 0.01162 0.01155 1.92176 A41 1.98041 -0.00167 0.00000 -0.01400 -0.01417 1.96624 A42 1.91900 -0.00153 0.00000 -0.01351 -0.01342 1.90558 A43 1.87705 0.00077 0.00000 0.00248 0.00268 1.87972 A44 1.92820 0.00233 0.00000 0.02137 0.02148 1.94967 A45 1.91041 0.00078 0.00000 0.00886 0.00870 1.91910 A46 1.84299 -0.00063 0.00000 -0.00493 -0.00512 1.83788 A47 1.89770 0.00081 0.00000 0.01044 0.01042 1.90812 A48 1.89593 0.00062 0.00000 0.00920 0.00913 1.90506 A49 2.02389 -0.00741 0.00000 -0.06726 -0.06722 1.95667 A50 1.85777 0.00524 0.00000 0.02043 0.02008 1.87786 A51 1.89131 0.00095 0.00000 0.01750 0.01683 1.90813 A52 1.89040 0.00086 0.00000 0.01660 0.01594 1.90634 A53 1.86661 -0.00086 0.00000 -0.00599 -0.00547 1.86114 A54 1.86601 -0.00104 0.00000 -0.00692 -0.00647 1.85953 D1 -1.15738 0.00098 0.00000 0.01761 0.01747 -1.13991 D2 -1.61206 0.00282 0.00000 0.02863 0.02909 -1.58297 D3 -2.93334 -0.00034 0.00000 -0.00907 -0.00807 -2.94141 D4 0.49250 0.00379 0.00000 0.06033 0.06021 0.55271 D5 1.79989 -0.00112 0.00000 -0.02092 -0.02118 1.77870 D6 1.34520 0.00072 0.00000 -0.00991 -0.00956 1.33564 D7 0.02393 -0.00245 0.00000 -0.04760 -0.04673 -0.02280 D8 -2.83342 0.00169 0.00000 0.02180 0.02156 -2.81186 D9 0.01124 0.00009 0.00000 0.00074 0.00079 0.01203 D10 2.96645 -0.00285 0.00000 -0.04412 -0.04478 2.92167 D11 -2.95280 0.00254 0.00000 0.04039 0.04109 -2.91170 D12 0.00241 -0.00040 0.00000 -0.00447 -0.00448 -0.00207 D13 1.00863 -0.00202 0.00000 -0.00785 -0.00763 1.00100 D14 3.02819 -0.00116 0.00000 0.00509 0.00485 3.03304 D15 -3.13926 -0.00264 0.00000 -0.02159 -0.02124 3.12268 D16 -1.11970 -0.00178 0.00000 -0.00866 -0.00877 -1.12847 D17 -1.12844 -0.00202 0.00000 -0.00494 -0.00510 -1.13355 D18 0.89112 -0.00116 0.00000 0.00799 0.00737 0.89849 D19 -0.45414 -0.00325 0.00000 -0.05317 -0.05289 -0.50703 D20 -2.62336 -0.00390 0.00000 -0.06053 -0.06047 -2.68382 D21 1.66137 -0.00279 0.00000 -0.04913 -0.04905 1.61231 D22 1.20106 0.00184 0.00000 0.00959 0.00977 1.21083 D23 -0.96816 0.00119 0.00000 0.00223 0.00219 -0.96597 D24 -2.96662 0.00230 0.00000 0.01363 0.01360 -2.95302 D25 1.36744 -0.00061 0.00000 -0.01222 -0.01223 1.35521 D26 -0.80178 -0.00126 0.00000 -0.01958 -0.01980 -0.82158 D27 -2.80024 -0.00015 0.00000 -0.00818 -0.00839 -2.80863 D28 2.95366 0.00092 0.00000 0.01724 0.01781 2.97147 D29 0.78444 0.00027 0.00000 0.00988 0.01024 0.79468 D30 -1.21402 0.00138 0.00000 0.02128 0.02165 -1.19237 D31 1.19836 -0.00163 0.00000 -0.02645 -0.02642 1.17195 D32 -1.74976 0.00102 0.00000 0.01760 0.01778 -1.73198 D33 1.66116 -0.00321 0.00000 -0.03495 -0.03490 1.62626 D34 -1.28697 -0.00055 0.00000 0.00910 0.00930 -1.27767 D35 2.95609 -0.00144 0.00000 0.00332 0.00190 2.95800 D36 0.00797 0.00122 0.00000 0.04736 0.04610 0.05407 D37 -0.52898 -0.00401 0.00000 -0.06399 -0.06397 -0.59295 D38 2.80608 -0.00135 0.00000 -0.01994 -0.01978 2.78630 D39 -1.03177 0.00138 0.00000 0.01972 0.01979 -1.01198 D40 -3.04962 0.00064 0.00000 0.00251 0.00248 -3.04714 D41 3.11524 0.00252 0.00000 0.03851 0.03823 -3.12972 D42 1.09740 0.00178 0.00000 0.02130 0.02092 1.11831 D43 1.10229 0.00199 0.00000 0.02096 0.02114 1.12343 D44 -0.91555 0.00124 0.00000 0.00374 0.00383 -0.91173 D45 2.69324 0.00363 0.00000 0.06455 0.06449 2.75772 D46 -1.59187 0.00249 0.00000 0.05349 0.05343 -1.53845 D47 0.52069 0.00327 0.00000 0.06065 0.06035 0.58103 D48 0.96994 -0.00124 0.00000 0.00284 0.00300 0.97293 D49 2.96801 -0.00238 0.00000 -0.00821 -0.00806 2.95995 D50 -1.20261 -0.00160 0.00000 -0.00105 -0.00114 -1.20376 D51 0.80682 0.00111 0.00000 0.01787 0.01806 0.82488 D52 2.80490 -0.00003 0.00000 0.00682 0.00700 2.81190 D53 -1.36573 0.00075 0.00000 0.01398 0.01392 -1.35181 D54 -0.76950 0.00079 0.00000 -0.00614 -0.00641 -0.77591 D55 1.22858 -0.00035 0.00000 -0.01720 -0.01747 1.21111 D56 -2.94205 0.00043 0.00000 -0.01004 -0.01055 -2.95260 D57 0.01149 -0.00001 0.00000 -0.00907 -0.00897 0.00252 D58 -1.66169 0.00519 0.00000 -0.02111 -0.01999 -1.68168 D59 1.94077 0.00649 0.00000 0.04463 0.04419 1.98496 D60 1.58009 -0.00492 0.00000 0.03212 0.03068 1.61077 D61 -0.09309 0.00028 0.00000 0.02007 0.01966 -0.07343 D62 -2.77382 0.00158 0.00000 0.08581 0.08384 -2.68997 D63 -1.91524 -0.00668 0.00000 -0.05522 -0.05479 -1.97003 D64 2.69476 -0.00147 0.00000 -0.06726 -0.06580 2.62896 D65 0.01403 -0.00017 0.00000 -0.00152 -0.00162 0.01241 D66 -1.99269 -0.00023 0.00000 -0.00927 -0.00866 -2.00135 D67 2.86999 -0.00324 0.00000 -0.08466 -0.08712 2.78287 D68 -0.00815 0.00028 0.00000 -0.00168 -0.00129 -0.00944 D69 2.21607 -0.00243 0.00000 0.01478 0.01355 2.22962 D70 -0.34817 -0.00045 0.00000 0.00195 0.00171 -0.34645 D71 -1.39146 -0.00523 0.00000 -0.05864 -0.05949 -1.45095 D72 1.98412 0.00224 0.00000 0.02703 0.02682 2.01094 D73 -0.01404 0.00001 0.00000 0.00414 0.00390 -0.01014 D74 -2.80987 0.00349 0.00000 0.07492 0.07647 -2.73340 D75 -0.03814 0.00017 0.00000 -0.00356 -0.00341 -0.04155 D76 2.12608 -0.00129 0.00000 -0.01522 -0.01519 2.11089 D77 -2.13482 -0.00026 0.00000 -0.00374 -0.00353 -2.13835 D78 -2.20699 0.00155 0.00000 0.01121 0.01136 -2.19563 D79 -0.04277 0.00009 0.00000 -0.00045 -0.00043 -0.04319 D80 1.97951 0.00112 0.00000 0.01103 0.01123 1.99075 D81 2.05325 0.00040 0.00000 -0.00213 -0.00220 2.05105 D82 -2.06571 -0.00105 0.00000 -0.01379 -0.01398 -2.07969 D83 -0.04343 -0.00003 0.00000 -0.00231 -0.00232 -0.04575 D84 -2.03081 -0.00370 0.00000 -0.03173 -0.03181 -2.06262 D85 0.00872 0.00020 0.00000 -0.00491 -0.00450 0.00422 D86 2.03860 0.00437 0.00000 0.03358 0.03397 2.07257 D87 2.04011 0.00375 0.00000 0.03170 0.03171 2.07182 D88 -0.00060 -0.00027 0.00000 0.00409 0.00362 0.00302 D89 -2.03109 -0.00450 0.00000 -0.03499 -0.03540 -2.06649 Item Value Threshold Converged? Maximum Force 0.018116 0.000450 NO RMS Force 0.003878 0.000300 NO Maximum Displacement 0.202570 0.001800 NO RMS Displacement 0.034106 0.001200 NO Predicted change in Energy=-7.781317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.092536 0.623823 -0.724988 2 6 0 1.221080 1.353370 0.052256 3 6 0 1.103389 -1.359293 0.180965 4 6 0 2.039960 -0.787732 -0.655561 5 1 0 2.661786 1.091203 -1.524479 6 6 0 -0.684134 0.637667 -1.016106 7 1 0 -0.306441 1.308971 -1.758042 8 6 0 -0.692768 -0.733045 -0.924307 9 1 0 -0.372097 -1.494142 -1.604887 10 1 0 0.917664 -2.431500 0.132109 11 1 0 1.107122 2.423382 -0.113948 12 6 0 0.712205 -0.695321 1.481786 13 1 0 -0.271793 -1.059567 1.791865 14 1 0 1.410281 -1.047926 2.254210 15 6 0 0.748303 0.855204 1.397014 16 1 0 -0.228602 1.295818 1.620685 17 1 0 1.429628 1.257052 2.160799 18 6 0 -2.437596 0.056116 0.309428 19 1 0 -2.392110 0.126418 1.399873 20 8 0 -1.769973 -1.139661 -0.117502 21 8 0 -1.738922 1.171517 -0.264021 22 1 0 -3.469185 0.047488 -0.060701 23 1 0 2.567295 -1.374774 -1.402860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376875 0.000000 3 C 2.394141 2.718264 0.000000 4 C 1.414238 2.399143 1.379719 0.000000 5 H 1.087049 2.151851 3.367799 2.161499 0.000000 6 C 2.791924 2.298580 2.935314 3.095553 3.414575 7 H 2.700319 2.369065 3.587061 3.334251 2.985355 8 C 3.104632 2.994932 2.199998 2.746456 3.865374 9 H 3.366662 3.659598 2.320455 2.686681 3.986843 10 H 3.383775 3.797851 1.089269 2.140548 4.265639 11 H 2.140754 1.088823 3.794156 3.387445 2.486218 12 C 2.918100 2.549440 1.511958 2.517881 4.003768 13 H 3.841667 3.328238 2.139149 3.377572 4.922381 14 H 3.483652 3.263528 2.118838 2.988472 4.518918 15 C 2.522577 1.509987 2.551246 2.929280 3.500320 16 H 3.367706 2.136553 3.301001 3.829993 4.276478 17 H 3.027903 2.121019 3.297186 3.533487 3.889344 18 C 4.681282 3.890361 3.815555 4.657445 5.517093 19 H 4.987434 4.046803 3.988933 4.970284 5.918150 20 O 4.289276 3.897488 2.897158 3.863800 5.157210 21 O 3.897760 2.982401 3.831677 4.274566 4.578366 22 H 5.630825 4.869977 4.790185 5.603761 6.389115 23 H 2.163168 3.372303 2.156795 1.086810 2.470781 6 7 8 9 10 6 C 0.000000 7 H 1.069472 0.000000 8 C 1.373809 2.239239 0.000000 9 H 2.233526 2.808062 1.070180 0.000000 10 H 3.647457 4.366031 2.567928 2.357812 0.000000 11 H 2.685381 2.437851 3.722811 4.444995 4.864804 12 C 3.156910 3.943515 2.786513 3.367695 2.208655 13 H 3.306861 4.267670 2.767929 3.425907 2.460040 14 H 4.233529 4.959865 3.824256 4.274179 2.580748 15 C 2.814667 3.357494 3.160341 3.973176 3.525775 16 H 2.755602 3.379649 3.287662 4.267174 4.174048 17 H 3.865793 4.286484 4.240629 4.999567 4.240649 18 C 2.273735 3.222715 2.278004 3.214682 4.180603 19 H 3.002584 3.964955 3.004705 3.966768 4.370900 20 O 2.268354 3.290759 1.405931 2.071720 2.992415 21 O 1.401145 2.074366 2.271074 3.282053 4.494008 22 H 3.002935 3.804636 3.010572 3.788547 5.042520 23 H 3.843344 3.948038 3.356909 2.948744 2.488792 11 12 13 14 15 11 H 0.000000 12 C 3.525427 0.000000 13 H 4.202911 1.094109 0.000000 14 H 4.213081 1.099218 1.744497 0.000000 15 C 2.207021 1.553260 2.205187 2.189726 0.000000 16 H 2.462623 2.206591 2.361991 2.929236 1.094766 17 H 2.576589 2.188040 2.897873 2.306951 1.099570 18 C 4.283482 3.443882 2.851854 4.450533 3.459962 19 H 4.451103 3.212278 2.460886 4.070276 3.223868 20 O 4.579625 2.986028 2.428300 3.968305 3.551754 21 O 3.112821 3.541320 3.369996 4.602705 3.007554 22 H 5.156578 4.518302 3.857575 5.510711 4.534815 23 H 4.268418 3.496312 4.285563 3.849633 4.015075 16 17 18 19 20 16 H 0.000000 17 H 1.744406 0.000000 18 C 2.852351 4.452555 0.000000 19 H 2.469214 4.057465 1.093656 0.000000 20 O 3.365810 4.601341 1.434529 2.071820 0.000000 21 O 2.418395 3.990837 1.435656 2.070611 2.316026 22 H 3.858337 5.513300 1.096014 1.816480 2.073613 23 H 4.908251 4.573889 5.479809 5.891060 4.529825 21 22 23 21 O 0.000000 22 H 2.073305 0.000000 23 H 5.130698 6.345338 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 -2.084085 -0.650291 -0.744288 2 6 0 -1.217602 -1.359256 0.057186 3 6 0 -1.119201 1.356074 0.136288 4 6 0 -2.041576 0.762639 -0.700781 5 1 0 -2.640312 -1.136391 -1.541779 6 6 0 0.696015 -0.650841 -1.000967 7 1 0 0.331941 -1.338456 -1.734728 8 6 0 0.694575 0.721376 -0.934865 9 1 0 0.377419 1.467413 -1.633526 10 1 0 -0.939878 2.428407 0.069560 11 1 0 -1.094619 -2.431400 -0.087452 12 6 0 -0.739868 0.719233 1.454073 13 1 0 0.237812 1.095855 1.769310 14 1 0 -1.449757 1.081520 2.211096 15 6 0 -0.764804 -0.832815 1.398042 16 1 0 0.212102 -1.262560 1.641942 17 1 0 -1.452919 -1.224881 2.160824 18 6 0 2.429068 -0.032748 0.334833 19 1 0 2.370514 -0.082923 1.425767 20 8 0 1.759013 1.150291 -0.122680 21 8 0 1.744848 -1.163383 -0.226074 22 1 0 3.465092 -0.024089 -0.022694 23 1 0 -2.563414 1.332011 -1.465410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9163011 1.0495323 0.9780417 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 655.7208993099 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= 225 RedAO= T EigKep= 8.84D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.009167 0.005799 -0.003052 Ang= 1.29 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=329173426. 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) = -500.501279628 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0091 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 0.008995863 -0.009371482 0.000514617 2 6 -0.003277241 0.003739354 0.001271474 3 6 -0.002306869 -0.004246868 0.001930665 4 6 0.010329809 0.008953595 0.000232934 5 1 -0.000855708 0.001493677 -0.000146002 6 6 -0.006902046 0.015487709 0.005561280 7 1 -0.002991492 -0.003043388 -0.007227016 8 6 -0.007844578 -0.013924027 0.007303508 9 1 -0.003579534 0.002647266 -0.008320631 10 1 0.002762854 -0.000195181 0.001237781 11 1 0.002457602 0.000207052 0.000466072 12 6 0.001764331 -0.001407763 0.002776622 13 1 -0.000420637 0.000073542 -0.000283638 14 1 0.000084629 0.001342086 -0.000505565 15 6 0.001996611 0.001440325 0.002565744 16 1 -0.000325945 -0.000100759 -0.000252834 17 1 -0.000093729 -0.001214700 -0.000255451 18 6 0.008324201 -0.000784931 -0.006537278 19 1 -0.002631827 0.000111605 0.001692297 20 8 -0.001158648 0.008907615 -0.002410498 21 8 -0.000694185 -0.009020057 -0.001658940 22 1 -0.002608728 0.000180166 0.002070104 23 1 -0.001024735 -0.001274836 -0.000025245 ------------------------------------------------------------------- Cartesian Forces: Max 0.015487709 RMS 0.004741715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007420911 RMS 0.001813989 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.66D-03 DEPred=-7.78D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 5.0454D-01 1.1327D+00 Trust test= 1.24D+00 RLast= 3.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00654 0.01133 0.01637 0.01858 0.02182 Eigenvalues --- 0.02216 0.02454 0.02659 0.02867 0.03237 Eigenvalues --- 0.03562 0.04046 0.04255 0.04593 0.04825 Eigenvalues --- 0.05701 0.05714 0.06609 0.07138 0.07503 Eigenvalues --- 0.07904 0.07960 0.08177 0.08599 0.09243 Eigenvalues --- 0.09632 0.10881 0.11603 0.11642 0.11797 Eigenvalues --- 0.12272 0.12414 0.12980 0.14953 0.15608 Eigenvalues --- 0.15852 0.19575 0.20281 0.26055 0.28807 Eigenvalues --- 0.29260 0.31317 0.32047 0.32483 0.32516 Eigenvalues --- 0.32629 0.32704 0.33333 0.33427 0.33936 Eigenvalues --- 0.34749 0.34844 0.35294 0.35382 0.36298 Eigenvalues --- 0.36591 0.41343 0.41947 0.45857 0.45945 Eigenvalues --- 0.486441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.17530521D-03 EMin= 6.54199265D-03 Quartic linear search produced a step of 0.75048. Iteration 1 RMS(Cart)= 0.03262595 RMS(Int)= 0.00190873 Iteration 2 RMS(Cart)= 0.00120343 RMS(Int)= 0.00136602 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00136601 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136601 Iteration 1 RMS(Cart)= 0.00022780 RMS(Int)= 0.00009594 Iteration 2 RMS(Cart)= 0.00007704 RMS(Int)= 0.00010612 Iteration 3 RMS(Cart)= 0.00002661 RMS(Int)= 0.00011383 Iteration 4 RMS(Cart)= 0.00000973 RMS(Int)= 0.00011708 Iteration 5 RMS(Cart)= 0.00000402 RMS(Int)= 0.00011842 Iteration 6 RMS(Cart)= 0.00000196 RMS(Int)= 0.00011900 Iteration 7 RMS(Cart)= 0.00000108 RMS(Int)= 0.00011928 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00011943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60192 0.00704 0.02193 0.00428 0.02672 2.62864 R2 2.67252 -0.00425 -0.03457 0.00329 -0.03040 2.64212 R3 2.05422 0.00030 0.00169 0.00017 0.00186 2.05608 R4 4.34369 0.00471 0.00000 0.00000 0.00000 4.34369 R5 4.47688 0.00581 0.07189 0.11790 0.19173 4.66862 R6 2.05758 -0.00012 -0.00189 0.00084 -0.00106 2.05652 R7 2.85346 0.00136 0.00853 0.00254 0.01115 2.86461 R8 2.60729 0.00742 0.02183 0.00660 0.02875 2.63604 R9 4.15739 0.00419 0.00000 0.00000 0.00000 4.15739 R10 4.38502 0.00387 0.03166 0.06996 0.10164 4.48666 R11 2.05842 -0.00060 -0.00279 0.00213 -0.00033 2.05809 R12 2.85719 0.00135 0.00769 0.00247 0.00995 2.86714 R13 2.05377 0.00021 0.00233 -0.00078 0.00155 2.05533 R14 2.02101 0.00111 -0.00030 0.00718 0.00737 2.02838 R15 2.59612 0.00663 0.00458 0.02574 0.03026 2.62639 R16 2.64778 -0.00463 -0.01251 -0.00645 -0.01873 2.62905 R17 2.02235 0.00136 -0.00260 0.00661 0.00386 2.02621 R18 2.65682 -0.00407 -0.01210 -0.00479 -0.01668 2.64014 R19 4.45562 0.00333 0.04154 0.08800 0.13117 4.58679 R20 2.06757 0.00027 -0.02053 0.01719 -0.00334 2.06422 R21 2.07722 -0.00073 -0.01697 0.00918 -0.00779 2.06943 R22 2.93524 0.00010 0.01865 -0.00975 0.00873 2.94397 R23 2.06881 0.00020 -0.02084 0.01705 -0.00380 2.06501 R24 2.07789 -0.00068 -0.01620 0.00887 -0.00733 2.07055 R25 2.06671 0.00158 -0.00503 0.01183 0.00680 2.07351 R26 2.71087 -0.00392 -0.02682 -0.00299 -0.03036 2.68051 R27 2.71300 -0.00353 -0.02725 -0.00101 -0.02881 2.68419 R28 2.07117 0.00175 -0.00304 0.01118 0.00815 2.07931 A1 2.06873 0.00007 -0.00189 -0.00218 -0.00482 2.06391 A2 2.11624 -0.00171 -0.01070 -0.00979 -0.02056 2.09568 A3 2.07683 0.00147 0.00734 0.01044 0.01724 2.09407 A4 1.66820 0.00267 0.03569 0.01697 0.05243 1.72063 A5 1.53760 0.00160 0.02014 0.01101 0.03295 1.57055 A6 2.09529 -0.00006 -0.01775 -0.00065 -0.01939 2.07590 A7 2.12479 -0.00117 -0.00646 -0.01156 -0.02011 2.10468 A8 1.71964 -0.00028 0.00045 0.00627 0.00651 1.72614 A9 1.62251 -0.00045 0.00866 0.00168 0.01195 1.63446 A10 1.40432 0.00081 0.01021 0.01642 0.02783 1.43215 A11 2.06288 -0.00031 0.00923 -0.00091 0.00655 2.06943 A12 2.01240 0.00052 0.01024 0.00352 0.01230 2.02470 A13 1.70286 0.00259 0.03734 0.01732 0.05410 1.75696 A14 1.55988 0.00168 0.02481 0.01961 0.04480 1.60469 A15 2.09015 0.00004 -0.02141 -0.00155 -0.02388 2.06627 A16 2.11220 -0.00126 -0.00642 -0.01376 -0.02209 2.09011 A17 1.68954 -0.00080 0.00240 0.01110 0.01350 1.70304 A18 1.66694 -0.00058 0.00490 -0.00136 0.00490 1.67184 A19 2.12133 -0.00032 0.00505 -0.00461 0.00079 2.12212 A20 2.01168 0.00070 0.01135 0.00456 0.01439 2.02608 A21 2.05836 0.00003 -0.00567 0.00249 -0.00422 2.05413 A22 2.07983 0.00128 0.00792 0.00756 0.01497 2.09480 A23 2.12058 -0.00154 -0.00865 -0.01085 -0.01956 2.10102 A24 1.85961 -0.00116 -0.00959 -0.00406 -0.01449 1.84512 A25 1.82953 0.00341 0.03464 0.00110 0.03575 1.86528 A26 2.31157 -0.00300 -0.04281 -0.02533 -0.07064 2.24092 A27 1.98130 0.00385 0.02327 0.01143 0.02609 2.00739 A28 1.91724 -0.00171 -0.00217 -0.01039 -0.01321 1.90402 A29 1.88857 -0.00043 0.00097 0.00005 0.00098 1.88956 A30 1.82855 0.00303 0.03527 0.00386 0.03838 1.86693 A31 2.29856 -0.00235 -0.03981 -0.02103 -0.06176 2.23680 A32 1.90893 -0.00175 -0.00391 -0.00843 -0.01289 1.89603 A33 1.97017 0.00332 0.02161 0.00991 0.02640 1.99657 A34 1.54894 -0.00080 -0.01837 -0.03344 -0.05181 1.49713 A35 1.90744 -0.00019 -0.01087 0.00864 -0.00183 1.90561 A36 1.87486 0.00033 0.00156 0.00809 0.00967 1.88453 A37 1.96644 0.00029 -0.01080 0.00223 -0.00917 1.95727 A38 1.83922 0.00035 -0.00311 0.01353 0.01017 1.84939 A39 1.94840 -0.00024 0.01474 -0.01449 0.00036 1.94877 A40 1.92176 -0.00051 0.00866 -0.01641 -0.00766 1.91410 A41 1.96624 0.00035 -0.01064 0.00414 -0.00684 1.95940 A42 1.90558 -0.00027 -0.01007 0.00874 -0.00133 1.90425 A43 1.87972 0.00039 0.00201 0.00663 0.00893 1.88865 A44 1.94967 -0.00015 0.01612 -0.01522 0.00113 1.95080 A45 1.91910 -0.00059 0.00653 -0.01461 -0.00822 1.91088 A46 1.83788 0.00029 -0.00384 0.01156 0.00753 1.84541 A47 1.90812 0.00069 0.00782 0.00666 0.01467 1.92279 A48 1.90506 0.00072 0.00685 0.00817 0.01513 1.92020 A49 1.95667 -0.00273 -0.05045 -0.00206 -0.05243 1.90424 A50 1.87786 0.00067 0.01507 -0.01366 0.00070 1.87856 A51 1.90813 0.00039 0.01263 -0.00005 0.01186 1.91999 A52 1.90634 0.00040 0.01196 0.00040 0.01170 1.91804 A53 1.86114 0.00134 -0.00410 0.01556 0.01224 1.87338 A54 1.85953 0.00145 -0.00486 0.01695 0.01291 1.87244 D1 -1.13991 0.00059 0.01311 0.00832 0.02087 -1.11904 D2 -1.58297 0.00120 0.02183 0.01645 0.03983 -1.54314 D3 -2.94141 -0.00071 -0.00606 -0.00939 -0.01380 -2.95522 D4 0.55271 0.00155 0.04519 0.01908 0.06378 0.61649 D5 1.77870 -0.00010 -0.01590 0.00185 -0.01475 1.76396 D6 1.33564 0.00051 -0.00718 0.00998 0.00421 1.33985 D7 -0.02280 -0.00140 -0.03507 -0.01586 -0.04942 -0.07222 D8 -2.81186 0.00086 0.01618 0.01262 0.02816 -2.78370 D9 0.01203 0.00005 0.00059 -0.00339 -0.00261 0.00942 D10 2.92167 -0.00125 -0.03361 -0.00866 -0.04362 2.87805 D11 -2.91170 0.00113 0.03084 0.00552 0.03788 -2.87382 D12 -0.00207 -0.00017 -0.00336 0.00025 -0.00312 -0.00519 D13 1.00100 -0.00088 -0.00573 0.00262 -0.00259 0.99842 D14 3.03304 -0.00175 0.00364 -0.01046 -0.00774 3.02530 D15 3.12268 -0.00038 -0.01594 0.00725 -0.00780 3.11488 D16 -1.12847 -0.00124 -0.00658 -0.00582 -0.01295 -1.14142 D17 -1.13355 0.00004 -0.00383 0.01198 0.00808 -1.12547 D18 0.89849 -0.00083 0.00553 -0.00109 0.00293 0.90142 D19 -0.50703 -0.00160 -0.03969 -0.01572 -0.05491 -0.56194 D20 -2.68382 -0.00145 -0.04538 -0.00547 -0.05056 -2.73438 D21 1.61231 -0.00186 -0.03681 -0.02688 -0.06344 1.54888 D22 1.21083 0.00112 0.00733 0.00379 0.01108 1.22190 D23 -0.96597 0.00127 0.00164 0.01403 0.01543 -0.95053 D24 -2.95302 0.00086 0.01021 -0.00737 0.00255 -2.95046 D25 1.35521 -0.00049 -0.00918 -0.00974 -0.01897 1.33625 D26 -0.82158 -0.00034 -0.01486 0.00051 -0.01461 -0.83619 D27 -2.80863 -0.00075 -0.00630 -0.02090 -0.02749 -2.83612 D28 2.97147 0.00066 0.01337 0.01211 0.02626 2.99774 D29 0.79468 0.00080 0.00768 0.02236 0.03062 0.82530 D30 -1.19237 0.00040 0.01625 0.00095 0.01774 -1.17463 D31 1.17195 -0.00090 -0.01982 -0.00886 -0.02883 1.14311 D32 -1.73198 0.00003 0.01334 -0.00609 0.00748 -1.72450 D33 1.62626 -0.00125 -0.02619 -0.01201 -0.03833 1.58793 D34 -1.27767 -0.00032 0.00698 -0.00924 -0.00202 -1.27969 D35 2.95800 -0.00025 0.00143 0.01448 0.01304 2.97104 D36 0.05407 0.00068 0.03460 0.01724 0.04935 0.10342 D37 -0.59295 -0.00154 -0.04801 -0.01481 -0.06261 -0.65556 D38 2.78630 -0.00061 -0.01484 -0.01204 -0.02629 2.76001 D39 -1.01198 0.00102 0.01485 0.01703 0.03197 -0.98001 D40 -3.04714 0.00172 0.00186 0.02476 0.02678 -3.02036 D41 -3.12972 0.00059 0.02869 0.01228 0.04009 -3.08963 D42 1.11831 0.00129 0.01570 0.02001 0.03490 1.15321 D43 1.12343 0.00011 0.01587 0.00603 0.02207 1.14550 D44 -0.91173 0.00081 0.00287 0.01375 0.01688 -0.89485 D45 2.75772 0.00118 0.04840 0.00678 0.05469 2.81242 D46 -1.53845 0.00167 0.04010 0.03113 0.07080 -1.46764 D47 0.58103 0.00143 0.04529 0.01751 0.06207 0.64310 D48 0.97293 -0.00124 0.00225 -0.00979 -0.00705 0.96588 D49 2.95995 -0.00075 -0.00605 0.01456 0.00906 2.96901 D50 -1.20376 -0.00098 -0.00086 0.00094 0.00032 -1.20344 D51 0.82488 0.00013 0.01355 -0.00573 0.00812 0.83300 D52 2.81190 0.00061 0.00525 0.01862 0.02423 2.83612 D53 -1.35181 0.00038 0.01044 0.00500 0.01549 -1.33632 D54 -0.77591 -0.00018 -0.00481 -0.02238 -0.02751 -0.80342 D55 1.21111 0.00030 -0.01311 0.00197 -0.01140 1.19971 D56 -2.95260 0.00007 -0.00792 -0.01165 -0.02014 -2.97274 D57 0.00252 -0.00007 -0.00673 -0.00970 -0.01623 -0.01371 D58 -1.68168 0.00159 -0.01500 -0.05077 -0.06272 -1.74439 D59 1.98496 0.00237 0.03316 -0.00945 0.02283 2.00779 D60 1.61077 -0.00122 0.02303 0.06169 0.08053 1.69130 D61 -0.07343 0.00043 0.01476 0.02062 0.03404 -0.03939 D62 -2.68997 0.00122 0.06292 0.06194 0.11958 -2.57039 D63 -1.97003 -0.00262 -0.04112 -0.00393 -0.04404 -2.01407 D64 2.62896 -0.00097 -0.04938 -0.04499 -0.09053 2.53843 D65 0.01241 -0.00019 -0.00122 -0.00367 -0.00499 0.00742 D66 -2.00135 0.00077 -0.00650 0.02699 0.02241 -1.97894 D67 2.78287 -0.00228 -0.06538 -0.04295 -0.11338 2.66949 D68 -0.00944 0.00042 -0.00097 0.01817 0.01778 0.00834 D69 2.22962 -0.00076 0.01017 0.02122 0.02753 2.25715 D70 -0.34645 -0.00032 0.00129 0.00750 0.00785 -0.33860 D71 -1.45095 -0.00278 -0.04465 -0.02571 -0.07269 -1.52364 D72 2.01094 0.00013 0.02013 -0.01442 0.00494 2.01588 D73 -0.01014 -0.00013 0.00292 -0.01258 -0.01004 -0.02018 D74 -2.73340 0.00203 0.05739 0.02932 0.08948 -2.64392 D75 -0.04155 0.00003 -0.00256 -0.00349 -0.00570 -0.04724 D76 2.11089 -0.00017 -0.01140 -0.00045 -0.01169 2.09920 D77 -2.13835 -0.00028 -0.00265 -0.00452 -0.00687 -2.14522 D78 -2.19563 0.00026 0.00852 -0.00551 0.00326 -2.19238 D79 -0.04319 0.00005 -0.00032 -0.00247 -0.00273 -0.04593 D80 1.99075 -0.00005 0.00843 -0.00654 0.00209 1.99284 D81 2.05105 0.00029 -0.00165 -0.00311 -0.00471 2.04634 D82 -2.07969 0.00008 -0.01049 -0.00006 -0.01070 -2.09039 D83 -0.04575 -0.00002 -0.00174 -0.00414 -0.00588 -0.05163 D84 -2.06262 -0.00122 -0.02387 0.01789 -0.00599 -2.06861 D85 0.00422 0.00040 -0.00338 0.02352 0.02090 0.02512 D86 2.07257 0.00148 0.02550 0.01617 0.04204 2.11462 D87 2.07182 0.00112 0.02380 -0.02079 0.00291 2.07472 D88 0.00302 -0.00047 0.00271 -0.02547 -0.02367 -0.02065 D89 -2.06649 -0.00154 -0.02657 -0.01785 -0.04489 -2.11139 Item Value Threshold Converged? Maximum Force 0.007288 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.148186 0.001800 NO RMS Displacement 0.032795 0.001200 NO Predicted change in Energy=-3.751942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.136035 0.618177 -0.698868 2 6 0 1.213510 1.344281 0.047217 3 6 0 1.105402 -1.355707 0.170057 4 6 0 2.087881 -0.777636 -0.633940 5 1 0 2.704646 1.106494 -1.487564 6 6 0 -0.705752 0.648593 -1.009157 7 1 0 -0.382296 1.251148 -1.836458 8 6 0 -0.713660 -0.737033 -0.901507 9 1 0 -0.428022 -1.460484 -1.639542 10 1 0 0.950878 -2.431870 0.105868 11 1 0 1.122266 2.414844 -0.125668 12 6 0 0.734036 -0.705940 1.489852 13 1 0 -0.242565 -1.076098 1.809916 14 1 0 1.448129 -1.046572 2.247003 15 6 0 0.760212 0.849489 1.406489 16 1 0 -0.215123 1.284301 1.638388 17 1 0 1.448758 1.244445 2.161770 18 6 0 -2.462179 0.069502 0.297326 19 1 0 -2.445182 0.154317 1.391165 20 8 0 -1.801431 -1.117221 -0.111501 21 8 0 -1.775269 1.167303 -0.286245 22 1 0 -3.507269 0.056093 -0.046654 23 1 0 2.614621 -1.375357 -1.374359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391015 0.000000 3 C 2.390282 2.704942 0.000000 4 C 1.398151 2.393957 1.394935 0.000000 5 H 1.088032 2.153040 3.371605 2.158476 0.000000 6 C 2.858838 2.298581 2.947548 3.159004 3.474098 7 H 2.834916 2.470526 3.610407 3.415229 3.109961 8 C 3.162027 2.990974 2.199998 2.814582 3.927705 9 H 3.432212 3.661487 2.374239 2.794152 4.052910 10 H 3.369715 3.785727 1.089093 2.139294 4.258490 11 H 2.141097 1.088265 3.782167 3.373823 2.463831 12 C 2.917084 2.552351 1.517224 2.519629 4.004151 13 H 3.849974 3.329489 2.141106 3.390058 4.931849 14 H 3.452935 3.257343 2.127612 2.963350 4.490158 15 C 2.525653 1.515889 2.551628 2.928070 3.496057 16 H 3.381483 2.139255 3.296881 3.836520 4.281149 17 H 3.007958 2.129940 3.293266 3.509029 3.861854 18 C 4.736773 3.898500 3.843833 4.721012 5.563925 19 H 5.056772 4.075320 4.046964 5.051558 5.976156 20 O 4.342837 3.895388 2.930158 3.938910 5.209912 21 O 3.971158 3.012527 3.856431 4.339080 4.638589 22 H 5.708607 4.894281 4.828755 5.687329 6.462774 23 H 2.158589 3.373488 2.159479 1.087633 2.486061 6 7 8 9 10 6 C 0.000000 7 H 1.073370 0.000000 8 C 1.389824 2.221891 0.000000 9 H 2.218721 2.719157 1.072224 0.000000 10 H 3.671097 4.372025 2.580302 2.427223 0.000000 11 H 2.691068 2.558260 3.729193 4.439975 4.855267 12 C 3.186346 4.017553 2.795601 3.422400 2.222896 13 H 3.337106 4.328007 2.772852 3.475760 2.483184 14 H 4.256215 5.030371 3.831743 4.335492 2.598224 15 C 2.832801 3.461699 3.164837 4.003271 3.534867 16 H 2.766648 3.479023 3.284113 4.280654 4.185463 17 H 3.879657 4.397571 4.240987 5.028809 4.241451 18 C 2.264350 3.205501 2.268264 3.198454 4.235856 19 H 3.005240 3.984481 3.008158 3.982674 4.457978 20 O 2.263713 3.255548 1.397104 2.083024 3.057900 21 O 1.391233 2.085801 2.265405 3.248346 4.532072 22 H 3.020921 3.794340 3.027222 3.784053 5.107670 23 H 3.905717 4.011680 3.421768 3.055363 2.464819 11 12 13 14 15 11 H 0.000000 12 C 3.535523 0.000000 13 H 4.218523 1.092341 0.000000 14 H 4.209176 1.095096 1.746529 0.000000 15 C 2.220119 1.557881 2.208212 2.185118 0.000000 16 H 2.485685 2.209984 2.366783 2.927420 1.092757 17 H 2.590136 2.183187 2.892974 2.292602 1.095690 18 C 4.304393 3.498460 2.920105 4.509697 3.496059 19 H 4.487477 3.295027 2.557497 4.163227 3.279946 20 O 4.585160 3.026892 2.474590 4.015864 3.568509 21 O 3.158775 3.600024 3.431606 4.659279 3.065130 22 H 5.196397 4.574955 3.922626 5.570700 4.577389 23 H 4.260513 3.491192 4.288668 3.818778 4.015207 16 17 18 19 20 16 H 0.000000 17 H 1.744711 0.000000 18 C 2.885038 4.489106 0.000000 19 H 2.512200 4.116428 1.097253 0.000000 20 O 3.368352 4.616162 1.418464 2.071045 0.000000 21 O 2.480314 4.048837 1.420411 2.070900 2.291347 22 H 3.896933 5.554415 1.100325 1.790251 2.071414 23 H 4.915066 4.552670 5.536790 5.965704 4.600321 21 22 23 21 O 0.000000 22 H 2.071718 0.000000 23 H 5.188473 6.425682 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 -2.118417 -0.681364 -0.721765 2 6 0 -1.202647 -1.356023 0.078936 3 6 0 -1.135097 1.348062 0.070676 4 6 0 -2.091260 0.716521 -0.724780 5 1 0 -2.662451 -1.216281 -1.497461 6 6 0 0.729717 -0.684119 -0.968915 7 1 0 0.433210 -1.331322 -1.772243 8 6 0 0.715834 0.705080 -0.929633 9 1 0 0.436589 1.387085 -1.708451 10 1 0 -0.994260 2.421990 -0.043203 11 1 0 -1.092605 -2.432279 -0.038901 12 6 0 -0.784127 0.769463 1.428620 13 1 0 0.179835 1.169548 1.750980 14 1 0 -1.519585 1.136008 2.152486 15 6 0 -0.786671 -0.788401 1.421577 16 1 0 0.189254 -1.196569 1.695599 17 1 0 -1.486254 -1.156182 2.180429 18 6 0 2.448367 -0.015255 0.344913 19 1 0 2.408227 -0.046580 1.440985 20 8 0 1.780333 1.139900 -0.136114 21 8 0 1.790042 -1.150579 -0.198423 22 1 0 3.500560 -0.002977 0.023273 23 1 0 -2.609711 1.269210 -1.504965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9333234 1.0245187 0.9577443 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.3084884662 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= 225 RedAO= T EigKep= 9.81D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.014955 0.003873 -0.003407 Ang= 1.81 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=329173426. 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) = -500.505714597 A.U. after 13 cycles NFock= 13 Conv=0.63D-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 0.000464609 0.001273915 -0.001063234 2 6 -0.004277311 0.000494481 -0.000626179 3 6 -0.002418649 -0.001045645 -0.000338644 4 6 0.000068146 -0.000885778 -0.000345751 5 1 0.000529224 -0.000036207 0.000598118 6 6 0.004600489 0.006759174 0.003790286 7 1 -0.002189473 -0.000309397 -0.003276220 8 6 0.003551412 -0.006842625 0.005082113 9 1 -0.003794100 0.000200776 -0.005670216 10 1 0.001057403 -0.000067609 0.002441279 11 1 0.000947416 0.000408490 0.001450893 12 6 0.000469833 0.000177094 -0.001912782 13 1 -0.001459552 -0.000057349 0.000645994 14 1 0.001193946 -0.000158456 0.000868088 15 6 0.001064383 -0.000507007 -0.001953425 16 1 -0.001541017 0.000294535 0.000468915 17 1 0.001040884 0.000332264 0.000828921 18 6 -0.003382785 0.000036325 0.001899725 19 1 0.001488975 0.000072560 0.000790004 20 8 0.001192639 -0.002129819 -0.001604947 21 8 0.001057295 0.002053224 -0.001751164 22 1 -0.000202639 -0.000018955 -0.000947183 23 1 0.000538871 -0.000043990 0.000625411 ------------------------------------------------------------------- Cartesian Forces: Max 0.006842625 RMS 0.002168078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005871677 RMS 0.000851516 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 Update second derivatives using D2CorX and points 2 3 DE= -4.43D-03 DEPred=-3.75D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 8.4853D-01 1.4404D+00 Trust test= 1.18D+00 RLast= 4.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00662 0.01118 0.01530 0.01685 0.01903 Eigenvalues --- 0.02185 0.02492 0.02701 0.02897 0.03301 Eigenvalues --- 0.03640 0.04103 0.04438 0.04617 0.04854 Eigenvalues --- 0.05624 0.06043 0.06668 0.07076 0.07478 Eigenvalues --- 0.07839 0.07891 0.08096 0.08462 0.09164 Eigenvalues --- 0.09978 0.10629 0.11201 0.11690 0.11845 Eigenvalues --- 0.12224 0.12353 0.12997 0.14613 0.15511 Eigenvalues --- 0.15744 0.19486 0.20413 0.26058 0.28813 Eigenvalues --- 0.29336 0.31399 0.32156 0.32475 0.32490 Eigenvalues --- 0.32575 0.32708 0.33123 0.33505 0.33936 Eigenvalues --- 0.34735 0.34842 0.35297 0.35384 0.36301 Eigenvalues --- 0.36563 0.41313 0.42232 0.45686 0.45913 Eigenvalues --- 0.485781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.09557118D-03 EMin= 6.61540962D-03 Quartic linear search produced a step of 0.28354. Iteration 1 RMS(Cart)= 0.01773719 RMS(Int)= 0.00064995 Iteration 2 RMS(Cart)= 0.00039974 RMS(Int)= 0.00050097 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00050097 Iteration 1 RMS(Cart)= 0.00008682 RMS(Int)= 0.00003704 Iteration 2 RMS(Cart)= 0.00002929 RMS(Int)= 0.00004096 Iteration 3 RMS(Cart)= 0.00001032 RMS(Int)= 0.00004404 Iteration 4 RMS(Cart)= 0.00000403 RMS(Int)= 0.00004545 Iteration 5 RMS(Cart)= 0.00000185 RMS(Int)= 0.00004610 Iteration 6 RMS(Cart)= 0.00000098 RMS(Int)= 0.00004642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62864 0.00113 0.00758 0.00243 0.01015 2.63878 R2 2.64212 0.00206 -0.00862 0.00622 -0.00217 2.63995 R3 2.05608 -0.00017 0.00053 -0.00062 -0.00009 2.05599 R4 4.34369 -0.00272 0.00000 0.00000 0.00000 4.34369 R5 4.66862 0.00096 0.05436 0.06604 0.12105 4.78967 R6 2.05652 0.00009 -0.00030 0.00020 -0.00010 2.05643 R7 2.86461 -0.00064 0.00316 -0.00310 0.00008 2.86470 R8 2.63604 0.00094 0.00815 0.00225 0.01047 2.64652 R9 4.15739 -0.00234 0.00000 0.00000 0.00000 4.15739 R10 4.48666 0.00150 0.02882 0.05870 0.08761 4.57428 R11 2.05809 -0.00041 -0.00009 -0.00009 -0.00020 2.05789 R12 2.86714 -0.00020 0.00282 -0.00152 0.00126 2.86840 R13 2.05533 -0.00014 0.00044 -0.00037 0.00007 2.05539 R14 2.02838 0.00148 0.00209 0.00409 0.00641 2.03478 R15 2.62639 0.00587 0.00858 0.01291 0.02166 2.64804 R16 2.62905 -0.00047 -0.00531 -0.00030 -0.00549 2.62356 R17 2.02621 0.00166 0.00110 0.00388 0.00498 2.03119 R18 2.64014 -0.00075 -0.00473 -0.00129 -0.00591 2.63423 R19 4.58679 0.00165 0.03719 0.07990 0.11774 4.70452 R20 2.06422 0.00151 -0.00095 0.00343 0.00248 2.06671 R21 2.06943 0.00143 -0.00221 0.00419 0.00198 2.07141 R22 2.94397 0.00047 0.00248 0.00230 0.00476 2.94872 R23 2.06501 0.00159 -0.00108 0.00376 0.00268 2.06770 R24 2.07055 0.00135 -0.00208 0.00391 0.00183 2.07239 R25 2.07351 0.00082 0.00193 0.00150 0.00342 2.07693 R26 2.68051 0.00273 -0.00861 0.00798 -0.00093 2.67958 R27 2.68419 0.00279 -0.00817 0.00792 -0.00054 2.68365 R28 2.07931 0.00049 0.00231 0.00039 0.00270 2.08201 A1 2.06391 -0.00008 -0.00137 0.00031 -0.00122 2.06269 A2 2.09568 0.00019 -0.00583 0.00372 -0.00210 2.09359 A3 2.09407 -0.00001 0.00489 -0.00076 0.00404 2.09811 A4 1.72063 0.00042 0.01486 -0.00074 0.01390 1.73453 A5 1.57055 0.00016 0.00934 0.00042 0.01054 1.58109 A6 2.07590 0.00044 -0.00550 0.00429 -0.00159 2.07432 A7 2.10468 -0.00063 -0.00570 -0.00495 -0.01121 2.09347 A8 1.72614 0.00041 0.00184 0.00827 0.00994 1.73608 A9 1.63446 -0.00024 0.00339 0.00219 0.00635 1.64081 A10 1.43215 0.00051 0.00789 0.01346 0.02177 1.45393 A11 2.06943 0.00015 0.00186 -0.00169 -0.00066 2.06877 A12 2.02470 -0.00008 0.00349 -0.00345 -0.00041 2.02429 A13 1.75696 0.00053 0.01534 0.00030 0.01532 1.77228 A14 1.60469 0.00043 0.01270 0.00423 0.01710 1.62178 A15 2.06627 0.00059 -0.00677 0.00419 -0.00304 2.06323 A16 2.09011 -0.00082 -0.00626 -0.00653 -0.01326 2.07685 A17 1.70304 0.00019 0.00383 0.01078 0.01446 1.71750 A18 1.67184 -0.00029 0.00139 0.00188 0.00390 1.67575 A19 2.12212 0.00009 0.00022 -0.00235 -0.00213 2.11999 A20 2.02608 0.00002 0.00408 -0.00375 -0.00016 2.02592 A21 2.05413 0.00018 -0.00120 0.00265 0.00120 2.05534 A22 2.09480 -0.00005 0.00424 -0.00084 0.00335 2.09814 A23 2.10102 -0.00002 -0.00555 0.00213 -0.00338 2.09764 A24 1.84512 0.00016 -0.00411 0.00133 -0.00304 1.84208 A25 1.86528 -0.00048 0.01014 -0.00386 0.00632 1.87160 A26 2.24092 -0.00084 -0.02003 -0.01046 -0.03192 2.20901 A27 2.00739 0.00027 0.00740 -0.00887 -0.00503 2.00236 A28 1.90402 -0.00016 -0.00375 0.00049 -0.00359 1.90043 A29 1.88956 -0.00045 0.00028 -0.00080 -0.00050 1.88905 A30 1.86693 -0.00030 0.01088 -0.00246 0.00836 1.87529 A31 2.23680 -0.00067 -0.01751 -0.00910 -0.02720 2.20960 A32 1.89603 0.00008 -0.00366 0.00058 -0.00330 1.89273 A33 1.99657 0.00005 0.00749 -0.00889 -0.00366 1.99291 A34 1.49713 -0.00215 -0.01469 -0.02912 -0.04371 1.45341 A35 1.90561 0.00016 -0.00052 0.00392 0.00349 1.90909 A36 1.88453 -0.00020 0.00274 -0.00308 -0.00036 1.88417 A37 1.95727 0.00058 -0.00260 0.00266 -0.00009 1.95718 A38 1.84939 0.00020 0.00288 0.00017 0.00302 1.85240 A39 1.94877 -0.00043 0.00010 -0.00177 -0.00167 1.94709 A40 1.91410 -0.00031 -0.00217 -0.00211 -0.00419 1.90992 A41 1.95940 0.00060 -0.00194 0.00287 0.00086 1.96026 A42 1.90425 0.00012 -0.00038 0.00196 0.00155 1.90580 A43 1.88865 -0.00032 0.00253 -0.00320 -0.00061 1.88804 A44 1.95080 -0.00041 0.00032 -0.00140 -0.00106 1.94975 A45 1.91088 -0.00020 -0.00233 -0.00047 -0.00278 1.90811 A46 1.84541 0.00018 0.00214 -0.00002 0.00210 1.84751 A47 1.92279 -0.00041 0.00416 -0.00569 -0.00140 1.92140 A48 1.92020 -0.00049 0.00429 -0.00645 -0.00203 1.91816 A49 1.90424 0.00115 -0.01487 0.01400 -0.00085 1.90339 A50 1.87856 0.00052 0.00020 0.00139 0.00124 1.87979 A51 1.91999 -0.00037 0.00336 -0.00130 0.00204 1.92203 A52 1.91804 -0.00043 0.00332 -0.00228 0.00102 1.91906 A53 1.87338 -0.00023 0.00347 -0.00134 0.00229 1.87568 A54 1.87244 -0.00023 0.00366 -0.00169 0.00216 1.87460 D1 -1.11904 0.00016 0.00592 0.00081 0.00642 -1.11261 D2 -1.54314 -0.00008 0.01129 0.00544 0.01746 -1.52568 D3 -2.95522 -0.00072 -0.00391 -0.00984 -0.01345 -2.96867 D4 0.61649 -0.00003 0.01808 0.00171 0.01964 0.63613 D5 1.76396 0.00057 -0.00418 0.01471 0.01017 1.77412 D6 1.33985 0.00033 0.00119 0.01934 0.02120 1.36106 D7 -0.07222 -0.00031 -0.01401 0.00406 -0.00971 -0.08193 D8 -2.78370 0.00039 0.00798 0.01561 0.02338 -2.76032 D9 0.00942 0.00004 -0.00074 -0.00008 -0.00076 0.00866 D10 2.87805 0.00045 -0.01237 0.01610 0.00344 2.88150 D11 -2.87382 -0.00040 0.01074 -0.01465 -0.00357 -2.87739 D12 -0.00519 0.00001 -0.00088 0.00153 0.00063 -0.00456 D13 0.99842 -0.00010 -0.00073 0.00107 0.00056 0.99898 D14 3.02530 -0.00042 -0.00219 0.00048 -0.00209 3.02322 D15 3.11488 0.00059 -0.00221 0.00761 0.00569 3.12057 D16 -1.14142 0.00027 -0.00367 0.00702 0.00304 -1.13837 D17 -1.12547 0.00052 0.00229 0.00579 0.00821 -1.11726 D18 0.90142 0.00020 0.00083 0.00520 0.00556 0.90698 D19 -0.56194 -0.00012 -0.01557 -0.00140 -0.01689 -0.57883 D20 -2.73438 -0.00010 -0.01434 -0.00305 -0.01727 -2.75165 D21 1.54888 -0.00021 -0.01799 -0.00235 -0.02023 1.52865 D22 1.22190 0.00010 0.00314 -0.00187 0.00109 1.22300 D23 -0.95053 0.00012 0.00438 -0.00352 0.00071 -0.94982 D24 -2.95046 0.00001 0.00072 -0.00281 -0.00225 -2.95271 D25 1.33625 -0.00025 -0.00538 -0.00602 -0.01142 1.32482 D26 -0.83619 -0.00023 -0.00414 -0.00767 -0.01181 -0.84800 D27 -2.83612 -0.00035 -0.00779 -0.00697 -0.01477 -2.85089 D28 2.99774 0.00043 0.00745 0.00798 0.01547 3.01321 D29 0.82530 0.00045 0.00868 0.00633 0.01509 0.84039 D30 -1.17463 0.00033 0.00503 0.00704 0.01213 -1.16250 D31 1.14311 -0.00018 -0.00818 -0.00090 -0.00909 1.13402 D32 -1.72450 -0.00059 0.00212 -0.01666 -0.01439 -1.73889 D33 1.58793 0.00013 -0.01087 -0.00422 -0.01534 1.57258 D34 -1.27969 -0.00027 -0.00057 -0.01997 -0.02064 -1.30033 D35 2.97104 0.00056 0.00370 0.01347 0.01643 2.98747 D36 0.10342 0.00016 0.01399 -0.00229 0.01113 0.11455 D37 -0.65556 0.00010 -0.01775 -0.00121 -0.01889 -0.67445 D38 2.76001 -0.00031 -0.00746 -0.01697 -0.02419 2.73582 D39 -0.98001 0.00035 0.00906 0.00445 0.01348 -0.96653 D40 -3.02036 0.00064 0.00759 0.00547 0.01321 -3.00715 D41 -3.08963 -0.00048 0.01137 -0.00326 0.00785 -3.08178 D42 1.15321 -0.00018 0.00989 -0.00223 0.00758 1.16079 D43 1.14550 -0.00047 0.00626 -0.00177 0.00444 1.14994 D44 -0.89485 -0.00018 0.00478 -0.00074 0.00417 -0.89068 D45 2.81242 0.00001 0.01551 0.00423 0.01951 2.83193 D46 -1.46764 0.00022 0.02008 0.00481 0.02469 -1.44295 D47 0.64310 0.00005 0.01760 0.00178 0.01918 0.66228 D48 0.96588 -0.00021 -0.00200 0.00445 0.00264 0.96853 D49 2.96901 -0.00001 0.00257 0.00504 0.00782 2.97683 D50 -1.20344 -0.00018 0.00009 0.00200 0.00231 -1.20113 D51 0.83300 0.00005 0.00230 0.00609 0.00844 0.84144 D52 2.83612 0.00026 0.00687 0.00667 0.01362 2.84975 D53 -1.33632 0.00009 0.00439 0.00364 0.00811 -1.32821 D54 -0.80342 -0.00028 -0.00780 -0.00797 -0.01574 -0.81916 D55 1.19971 -0.00007 -0.00323 -0.00738 -0.01057 1.18914 D56 -2.97274 -0.00024 -0.00571 -0.01042 -0.01608 -2.98881 D57 -0.01371 -0.00012 -0.00460 -0.00250 -0.00709 -0.02079 D58 -1.74439 -0.00157 -0.01778 -0.03897 -0.05568 -1.80007 D59 2.00779 -0.00067 0.00647 -0.00552 0.00076 2.00854 D60 1.69130 0.00171 0.02283 0.04025 0.06150 1.75280 D61 -0.03939 0.00027 0.00965 0.00378 0.01291 -0.02648 D62 -2.57039 0.00117 0.03391 0.03723 0.06934 -2.50105 D63 -2.01407 0.00042 -0.01249 0.00105 -0.01118 -2.02525 D64 2.53843 -0.00102 -0.02567 -0.03541 -0.05976 2.47866 D65 0.00742 -0.00012 -0.00141 -0.00197 -0.00333 0.00409 D66 -1.97894 0.00042 0.00635 0.01518 0.02211 -1.95683 D67 2.66949 -0.00119 -0.03215 -0.01949 -0.05286 2.61663 D68 0.00834 0.00028 0.00504 0.01499 0.02005 0.02839 D69 2.25715 0.00063 0.00781 0.01654 0.02282 2.27996 D70 -0.33860 -0.00007 0.00223 0.00527 0.00690 -0.33170 D71 -1.52364 -0.00032 -0.02061 -0.01584 -0.03683 -1.56047 D72 2.01588 -0.00072 0.00140 -0.01379 -0.01263 2.00325 D73 -0.02018 -0.00008 -0.00285 -0.01184 -0.01478 -0.03496 D74 -2.64392 0.00096 0.02537 0.01716 0.04309 -2.60083 D75 -0.04724 -0.00005 -0.00162 -0.00109 -0.00261 -0.04985 D76 2.09920 0.00025 -0.00331 0.00256 -0.00073 2.09848 D77 -2.14522 0.00010 -0.00195 0.00141 -0.00050 -2.14572 D78 -2.19238 -0.00036 0.00092 -0.00686 -0.00585 -2.19823 D79 -0.04593 -0.00006 -0.00078 -0.00321 -0.00398 -0.04990 D80 1.99284 -0.00021 0.00059 -0.00437 -0.00375 1.98908 D81 2.04634 -0.00014 -0.00133 -0.00467 -0.00594 2.04040 D82 -2.09039 0.00016 -0.00303 -0.00102 -0.00406 -2.09445 D83 -0.05163 0.00001 -0.00167 -0.00218 -0.00384 -0.05547 D84 -2.06861 0.00078 -0.00170 0.03120 0.02956 -2.03905 D85 0.02512 0.00026 0.00593 0.02093 0.02704 0.05216 D86 2.11462 -0.00015 0.01192 0.01827 0.03020 2.14482 D87 2.07472 -0.00080 0.00082 -0.03187 -0.03112 2.04360 D88 -0.02065 -0.00033 -0.00671 -0.02210 -0.02900 -0.04965 D89 -2.11139 0.00004 -0.01273 -0.02006 -0.03281 -2.14420 Item Value Threshold Converged? Maximum Force 0.005627 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.091935 0.001800 NO RMS Displacement 0.017777 0.001200 NO Predicted change in Energy=-7.538807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.147442 0.619919 -0.686110 2 6 0 1.206069 1.345431 0.046925 3 6 0 1.101411 -1.358817 0.165956 4 6 0 2.100296 -0.774862 -0.623069 5 1 0 2.730471 1.113559 -1.460772 6 6 0 -0.710782 0.653813 -1.016477 7 1 0 -0.430029 1.224842 -1.885108 8 6 0 -0.720208 -0.742820 -0.902797 9 1 0 -0.470432 -1.450166 -1.672597 10 1 0 0.963539 -2.437429 0.106948 11 1 0 1.125328 2.418023 -0.118114 12 6 0 0.736237 -0.710883 1.489143 13 1 0 -0.238432 -1.082052 1.818280 14 1 0 1.459810 -1.046741 2.240924 15 6 0 0.758541 0.847186 1.406895 16 1 0 -0.218246 1.279113 1.644698 17 1 0 1.451517 1.240525 2.160374 18 6 0 -2.460203 0.075635 0.298467 19 1 0 -2.416418 0.166225 1.392918 20 8 0 -1.810882 -1.114111 -0.118107 21 8 0 -1.785183 1.169901 -0.304595 22 1 0 -3.514993 0.063094 -0.019531 23 1 0 2.642775 -1.374317 -1.350662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396385 0.000000 3 C 2.394910 2.708889 0.000000 4 C 1.397000 2.396701 1.400477 0.000000 5 H 1.087983 2.156552 3.378273 2.159862 0.000000 6 C 2.877453 2.298582 2.955144 3.177742 3.500141 7 H 2.906353 2.534583 3.636959 3.463250 3.190801 8 C 3.182362 2.995548 2.199996 2.834522 3.957861 9 H 3.480183 3.685482 2.420602 2.857654 4.106500 10 H 3.373120 3.791102 1.088988 2.142258 4.264893 11 H 2.144881 1.088214 3.787584 3.376397 2.465936 12 C 2.914491 2.555223 1.517891 2.515192 4.000945 13 H 3.855005 3.334210 2.145215 3.394731 4.938348 14 H 3.437749 3.255842 2.128693 2.947304 4.470351 15 C 2.522175 1.515932 2.554200 2.924398 3.490412 16 H 3.385806 2.141484 3.299522 3.838909 4.285591 17 H 2.995319 2.130240 3.294974 3.497178 3.842466 18 C 4.742998 3.888085 3.841914 4.729770 5.578110 19 H 5.035575 4.040376 4.025706 5.034933 5.960827 20 O 4.358648 3.895969 2.936328 3.958205 5.233465 21 O 3.989182 3.016946 3.866297 4.356659 4.661658 22 H 5.728661 4.892570 4.833986 5.709457 6.495112 23 H 2.159620 3.378520 2.162447 1.087668 2.491855 6 7 8 9 10 6 C 0.000000 7 H 1.076761 0.000000 8 C 1.401284 2.218294 0.000000 9 H 2.216978 2.683740 1.074858 0.000000 10 H 3.690693 4.395742 2.593509 2.489526 0.000000 11 H 2.700147 2.639145 3.743349 4.463828 4.863357 12 C 3.199124 4.061130 2.800649 3.463985 2.223307 13 H 3.357408 4.367328 2.784142 3.517890 2.492075 14 H 4.267788 5.075010 3.837686 4.382264 2.595025 15 C 2.840605 3.520313 3.170094 4.033792 3.538444 16 H 2.777668 3.536570 3.290883 4.303139 4.192133 17 H 3.887436 4.461658 4.246536 5.062152 4.240522 18 C 2.263590 3.195353 2.267264 3.189412 4.251374 19 H 2.992009 3.976413 2.995630 3.974539 4.456102 20 O 2.267784 3.240331 1.393975 2.079947 3.082082 21 O 1.388330 2.082662 2.269475 3.234927 4.553863 22 H 3.034213 3.787748 3.039816 3.780468 5.130874 23 H 3.933362 4.059973 3.450946 3.130728 2.464684 11 12 13 14 15 11 H 0.000000 12 C 3.539028 0.000000 13 H 4.226108 1.093653 0.000000 14 H 4.204941 1.096144 1.750400 0.000000 15 C 2.219846 1.560398 2.210238 2.185027 0.000000 16 H 2.491950 2.212537 2.367623 2.929327 1.094177 17 H 2.585423 2.184072 2.892632 2.288699 1.096660 18 C 4.303063 3.500507 2.930245 4.516565 3.490589 19 H 4.460692 3.273807 2.546125 4.149162 3.247193 20 O 4.593180 3.038694 2.494638 4.033235 3.574108 21 O 3.172327 3.621105 3.459816 4.682216 3.082835 22 H 5.204613 4.576909 3.927437 5.575846 4.573028 23 H 4.266575 3.484182 4.292897 3.795551 4.011176 16 17 18 19 20 16 H 0.000000 17 H 1.748005 0.000000 18 C 2.878726 4.486114 0.000000 19 H 2.476665 4.087057 1.099066 0.000000 20 O 3.372164 4.623747 1.417973 2.071021 0.000000 21 O 2.503389 4.069065 1.420125 2.070597 2.291757 22 H 3.888046 5.550185 1.101755 1.792349 2.073530 23 H 4.919178 4.536945 5.555391 5.957846 4.628386 21 22 23 21 O 0.000000 22 H 2.073289 0.000000 23 H 5.212879 6.461901 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 -2.125553 -0.694611 -0.713678 2 6 0 -1.193676 -1.358736 0.086593 3 6 0 -1.136373 1.349268 0.047688 4 6 0 -2.102874 0.702082 -0.732288 5 1 0 -2.678295 -1.243368 -1.473315 6 6 0 0.741060 -0.696760 -0.963197 7 1 0 0.494354 -1.322884 -1.803745 8 6 0 0.724573 0.704088 -0.932417 9 1 0 0.485262 1.360291 -1.749392 10 1 0 -1.014422 2.424826 -0.071461 11 1 0 -1.090878 -2.437569 -0.012208 12 6 0 -0.798376 0.787020 1.416493 13 1 0 0.160414 1.194307 1.749533 14 1 0 -1.548327 1.153569 2.126949 15 6 0 -0.793029 -0.773338 1.426310 16 1 0 0.183512 -1.172965 1.715947 17 1 0 -1.500604 -1.133955 2.182587 18 6 0 2.442883 -0.010939 0.362432 19 1 0 2.369571 -0.037687 1.458723 20 8 0 1.786391 1.140401 -0.141633 21 8 0 1.803092 -1.150723 -0.192829 22 1 0 3.505921 0.001722 0.073202 23 1 0 -2.634177 1.247845 -1.508742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9309515 1.0191957 0.9525634 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1921595560 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004927 0.002024 -0.001096 Ang= 0.62 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=329173426. 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) = -500.506789819 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0094 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 -0.001402936 0.000163263 -0.001257376 2 6 -0.006040458 -0.001422449 -0.002683087 3 6 -0.004309057 0.001272560 -0.001977420 4 6 -0.001598895 0.000053380 -0.001055979 5 1 0.000668207 -0.000354383 0.000537926 6 6 0.008371630 0.002620177 0.002945883 7 1 -0.000612940 0.000017538 -0.001054853 8 6 0.007832895 -0.003231542 0.004154567 9 1 -0.002520328 0.000151198 -0.003932100 10 1 0.000497589 0.000037412 0.002072690 11 1 0.000567252 0.000258459 0.001153476 12 6 0.000024868 0.000784344 -0.001182258 13 1 -0.000651799 0.000083535 0.000378826 14 1 0.000445829 -0.000206506 0.000487171 15 6 0.000188608 -0.000931037 -0.001205424 16 1 -0.000665479 0.000048127 0.000336850 17 1 0.000402115 0.000271088 0.000464529 18 6 -0.004270243 0.000396459 0.004040079 19 1 0.001208603 -0.000071099 -0.000144564 20 8 0.000183120 -0.002291317 -0.000838597 21 8 0.000028021 0.002185029 -0.000982164 22 1 0.000937745 -0.000107342 -0.000803141 23 1 0.000715653 0.000273105 0.000544965 ------------------------------------------------------------------- Cartesian Forces: Max 0.008371630 RMS 0.002216451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005569530 RMS 0.000852438 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 3 4 DE= -1.08D-03 DEPred=-7.54D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 1.4270D+00 8.5693D-01 Trust test= 1.43D+00 RLast= 2.86D-01 DXMaxT set to 8.57D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00663 0.00770 0.01327 0.01627 0.01902 Eigenvalues --- 0.02183 0.02494 0.02767 0.02908 0.03323 Eigenvalues --- 0.03660 0.04165 0.04527 0.04626 0.04859 Eigenvalues --- 0.05663 0.06234 0.06699 0.07116 0.07433 Eigenvalues --- 0.07837 0.07839 0.08041 0.08444 0.09115 Eigenvalues --- 0.09831 0.10460 0.11057 0.11703 0.11800 Eigenvalues --- 0.12133 0.12338 0.12822 0.14616 0.15550 Eigenvalues --- 0.15731 0.19420 0.20381 0.26055 0.28896 Eigenvalues --- 0.29474 0.31328 0.32114 0.32174 0.32484 Eigenvalues --- 0.32525 0.32703 0.32849 0.33348 0.33942 Eigenvalues --- 0.34681 0.34814 0.35295 0.35380 0.36487 Eigenvalues --- 0.36598 0.41333 0.42436 0.45527 0.45783 Eigenvalues --- 0.486081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.56114236D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.74776 -0.74776 Iteration 1 RMS(Cart)= 0.02279057 RMS(Int)= 0.00058997 Iteration 2 RMS(Cart)= 0.00054343 RMS(Int)= 0.00036633 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00036633 Iteration 1 RMS(Cart)= 0.00005383 RMS(Int)= 0.00002517 Iteration 2 RMS(Cart)= 0.00001892 RMS(Int)= 0.00002787 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00003036 Iteration 4 RMS(Cart)= 0.00000343 RMS(Int)= 0.00003176 Iteration 5 RMS(Cart)= 0.00000182 RMS(Int)= 0.00003253 Iteration 6 RMS(Cart)= 0.00000104 RMS(Int)= 0.00003297 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00003323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63878 -0.00011 0.00759 -0.00014 0.00750 2.64628 R2 2.63995 -0.00010 -0.00163 -0.00411 -0.00565 2.63430 R3 2.05599 -0.00019 -0.00007 -0.00060 -0.00067 2.05532 R4 4.34369 -0.00557 0.00000 0.00000 0.00000 4.34369 R5 4.78967 -0.00156 0.09052 0.01269 0.10350 4.89317 R6 2.05643 0.00004 -0.00007 -0.00004 -0.00011 2.05631 R7 2.86470 -0.00047 0.00006 -0.00125 -0.00119 2.86351 R8 2.64652 -0.00021 0.00783 -0.00042 0.00745 2.65396 R9 4.15739 -0.00489 0.00000 0.00000 0.00000 4.15739 R10 4.57428 -0.00005 0.06551 0.04305 0.10860 4.68287 R11 2.05789 -0.00025 -0.00015 -0.00018 -0.00054 2.05735 R12 2.86840 -0.00023 0.00094 -0.00031 0.00061 2.86901 R13 2.05539 -0.00016 0.00005 -0.00046 -0.00041 2.05498 R14 2.03478 0.00131 0.00479 0.00172 0.00670 2.04148 R15 2.64804 0.00198 0.01619 0.00092 0.01740 2.66545 R16 2.62356 0.00137 -0.00410 0.00554 0.00154 2.62511 R17 2.03119 0.00146 0.00372 0.00280 0.00670 2.03789 R18 2.63423 0.00101 -0.00442 0.00458 0.00028 2.63451 R19 4.70452 0.00066 0.08804 0.06282 0.15141 4.85593 R20 2.06671 0.00067 0.00185 0.00012 0.00197 2.06867 R21 2.07141 0.00069 0.00148 0.00063 0.00211 2.07352 R22 2.94872 -0.00082 0.00356 -0.00445 -0.00092 2.94780 R23 2.06770 0.00069 0.00201 0.00009 0.00210 2.06979 R24 2.07239 0.00067 0.00137 0.00068 0.00205 2.07444 R25 2.07693 -0.00010 0.00256 -0.00205 0.00051 2.07744 R26 2.67958 0.00256 -0.00069 0.00647 0.00550 2.68508 R27 2.68365 0.00265 -0.00040 0.00680 0.00610 2.68974 R28 2.08201 -0.00066 0.00202 -0.00438 -0.00236 2.07966 A1 2.06269 -0.00008 -0.00091 0.00110 0.00016 2.06285 A2 2.09359 0.00056 -0.00157 0.00621 0.00455 2.09814 A3 2.09811 -0.00035 0.00302 -0.00292 -0.00001 2.09810 A4 1.73453 -0.00022 0.01039 -0.00617 0.00389 1.73842 A5 1.58109 -0.00046 0.00788 -0.00341 0.00495 1.58604 A6 2.07432 0.00027 -0.00119 0.00256 0.00111 2.07542 A7 2.09347 0.00010 -0.00838 0.00189 -0.00672 2.08675 A8 1.73608 0.00050 0.00743 0.00811 0.01543 1.75151 A9 1.64081 -0.00019 0.00475 -0.00111 0.00423 1.64503 A10 1.45393 0.00037 0.01628 0.00766 0.02418 1.47811 A11 2.06877 0.00027 -0.00050 -0.00247 -0.00356 2.06521 A12 2.02429 -0.00041 -0.00030 -0.00479 -0.00535 2.01894 A13 1.77228 -0.00007 0.01146 -0.00557 0.00552 1.77781 A14 1.62178 -0.00029 0.01278 -0.00571 0.00732 1.62910 A15 2.06323 0.00036 -0.00228 0.00404 0.00134 2.06456 A16 2.07685 -0.00003 -0.00992 0.00165 -0.00842 2.06843 A17 1.71750 0.00043 0.01081 0.00696 0.01760 1.73510 A18 1.67575 -0.00019 0.00292 0.00089 0.00435 1.68010 A19 2.11999 0.00023 -0.00159 -0.00211 -0.00406 2.11593 A20 2.02592 -0.00043 -0.00012 -0.00691 -0.00731 2.01861 A21 2.05534 0.00005 0.00090 0.00112 0.00196 2.05729 A22 2.09814 -0.00032 0.00250 -0.00240 -0.00002 2.09813 A23 2.09764 0.00041 -0.00253 0.00573 0.00312 2.10077 A24 1.84208 0.00053 -0.00228 0.00310 0.00069 1.84277 A25 1.87160 -0.00118 0.00473 -0.00606 -0.00121 1.87039 A26 2.20901 -0.00071 -0.02387 -0.00099 -0.02611 2.18290 A27 2.00236 0.00006 -0.00376 -0.00094 -0.00705 1.99531 A28 1.90043 -0.00005 -0.00269 -0.00081 -0.00388 1.89655 A29 1.88905 -0.00036 -0.00038 -0.00313 -0.00348 1.88558 A30 1.87529 -0.00090 0.00625 -0.00664 -0.00027 1.87502 A31 2.20960 -0.00092 -0.02034 -0.00596 -0.02706 2.18254 A32 1.89273 0.00033 -0.00247 -0.00029 -0.00316 1.88956 A33 1.99291 -0.00002 -0.00274 -0.00305 -0.00778 1.98513 A34 1.45341 -0.00252 -0.03269 -0.02385 -0.05620 1.39721 A35 1.90909 0.00017 0.00261 0.00161 0.00426 1.91335 A36 1.88417 -0.00006 -0.00027 -0.00047 -0.00077 1.88340 A37 1.95718 0.00016 -0.00007 0.00158 0.00149 1.95867 A38 1.85240 0.00002 0.00226 -0.00182 0.00042 1.85282 A39 1.94709 -0.00017 -0.00125 -0.00140 -0.00275 1.94435 A40 1.90992 -0.00014 -0.00313 0.00034 -0.00269 1.90722 A41 1.96026 0.00012 0.00064 0.00070 0.00136 1.96161 A42 1.90580 0.00021 0.00116 0.00140 0.00253 1.90833 A43 1.88804 -0.00011 -0.00046 0.00011 -0.00033 1.88771 A44 1.94975 -0.00017 -0.00079 -0.00112 -0.00197 1.94777 A45 1.90811 -0.00005 -0.00208 0.00072 -0.00131 1.90680 A46 1.84751 0.00000 0.00157 -0.00193 -0.00036 1.84715 A47 1.92140 0.00000 -0.00104 0.00079 -0.00009 1.92130 A48 1.91816 0.00006 -0.00152 0.00216 0.00080 1.91897 A49 1.90339 0.00111 -0.00064 0.01181 0.01116 1.91455 A50 1.87979 -0.00050 0.00093 -0.00587 -0.00562 1.87417 A51 1.92203 -0.00039 0.00153 -0.00509 -0.00342 1.91862 A52 1.91906 -0.00032 0.00077 -0.00407 -0.00317 1.91589 A53 1.87568 0.00007 0.00171 0.00255 0.00398 1.87965 A54 1.87460 0.00012 0.00162 0.00243 0.00371 1.87832 D1 -1.11261 0.00004 0.00480 -0.00304 0.00148 -1.11114 D2 -1.52568 -0.00035 0.01306 -0.00299 0.01058 -1.51510 D3 -2.96867 -0.00051 -0.01006 -0.00970 -0.01975 -2.98841 D4 0.63613 -0.00030 0.01469 -0.00765 0.00702 0.64315 D5 1.77412 0.00054 0.00760 0.01552 0.02280 1.79692 D6 1.36106 0.00015 0.01585 0.01557 0.03190 1.39296 D7 -0.08193 -0.00001 -0.00726 0.00886 0.00158 -0.08035 D8 -2.76032 0.00020 0.01748 0.01091 0.02834 -2.73198 D9 0.00866 0.00003 -0.00057 0.00240 0.00184 0.01050 D10 2.88150 0.00069 0.00257 0.02154 0.02402 2.90551 D11 -2.87739 -0.00061 -0.00267 -0.01759 -0.02018 -2.89757 D12 -0.00456 0.00005 0.00047 0.00155 0.00200 -0.00255 D13 0.99898 0.00015 0.00042 -0.00301 -0.00240 0.99658 D14 3.02322 -0.00021 -0.00156 -0.00524 -0.00706 3.01616 D15 3.12057 0.00051 0.00425 0.00026 0.00468 3.12525 D16 -1.13837 0.00016 0.00227 -0.00196 0.00002 -1.13835 D17 -1.11726 0.00013 0.00614 -0.00357 0.00280 -1.11446 D18 0.90698 -0.00022 0.00416 -0.00579 -0.00186 0.90512 D19 -0.57883 0.00025 -0.01263 0.00464 -0.00800 -0.58683 D20 -2.75165 0.00023 -0.01291 0.00457 -0.00828 -2.75993 D21 1.52865 0.00018 -0.01513 0.00606 -0.00901 1.51964 D22 1.22300 -0.00010 0.00082 -0.00288 -0.00230 1.22070 D23 -0.94982 -0.00012 0.00053 -0.00296 -0.00258 -0.95240 D24 -2.95271 -0.00017 -0.00168 -0.00147 -0.00330 -2.95602 D25 1.32482 -0.00009 -0.00854 -0.00061 -0.00914 1.31569 D26 -0.84800 -0.00011 -0.00883 -0.00068 -0.00942 -0.85742 D27 -2.85089 -0.00016 -0.01104 0.00080 -0.01014 -2.86103 D28 3.01321 0.00029 0.01157 0.00482 0.01626 3.02947 D29 0.84039 0.00027 0.01128 0.00475 0.01597 0.85636 D30 -1.16250 0.00022 0.00907 0.00623 0.01525 -1.14725 D31 1.13402 0.00004 -0.00680 0.00410 -0.00252 1.13150 D32 -1.73889 -0.00050 -0.01076 -0.01373 -0.02423 -1.76313 D33 1.57258 0.00037 -0.01147 -0.00017 -0.01209 1.56050 D34 -1.30033 -0.00017 -0.01544 -0.01801 -0.03380 -1.33413 D35 2.98747 0.00064 0.01229 0.01046 0.02251 3.00998 D36 0.11455 0.00010 0.00832 -0.00738 0.00080 0.11535 D37 -0.67445 0.00032 -0.01412 0.00592 -0.00819 -0.68263 D38 2.73582 -0.00022 -0.01809 -0.01192 -0.02990 2.70592 D39 -0.96653 0.00003 0.01008 -0.00657 0.00335 -0.96318 D40 -3.00715 0.00031 0.00988 -0.00109 0.00900 -2.99815 D41 -3.08178 -0.00047 0.00587 -0.01150 -0.00576 -3.08754 D42 1.16079 -0.00019 0.00566 -0.00602 -0.00011 1.16068 D43 1.14994 -0.00007 0.00332 -0.00594 -0.00279 1.14715 D44 -0.89068 0.00021 0.00312 -0.00046 0.00286 -0.88782 D45 2.83193 -0.00020 0.01459 -0.00767 0.00677 2.83870 D46 -1.44295 -0.00012 0.01846 -0.00924 0.00908 -1.43387 D47 0.66228 -0.00023 0.01434 -0.00815 0.00614 0.66841 D48 0.96853 0.00000 0.00198 -0.00212 0.00000 0.96853 D49 2.97683 0.00008 0.00585 -0.00369 0.00231 2.97914 D50 -1.20113 -0.00002 0.00173 -0.00261 -0.00064 -1.20176 D51 0.84144 0.00005 0.00631 0.00104 0.00731 0.84875 D52 2.84975 0.00013 0.01019 -0.00052 0.00962 2.85937 D53 -1.32821 0.00003 0.00606 0.00056 0.00668 -1.32153 D54 -0.81916 -0.00030 -0.01177 -0.00899 -0.02060 -0.83976 D55 1.18914 -0.00021 -0.00790 -0.01056 -0.01829 1.17085 D56 -2.98881 -0.00032 -0.01202 -0.00948 -0.02124 -3.01005 D57 -0.02079 -0.00011 -0.00530 0.00519 -0.00012 -0.02091 D58 -1.80007 -0.00206 -0.04163 -0.01969 -0.06062 -1.86069 D59 2.00854 -0.00120 0.00057 -0.00448 -0.00395 2.00459 D60 1.75280 0.00211 0.04599 0.01584 0.06086 1.81366 D61 -0.02648 0.00016 0.00965 -0.00903 0.00036 -0.02612 D62 -2.50105 0.00102 0.05185 0.00617 0.05703 -2.44402 D63 -2.02525 0.00102 -0.00836 0.01099 0.00273 -2.02252 D64 2.47866 -0.00094 -0.04469 -0.01388 -0.05777 2.42089 D65 0.00409 -0.00007 -0.00249 0.00132 -0.00110 0.00299 D66 -1.95683 0.00042 0.01653 0.01934 0.03612 -1.92071 D67 2.61663 -0.00085 -0.03953 0.01522 -0.02469 2.59194 D68 0.02839 0.00041 0.01499 0.01946 0.03442 0.06281 D69 2.27996 0.00111 0.01706 0.01124 0.02722 2.30719 D70 -0.33170 -0.00022 0.00516 0.00107 0.00546 -0.32624 D71 -1.56047 0.00028 -0.02754 -0.00391 -0.03117 -1.59165 D72 2.00325 -0.00103 -0.00945 -0.02899 -0.03862 1.96463 D73 -0.03496 -0.00030 -0.01105 -0.02162 -0.03276 -0.06772 D74 -2.60083 0.00085 0.03222 -0.00711 0.02527 -2.57555 D75 -0.04985 -0.00004 -0.00195 0.00275 0.00084 -0.04901 D76 2.09848 0.00019 -0.00054 0.00426 0.00369 2.10217 D77 -2.14572 0.00006 -0.00038 0.00168 0.00127 -2.14445 D78 -2.19823 -0.00026 -0.00438 0.00052 -0.00377 -2.20200 D79 -0.04990 -0.00003 -0.00297 0.00203 -0.00092 -0.05083 D80 1.98908 -0.00016 -0.00281 -0.00055 -0.00334 1.98574 D81 2.04040 -0.00010 -0.00444 0.00340 -0.00098 2.03943 D82 -2.09445 0.00013 -0.00304 0.00491 0.00187 -2.09258 D83 -0.05547 0.00000 -0.00287 0.00232 -0.00055 -0.05601 D84 -2.03905 0.00075 0.02210 0.03372 0.05593 -1.98313 D85 0.05216 0.00052 0.02022 0.03324 0.05346 0.10562 D86 2.14482 -0.00039 0.02258 0.02180 0.04431 2.18913 D87 2.04360 -0.00083 -0.02327 -0.03375 -0.05710 1.98650 D88 -0.04965 -0.00057 -0.02169 -0.03242 -0.05408 -0.10373 D89 -2.14420 0.00039 -0.02453 -0.02036 -0.04480 -2.18899 Item Value Threshold Converged? Maximum Force 0.002482 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.140104 0.001800 NO RMS Displacement 0.022706 0.001200 NO Predicted change in Energy=-5.053964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151186 0.619755 -0.677921 2 6 0 1.198215 1.347445 0.045476 3 6 0 1.093322 -1.360226 0.162857 4 6 0 2.104288 -0.772026 -0.614547 5 1 0 2.758997 1.113070 -1.433001 6 6 0 -0.710922 0.656582 -1.032196 7 1 0 -0.468720 1.205070 -1.930839 8 6 0 -0.722236 -0.749321 -0.919056 9 1 0 -0.512627 -1.437036 -1.722841 10 1 0 0.971607 -2.441207 0.118838 11 1 0 1.130571 2.422753 -0.106893 12 6 0 0.724958 -0.710503 1.484654 13 1 0 -0.251304 -1.078670 1.815898 14 1 0 1.449088 -1.044638 2.238294 15 6 0 0.748207 0.847102 1.403155 16 1 0 -0.229869 1.278015 1.642603 17 1 0 1.441238 1.238790 2.159023 18 6 0 -2.443195 0.076405 0.315131 19 1 0 -2.342278 0.164679 1.406258 20 8 0 -1.817172 -1.115985 -0.137867 21 8 0 -1.790125 1.168362 -0.322880 22 1 0 -3.508898 0.068148 0.040679 23 1 0 2.673297 -1.371493 -1.321237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400353 0.000000 3 C 2.397146 2.712243 0.000000 4 C 1.394012 2.397656 1.404417 0.000000 5 H 1.087631 2.162607 3.382075 2.156873 0.000000 6 C 2.884187 2.298581 2.958202 3.184456 3.522693 7 H 2.962483 2.589355 3.661186 3.501700 3.267180 8 C 3.192032 3.002479 2.199998 2.842970 3.981410 9 H 3.523939 3.715812 2.478069 2.918698 4.158193 10 H 3.375754 3.796131 1.088702 2.146388 4.270346 11 H 2.149077 1.088154 3.792767 3.378232 2.474996 12 C 2.912120 2.555456 1.518216 2.512564 3.996929 13 H 3.856908 3.334897 2.149381 3.398515 4.941760 14 H 3.430372 3.254758 2.129226 2.939779 4.455331 15 C 2.520102 1.515303 2.555336 2.920899 3.486804 16 H 3.389331 2.143609 3.301636 3.840011 4.291838 17 H 2.989228 2.130246 3.295544 3.489371 3.828177 18 C 4.731778 3.866280 3.820215 4.718446 5.585109 19 H 4.974145 3.973129 3.959133 4.973230 5.914715 20 O 4.364896 3.898033 2.936165 3.965271 5.252369 21 O 3.995117 3.016278 3.865742 4.360806 4.682942 22 H 5.732120 4.877862 4.820332 5.713411 6.523044 23 H 2.156739 3.381774 2.167714 1.087449 2.488552 6 7 8 9 10 6 C 0.000000 7 H 1.080306 0.000000 8 C 1.410494 2.215315 0.000000 9 H 2.213491 2.650644 1.078404 0.000000 10 H 3.708379 4.423918 2.609368 2.569648 0.000000 11 H 2.714156 2.714270 3.762255 4.495482 4.871789 12 C 3.203936 4.093883 2.806011 3.513899 2.218474 13 H 3.366599 4.393265 2.794677 3.566425 2.496403 14 H 4.272692 5.110855 3.843269 4.437667 2.582728 15 C 2.845398 3.567151 3.178590 4.071712 3.537281 16 H 2.787857 3.582158 3.303728 4.333320 4.194999 17 H 3.892897 4.513984 4.255324 5.103577 4.233826 18 C 2.269948 3.196375 2.273047 3.189188 4.247089 19 H 2.974786 3.965962 2.977755 3.962874 4.407939 20 O 2.272797 3.228059 1.394125 2.077751 3.098289 21 O 1.389147 2.081584 2.274494 3.221799 4.566318 22 H 3.053847 3.797651 3.058567 3.788563 5.135940 23 H 3.955954 4.108840 3.475413 3.211806 2.472621 11 12 13 14 15 11 H 0.000000 12 C 3.537631 0.000000 13 H 4.226898 1.094696 0.000000 14 H 4.198113 1.097262 1.752401 0.000000 15 C 2.215654 1.559909 2.208615 2.183432 0.000000 16 H 2.494385 2.211526 2.363146 2.927194 1.095287 17 H 2.575395 2.183478 2.890166 2.284817 1.097747 18 C 4.295958 3.467593 2.896703 4.483878 3.458730 19 H 4.410126 3.190616 2.466961 4.065611 3.164934 20 O 4.605737 3.042929 2.504103 4.039763 3.579054 21 O 3.186003 3.622562 3.462874 4.685028 3.086346 22 H 5.204864 4.540583 3.883105 5.536192 4.537185 23 H 4.272112 3.479362 4.298914 3.778331 4.006302 16 17 18 19 20 16 H 0.000000 17 H 1.749522 0.000000 18 C 2.846904 4.454200 0.000000 19 H 2.399510 4.004419 1.099334 0.000000 20 O 3.379474 4.630109 1.420882 2.073683 0.000000 21 O 2.511881 4.075109 1.423351 2.074167 2.291987 22 H 3.844733 5.510139 1.100506 1.798646 2.072676 23 H 4.922664 4.521478 5.563506 5.912280 4.650802 21 22 23 21 O 0.000000 22 H 2.072878 0.000000 23 H 5.231608 6.492065 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 -2.129432 -0.690047 -0.711938 2 6 0 -1.188959 -1.360251 0.080102 3 6 0 -1.129464 1.351167 0.049521 4 6 0 -2.105961 0.703708 -0.724842 5 1 0 -2.705197 -1.234650 -1.456815 6 6 0 0.742749 -0.697424 -0.974714 7 1 0 0.537791 -1.298785 -1.848451 8 6 0 0.728853 0.712570 -0.939844 9 1 0 0.534455 1.351141 -1.786835 10 1 0 -1.023023 2.429988 -0.050909 11 1 0 -1.099981 -2.441020 -0.009902 12 6 0 -0.793519 0.781858 1.416272 13 1 0 0.165910 1.184410 1.756576 14 1 0 -1.546369 1.144683 2.127298 15 6 0 -0.790229 -0.778040 1.421067 16 1 0 0.186213 -1.178272 1.714374 17 1 0 -1.500924 -1.139168 2.175752 18 6 0 2.422043 -0.014149 0.391218 19 1 0 2.287738 -0.043720 1.481917 20 8 0 1.792550 1.140509 -0.146749 21 8 0 1.806508 -1.150698 -0.204852 22 1 0 3.495706 -0.002838 0.149901 23 1 0 -2.661277 1.253396 -1.481157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9249586 1.0192762 0.9535981 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.6847674257 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001766 0.000651 0.000296 Ang= -0.22 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=329173426. 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) = -500.507411923 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0095 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 -0.001336163 -0.000179595 -0.000619247 2 6 -0.008207014 -0.002524342 -0.004991245 3 6 -0.007097230 0.002574791 -0.003882558 4 6 -0.001283252 0.000095047 -0.001029626 5 1 0.000284955 -0.000019568 0.000248216 6 6 0.009158436 0.001134184 0.003866430 7 1 0.000531362 0.000177362 0.001135041 8 6 0.009532202 -0.001586506 0.004900075 9 1 -0.000921805 0.000230497 -0.001517949 10 1 0.000145016 -0.000016664 0.001099650 11 1 0.000283354 0.000117747 0.000384539 12 6 -0.000103100 0.000923239 -0.000138658 13 1 0.000060015 -0.000150131 -0.000052505 14 1 -0.000128959 -0.000261879 0.000012701 15 6 -0.000268698 -0.000802378 -0.000035910 16 1 0.000120906 0.000086332 -0.000000646 17 1 -0.000040161 0.000196167 0.000003201 18 6 -0.000751285 0.000156827 0.000877790 19 1 0.000523148 -0.000016310 -0.000386923 20 8 -0.000740889 -0.001444164 -0.000068739 21 8 -0.000766192 0.001291584 -0.000107929 22 1 0.000731209 -0.000013333 0.000035633 23 1 0.000274146 0.000031092 0.000268661 ------------------------------------------------------------------- Cartesian Forces: Max 0.009532202 RMS 0.002433787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007332397 RMS 0.000948178 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 3 4 5 DE= -6.22D-04 DEPred=-5.05D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 1.4412D+00 9.5404D-01 Trust test= 1.23D+00 RLast= 3.18D-01 DXMaxT set to 9.54D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00592 0.00669 0.01455 0.01647 0.01905 Eigenvalues --- 0.02178 0.02484 0.02870 0.02952 0.03335 Eigenvalues --- 0.03682 0.04240 0.04587 0.04633 0.04865 Eigenvalues --- 0.05706 0.06226 0.06740 0.07134 0.07408 Eigenvalues --- 0.07764 0.07858 0.08057 0.08493 0.09068 Eigenvalues --- 0.09786 0.10242 0.11095 0.11640 0.11668 Eigenvalues --- 0.12040 0.12323 0.12675 0.14758 0.15626 Eigenvalues --- 0.15786 0.19369 0.20358 0.26076 0.28923 Eigenvalues --- 0.29546 0.31359 0.31862 0.32107 0.32484 Eigenvalues --- 0.32524 0.32652 0.32704 0.33298 0.33940 Eigenvalues --- 0.34775 0.34875 0.35295 0.35380 0.36439 Eigenvalues --- 0.36562 0.41298 0.42199 0.45699 0.46661 Eigenvalues --- 0.486081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.32609381D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54578 -0.87748 0.33170 Iteration 1 RMS(Cart)= 0.01471526 RMS(Int)= 0.00022513 Iteration 2 RMS(Cart)= 0.00023468 RMS(Int)= 0.00012621 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012621 Iteration 1 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000840 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64628 -0.00062 0.00073 0.00026 0.00100 2.64728 R2 2.63430 -0.00054 -0.00236 0.00156 -0.00077 2.63353 R3 2.05532 -0.00002 -0.00033 0.00014 -0.00019 2.05513 R4 4.34369 -0.00733 0.00000 0.00000 0.00000 4.34369 R5 4.89317 -0.00368 0.01634 -0.01620 -0.00001 4.89316 R6 2.05631 0.00004 -0.00003 0.00021 0.00018 2.05649 R7 2.86351 -0.00011 -0.00068 -0.00002 -0.00071 2.86280 R8 2.65396 -0.00056 0.00059 0.00020 0.00081 2.65477 R9 4.15739 -0.00649 0.00000 0.00000 0.00001 4.15740 R10 4.68287 -0.00174 0.03021 0.01517 0.04533 4.72820 R11 2.05735 0.00014 -0.00023 0.00028 0.00005 2.05739 R12 2.86901 -0.00020 -0.00008 0.00013 0.00003 2.86904 R13 2.05498 -0.00005 -0.00025 0.00000 -0.00025 2.05473 R14 2.04148 0.00081 0.00153 -0.00139 0.00008 2.04156 R15 2.66545 0.00012 0.00232 0.00099 0.00323 2.66867 R16 2.62511 0.00073 0.00266 -0.00066 0.00198 2.62708 R17 2.03789 0.00111 0.00201 0.00061 0.00268 2.04057 R18 2.63451 0.00062 0.00212 -0.00039 0.00170 2.63621 R19 4.85593 -0.00050 0.04358 0.02880 0.07228 4.92821 R20 2.06867 -0.00002 0.00025 0.00020 0.00046 2.06913 R21 2.07352 0.00000 0.00050 0.00009 0.00059 2.07411 R22 2.94780 -0.00081 -0.00208 -0.00011 -0.00224 2.94556 R23 2.06979 -0.00007 0.00025 0.00000 0.00025 2.07004 R24 2.07444 0.00005 0.00051 0.00024 0.00076 2.07520 R25 2.07744 -0.00034 -0.00086 -0.00017 -0.00103 2.07641 R26 2.68508 0.00066 0.00331 -0.00027 0.00311 2.68819 R27 2.68974 0.00057 0.00351 -0.00092 0.00266 2.69241 R28 2.07966 -0.00072 -0.00218 -0.00093 -0.00311 2.07654 A1 2.06285 -0.00008 0.00049 0.00145 0.00192 2.06477 A2 2.09814 0.00014 0.00318 -0.00161 0.00147 2.09961 A3 2.09810 0.00000 -0.00135 0.00140 -0.00005 2.09805 A4 1.73842 -0.00038 -0.00248 -0.00237 -0.00481 1.73361 A5 1.58604 -0.00058 -0.00080 -0.00005 -0.00105 1.58499 A6 2.07542 -0.00008 0.00113 -0.00002 0.00122 2.07665 A7 2.08675 0.00047 0.00005 -0.00057 -0.00042 2.08632 A8 1.75151 0.00042 0.00512 0.00469 0.00987 1.76138 A9 1.64503 -0.00018 0.00020 -0.00101 -0.00097 1.64407 A10 1.47811 0.00009 0.00598 0.00156 0.00744 1.48555 A11 2.06521 0.00028 -0.00172 -0.00016 -0.00163 2.06358 A12 2.01894 -0.00031 -0.00278 0.00001 -0.00271 2.01623 A13 1.77781 -0.00030 -0.00207 -0.00322 -0.00527 1.77254 A14 1.62910 -0.00065 -0.00168 -0.00570 -0.00737 1.62173 A15 2.06456 -0.00007 0.00174 0.00167 0.00357 2.06814 A16 2.06843 0.00049 -0.00020 0.00025 0.00013 2.06856 A17 1.73510 0.00063 0.00481 0.00348 0.00836 1.74346 A18 1.68010 -0.00019 0.00108 0.00059 0.00159 1.68169 A19 2.11593 0.00024 -0.00151 0.00012 -0.00147 2.11445 A20 2.01861 -0.00049 -0.00394 -0.00239 -0.00625 2.01236 A21 2.05729 -0.00018 0.00067 0.00011 0.00079 2.05809 A22 2.09813 0.00008 -0.00112 0.00185 0.00064 2.09876 A23 2.10077 0.00017 0.00282 -0.00106 0.00168 2.10244 A24 1.84277 0.00064 0.00139 0.00250 0.00392 1.84669 A25 1.87039 -0.00123 -0.00276 0.00177 -0.00094 1.86945 A26 2.18290 -0.00060 -0.00366 0.00260 -0.00060 2.18229 A27 1.99531 -0.00024 -0.00218 -0.00142 -0.00268 1.99262 A28 1.89655 0.00013 -0.00092 0.00193 0.00103 1.89759 A29 1.88558 -0.00012 -0.00173 -0.00134 -0.00310 1.88248 A30 1.87502 -0.00096 -0.00292 0.00001 -0.00288 1.87214 A31 2.18254 -0.00111 -0.00575 -0.00348 -0.00912 2.17342 A32 1.88956 0.00039 -0.00063 0.00078 0.00008 1.88964 A33 1.98513 -0.00006 -0.00303 -0.00245 -0.00500 1.98013 A34 1.39721 -0.00231 -0.01618 -0.01029 -0.02639 1.37082 A35 1.91335 -0.00007 0.00117 -0.00264 -0.00149 1.91187 A36 1.88340 -0.00004 -0.00030 -0.00179 -0.00209 1.88131 A37 1.95867 -0.00011 0.00084 0.00178 0.00264 1.96130 A38 1.85282 -0.00007 -0.00077 -0.00106 -0.00183 1.85099 A39 1.94435 0.00019 -0.00095 0.00212 0.00117 1.94552 A40 1.90722 0.00010 -0.00008 0.00133 0.00125 1.90847 A41 1.96161 -0.00019 0.00046 0.00041 0.00089 1.96250 A42 1.90833 0.00001 0.00087 -0.00178 -0.00091 1.90742 A43 1.88771 0.00000 0.00002 -0.00108 -0.00107 1.88664 A44 1.94777 0.00014 -0.00073 0.00144 0.00072 1.94849 A45 1.90680 0.00012 0.00021 0.00142 0.00162 1.90842 A46 1.84715 -0.00008 -0.00089 -0.00054 -0.00143 1.84572 A47 1.92130 -0.00009 0.00041 -0.00300 -0.00255 1.91876 A48 1.91897 -0.00013 0.00111 -0.00407 -0.00292 1.91604 A49 1.91455 0.00036 0.00637 -0.00045 0.00592 1.92047 A50 1.87417 0.00054 -0.00348 0.00527 0.00159 1.87576 A51 1.91862 -0.00035 -0.00254 0.00148 -0.00102 1.91759 A52 1.91589 -0.00034 -0.00207 0.00086 -0.00117 1.91472 A53 1.87965 -0.00063 0.00141 -0.00499 -0.00399 1.87566 A54 1.87832 -0.00050 0.00131 -0.00526 -0.00435 1.87396 D1 -1.11114 0.00007 -0.00133 -0.00038 -0.00165 -1.11279 D2 -1.51510 -0.00037 -0.00002 -0.00273 -0.00296 -1.51806 D3 -2.98841 -0.00016 -0.00632 -0.00448 -0.01084 -2.99925 D4 0.64315 -0.00025 -0.00268 -0.00318 -0.00584 0.63731 D5 1.79692 0.00035 0.00907 0.00572 0.01489 1.81181 D6 1.39296 -0.00009 0.01038 0.00337 0.01359 1.40655 D7 -0.08035 0.00012 0.00408 0.00162 0.00570 -0.07465 D8 -2.73198 0.00003 0.00771 0.00292 0.01071 -2.72127 D9 0.01050 -0.00002 0.00125 0.00206 0.00329 0.01379 D10 2.90551 0.00035 0.01197 0.00595 0.01790 2.92341 D11 -2.89757 -0.00031 -0.00983 -0.00362 -0.01345 -2.91102 D12 -0.00255 0.00005 0.00088 0.00027 0.00116 -0.00140 D13 0.99658 0.00022 -0.00150 -0.00671 -0.00825 0.98832 D14 3.01616 0.00011 -0.00316 -0.00250 -0.00563 3.01053 D15 3.12525 0.00015 0.00067 -0.00603 -0.00541 3.11984 D16 -1.13835 0.00003 -0.00100 -0.00181 -0.00279 -1.14114 D17 -1.11446 -0.00014 -0.00120 -0.00543 -0.00669 -1.12115 D18 0.90512 -0.00025 -0.00286 -0.00122 -0.00407 0.90106 D19 -0.58683 0.00025 0.00124 -0.00037 0.00086 -0.58597 D20 -2.75993 0.00018 0.00121 -0.00121 -0.00002 -2.75995 D21 1.51964 0.00027 0.00179 0.00094 0.00272 1.52236 D22 1.22070 -0.00021 -0.00162 -0.00387 -0.00544 1.21526 D23 -0.95240 -0.00027 -0.00164 -0.00471 -0.00632 -0.95872 D24 -2.95602 -0.00018 -0.00106 -0.00256 -0.00358 -2.95960 D25 1.31569 0.00002 -0.00120 -0.00100 -0.00220 1.31349 D26 -0.85742 -0.00005 -0.00122 -0.00184 -0.00308 -0.86049 D27 -2.86103 0.00004 -0.00064 0.00032 -0.00034 -2.86137 D28 3.02947 0.00010 0.00374 0.00090 0.00465 3.03412 D29 0.85636 0.00004 0.00371 0.00006 0.00377 0.86014 D30 -1.14725 0.00013 0.00430 0.00221 0.00651 -1.14074 D31 1.13150 0.00002 0.00164 0.00153 0.00321 1.13471 D32 -1.76313 -0.00033 -0.00845 -0.00280 -0.01128 -1.77441 D33 1.56050 0.00031 -0.00151 -0.00124 -0.00269 1.55780 D34 -1.33413 -0.00004 -0.01160 -0.00557 -0.01718 -1.35131 D35 3.00998 0.00056 0.00684 0.00433 0.01131 3.02129 D36 0.11535 0.00021 -0.00326 0.00000 -0.00318 0.11218 D37 -0.68263 0.00026 0.00180 0.00270 0.00450 -0.67814 D38 2.70592 -0.00009 -0.00830 -0.00162 -0.00999 2.69593 D39 -0.96318 -0.00019 -0.00264 -0.00754 -0.01020 -0.97338 D40 -2.99815 -0.00009 0.00053 -0.00777 -0.00721 -3.00537 D41 -3.08754 -0.00024 -0.00575 -0.00951 -0.01522 -3.10276 D42 1.16068 -0.00014 -0.00257 -0.00974 -0.01223 1.14844 D43 1.14715 0.00018 -0.00299 -0.00791 -0.01091 1.13625 D44 -0.88782 0.00029 0.00018 -0.00814 -0.00792 -0.89574 D45 2.83870 -0.00009 -0.00278 -0.00372 -0.00645 2.83225 D46 -1.43387 -0.00024 -0.00323 -0.00735 -0.01054 -1.44441 D47 0.66841 -0.00021 -0.00301 -0.00579 -0.00875 0.65966 D48 0.96853 0.00024 -0.00088 -0.00037 -0.00126 0.96726 D49 2.97914 0.00010 -0.00134 -0.00400 -0.00535 2.97379 D50 -1.20176 0.00012 -0.00111 -0.00244 -0.00356 -1.20532 D51 0.84875 0.00021 0.00119 0.00424 0.00539 0.85414 D52 2.85937 0.00007 0.00073 0.00062 0.00131 2.86067 D53 -1.32153 0.00010 0.00096 0.00218 0.00309 -1.31844 D54 -0.83976 -0.00027 -0.00602 -0.00408 -0.01010 -0.84986 D55 1.17085 -0.00041 -0.00648 -0.00770 -0.01418 1.15667 D56 -3.01005 -0.00039 -0.00626 -0.00614 -0.01239 -3.02245 D57 -0.02091 -0.00006 0.00229 0.00740 0.00973 -0.01118 D58 -1.86069 -0.00202 -0.01462 -0.00063 -0.01542 -1.87611 D59 2.00459 -0.00105 -0.00241 0.00711 0.00476 2.00936 D60 1.81366 0.00206 0.01282 -0.00063 0.01256 1.82621 D61 -0.02612 0.00009 -0.00409 -0.00866 -0.01260 -0.03871 D62 -2.44402 0.00107 0.00812 -0.00092 0.00759 -2.43643 D63 -2.02252 0.00098 0.00520 0.00321 0.00837 -2.01415 D64 2.42089 -0.00098 -0.01171 -0.00481 -0.01679 2.40411 D65 0.00299 -0.00001 0.00050 0.00293 0.00340 0.00639 D66 -1.92071 0.00012 0.01238 0.00404 0.01635 -1.90436 D67 2.59194 -0.00082 0.00406 0.01375 0.01795 2.60990 D68 0.06281 0.00031 0.01213 0.00877 0.02093 0.08374 D69 2.30719 0.00137 0.00729 0.00496 0.01255 2.31973 D70 -0.32624 -0.00034 0.00069 -0.00142 -0.00064 -0.32688 D71 -1.59165 0.00047 -0.00480 -0.00206 -0.00690 -1.59855 D72 1.96463 -0.00073 -0.01689 -0.01460 -0.03147 1.93316 D73 -0.06772 -0.00029 -0.01298 -0.01345 -0.02638 -0.09410 D74 -2.57555 0.00107 -0.00050 -0.00600 -0.00647 -2.58202 D75 -0.04901 0.00000 0.00132 0.00456 0.00587 -0.04314 D76 2.10217 -0.00001 0.00226 0.00362 0.00587 2.10804 D77 -2.14445 0.00005 0.00086 0.00468 0.00554 -2.13891 D78 -2.20200 0.00003 -0.00012 0.00511 0.00498 -2.19703 D79 -0.05083 0.00002 0.00081 0.00417 0.00498 -0.04585 D80 1.98574 0.00008 -0.00058 0.00523 0.00465 1.99039 D81 2.03943 -0.00005 0.00144 0.00433 0.00576 2.04519 D82 -2.09258 -0.00006 0.00237 0.00339 0.00576 -2.08682 D83 -0.05601 0.00000 0.00098 0.00446 0.00543 -0.05058 D84 -1.98313 0.00038 0.02072 0.02256 0.04330 -1.93982 D85 0.10562 0.00051 0.02021 0.01910 0.03928 0.14490 D86 2.18913 0.00022 0.01417 0.02410 0.03824 2.22737 D87 1.98650 -0.00037 -0.02084 -0.02005 -0.04092 1.94558 D88 -0.10373 -0.00052 -0.01990 -0.01728 -0.03714 -0.14087 D89 -2.18899 -0.00022 -0.01357 -0.02265 -0.03619 -2.22518 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.113253 0.001800 NO RMS Displacement 0.014770 0.001200 NO Predicted change in Energy=-1.056092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.146358 0.618101 -0.678916 2 6 0 1.195671 1.350557 0.043696 3 6 0 1.086252 -1.360209 0.164655 4 6 0 2.098749 -0.773098 -0.612354 5 1 0 2.765421 1.109319 -1.426031 6 6 0 -0.710139 0.656461 -1.037777 7 1 0 -0.469907 1.210017 -1.933888 8 6 0 -0.720621 -0.751817 -0.933104 9 1 0 -0.521555 -1.427862 -1.751245 10 1 0 0.968802 -2.442126 0.133228 11 1 0 1.135943 2.427105 -0.103825 12 6 0 0.711251 -0.704857 1.481815 13 1 0 -0.268487 -1.070103 1.806767 14 1 0 1.428302 -1.043115 2.240819 15 6 0 0.741541 0.851426 1.400028 16 1 0 -0.234808 1.287522 1.637740 17 1 0 1.434755 1.242037 2.156869 18 6 0 -2.426065 0.067989 0.324029 19 1 0 -2.282347 0.147190 1.410497 20 8 0 -1.820153 -1.124668 -0.159735 21 8 0 -1.791674 1.164806 -0.327492 22 1 0 -3.498694 0.065329 0.085383 23 1 0 2.679030 -1.374933 -1.307571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400880 0.000000 3 C 2.397738 2.715669 0.000000 4 C 1.393604 2.399138 1.404846 0.000000 5 H 1.087527 2.163888 3.383558 2.156390 0.000000 6 C 2.879206 2.298580 2.956319 3.180326 3.526378 7 H 2.961446 2.589351 3.664912 3.503882 3.276493 8 C 3.187609 3.007705 2.200001 2.837636 3.982373 9 H 3.528968 3.726968 2.502058 2.931174 4.165005 10 H 3.378047 3.800517 1.088726 2.149029 4.274563 11 H 2.150386 1.088248 3.797143 3.380369 2.477899 12 C 2.911788 2.554912 1.518230 2.513037 3.995800 13 H 3.854884 3.333433 2.148491 3.397671 4.940189 14 H 3.435127 3.257473 2.127911 2.943299 4.457202 15 C 2.519912 1.514926 2.556619 2.920749 3.485572 16 H 3.388948 2.142713 3.305399 3.841167 4.291832 17 H 2.989540 2.129421 3.295763 3.488589 3.824324 18 C 4.713340 3.852343 3.794934 4.696614 5.576613 19 H 4.919434 3.925920 3.895104 4.912521 5.869544 20 O 4.363484 3.906829 2.933922 3.960587 5.255634 21 O 3.991300 3.016042 3.860099 4.355686 4.687961 22 H 5.723314 4.867300 4.802101 5.702733 6.527896 23 H 2.156648 3.384461 2.169011 1.087317 2.488575 6 7 8 9 10 6 C 0.000000 7 H 1.080348 0.000000 8 C 1.412201 2.216578 0.000000 9 H 2.211108 2.644699 1.079823 0.000000 10 H 3.713669 4.436328 2.616937 2.607899 0.000000 11 H 2.723136 2.721982 3.773603 4.508000 4.877862 12 C 3.197168 4.090098 2.807899 3.534858 2.214299 13 H 3.356712 4.385433 2.795108 3.584897 2.492803 14 H 4.267398 5.109597 3.844023 4.459434 2.571052 15 C 2.843991 3.565276 3.186191 4.089143 3.536087 16 H 2.789726 3.580196 3.317252 4.352098 4.197917 17 H 3.892202 4.512544 4.262515 5.121412 4.229100 18 C 2.268307 3.198277 2.271785 3.189277 4.226370 19 H 2.953852 3.949614 2.956293 3.946870 4.348097 20 O 2.274974 3.228240 1.395023 2.076339 3.098353 21 O 1.390193 2.080773 2.277578 3.219037 4.565353 22 H 3.063815 3.815929 3.069647 3.803442 5.123294 23 H 3.960533 4.121898 3.476510 3.231624 2.477838 11 12 13 14 15 11 H 0.000000 12 C 3.536071 0.000000 13 H 4.225311 1.094936 0.000000 14 H 4.198244 1.097574 1.751635 0.000000 15 C 2.213570 1.558724 2.208590 2.183542 0.000000 16 H 2.492119 2.211089 2.363917 2.926006 1.095420 17 H 2.569905 2.183930 2.893025 2.286702 1.098148 18 C 4.293762 3.432275 2.854629 4.445760 3.435881 19 H 4.379029 3.113310 2.386308 3.984367 3.104829 20 O 4.621333 3.046134 2.505549 4.040021 3.591669 21 O 3.195992 3.610244 3.445283 4.673263 3.082160 22 H 5.205156 4.501871 3.832311 5.490888 4.508418 23 H 4.276168 3.478769 4.298824 3.776969 4.005200 16 17 18 19 20 16 H 0.000000 17 H 1.749001 0.000000 18 C 2.831026 4.432113 0.000000 19 H 2.354658 3.946215 1.098790 0.000000 20 O 3.400426 4.643530 1.422528 2.072890 0.000000 21 O 2.510185 4.072819 1.424760 2.072898 2.295788 22 H 3.815301 5.478560 1.098859 1.800591 2.072119 23 H 4.924833 4.516536 5.550328 5.858329 4.650033 21 22 23 21 O 0.000000 22 H 2.072012 0.000000 23 H 5.234312 6.494533 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 -2.128135 -0.668459 -0.724082 2 6 0 -1.193700 -1.360673 0.057031 3 6 0 -1.118775 1.353895 0.076182 4 6 0 -2.098371 0.724756 -0.710054 5 1 0 -2.716603 -1.195719 -1.471356 6 6 0 0.738917 -0.684890 -0.987850 7 1 0 0.534674 -1.275429 -1.869155 8 6 0 0.730123 0.726391 -0.937633 9 1 0 0.550644 1.367959 -1.787454 10 1 0 -1.012501 2.435187 0.006631 11 1 0 -1.117048 -2.441264 -0.046566 12 6 0 -0.780199 0.754376 1.429314 13 1 0 0.184097 1.144051 1.771618 14 1 0 -1.525707 1.112565 2.150832 15 6 0 -0.790298 -0.804157 1.407053 16 1 0 0.182490 -1.218565 1.693223 17 1 0 -1.503730 -1.174027 2.155478 18 6 0 2.402162 -0.023132 0.405315 19 1 0 2.223496 -0.062316 1.488774 20 8 0 1.799228 1.142392 -0.143878 21 8 0 1.802011 -1.152014 -0.223481 22 1 0 3.481998 -0.016244 0.201848 23 1 0 -2.662066 1.292136 -1.446659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9193668 1.0229578 0.9571797 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.8984017437 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008339 -0.000021 0.001698 Ang= -0.98 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=329173426. 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) = -500.507591351 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0095 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 -0.000463069 -0.000349726 0.000070188 2 6 -0.008592853 -0.003335931 -0.005622982 3 6 -0.007955222 0.003039804 -0.004801807 4 6 -0.000419564 0.000247698 -0.000493486 5 1 -0.000010442 0.000058312 -0.000012902 6 6 0.008898484 0.002018621 0.004433056 7 1 0.000493509 0.000015722 0.001080836 8 6 0.009340577 -0.001836218 0.005000651 9 1 -0.000080708 0.000305696 -0.000469416 10 1 0.000121322 0.000049561 0.000399489 11 1 0.000122523 -0.000022059 -0.000043544 12 6 -0.000061404 0.000528753 0.000232248 13 1 0.000213423 -0.000126114 -0.000034227 14 1 -0.000187437 -0.000074716 -0.000046985 15 6 -0.000199695 -0.000339321 0.000407066 16 1 0.000199992 0.000005300 0.000019234 17 1 -0.000083571 -0.000024155 -0.000065446 18 6 0.000117393 0.000049913 0.000607744 19 1 -0.000151913 0.000025511 0.000023730 20 8 -0.000917360 0.000348858 -0.000352248 21 8 -0.000565365 -0.000537333 -0.000505713 22 1 0.000226200 -0.000024872 0.000180426 23 1 -0.000044818 -0.000023306 -0.000005913 ------------------------------------------------------------------- Cartesian Forces: Max 0.009340577 RMS 0.002515799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007298528 RMS 0.000923686 Search for a local minimum. Step number 6 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 4 5 6 DE= -1.79D-04 DEPred=-1.06D-04 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.6045D+00 4.8443D-01 Trust test= 1.70D+00 RLast= 1.61D-01 DXMaxT set to 9.54D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00446 0.00675 0.01529 0.01630 0.01891 Eigenvalues --- 0.02175 0.02370 0.02570 0.02898 0.03329 Eigenvalues --- 0.03695 0.04263 0.04499 0.04635 0.04862 Eigenvalues --- 0.05643 0.06077 0.06743 0.07037 0.07493 Eigenvalues --- 0.07835 0.07907 0.08125 0.08549 0.09098 Eigenvalues --- 0.09810 0.10255 0.10897 0.11581 0.11648 Eigenvalues --- 0.12005 0.12345 0.12762 0.14887 0.15698 Eigenvalues --- 0.15884 0.19418 0.21392 0.26080 0.28996 Eigenvalues --- 0.29587 0.31533 0.31765 0.31978 0.32484 Eigenvalues --- 0.32531 0.32647 0.32705 0.33363 0.33923 Eigenvalues --- 0.34756 0.34843 0.35297 0.35380 0.36381 Eigenvalues --- 0.36515 0.41246 0.42244 0.45723 0.47408 Eigenvalues --- 0.486541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.24873603D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40169 -0.28948 -0.31436 0.20215 Iteration 1 RMS(Cart)= 0.00989321 RMS(Int)= 0.00014427 Iteration 2 RMS(Cart)= 0.00011605 RMS(Int)= 0.00011618 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011618 Iteration 1 RMS(Cart)= 0.00001516 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000747 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64728 -0.00054 -0.00081 0.00033 -0.00045 2.64683 R2 2.63353 -0.00087 -0.00050 -0.00047 -0.00094 2.63259 R3 2.05513 0.00003 -0.00013 0.00015 0.00002 2.05514 R4 4.34369 -0.00730 0.00000 0.00000 0.00000 4.34368 R5 4.89316 -0.00372 -0.01286 -0.00935 -0.02232 4.87084 R6 2.05649 -0.00002 0.00008 -0.00007 0.00001 2.05650 R7 2.86280 0.00014 -0.00044 0.00113 0.00068 2.86348 R8 2.65477 -0.00044 -0.00096 0.00042 -0.00052 2.65425 R9 4.15740 -0.00635 0.00000 0.00000 0.00000 4.15740 R10 4.72820 -0.00231 0.01268 0.00850 0.02116 4.74936 R11 2.05739 0.00026 0.00000 -0.00016 -0.00011 2.05728 R12 2.86904 -0.00008 -0.00017 0.00077 0.00058 2.86962 R13 2.05473 -0.00001 -0.00016 0.00002 -0.00014 2.05459 R14 2.04156 0.00072 -0.00051 -0.00146 -0.00202 2.03954 R15 2.66867 -0.00056 -0.00113 -0.00065 -0.00188 2.66679 R16 2.62708 0.00024 0.00208 -0.00065 0.00141 2.62849 R17 2.04057 0.00096 0.00082 0.00008 0.00091 2.04147 R18 2.63621 0.00057 0.00191 0.00073 0.00259 2.63880 R19 4.92821 -0.00098 0.02222 0.01811 0.04021 4.96843 R20 2.06913 -0.00016 -0.00010 -0.00006 -0.00016 2.06897 R21 2.07411 -0.00013 0.00007 -0.00008 0.00000 2.07411 R22 2.94556 -0.00090 -0.00196 -0.00065 -0.00265 2.94291 R23 2.07004 -0.00017 -0.00021 -0.00006 -0.00027 2.06978 R24 2.07520 -0.00011 0.00016 -0.00002 0.00014 2.07534 R25 2.07641 0.00001 -0.00105 0.00087 -0.00018 2.07623 R26 2.68819 -0.00004 0.00205 -0.00110 0.00103 2.68921 R27 2.69241 0.00003 0.00186 -0.00102 0.00094 2.69334 R28 2.07654 -0.00026 -0.00206 0.00007 -0.00199 2.07456 A1 2.06477 -0.00015 0.00104 0.00032 0.00134 2.06612 A2 2.09961 0.00001 0.00152 -0.00153 -0.00005 2.09955 A3 2.09805 0.00014 -0.00084 0.00114 0.00025 2.09830 A4 1.73361 -0.00018 -0.00431 0.00023 -0.00402 1.72959 A5 1.58499 -0.00048 -0.00200 0.00101 -0.00113 1.58385 A6 2.07665 -0.00022 0.00094 -0.00157 -0.00050 2.07615 A7 2.08632 0.00050 0.00134 -0.00053 0.00088 2.08721 A8 1.76138 0.00019 0.00369 0.00207 0.00581 1.76719 A9 1.64407 -0.00006 -0.00120 0.00106 -0.00028 1.64378 A10 1.48555 -0.00007 0.00130 0.00039 0.00162 1.48717 A11 2.06358 0.00039 -0.00092 0.00146 0.00072 2.06429 A12 2.01623 -0.00025 -0.00161 0.00053 -0.00101 2.01521 A13 1.77254 -0.00026 -0.00460 -0.00110 -0.00566 1.76688 A14 1.62173 -0.00066 -0.00560 -0.00390 -0.00954 1.61219 A15 2.06814 -0.00027 0.00220 -0.00058 0.00181 2.06995 A16 2.06856 0.00061 0.00179 0.00030 0.00215 2.07071 A17 1.74346 0.00066 0.00241 0.00225 0.00473 1.74819 A18 1.68169 -0.00014 0.00034 0.00181 0.00204 1.68373 A19 2.11445 0.00028 -0.00062 0.00171 0.00112 2.11557 A20 2.01236 -0.00047 -0.00330 -0.00129 -0.00452 2.00784 A21 2.05809 -0.00028 0.00030 -0.00071 -0.00044 2.05765 A22 2.09876 0.00020 -0.00042 0.00148 0.00103 2.09979 A23 2.10244 0.00010 0.00171 -0.00098 0.00070 2.10314 A24 1.84669 0.00046 0.00227 0.00041 0.00268 1.84937 A25 1.86945 -0.00062 -0.00179 0.00591 0.00416 1.87360 A26 2.18229 -0.00077 0.00328 0.00019 0.00391 2.18620 A27 1.99262 -0.00003 -0.00085 -0.00018 -0.00022 1.99240 A28 1.89759 -0.00014 0.00071 -0.00056 0.00018 1.89777 A29 1.88248 0.00008 -0.00153 -0.00048 -0.00205 1.88043 A30 1.87214 -0.00051 -0.00288 0.00404 0.00117 1.87331 A31 2.17342 -0.00114 -0.00120 -0.00433 -0.00532 2.16810 A32 1.88964 0.00002 0.00034 -0.00146 -0.00112 1.88852 A33 1.98013 0.00017 -0.00214 0.00005 -0.00149 1.97865 A34 1.37082 -0.00192 -0.00807 -0.00644 -0.01452 1.35630 A35 1.91187 0.00002 -0.00082 -0.00052 -0.00135 1.91051 A36 1.88131 0.00006 -0.00085 -0.00049 -0.00134 1.87997 A37 1.96130 -0.00027 0.00125 0.00030 0.00154 1.96284 A38 1.85099 -0.00010 -0.00130 -0.00101 -0.00231 1.84867 A39 1.94552 0.00017 0.00050 0.00172 0.00223 1.94775 A40 1.90847 0.00014 0.00105 -0.00014 0.00089 1.90937 A41 1.96250 -0.00028 0.00034 -0.00065 -0.00032 1.96218 A42 1.90742 0.00006 -0.00040 0.00051 0.00012 1.90754 A43 1.88664 0.00010 -0.00034 -0.00015 -0.00050 1.88614 A44 1.94849 0.00011 0.00028 0.00076 0.00105 1.94954 A45 1.90842 0.00010 0.00107 -0.00044 0.00062 1.90904 A46 1.84572 -0.00008 -0.00104 -0.00002 -0.00107 1.84465 A47 1.91876 0.00041 -0.00075 0.00257 0.00183 1.92059 A48 1.91604 0.00035 -0.00067 0.00195 0.00128 1.91732 A49 1.92047 -0.00014 0.00380 -0.00221 0.00159 1.92206 A50 1.87576 -0.00038 -0.00024 -0.00248 -0.00283 1.87293 A51 1.91759 -0.00016 -0.00121 -0.00007 -0.00125 1.91635 A52 1.91472 -0.00008 -0.00103 0.00026 -0.00073 1.91399 A53 1.87566 0.00009 -0.00162 0.00082 -0.00114 1.87452 A54 1.87396 0.00032 -0.00177 0.00098 -0.00108 1.87288 D1 -1.11279 0.00007 -0.00180 0.00011 -0.00163 -1.11442 D2 -1.51806 -0.00032 -0.00353 -0.00090 -0.00460 -1.52265 D3 -2.99925 0.00003 -0.00385 -0.00197 -0.00584 -3.00510 D4 0.63731 0.00002 -0.00553 0.00136 -0.00416 0.63315 D5 1.81181 0.00009 0.00649 -0.00011 0.00647 1.81828 D6 1.40655 -0.00029 0.00475 -0.00112 0.00350 1.41005 D7 -0.07465 0.00005 0.00443 -0.00218 0.00226 -0.07239 D8 -2.72127 0.00005 0.00276 0.00114 0.00394 -2.71733 D9 0.01379 -0.00007 0.00168 0.00055 0.00222 0.01600 D10 2.92341 0.00002 0.00919 -0.00062 0.00856 2.93197 D11 -2.91102 -0.00008 -0.00695 0.00111 -0.00584 -2.91686 D12 -0.00140 0.00001 0.00056 -0.00006 0.00050 -0.00090 D13 0.98832 0.00025 -0.00370 -0.00423 -0.00797 0.98035 D14 3.01053 0.00002 -0.00263 -0.00193 -0.00453 3.00600 D15 3.11984 0.00002 -0.00280 -0.00517 -0.00802 3.11182 D16 -1.14114 -0.00021 -0.00173 -0.00287 -0.00458 -1.14572 D17 -1.12115 -0.00021 -0.00403 -0.00398 -0.00808 -1.12923 D18 0.90106 -0.00044 -0.00297 -0.00168 -0.00464 0.89641 D19 -0.58597 0.00000 0.00286 -0.00310 -0.00024 -0.58621 D20 -2.75995 0.00002 0.00255 -0.00399 -0.00146 -2.76141 D21 1.52236 0.00002 0.00417 -0.00415 0.00000 1.52236 D22 1.21526 -0.00014 -0.00266 -0.00230 -0.00492 1.21034 D23 -0.95872 -0.00012 -0.00297 -0.00320 -0.00614 -0.96486 D24 -2.95960 -0.00012 -0.00135 -0.00335 -0.00468 -2.96427 D25 1.31349 0.00002 0.00040 -0.00097 -0.00057 1.31292 D26 -0.86049 0.00004 0.00009 -0.00186 -0.00179 -0.86228 D27 -2.86137 0.00004 0.00171 -0.00202 -0.00032 -2.86169 D28 3.03412 0.00000 0.00057 0.00068 0.00127 3.03539 D29 0.86014 0.00001 0.00026 -0.00022 0.00005 0.86019 D30 -1.14074 0.00001 0.00188 -0.00037 0.00152 -1.13922 D31 1.13471 -0.00009 0.00284 0.00105 0.00387 1.13858 D32 -1.77441 -0.00020 -0.00434 0.00188 -0.00253 -1.77693 D33 1.55780 0.00018 0.00066 -0.00112 -0.00035 1.55745 D34 -1.35131 0.00008 -0.00652 -0.00029 -0.00675 -1.35806 D35 3.02129 0.00043 0.00375 0.00283 0.00666 3.02795 D36 0.11218 0.00033 -0.00344 0.00366 0.00026 0.11243 D37 -0.67814 0.00002 0.00471 -0.00054 0.00417 -0.67397 D38 2.69593 -0.00009 -0.00248 0.00029 -0.00223 2.69370 D39 -0.97338 -0.00022 -0.00645 -0.00528 -0.01169 -0.98507 D40 -3.00537 -0.00001 -0.00456 -0.00540 -0.00995 -3.01532 D41 -3.10276 -0.00007 -0.00834 -0.00508 -0.01340 -3.11615 D42 1.14844 0.00014 -0.00646 -0.00521 -0.01165 1.13679 D43 1.13625 0.00032 -0.00559 -0.00468 -0.01024 1.12600 D44 -0.89574 0.00052 -0.00371 -0.00481 -0.00850 -0.90425 D45 2.83225 0.00005 -0.00578 0.00077 -0.00498 2.82727 D46 -1.44441 -0.00004 -0.00820 -0.00096 -0.00913 -1.45354 D47 0.65966 0.00001 -0.00670 -0.00128 -0.00796 0.65170 D48 0.96726 0.00026 -0.00104 0.00088 -0.00018 0.96709 D49 2.97379 0.00018 -0.00347 -0.00084 -0.00433 2.96947 D50 -1.20532 0.00022 -0.00197 -0.00117 -0.00316 -1.20848 D51 0.85414 0.00022 0.00128 0.00468 0.00595 0.86009 D52 2.86067 0.00014 -0.00115 0.00295 0.00180 2.86247 D53 -1.31844 0.00018 0.00035 0.00263 0.00296 -1.31548 D54 -0.84986 -0.00031 -0.00318 -0.00229 -0.00550 -0.85536 D55 1.15667 -0.00039 -0.00561 -0.00402 -0.00965 1.14702 D56 -3.02245 -0.00034 -0.00411 -0.00434 -0.00848 -3.03093 D57 -0.01118 -0.00004 0.00533 0.00490 0.01025 -0.00093 D58 -1.87611 -0.00168 -0.00174 0.00136 -0.00057 -1.87668 D59 2.00936 -0.00059 0.00132 0.00863 0.00999 2.01934 D60 1.82621 0.00183 -0.00056 -0.00097 -0.00121 1.82500 D61 -0.03871 0.00019 -0.00763 -0.00451 -0.01204 -0.05075 D62 -2.43643 0.00128 -0.00457 0.00276 -0.00148 -2.43791 D63 -2.01415 0.00051 0.00593 -0.00188 0.00401 -2.01014 D64 2.40411 -0.00113 -0.00114 -0.00541 -0.00682 2.39729 D65 0.00639 -0.00003 0.00192 0.00185 0.00374 0.01013 D66 -1.90436 0.00025 0.00615 0.00516 0.01128 -1.89308 D67 2.60990 -0.00108 0.01513 0.00775 0.02299 2.63289 D68 0.08374 0.00040 0.00822 0.00836 0.01661 0.10035 D69 2.31973 0.00133 0.00348 0.00276 0.00653 2.32626 D70 -0.32688 -0.00036 -0.00104 -0.00128 -0.00211 -0.32899 D71 -1.59855 0.00009 0.00118 -0.00550 -0.00448 -1.60303 D72 1.93316 -0.00051 -0.01442 -0.01055 -0.02496 1.90819 D73 -0.09410 -0.00035 -0.01128 -0.01135 -0.02261 -0.11671 D74 -2.58202 0.00122 -0.00847 -0.00300 -0.01149 -2.59351 D75 -0.04314 0.00003 0.00298 0.00306 0.00603 -0.03711 D76 2.10804 -0.00002 0.00292 0.00382 0.00674 2.11478 D77 -2.13891 0.00001 0.00247 0.00397 0.00644 -2.13247 D78 -2.19703 0.00008 0.00276 0.00223 0.00498 -2.19205 D79 -0.04585 0.00003 0.00270 0.00299 0.00569 -0.04016 D80 1.99039 0.00006 0.00225 0.00314 0.00539 1.99578 D81 2.04519 0.00002 0.00341 0.00254 0.00594 2.05113 D82 -2.08682 -0.00003 0.00335 0.00330 0.00665 -2.08017 D83 -0.05058 0.00000 0.00290 0.00345 0.00635 -0.04423 D84 -1.93982 0.00012 0.01770 0.01396 0.03165 -1.90817 D85 0.14490 0.00055 0.01631 0.01629 0.03255 0.17745 D86 2.22737 0.00014 0.01423 0.01510 0.02930 2.25667 D87 1.94558 -0.00012 -0.01655 -0.01241 -0.02897 1.91661 D88 -0.14087 -0.00059 -0.01512 -0.01514 -0.03023 -0.17110 D89 -2.22518 -0.00013 -0.01293 -0.01375 -0.02666 -2.25184 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.063376 0.001800 NO RMS Displacement 0.009928 0.001200 NO Predicted change in Energy=-5.148627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.142298 0.615768 -0.681213 2 6 0 1.195437 1.352031 0.042089 3 6 0 1.081411 -1.358736 0.167489 4 6 0 2.093679 -0.774749 -0.611667 5 1 0 2.765211 1.105179 -1.426323 6 6 0 -0.709631 0.655974 -1.039431 7 1 0 -0.462513 1.218225 -1.926924 8 6 0 -0.718181 -0.751909 -0.943025 9 1 0 -0.519079 -1.418711 -1.769333 10 1 0 0.965278 -2.440955 0.144898 11 1 0 1.141460 2.428994 -0.104634 12 6 0 0.702207 -0.698912 1.481562 13 1 0 -0.279662 -1.062035 1.802146 14 1 0 1.413441 -1.040804 2.244401 15 6 0 0.739575 0.855788 1.399301 16 1 0 -0.233889 1.297472 1.637878 17 1 0 1.435204 1.244108 2.155213 18 6 0 -2.417691 0.059164 0.328788 19 1 0 -2.248811 0.130123 1.412106 20 8 0 -1.825000 -1.130234 -0.180311 21 8 0 -1.795949 1.158861 -0.331104 22 1 0 -3.494174 0.059804 0.113461 23 1 0 2.677004 -1.379376 -1.301779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400641 0.000000 3 C 2.396757 2.716060 0.000000 4 C 1.393105 2.399465 1.404569 0.000000 5 H 1.087536 2.163646 3.383238 2.156096 0.000000 6 C 2.874620 2.298579 2.953564 3.176240 3.525053 7 H 2.949541 2.577540 3.662102 3.497994 3.268268 8 C 3.181419 3.009808 2.200002 2.831409 3.976980 9 H 3.522221 3.727978 2.513254 2.929399 4.156229 10 H 3.378075 3.801353 1.088667 2.149865 4.275928 11 H 2.149862 1.088251 3.797967 3.380499 2.477078 12 C 2.912016 2.553766 1.518536 2.514668 3.995814 13 H 3.853309 3.331881 2.147709 3.397319 4.938733 14 H 3.440157 3.259350 2.127178 2.947988 4.461697 15 C 2.520670 1.515286 2.557015 2.921685 3.485621 16 H 3.389568 2.143010 3.308700 3.843453 4.291959 17 H 2.990000 2.129419 3.294087 3.487836 3.823038 18 C 4.703553 3.848167 3.778911 4.683196 5.571089 19 H 4.888729 3.902927 3.854367 4.875620 5.843614 20 O 4.363357 3.915883 2.936052 3.958344 5.255440 21 O 3.990904 3.020757 3.855657 4.352789 4.691116 22 H 5.719302 4.864914 4.790736 5.696174 6.530210 23 H 2.156760 3.385500 2.169123 1.087242 2.489239 6 7 8 9 10 6 C 0.000000 7 H 1.079277 0.000000 8 C 1.411205 2.216946 0.000000 9 H 2.207574 2.642246 1.080302 0.000000 10 H 3.714690 4.440791 2.621161 2.629178 0.000000 11 H 2.728367 2.712826 3.778796 4.509262 4.879519 12 C 3.191302 4.080412 2.810504 3.546543 2.211468 13 H 3.348281 4.374812 2.797220 3.597221 2.489531 14 H 4.262633 5.101212 3.845381 4.470738 2.563042 15 C 2.843860 3.555298 3.193153 4.098511 3.534541 16 H 2.793893 3.573005 3.331000 4.366700 4.200337 17 H 3.892553 4.501759 4.268515 5.129511 4.223965 18 C 2.268407 3.202246 2.272373 3.192327 4.210568 19 H 2.942044 3.940043 2.944053 3.938580 4.306579 20 O 2.274351 3.228357 1.396392 2.076930 3.099904 21 O 1.390938 2.080437 2.277515 3.216019 4.561757 22 H 3.072174 3.833546 3.079152 3.818653 5.112875 23 H 3.959896 4.122488 3.471268 3.230341 2.479885 11 12 13 14 15 11 H 0.000000 12 C 3.534509 0.000000 13 H 4.224060 1.094852 0.000000 14 H 4.198980 1.097573 1.750039 0.000000 15 C 2.213213 1.557323 2.208885 2.182968 0.000000 16 H 2.491641 2.210488 2.365662 2.923884 1.095279 17 H 2.568492 2.183212 2.895465 2.286755 1.098223 18 C 4.297849 3.411353 2.828257 4.422337 3.427672 19 H 4.367979 3.066045 2.334720 3.933938 3.075256 20 O 4.633974 3.055264 2.514529 4.046569 3.607839 21 O 3.208254 3.602480 3.432530 4.666040 3.084645 22 H 5.210540 4.478500 3.800430 5.462318 4.495732 23 H 4.277235 3.479920 4.298480 3.779764 4.005674 16 17 18 19 20 16 H 0.000000 17 H 1.748243 0.000000 18 C 2.831275 4.425462 0.000000 19 H 2.339569 3.919838 1.098696 0.000000 20 O 3.425084 4.660590 1.423071 2.074586 0.000000 21 O 2.517168 4.077915 1.425256 2.074166 2.294240 22 H 3.805933 5.465353 1.097808 1.800653 2.070902 23 H 4.927515 4.513926 5.539320 5.823007 4.646268 21 22 23 21 O 0.000000 22 H 2.071119 0.000000 23 H 5.233753 6.492887 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 -2.127107 -0.647392 -0.737481 2 6 0 -1.200428 -1.359216 0.034769 3 6 0 -1.110628 1.354545 0.101247 4 6 0 -2.091089 0.744701 -0.698504 5 1 0 -2.720321 -1.158753 -1.492027 6 6 0 0.735710 -0.672662 -0.996482 7 1 0 0.523505 -1.257053 -1.878691 8 6 0 0.730629 0.737080 -0.932445 9 1 0 0.555309 1.383170 -1.780316 10 1 0 -1.001702 2.436870 0.057620 11 1 0 -1.133542 -2.438781 -0.085052 12 6 0 -0.772215 0.728050 1.442489 13 1 0 0.195317 1.106360 1.788127 14 1 0 -1.511848 1.081527 2.172326 15 6 0 -0.795348 -0.828376 1.394993 16 1 0 0.172500 -1.256581 1.677031 17 1 0 -1.513808 -1.204928 2.135344 18 6 0 2.391092 -0.030883 0.415433 19 1 0 2.185426 -0.078408 1.493661 20 8 0 1.807653 1.141714 -0.141116 21 8 0 1.800568 -1.150392 -0.239804 22 1 0 3.474345 -0.027723 0.237289 23 1 0 -2.654640 1.328635 -1.422056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9165604 1.0241255 0.9591684 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.0230618101 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007732 0.000223 0.001604 Ang= -0.91 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=329173426. 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) = -500.507660653 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0095 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 0.000162232 -0.000006457 0.000333732 2 6 -0.008684672 -0.003546375 -0.005380284 3 6 -0.008333662 0.002912703 -0.005054999 4 6 0.000077500 -0.000003284 -0.000038462 5 1 -0.000146670 0.000060594 -0.000131750 6 6 0.008258397 0.003255898 0.005324118 7 1 0.000161537 0.000110102 0.000423960 8 6 0.008461618 -0.002642703 0.005398927 9 1 0.000211441 0.000073180 0.000118739 10 1 0.000071523 0.000014303 -0.000040102 11 1 -0.000042160 -0.000039914 -0.000201765 12 6 0.000118126 -0.000002366 0.000202448 13 1 0.000118862 -0.000074350 -0.000029558 14 1 -0.000073764 0.000012323 -0.000031671 15 6 0.000044981 0.000126620 0.000349723 16 1 0.000066782 -0.000022535 -0.000018079 17 1 -0.000023781 -0.000076081 -0.000062695 18 6 0.000845355 -0.000116815 -0.000647452 19 1 -0.000131439 0.000052106 0.000116888 20 8 -0.000603154 0.000498773 -0.000246870 21 8 -0.000281977 -0.000567458 -0.000479443 22 1 -0.000102756 0.000015250 0.000224014 23 1 -0.000174319 -0.000033516 -0.000129419 ------------------------------------------------------------------- Cartesian Forces: Max 0.008684672 RMS 0.002521410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007199699 RMS 0.000891550 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -6.93D-05 DEPred=-5.15D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.6045D+00 3.4842D-01 Trust test= 1.35D+00 RLast= 1.16D-01 DXMaxT set to 9.54D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00402 0.00671 0.01298 0.01559 0.01897 Eigenvalues --- 0.02172 0.02278 0.02524 0.02891 0.03324 Eigenvalues --- 0.03699 0.04270 0.04495 0.04640 0.04861 Eigenvalues --- 0.05561 0.06386 0.06760 0.07066 0.07483 Eigenvalues --- 0.07868 0.07969 0.08163 0.08555 0.09410 Eigenvalues --- 0.09894 0.10263 0.10659 0.11574 0.11646 Eigenvalues --- 0.11980 0.12365 0.12832 0.14950 0.15709 Eigenvalues --- 0.15930 0.19424 0.21379 0.26145 0.28971 Eigenvalues --- 0.29821 0.31324 0.31778 0.32278 0.32483 Eigenvalues --- 0.32528 0.32689 0.32705 0.33436 0.33912 Eigenvalues --- 0.34760 0.34841 0.35296 0.35381 0.36459 Eigenvalues --- 0.36558 0.41184 0.43077 0.45659 0.45843 Eigenvalues --- 0.487281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.15090851D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81722 -0.96125 -0.16939 0.55917 -0.24575 Iteration 1 RMS(Cart)= 0.00467241 RMS(Int)= 0.00011143 Iteration 2 RMS(Cart)= 0.00002650 RMS(Int)= 0.00010957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010957 Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000695 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000769 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000825 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64683 -0.00032 -0.00037 -0.00035 -0.00072 2.64611 R2 2.63259 -0.00050 0.00058 -0.00049 0.00006 2.63264 R3 2.05514 0.00003 0.00023 -0.00008 0.00015 2.05529 R4 4.34368 -0.00720 0.00000 0.00000 0.00000 4.34369 R5 4.87084 -0.00331 -0.02093 0.00046 -0.02035 4.85050 R6 2.05650 -0.00001 -0.00001 -0.00001 -0.00002 2.05648 R7 2.86348 0.00004 0.00105 0.00007 0.00114 2.86461 R8 2.65425 -0.00027 -0.00030 -0.00024 -0.00056 2.65369 R9 4.15740 -0.00614 0.00000 0.00000 -0.00001 4.15739 R10 4.74936 -0.00248 -0.00174 -0.00021 -0.00192 4.74744 R11 2.05728 0.00039 0.00002 -0.00011 -0.00008 2.05720 R12 2.86962 -0.00016 0.00058 -0.00025 0.00035 2.86997 R13 2.05459 0.00001 0.00007 -0.00009 -0.00003 2.05456 R14 2.03954 0.00097 -0.00219 0.00039 -0.00174 2.03780 R15 2.66679 0.00040 -0.00214 0.00056 -0.00150 2.66529 R16 2.62849 -0.00047 -0.00097 -0.00040 -0.00134 2.62716 R17 2.04147 0.00096 -0.00052 0.00026 -0.00029 2.04118 R18 2.63880 -0.00011 0.00033 0.00027 0.00062 2.63942 R19 4.96843 -0.00127 0.00393 0.00065 0.00469 4.97311 R20 2.06897 -0.00009 -0.00020 0.00000 -0.00021 2.06876 R21 2.07411 -0.00007 -0.00026 0.00012 -0.00014 2.07397 R22 2.94291 -0.00050 -0.00038 -0.00032 -0.00066 2.94225 R23 2.06978 -0.00007 -0.00025 0.00013 -0.00012 2.06965 R24 2.07534 -0.00009 -0.00019 0.00000 -0.00019 2.07515 R25 2.07623 0.00010 0.00069 -0.00014 0.00055 2.07678 R26 2.68921 -0.00033 -0.00156 -0.00005 -0.00168 2.68753 R27 2.69334 -0.00027 -0.00166 0.00013 -0.00161 2.69174 R28 2.07456 0.00006 0.00023 -0.00029 -0.00006 2.07450 A1 2.06612 -0.00016 0.00047 -0.00024 0.00025 2.06637 A2 2.09955 -0.00003 -0.00220 0.00079 -0.00133 2.09822 A3 2.09830 0.00017 0.00120 -0.00079 0.00050 2.09880 A4 1.72959 0.00004 -0.00039 -0.00056 -0.00102 1.72857 A5 1.58385 -0.00033 0.00027 -0.00072 -0.00024 1.58361 A6 2.07615 -0.00021 -0.00133 0.00012 -0.00131 2.07483 A7 2.08721 0.00034 0.00013 0.00033 0.00038 2.08759 A8 1.76719 0.00002 0.00093 -0.00084 0.00004 1.76723 A9 1.64378 -0.00002 0.00014 0.00121 0.00152 1.64530 A10 1.48717 -0.00022 -0.00197 -0.00077 -0.00267 1.48450 A11 2.06429 0.00049 0.00177 0.00124 0.00277 2.06706 A12 2.01521 -0.00014 0.00114 -0.00034 0.00074 2.01596 A13 1.76688 -0.00015 -0.00183 -0.00158 -0.00346 1.76342 A14 1.61219 -0.00048 -0.00483 -0.00172 -0.00655 1.60564 A15 2.06995 -0.00032 -0.00020 0.00008 -0.00026 2.06969 A16 2.07071 0.00046 0.00112 0.00023 0.00129 2.07200 A17 1.74819 0.00066 0.00070 0.00043 0.00106 1.74925 A18 1.68373 -0.00016 0.00103 0.00141 0.00254 1.68627 A19 2.11557 0.00026 0.00187 0.00152 0.00342 2.11899 A20 2.00784 -0.00032 -0.00054 -0.00040 -0.00103 2.00681 A21 2.05765 -0.00025 -0.00079 0.00008 -0.00073 2.05693 A22 2.09979 0.00019 0.00158 -0.00082 0.00084 2.10064 A23 2.10314 0.00005 -0.00148 0.00070 -0.00070 2.10244 A24 1.84937 0.00029 0.00066 -0.00103 -0.00042 1.84895 A25 1.87360 -0.00044 0.00547 0.00277 0.00820 1.88180 A26 2.18620 -0.00088 0.00362 0.00045 0.00366 2.18986 A27 1.99240 -0.00004 0.00118 -0.00189 -0.00148 1.99093 A28 1.89777 -0.00009 0.00033 0.00029 0.00055 1.89832 A29 1.88043 0.00015 -0.00027 0.00063 0.00038 1.88081 A30 1.87331 -0.00038 0.00351 0.00203 0.00553 1.87884 A31 2.16810 -0.00097 -0.00124 -0.00011 -0.00144 2.16666 A32 1.88852 -0.00005 -0.00074 -0.00039 -0.00111 1.88741 A33 1.97865 0.00006 0.00104 -0.00121 -0.00065 1.97800 A34 1.35630 -0.00165 -0.00119 0.00001 -0.00124 1.35506 A35 1.91051 0.00004 -0.00137 0.00044 -0.00092 1.90960 A36 1.87997 0.00006 -0.00064 0.00055 -0.00010 1.87988 A37 1.96284 -0.00023 0.00039 -0.00015 0.00022 1.96307 A38 1.84867 -0.00006 -0.00102 -0.00005 -0.00108 1.84759 A39 1.94775 0.00009 0.00211 -0.00057 0.00153 1.94928 A40 1.90937 0.00011 0.00037 -0.00018 0.00021 1.90957 A41 1.96218 -0.00021 -0.00060 -0.00017 -0.00078 1.96140 A42 1.90754 0.00004 -0.00018 0.00070 0.00051 1.90806 A43 1.88614 0.00009 -0.00030 0.00028 -0.00001 1.88614 A44 1.94954 0.00006 0.00111 -0.00075 0.00035 1.94989 A45 1.90904 0.00006 0.00000 -0.00044 -0.00043 1.90862 A46 1.84465 -0.00002 -0.00004 0.00044 0.00040 1.84505 A47 1.92059 0.00021 0.00155 -0.00004 0.00152 1.92211 A48 1.91732 0.00011 0.00072 -0.00035 0.00037 1.91770 A49 1.92206 -0.00019 -0.00326 0.00104 -0.00222 1.91984 A50 1.87293 0.00023 -0.00047 0.00012 -0.00029 1.87265 A51 1.91635 -0.00019 0.00070 -0.00041 0.00027 1.91662 A52 1.91399 -0.00016 0.00081 -0.00039 0.00040 1.91439 A53 1.87452 -0.00017 -0.00104 -0.00063 -0.00145 1.87308 A54 1.87288 -0.00001 -0.00089 -0.00080 -0.00144 1.87144 D1 -1.11442 0.00006 0.00002 -0.00069 -0.00073 -1.11515 D2 -1.52265 -0.00034 -0.00236 -0.00065 -0.00281 -1.52546 D3 -3.00510 0.00009 -0.00033 0.00063 0.00033 -3.00477 D4 0.63315 0.00016 0.00007 0.00049 0.00054 0.63369 D5 1.81828 -0.00002 -0.00151 -0.00212 -0.00374 1.81455 D6 1.41005 -0.00042 -0.00388 -0.00208 -0.00581 1.40424 D7 -0.07239 0.00001 -0.00186 -0.00080 -0.00267 -0.07507 D8 -2.71733 0.00007 -0.00146 -0.00094 -0.00247 -2.71979 D9 0.01600 -0.00010 0.00058 -0.00105 -0.00045 0.01556 D10 2.93197 -0.00013 -0.00227 -0.00115 -0.00339 2.92858 D11 -2.91686 0.00001 0.00261 0.00019 0.00279 -2.91407 D12 -0.00090 -0.00002 -0.00023 0.00008 -0.00016 -0.00105 D13 0.98035 0.00021 -0.00444 0.00075 -0.00364 0.97671 D14 3.00600 0.00004 -0.00119 0.00189 0.00067 3.00667 D15 3.11182 0.00001 -0.00584 0.00042 -0.00537 3.10645 D16 -1.14572 -0.00016 -0.00260 0.00156 -0.00106 -1.14678 D17 -1.12923 -0.00014 -0.00450 0.00023 -0.00420 -1.13343 D18 0.89641 -0.00031 -0.00126 0.00137 0.00011 0.89653 D19 -0.58621 -0.00013 -0.00196 0.00059 -0.00137 -0.58758 D20 -2.76141 -0.00008 -0.00284 0.00116 -0.00166 -2.76307 D21 1.52236 -0.00013 -0.00254 0.00013 -0.00240 1.51997 D22 1.21034 -0.00002 -0.00225 0.00073 -0.00158 1.20876 D23 -0.96486 0.00002 -0.00312 0.00130 -0.00187 -0.96673 D24 -2.96427 -0.00002 -0.00282 0.00027 -0.00260 -2.96688 D25 1.31292 0.00006 -0.00009 0.00083 0.00076 1.31368 D26 -0.86228 0.00010 -0.00097 0.00140 0.00047 -0.86181 D27 -2.86169 0.00006 -0.00067 0.00036 -0.00027 -2.86196 D28 3.03539 -0.00004 -0.00092 0.00034 -0.00061 3.03478 D29 0.86019 0.00000 -0.00180 0.00091 -0.00090 0.85929 D30 -1.13922 -0.00004 -0.00150 -0.00013 -0.00163 -1.14085 D31 1.13858 -0.00021 0.00126 0.00132 0.00255 1.14113 D32 -1.77693 -0.00019 0.00362 0.00163 0.00529 -1.77164 D33 1.55745 0.00011 0.00012 0.00128 0.00131 1.55876 D34 -1.35806 0.00013 0.00248 0.00159 0.00405 -1.35401 D35 3.02795 0.00037 0.00079 0.00085 0.00152 3.02947 D36 0.11243 0.00038 0.00315 0.00116 0.00426 0.11670 D37 -0.67397 -0.00008 0.00068 0.00053 0.00121 -0.67277 D38 2.69370 -0.00007 0.00304 0.00084 0.00394 2.69765 D39 -0.98507 -0.00011 -0.00582 -0.00062 -0.00646 -0.99153 D40 -3.01532 0.00007 -0.00667 -0.00153 -0.00819 -3.02351 D41 -3.11615 0.00005 -0.00502 -0.00032 -0.00539 -3.12154 D42 1.13679 0.00023 -0.00587 -0.00123 -0.00712 1.12966 D43 1.12600 0.00029 -0.00484 -0.00036 -0.00521 1.12079 D44 -0.90425 0.00046 -0.00568 -0.00126 -0.00695 -0.91120 D45 2.82727 0.00010 -0.00047 0.00001 -0.00050 2.82676 D46 -1.45354 0.00008 -0.00272 0.00047 -0.00230 -1.45583 D47 0.65170 0.00012 -0.00246 0.00053 -0.00197 0.64973 D48 0.96709 0.00024 0.00069 0.00095 0.00165 0.96874 D49 2.96947 0.00022 -0.00157 0.00141 -0.00014 2.96933 D50 -1.20848 0.00026 -0.00130 0.00146 0.00019 -1.20829 D51 0.86009 0.00016 0.00387 0.00100 0.00491 0.86500 D52 2.86247 0.00014 0.00161 0.00146 0.00312 2.86559 D53 -1.31548 0.00018 0.00188 0.00152 0.00345 -1.31203 D54 -0.85536 -0.00034 -0.00045 -0.00016 -0.00060 -0.85597 D55 1.14702 -0.00036 -0.00271 0.00030 -0.00240 1.14462 D56 -3.03093 -0.00032 -0.00244 0.00036 -0.00207 -3.03300 D57 -0.00093 -0.00006 0.00527 0.00001 0.00525 0.00432 D58 -1.87668 -0.00157 0.00707 -0.00020 0.00704 -1.86964 D59 2.01934 -0.00045 0.00890 0.00251 0.01135 2.03070 D60 1.82500 0.00177 -0.00676 -0.00040 -0.00749 1.81752 D61 -0.05075 0.00025 -0.00496 -0.00060 -0.00569 -0.05644 D62 -2.43791 0.00138 -0.00313 0.00211 -0.00138 -2.43929 D63 -2.01014 0.00035 -0.00153 -0.00281 -0.00430 -2.01444 D64 2.39729 -0.00117 0.00026 -0.00302 -0.00250 2.39479 D65 0.01013 -0.00005 0.00209 -0.00031 0.00181 0.01194 D66 -1.89308 0.00023 0.00098 0.00406 0.00506 -1.88802 D67 2.63289 -0.00132 0.01095 0.00321 0.01400 2.64690 D68 0.10035 0.00030 0.00470 0.00442 0.00907 0.10942 D69 2.32626 0.00126 0.00060 0.00061 0.00089 2.32714 D70 -0.32899 -0.00032 -0.00164 0.00000 -0.00171 -0.33070 D71 -1.60303 0.00002 -0.00195 -0.00189 -0.00381 -1.60684 D72 1.90819 -0.00027 -0.00687 -0.00235 -0.00922 1.89897 D73 -0.11671 -0.00022 -0.00804 -0.00394 -0.01198 -0.12869 D74 -2.59351 0.00126 -0.00579 -0.00204 -0.00783 -2.60135 D75 -0.03711 0.00002 0.00318 -0.00104 0.00217 -0.03494 D76 2.11478 -0.00003 0.00333 -0.00081 0.00253 2.11731 D77 -2.13247 0.00001 0.00394 -0.00099 0.00297 -2.12950 D78 -2.19205 0.00008 0.00310 -0.00107 0.00205 -2.19000 D79 -0.04016 0.00002 0.00324 -0.00084 0.00241 -0.03775 D80 1.99578 0.00006 0.00386 -0.00102 0.00284 1.99862 D81 2.05113 0.00003 0.00287 -0.00056 0.00233 2.05346 D82 -2.08017 -0.00003 0.00302 -0.00033 0.00269 -2.07748 D83 -0.04423 0.00001 0.00363 -0.00051 0.00313 -0.04111 D84 -1.90817 0.00003 0.00937 0.00707 0.01644 -1.89173 D85 0.17745 0.00042 0.01083 0.00669 0.01758 0.19502 D86 2.25667 0.00026 0.01197 0.00607 0.01805 2.27472 D87 1.91661 -0.00002 -0.00753 -0.00703 -0.01458 1.90203 D88 -0.17110 -0.00047 -0.00953 -0.00686 -0.01645 -0.18755 D89 -2.25184 -0.00029 -0.01060 -0.00622 -0.01683 -2.26867 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.023778 0.001800 NO RMS Displacement 0.004684 0.001200 NO Predicted change in Energy=-1.054093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140429 0.614384 -0.682040 2 6 0 1.195830 1.351867 0.042237 3 6 0 1.080029 -1.357802 0.170523 4 6 0 2.091010 -0.776084 -0.611459 5 1 0 2.759812 1.103379 -1.430473 6 6 0 -0.710432 0.656447 -1.037590 7 1 0 -0.455891 1.224206 -1.918336 8 6 0 -0.716697 -0.750879 -0.944560 9 1 0 -0.511834 -1.414037 -1.772190 10 1 0 0.963619 -2.439995 0.150325 11 1 0 1.143363 2.428625 -0.106464 12 6 0 0.702229 -0.696476 1.484459 13 1 0 -0.279464 -1.059419 1.805417 14 1 0 1.412872 -1.039416 2.247269 15 6 0 0.742094 0.857779 1.401617 16 1 0 -0.229720 1.301580 1.642684 17 1 0 1.440867 1.244615 2.155239 18 6 0 -2.418446 0.055009 0.324577 19 1 0 -2.242147 0.123506 1.407164 20 8 0 -1.830488 -1.132056 -0.192894 21 8 0 -1.802460 1.155833 -0.336996 22 1 0 -3.496796 0.056342 0.118977 23 1 0 2.669849 -1.382339 -1.303895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400260 0.000000 3 C 2.396003 2.715174 0.000000 4 C 1.393134 2.399342 1.404270 0.000000 5 H 1.087614 2.162559 3.382643 2.156493 0.000000 6 C 2.873256 2.298580 2.953386 3.175187 3.520895 7 H 2.939591 2.566773 3.659119 3.492248 3.254744 8 C 3.177426 3.008832 2.199998 2.827510 3.969950 9 H 3.512466 3.722699 2.512235 2.920459 4.142201 10 H 3.377417 3.800503 1.088623 2.149402 4.275598 11 H 2.148698 1.088243 3.797073 3.379825 2.474305 12 C 2.912129 2.553303 1.518721 2.515537 3.996243 13 H 3.852914 3.331606 2.147122 3.397164 4.938207 14 H 3.441692 3.259986 2.127212 2.949838 4.464483 15 C 2.521152 1.515887 2.557067 2.922594 3.486006 16 H 3.390308 2.143864 3.309835 3.844949 4.291955 17 H 2.989437 2.129865 3.292701 3.487195 3.823205 18 C 4.702076 3.850265 3.776121 4.679965 5.567193 19 H 4.879827 3.897638 3.841928 4.864191 5.833689 20 O 4.365490 3.922214 2.941793 3.959806 5.253535 21 O 3.994822 3.028529 3.858067 4.355083 4.691777 22 H 5.721132 4.868780 4.790594 5.696495 6.530102 23 H 2.157288 3.385363 2.168418 1.087229 2.490565 6 7 8 9 10 6 C 0.000000 7 H 1.078358 0.000000 8 C 1.410412 2.217481 0.000000 9 H 2.205897 2.642880 1.080147 0.000000 10 H 3.715043 4.440804 2.622089 2.631657 0.000000 11 H 2.728400 2.700207 3.777761 4.503373 4.878700 12 C 3.191668 4.075449 2.813618 3.548888 2.210904 13 H 3.348525 4.371775 2.801561 3.602641 2.488086 14 H 4.263176 5.095933 3.847869 4.472235 2.561371 15 C 2.846067 3.548454 3.196936 4.099577 3.534136 16 H 2.798419 3.569034 3.338198 4.372131 4.201258 17 H 3.894636 4.493565 4.271515 5.128955 4.221824 18 C 2.265951 3.201453 2.270707 3.192130 4.206396 19 H 2.933768 3.932073 2.936350 3.932723 4.292798 20 O 2.273056 3.227792 1.396721 2.076665 3.104117 21 O 1.390231 2.078115 2.276745 3.213990 4.562747 22 H 3.075971 3.842090 3.084099 3.827339 5.111555 23 H 3.956497 4.116050 3.463605 3.216118 2.478833 11 12 13 14 15 11 H 0.000000 12 C 3.534387 0.000000 13 H 4.224474 1.094743 0.000000 14 H 4.200000 1.097497 1.749181 0.000000 15 C 2.214245 1.556972 2.209589 2.182755 0.000000 16 H 2.493011 2.210382 2.367123 2.922993 1.095214 17 H 2.570154 2.182514 2.896634 2.286056 1.098123 18 C 4.301898 3.413014 2.830209 4.424195 3.434161 19 H 4.366499 3.057400 2.325950 3.926490 3.073252 20 O 4.640012 3.068860 2.530652 4.059848 3.622166 21 O 3.217299 3.608630 3.437556 4.672890 3.096185 22 H 5.216285 4.479184 3.800031 5.462157 4.500629 23 H 4.276383 3.480927 4.297737 3.782638 4.006764 16 17 18 19 20 16 H 0.000000 17 H 1.748376 0.000000 18 C 2.842862 4.434048 0.000000 19 H 2.343756 3.921874 1.098985 0.000000 20 O 3.443020 4.675903 1.422179 2.075111 0.000000 21 O 2.532565 4.091246 1.424405 2.073913 2.292594 22 H 3.813934 5.471644 1.097777 1.799467 2.070299 23 H 4.928817 4.514077 5.532507 5.809054 4.642198 21 22 23 21 O 0.000000 22 H 2.070644 0.000000 23 H 5.232472 6.490137 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 -2.125025 -0.640158 -0.746546 2 6 0 -1.203899 -1.358079 0.026010 3 6 0 -1.109209 1.354181 0.108765 4 6 0 -2.086610 0.751659 -0.699708 5 1 0 -2.712925 -1.146757 -1.508540 6 6 0 0.737380 -0.669653 -0.994272 7 1 0 0.519498 -1.254967 -1.873357 8 6 0 0.731728 0.739139 -0.926930 9 1 0 0.554130 1.385806 -1.773687 10 1 0 -0.998599 2.436583 0.073073 11 1 0 -1.139444 -2.436982 -0.100825 12 6 0 -0.777075 0.719312 1.447848 13 1 0 0.189683 1.094550 1.798619 14 1 0 -1.517904 1.071277 2.177089 15 6 0 -0.804502 -0.836420 1.392124 16 1 0 0.160209 -1.269290 1.677518 17 1 0 -1.528760 -1.214183 2.126031 18 6 0 2.389400 -0.032252 0.419618 19 1 0 2.172979 -0.082289 1.495920 20 8 0 1.814202 1.141294 -0.141214 21 8 0 1.805292 -1.148968 -0.244229 22 1 0 3.474701 -0.030122 0.254597 23 1 0 -2.642650 1.341392 -1.424346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9155645 1.0225924 0.9584343 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.9075963083 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002377 0.001054 0.000496 Ang= -0.30 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=329173426. 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) = -500.507693535 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0095 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 0.000177268 0.000092108 0.000061911 2 6 -0.008659844 -0.003378551 -0.004788381 3 6 -0.008298627 0.002712208 -0.004909121 4 6 0.000067837 -0.000033749 0.000038911 5 1 -0.000067857 -0.000033708 -0.000078259 6 6 0.008494102 0.003781401 0.005214072 7 1 0.000096064 0.000122330 -0.000185600 8 6 0.008150893 -0.003128256 0.005188587 9 1 0.000222360 -0.000079630 0.000151698 10 1 -0.000013066 -0.000016619 -0.000127955 11 1 -0.000126978 -0.000016219 -0.000096439 12 6 0.000150929 -0.000216778 0.000010947 13 1 -0.000045518 0.000023158 0.000000447 14 1 0.000013727 0.000026671 -0.000010950 15 6 0.000123138 0.000219955 0.000039272 16 1 -0.000006609 -0.000019559 -0.000017746 17 1 -0.000011501 -0.000012396 -0.000012682 18 6 0.000105221 -0.000079355 -0.000005268 19 1 0.000038053 -0.000005277 0.000071410 20 8 -0.000213470 0.000185316 -0.000215086 21 8 -0.000147280 -0.000177914 -0.000324188 22 1 0.000007261 0.000012894 0.000074650 23 1 -0.000056102 0.000021970 -0.000080230 ------------------------------------------------------------------- Cartesian Forces: Max 0.008659844 RMS 0.002488075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007304440 RMS 0.000895895 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -3.29D-05 DEPred=-1.05D-05 R= 3.12D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-02 DXNew= 1.6045D+00 1.8886D-01 Trust test= 3.12D+00 RLast= 6.30D-02 DXMaxT set to 9.54D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00308 0.00669 0.00990 0.01603 0.01889 Eigenvalues --- 0.02173 0.02418 0.02666 0.02887 0.03320 Eigenvalues --- 0.03693 0.04272 0.04511 0.04632 0.04866 Eigenvalues --- 0.05233 0.06024 0.06759 0.07098 0.07195 Eigenvalues --- 0.07714 0.07881 0.08045 0.08528 0.08868 Eigenvalues --- 0.09813 0.10170 0.10604 0.11522 0.11630 Eigenvalues --- 0.11935 0.12399 0.12693 0.14868 0.15713 Eigenvalues --- 0.15804 0.19431 0.20493 0.26141 0.29001 Eigenvalues --- 0.29690 0.31478 0.31823 0.32162 0.32484 Eigenvalues --- 0.32531 0.32682 0.32760 0.33311 0.33915 Eigenvalues --- 0.34769 0.34851 0.35295 0.35381 0.36408 Eigenvalues --- 0.36512 0.41104 0.42315 0.45733 0.48372 Eigenvalues --- 0.489591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.70272593D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55764 -0.49760 -0.08290 0.04201 -0.01916 Iteration 1 RMS(Cart)= 0.00456097 RMS(Int)= 0.00003331 Iteration 2 RMS(Cart)= 0.00003366 RMS(Int)= 0.00002180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002180 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64611 -0.00008 -0.00031 0.00023 -0.00007 2.64604 R2 2.63264 -0.00030 -0.00012 0.00020 0.00010 2.63274 R3 2.05529 0.00000 0.00008 -0.00002 0.00006 2.05535 R4 4.34369 -0.00730 0.00000 0.00000 0.00000 4.34369 R5 4.85050 -0.00300 -0.01070 0.00082 -0.00988 4.84062 R6 2.05648 0.00000 -0.00001 0.00003 0.00001 2.05649 R7 2.86461 -0.00022 0.00067 -0.00029 0.00038 2.86499 R8 2.65369 -0.00013 -0.00022 0.00029 0.00007 2.65376 R9 4.15739 -0.00619 0.00000 0.00000 0.00000 4.15739 R10 4.74744 -0.00241 0.00124 -0.00163 -0.00039 4.74705 R11 2.05720 0.00042 -0.00006 0.00007 0.00000 2.05720 R12 2.86997 -0.00024 0.00024 -0.00021 0.00003 2.87000 R13 2.05456 0.00001 -0.00003 0.00003 0.00000 2.05457 R14 2.03780 0.00131 -0.00096 0.00072 -0.00024 2.03756 R15 2.66529 0.00097 -0.00069 0.00128 0.00060 2.66590 R16 2.62716 -0.00018 -0.00068 -0.00001 -0.00068 2.62647 R17 2.04118 0.00104 -0.00004 0.00022 0.00019 2.04137 R18 2.63942 -0.00012 0.00047 0.00005 0.00052 2.63994 R19 4.97311 -0.00130 0.00628 -0.00182 0.00447 4.97758 R20 2.06876 0.00003 -0.00010 0.00015 0.00006 2.06882 R21 2.07397 -0.00001 -0.00005 -0.00002 -0.00007 2.07390 R22 2.94225 -0.00035 -0.00050 0.00068 0.00018 2.94243 R23 2.06965 -0.00001 -0.00005 -0.00005 -0.00010 2.06955 R24 2.07515 -0.00002 -0.00008 -0.00006 -0.00014 2.07502 R25 2.07678 0.00008 0.00033 0.00020 0.00052 2.07730 R26 2.68753 0.00013 -0.00084 -0.00013 -0.00098 2.68655 R27 2.69174 0.00024 -0.00079 0.00026 -0.00054 2.69120 R28 2.07450 -0.00002 -0.00013 -0.00031 -0.00044 2.07406 A1 2.06637 -0.00017 0.00018 -0.00014 0.00004 2.06640 A2 2.09822 0.00009 -0.00069 0.00024 -0.00046 2.09776 A3 2.09880 0.00007 0.00030 -0.00034 -0.00005 2.09875 A4 1.72857 0.00009 -0.00063 -0.00014 -0.00078 1.72779 A5 1.58361 -0.00034 -0.00008 -0.00051 -0.00058 1.58304 A6 2.07483 -0.00011 -0.00077 0.00038 -0.00039 2.07445 A7 2.08759 0.00028 0.00015 -0.00005 0.00009 2.08768 A8 1.76723 0.00001 0.00044 -0.00111 -0.00067 1.76657 A9 1.64530 -0.00008 0.00093 0.00077 0.00172 1.64702 A10 1.48450 -0.00020 -0.00110 -0.00081 -0.00191 1.48259 A11 2.06706 0.00049 0.00155 0.00093 0.00248 2.06954 A12 2.01596 -0.00018 0.00031 -0.00011 0.00020 2.01616 A13 1.76342 -0.00006 -0.00204 -0.00077 -0.00283 1.76059 A14 1.60564 -0.00033 -0.00392 -0.00099 -0.00490 1.60074 A15 2.06969 -0.00025 -0.00009 0.00000 -0.00009 2.06960 A16 2.07200 0.00033 0.00068 -0.00029 0.00040 2.07240 A17 1.74925 0.00064 0.00102 -0.00009 0.00093 1.75018 A18 1.68627 -0.00026 0.00159 0.00064 0.00224 1.68851 A19 2.11899 0.00017 0.00193 0.00095 0.00286 2.12185 A20 2.00681 -0.00025 -0.00084 0.00044 -0.00042 2.00639 A21 2.05693 -0.00019 -0.00041 0.00023 -0.00019 2.05674 A22 2.10064 0.00007 0.00052 -0.00047 0.00004 2.10068 A23 2.10244 0.00012 -0.00033 0.00004 -0.00029 2.10215 A24 1.84895 0.00031 -0.00015 -0.00080 -0.00096 1.84798 A25 1.88180 -0.00063 0.00482 0.00161 0.00645 1.88825 A26 2.18986 -0.00101 0.00179 -0.00049 0.00130 2.19115 A27 1.99093 0.00014 -0.00091 0.00036 -0.00054 1.99039 A28 1.89832 -0.00013 0.00022 -0.00047 -0.00029 1.89802 A29 1.88081 0.00011 0.00010 0.00067 0.00076 1.88157 A30 1.87884 -0.00054 0.00322 0.00096 0.00419 1.88303 A31 2.16666 -0.00089 -0.00143 -0.00012 -0.00156 2.16511 A32 1.88741 0.00000 -0.00075 -0.00035 -0.00115 1.88626 A33 1.97800 0.00003 -0.00049 0.00008 -0.00044 1.97755 A34 1.35506 -0.00167 -0.00204 0.00075 -0.00127 1.35379 A35 1.90960 0.00006 -0.00048 0.00004 -0.00043 1.90917 A36 1.87988 0.00004 -0.00010 0.00008 -0.00003 1.87985 A37 1.96307 -0.00015 0.00019 0.00002 0.00020 1.96327 A38 1.84759 -0.00001 -0.00069 0.00036 -0.00033 1.84727 A39 1.94928 0.00000 0.00091 -0.00053 0.00037 1.94965 A40 1.90957 0.00007 0.00009 0.00007 0.00017 1.90974 A41 1.96140 -0.00013 -0.00045 0.00004 -0.00041 1.96100 A42 1.90806 0.00004 0.00036 -0.00026 0.00010 1.90815 A43 1.88614 0.00004 -0.00001 0.00010 0.00009 1.88622 A44 1.94989 0.00002 0.00021 -0.00020 0.00000 1.94989 A45 1.90862 0.00006 -0.00026 0.00028 0.00002 1.90864 A46 1.84505 -0.00002 0.00018 0.00006 0.00025 1.84530 A47 1.92211 0.00012 0.00102 -0.00015 0.00090 1.92301 A48 1.91770 0.00012 0.00037 0.00018 0.00058 1.91827 A49 1.91984 -0.00002 -0.00106 0.00030 -0.00077 1.91907 A50 1.87265 0.00016 -0.00047 -0.00053 -0.00114 1.87151 A51 1.91662 -0.00019 0.00003 0.00017 0.00024 1.91686 A52 1.91439 -0.00018 0.00015 0.00001 0.00019 1.91458 A53 1.87308 -0.00010 -0.00071 -0.00043 -0.00129 1.87179 A54 1.87144 -0.00003 -0.00070 -0.00038 -0.00121 1.87023 D1 -1.11515 0.00009 -0.00044 -0.00059 -0.00103 -1.11618 D2 -1.52546 -0.00035 -0.00157 -0.00053 -0.00210 -1.52756 D3 -3.00477 0.00006 -0.00030 0.00069 0.00039 -3.00438 D4 0.63369 0.00012 0.00032 0.00023 0.00055 0.63424 D5 1.81455 0.00005 -0.00160 -0.00190 -0.00351 1.81104 D6 1.40424 -0.00040 -0.00273 -0.00185 -0.00457 1.39967 D7 -0.07507 0.00002 -0.00146 -0.00062 -0.00208 -0.07715 D8 -2.71979 0.00008 -0.00084 -0.00109 -0.00192 -2.72172 D9 0.01556 -0.00007 -0.00016 -0.00017 -0.00033 0.01523 D10 2.92858 -0.00006 -0.00133 -0.00115 -0.00248 2.92609 D11 -2.91407 -0.00003 0.00112 0.00107 0.00220 -2.91187 D12 -0.00105 -0.00002 -0.00005 0.00009 0.00004 -0.00101 D13 0.97671 0.00021 -0.00237 0.00027 -0.00209 0.97462 D14 3.00667 -0.00008 0.00010 0.00010 0.00018 3.00685 D15 3.10645 0.00013 -0.00326 0.00028 -0.00297 3.10348 D16 -1.14678 -0.00016 -0.00080 0.00012 -0.00070 -1.14748 D17 -1.13343 -0.00008 -0.00262 0.00017 -0.00244 -1.13587 D18 0.89653 -0.00037 -0.00016 0.00000 -0.00017 0.89636 D19 -0.58758 -0.00010 -0.00095 0.00001 -0.00095 -0.58853 D20 -2.76307 -0.00006 -0.00117 0.00044 -0.00073 -2.76380 D21 1.51997 -0.00009 -0.00157 0.00046 -0.00112 1.51885 D22 1.20876 0.00001 -0.00110 0.00030 -0.00081 1.20795 D23 -0.96673 0.00005 -0.00132 0.00073 -0.00059 -0.96732 D24 -2.96688 0.00003 -0.00171 0.00075 -0.00098 -2.96785 D25 1.31368 0.00003 0.00026 0.00000 0.00028 1.31396 D26 -0.86181 0.00007 0.00005 0.00043 0.00049 -0.86131 D27 -2.86196 0.00005 -0.00035 0.00045 0.00011 -2.86185 D28 3.03478 -0.00006 -0.00006 -0.00057 -0.00063 3.03415 D29 0.85929 -0.00002 -0.00028 -0.00014 -0.00042 0.85888 D30 -1.14085 -0.00004 -0.00068 -0.00013 -0.00080 -1.14166 D31 1.14113 -0.00028 0.00153 0.00014 0.00168 1.14281 D32 -1.77164 -0.00028 0.00259 0.00119 0.00379 -1.76785 D33 1.55876 0.00008 0.00054 0.00028 0.00081 1.55957 D34 -1.35401 0.00008 0.00160 0.00133 0.00292 -1.35109 D35 3.02947 0.00036 0.00142 -0.00046 0.00096 3.03043 D36 0.11670 0.00036 0.00248 0.00059 0.00307 0.11976 D37 -0.67277 -0.00004 0.00066 -0.00004 0.00062 -0.67215 D38 2.69765 -0.00005 0.00172 0.00101 0.00273 2.70038 D39 -0.99153 -0.00001 -0.00401 -0.00012 -0.00413 -0.99566 D40 -3.02351 0.00022 -0.00483 -0.00055 -0.00535 -3.02886 D41 -3.12154 0.00006 -0.00357 0.00018 -0.00341 -3.12494 D42 1.12966 0.00029 -0.00439 -0.00025 -0.00462 1.12504 D43 1.12079 0.00025 -0.00333 -0.00043 -0.00376 1.11703 D44 -0.91120 0.00047 -0.00415 -0.00085 -0.00498 -0.91617 D45 2.82676 0.00004 -0.00030 -0.00040 -0.00071 2.82606 D46 -1.45583 0.00009 -0.00141 0.00010 -0.00132 -1.45716 D47 0.64973 0.00011 -0.00126 0.00025 -0.00101 0.64872 D48 0.96874 0.00018 0.00094 0.00021 0.00115 0.96989 D49 2.96933 0.00022 -0.00017 0.00070 0.00053 2.96986 D50 -1.20829 0.00024 -0.00001 0.00085 0.00085 -1.20745 D51 0.86500 0.00008 0.00311 0.00048 0.00360 0.86860 D52 2.86559 0.00012 0.00200 0.00097 0.00298 2.86857 D53 -1.31203 0.00014 0.00216 0.00112 0.00330 -1.30873 D54 -0.85597 -0.00035 -0.00083 -0.00012 -0.00094 -0.85691 D55 1.14462 -0.00031 -0.00194 0.00037 -0.00156 1.14306 D56 -3.03300 -0.00029 -0.00178 0.00053 -0.00125 -3.03424 D57 0.00432 -0.00010 0.00332 0.00008 0.00339 0.00771 D58 -1.86964 -0.00169 0.00308 0.00089 0.00399 -1.86565 D59 2.03070 -0.00068 0.00675 0.00137 0.00811 2.03881 D60 1.81752 0.00187 -0.00337 -0.00044 -0.00382 1.81370 D61 -0.05644 0.00028 -0.00360 0.00037 -0.00322 -0.05967 D62 -2.43929 0.00129 0.00006 0.00085 0.00090 -2.43839 D63 -2.01444 0.00053 -0.00230 -0.00116 -0.00346 -2.01790 D64 2.39479 -0.00106 -0.00253 -0.00035 -0.00287 2.39192 D65 0.01194 -0.00005 0.00113 0.00013 0.00126 0.01319 D66 -1.88802 0.00030 0.00382 0.00609 0.00990 -1.87811 D67 2.64690 -0.00139 0.00831 0.00480 0.01309 2.65998 D68 0.10942 0.00028 0.00624 0.00575 0.01199 0.12141 D69 2.32714 0.00126 0.00112 0.00019 0.00127 2.32842 D70 -0.33070 -0.00030 -0.00096 -0.00014 -0.00110 -0.33181 D71 -1.60684 0.00017 -0.00283 -0.00048 -0.00333 -1.61017 D72 1.89897 -0.00036 -0.00666 -0.00489 -0.01155 1.88742 D73 -0.12869 -0.00020 -0.00806 -0.00599 -0.01404 -0.14273 D74 -2.60135 0.00113 -0.00443 -0.00550 -0.00992 -2.61126 D75 -0.03494 0.00000 0.00145 -0.00031 0.00114 -0.03380 D76 2.11731 -0.00003 0.00175 -0.00078 0.00097 2.11828 D77 -2.12950 0.00000 0.00194 -0.00065 0.00128 -2.12822 D78 -2.19000 0.00003 0.00125 0.00002 0.00128 -2.18873 D79 -0.03775 0.00000 0.00155 -0.00045 0.00110 -0.03665 D80 1.99862 0.00002 0.00174 -0.00032 0.00142 2.00004 D81 2.05346 0.00001 0.00150 -0.00016 0.00135 2.05481 D82 -2.07748 -0.00002 0.00180 -0.00062 0.00118 -2.07630 D83 -0.04111 0.00000 0.00199 -0.00050 0.00149 -0.03961 D84 -1.89173 0.00009 0.01115 0.00969 0.02085 -1.87087 D85 0.19502 0.00039 0.01188 0.00950 0.02138 0.21640 D86 2.27472 0.00016 0.01180 0.00930 0.02108 2.29579 D87 1.90203 -0.00013 -0.01003 -0.00981 -0.01986 1.88217 D88 -0.18755 -0.00043 -0.01118 -0.00942 -0.02059 -0.20814 D89 -2.26867 -0.00020 -0.01102 -0.00932 -0.02032 -2.28899 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.031000 0.001800 NO RMS Displacement 0.004568 0.001200 NO Predicted change in Energy=-9.717170D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138927 0.613437 -0.681586 2 6 0 1.195083 1.351788 0.042722 3 6 0 1.078061 -1.357604 0.172877 4 6 0 2.088839 -0.777021 -0.610277 5 1 0 2.756412 1.101698 -1.432108 6 6 0 -0.710846 0.657541 -1.038449 7 1 0 -0.451239 1.228017 -1.915800 8 6 0 -0.715349 -0.750235 -0.947286 9 1 0 -0.505963 -1.410712 -1.776055 10 1 0 0.961572 -2.439816 0.154063 11 1 0 1.143184 2.428428 -0.107077 12 6 0 0.700755 -0.695203 1.486431 13 1 0 -0.281257 -1.057505 1.807236 14 1 0 1.410746 -1.038715 2.249535 15 6 0 0.742108 0.859079 1.403078 16 1 0 -0.229011 1.303905 1.644814 17 1 0 1.442092 1.245420 2.155726 18 6 0 -2.415879 0.052404 0.323263 19 1 0 -2.225742 0.118944 1.403909 20 8 0 -1.835127 -1.132911 -0.204817 21 8 0 -1.808299 1.153641 -0.344749 22 1 0 -3.496679 0.054459 0.132282 23 1 0 2.665240 -1.383967 -1.304142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400223 0.000000 3 C 2.395944 2.715040 0.000000 4 C 1.393185 2.399382 1.404308 0.000000 5 H 1.087644 2.162271 3.382455 2.156534 0.000000 6 C 2.872369 2.298582 2.954371 3.174828 3.517687 7 H 2.934272 2.561543 3.658793 3.489493 3.246374 8 C 3.174443 3.008050 2.199996 2.824494 3.964572 9 H 3.505778 3.719262 2.512028 2.914378 4.132020 10 H 3.377400 3.800419 1.088626 2.149381 4.275478 11 H 2.148431 1.088250 3.796927 3.379700 2.473545 12 C 2.912245 2.553200 1.518736 2.515881 3.996554 13 H 3.852736 3.331334 2.146843 3.397116 4.937909 14 H 3.442575 3.260528 2.127177 2.950733 4.466171 15 C 2.521363 1.516087 2.557332 2.923031 3.486340 16 H 3.390577 2.144070 3.310388 3.845532 4.291980 17 H 2.989200 2.130050 3.292407 3.487022 3.823695 18 C 4.697950 3.847876 3.770723 4.674604 5.561918 19 H 4.862525 3.882625 3.822401 4.845133 5.816413 20 O 4.366937 3.926471 2.946150 3.960879 5.251852 21 O 3.998234 3.034749 3.860747 4.357252 4.692722 22 H 5.721441 4.868646 4.787882 5.695679 6.530327 23 H 2.157361 3.385227 2.168275 1.087230 2.490626 6 7 8 9 10 6 C 0.000000 7 H 1.078232 0.000000 8 C 1.410731 2.218390 0.000000 9 H 2.205382 2.642993 1.080245 0.000000 10 H 3.716543 4.442226 2.622922 2.634021 0.000000 11 H 2.727806 2.693447 3.776771 4.499352 4.878625 12 C 3.193361 4.074437 2.816267 3.551328 2.210634 13 H 3.350202 4.371900 2.805396 3.607662 2.487647 14 H 4.264889 5.094613 3.850087 4.474095 2.560438 15 C 2.848289 3.546146 3.199733 4.100795 3.534249 16 H 2.801759 3.568349 3.342903 4.375865 4.201818 17 H 3.896602 4.490249 4.273860 5.129216 4.221199 18 C 2.264417 3.202386 2.269433 3.193058 4.200829 19 H 2.924057 3.924204 2.926582 3.925514 4.274148 20 O 2.272590 3.227474 1.396998 2.076689 3.107784 21 O 1.389870 2.077341 2.276474 3.212573 4.564421 22 H 3.081425 3.853126 3.090112 3.838341 5.108609 23 H 3.954277 4.112059 3.457940 3.206235 2.478641 11 12 13 14 15 11 H 0.000000 12 C 3.534414 0.000000 13 H 4.224376 1.094772 0.000000 14 H 4.200749 1.097459 1.748958 0.000000 15 C 2.214562 1.557065 2.209958 2.182932 0.000000 16 H 2.493309 2.210426 2.367566 2.922732 1.095161 17 H 2.570823 2.182557 2.897385 2.286275 1.098051 18 C 4.300885 3.409587 2.826780 4.420874 3.433600 19 H 4.355050 3.038755 2.308187 3.908875 3.058747 20 O 4.643600 3.079384 2.543336 4.070431 3.632560 21 O 3.223790 3.614803 3.442684 4.679636 3.105841 22 H 5.217408 4.473719 3.792213 5.455329 4.497738 23 H 4.275977 3.481507 4.297569 3.784386 4.007335 16 17 18 19 20 16 H 0.000000 17 H 1.748439 0.000000 18 C 2.845197 4.434541 0.000000 19 H 2.334331 3.909883 1.099262 0.000000 20 O 3.455259 4.687087 1.421658 2.075506 0.000000 21 O 2.544620 4.101932 1.424120 2.074286 2.290987 22 H 3.811367 5.468471 1.097546 1.799021 2.069841 23 H 4.929268 4.514471 5.525339 5.789127 4.639487 21 22 23 21 O 0.000000 22 H 2.070359 0.000000 23 H 5.231868 6.488577 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 -2.123097 -0.636314 -0.751979 2 6 0 -1.205313 -1.357526 0.021424 3 6 0 -1.107997 1.354230 0.112807 4 6 0 -2.083295 0.755369 -0.700974 5 1 0 -2.707232 -1.140014 -1.518818 6 6 0 0.738938 -0.669111 -0.993192 7 1 0 0.517933 -1.254889 -1.871033 8 6 0 0.732301 0.739930 -0.924462 9 1 0 0.552991 1.385995 -1.771443 10 1 0 -0.996583 2.436683 0.081378 11 1 0 -1.141712 -2.436068 -0.108918 12 6 0 -0.780436 0.714887 1.450904 13 1 0 0.185913 1.088033 1.805105 14 1 0 -1.522419 1.066171 2.179242 15 6 0 -0.810156 -0.840735 1.390839 16 1 0 0.152775 -1.275915 1.678521 17 1 0 -1.537850 -1.219306 2.120812 18 6 0 2.384468 -0.032448 0.426131 19 1 0 2.151284 -0.083060 1.499183 20 8 0 1.819197 1.140917 -0.143778 21 8 0 1.810153 -1.147677 -0.248067 22 1 0 3.472083 -0.031095 0.278829 23 1 0 -2.634470 1.347858 -1.427081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9139130 1.0218278 0.9583589 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.8250386089 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001162 0.000838 0.000237 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=329173426. 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) = -500.507705409 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0095 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 0.000096292 0.000068812 -0.000058529 2 6 -0.008675518 -0.003286638 -0.004618729 3 6 -0.008282050 0.002721326 -0.005019737 4 6 0.000045725 0.000003337 0.000093963 5 1 -0.000012441 -0.000054088 -0.000025813 6 6 0.008733202 0.003728528 0.005121017 7 1 -0.000049759 0.000039344 -0.000281789 8 6 0.007980324 -0.003137085 0.005035790 9 1 0.000166331 -0.000119428 0.000292123 10 1 -0.000067489 -0.000005039 -0.000183036 11 1 -0.000134242 -0.000016495 -0.000052735 12 6 0.000104971 -0.000212351 -0.000045648 13 1 -0.000043489 0.000046568 0.000029537 14 1 0.000049606 0.000049441 0.000015327 15 6 0.000135510 0.000136438 -0.000120241 16 1 -0.000032628 0.000000123 0.000015303 17 1 0.000011856 -0.000008156 0.000034535 18 6 -0.000120090 -0.000041734 0.000144059 19 1 0.000084298 0.000001227 -0.000012851 20 8 0.000012826 -0.000053633 -0.000170178 21 8 -0.000085637 0.000099702 -0.000143755 22 1 0.000066901 0.000012040 -0.000025539 23 1 0.000015506 0.000027761 -0.000023073 ------------------------------------------------------------------- Cartesian Forces: Max 0.008733202 RMS 0.002480129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007361535 RMS 0.000901687 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -1.19D-05 DEPred=-9.72D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 1.6045D+00 1.9267D-01 Trust test= 1.22D+00 RLast= 6.42D-02 DXMaxT set to 9.54D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00282 0.00658 0.00898 0.01603 0.01893 Eigenvalues --- 0.02174 0.02346 0.02743 0.02910 0.03325 Eigenvalues --- 0.03686 0.04274 0.04483 0.04630 0.04827 Eigenvalues --- 0.05061 0.05832 0.06773 0.07058 0.07109 Eigenvalues --- 0.07630 0.07883 0.08072 0.08524 0.08722 Eigenvalues --- 0.09836 0.10360 0.10570 0.11482 0.11624 Eigenvalues --- 0.11900 0.12399 0.12700 0.14877 0.15749 Eigenvalues --- 0.15876 0.19437 0.20346 0.26142 0.29050 Eigenvalues --- 0.29609 0.31548 0.31854 0.32023 0.32484 Eigenvalues --- 0.32543 0.32708 0.32771 0.33397 0.33910 Eigenvalues --- 0.34759 0.34840 0.35297 0.35381 0.36445 Eigenvalues --- 0.36565 0.41162 0.42474 0.45727 0.48547 Eigenvalues --- 0.490921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.78979218D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89739 -1.21104 0.10521 0.19395 0.01449 Iteration 1 RMS(Cart)= 0.00229071 RMS(Int)= 0.00001910 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00001843 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001843 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64604 -0.00005 0.00024 -0.00015 0.00009 2.64613 R2 2.63274 -0.00033 0.00028 -0.00018 0.00008 2.63282 R3 2.05535 -0.00001 0.00000 -0.00003 -0.00003 2.05532 R4 4.34369 -0.00736 0.00000 0.00000 -0.00001 4.34368 R5 4.84062 -0.00292 0.00216 0.00042 0.00258 4.84320 R6 2.05649 0.00000 0.00001 -0.00004 -0.00003 2.05647 R7 2.86499 -0.00030 -0.00015 -0.00012 -0.00026 2.86472 R8 2.65376 -0.00014 0.00034 -0.00012 0.00022 2.65397 R9 4.15739 -0.00622 0.00000 0.00000 0.00001 4.15740 R10 4.74705 -0.00240 -0.00481 -0.00190 -0.00671 4.74034 R11 2.05720 0.00043 0.00005 -0.00005 -0.00001 2.05719 R12 2.87000 -0.00023 -0.00021 -0.00006 -0.00026 2.86973 R13 2.05457 0.00001 0.00004 0.00001 0.00005 2.05462 R14 2.03756 0.00128 0.00075 -0.00030 0.00044 2.03800 R15 2.66590 0.00104 0.00136 0.00001 0.00137 2.66726 R16 2.62647 -0.00007 -0.00052 0.00031 -0.00022 2.62626 R17 2.04137 0.00097 0.00003 -0.00036 -0.00034 2.04103 R18 2.63994 -0.00020 -0.00029 0.00003 -0.00026 2.63969 R19 4.97758 -0.00133 -0.00689 -0.00326 -0.01015 4.96742 R20 2.06882 0.00003 0.00014 -0.00009 0.00005 2.06887 R21 2.07390 0.00003 -0.00003 0.00006 0.00003 2.07393 R22 2.94243 -0.00040 0.00095 -0.00036 0.00060 2.94302 R23 2.06955 0.00003 0.00000 0.00005 0.00005 2.06960 R24 2.07502 0.00003 -0.00010 0.00012 0.00002 2.07503 R25 2.07730 0.00000 0.00035 -0.00020 0.00015 2.07745 R26 2.68655 0.00031 -0.00061 0.00037 -0.00023 2.68631 R27 2.69120 0.00034 -0.00021 0.00027 0.00005 2.69125 R28 2.07406 -0.00006 0.00009 -0.00045 -0.00036 2.07370 A1 2.06640 -0.00017 -0.00035 -0.00012 -0.00047 2.06593 A2 2.09776 0.00012 -0.00001 0.00039 0.00039 2.09815 A3 2.09875 0.00004 -0.00025 -0.00017 -0.00042 2.09833 A4 1.72779 0.00010 0.00053 -0.00063 -0.00009 1.72770 A5 1.58304 -0.00033 -0.00019 -0.00081 -0.00103 1.58201 A6 2.07445 -0.00009 0.00015 0.00026 0.00040 2.07485 A7 2.08768 0.00026 -0.00022 0.00003 -0.00018 2.08750 A8 1.76657 0.00002 -0.00196 -0.00063 -0.00260 1.76397 A9 1.64702 -0.00010 0.00114 0.00073 0.00186 1.64888 A10 1.48259 -0.00018 -0.00133 -0.00034 -0.00167 1.48092 A11 2.06954 0.00047 0.00123 0.00068 0.00193 2.07147 A12 2.01616 -0.00018 0.00019 -0.00003 0.00017 2.01633 A13 1.76059 -0.00001 -0.00020 -0.00041 -0.00059 1.76000 A14 1.60074 -0.00023 -0.00025 -0.00017 -0.00041 1.60033 A15 2.06960 -0.00023 -0.00043 0.00012 -0.00032 2.06928 A16 2.07240 0.00028 -0.00049 -0.00015 -0.00064 2.07176 A17 1.75018 0.00063 -0.00061 -0.00044 -0.00106 1.74912 A18 1.68851 -0.00028 0.00076 0.00075 0.00150 1.69001 A19 2.12185 0.00012 0.00128 0.00082 0.00211 2.12397 A20 2.00639 -0.00023 0.00098 0.00009 0.00108 2.00747 A21 2.05674 -0.00018 0.00014 0.00007 0.00023 2.05697 A22 2.10068 0.00005 -0.00045 -0.00020 -0.00066 2.10002 A23 2.10215 0.00014 -0.00021 0.00024 0.00002 2.10217 A24 1.84798 0.00034 -0.00135 -0.00008 -0.00140 1.84658 A25 1.88825 -0.00075 0.00237 0.00040 0.00275 1.89101 A26 2.19115 -0.00105 -0.00079 0.00002 -0.00078 2.19038 A27 1.99039 0.00013 0.00006 -0.00050 -0.00045 1.98993 A28 1.89802 -0.00009 -0.00049 0.00006 -0.00039 1.89764 A29 1.88157 0.00007 0.00104 -0.00002 0.00102 1.88260 A30 1.88303 -0.00062 0.00182 0.00057 0.00238 1.88541 A31 2.16511 -0.00084 0.00029 0.00080 0.00109 2.16620 A32 1.88626 0.00006 -0.00045 0.00008 -0.00035 1.88591 A33 1.97755 -0.00004 0.00019 -0.00052 -0.00031 1.97724 A34 1.35379 -0.00167 0.00265 0.00113 0.00379 1.35757 A35 1.90917 0.00008 0.00021 0.00053 0.00073 1.90990 A36 1.87985 0.00005 0.00032 0.00008 0.00040 1.88025 A37 1.96327 -0.00013 -0.00025 -0.00012 -0.00036 1.96291 A38 1.84727 -0.00001 0.00055 -0.00014 0.00042 1.84768 A39 1.94965 -0.00002 -0.00063 0.00013 -0.00050 1.94915 A40 1.90974 0.00004 -0.00012 -0.00049 -0.00062 1.90912 A41 1.96100 -0.00012 -0.00007 0.00012 0.00006 1.96105 A42 1.90815 0.00005 -0.00009 0.00037 0.00029 1.90844 A43 1.88622 0.00004 0.00020 0.00008 0.00027 1.88650 A44 1.94989 0.00001 -0.00034 0.00015 -0.00019 1.94970 A45 1.90864 0.00004 0.00000 -0.00043 -0.00044 1.90820 A46 1.84530 -0.00002 0.00034 -0.00031 0.00003 1.84533 A47 1.92301 0.00008 -0.00002 0.00027 0.00023 1.92324 A48 1.91827 0.00006 0.00018 -0.00017 -0.00001 1.91826 A49 1.91907 0.00006 -0.00041 0.00078 0.00037 1.91944 A50 1.87151 0.00022 -0.00036 -0.00003 -0.00030 1.87121 A51 1.91686 -0.00021 0.00040 -0.00038 0.00000 1.91686 A52 1.91458 -0.00022 0.00022 -0.00049 -0.00030 1.91428 A53 1.87179 -0.00015 -0.00041 -0.00037 -0.00064 1.87115 A54 1.87023 -0.00013 -0.00035 -0.00046 -0.00071 1.86952 D1 -1.11618 0.00010 -0.00034 -0.00068 -0.00100 -1.11719 D2 -1.52756 -0.00033 0.00000 -0.00047 -0.00048 -1.52804 D3 -3.00438 0.00005 0.00162 0.00039 0.00201 -3.00237 D4 0.63424 0.00012 0.00127 -0.00019 0.00108 0.63532 D5 1.81104 0.00009 -0.00354 -0.00015 -0.00369 1.80736 D6 1.39967 -0.00035 -0.00321 0.00006 -0.00316 1.39650 D7 -0.07715 0.00003 -0.00158 0.00091 -0.00067 -0.07782 D8 -2.72172 0.00010 -0.00193 0.00033 -0.00160 -2.72331 D9 0.01523 -0.00005 -0.00066 0.00026 -0.00041 0.01482 D10 2.92609 -0.00002 -0.00321 0.00085 -0.00235 2.92374 D11 -2.91187 -0.00004 0.00251 -0.00034 0.00217 -2.90970 D12 -0.00101 -0.00001 -0.00003 0.00026 0.00023 -0.00078 D13 0.97462 0.00021 0.00105 0.00080 0.00185 0.97646 D14 3.00685 -0.00007 0.00097 0.00103 0.00201 3.00886 D15 3.10348 0.00015 0.00077 0.00067 0.00144 3.10492 D16 -1.14748 -0.00013 0.00070 0.00090 0.00161 -1.14587 D17 -1.13587 -0.00006 0.00091 0.00071 0.00162 -1.13425 D18 0.89636 -0.00034 0.00084 0.00094 0.00178 0.89814 D19 -0.58853 -0.00010 -0.00038 0.00022 -0.00015 -0.58868 D20 -2.76380 -0.00006 0.00017 -0.00033 -0.00016 -2.76396 D21 1.51885 -0.00009 -0.00029 -0.00019 -0.00048 1.51836 D22 1.20795 0.00001 0.00088 -0.00008 0.00082 1.20877 D23 -0.96732 0.00005 0.00143 -0.00062 0.00081 -0.96650 D24 -2.96785 0.00002 0.00097 -0.00049 0.00049 -2.96737 D25 1.31396 0.00002 0.00016 -0.00034 -0.00019 1.31377 D26 -0.86131 0.00005 0.00071 -0.00089 -0.00020 -0.86151 D27 -2.86185 0.00003 0.00025 -0.00076 -0.00052 -2.86237 D28 3.03415 -0.00005 -0.00071 -0.00042 -0.00112 3.03303 D29 0.85888 -0.00002 -0.00016 -0.00096 -0.00112 0.85775 D30 -1.14166 -0.00004 -0.00062 -0.00083 -0.00145 -1.14311 D31 1.14281 -0.00030 -0.00014 0.00018 0.00004 1.14285 D32 -1.76785 -0.00032 0.00243 -0.00036 0.00207 -1.76578 D33 1.55957 0.00006 0.00043 0.00040 0.00084 1.56041 D34 -1.35109 0.00004 0.00300 -0.00013 0.00288 -1.34822 D35 3.03043 0.00036 -0.00117 -0.00057 -0.00173 3.02869 D36 0.11976 0.00034 0.00141 -0.00110 0.00031 0.12007 D37 -0.67215 -0.00006 -0.00076 -0.00042 -0.00117 -0.67332 D38 2.70038 -0.00007 0.00182 -0.00095 0.00087 2.70125 D39 -0.99566 0.00004 0.00090 0.00021 0.00112 -0.99454 D40 -3.02886 0.00025 -0.00005 -0.00016 -0.00024 -3.02910 D41 -3.12494 0.00007 0.00165 0.00037 0.00202 -3.12292 D42 1.12504 0.00029 0.00069 -0.00001 0.00066 1.12570 D43 1.11703 0.00025 0.00055 0.00018 0.00074 1.11776 D44 -0.91617 0.00046 -0.00040 -0.00020 -0.00063 -0.91680 D45 2.82606 0.00006 0.00066 0.00092 0.00158 2.82764 D46 -1.45716 0.00012 0.00159 0.00107 0.00266 -1.45449 D47 0.64872 0.00012 0.00150 0.00044 0.00194 0.65066 D48 0.96989 0.00017 0.00057 0.00099 0.00155 0.97144 D49 2.96986 0.00022 0.00150 0.00114 0.00264 2.97249 D50 -1.20745 0.00023 0.00141 0.00052 0.00191 -1.20553 D51 0.86860 0.00005 0.00037 0.00061 0.00097 0.86957 D52 2.86857 0.00010 0.00130 0.00076 0.00205 2.87062 D53 -1.30873 0.00011 0.00121 0.00013 0.00133 -1.30741 D54 -0.85691 -0.00034 0.00064 0.00108 0.00171 -0.85519 D55 1.14306 -0.00029 0.00157 0.00123 0.00279 1.14586 D56 -3.03424 -0.00028 0.00148 0.00061 0.00207 -3.03217 D57 0.00771 -0.00013 -0.00088 -0.00045 -0.00134 0.00638 D58 -1.86565 -0.00177 0.00171 0.00040 0.00211 -1.86355 D59 2.03881 -0.00079 0.00157 0.00024 0.00181 2.04061 D60 1.81370 0.00196 -0.00100 -0.00010 -0.00110 1.81260 D61 -0.05967 0.00032 0.00158 0.00075 0.00234 -0.05733 D62 -2.43839 0.00130 0.00144 0.00059 0.00204 -2.43635 D63 -2.01790 0.00061 -0.00271 -0.00091 -0.00362 -2.02152 D64 2.39192 -0.00103 -0.00012 -0.00005 -0.00018 2.39174 D65 0.01319 -0.00005 -0.00027 -0.00022 -0.00048 0.01271 D66 -1.87811 0.00028 0.00471 0.00178 0.00648 -1.87163 D67 2.65998 -0.00144 0.00230 0.00142 0.00373 2.66371 D68 0.12141 0.00025 0.00415 0.00193 0.00608 0.12749 D69 2.32842 0.00125 -0.00068 -0.00053 -0.00117 2.32725 D70 -0.33181 -0.00029 -0.00001 0.00006 0.00004 -0.33177 D71 -1.61017 0.00024 -0.00076 -0.00010 -0.00082 -1.61099 D72 1.88742 -0.00037 -0.00182 -0.00127 -0.00308 1.88434 D73 -0.14273 -0.00016 -0.00375 -0.00158 -0.00534 -0.14806 D74 -2.61126 0.00110 -0.00395 -0.00233 -0.00629 -2.61755 D75 -0.03380 -0.00001 -0.00100 -0.00038 -0.00138 -0.03518 D76 2.11828 -0.00002 -0.00141 0.00031 -0.00111 2.11717 D77 -2.12822 -0.00001 -0.00120 -0.00026 -0.00146 -2.12968 D78 -2.18873 0.00000 -0.00061 -0.00108 -0.00169 -2.19042 D79 -0.03665 -0.00001 -0.00102 -0.00040 -0.00142 -0.03807 D80 2.00004 0.00000 -0.00081 -0.00096 -0.00177 1.99826 D81 2.05481 0.00000 -0.00084 -0.00068 -0.00152 2.05329 D82 -2.07630 -0.00001 -0.00125 0.00000 -0.00125 -2.07755 D83 -0.03961 0.00000 -0.00104 -0.00056 -0.00161 -0.04122 D84 -1.87087 0.00009 0.00633 0.00285 0.00917 -1.86170 D85 0.21640 0.00034 0.00632 0.00278 0.00910 0.22551 D86 2.29579 0.00010 0.00659 0.00195 0.00856 2.30436 D87 1.88217 -0.00011 -0.00661 -0.00268 -0.00929 1.87289 D88 -0.20814 -0.00038 -0.00648 -0.00290 -0.00938 -0.21752 D89 -2.28899 -0.00014 -0.00687 -0.00214 -0.00903 -2.29802 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.013084 0.001800 NO RMS Displacement 0.002293 0.001200 NO Predicted change in Energy=-2.091481D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138354 0.613677 -0.680415 2 6 0 1.193850 1.351280 0.043883 3 6 0 1.077534 -1.357981 0.173523 4 6 0 2.088301 -0.776842 -0.609439 5 1 0 2.754406 1.101710 -1.432240 6 6 0 -0.710983 0.658394 -1.040084 7 1 0 -0.450214 1.227425 -1.918315 8 6 0 -0.715212 -0.750009 -0.947391 9 1 0 -0.502744 -1.412100 -1.773849 10 1 0 0.960481 -2.440092 0.152805 11 1 0 1.139958 2.427729 -0.106491 12 6 0 0.701812 -0.696378 1.487774 13 1 0 -0.279474 -1.058959 1.810565 14 1 0 1.413640 -1.038631 2.249756 15 6 0 0.741745 0.858249 1.404256 16 1 0 -0.229739 1.302049 1.646523 17 1 0 1.441626 1.244846 2.156882 18 6 0 -2.415127 0.053825 0.321892 19 1 0 -2.218818 0.121783 1.401428 20 8 0 -1.837304 -1.131853 -0.208251 21 8 0 -1.811332 1.154203 -0.351011 22 1 0 -3.496739 0.055780 0.136698 23 1 0 2.663606 -1.383036 -1.304909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400270 0.000000 3 C 2.396243 2.714854 0.000000 4 C 1.393228 2.399120 1.404422 0.000000 5 H 1.087629 2.162535 3.382373 2.156305 0.000000 6 C 2.872295 2.298578 2.955909 3.175113 3.515570 7 H 2.934240 2.562909 3.659798 3.489169 3.243710 8 C 3.173917 3.007084 2.200004 2.823936 3.962598 9 H 3.503536 3.717371 2.508479 2.910828 4.128554 10 H 3.377446 3.800109 1.088621 2.149277 4.274914 11 H 2.148713 1.088236 3.796564 3.379583 2.474343 12 C 2.912205 2.553395 1.518598 2.515378 3.996591 13 H 3.853387 3.331832 2.147276 3.397406 4.938492 14 H 3.441110 3.259733 2.127368 2.949355 4.464953 15 C 2.521148 1.515946 2.557172 2.922619 3.486514 16 H 3.390629 2.144175 3.309751 3.845057 4.292323 17 H 2.988990 2.130138 3.292565 3.486824 3.824353 18 C 4.695982 3.845178 3.770132 4.673142 5.558697 19 H 4.853965 3.873099 3.816201 4.837602 5.807141 20 O 4.367570 3.926502 2.948418 3.961990 5.250786 21 O 4.000087 3.037416 3.864162 4.359227 4.692310 22 H 5.721293 4.867089 4.787907 5.695845 6.529345 23 H 2.157022 3.384658 2.168413 1.087257 2.489663 6 7 8 9 10 6 C 0.000000 7 H 1.078465 0.000000 8 C 1.411455 2.218820 0.000000 9 H 2.206517 2.643998 1.080065 0.000000 10 H 3.717174 4.441878 2.621976 2.628648 0.000000 11 H 2.725459 2.692969 3.774491 4.496981 4.878024 12 C 3.197102 4.077943 2.817953 3.549845 2.211242 13 H 3.355846 4.377357 2.809206 3.608681 2.488611 14 H 4.268133 5.097232 3.851891 4.472293 2.562547 15 C 2.850466 3.549159 3.199915 4.099218 3.534547 16 H 2.804237 3.572429 3.342905 4.374938 4.201361 17 H 3.898492 4.492949 4.274097 5.127434 4.222155 18 C 2.263756 3.202616 2.268687 3.193474 4.200351 19 H 2.919332 3.920599 2.921952 3.921746 4.269685 20 O 2.272780 3.227155 1.396862 2.076219 3.109575 21 O 1.389755 2.077125 2.276658 3.212909 4.566808 22 H 3.083569 3.857090 3.092157 3.843028 5.108468 23 H 3.952900 4.109337 3.456148 3.201019 2.478494 11 12 13 14 15 11 H 0.000000 12 C 3.534642 0.000000 13 H 4.224557 1.094798 0.000000 14 H 4.200292 1.097476 1.749268 0.000000 15 C 2.214542 1.557380 2.209901 2.182766 0.000000 16 H 2.493248 2.210588 2.367223 2.922904 1.095186 17 H 2.571589 2.182517 2.896488 2.285537 1.098061 18 C 4.296227 3.411363 2.831157 4.423752 3.432849 19 H 4.344258 3.034292 2.307076 3.906530 3.050791 20 O 4.641667 3.084356 2.551033 4.076656 3.634856 21 O 3.223627 3.622385 3.452113 4.687532 3.112355 22 H 5.213851 4.474258 3.794110 5.456608 4.496155 23 H 4.275469 3.481266 4.298015 3.783738 4.007054 16 17 18 19 20 16 H 0.000000 17 H 1.748485 0.000000 18 C 2.844052 4.433990 0.000000 19 H 2.325841 3.902670 1.099342 0.000000 20 O 3.456636 4.689770 1.421536 2.075626 0.000000 21 O 2.552144 4.108464 1.424148 2.074361 2.290656 22 H 3.808681 5.466486 1.097353 1.799161 2.069586 23 H 4.928700 4.514754 5.523096 5.781592 4.639391 21 22 23 21 O 0.000000 22 H 2.070021 0.000000 23 H 5.231881 6.488319 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 -2.121228 -0.641055 -0.751570 2 6 0 -1.203542 -1.357809 0.026163 3 6 0 -1.109440 1.354207 0.107031 4 6 0 -2.082755 0.750897 -0.706036 5 1 0 -2.702069 -1.147921 -1.518804 6 6 0 0.740946 -0.672905 -0.990369 7 1 0 0.520886 -1.260738 -1.867361 8 6 0 0.732612 0.737031 -0.925418 9 1 0 0.551064 1.381403 -1.772983 10 1 0 -0.998272 2.436499 0.069873 11 1 0 -1.136752 -2.436580 -0.100524 12 6 0 -0.785327 0.720963 1.448705 13 1 0 0.179252 1.096594 1.805176 14 1 0 -1.530695 1.073022 2.173228 15 6 0 -0.812152 -0.835236 1.394309 16 1 0 0.150979 -1.267451 1.685860 17 1 0 -1.540711 -1.211971 2.124384 18 6 0 2.382488 -0.030059 0.429729 19 1 0 2.141323 -0.078346 1.501204 20 8 0 1.820222 1.141012 -0.147518 21 8 0 1.814334 -1.147517 -0.246058 22 1 0 3.470929 -0.028081 0.290172 23 1 0 -2.631984 1.339406 -1.436879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9129563 1.0212135 0.9580895 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.7372390596 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001863 0.000596 -0.000380 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.507712073 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0095 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 -0.000031722 -0.000035859 -0.000111903 2 6 -0.008772211 -0.003115565 -0.004752279 3 6 -0.008243548 0.002764633 -0.005079128 4 6 0.000008646 0.000035017 -0.000007982 5 1 0.000027650 -0.000012610 0.000025551 6 6 0.008928646 0.003267205 0.004994252 7 1 -0.000030656 -0.000008443 -0.000128185 8 6 0.008059750 -0.002816387 0.005057926 9 1 0.000063380 -0.000075441 0.000136055 10 1 -0.000057684 0.000000994 -0.000087678 11 1 -0.000047956 -0.000007648 -0.000003430 12 6 0.000055147 -0.000055076 -0.000019547 13 1 -0.000029734 0.000007959 0.000010729 14 1 0.000017491 0.000005172 0.000002158 15 6 0.000078967 0.000010998 -0.000072446 16 1 -0.000007425 0.000022764 0.000004919 17 1 0.000003453 0.000011123 0.000016951 18 6 -0.000138076 0.000017870 0.000162341 19 1 0.000057197 -0.000020202 -0.000030891 20 8 0.000025493 -0.000073680 -0.000091185 21 8 -0.000049741 0.000085511 -0.000041106 22 1 0.000043156 -0.000007469 -0.000014449 23 1 0.000039778 -0.000000868 0.000029328 ------------------------------------------------------------------- Cartesian Forces: Max 0.008928646 RMS 0.002480736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007426067 RMS 0.000910782 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -6.66D-06 DEPred=-2.09D-06 R= 3.19D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 1.6045D+00 9.8910D-02 Trust test= 3.19D+00 RLast= 3.30D-02 DXMaxT set to 9.54D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00246 0.00609 0.00847 0.01422 0.01852 Eigenvalues --- 0.02115 0.02181 0.02552 0.02893 0.03322 Eigenvalues --- 0.03686 0.04274 0.04494 0.04640 0.04845 Eigenvalues --- 0.05303 0.05803 0.06759 0.07102 0.07202 Eigenvalues --- 0.07602 0.07880 0.08063 0.08523 0.08722 Eigenvalues --- 0.09850 0.10090 0.10551 0.11495 0.11663 Eigenvalues --- 0.11818 0.12324 0.12910 0.14884 0.15672 Eigenvalues --- 0.15893 0.19455 0.20680 0.26146 0.28918 Eigenvalues --- 0.29783 0.31337 0.31802 0.31961 0.32484 Eigenvalues --- 0.32517 0.32648 0.32727 0.33355 0.33886 Eigenvalues --- 0.34768 0.34842 0.35295 0.35380 0.36371 Eigenvalues --- 0.36531 0.41138 0.42536 0.45490 0.45838 Eigenvalues --- 0.488511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.89196775D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79746 -0.83513 -0.08951 0.22851 -0.10132 Iteration 1 RMS(Cart)= 0.00217573 RMS(Int)= 0.00001106 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000954 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000954 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64613 -0.00007 0.00012 0.00010 0.00022 2.64634 R2 2.63282 -0.00036 -0.00004 0.00004 0.00000 2.63282 R3 2.05532 -0.00001 -0.00004 0.00001 -0.00004 2.05529 R4 4.34368 -0.00743 -0.00001 0.00000 0.00000 4.34368 R5 4.84320 -0.00303 0.00276 0.00033 0.00309 4.84629 R6 2.05647 0.00000 -0.00002 -0.00002 -0.00004 2.05643 R7 2.86472 -0.00028 -0.00030 -0.00006 -0.00036 2.86436 R8 2.65397 -0.00017 0.00019 0.00007 0.00026 2.65424 R9 4.15740 -0.00632 0.00001 0.00000 0.00000 4.15741 R10 4.74034 -0.00236 -0.00295 -0.00065 -0.00360 4.73674 R11 2.05719 0.00040 -0.00001 0.00000 -0.00001 2.05719 R12 2.86973 -0.00020 -0.00020 -0.00001 -0.00020 2.86953 R13 2.05462 0.00000 0.00003 0.00000 0.00003 2.05465 R14 2.03800 0.00122 0.00038 -0.00007 0.00031 2.03832 R15 2.66726 0.00070 0.00107 -0.00029 0.00078 2.66804 R16 2.62626 0.00001 0.00016 0.00004 0.00021 2.62646 R17 2.04103 0.00099 -0.00015 -0.00003 -0.00017 2.04085 R18 2.63969 -0.00013 -0.00004 -0.00011 -0.00015 2.63954 R19 4.96742 -0.00127 -0.00479 -0.00154 -0.00632 4.96110 R20 2.06887 0.00003 0.00005 0.00005 0.00010 2.06897 R21 2.07393 0.00001 0.00005 -0.00001 0.00004 2.07396 R22 2.94302 -0.00047 0.00028 0.00009 0.00037 2.94340 R23 2.06960 0.00002 0.00003 0.00002 0.00005 2.06965 R24 2.07503 0.00002 0.00006 0.00001 0.00007 2.07510 R25 2.07745 -0.00002 0.00001 -0.00005 -0.00003 2.07742 R26 2.68631 0.00030 0.00017 -0.00010 0.00007 2.68638 R27 2.69125 0.00032 0.00036 -0.00001 0.00036 2.69161 R28 2.07370 -0.00004 -0.00047 0.00004 -0.00043 2.07327 A1 2.06593 -0.00016 -0.00027 0.00008 -0.00019 2.06574 A2 2.09815 0.00009 0.00049 -0.00013 0.00037 2.09852 A3 2.09833 0.00007 -0.00037 0.00016 -0.00021 2.09813 A4 1.72770 0.00006 -0.00032 -0.00032 -0.00065 1.72705 A5 1.58201 -0.00035 -0.00088 -0.00034 -0.00122 1.58079 A6 2.07485 -0.00011 0.00045 0.00005 0.00051 2.07536 A7 2.08750 0.00030 -0.00011 -0.00019 -0.00030 2.08720 A8 1.76397 0.00010 -0.00146 0.00002 -0.00144 1.76253 A9 1.64888 -0.00015 0.00119 0.00030 0.00150 1.65038 A10 1.48092 -0.00012 -0.00076 0.00009 -0.00066 1.48026 A11 2.07147 0.00041 0.00117 0.00029 0.00145 2.07292 A12 2.01633 -0.00019 -0.00007 0.00014 0.00007 2.01640 A13 1.76000 0.00001 -0.00050 0.00012 -0.00039 1.75961 A14 1.60033 -0.00023 -0.00028 0.00022 -0.00006 1.60027 A15 2.06928 -0.00023 -0.00004 0.00004 0.00001 2.06929 A16 2.07176 0.00032 -0.00048 -0.00011 -0.00059 2.07117 A17 1.74912 0.00063 -0.00053 -0.00034 -0.00087 1.74825 A18 1.69001 -0.00032 0.00100 0.00018 0.00118 1.69119 A19 2.12397 0.00009 0.00126 0.00021 0.00147 2.12543 A20 2.00747 -0.00026 0.00055 0.00009 0.00064 2.00811 A21 2.05697 -0.00022 0.00024 -0.00006 0.00018 2.05714 A22 2.10002 0.00010 -0.00053 0.00023 -0.00029 2.09973 A23 2.10217 0.00012 0.00019 -0.00008 0.00012 2.10229 A24 1.84658 0.00043 -0.00076 0.00038 -0.00039 1.84620 A25 1.89101 -0.00085 0.00133 0.00002 0.00136 1.89237 A26 2.19038 -0.00102 -0.00074 -0.00006 -0.00079 2.18959 A27 1.98993 0.00011 -0.00018 -0.00018 -0.00035 1.98958 A28 1.89764 -0.00009 -0.00035 -0.00017 -0.00054 1.89710 A29 1.88260 0.00005 0.00053 -0.00027 0.00026 1.88285 A30 1.88541 -0.00067 0.00115 0.00030 0.00146 1.88686 A31 2.16620 -0.00089 0.00058 0.00030 0.00087 2.16707 A32 1.88591 0.00011 -0.00021 0.00023 0.00000 1.88591 A33 1.97724 -0.00004 -0.00030 -0.00026 -0.00057 1.97667 A34 1.35757 -0.00175 0.00175 0.00041 0.00217 1.35974 A35 1.90990 0.00004 0.00058 -0.00017 0.00040 1.91030 A36 1.88025 0.00004 0.00020 -0.00013 0.00006 1.88031 A37 1.96291 -0.00012 -0.00017 0.00001 -0.00016 1.96275 A38 1.84768 -0.00002 0.00025 -0.00004 0.00021 1.84789 A39 1.94915 0.00001 -0.00038 0.00019 -0.00019 1.94896 A40 1.90912 0.00005 -0.00043 0.00013 -0.00030 1.90882 A41 1.96105 -0.00014 0.00013 0.00004 0.00016 1.96122 A42 1.90844 0.00005 0.00017 -0.00022 -0.00005 1.90839 A43 1.88650 0.00004 0.00016 -0.00007 0.00009 1.88659 A44 1.94970 0.00003 -0.00009 0.00021 0.00011 1.94981 A45 1.90820 0.00007 -0.00023 0.00011 -0.00012 1.90808 A46 1.84533 -0.00003 -0.00015 -0.00008 -0.00022 1.84510 A47 1.92324 0.00008 0.00014 -0.00035 -0.00020 1.92304 A48 1.91826 0.00010 0.00005 0.00001 0.00007 1.91833 A49 1.91944 0.00004 0.00077 -0.00003 0.00074 1.92018 A50 1.87121 0.00013 -0.00045 -0.00005 -0.00055 1.87066 A51 1.91686 -0.00019 -0.00017 0.00006 -0.00010 1.91676 A52 1.91428 -0.00016 -0.00037 0.00037 0.00001 1.91429 A53 1.87115 -0.00014 -0.00040 -0.00025 -0.00071 1.87044 A54 1.86952 -0.00010 -0.00045 -0.00010 -0.00061 1.86892 D1 -1.11719 0.00015 -0.00083 -0.00004 -0.00087 -1.11806 D2 -1.52804 -0.00028 -0.00042 0.00003 -0.00038 -1.52842 D3 -3.00237 0.00004 0.00095 0.00012 0.00107 -3.00129 D4 0.63532 0.00009 0.00035 0.00007 0.00042 0.63575 D5 1.80736 0.00015 -0.00168 0.00062 -0.00106 1.80629 D6 1.39650 -0.00028 -0.00126 0.00069 -0.00057 1.39593 D7 -0.07782 0.00004 0.00011 0.00077 0.00088 -0.07693 D8 -2.72331 0.00009 -0.00049 0.00072 0.00023 -2.72308 D9 0.01482 -0.00004 -0.00003 0.00022 0.00019 0.01501 D10 2.92374 0.00000 -0.00048 0.00068 0.00020 2.92394 D11 -2.90970 -0.00004 0.00070 -0.00040 0.00030 -2.90940 D12 -0.00078 0.00000 0.00025 0.00006 0.00032 -0.00046 D13 0.97646 0.00021 0.00121 0.00027 0.00148 0.97794 D14 3.00886 -0.00008 0.00105 0.00028 0.00131 3.01017 D15 3.10492 0.00015 0.00113 0.00023 0.00136 3.10628 D16 -1.14587 -0.00014 0.00098 0.00023 0.00120 -1.14467 D17 -1.13425 -0.00007 0.00110 0.00046 0.00156 -1.13270 D18 0.89814 -0.00036 0.00094 0.00046 0.00139 0.89954 D19 -0.58868 -0.00007 0.00006 -0.00030 -0.00024 -0.58892 D20 -2.76396 -0.00004 -0.00003 -0.00043 -0.00046 -2.76442 D21 1.51836 -0.00005 -0.00004 -0.00019 -0.00022 1.51814 D22 1.20877 -0.00003 0.00039 -0.00053 -0.00015 1.20862 D23 -0.96650 0.00000 0.00029 -0.00066 -0.00038 -0.96688 D24 -2.96737 -0.00001 0.00028 -0.00042 -0.00014 -2.96751 D25 1.31377 0.00000 -0.00032 -0.00069 -0.00101 1.31275 D26 -0.86151 0.00003 -0.00042 -0.00083 -0.00124 -0.86275 D27 -2.86237 0.00002 -0.00042 -0.00058 -0.00100 -2.86337 D28 3.03303 -0.00004 -0.00066 -0.00032 -0.00099 3.03204 D29 0.85775 -0.00001 -0.00076 -0.00045 -0.00121 0.85654 D30 -1.14311 -0.00002 -0.00076 -0.00021 -0.00098 -1.14408 D31 1.14285 -0.00031 0.00003 -0.00004 -0.00001 1.14284 D32 -1.76578 -0.00034 0.00058 -0.00055 0.00004 -1.76574 D33 1.56041 0.00005 0.00044 0.00008 0.00051 1.56092 D34 -1.34822 0.00001 0.00099 -0.00043 0.00056 -1.34766 D35 3.02869 0.00037 -0.00094 -0.00035 -0.00129 3.02740 D36 0.12007 0.00034 -0.00039 -0.00086 -0.00125 0.11882 D37 -0.67332 -0.00004 -0.00069 -0.00029 -0.00098 -0.67429 D38 2.70125 -0.00008 -0.00014 -0.00080 -0.00093 2.70031 D39 -0.99454 0.00003 0.00069 0.00026 0.00094 -0.99360 D40 -3.02910 0.00023 0.00004 -0.00002 0.00004 -3.02907 D41 -3.12292 0.00006 0.00107 0.00028 0.00135 -3.12157 D42 1.12570 0.00026 0.00043 0.00001 0.00044 1.12615 D43 1.11776 0.00027 0.00035 0.00022 0.00057 1.11833 D44 -0.91680 0.00048 -0.00029 -0.00006 -0.00033 -0.91713 D45 2.82764 0.00008 0.00085 0.00016 0.00101 2.82865 D46 -1.45449 0.00010 0.00154 -0.00004 0.00150 -1.45300 D47 0.65066 0.00012 0.00103 0.00004 0.00107 0.65173 D48 0.97144 0.00016 0.00097 -0.00006 0.00091 0.97235 D49 2.97249 0.00019 0.00166 -0.00026 0.00140 2.97389 D50 -1.20553 0.00021 0.00115 -0.00018 0.00098 -1.20456 D51 0.86957 0.00005 0.00062 -0.00024 0.00038 0.86995 D52 2.87062 0.00007 0.00131 -0.00044 0.00087 2.87149 D53 -1.30741 0.00009 0.00080 -0.00035 0.00044 -1.30696 D54 -0.85519 -0.00032 0.00092 0.00021 0.00113 -0.85406 D55 1.14586 -0.00030 0.00161 0.00001 0.00162 1.14748 D56 -3.03217 -0.00028 0.00110 0.00009 0.00120 -3.03097 D57 0.00638 -0.00014 -0.00082 -0.00033 -0.00114 0.00523 D58 -1.86355 -0.00183 0.00058 0.00020 0.00078 -1.86277 D59 2.04061 -0.00086 0.00070 0.00000 0.00070 2.04132 D60 1.81260 0.00201 0.00009 0.00021 0.00030 1.81290 D61 -0.05733 0.00032 0.00149 0.00074 0.00223 -0.05510 D62 -2.43635 0.00129 0.00162 0.00054 0.00215 -2.43420 D63 -2.02152 0.00066 -0.00180 -0.00046 -0.00227 -2.02379 D64 2.39174 -0.00102 -0.00041 0.00006 -0.00034 2.39140 D65 0.01271 -0.00005 -0.00028 -0.00014 -0.00042 0.01229 D66 -1.87163 0.00022 0.00530 0.00054 0.00585 -1.86578 D67 2.66371 -0.00142 0.00303 0.00037 0.00340 2.66712 D68 0.12749 0.00024 0.00492 0.00091 0.00583 0.13331 D69 2.32725 0.00126 -0.00043 -0.00051 -0.00095 2.32630 D70 -0.33177 -0.00029 0.00008 0.00000 0.00008 -0.33169 D71 -1.61099 0.00027 -0.00050 -0.00010 -0.00062 -1.61161 D72 1.88434 -0.00040 -0.00338 -0.00073 -0.00411 1.88023 D73 -0.14806 -0.00016 -0.00450 -0.00069 -0.00518 -0.15325 D74 -2.61755 0.00112 -0.00481 -0.00110 -0.00591 -2.62346 D75 -0.03518 -0.00001 -0.00081 0.00025 -0.00056 -0.03573 D76 2.11717 -0.00003 -0.00056 0.00015 -0.00041 2.11676 D77 -2.12968 -0.00001 -0.00094 0.00024 -0.00070 -2.13038 D78 -2.19042 0.00002 -0.00115 0.00033 -0.00082 -2.19124 D79 -0.03807 -0.00001 -0.00090 0.00023 -0.00068 -0.03875 D80 1.99826 0.00002 -0.00128 0.00032 -0.00096 1.99730 D81 2.05329 0.00000 -0.00096 0.00018 -0.00078 2.05251 D82 -2.07755 -0.00003 -0.00071 0.00008 -0.00063 -2.07818 D83 -0.04122 0.00000 -0.00109 0.00017 -0.00092 -0.04214 D84 -1.86170 0.00008 0.00764 0.00145 0.00910 -1.85261 D85 0.22551 0.00032 0.00752 0.00123 0.00874 0.23424 D86 2.30436 0.00009 0.00671 0.00167 0.00837 2.31273 D87 1.87289 -0.00012 -0.00774 -0.00179 -0.00953 1.86335 D88 -0.21752 -0.00036 -0.00768 -0.00134 -0.00901 -0.22652 D89 -2.29802 -0.00011 -0.00700 -0.00158 -0.00857 -2.30660 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.017239 0.001800 NO RMS Displacement 0.002177 0.001200 NO Predicted change in Energy=-1.618591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137532 0.613989 -0.679537 2 6 0 1.192571 1.351241 0.044747 3 6 0 1.076575 -1.358167 0.173774 4 6 0 2.087626 -0.776543 -0.608710 5 1 0 2.753684 1.101961 -1.431291 6 6 0 -0.710795 0.658713 -1.042017 7 1 0 -0.449559 1.226459 -1.921144 8 6 0 -0.715359 -0.750038 -0.948353 9 1 0 -0.501110 -1.413392 -1.773217 10 1 0 0.959021 -2.440197 0.151855 11 1 0 1.137334 2.427579 -0.105784 12 6 0 0.701638 -0.697056 1.488371 13 1 0 -0.279320 -1.059788 1.812169 14 1 0 1.414419 -1.038846 2.249696 15 6 0 0.741004 0.857788 1.404933 16 1 0 -0.230527 1.301356 1.647562 17 1 0 1.440845 1.244481 2.157599 18 6 0 -2.413389 0.054749 0.321726 19 1 0 -2.209696 0.123164 1.399845 20 8 0 -1.839132 -1.131274 -0.211605 21 8 0 -1.813293 1.154392 -0.356068 22 1 0 -3.495884 0.056842 0.143164 23 1 0 2.663444 -1.382344 -1.304126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400385 0.000000 3 C 2.396491 2.714958 0.000000 4 C 1.393229 2.399082 1.404561 0.000000 5 H 1.087610 2.162847 3.382479 2.156167 0.000000 6 C 2.871648 2.298577 2.956458 3.174725 3.514345 7 H 2.934237 2.564544 3.660336 3.488812 3.242873 8 C 3.173613 3.006961 2.200004 2.823612 3.961993 9 H 3.502691 3.717088 2.506575 2.909159 4.127663 10 H 3.377596 3.800134 1.088618 2.149407 4.274817 11 H 2.149116 1.088217 3.796541 3.379703 2.475242 12 C 2.912123 2.553544 1.518490 2.514962 3.996472 13 H 3.853738 3.332162 2.147515 3.397546 4.938857 14 H 3.440227 3.259376 2.127336 2.948304 4.463895 15 C 2.520862 1.515755 2.557111 2.922189 3.486355 16 H 3.390511 2.143994 3.309627 3.844771 4.292390 17 H 2.988683 2.130066 3.292723 3.486449 3.824132 18 C 4.693203 3.841947 3.768032 4.670749 5.555931 19 H 4.843875 3.862626 3.807515 4.828120 5.797286 20 O 4.367925 3.926808 2.949805 3.962696 5.250614 21 O 4.000711 3.038852 3.865879 4.359990 4.692136 22 H 5.720370 4.864850 4.786499 5.695212 6.529035 23 H 2.156859 3.384585 2.168623 1.087273 2.489195 6 7 8 9 10 6 C 0.000000 7 H 1.078631 0.000000 8 C 1.411868 2.218899 0.000000 9 H 2.207315 2.644495 1.079973 0.000000 10 H 3.717103 4.441372 2.621191 2.625302 0.000000 11 H 2.724152 2.693780 3.773545 4.496431 4.877850 12 C 3.199365 4.080436 2.819275 3.549324 2.211575 13 H 3.359433 4.381042 2.811860 3.609601 2.489109 14 H 4.270084 5.099209 3.853165 4.471395 2.563613 15 C 2.852178 3.551922 3.200634 4.098994 3.534748 16 H 2.806685 3.576205 3.343958 4.375477 4.201355 17 H 3.900028 4.495564 4.274840 5.127065 4.222797 18 C 2.263491 3.203123 2.268058 3.193906 4.198423 19 H 2.914825 3.917181 2.917115 3.917728 4.262519 20 O 2.273055 3.226816 1.396784 2.075699 3.110473 21 O 1.389865 2.077119 2.276645 3.213044 4.567798 22 H 3.086037 3.861278 3.094154 3.847438 5.107001 23 H 3.952228 4.108206 3.455820 3.199283 2.478707 11 12 13 14 15 11 H 0.000000 12 C 3.534757 0.000000 13 H 4.224592 1.094850 0.000000 14 H 4.200139 1.097494 1.749463 0.000000 15 C 2.214405 1.557579 2.209977 2.182735 0.000000 16 H 2.492718 2.210865 2.367378 2.923176 1.095214 17 H 2.571914 2.182626 2.896195 2.285336 1.098095 18 C 4.291936 3.410229 2.831583 4.423249 3.430511 19 H 4.333573 3.025964 2.301247 3.899580 3.040778 20 O 4.640688 3.087714 2.556127 4.080704 3.636849 21 O 3.223329 3.626940 3.457877 4.692380 3.116655 22 H 5.210478 4.471816 3.791929 5.454272 4.492750 23 H 4.275576 3.480854 4.298278 3.782553 4.006616 16 17 18 19 20 16 H 0.000000 17 H 1.748387 0.000000 18 C 2.841964 4.431818 0.000000 19 H 2.316595 3.893327 1.099324 0.000000 20 O 3.458584 4.692078 1.421571 2.075501 0.000000 21 O 2.557593 4.112913 1.424336 2.074559 2.290372 22 H 3.804548 5.462576 1.097126 1.799424 2.069374 23 H 4.928466 4.514254 5.521128 5.772824 4.640025 21 22 23 21 O 0.000000 22 H 2.070015 0.000000 23 H 5.232114 6.488700 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 -2.119740 -0.643394 -0.751645 2 6 0 -1.202363 -1.358034 0.028604 3 6 0 -1.109660 1.354292 0.104019 4 6 0 -2.081979 0.748664 -0.708755 5 1 0 -2.699483 -1.151812 -1.518655 6 6 0 0.741873 -0.674693 -0.989456 7 1 0 0.522753 -1.262944 -1.866606 8 6 0 0.733225 0.735727 -0.926111 9 1 0 0.550704 1.379768 -1.773601 10 1 0 -0.998287 2.436453 0.063858 11 1 0 -1.133659 -2.436893 -0.096128 12 6 0 -0.787889 0.724109 1.447575 13 1 0 0.175706 1.100916 1.805622 14 1 0 -1.535265 1.076728 2.169782 15 6 0 -0.813507 -0.832408 1.396092 16 1 0 0.149427 -1.263493 1.690060 17 1 0 -1.542853 -1.208175 2.125933 18 6 0 2.379678 -0.029230 0.433346 19 1 0 2.129802 -0.076192 1.502864 20 8 0 1.821444 1.140882 -0.149816 21 8 0 1.816732 -1.147470 -0.245893 22 1 0 3.468898 -0.027093 0.301890 23 1 0 -2.630969 1.335239 -1.441356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9119984 1.0210671 0.9581992 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.6999231722 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000911 0.000413 -0.000152 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.507713980 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0095 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 -0.000041316 -0.000078390 -0.000059723 2 6 -0.008827773 -0.003111240 -0.004975355 3 6 -0.008234225 0.002826428 -0.005190584 4 6 0.000016459 0.000042648 -0.000028963 5 1 0.000024515 0.000013991 0.000028161 6 6 0.008912177 0.003071753 0.005010866 7 1 -0.000009362 -0.000019871 -0.000009194 8 6 0.008156502 -0.002760964 0.005117752 9 1 0.000020644 -0.000024814 0.000041455 10 1 -0.000024438 0.000006777 -0.000026657 11 1 0.000019277 -0.000003314 0.000010412 12 6 -0.000001391 0.000029610 0.000016643 13 1 0.000003578 -0.000002821 0.000001132 14 1 -0.000006274 -0.000004256 0.000000633 15 6 0.000012379 -0.000035135 0.000007184 16 1 0.000001408 0.000007281 0.000008382 17 1 0.000002915 -0.000002992 -0.000002239 18 6 0.000015457 0.000040558 0.000014957 19 1 -0.000006711 0.000006423 -0.000006653 20 8 0.000012429 -0.000021487 -0.000031027 21 8 -0.000070873 0.000024882 0.000052360 22 1 0.000007887 0.000005076 -0.000007680 23 1 0.000016736 -0.000010145 0.000028139 ------------------------------------------------------------------- Cartesian Forces: Max 0.008912177 RMS 0.002494773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007461342 RMS 0.000916526 Search for a local minimum. Step number 11 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 5 6 7 8 9 10 11 DE= -1.91D-06 DEPred=-1.62D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 1.6045D+00 8.4654D-02 Trust test= 1.18D+00 RLast= 2.82D-02 DXMaxT set to 9.54D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.00612 0.00808 0.01233 0.01833 Eigenvalues --- 0.02037 0.02179 0.02482 0.02890 0.03312 Eigenvalues --- 0.03682 0.04274 0.04506 0.04639 0.04857 Eigenvalues --- 0.05170 0.05835 0.06772 0.07116 0.07209 Eigenvalues --- 0.07637 0.07856 0.08066 0.08528 0.08888 Eigenvalues --- 0.09674 0.09897 0.10571 0.11481 0.11655 Eigenvalues --- 0.11813 0.12319 0.12781 0.14820 0.15656 Eigenvalues --- 0.15814 0.19474 0.20719 0.26160 0.28826 Eigenvalues --- 0.29834 0.31322 0.31818 0.31976 0.32453 Eigenvalues --- 0.32485 0.32588 0.32725 0.33269 0.33890 Eigenvalues --- 0.34774 0.34845 0.35294 0.35381 0.36303 Eigenvalues --- 0.36530 0.40957 0.42225 0.45718 0.46328 Eigenvalues --- 0.490971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.61489041D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38822 -0.51507 -0.09167 0.31771 -0.09919 Iteration 1 RMS(Cart)= 0.00039853 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000291 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64634 -0.00011 0.00002 0.00007 0.00008 2.64643 R2 2.63282 -0.00040 -0.00002 -0.00007 -0.00009 2.63273 R3 2.05529 0.00000 -0.00001 0.00001 0.00000 2.05529 R4 4.34368 -0.00746 0.00000 0.00000 0.00000 4.34368 R5 4.84629 -0.00311 0.00101 -0.00013 0.00089 4.84718 R6 2.05643 -0.00001 -0.00002 -0.00001 -0.00002 2.05641 R7 2.86436 -0.00021 -0.00008 0.00006 -0.00002 2.86434 R8 2.65424 -0.00019 0.00000 0.00005 0.00005 2.65429 R9 4.15741 -0.00638 0.00000 0.00000 -0.00001 4.15740 R10 4.73674 -0.00236 -0.00065 -0.00035 -0.00100 4.73574 R11 2.05719 0.00038 -0.00001 0.00000 -0.00001 2.05718 R12 2.86953 -0.00016 -0.00002 0.00005 0.00004 2.86957 R13 2.05465 0.00000 0.00000 -0.00001 -0.00001 2.05464 R14 2.03832 0.00118 -0.00005 0.00010 0.00004 2.03836 R15 2.66804 0.00055 -0.00015 0.00002 -0.00014 2.66791 R16 2.62646 0.00000 0.00013 0.00014 0.00027 2.62673 R17 2.04085 0.00100 -0.00009 0.00006 -0.00003 2.04082 R18 2.63954 -0.00012 -0.00008 0.00000 -0.00008 2.63946 R19 4.96110 -0.00123 -0.00168 -0.00071 -0.00239 4.95871 R20 2.06897 0.00000 0.00000 0.00000 0.00000 2.06897 R21 2.07396 0.00000 0.00001 -0.00002 -0.00001 2.07396 R22 2.94340 -0.00055 -0.00003 -0.00002 -0.00006 2.94334 R23 2.06965 0.00000 0.00002 0.00000 0.00002 2.06968 R24 2.07510 0.00000 0.00003 -0.00003 0.00000 2.07510 R25 2.07742 -0.00001 -0.00009 0.00005 -0.00004 2.07738 R26 2.68638 0.00026 0.00010 0.00006 0.00016 2.68654 R27 2.69161 0.00019 0.00009 -0.00016 -0.00007 2.69153 R28 2.07327 -0.00001 -0.00003 0.00001 -0.00002 2.07324 A1 2.06574 -0.00015 0.00000 0.00002 0.00002 2.06576 A2 2.09852 0.00006 0.00006 -0.00005 0.00002 2.09853 A3 2.09813 0.00009 0.00003 0.00007 0.00011 2.09823 A4 1.72705 0.00006 -0.00017 -0.00007 -0.00024 1.72681 A5 1.58079 -0.00034 -0.00024 -0.00016 -0.00039 1.58040 A6 2.07536 -0.00013 0.00010 -0.00006 0.00003 2.07539 A7 2.08720 0.00032 -0.00007 -0.00003 -0.00011 2.08710 A8 1.76253 0.00013 -0.00008 0.00012 0.00004 1.76258 A9 1.65038 -0.00018 0.00012 0.00005 0.00018 1.65055 A10 1.48026 -0.00009 0.00011 0.00014 0.00025 1.48051 A11 2.07292 0.00037 0.00005 0.00011 0.00016 2.07308 A12 2.01640 -0.00019 0.00004 0.00005 0.00008 2.01649 A13 1.75961 0.00003 0.00020 0.00013 0.00033 1.75994 A14 1.60027 -0.00024 0.00045 0.00012 0.00057 1.60084 A15 2.06929 -0.00024 0.00004 -0.00003 0.00001 2.06930 A16 2.07117 0.00035 -0.00011 0.00003 -0.00008 2.07109 A17 1.74825 0.00064 -0.00030 -0.00014 -0.00044 1.74781 A18 1.69119 -0.00034 0.00003 -0.00001 0.00002 1.69121 A19 2.12543 0.00007 0.00002 0.00003 0.00004 2.12548 A20 2.00811 -0.00029 0.00010 0.00001 0.00011 2.00822 A21 2.05714 -0.00024 0.00001 -0.00004 -0.00003 2.05712 A22 2.09973 0.00013 0.00004 0.00007 0.00012 2.09984 A23 2.10229 0.00012 0.00004 -0.00001 0.00003 2.10232 A24 1.84620 0.00045 0.00020 0.00018 0.00037 1.84657 A25 1.89237 -0.00086 -0.00042 -0.00003 -0.00045 1.89192 A26 2.18959 -0.00100 -0.00013 -0.00010 -0.00023 2.18936 A27 1.98958 0.00008 -0.00011 0.00003 -0.00008 1.98950 A28 1.89710 -0.00007 -0.00004 0.00003 -0.00001 1.89709 A29 1.88285 0.00004 -0.00016 -0.00020 -0.00036 1.88250 A30 1.88686 -0.00067 -0.00010 0.00020 0.00009 1.88696 A31 2.16707 -0.00093 0.00040 0.00010 0.00050 2.16757 A32 1.88591 0.00009 0.00019 -0.00010 0.00009 1.88601 A33 1.97667 0.00000 -0.00015 0.00019 0.00003 1.97671 A34 1.35974 -0.00180 0.00052 0.00020 0.00071 1.36046 A35 1.91030 0.00004 0.00007 -0.00001 0.00006 1.91036 A36 1.88031 0.00004 -0.00003 0.00001 -0.00002 1.88030 A37 1.96275 -0.00013 -0.00004 0.00000 -0.00004 1.96271 A38 1.84789 -0.00002 -0.00001 0.00000 -0.00001 1.84789 A39 1.94896 0.00003 0.00006 -0.00004 0.00002 1.94898 A40 1.90882 0.00005 -0.00005 0.00004 -0.00001 1.90881 A41 1.96122 -0.00016 0.00007 -0.00002 0.00004 1.96126 A42 1.90839 0.00006 -0.00002 0.00006 0.00004 1.90843 A43 1.88659 0.00004 -0.00002 -0.00005 -0.00007 1.88652 A44 1.94981 0.00004 0.00010 -0.00004 0.00006 1.94988 A45 1.90808 0.00007 -0.00004 0.00001 -0.00003 1.90805 A46 1.84510 -0.00003 -0.00010 0.00004 -0.00006 1.84504 A47 1.92304 0.00012 -0.00015 0.00022 0.00006 1.92310 A48 1.91833 0.00010 -0.00006 0.00007 0.00001 1.91833 A49 1.92018 0.00000 0.00019 -0.00011 0.00008 1.92025 A50 1.87066 0.00014 0.00005 -0.00003 0.00003 1.87069 A51 1.91676 -0.00018 -0.00006 0.00000 -0.00006 1.91670 A52 1.91429 -0.00017 0.00004 -0.00016 -0.00012 1.91416 A53 1.87044 -0.00016 -0.00006 0.00005 0.00001 1.87045 A54 1.86892 -0.00009 -0.00002 -0.00004 -0.00004 1.86887 D1 -1.11806 0.00017 -0.00006 0.00006 0.00000 -1.11806 D2 -1.52842 -0.00026 0.00010 0.00006 0.00015 -1.52827 D3 -3.00129 0.00003 0.00011 -0.00003 0.00008 -3.00121 D4 0.63575 0.00009 -0.00004 0.00007 0.00003 0.63578 D5 1.80629 0.00017 0.00045 0.00029 0.00074 1.80704 D6 1.39593 -0.00026 0.00060 0.00029 0.00090 1.39683 D7 -0.07693 0.00002 0.00062 0.00021 0.00083 -0.07610 D8 -2.72308 0.00008 0.00047 0.00031 0.00078 -2.72230 D9 0.01501 -0.00004 0.00015 0.00001 0.00016 0.01517 D10 2.92394 -0.00001 0.00058 0.00015 0.00073 2.92468 D11 -2.90940 -0.00003 -0.00036 -0.00021 -0.00057 -2.90997 D12 -0.00046 0.00000 0.00007 -0.00007 0.00000 -0.00046 D13 0.97794 0.00020 0.00044 0.00012 0.00055 0.97849 D14 3.01017 -0.00006 0.00028 0.00022 0.00051 3.01068 D15 3.10628 0.00012 0.00046 0.00006 0.00052 3.10681 D16 -1.14467 -0.00014 0.00031 0.00017 0.00048 -1.14419 D17 -1.13270 -0.00010 0.00052 0.00015 0.00067 -1.13203 D18 0.89954 -0.00036 0.00036 0.00026 0.00063 0.90016 D19 -0.58892 -0.00007 0.00000 -0.00015 -0.00015 -0.58907 D20 -2.76442 -0.00004 -0.00016 -0.00013 -0.00030 -2.76472 D21 1.51814 -0.00006 -0.00002 -0.00019 -0.00021 1.51793 D22 1.20862 -0.00003 -0.00014 -0.00020 -0.00035 1.20827 D23 -0.96688 0.00000 -0.00031 -0.00019 -0.00049 -0.96738 D24 -2.96751 -0.00002 -0.00016 -0.00024 -0.00040 -2.96791 D25 1.31275 0.00001 -0.00036 -0.00030 -0.00066 1.31209 D26 -0.86275 0.00004 -0.00052 -0.00029 -0.00080 -0.86355 D27 -2.86337 0.00002 -0.00037 -0.00034 -0.00071 -2.86409 D28 3.03204 -0.00002 -0.00016 -0.00003 -0.00019 3.03185 D29 0.85654 0.00001 -0.00033 -0.00001 -0.00034 0.85620 D30 -1.14408 -0.00001 -0.00018 -0.00006 -0.00025 -1.14433 D31 1.14284 -0.00031 -0.00012 0.00005 -0.00007 1.14277 D32 -1.76574 -0.00034 -0.00055 -0.00010 -0.00065 -1.76639 D33 1.56092 0.00005 0.00005 0.00012 0.00016 1.56108 D34 -1.34766 0.00001 -0.00038 -0.00003 -0.00042 -1.34808 D35 3.02740 0.00039 -0.00034 -0.00005 -0.00039 3.02701 D36 0.11882 0.00035 -0.00077 -0.00020 -0.00097 0.11785 D37 -0.67429 -0.00004 -0.00025 -0.00002 -0.00026 -0.67456 D38 2.70031 -0.00007 -0.00068 -0.00017 -0.00085 2.69947 D39 -0.99360 0.00001 0.00049 0.00012 0.00060 -0.99300 D40 -3.02907 0.00023 0.00040 0.00024 0.00063 -3.02843 D41 -3.12157 0.00005 0.00048 0.00015 0.00063 -3.12094 D42 1.12615 0.00027 0.00039 0.00027 0.00066 1.12681 D43 1.11833 0.00029 0.00043 0.00018 0.00061 1.11894 D44 -0.91713 0.00051 0.00035 0.00030 0.00064 -0.91649 D45 2.82865 0.00009 0.00029 -0.00012 0.00017 2.82882 D46 -1.45300 0.00010 0.00030 -0.00012 0.00018 -1.45282 D47 0.65173 0.00011 0.00020 -0.00007 0.00013 0.65186 D48 0.97235 0.00016 0.00007 -0.00027 -0.00020 0.97215 D49 2.97389 0.00017 0.00008 -0.00027 -0.00019 2.97370 D50 -1.20456 0.00019 -0.00003 -0.00022 -0.00025 -1.20480 D51 0.86995 0.00006 -0.00027 -0.00035 -0.00063 0.86932 D52 2.87149 0.00007 -0.00026 -0.00035 -0.00062 2.87088 D53 -1.30696 0.00008 -0.00037 -0.00030 -0.00067 -1.30763 D54 -0.85406 -0.00032 0.00037 -0.00011 0.00026 -0.85380 D55 1.14748 -0.00030 0.00038 -0.00011 0.00027 1.14775 D56 -3.03097 -0.00029 0.00027 -0.00005 0.00022 -3.03075 D57 0.00523 -0.00014 -0.00050 -0.00016 -0.00065 0.00458 D58 -1.86277 -0.00183 -0.00014 0.00022 0.00009 -1.86268 D59 2.04132 -0.00085 -0.00060 -0.00008 -0.00068 2.04063 D60 1.81290 0.00201 0.00035 -0.00018 0.00017 1.81307 D61 -0.05510 0.00031 0.00071 0.00020 0.00091 -0.05419 D62 -2.43420 0.00130 0.00024 -0.00010 0.00014 -2.43407 D63 -2.02379 0.00066 -0.00009 -0.00023 -0.00032 -2.02411 D64 2.39140 -0.00103 0.00027 0.00015 0.00042 2.39182 D65 0.01229 -0.00005 -0.00020 -0.00015 -0.00035 0.01194 D66 -1.86578 0.00019 -0.00021 0.00012 -0.00009 -1.86587 D67 2.66712 -0.00141 -0.00062 0.00023 -0.00039 2.66673 D68 0.13331 0.00023 -0.00023 0.00033 0.00010 0.13342 D69 2.32630 0.00127 -0.00041 -0.00036 -0.00077 2.32553 D70 -0.33169 -0.00030 0.00010 -0.00001 0.00009 -0.33160 D71 -1.61161 0.00025 0.00021 -0.00015 0.00007 -1.61154 D72 1.88023 -0.00040 0.00040 -0.00027 0.00014 1.88037 D73 -0.15325 -0.00015 0.00055 -0.00008 0.00046 -0.15279 D74 -2.62346 0.00117 -0.00011 -0.00033 -0.00044 -2.62390 D75 -0.03573 -0.00001 -0.00008 0.00016 0.00008 -0.03566 D76 2.11676 -0.00003 0.00002 0.00020 0.00021 2.11697 D77 -2.13038 0.00000 -0.00007 0.00023 0.00016 -2.13022 D78 -2.19124 0.00002 -0.00018 0.00020 0.00002 -2.19123 D79 -0.03875 0.00000 -0.00008 0.00024 0.00015 -0.03860 D80 1.99730 0.00002 -0.00018 0.00027 0.00010 1.99740 D81 2.05251 0.00000 -0.00017 0.00020 0.00002 2.05253 D82 -2.07818 -0.00002 -0.00008 0.00024 0.00016 -2.07803 D83 -0.04214 0.00000 -0.00017 0.00027 0.00010 -0.04203 D84 -1.85261 0.00004 -0.00056 0.00010 -0.00046 -1.85306 D85 0.23424 0.00031 -0.00069 0.00030 -0.00039 0.23385 D86 2.31273 0.00008 -0.00065 0.00010 -0.00055 2.31218 D87 1.86335 -0.00006 0.00037 -0.00008 0.00029 1.86364 D88 -0.22652 -0.00035 0.00056 -0.00037 0.00019 -0.22634 D89 -2.30660 -0.00011 0.00059 -0.00028 0.00031 -2.30629 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001779 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-1.685260D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4004 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3932 -DE/DX = -0.0004 ! ! R3 R(1,5) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,6) 2.2986 -DE/DX = -0.0075 ! ! R5 R(2,7) 2.5645 -DE/DX = -0.0031 ! ! R6 R(2,11) 1.0882 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5158 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.4046 -DE/DX = -0.0002 ! ! R9 R(3,8) 2.2 -DE/DX = -0.0064 ! ! R10 R(3,9) 2.5066 -DE/DX = -0.0024 ! ! R11 R(3,10) 1.0886 -DE/DX = 0.0004 ! ! R12 R(3,12) 1.5185 -DE/DX = -0.0002 ! ! R13 R(4,23) 1.0873 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0786 -DE/DX = 0.0012 ! ! R15 R(6,8) 1.4119 -DE/DX = 0.0006 ! ! R16 R(6,21) 1.3899 -DE/DX = 0.0 ! ! R17 R(8,9) 1.08 -DE/DX = 0.001 ! ! R18 R(8,20) 1.3968 -DE/DX = -0.0001 ! ! R19 R(9,10) 2.6253 -DE/DX = -0.0012 ! ! R20 R(12,13) 1.0949 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0975 -DE/DX = 0.0 ! ! R22 R(12,15) 1.5576 -DE/DX = -0.0005 ! ! R23 R(15,16) 1.0952 -DE/DX = 0.0 ! ! R24 R(15,17) 1.0981 -DE/DX = 0.0 ! ! R25 R(18,19) 1.0993 -DE/DX = 0.0 ! ! R26 R(18,20) 1.4216 -DE/DX = 0.0003 ! ! R27 R(18,21) 1.4243 -DE/DX = 0.0002 ! ! R28 R(18,22) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.3581 -DE/DX = -0.0002 ! ! A2 A(2,1,5) 120.2361 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 120.2137 -DE/DX = 0.0001 ! ! A4 A(1,2,6) 98.9526 -DE/DX = 0.0001 ! ! A5 A(1,2,7) 90.5726 -DE/DX = -0.0003 ! ! A6 A(1,2,11) 118.9093 -DE/DX = -0.0001 ! ! A7 A(1,2,15) 119.588 -DE/DX = 0.0003 ! ! A8 A(6,2,11) 100.9857 -DE/DX = 0.0001 ! ! A9 A(6,2,15) 94.5597 -DE/DX = -0.0002 ! ! A10 A(7,2,11) 84.8125 -DE/DX = -0.0001 ! ! A11 A(7,2,15) 118.7695 -DE/DX = 0.0004 ! ! A12 A(11,2,15) 115.5313 -DE/DX = -0.0002 ! ! A13 A(4,3,8) 100.8183 -DE/DX = 0.0 ! ! A14 A(4,3,9) 91.6887 -DE/DX = -0.0002 ! ! A15 A(4,3,10) 118.5617 -DE/DX = -0.0002 ! ! A16 A(4,3,12) 118.669 -DE/DX = 0.0004 ! ! A17 A(8,3,10) 100.1673 -DE/DX = 0.0006 ! ! A18 A(8,3,12) 96.8983 -DE/DX = -0.0003 ! ! A19 A(9,3,12) 121.7784 -DE/DX = 0.0001 ! ! A20 A(10,3,12) 115.0563 -DE/DX = -0.0003 ! ! A21 A(1,4,3) 117.8657 -DE/DX = -0.0002 ! ! A22 A(1,4,23) 120.3055 -DE/DX = 0.0001 ! ! A23 A(3,4,23) 120.4522 -DE/DX = 0.0001 ! ! A24 A(2,6,8) 105.7792 -DE/DX = 0.0004 ! ! A25 A(2,6,21) 108.4248 -DE/DX = -0.0009 ! ! A26 A(7,6,8) 125.454 -DE/DX = -0.001 ! ! A27 A(7,6,21) 113.9945 -DE/DX = 0.0001 ! ! A28 A(8,6,21) 108.6959 -DE/DX = -0.0001 ! ! A29 A(3,8,6) 107.8795 -DE/DX = 0.0 ! ! A30 A(3,8,20) 108.1093 -DE/DX = -0.0007 ! ! A31 A(6,8,9) 124.1641 -DE/DX = -0.0009 ! ! A32 A(6,8,20) 108.0549 -DE/DX = 0.0001 ! ! A33 A(9,8,20) 113.2551 -DE/DX = 0.0 ! ! A34 A(8,9,10) 77.9076 -DE/DX = -0.0018 ! ! A35 A(3,12,13) 109.4523 -DE/DX = 0.0 ! ! A36 A(3,12,14) 107.7341 -DE/DX = 0.0 ! ! A37 A(3,12,15) 112.4572 -DE/DX = -0.0001 ! ! A38 A(13,12,14) 105.8766 -DE/DX = 0.0 ! ! A39 A(13,12,15) 111.6671 -DE/DX = 0.0 ! ! A40 A(14,12,15) 109.3676 -DE/DX = 0.0001 ! ! A41 A(2,15,12) 112.3695 -DE/DX = -0.0002 ! ! A42 A(2,15,16) 109.3429 -DE/DX = 0.0001 ! ! A43 A(2,15,17) 108.0936 -DE/DX = 0.0 ! ! A44 A(12,15,16) 111.7161 -DE/DX = 0.0 ! ! A45 A(12,15,17) 109.3246 -DE/DX = 0.0001 ! ! A46 A(16,15,17) 105.7167 -DE/DX = 0.0 ! ! A47 A(19,18,20) 110.1822 -DE/DX = 0.0001 ! ! A48 A(19,18,21) 109.912 -DE/DX = 0.0001 ! ! A49 A(19,18,22) 110.0179 -DE/DX = 0.0 ! ! A50 A(20,18,21) 107.1809 -DE/DX = 0.0001 ! ! A51 A(20,18,22) 109.8222 -DE/DX = -0.0002 ! ! A52 A(21,18,22) 109.6806 -DE/DX = -0.0002 ! ! A53 A(8,20,18) 107.1681 -DE/DX = -0.0002 ! ! A54 A(6,21,18) 107.081 -DE/DX = -0.0001 ! ! D1 D(4,1,2,6) -64.0602 -DE/DX = 0.0002 ! ! D2 D(4,1,2,7) -87.5721 -DE/DX = -0.0003 ! ! D3 D(4,1,2,11) -171.9613 -DE/DX = 0.0 ! ! D4 D(4,1,2,15) 36.4258 -DE/DX = 0.0001 ! ! D5 D(5,1,2,6) 103.493 -DE/DX = 0.0002 ! ! D6 D(5,1,2,7) 79.9812 -DE/DX = -0.0003 ! ! D7 D(5,1,2,11) -4.408 -DE/DX = 0.0 ! ! D8 D(5,1,2,15) -156.021 -DE/DX = 0.0001 ! ! D9 D(2,1,4,3) 0.8599 -DE/DX = 0.0 ! ! D10 D(2,1,4,23) 167.5297 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -166.6963 -DE/DX = 0.0 ! ! D12 D(5,1,4,23) -0.0265 -DE/DX = 0.0 ! ! D13 D(1,2,6,8) 56.032 -DE/DX = 0.0002 ! ! D14 D(1,2,6,21) 172.4702 -DE/DX = -0.0001 ! ! D15 D(11,2,6,8) 177.9769 -DE/DX = 0.0001 ! ! D16 D(11,2,6,21) -65.5849 -DE/DX = -0.0001 ! ! D17 D(15,2,6,8) -64.8987 -DE/DX = -0.0001 ! ! D18 D(15,2,6,21) 51.5396 -DE/DX = -0.0004 ! ! D19 D(1,2,15,12) -33.7426 -DE/DX = -0.0001 ! ! D20 D(1,2,15,16) -158.3897 -DE/DX = 0.0 ! ! D21 D(1,2,15,17) 86.9831 -DE/DX = -0.0001 ! ! D22 D(6,2,15,12) 69.2487 -DE/DX = 0.0 ! ! D23 D(6,2,15,16) -55.3984 -DE/DX = 0.0 ! ! D24 D(6,2,15,17) -170.0257 -DE/DX = 0.0 ! ! D25 D(7,2,15,12) 75.2151 -DE/DX = 0.0 ! ! D26 D(7,2,15,16) -49.432 -DE/DX = 0.0 ! ! D27 D(7,2,15,17) -164.0593 -DE/DX = 0.0 ! ! D28 D(11,2,15,12) 173.7232 -DE/DX = 0.0 ! ! D29 D(11,2,15,16) 49.0761 -DE/DX = 0.0 ! ! D30 D(11,2,15,17) -65.5512 -DE/DX = 0.0 ! ! D31 D(8,3,4,1) 65.4799 -DE/DX = -0.0003 ! ! D32 D(8,3,4,23) -101.1695 -DE/DX = -0.0003 ! ! D33 D(9,3,4,1) 89.4342 -DE/DX = 0.0 ! ! D34 D(9,3,4,23) -77.2152 -DE/DX = 0.0 ! ! D35 D(10,3,4,1) 173.4572 -DE/DX = 0.0004 ! ! D36 D(10,3,4,23) 6.8078 -DE/DX = 0.0004 ! ! D37 D(12,3,4,1) -38.6341 -DE/DX = 0.0 ! ! D38 D(12,3,4,23) 154.7165 -DE/DX = -0.0001 ! ! D39 D(4,3,8,6) -56.9291 -DE/DX = 0.0 ! ! D40 D(4,3,8,20) -173.5527 -DE/DX = 0.0002 ! ! D41 D(10,3,8,6) -178.8529 -DE/DX = 0.0 ! ! D42 D(10,3,8,20) 64.5235 -DE/DX = 0.0003 ! ! D43 D(12,3,8,6) 64.0757 -DE/DX = 0.0003 ! ! D44 D(12,3,8,20) -52.5479 -DE/DX = 0.0005 ! ! D45 D(4,3,12,13) 162.0694 -DE/DX = 0.0001 ! ! D46 D(4,3,12,14) -83.2507 -DE/DX = 0.0001 ! ! D47 D(4,3,12,15) 37.3416 -DE/DX = 0.0001 ! ! D48 D(8,3,12,13) 55.7118 -DE/DX = 0.0002 ! ! D49 D(8,3,12,14) 170.3916 -DE/DX = 0.0002 ! ! D50 D(8,3,12,15) -69.0161 -DE/DX = 0.0002 ! ! D51 D(9,3,12,13) 49.8445 -DE/DX = 0.0001 ! ! D52 D(9,3,12,14) 164.5244 -DE/DX = 0.0001 ! ! D53 D(9,3,12,15) -74.8833 -DE/DX = 0.0001 ! ! D54 D(10,3,12,13) -48.934 -DE/DX = -0.0003 ! ! D55 D(10,3,12,14) 65.7458 -DE/DX = -0.0003 ! ! D56 D(10,3,12,15) -173.6618 -DE/DX = -0.0003 ! ! D57 D(2,6,8,3) 0.2998 -DE/DX = -0.0001 ! ! D58 D(2,6,8,9) -106.7287 -DE/DX = -0.0018 ! ! D59 D(2,6,8,20) 116.9588 -DE/DX = -0.0008 ! ! D60 D(7,6,8,3) 103.8715 -DE/DX = 0.002 ! ! D61 D(7,6,8,9) -3.157 -DE/DX = 0.0003 ! ! D62 D(7,6,8,20) -139.4695 -DE/DX = 0.0013 ! ! D63 D(21,6,8,3) -115.9547 -DE/DX = 0.0007 ! ! D64 D(21,6,8,9) 137.0169 -DE/DX = -0.001 ! ! D65 D(21,6,8,20) 0.7043 -DE/DX = 0.0 ! ! D66 D(2,6,21,18) -106.9014 -DE/DX = 0.0002 ! ! D67 D(7,6,21,18) 152.8145 -DE/DX = -0.0014 ! ! D68 D(8,6,21,18) 7.6383 -DE/DX = 0.0002 ! ! D69 D(6,8,9,10) 133.2872 -DE/DX = 0.0013 ! ! D70 D(10,8,9,3) -19.0043 -DE/DX = -0.0003 ! ! D71 D(20,8,9,10) -92.3384 -DE/DX = 0.0003 ! ! D72 D(3,8,20,18) 107.7295 -DE/DX = -0.0004 ! ! D73 D(6,8,20,18) -8.7803 -DE/DX = -0.0001 ! ! D74 D(9,8,20,18) -150.3131 -DE/DX = 0.0012 ! ! D75 D(3,12,15,2) -2.0475 -DE/DX = 0.0 ! ! D76 D(3,12,15,16) 121.2814 -DE/DX = 0.0 ! ! D77 D(3,12,15,17) -122.0616 -DE/DX = 0.0 ! ! D78 D(13,12,15,2) -125.5489 -DE/DX = 0.0 ! ! D79 D(13,12,15,16) -2.22 -DE/DX = 0.0 ! ! D80 D(13,12,15,17) 114.437 -DE/DX = 0.0 ! ! D81 D(14,12,15,2) 117.6 -DE/DX = 0.0 ! ! D82 D(14,12,15,16) -119.0712 -DE/DX = 0.0 ! ! D83 D(14,12,15,17) -2.4142 -DE/DX = 0.0 ! ! D84 D(19,18,20,8) -106.1465 -DE/DX = 0.0 ! ! D85 D(21,18,20,8) 13.4212 -DE/DX = 0.0003 ! ! D86 D(22,18,20,8) 132.5096 -DE/DX = 0.0001 ! ! D87 D(19,18,21,6) 106.7622 -DE/DX = -0.0001 ! ! D88 D(20,18,21,6) -12.9788 -DE/DX = -0.0003 ! ! D89 D(22,18,21,6) -132.1584 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137532 0.613989 -0.679537 2 6 0 1.192571 1.351241 0.044747 3 6 0 1.076575 -1.358167 0.173774 4 6 0 2.087626 -0.776543 -0.608710 5 1 0 2.753684 1.101961 -1.431291 6 6 0 -0.710795 0.658713 -1.042017 7 1 0 -0.449559 1.226459 -1.921144 8 6 0 -0.715359 -0.750038 -0.948353 9 1 0 -0.501110 -1.413392 -1.773217 10 1 0 0.959021 -2.440197 0.151855 11 1 0 1.137334 2.427579 -0.105784 12 6 0 0.701638 -0.697056 1.488371 13 1 0 -0.279320 -1.059788 1.812169 14 1 0 1.414419 -1.038846 2.249696 15 6 0 0.741004 0.857788 1.404933 16 1 0 -0.230527 1.301356 1.647562 17 1 0 1.440845 1.244481 2.157599 18 6 0 -2.413389 0.054749 0.321726 19 1 0 -2.209696 0.123164 1.399845 20 8 0 -1.839132 -1.131274 -0.211605 21 8 0 -1.813293 1.154392 -0.356068 22 1 0 -3.495884 0.056842 0.143164 23 1 0 2.663444 -1.382344 -1.304126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400385 0.000000 3 C 2.396491 2.714958 0.000000 4 C 1.393229 2.399082 1.404561 0.000000 5 H 1.087610 2.162847 3.382479 2.156167 0.000000 6 C 2.871648 2.298577 2.956458 3.174725 3.514345 7 H 2.934237 2.564544 3.660336 3.488812 3.242873 8 C 3.173613 3.006961 2.200004 2.823612 3.961993 9 H 3.502691 3.717088 2.506575 2.909159 4.127663 10 H 3.377596 3.800134 1.088618 2.149407 4.274817 11 H 2.149116 1.088217 3.796541 3.379703 2.475242 12 C 2.912123 2.553544 1.518490 2.514962 3.996472 13 H 3.853738 3.332162 2.147515 3.397546 4.938857 14 H 3.440227 3.259376 2.127336 2.948304 4.463895 15 C 2.520862 1.515755 2.557111 2.922189 3.486355 16 H 3.390511 2.143994 3.309627 3.844771 4.292390 17 H 2.988683 2.130066 3.292723 3.486449 3.824132 18 C 4.693203 3.841947 3.768032 4.670749 5.555931 19 H 4.843875 3.862626 3.807515 4.828120 5.797286 20 O 4.367925 3.926808 2.949805 3.962696 5.250614 21 O 4.000711 3.038852 3.865879 4.359990 4.692136 22 H 5.720370 4.864850 4.786499 5.695212 6.529035 23 H 2.156859 3.384585 2.168623 1.087273 2.489195 6 7 8 9 10 6 C 0.000000 7 H 1.078631 0.000000 8 C 1.411868 2.218899 0.000000 9 H 2.207315 2.644495 1.079973 0.000000 10 H 3.717103 4.441372 2.621191 2.625302 0.000000 11 H 2.724152 2.693780 3.773545 4.496431 4.877850 12 C 3.199365 4.080436 2.819275 3.549324 2.211575 13 H 3.359433 4.381042 2.811860 3.609601 2.489109 14 H 4.270084 5.099209 3.853165 4.471395 2.563613 15 C 2.852178 3.551922 3.200634 4.098994 3.534748 16 H 2.806685 3.576205 3.343958 4.375477 4.201355 17 H 3.900028 4.495564 4.274840 5.127065 4.222797 18 C 2.263491 3.203123 2.268058 3.193906 4.198423 19 H 2.914825 3.917181 2.917115 3.917728 4.262519 20 O 2.273055 3.226816 1.396784 2.075699 3.110473 21 O 1.389865 2.077119 2.276645 3.213044 4.567798 22 H 3.086037 3.861278 3.094154 3.847438 5.107001 23 H 3.952228 4.108206 3.455820 3.199283 2.478707 11 12 13 14 15 11 H 0.000000 12 C 3.534757 0.000000 13 H 4.224592 1.094850 0.000000 14 H 4.200139 1.097494 1.749463 0.000000 15 C 2.214405 1.557579 2.209977 2.182735 0.000000 16 H 2.492718 2.210865 2.367378 2.923176 1.095214 17 H 2.571914 2.182626 2.896195 2.285336 1.098095 18 C 4.291936 3.410229 2.831583 4.423249 3.430511 19 H 4.333573 3.025964 2.301247 3.899580 3.040778 20 O 4.640688 3.087714 2.556127 4.080704 3.636849 21 O 3.223329 3.626940 3.457877 4.692380 3.116655 22 H 5.210478 4.471816 3.791929 5.454272 4.492750 23 H 4.275576 3.480854 4.298278 3.782553 4.006616 16 17 18 19 20 16 H 0.000000 17 H 1.748387 0.000000 18 C 2.841964 4.431818 0.000000 19 H 2.316595 3.893327 1.099324 0.000000 20 O 3.458584 4.692078 1.421571 2.075501 0.000000 21 O 2.557593 4.112913 1.424336 2.074559 2.290372 22 H 3.804548 5.462576 1.097126 1.799424 2.069374 23 H 4.928466 4.514254 5.521128 5.772824 4.640025 21 22 23 21 O 0.000000 22 H 2.070015 0.000000 23 H 5.232114 6.488700 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 -2.119740 -0.643394 -0.751645 2 6 0 -1.202363 -1.358034 0.028604 3 6 0 -1.109660 1.354292 0.104019 4 6 0 -2.081979 0.748664 -0.708755 5 1 0 -2.699483 -1.151812 -1.518655 6 6 0 0.741873 -0.674693 -0.989456 7 1 0 0.522753 -1.262944 -1.866606 8 6 0 0.733225 0.735727 -0.926111 9 1 0 0.550704 1.379768 -1.773601 10 1 0 -0.998287 2.436453 0.063858 11 1 0 -1.133659 -2.436893 -0.096128 12 6 0 -0.787889 0.724109 1.447575 13 1 0 0.175706 1.100916 1.805622 14 1 0 -1.535265 1.076728 2.169782 15 6 0 -0.813507 -0.832408 1.396092 16 1 0 0.149427 -1.263493 1.690060 17 1 0 -1.542853 -1.208175 2.125933 18 6 0 2.379678 -0.029230 0.433346 19 1 0 2.129802 -0.076192 1.502864 20 8 0 1.821444 1.140882 -0.149816 21 8 0 1.816732 -1.147470 -0.245893 22 1 0 3.468898 -0.027093 0.301890 23 1 0 -2.630969 1.335239 -1.441356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9119984 1.0210671 0.9581992 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17840 -19.17568 -10.29248 -10.24263 -10.24209 Alpha occ. eigenvalues -- -10.19005 -10.18869 -10.18102 -10.18080 -10.17081 Alpha occ. eigenvalues -- -10.16936 -1.10739 -1.01340 -0.83034 -0.76497 Alpha occ. eigenvalues -- -0.73463 -0.72771 -0.64217 -0.61439 -0.60180 Alpha occ. eigenvalues -- -0.58599 -0.53080 -0.51169 -0.49361 -0.47083 Alpha occ. eigenvalues -- -0.44514 -0.44394 -0.43855 -0.40397 -0.39524 Alpha occ. eigenvalues -- -0.39038 -0.38506 -0.37523 -0.35447 -0.34792 Alpha occ. eigenvalues -- -0.32836 -0.31830 -0.31675 -0.28482 -0.20267 Alpha occ. eigenvalues -- -0.18694 Alpha virt. eigenvalues -- -0.00581 0.00771 0.08361 0.11234 0.11906 Alpha virt. eigenvalues -- 0.12079 0.12218 0.13585 0.14367 0.14784 Alpha virt. eigenvalues -- 0.16398 0.17116 0.17708 0.19289 0.19911 Alpha virt. eigenvalues -- 0.20338 0.23025 0.23468 0.23933 0.24818 Alpha virt. eigenvalues -- 0.30224 0.30582 0.31978 0.35990 0.42570 Alpha virt. eigenvalues -- 0.46406 0.47450 0.48726 0.50641 0.51860 Alpha virt. eigenvalues -- 0.54146 0.54284 0.54698 0.56826 0.57674 Alpha virt. eigenvalues -- 0.60011 0.60701 0.61242 0.62897 0.66291 Alpha virt. eigenvalues -- 0.67375 0.70211 0.71784 0.73133 0.75146 Alpha virt. eigenvalues -- 0.76713 0.78512 0.78857 0.79745 0.81795 Alpha virt. eigenvalues -- 0.83133 0.83616 0.84756 0.86058 0.86249 Alpha virt. eigenvalues -- 0.86665 0.87066 0.87725 0.90391 0.91389 Alpha virt. eigenvalues -- 0.92236 0.94107 0.98498 1.01020 1.01413 Alpha virt. eigenvalues -- 1.01613 1.07765 1.08871 1.09737 1.13498 Alpha virt. eigenvalues -- 1.14374 1.16792 1.19971 1.22930 1.25710 Alpha virt. eigenvalues -- 1.32035 1.34147 1.36170 1.37735 1.38779 Alpha virt. eigenvalues -- 1.39963 1.43237 1.45779 1.45950 1.54311 Alpha virt. eigenvalues -- 1.57700 1.63663 1.66127 1.67895 1.70232 Alpha virt. eigenvalues -- 1.71641 1.72582 1.75104 1.81028 1.84169 Alpha virt. eigenvalues -- 1.85402 1.86411 1.87879 1.89732 1.90825 Alpha virt. eigenvalues -- 1.93462 1.93690 1.94225 1.94830 1.96597 Alpha virt. eigenvalues -- 1.97462 2.01426 2.01956 2.04885 2.05944 Alpha virt. eigenvalues -- 2.06403 2.07134 2.09824 2.13520 2.13592 Alpha virt. eigenvalues -- 2.21137 2.25008 2.26106 2.26564 2.28813 Alpha virt. eigenvalues -- 2.31052 2.32831 2.33334 2.36383 2.37144 Alpha virt. eigenvalues -- 2.39230 2.42367 2.42549 2.43811 2.44372 Alpha virt. eigenvalues -- 2.46109 2.47195 2.47926 2.50167 2.52914 Alpha virt. eigenvalues -- 2.53949 2.55433 2.58682 2.59336 2.59844 Alpha virt. eigenvalues -- 2.60657 2.63757 2.64575 2.69541 2.72990 Alpha virt. eigenvalues -- 2.73197 2.75300 2.76556 2.77548 2.82054 Alpha virt. eigenvalues -- 2.82761 2.85106 2.86425 2.89583 2.92891 Alpha virt. eigenvalues -- 2.94225 2.97053 3.03045 3.05696 3.10227 Alpha virt. eigenvalues -- 3.23110 3.25224 3.26654 3.26808 3.28291 Alpha virt. eigenvalues -- 3.32866 3.36844 3.40305 3.43071 3.46968 Alpha virt. eigenvalues -- 3.55487 3.59006 3.74733 4.04718 4.19048 Alpha virt. eigenvalues -- 4.21276 4.36298 4.41419 4.50222 4.53452 Alpha virt. eigenvalues -- 4.58442 4.65966 4.82385 5.04740 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17840 -19.17568 -10.29248 -10.24263 -10.24209 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00007 -0.00007 2 2S 0.00011 -0.00002 -0.00006 -0.00009 -0.00011 3 2PX 0.00001 0.00000 -0.00002 -0.00005 -0.00007 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00001 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00109 0.00036 0.00009 0.00072 -0.00074 7 3PX -0.00044 0.00020 0.00024 0.00010 -0.00044 8 3PY -0.00009 0.00023 0.00023 -0.00010 -0.00033 9 3PZ -0.00022 0.00016 0.00019 0.00004 -0.00047 10 4XX 0.00001 0.00000 -0.00001 -0.00007 -0.00005 11 4YY 0.00002 0.00000 -0.00003 -0.00004 -0.00006 12 4ZZ 0.00005 0.00000 -0.00003 -0.00007 -0.00008 13 4XY 0.00000 0.00001 0.00001 -0.00003 -0.00002 14 4XZ -0.00002 0.00000 0.00002 -0.00001 0.00000 15 4YZ 0.00001 0.00000 0.00000 -0.00005 -0.00008 16 2 C 1S -0.00002 0.00001 0.00004 -0.00004 -0.00023 17 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1S 0.00000 -0.00001 0.00003 0.00002 0.00000 217 2S -0.00027 -0.00025 -0.00006 0.00003 0.00001 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 217 218 219 220 216 22 H 1S 0.22741 217 2S 0.12058 0.17435 218 3PX 0.00000 0.00000 0.00049 219 3PY 0.00000 0.00000 0.00000 0.00006 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 222 223 224 225 221 23 H 1S 0.22083 222 2S 0.12427 0.18290 223 3PX 0.00000 0.00000 0.00028 224 3PY 0.00000 0.00000 0.00000 0.00025 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.70791 3 2PX 0.64697 4 2PY 0.75313 5 2PZ 0.67309 6 3S 0.49432 7 3PX 0.30752 8 3PY 0.19153 9 3PZ 0.30179 10 4XX -0.01432 11 4YY -0.00120 12 4ZZ -0.01227 13 4XY 0.00889 14 4XZ 0.00471 15 4YZ 0.00946 16 2 C 1S 1.99272 17 2S 0.70274 18 2PX 0.60771 19 2PY 0.72214 20 2PZ 0.68099 21 3S 0.60904 22 3PX 0.32512 23 3PY 0.23251 24 3PZ 0.25260 25 4XX -0.01553 26 4YY -0.00182 27 4ZZ -0.00525 28 4XY 0.00409 29 4XZ 0.00658 30 4YZ 0.00645 31 3 C 1S 1.99278 32 2S 0.70117 33 2PX 0.61325 34 2PY 0.71839 35 2PZ 0.67880 36 3S 0.61803 37 3PX 0.31207 38 3PY 0.23810 39 3PZ 0.25327 40 4XX -0.01414 41 4YY -0.00221 42 4ZZ -0.00531 43 4XY 0.00395 44 4XZ 0.00717 45 4YZ 0.00632 46 4 C 1S 1.99197 47 2S 0.70652 48 2PX 0.64997 49 2PY 0.75000 50 2PZ 0.67467 51 3S 0.49552 52 3PX 0.30049 53 3PY 0.19684 54 3PZ 0.30327 55 4XX -0.01377 56 4YY -0.00128 57 4ZZ -0.01255 58 4XY 0.00870 59 4XZ 0.00465 60 4YZ 0.00939 61 5 H 1S 0.53766 62 2S 0.37560 63 3PX 0.00417 64 3PY 0.00335 65 3PZ 0.00546 66 6 C 1S 1.99226 67 2S 0.70628 68 2PX 0.58432 69 2PY 0.74488 70 2PZ 0.65764 71 3S 0.49246 72 3PX 0.24309 73 3PY 0.17248 74 3PZ 0.25847 75 4XX -0.00703 76 4YY -0.00010 77 4ZZ -0.00614 78 4XY 0.01066 79 4XZ 0.01074 80 4YZ 0.01222 81 7 H 1S 0.53511 82 2S 0.32864 83 3PX 0.00281 84 3PY 0.00399 85 3PZ 0.00653 86 8 C 1S 1.99233 87 2S 0.70414 88 2PX 0.58319 89 2PY 0.75130 90 2PZ 0.65188 91 3S 0.50098 92 3PX 0.23820 93 3PY 0.17523 94 3PZ 0.25964 95 4XX -0.00617 96 4YY 0.00047 97 4ZZ -0.00669 98 4XY 0.01012 99 4XZ 0.01129 100 4YZ 0.01241 101 9 H 1S 0.53579 102 2S 0.32871 103 3PX 0.00258 104 3PY 0.00434 105 3PZ 0.00618 106 10 H 1S 0.53844 107 2S 0.36780 108 3PX 0.00259 109 3PY 0.00785 110 3PZ 0.00225 111 11 H 1S 0.53827 112 2S 0.36989 113 3PX 0.00261 114 3PY 0.00785 115 3PZ 0.00234 116 12 C 1S 1.99228 117 2S 0.68617 118 2PX 0.72114 119 2PY 0.68338 120 2PZ 0.69351 121 3S 0.57621 122 3PX 0.31330 123 3PY 0.25403 124 3PZ 0.26415 125 4XX -0.00918 126 4YY -0.00413 127 4ZZ -0.00674 128 4XY 0.00618 129 4XZ 0.00925 130 4YZ 0.00742 131 13 H 1S 0.53615 132 2S 0.35028 133 3PX 0.00639 134 3PY 0.00283 135 3PZ 0.00285 136 14 H 1S 0.53404 137 2S 0.35004 138 3PX 0.00475 139 3PY 0.00276 140 3PZ 0.00454 141 15 C 1S 1.99228 142 2S 0.68607 143 2PX 0.71999 144 2PY 0.68454 145 2PZ 0.69384 146 3S 0.57680 147 3PX 0.31305 148 3PY 0.25712 149 3PZ 0.26331 150 4XX -0.00928 151 4YY -0.00435 152 4ZZ -0.00618 153 4XY 0.00684 154 4XZ 0.00889 155 4YZ 0.00708 156 16 H 1S 0.53604 157 2S 0.34955 158 3PX 0.00637 159 3PY 0.00300 160 3PZ 0.00268 161 17 H 1S 0.53377 162 2S 0.35105 163 3PX 0.00464 164 3PY 0.00283 165 3PZ 0.00459 166 18 C 1S 1.99198 167 2S 0.71721 168 2PX 0.73159 169 2PY 0.53114 170 2PZ 0.71452 171 3S 0.42388 172 3PX 0.23482 173 3PY 0.09238 174 3PZ 0.21471 175 4XX 0.00106 176 4YY 0.00338 177 4ZZ 0.00129 178 4XY 0.01691 179 4XZ 0.00701 180 4YZ 0.02041 181 19 H 1S 0.54546 182 2S 0.34603 183 3PX 0.00220 184 3PY 0.00127 185 3PZ 0.00751 186 20 O 1S 1.99235 187 2S 0.89781 188 2PX 0.93404 189 2PY 0.96016 190 2PZ 1.01793 191 3S 1.01447 192 3PX 0.52233 193 3PY 0.55876 194 3PZ 0.57866 195 4XX 0.00099 196 4YY -0.00155 197 4ZZ -0.00595 198 4XY 0.00746 199 4XZ 0.00388 200 4YZ 0.00674 201 21 O 1S 1.99235 202 2S 0.89864 203 2PX 0.93497 204 2PY 0.97159 205 2PZ 1.00521 206 3S 1.01296 207 3PX 0.52239 208 3PY 0.56691 209 3PZ 0.56669 210 4XX 0.00090 211 4YY -0.00260 212 4ZZ -0.00498 213 4XY 0.00776 214 4XZ 0.00367 215 4YZ 0.00730 216 22 H 1S 0.54471 217 2S 0.33395 218 3PX 0.00793 219 3PY 0.00102 220 3PZ 0.00192 221 23 H 1S 0.53748 222 2S 0.37625 223 3PX 0.00400 224 3PY 0.00379 225 3PZ 0.00524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.852520 0.520285 -0.049100 0.539807 0.376766 -0.014264 2 C 0.520285 4.976417 -0.022802 -0.051357 -0.049707 0.141277 3 C -0.049100 -0.022802 4.988083 0.506381 0.005986 -0.009944 4 C 0.539807 -0.051357 0.506381 4.879801 -0.050158 -0.024802 5 H 0.376766 -0.049707 0.005986 -0.050158 0.653947 0.000847 6 C -0.014264 0.141277 -0.009944 -0.024802 0.000847 4.870775 7 H -0.003927 -0.020206 0.001307 0.002553 0.000200 0.390418 8 C -0.022500 -0.008074 0.153428 -0.023095 -0.000018 0.452206 9 H 0.002158 0.001356 -0.024815 -0.004436 0.000030 -0.042123 10 H 0.007573 0.000162 0.372239 -0.040405 -0.000147 0.001526 11 H -0.040468 0.372616 0.000102 0.007458 -0.008276 -0.009953 12 C -0.028966 -0.036633 0.370250 -0.027455 -0.000121 -0.016209 13 H 0.000939 0.001851 -0.034664 0.004150 0.000017 0.001053 14 H 0.002051 0.002100 -0.039072 -0.006418 -0.000001 0.000365 15 C -0.029051 0.373212 -0.035947 -0.028887 0.005301 -0.004756 16 H 0.003884 -0.034665 0.001486 0.001017 -0.000208 -0.011225 17 H -0.005798 -0.039793 0.002561 0.001754 -0.000016 0.002161 18 C -0.000132 0.000494 0.000376 -0.000164 0.000000 -0.057631 19 H -0.000065 0.000922 0.001067 -0.000095 0.000000 0.004380 20 O 0.000492 -0.000404 -0.014726 0.000796 0.000001 -0.038671 21 O 0.000485 -0.012812 -0.000510 0.000555 -0.000016 0.233178 22 H 0.000005 -0.000084 -0.000099 0.000008 0.000000 0.003689 23 H -0.049189 0.005926 -0.049936 0.377385 -0.008184 -0.000089 7 8 9 10 11 12 1 C -0.003927 -0.022500 0.002158 0.007573 -0.040468 -0.028966 2 C -0.020206 -0.008074 0.001356 0.000162 0.372616 -0.036633 3 C 0.001307 0.153428 -0.024815 0.372239 0.000102 0.370250 4 C 0.002553 -0.023095 -0.004436 -0.040405 0.007458 -0.027455 5 H 0.000200 -0.000018 0.000030 -0.000147 -0.008276 -0.000121 6 C 0.390418 0.452206 -0.042123 0.001526 -0.009953 -0.016209 7 H 0.577362 -0.042177 -0.001047 -0.000048 -0.000423 0.000322 8 C -0.042177 4.878445 0.391300 -0.012419 0.001119 -0.008817 9 H -0.001047 0.391300 0.583048 -0.000943 -0.000038 0.000874 10 H -0.000048 -0.012419 -0.000943 0.644692 -0.000008 -0.048366 11 H -0.000423 0.001119 -0.000038 -0.000008 0.644444 0.005315 12 C 0.000322 -0.008817 0.000874 -0.048366 0.005315 4.950265 13 H -0.000053 -0.010034 0.000549 -0.001190 -0.000159 0.363128 14 H 0.000004 0.002418 -0.000079 -0.001267 -0.000126 0.384381 15 C 0.000468 -0.014534 0.000269 0.005326 -0.048717 0.340470 16 H 0.000554 0.000970 -0.000056 -0.000166 -0.001155 -0.028374 17 H -0.000069 0.000369 0.000005 -0.000118 -0.001172 -0.034649 18 C 0.005369 -0.056562 0.005303 -0.000055 -0.000032 -0.000573 19 H -0.000418 0.004404 -0.000448 0.000016 0.000011 -0.000121 20 O 0.002529 0.226923 -0.036211 0.000761 -0.000012 -0.003758 21 O -0.035720 -0.039471 0.002486 -0.000016 0.000592 0.000665 22 H 0.000052 0.003691 0.000079 0.000001 0.000001 0.000083 23 H 0.000029 0.000755 0.000335 -0.008221 -0.000150 0.005240 13 14 15 16 17 18 1 C 0.000939 0.002051 -0.029051 0.003884 -0.005798 -0.000132 2 C 0.001851 0.002100 0.373212 -0.034665 -0.039793 0.000494 3 C -0.034664 -0.039072 -0.035947 0.001486 0.002561 0.000376 4 C 0.004150 -0.006418 -0.028887 0.001017 0.001754 -0.000164 5 H 0.000017 -0.000001 0.005301 -0.000208 -0.000016 0.000000 6 C 0.001053 0.000365 -0.004756 -0.011225 0.002161 -0.057631 7 H -0.000053 0.000004 0.000468 0.000554 -0.000069 0.005369 8 C -0.010034 0.002418 -0.014534 0.000970 0.000369 -0.056562 9 H 0.000549 -0.000079 0.000269 -0.000056 0.000005 0.005303 10 H -0.001190 -0.001267 0.005326 -0.000166 -0.000118 -0.000055 11 H -0.000159 -0.000126 -0.048717 -0.001155 -0.001172 -0.000032 12 C 0.363128 0.384381 0.340470 -0.028374 -0.034649 -0.000573 13 H 0.644281 -0.042019 -0.028893 -0.013996 0.004618 -0.000753 14 H -0.042019 0.636518 -0.033745 0.004731 -0.013769 -0.000006 15 C -0.028893 -0.033745 4.945683 0.362724 0.385058 -0.000687 16 H -0.013996 0.004731 0.362724 0.645904 -0.043205 -0.000793 17 H 0.004618 -0.013769 0.385058 -0.043205 0.638867 -0.000009 18 C -0.000753 -0.000006 -0.000687 -0.000793 -0.000009 4.549085 19 H -0.001968 0.000120 0.000169 -0.002211 0.000121 0.369884 20 O 0.011642 -0.000002 0.000413 0.000031 -0.000026 0.256892 21 O -0.000028 -0.000026 -0.003855 0.012154 -0.000008 0.254250 22 H 0.000220 -0.000003 0.000072 0.000226 -0.000003 0.378030 23 H -0.000204 -0.000008 -0.000085 0.000018 0.000001 0.000000 19 20 21 22 23 1 C -0.000065 0.000492 0.000485 0.000005 -0.049189 2 C 0.000922 -0.000404 -0.012812 -0.000084 0.005926 3 C 0.001067 -0.014726 -0.000510 -0.000099 -0.049936 4 C -0.000095 0.000796 0.000555 0.000008 0.377385 5 H 0.000000 0.000001 -0.000016 0.000000 -0.008184 6 C 0.004380 -0.038671 0.233178 0.003689 -0.000089 7 H -0.000418 0.002529 -0.035720 0.000052 0.000029 8 C 0.004404 0.226923 -0.039471 0.003691 0.000755 9 H -0.000448 -0.036211 0.002486 0.000079 0.000335 10 H 0.000016 0.000761 -0.000016 0.000001 -0.008221 11 H 0.000011 -0.000012 0.000592 0.000001 -0.000150 12 C -0.000121 -0.003758 0.000665 0.000083 0.005240 13 H -0.001968 0.011642 -0.000028 0.000220 -0.000204 14 H 0.000120 -0.000002 -0.000026 -0.000003 -0.000008 15 C 0.000169 0.000413 -0.003855 0.000072 -0.000085 16 H -0.002211 0.000031 0.012154 0.000226 0.000018 17 H 0.000121 -0.000026 -0.000008 -0.000003 0.000001 18 C 0.369884 0.256892 0.254250 0.378030 0.000000 19 H 0.704411 -0.052437 -0.052011 -0.073265 0.000000 20 O -0.052437 8.211009 -0.043596 -0.033516 -0.000018 21 O -0.052011 -0.043596 8.200708 -0.033257 0.000002 22 H -0.073265 -0.033516 -0.033257 0.643588 0.000000 23 H 0.000000 -0.000018 0.000002 0.000000 0.653161 Mulliken charges: 1 1 C -0.063505 2 C -0.120083 3 C -0.121654 4 C -0.064394 5 H 0.073757 6 C 0.127791 7 H 0.122920 8 C 0.121674 9 H 0.122405 10 H 0.081072 11 H 0.079033 12 C -0.186953 13 H 0.101511 14 H 0.103854 15 C -0.190008 16 H 0.102354 17 H 0.103120 18 C 0.297717 19 H 0.097533 20 O -0.488110 21 O -0.483749 22 H 0.110482 23 H 0.073232 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010253 2 C -0.041050 3 C -0.040581 4 C 0.008838 6 C 0.250711 8 C 0.244079 12 C 0.018413 15 C 0.015466 18 C 0.505731 20 O -0.488110 21 O -0.483749 Electronic spatial extent (au): = 1454.2797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2055 Y= -0.0069 Z= -0.1841 Tot= 0.2760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8482 YY= -66.4696 ZZ= -61.2356 XY= -0.0678 XZ= 2.5129 YZ= -0.2186 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3304 YY= -1.9518 ZZ= 3.2822 XY= -0.0678 XZ= 2.5129 YZ= -0.2186 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.9481 YYY= 0.4560 ZZZ= -4.9404 XYY= -4.9492 XXY= -0.6332 XXZ= 2.6105 XZZ= 4.8716 YZZ= -0.1748 YYZ= -4.2484 XYZ= -0.4389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.4115 YYYY= -453.6431 ZZZZ= -403.3051 XXXY= -0.9044 XXXZ= 25.4123 YYYX= 0.2759 YYYZ= -0.2702 ZZZX= -2.6955 ZZZY= 1.0356 XXYY= -266.8886 XXZZ= -229.2397 YYZZ= -137.7983 XXYZ= -0.8882 YYXZ= 2.5540 ZZXY= 0.1134 N-N= 6.516999231722D+02 E-N=-2.468330711109D+03 KE= 4.958050690152D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.178402 29.026271 2 O -19.175677 29.026315 3 O -10.292478 15.888977 4 O -10.242633 15.883800 5 O -10.242091 15.892803 6 O -10.190053 15.889292 7 O -10.188691 15.888620 8 O -10.181016 15.884013 9 O -10.180801 15.889377 10 O -10.170808 15.879421 11 O -10.169365 15.883525 12 O -1.107391 2.299520 13 O -1.013398 2.786789 14 O -0.830340 1.397773 15 O -0.764966 1.711903 16 O -0.734629 1.483539 17 O -0.727715 1.507844 18 O -0.642173 1.883669 19 O -0.614393 1.764310 20 O -0.601798 1.456113 21 O -0.585993 1.418628 22 O -0.530801 1.323511 23 O -0.511690 1.194650 24 O -0.493609 1.006082 25 O -0.470835 1.356186 26 O -0.445136 1.503093 27 O -0.443940 1.196847 28 O -0.438545 1.573911 29 O -0.403967 1.353339 30 O -0.395239 1.215366 31 O -0.390380 1.558292 32 O -0.385061 1.358320 33 O -0.375230 1.661034 34 O -0.354467 2.238452 35 O -0.347917 1.457197 36 O -0.328358 1.818810 37 O -0.318305 1.460825 38 O -0.316746 1.405230 39 O -0.284823 1.413597 40 O -0.202667 1.356294 41 O -0.186939 1.708997 42 V -0.005812 1.564359 43 V 0.007706 1.642492 44 V 0.083607 0.946655 45 V 0.112337 1.007211 46 V 0.119061 1.776760 47 V 0.120790 1.223282 48 V 0.122182 1.601823 49 V 0.135855 1.040534 50 V 0.143675 1.562131 51 V 0.147837 1.044512 52 V 0.163976 1.648790 53 V 0.171161 1.363315 54 V 0.177082 1.369900 55 V 0.192894 1.261349 56 V 0.199106 2.380756 57 V 0.203377 1.220635 58 V 0.230253 1.265665 59 V 0.234676 1.135782 60 V 0.239335 1.428451 61 V 0.248179 1.437535 62 V 0.302241 1.507742 63 V 0.305815 1.660607 64 V 0.319779 1.724625 65 V 0.359903 2.560879 66 V 0.425700 1.891159 67 V 0.464061 1.854016 68 V 0.474503 1.815561 69 V 0.487258 1.596840 70 V 0.506411 1.934967 71 V 0.518599 2.187221 72 V 0.541459 1.835228 73 V 0.542838 2.466023 74 V 0.546978 2.049084 75 V 0.568258 2.415367 76 V 0.576737 2.209721 77 V 0.600108 2.053066 78 V 0.607011 2.130972 79 V 0.612422 1.890812 80 V 0.628974 2.410267 81 V 0.662909 2.544183 82 V 0.673752 2.538220 83 V 0.702106 2.405005 84 V 0.717845 2.420260 85 V 0.731328 2.489228 86 V 0.751460 2.516311 87 V 0.767134 2.223388 88 V 0.785121 2.399980 89 V 0.788574 2.557821 90 V 0.797452 2.328138 91 V 0.817953 2.474175 92 V 0.831328 2.265859 93 V 0.836160 2.685027 94 V 0.847563 2.519115 95 V 0.860577 2.492012 96 V 0.862492 2.522135 97 V 0.866654 2.663273 98 V 0.870664 2.483761 99 V 0.877247 2.437793 100 V 0.903911 2.601069 101 V 0.913887 2.633949 102 V 0.922359 2.500442 103 V 0.941072 2.564387 104 V 0.984977 2.302518 105 V 1.010203 2.434188 106 V 1.014133 2.627514 107 V 1.016132 2.311985 108 V 1.077651 2.974183 109 V 1.088706 2.751249 110 V 1.097372 2.595058 111 V 1.134981 2.639135 112 V 1.143741 2.930487 113 V 1.167919 2.422527 114 V 1.199708 2.491775 115 V 1.229296 2.347736 116 V 1.257099 2.512201 117 V 1.320351 2.506337 118 V 1.341467 2.738964 119 V 1.361697 2.540246 120 V 1.377345 2.556802 121 V 1.387793 2.472668 122 V 1.399634 2.696945 123 V 1.432371 2.559866 124 V 1.457793 2.586998 125 V 1.459496 2.723841 126 V 1.543108 2.652504 127 V 1.577002 2.702304 128 V 1.636625 2.805229 129 V 1.661275 2.800680 130 V 1.678954 2.692061 131 V 1.702321 2.845332 132 V 1.716410 2.804127 133 V 1.725816 2.912898 134 V 1.751036 3.020918 135 V 1.810278 3.043261 136 V 1.841694 3.154630 137 V 1.854022 3.062801 138 V 1.864107 3.130794 139 V 1.878791 3.074491 140 V 1.897319 3.094799 141 V 1.908251 3.302239 142 V 1.934618 3.227606 143 V 1.936895 3.090284 144 V 1.942252 3.788328 145 V 1.948298 3.459306 146 V 1.965969 3.209766 147 V 1.974617 3.175544 148 V 2.014264 3.269503 149 V 2.019558 3.260321 150 V 2.048846 3.143470 151 V 2.059436 3.443919 152 V 2.064026 3.391274 153 V 2.071343 3.279239 154 V 2.098240 3.272184 155 V 2.135202 3.369569 156 V 2.135917 3.283464 157 V 2.211366 3.397002 158 V 2.250082 3.425169 159 V 2.261060 3.344807 160 V 2.265639 3.478229 161 V 2.288127 3.301966 162 V 2.310517 3.672512 163 V 2.328307 3.600104 164 V 2.333335 3.605401 165 V 2.363834 3.806981 166 V 2.371437 3.533471 167 V 2.392299 3.497345 168 V 2.423665 3.524064 169 V 2.425488 3.747225 170 V 2.438107 3.549161 171 V 2.443718 3.552066 172 V 2.461089 3.724236 173 V 2.471952 3.572409 174 V 2.479264 3.593711 175 V 2.501671 3.586250 176 V 2.529136 3.745070 177 V 2.539486 3.754374 178 V 2.554328 3.680291 179 V 2.586819 3.674724 180 V 2.593359 3.817916 181 V 2.598440 3.884542 182 V 2.606571 3.809940 183 V 2.637574 3.882427 184 V 2.645747 3.955833 185 V 2.695412 3.831477 186 V 2.729900 3.910695 187 V 2.731974 4.043818 188 V 2.752999 4.005898 189 V 2.765557 4.073343 190 V 2.775480 4.154623 191 V 2.820536 4.021370 192 V 2.827610 4.059364 193 V 2.851060 4.198650 194 V 2.864252 4.587998 195 V 2.895833 4.107261 196 V 2.928908 4.180156 197 V 2.942246 4.265205 198 V 2.970528 4.221202 199 V 3.030453 4.584410 200 V 3.056962 4.411164 201 V 3.102272 4.908742 202 V 3.231101 4.724283 203 V 3.252238 4.963014 204 V 3.266543 4.949653 205 V 3.268079 4.978515 206 V 3.282914 5.119165 207 V 3.328662 5.046067 208 V 3.368441 5.104193 209 V 3.403053 5.063365 210 V 3.430706 5.111949 211 V 3.469685 5.225727 212 V 3.554873 5.221721 213 V 3.590056 5.659683 214 V 3.747326 5.676249 215 V 4.047181 10.852132 216 V 4.190482 10.084356 217 V 4.212756 10.613881 218 V 4.362984 10.265251 219 V 4.414185 9.963531 220 V 4.502217 9.964549 221 V 4.534523 10.262145 222 V 4.584418 10.271841 223 V 4.659664 10.243274 224 V 4.823846 10.618572 225 V 5.047398 11.530550 Total kinetic energy from orbitals= 4.958050690152D+02 1\1\GINC-CX1-102-17-1\FOpt\RB3LYP\6-31G(d,p)\C9H12O2\SCAN-USER-1\02-No v-2017\0\\# opt=modredundant freq b3lyp/6-31g(d,p) geom=connectivity i ntegral=grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C,2. 1375320686,0.6139893346,-0.6795367617\C,1.1925708335,1.3512409596,0.04 47470624\C,1.0765750022,-1.3581669679,0.1737742637\C,2.087626114,-0.77 6543424,-0.6087100637\H,2.7536844409,1.1019614579,-1.4312913571\C,-0.7 107952178,0.6587126126,-1.0420170127\H,-0.4495593095,1.2264591588,-1.9 211435709\C,-0.7153588656,-0.7500378736,-0.9483531089\H,-0.5011101823, -1.4133918604,-1.7732172343\H,0.9590205921,-2.440197081,0.1518545718\H ,1.1373336114,2.4275793866,-0.1057840966\C,0.7016375677,-0.6970556229, 1.4883713572\H,-0.27932013,-1.0597875349,1.8121688484\H,1.4144188681,- 1.0388460193,2.2496963921\C,0.741004279,0.8577883576,1.4049333522\H,-0 .2305268757,1.3013563135,1.6475618509\H,1.44084532,1.2444809471,2.1575 985307\C,-2.413388738,0.0547490048,0.3217258668\H,-2.2096959146,0.1231 639257,1.3998449698\O,-1.8391324111,-1.1312741672,-0.2116052552\O,-1.8 13293282,1.1543916906,-0.3560680714\H,-3.4958844813,0.0568416477,0.143 1642572\H,2.6634437106,-1.3823442461,-1.3041257905\\Version=ES64L-G09R evD.01\State=1-A\HF=-500.507714\RMSD=4.313e-09\RMSF=2.495e-03\Dipole=- 0.0776267,0.0016767,-0.0759221\Quadrupole=-0.8220197,-1.4410973,2.2631 17,-0.1047936,-2.0065389,0.2541153\PG=C01 [X(C9H12O2)]\\@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 49 minutes 11.6 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 15:45:24 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,24=100,25=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=3,18=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,0,2.1375320686,0.6139893346,-0.6795367617 C,0,1.1925708335,1.3512409596,0.0447470624 C,0,1.0765750022,-1.3581669679,0.1737742637 C,0,2.087626114,-0.776543424,-0.6087100637 H,0,2.7536844409,1.1019614579,-1.4312913571 C,0,-0.7107952178,0.6587126126,-1.0420170127 H,0,-0.4495593095,1.2264591588,-1.9211435709 C,0,-0.7153588656,-0.7500378736,-0.9483531089 H,0,-0.5011101823,-1.4133918604,-1.7732172343 H,0,0.9590205921,-2.440197081,0.1518545718 H,0,1.1373336114,2.4275793866,-0.1057840966 C,0,0.7016375677,-0.6970556229,1.4883713572 H,0,-0.27932013,-1.0597875349,1.8121688484 H,0,1.4144188681,-1.0388460193,2.2496963921 C,0,0.741004279,0.8577883576,1.4049333522 H,0,-0.2305268757,1.3013563135,1.6475618509 H,0,1.44084532,1.2444809471,2.1575985307 C,0,-2.413388738,0.0547490048,0.3217258668 H,0,-2.2096959146,0.1231639257,1.3998449698 O,0,-1.8391324111,-1.1312741672,-0.2116052552 O,0,-1.813293282,1.1543916906,-0.3560680714 H,0,-3.4958844813,0.0568416477,0.1431642572 H,0,2.6634437106,-1.3823442461,-1.3041257905 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4004 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,6) 2.2986 frozen, calculate D2E/DX2 analyt! ! R5 R(2,7) 2.5645 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0882 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5158 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4046 calculate D2E/DX2 analytically ! ! R9 R(3,8) 2.2 frozen, calculate D2E/DX2 analyt! ! R10 R(3,9) 2.5066 calculate D2E/DX2 analytically ! ! R11 R(3,10) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(3,12) 1.5185 calculate D2E/DX2 analytically ! ! R13 R(4,23) 1.0873 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0786 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.4119 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.3899 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.08 calculate D2E/DX2 analytically ! ! R18 R(8,20) 1.3968 calculate D2E/DX2 analytically ! ! R19 R(9,10) 2.6253 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.0975 calculate D2E/DX2 analytically ! ! R22 R(12,15) 1.5576 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.0952 calculate D2E/DX2 analytically ! ! R24 R(15,17) 1.0981 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.0993 calculate D2E/DX2 analytically ! ! R26 R(18,20) 1.4216 calculate D2E/DX2 analytically ! ! R27 R(18,21) 1.4243 calculate D2E/DX2 analytically ! ! R28 R(18,22) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.3581 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2361 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.2137 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 98.9526 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 90.5726 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 118.9093 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 119.588 calculate D2E/DX2 analytically ! ! A8 A(6,2,11) 100.9857 calculate D2E/DX2 analytically ! ! A9 A(6,2,15) 94.5597 calculate D2E/DX2 analytically ! ! A10 A(7,2,11) 84.8125 calculate D2E/DX2 analytically ! ! A11 A(7,2,15) 118.7695 calculate D2E/DX2 analytically ! ! A12 A(11,2,15) 115.5313 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 100.8183 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 91.6887 calculate D2E/DX2 analytically ! ! A15 A(4,3,10) 118.5617 calculate D2E/DX2 analytically ! ! A16 A(4,3,12) 118.669 calculate D2E/DX2 analytically ! ! A17 A(8,3,10) 100.1673 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 96.8983 calculate D2E/DX2 analytically ! ! A19 A(9,3,12) 121.7784 calculate D2E/DX2 analytically ! ! A20 A(10,3,12) 115.0563 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 117.8657 calculate D2E/DX2 analytically ! ! A22 A(1,4,23) 120.3055 calculate D2E/DX2 analytically ! ! A23 A(3,4,23) 120.4522 calculate D2E/DX2 analytically ! ! A24 A(2,6,8) 105.7792 calculate D2E/DX2 analytically ! ! A25 A(2,6,21) 108.4248 calculate D2E/DX2 analytically ! ! A26 A(7,6,8) 125.454 calculate D2E/DX2 analytically ! ! A27 A(7,6,21) 113.9945 calculate D2E/DX2 analytically ! ! A28 A(8,6,21) 108.6959 calculate D2E/DX2 analytically ! ! A29 A(3,8,6) 107.8795 calculate D2E/DX2 analytically ! ! A30 A(3,8,20) 108.1093 calculate D2E/DX2 analytically ! ! A31 A(6,8,9) 124.1641 calculate D2E/DX2 analytically ! ! A32 A(6,8,20) 108.0549 calculate D2E/DX2 analytically ! ! A33 A(9,8,20) 113.2551 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 77.9076 calculate D2E/DX2 analytically ! ! A35 A(3,12,13) 109.4523 calculate D2E/DX2 analytically ! ! A36 A(3,12,14) 107.7341 calculate D2E/DX2 analytically ! ! A37 A(3,12,15) 112.4572 calculate D2E/DX2 analytically ! ! A38 A(13,12,14) 105.8766 calculate D2E/DX2 analytically ! ! A39 A(13,12,15) 111.6671 calculate D2E/DX2 analytically ! ! A40 A(14,12,15) 109.3676 calculate D2E/DX2 analytically ! ! A41 A(2,15,12) 112.3695 calculate D2E/DX2 analytically ! ! A42 A(2,15,16) 109.3429 calculate D2E/DX2 analytically ! ! A43 A(2,15,17) 108.0936 calculate D2E/DX2 analytically ! ! A44 A(12,15,16) 111.7161 calculate D2E/DX2 analytically ! ! A45 A(12,15,17) 109.3246 calculate D2E/DX2 analytically ! ! A46 A(16,15,17) 105.7167 calculate D2E/DX2 analytically ! ! A47 A(19,18,20) 110.1822 calculate D2E/DX2 analytically ! ! A48 A(19,18,21) 109.912 calculate D2E/DX2 analytically ! ! A49 A(19,18,22) 110.0179 calculate D2E/DX2 analytically ! ! A50 A(20,18,21) 107.1809 calculate D2E/DX2 analytically ! ! A51 A(20,18,22) 109.8222 calculate D2E/DX2 analytically ! ! A52 A(21,18,22) 109.6806 calculate D2E/DX2 analytically ! ! A53 A(8,20,18) 107.1681 calculate D2E/DX2 analytically ! ! A54 A(6,21,18) 107.081 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -64.0602 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) -87.5721 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,11) -171.9613 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,15) 36.4258 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) 103.493 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,7) 79.9812 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,11) -4.408 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,15) -156.021 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.8599 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,23) 167.5297 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -166.6963 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,23) -0.0265 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,8) 56.032 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,21) 172.4702 calculate D2E/DX2 analytically ! ! D15 D(11,2,6,8) 177.9769 calculate D2E/DX2 analytically ! ! D16 D(11,2,6,21) -65.5849 calculate D2E/DX2 analytically ! ! D17 D(15,2,6,8) -64.8987 calculate D2E/DX2 analytically ! ! D18 D(15,2,6,21) 51.5396 calculate D2E/DX2 analytically ! ! D19 D(1,2,15,12) -33.7426 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,16) -158.3897 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,17) 86.9831 calculate D2E/DX2 analytically ! ! D22 D(6,2,15,12) 69.2487 calculate D2E/DX2 analytically ! ! D23 D(6,2,15,16) -55.3984 calculate D2E/DX2 analytically ! ! D24 D(6,2,15,17) -170.0257 calculate D2E/DX2 analytically ! ! D25 D(7,2,15,12) 75.2151 calculate D2E/DX2 analytically ! ! D26 D(7,2,15,16) -49.432 calculate D2E/DX2 analytically ! ! D27 D(7,2,15,17) -164.0593 calculate D2E/DX2 analytically ! ! D28 D(11,2,15,12) 173.7232 calculate D2E/DX2 analytically ! ! D29 D(11,2,15,16) 49.0761 calculate D2E/DX2 analytically ! ! D30 D(11,2,15,17) -65.5512 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,1) 65.4799 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,23) -101.1695 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,1) 89.4342 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,23) -77.2152 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,1) 173.4572 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,23) 6.8078 calculate D2E/DX2 analytically ! ! D37 D(12,3,4,1) -38.6341 calculate D2E/DX2 analytically ! ! D38 D(12,3,4,23) 154.7165 calculate D2E/DX2 analytically ! ! D39 D(4,3,8,6) -56.9291 calculate D2E/DX2 analytically ! ! D40 D(4,3,8,20) -173.5527 calculate D2E/DX2 analytically ! ! D41 D(10,3,8,6) -178.8529 calculate D2E/DX2 analytically ! ! D42 D(10,3,8,20) 64.5235 calculate D2E/DX2 analytically ! ! D43 D(12,3,8,6) 64.0757 calculate D2E/DX2 analytically ! ! D44 D(12,3,8,20) -52.5479 calculate D2E/DX2 analytically ! ! D45 D(4,3,12,13) 162.0694 calculate D2E/DX2 analytically ! ! D46 D(4,3,12,14) -83.2507 calculate D2E/DX2 analytically ! ! D47 D(4,3,12,15) 37.3416 calculate D2E/DX2 analytically ! ! D48 D(8,3,12,13) 55.7118 calculate D2E/DX2 analytically ! ! D49 D(8,3,12,14) 170.3916 calculate D2E/DX2 analytically ! ! D50 D(8,3,12,15) -69.0161 calculate D2E/DX2 analytically ! ! D51 D(9,3,12,13) 49.8445 calculate D2E/DX2 analytically ! ! D52 D(9,3,12,14) 164.5244 calculate D2E/DX2 analytically ! ! D53 D(9,3,12,15) -74.8833 calculate D2E/DX2 analytically ! ! D54 D(10,3,12,13) -48.934 calculate D2E/DX2 analytically ! ! D55 D(10,3,12,14) 65.7458 calculate D2E/DX2 analytically ! ! D56 D(10,3,12,15) -173.6618 calculate D2E/DX2 analytically ! ! D57 D(2,6,8,3) 0.2998 calculate D2E/DX2 analytically ! ! D58 D(2,6,8,9) -106.7287 calculate D2E/DX2 analytically ! ! D59 D(2,6,8,20) 116.9588 calculate D2E/DX2 analytically ! ! D60 D(7,6,8,3) 103.8715 calculate D2E/DX2 analytically ! ! D61 D(7,6,8,9) -3.157 calculate D2E/DX2 analytically ! ! D62 D(7,6,8,20) -139.4695 calculate D2E/DX2 analytically ! ! D63 D(21,6,8,3) -115.9547 calculate D2E/DX2 analytically ! ! D64 D(21,6,8,9) 137.0169 calculate D2E/DX2 analytically ! ! D65 D(21,6,8,20) 0.7043 calculate D2E/DX2 analytically ! ! D66 D(2,6,21,18) -106.9014 calculate D2E/DX2 analytically ! ! D67 D(7,6,21,18) 152.8145 calculate D2E/DX2 analytically ! ! D68 D(8,6,21,18) 7.6383 calculate D2E/DX2 analytically ! ! D69 D(6,8,9,10) 133.2872 calculate D2E/DX2 analytically ! ! D70 D(10,8,9,3) -19.0043 calculate D2E/DX2 analytically ! ! D71 D(20,8,9,10) -92.3384 calculate D2E/DX2 analytically ! ! D72 D(3,8,20,18) 107.7295 calculate D2E/DX2 analytically ! ! D73 D(6,8,20,18) -8.7803 calculate D2E/DX2 analytically ! ! D74 D(9,8,20,18) -150.3131 calculate D2E/DX2 analytically ! ! D75 D(3,12,15,2) -2.0475 calculate D2E/DX2 analytically ! ! D76 D(3,12,15,16) 121.2814 calculate D2E/DX2 analytically ! ! D77 D(3,12,15,17) -122.0616 calculate D2E/DX2 analytically ! ! D78 D(13,12,15,2) -125.5489 calculate D2E/DX2 analytically ! ! D79 D(13,12,15,16) -2.22 calculate D2E/DX2 analytically ! ! D80 D(13,12,15,17) 114.437 calculate D2E/DX2 analytically ! ! D81 D(14,12,15,2) 117.6 calculate D2E/DX2 analytically ! ! D82 D(14,12,15,16) -119.0712 calculate D2E/DX2 analytically ! ! D83 D(14,12,15,17) -2.4142 calculate D2E/DX2 analytically ! ! D84 D(19,18,20,8) -106.1465 calculate D2E/DX2 analytically ! ! D85 D(21,18,20,8) 13.4212 calculate D2E/DX2 analytically ! ! D86 D(22,18,20,8) 132.5096 calculate D2E/DX2 analytically ! ! D87 D(19,18,21,6) 106.7622 calculate D2E/DX2 analytically ! ! D88 D(20,18,21,6) -12.9788 calculate D2E/DX2 analytically ! ! D89 D(22,18,21,6) -132.1584 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 2.137532 0.613989 -0.679537 2 6 0 1.192571 1.351241 0.044747 3 6 0 1.076575 -1.358167 0.173774 4 6 0 2.087626 -0.776543 -0.608710 5 1 0 2.753684 1.101961 -1.431291 6 6 0 -0.710795 0.658713 -1.042017 7 1 0 -0.449559 1.226459 -1.921144 8 6 0 -0.715359 -0.750038 -0.948353 9 1 0 -0.501110 -1.413392 -1.773217 10 1 0 0.959021 -2.440197 0.151855 11 1 0 1.137334 2.427579 -0.105784 12 6 0 0.701638 -0.697056 1.488371 13 1 0 -0.279320 -1.059788 1.812169 14 1 0 1.414419 -1.038846 2.249696 15 6 0 0.741004 0.857788 1.404933 16 1 0 -0.230527 1.301356 1.647562 17 1 0 1.440845 1.244481 2.157599 18 6 0 -2.413389 0.054749 0.321726 19 1 0 -2.209696 0.123164 1.399845 20 8 0 -1.839132 -1.131274 -0.211605 21 8 0 -1.813293 1.154392 -0.356068 22 1 0 -3.495884 0.056842 0.143164 23 1 0 2.663444 -1.382344 -1.304126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400385 0.000000 3 C 2.396491 2.714958 0.000000 4 C 1.393229 2.399082 1.404561 0.000000 5 H 1.087610 2.162847 3.382479 2.156167 0.000000 6 C 2.871648 2.298577 2.956458 3.174725 3.514345 7 H 2.934237 2.564544 3.660336 3.488812 3.242873 8 C 3.173613 3.006961 2.200004 2.823612 3.961993 9 H 3.502691 3.717088 2.506575 2.909159 4.127663 10 H 3.377596 3.800134 1.088618 2.149407 4.274817 11 H 2.149116 1.088217 3.796541 3.379703 2.475242 12 C 2.912123 2.553544 1.518490 2.514962 3.996472 13 H 3.853738 3.332162 2.147515 3.397546 4.938857 14 H 3.440227 3.259376 2.127336 2.948304 4.463895 15 C 2.520862 1.515755 2.557111 2.922189 3.486355 16 H 3.390511 2.143994 3.309627 3.844771 4.292390 17 H 2.988683 2.130066 3.292723 3.486449 3.824132 18 C 4.693203 3.841947 3.768032 4.670749 5.555931 19 H 4.843875 3.862626 3.807515 4.828120 5.797286 20 O 4.367925 3.926808 2.949805 3.962696 5.250614 21 O 4.000711 3.038852 3.865879 4.359990 4.692136 22 H 5.720370 4.864850 4.786499 5.695212 6.529035 23 H 2.156859 3.384585 2.168623 1.087273 2.489195 6 7 8 9 10 6 C 0.000000 7 H 1.078631 0.000000 8 C 1.411868 2.218899 0.000000 9 H 2.207315 2.644495 1.079973 0.000000 10 H 3.717103 4.441372 2.621191 2.625302 0.000000 11 H 2.724152 2.693780 3.773545 4.496431 4.877850 12 C 3.199365 4.080436 2.819275 3.549324 2.211575 13 H 3.359433 4.381042 2.811860 3.609601 2.489109 14 H 4.270084 5.099209 3.853165 4.471395 2.563613 15 C 2.852178 3.551922 3.200634 4.098994 3.534748 16 H 2.806685 3.576205 3.343958 4.375477 4.201355 17 H 3.900028 4.495564 4.274840 5.127065 4.222797 18 C 2.263491 3.203123 2.268058 3.193906 4.198423 19 H 2.914825 3.917181 2.917115 3.917728 4.262519 20 O 2.273055 3.226816 1.396784 2.075699 3.110473 21 O 1.389865 2.077119 2.276645 3.213044 4.567798 22 H 3.086037 3.861278 3.094154 3.847438 5.107001 23 H 3.952228 4.108206 3.455820 3.199283 2.478707 11 12 13 14 15 11 H 0.000000 12 C 3.534757 0.000000 13 H 4.224592 1.094850 0.000000 14 H 4.200139 1.097494 1.749463 0.000000 15 C 2.214405 1.557579 2.209977 2.182735 0.000000 16 H 2.492718 2.210865 2.367378 2.923176 1.095214 17 H 2.571914 2.182626 2.896195 2.285336 1.098095 18 C 4.291936 3.410229 2.831583 4.423249 3.430511 19 H 4.333573 3.025964 2.301247 3.899580 3.040778 20 O 4.640688 3.087714 2.556127 4.080704 3.636849 21 O 3.223329 3.626940 3.457877 4.692380 3.116655 22 H 5.210478 4.471816 3.791929 5.454272 4.492750 23 H 4.275576 3.480854 4.298278 3.782553 4.006616 16 17 18 19 20 16 H 0.000000 17 H 1.748387 0.000000 18 C 2.841964 4.431818 0.000000 19 H 2.316595 3.893327 1.099324 0.000000 20 O 3.458584 4.692078 1.421571 2.075501 0.000000 21 O 2.557593 4.112913 1.424336 2.074559 2.290372 22 H 3.804548 5.462576 1.097126 1.799424 2.069374 23 H 4.928466 4.514254 5.521128 5.772824 4.640025 21 22 23 21 O 0.000000 22 H 2.070015 0.000000 23 H 5.232114 6.488700 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 -2.119740 -0.643394 -0.751645 2 6 0 -1.202363 -1.358034 0.028604 3 6 0 -1.109660 1.354292 0.104019 4 6 0 -2.081979 0.748664 -0.708755 5 1 0 -2.699483 -1.151812 -1.518655 6 6 0 0.741873 -0.674693 -0.989456 7 1 0 0.522753 -1.262944 -1.866606 8 6 0 0.733225 0.735727 -0.926111 9 1 0 0.550704 1.379768 -1.773601 10 1 0 -0.998287 2.436453 0.063858 11 1 0 -1.133659 -2.436893 -0.096128 12 6 0 -0.787889 0.724109 1.447575 13 1 0 0.175706 1.100916 1.805622 14 1 0 -1.535265 1.076728 2.169782 15 6 0 -0.813507 -0.832408 1.396092 16 1 0 0.149427 -1.263493 1.690060 17 1 0 -1.542853 -1.208175 2.125933 18 6 0 2.379678 -0.029230 0.433346 19 1 0 2.129802 -0.076192 1.502864 20 8 0 1.821444 1.140882 -0.149816 21 8 0 1.816732 -1.147470 -0.245893 22 1 0 3.468898 -0.027093 0.301890 23 1 0 -2.630969 1.335239 -1.441356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9119984 1.0210671 0.9581992 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.005727497814 -1.215837693541 -1.420403313597 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.005727497814 -1.215837693541 -1.420403313597 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.005727497814 -1.215837693541 -1.420403313597 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.005727497814 -1.215837693541 -1.420403313597 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.272137083241 -2.566312046543 0.054053437590 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.272137083241 -2.566312046543 0.054053437590 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.272137083241 -2.566312046543 0.054053437590 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.272137083241 -2.566312046543 0.054053437590 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.096954121494 2.559241553213 0.196567229095 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.096954121494 2.559241553213 0.196567229095 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.096954121494 2.559241553213 0.196567229095 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.096954121494 2.559241553213 0.196567229095 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.934370234312 1.414769000787 -1.339353621450 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.934370234312 1.414769000787 -1.339353621450 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.934370234312 1.414769000787 -1.339353621450 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.934370234312 1.414769000787 -1.339353621450 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.101283176790 -2.176608521819 -2.869842431874 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.101283176790 -2.176608521819 -2.869842431874 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 -5.101283176790 -2.176608521819 -2.869842431874 0.1100000000D+01 0.1000000000D+01 Atom C6 Shell 20 S 6 bf 66 - 66 1.401936669163 -1.274985146175 -1.869800448273 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 21 SP 3 bf 67 - 70 1.401936669163 -1.274985146175 -1.869800448273 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 22 SP 1 bf 71 - 74 1.401936669163 -1.274985146175 -1.869800448273 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 23 D 1 bf 75 - 80 1.401936669163 -1.274985146175 -1.869800448273 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 81 - 81 0.987860624212 -2.386617483007 -3.527373375159 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 25 S 1 bf 82 - 82 0.987860624212 -2.386617483007 -3.527373375159 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 26 P 1 bf 83 - 85 0.987860624212 -2.386617483007 -3.527373375159 0.1100000000D+01 0.1000000000D+01 Atom C8 Shell 27 S 6 bf 86 - 86 1.385594404621 1.390322256823 -1.750096839444 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 28 SP 3 bf 87 - 90 1.385594404621 1.390322256823 -1.750096839444 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 29 SP 1 bf 91 - 94 1.385594404621 1.390322256823 -1.750096839444 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 30 D 1 bf 95 - 100 1.385594404621 1.390322256823 -1.750096839444 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 1.040679391913 2.607382793203 -3.351620996380 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 1.040679391913 2.607382793203 -3.351620996380 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 1.040679391913 2.607382793203 -3.351620996380 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 -1.886489095652 4.604228866449 0.120673278590 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 -1.886489095652 4.604228866449 0.120673278590 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 -1.886489095652 4.604228866449 0.120673278590 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 -2.142304609390 -4.605060198330 -0.181655602023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 -2.142304609390 -4.605060198330 -0.181655602023 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 -2.142304609390 -4.605060198330 -0.181655602023 0.1100000000D+01 0.1000000000D+01 Atom C12 Shell 40 S 6 bf 116 - 116 -1.488895162416 1.368366892194 2.735520824783 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 41 SP 3 bf 117 - 120 -1.488895162416 1.368366892194 2.735520824783 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 42 SP 1 bf 121 - 124 -1.488895162416 1.368366892194 2.735520824783 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 43 D 1 bf 125 - 130 -1.488895162416 1.368366892194 2.735520824783 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 44 S 3 bf 131 - 131 0.332036391570 2.080429488626 3.412130604515 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 45 S 1 bf 132 - 132 0.332036391570 2.080429488626 3.412130604515 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 46 P 1 bf 133 - 135 0.332036391570 2.080429488626 3.412130604515 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 47 S 3 bf 136 - 136 -2.901231030811 2.034721967352 4.100293080637 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 48 S 1 bf 137 - 137 -2.901231030811 2.034721967352 4.100293080637 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 49 P 1 bf 138 - 140 -2.901231030811 2.034721967352 4.100293080637 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 50 S 6 bf 141 - 141 -1.537305918663 -1.573023625723 2.638231217867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 51 SP 3 bf 142 - 145 -1.537305918663 -1.573023625723 2.638231217867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 52 SP 1 bf 146 - 149 -1.537305918663 -1.573023625723 2.638231217867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 53 D 1 bf 150 - 155 -1.537305918663 -1.573023625723 2.638231217867 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 54 S 3 bf 156 - 156 0.282375900836 -2.387656581920 3.193750570410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 55 S 1 bf 157 - 157 0.282375900836 -2.387656581920 3.193750570410 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 56 P 1 bf 158 - 160 0.282375900836 -2.387656581920 3.193750570410 0.1100000000D+01 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 161 - 161 -2.915570142601 -2.283119097854 4.017430408663 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 162 - 162 -2.915570142601 -2.283119097854 4.017430408663 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 59 P 1 bf 163 - 165 -2.915570142601 -2.283119097854 4.017430408663 0.1100000000D+01 0.1000000000D+01 Atom C18 Shell 60 S 6 bf 166 - 166 4.496939003439 -0.055235788664 0.818904620824 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 61 SP 3 bf 167 - 170 4.496939003439 -0.055235788664 0.818904620824 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 62 SP 1 bf 171 - 174 4.496939003439 -0.055235788664 0.818904620824 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 63 D 1 bf 175 - 180 4.496939003439 -0.055235788664 0.818904620824 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 4.024741979816 -0.143982532220 2.840000689550 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 4.024741979816 -0.143982532220 2.840000689550 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 4.024741979816 -0.143982532220 2.840000689550 0.1100000000D+01 0.1000000000D+01 Atom O20 Shell 67 S 6 bf 186 - 186 3.442029933065 2.155954507180 -0.283111042876 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 68 SP 3 bf 187 - 190 3.442029933065 2.155954507180 -0.283111042876 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 69 SP 1 bf 191 - 194 3.442029933065 2.155954507180 -0.283111042876 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 70 D 1 bf 195 - 200 3.442029933065 2.155954507180 -0.283111042876 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 71 S 6 bf 201 - 201 3.433126001904 -2.168403139481 -0.464669894378 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 72 SP 3 bf 202 - 205 3.433126001904 -2.168403139481 -0.464669894378 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 73 SP 1 bf 206 - 209 3.433126001904 -2.168403139481 -0.464669894378 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 74 D 1 bf 210 - 215 3.433126001904 -2.168403139481 -0.464669894378 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 6.555266820746 -0.051197759748 0.570489932638 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 6.555266820746 -0.051197759748 0.570489932638 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 6.555266820746 -0.051197759748 0.570489932638 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 -4.971810889296 2.523235703443 -2.723767305913 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 -4.971810889296 2.523235703443 -2.723767305913 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 -4.971810889296 2.523235703443 -2.723767305913 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.6999231722 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.507713980 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D+02 9.18D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.81D+01 1.24D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 3.19D-01 8.68D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 8.29D-04 3.80D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-06 1.84D-04. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.40D-09 6.60D-06. 6 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.45D-12 2.59D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.15D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 102.67 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17840 -19.17568 -10.29248 -10.24263 -10.24209 Alpha occ. eigenvalues -- -10.19005 -10.18869 -10.18102 -10.18080 -10.17081 Alpha occ. eigenvalues -- -10.16936 -1.10739 -1.01340 -0.83034 -0.76497 Alpha occ. eigenvalues -- -0.73463 -0.72771 -0.64217 -0.61439 -0.60180 Alpha occ. eigenvalues -- -0.58599 -0.53080 -0.51169 -0.49361 -0.47083 Alpha occ. eigenvalues -- -0.44514 -0.44394 -0.43855 -0.40397 -0.39524 Alpha occ. eigenvalues -- -0.39038 -0.38506 -0.37523 -0.35447 -0.34792 Alpha occ. eigenvalues -- -0.32836 -0.31830 -0.31675 -0.28482 -0.20267 Alpha occ. eigenvalues -- -0.18694 Alpha virt. eigenvalues -- -0.00581 0.00771 0.08361 0.11234 0.11906 Alpha virt. eigenvalues -- 0.12079 0.12218 0.13585 0.14367 0.14784 Alpha virt. eigenvalues -- 0.16398 0.17116 0.17708 0.19289 0.19911 Alpha virt. eigenvalues -- 0.20338 0.23025 0.23468 0.23933 0.24818 Alpha virt. eigenvalues -- 0.30224 0.30582 0.31978 0.35990 0.42570 Alpha virt. eigenvalues -- 0.46406 0.47450 0.48726 0.50641 0.51860 Alpha virt. eigenvalues -- 0.54146 0.54284 0.54698 0.56826 0.57674 Alpha virt. eigenvalues -- 0.60011 0.60701 0.61242 0.62897 0.66291 Alpha virt. eigenvalues -- 0.67375 0.70211 0.71784 0.73133 0.75146 Alpha virt. eigenvalues -- 0.76713 0.78512 0.78857 0.79745 0.81795 Alpha virt. eigenvalues -- 0.83133 0.83616 0.84756 0.86058 0.86249 Alpha virt. eigenvalues -- 0.86665 0.87066 0.87725 0.90391 0.91389 Alpha virt. eigenvalues -- 0.92236 0.94107 0.98498 1.01020 1.01413 Alpha virt. eigenvalues -- 1.01613 1.07765 1.08871 1.09737 1.13498 Alpha virt. eigenvalues -- 1.14374 1.16792 1.19971 1.22930 1.25710 Alpha virt. eigenvalues -- 1.32035 1.34147 1.36170 1.37735 1.38779 Alpha virt. eigenvalues -- 1.39963 1.43237 1.45779 1.45950 1.54311 Alpha virt. eigenvalues -- 1.57700 1.63663 1.66127 1.67895 1.70232 Alpha virt. eigenvalues -- 1.71641 1.72582 1.75104 1.81028 1.84169 Alpha virt. eigenvalues -- 1.85402 1.86411 1.87879 1.89732 1.90825 Alpha virt. eigenvalues -- 1.93462 1.93690 1.94225 1.94830 1.96597 Alpha virt. eigenvalues -- 1.97462 2.01426 2.01956 2.04885 2.05944 Alpha virt. eigenvalues -- 2.06403 2.07134 2.09824 2.13520 2.13592 Alpha virt. eigenvalues -- 2.21137 2.25008 2.26106 2.26564 2.28813 Alpha virt. eigenvalues -- 2.31052 2.32831 2.33334 2.36383 2.37144 Alpha virt. eigenvalues -- 2.39230 2.42367 2.42549 2.43811 2.44372 Alpha virt. eigenvalues -- 2.46109 2.47195 2.47926 2.50167 2.52914 Alpha virt. eigenvalues -- 2.53949 2.55433 2.58682 2.59336 2.59844 Alpha virt. eigenvalues -- 2.60657 2.63757 2.64575 2.69541 2.72990 Alpha virt. eigenvalues -- 2.73197 2.75300 2.76556 2.77548 2.82054 Alpha virt. eigenvalues -- 2.82761 2.85106 2.86425 2.89583 2.92891 Alpha virt. eigenvalues -- 2.94225 2.97053 3.03045 3.05696 3.10227 Alpha virt. eigenvalues -- 3.23110 3.25224 3.26654 3.26808 3.28291 Alpha virt. eigenvalues -- 3.32866 3.36844 3.40305 3.43071 3.46968 Alpha virt. eigenvalues -- 3.55487 3.59006 3.74733 4.04718 4.19048 Alpha virt. eigenvalues -- 4.21276 4.36298 4.41419 4.50222 4.53452 Alpha virt. eigenvalues -- 4.58442 4.65966 4.82385 5.04740 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17840 -19.17568 -10.29248 -10.24263 -10.24209 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00007 -0.00007 2 2S 0.00011 -0.00002 -0.00006 -0.00009 -0.00011 3 2PX 0.00001 0.00000 -0.00002 -0.00005 -0.00007 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00001 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00109 0.00036 0.00009 0.00072 -0.00074 7 3PX -0.00044 0.00020 0.00024 0.00010 -0.00044 8 3PY -0.00009 0.00023 0.00023 -0.00010 -0.00033 9 3PZ -0.00022 0.00016 0.00019 0.00004 -0.00047 10 4XX 0.00001 0.00000 -0.00001 -0.00007 -0.00005 11 4YY 0.00002 0.00000 -0.00003 -0.00004 -0.00006 12 4ZZ 0.00005 0.00000 -0.00003 -0.00007 -0.00008 13 4XY 0.00000 0.00001 0.00001 -0.00003 -0.00002 14 4XZ -0.00002 0.00000 0.00002 -0.00001 0.00000 15 4YZ 0.00001 0.00000 0.00000 -0.00005 -0.00008 16 2 C 1S -0.00002 0.00001 0.00004 -0.00004 -0.00023 17 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1S 0.00000 -0.00001 0.00003 0.00002 0.00000 217 2S -0.00027 -0.00025 -0.00006 0.00003 0.00001 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 217 218 219 220 216 22 H 1S 0.22741 217 2S 0.12058 0.17435 218 3PX 0.00000 0.00000 0.00049 219 3PY 0.00000 0.00000 0.00000 0.00006 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 222 223 224 225 221 23 H 1S 0.22083 222 2S 0.12427 0.18290 223 3PX 0.00000 0.00000 0.00028 224 3PY 0.00000 0.00000 0.00000 0.00025 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.70791 3 2PX 0.64697 4 2PY 0.75313 5 2PZ 0.67309 6 3S 0.49432 7 3PX 0.30752 8 3PY 0.19153 9 3PZ 0.30179 10 4XX -0.01432 11 4YY -0.00120 12 4ZZ -0.01227 13 4XY 0.00889 14 4XZ 0.00471 15 4YZ 0.00946 16 2 C 1S 1.99272 17 2S 0.70274 18 2PX 0.60771 19 2PY 0.72214 20 2PZ 0.68099 21 3S 0.60904 22 3PX 0.32512 23 3PY 0.23251 24 3PZ 0.25260 25 4XX -0.01553 26 4YY -0.00182 27 4ZZ -0.00525 28 4XY 0.00409 29 4XZ 0.00658 30 4YZ 0.00645 31 3 C 1S 1.99278 32 2S 0.70117 33 2PX 0.61325 34 2PY 0.71839 35 2PZ 0.67880 36 3S 0.61803 37 3PX 0.31207 38 3PY 0.23810 39 3PZ 0.25327 40 4XX -0.01414 41 4YY -0.00221 42 4ZZ -0.00531 43 4XY 0.00395 44 4XZ 0.00717 45 4YZ 0.00632 46 4 C 1S 1.99197 47 2S 0.70652 48 2PX 0.64997 49 2PY 0.75000 50 2PZ 0.67467 51 3S 0.49552 52 3PX 0.30049 53 3PY 0.19684 54 3PZ 0.30327 55 4XX -0.01377 56 4YY -0.00128 57 4ZZ -0.01255 58 4XY 0.00870 59 4XZ 0.00465 60 4YZ 0.00939 61 5 H 1S 0.53766 62 2S 0.37560 63 3PX 0.00417 64 3PY 0.00335 65 3PZ 0.00546 66 6 C 1S 1.99226 67 2S 0.70628 68 2PX 0.58432 69 2PY 0.74488 70 2PZ 0.65764 71 3S 0.49246 72 3PX 0.24309 73 3PY 0.17248 74 3PZ 0.25847 75 4XX -0.00703 76 4YY -0.00010 77 4ZZ -0.00614 78 4XY 0.01066 79 4XZ 0.01074 80 4YZ 0.01222 81 7 H 1S 0.53511 82 2S 0.32864 83 3PX 0.00281 84 3PY 0.00399 85 3PZ 0.00653 86 8 C 1S 1.99233 87 2S 0.70414 88 2PX 0.58319 89 2PY 0.75130 90 2PZ 0.65188 91 3S 0.50098 92 3PX 0.23820 93 3PY 0.17523 94 3PZ 0.25964 95 4XX -0.00617 96 4YY 0.00047 97 4ZZ -0.00669 98 4XY 0.01012 99 4XZ 0.01129 100 4YZ 0.01241 101 9 H 1S 0.53579 102 2S 0.32871 103 3PX 0.00258 104 3PY 0.00434 105 3PZ 0.00618 106 10 H 1S 0.53844 107 2S 0.36780 108 3PX 0.00259 109 3PY 0.00785 110 3PZ 0.00225 111 11 H 1S 0.53827 112 2S 0.36989 113 3PX 0.00261 114 3PY 0.00785 115 3PZ 0.00234 116 12 C 1S 1.99228 117 2S 0.68617 118 2PX 0.72114 119 2PY 0.68338 120 2PZ 0.69351 121 3S 0.57621 122 3PX 0.31330 123 3PY 0.25403 124 3PZ 0.26415 125 4XX -0.00918 126 4YY -0.00413 127 4ZZ -0.00674 128 4XY 0.00618 129 4XZ 0.00925 130 4YZ 0.00742 131 13 H 1S 0.53615 132 2S 0.35028 133 3PX 0.00639 134 3PY 0.00283 135 3PZ 0.00285 136 14 H 1S 0.53404 137 2S 0.35004 138 3PX 0.00475 139 3PY 0.00276 140 3PZ 0.00454 141 15 C 1S 1.99228 142 2S 0.68607 143 2PX 0.71999 144 2PY 0.68454 145 2PZ 0.69384 146 3S 0.57680 147 3PX 0.31305 148 3PY 0.25712 149 3PZ 0.26331 150 4XX -0.00928 151 4YY -0.00435 152 4ZZ -0.00618 153 4XY 0.00684 154 4XZ 0.00889 155 4YZ 0.00708 156 16 H 1S 0.53604 157 2S 0.34955 158 3PX 0.00637 159 3PY 0.00300 160 3PZ 0.00268 161 17 H 1S 0.53377 162 2S 0.35105 163 3PX 0.00464 164 3PY 0.00283 165 3PZ 0.00459 166 18 C 1S 1.99198 167 2S 0.71721 168 2PX 0.73159 169 2PY 0.53114 170 2PZ 0.71452 171 3S 0.42388 172 3PX 0.23482 173 3PY 0.09238 174 3PZ 0.21471 175 4XX 0.00106 176 4YY 0.00338 177 4ZZ 0.00129 178 4XY 0.01691 179 4XZ 0.00701 180 4YZ 0.02041 181 19 H 1S 0.54546 182 2S 0.34603 183 3PX 0.00220 184 3PY 0.00127 185 3PZ 0.00751 186 20 O 1S 1.99235 187 2S 0.89781 188 2PX 0.93404 189 2PY 0.96016 190 2PZ 1.01793 191 3S 1.01447 192 3PX 0.52233 193 3PY 0.55876 194 3PZ 0.57866 195 4XX 0.00099 196 4YY -0.00155 197 4ZZ -0.00595 198 4XY 0.00746 199 4XZ 0.00388 200 4YZ 0.00674 201 21 O 1S 1.99235 202 2S 0.89864 203 2PX 0.93497 204 2PY 0.97159 205 2PZ 1.00521 206 3S 1.01296 207 3PX 0.52239 208 3PY 0.56691 209 3PZ 0.56669 210 4XX 0.00090 211 4YY -0.00260 212 4ZZ -0.00498 213 4XY 0.00776 214 4XZ 0.00367 215 4YZ 0.00730 216 22 H 1S 0.54471 217 2S 0.33395 218 3PX 0.00793 219 3PY 0.00102 220 3PZ 0.00192 221 23 H 1S 0.53748 222 2S 0.37625 223 3PX 0.00400 224 3PY 0.00379 225 3PZ 0.00524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.852520 0.520285 -0.049100 0.539807 0.376766 -0.014264 2 C 0.520285 4.976418 -0.022802 -0.051357 -0.049707 0.141277 3 C -0.049100 -0.022802 4.988081 0.506381 0.005986 -0.009944 4 C 0.539807 -0.051357 0.506381 4.879801 -0.050158 -0.024802 5 H 0.376766 -0.049707 0.005986 -0.050158 0.653947 0.000847 6 C -0.014264 0.141277 -0.009944 -0.024802 0.000847 4.870775 7 H -0.003927 -0.020206 0.001307 0.002553 0.000200 0.390418 8 C -0.022500 -0.008074 0.153428 -0.023095 -0.000018 0.452206 9 H 0.002158 0.001356 -0.024815 -0.004436 0.000030 -0.042123 10 H 0.007573 0.000162 0.372239 -0.040405 -0.000147 0.001526 11 H -0.040468 0.372616 0.000102 0.007458 -0.008276 -0.009953 12 C -0.028966 -0.036633 0.370250 -0.027455 -0.000121 -0.016209 13 H 0.000939 0.001851 -0.034664 0.004150 0.000017 0.001053 14 H 0.002051 0.002100 -0.039072 -0.006418 -0.000001 0.000365 15 C -0.029051 0.373212 -0.035947 -0.028887 0.005301 -0.004756 16 H 0.003884 -0.034665 0.001486 0.001017 -0.000208 -0.011225 17 H -0.005798 -0.039793 0.002561 0.001754 -0.000016 0.002161 18 C -0.000132 0.000494 0.000376 -0.000164 0.000000 -0.057631 19 H -0.000065 0.000922 0.001067 -0.000095 0.000000 0.004380 20 O 0.000492 -0.000404 -0.014726 0.000796 0.000001 -0.038671 21 O 0.000485 -0.012812 -0.000510 0.000555 -0.000016 0.233178 22 H 0.000005 -0.000084 -0.000099 0.000008 0.000000 0.003689 23 H -0.049189 0.005926 -0.049936 0.377385 -0.008184 -0.000089 7 8 9 10 11 12 1 C -0.003927 -0.022500 0.002158 0.007573 -0.040468 -0.028966 2 C -0.020206 -0.008074 0.001356 0.000162 0.372616 -0.036633 3 C 0.001307 0.153428 -0.024815 0.372239 0.000102 0.370250 4 C 0.002553 -0.023095 -0.004436 -0.040405 0.007458 -0.027455 5 H 0.000200 -0.000018 0.000030 -0.000147 -0.008276 -0.000121 6 C 0.390418 0.452206 -0.042123 0.001526 -0.009953 -0.016209 7 H 0.577362 -0.042177 -0.001047 -0.000048 -0.000423 0.000322 8 C -0.042177 4.878445 0.391300 -0.012419 0.001119 -0.008817 9 H -0.001047 0.391300 0.583048 -0.000943 -0.000038 0.000874 10 H -0.000048 -0.012419 -0.000943 0.644692 -0.000008 -0.048366 11 H -0.000423 0.001119 -0.000038 -0.000008 0.644444 0.005315 12 C 0.000322 -0.008817 0.000874 -0.048366 0.005315 4.950266 13 H -0.000053 -0.010034 0.000549 -0.001190 -0.000159 0.363128 14 H 0.000004 0.002418 -0.000079 -0.001267 -0.000126 0.384381 15 C 0.000468 -0.014534 0.000269 0.005326 -0.048717 0.340470 16 H 0.000554 0.000970 -0.000056 -0.000166 -0.001155 -0.028374 17 H -0.000069 0.000369 0.000005 -0.000118 -0.001172 -0.034649 18 C 0.005369 -0.056562 0.005303 -0.000055 -0.000032 -0.000573 19 H -0.000418 0.004404 -0.000448 0.000016 0.000011 -0.000121 20 O 0.002529 0.226923 -0.036211 0.000761 -0.000012 -0.003758 21 O -0.035720 -0.039471 0.002486 -0.000016 0.000592 0.000665 22 H 0.000052 0.003691 0.000079 0.000001 0.000001 0.000083 23 H 0.000029 0.000755 0.000335 -0.008221 -0.000150 0.005240 13 14 15 16 17 18 1 C 0.000939 0.002051 -0.029051 0.003884 -0.005798 -0.000132 2 C 0.001851 0.002100 0.373212 -0.034665 -0.039793 0.000494 3 C -0.034664 -0.039072 -0.035947 0.001486 0.002561 0.000376 4 C 0.004150 -0.006418 -0.028887 0.001017 0.001754 -0.000164 5 H 0.000017 -0.000001 0.005301 -0.000208 -0.000016 0.000000 6 C 0.001053 0.000365 -0.004756 -0.011225 0.002161 -0.057631 7 H -0.000053 0.000004 0.000468 0.000554 -0.000069 0.005369 8 C -0.010034 0.002418 -0.014534 0.000970 0.000369 -0.056562 9 H 0.000549 -0.000079 0.000269 -0.000056 0.000005 0.005303 10 H -0.001190 -0.001267 0.005326 -0.000166 -0.000118 -0.000055 11 H -0.000159 -0.000126 -0.048717 -0.001155 -0.001172 -0.000032 12 C 0.363128 0.384381 0.340470 -0.028374 -0.034649 -0.000573 13 H 0.644281 -0.042019 -0.028893 -0.013996 0.004618 -0.000753 14 H -0.042019 0.636518 -0.033745 0.004731 -0.013769 -0.000006 15 C -0.028893 -0.033745 4.945683 0.362724 0.385058 -0.000687 16 H -0.013996 0.004731 0.362724 0.645903 -0.043205 -0.000793 17 H 0.004618 -0.013769 0.385058 -0.043205 0.638867 -0.000009 18 C -0.000753 -0.000006 -0.000687 -0.000793 -0.000009 4.549085 19 H -0.001968 0.000120 0.000169 -0.002211 0.000121 0.369884 20 O 0.011642 -0.000002 0.000413 0.000031 -0.000026 0.256892 21 O -0.000028 -0.000026 -0.003855 0.012154 -0.000008 0.254250 22 H 0.000220 -0.000003 0.000072 0.000226 -0.000003 0.378030 23 H -0.000204 -0.000008 -0.000085 0.000018 0.000001 0.000000 19 20 21 22 23 1 C -0.000065 0.000492 0.000485 0.000005 -0.049189 2 C 0.000922 -0.000404 -0.012812 -0.000084 0.005926 3 C 0.001067 -0.014726 -0.000510 -0.000099 -0.049936 4 C -0.000095 0.000796 0.000555 0.000008 0.377385 5 H 0.000000 0.000001 -0.000016 0.000000 -0.008184 6 C 0.004380 -0.038671 0.233178 0.003689 -0.000089 7 H -0.000418 0.002529 -0.035720 0.000052 0.000029 8 C 0.004404 0.226923 -0.039471 0.003691 0.000755 9 H -0.000448 -0.036211 0.002486 0.000079 0.000335 10 H 0.000016 0.000761 -0.000016 0.000001 -0.008221 11 H 0.000011 -0.000012 0.000592 0.000001 -0.000150 12 C -0.000121 -0.003758 0.000665 0.000083 0.005240 13 H -0.001968 0.011642 -0.000028 0.000220 -0.000204 14 H 0.000120 -0.000002 -0.000026 -0.000003 -0.000008 15 C 0.000169 0.000413 -0.003855 0.000072 -0.000085 16 H -0.002211 0.000031 0.012154 0.000226 0.000018 17 H 0.000121 -0.000026 -0.000008 -0.000003 0.000001 18 C 0.369884 0.256892 0.254250 0.378030 0.000000 19 H 0.704412 -0.052437 -0.052011 -0.073265 0.000000 20 O -0.052437 8.211009 -0.043596 -0.033516 -0.000018 21 O -0.052011 -0.043596 8.200708 -0.033257 0.000002 22 H -0.073265 -0.033516 -0.033257 0.643588 0.000000 23 H 0.000000 -0.000018 0.000002 0.000000 0.653161 Mulliken charges: 1 1 C -0.063505 2 C -0.120084 3 C -0.121653 4 C -0.064394 5 H 0.073758 6 C 0.127791 7 H 0.122920 8 C 0.121675 9 H 0.122405 10 H 0.081072 11 H 0.079033 12 C -0.186953 13 H 0.101511 14 H 0.103854 15 C -0.190008 16 H 0.102354 17 H 0.103120 18 C 0.297716 19 H 0.097533 20 O -0.488110 21 O -0.483749 22 H 0.110482 23 H 0.073232 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010253 2 C -0.041051 3 C -0.040581 4 C 0.008838 6 C 0.250711 8 C 0.244079 12 C 0.018413 15 C 0.015466 18 C 0.505731 20 O -0.488110 21 O -0.483749 APT charges: 1 1 C -0.074210 2 C 0.108757 3 C 0.129956 4 C -0.113077 5 H 0.003657 6 C 0.396793 7 H -0.008921 8 C 0.362710 9 H -0.010522 10 H -0.029811 11 H -0.031568 12 C 0.068949 13 H -0.022757 14 H -0.041751 15 C 0.069296 16 H -0.022581 17 H -0.043429 18 C 0.780082 19 H -0.069566 20 O -0.678987 21 O -0.708321 22 H -0.069614 23 H 0.004914 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070553 2 C 0.077190 3 C 0.100145 4 C -0.108163 6 C 0.387872 8 C 0.352188 12 C 0.004441 15 C 0.003286 18 C 0.640902 20 O -0.678987 21 O -0.708321 Electronic spatial extent (au): = 1454.2797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2055 Y= -0.0069 Z= -0.1841 Tot= 0.2760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8482 YY= -66.4696 ZZ= -61.2356 XY= -0.0678 XZ= 2.5129 YZ= -0.2186 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3304 YY= -1.9518 ZZ= 3.2822 XY= -0.0678 XZ= 2.5129 YZ= -0.2186 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.9481 YYY= 0.4561 ZZZ= -4.9404 XYY= -4.9492 XXY= -0.6332 XXZ= 2.6105 XZZ= 4.8716 YZZ= -0.1748 YYZ= -4.2484 XYZ= -0.4389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.4116 YYYY= -453.6431 ZZZZ= -403.3051 XXXY= -0.9044 XXXZ= 25.4123 YYYX= 0.2759 YYYZ= -0.2702 ZZZX= -2.6955 ZZZY= 1.0356 XXYY= -266.8886 XXZZ= -229.2397 YYZZ= -137.7983 XXYZ= -0.8882 YYXZ= 2.5540 ZZXY= 0.1134 N-N= 6.516999231722D+02 E-N=-2.468330710007D+03 KE= 4.958050690828D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.178402 29.026271 2 O -19.175677 29.026315 3 O -10.292478 15.888977 4 O -10.242633 15.883799 5 O -10.242091 15.892803 6 O -10.190053 15.889292 7 O -10.188691 15.888620 8 O -10.181016 15.884014 9 O -10.180801 15.889376 10 O -10.170808 15.879422 11 O -10.169365 15.883525 12 O -1.107391 2.299520 13 O -1.013398 2.786789 14 O -0.830340 1.397773 15 O -0.764966 1.711903 16 O -0.734629 1.483539 17 O -0.727715 1.507844 18 O -0.642173 1.883669 19 O -0.614393 1.764310 20 O -0.601798 1.456114 21 O -0.585993 1.418628 22 O -0.530801 1.323511 23 O -0.511690 1.194650 24 O -0.493609 1.006082 25 O -0.470835 1.356186 26 O -0.445136 1.503087 27 O -0.443940 1.196852 28 O -0.438545 1.573913 29 O -0.403967 1.353340 30 O -0.395239 1.215366 31 O -0.390380 1.558289 32 O -0.385061 1.358323 33 O -0.375230 1.661033 34 O -0.354467 2.238451 35 O -0.347917 1.457197 36 O -0.328358 1.818810 37 O -0.318305 1.460825 38 O -0.316746 1.405230 39 O -0.284823 1.413597 40 O -0.202667 1.356293 41 O -0.186939 1.708997 42 V -0.005812 1.564359 43 V 0.007706 1.642492 44 V 0.083607 0.946655 45 V 0.112337 1.007210 46 V 0.119061 1.776758 47 V 0.120790 1.223280 48 V 0.122182 1.601827 49 V 0.135855 1.040534 50 V 0.143675 1.562130 51 V 0.147837 1.044513 52 V 0.163976 1.648791 53 V 0.171161 1.363315 54 V 0.177082 1.369900 55 V 0.192894 1.261349 56 V 0.199106 2.380755 57 V 0.203377 1.220636 58 V 0.230253 1.265665 59 V 0.234676 1.135782 60 V 0.239335 1.428451 61 V 0.248179 1.437536 62 V 0.302241 1.507742 63 V 0.305815 1.660607 64 V 0.319779 1.724625 65 V 0.359903 2.560879 66 V 0.425699 1.891159 67 V 0.464061 1.854016 68 V 0.474503 1.815561 69 V 0.487258 1.596840 70 V 0.506411 1.934967 71 V 0.518599 2.187221 72 V 0.541459 1.835227 73 V 0.542838 2.466024 74 V 0.546978 2.049085 75 V 0.568258 2.415366 76 V 0.576737 2.209722 77 V 0.600108 2.053066 78 V 0.607011 2.130972 79 V 0.612422 1.890812 80 V 0.628974 2.410267 81 V 0.662909 2.544183 82 V 0.673752 2.538220 83 V 0.702106 2.405005 84 V 0.717845 2.420260 85 V 0.731328 2.489228 86 V 0.751460 2.516311 87 V 0.767134 2.223388 88 V 0.785121 2.399981 89 V 0.788574 2.557821 90 V 0.797452 2.328138 91 V 0.817953 2.474175 92 V 0.831328 2.265859 93 V 0.836160 2.685027 94 V 0.847563 2.519114 95 V 0.860577 2.492012 96 V 0.862492 2.522135 97 V 0.866654 2.663272 98 V 0.870664 2.483761 99 V 0.877247 2.437793 100 V 0.903911 2.601069 101 V 0.913887 2.633949 102 V 0.922359 2.500442 103 V 0.941072 2.564387 104 V 0.984977 2.302518 105 V 1.010203 2.434186 106 V 1.014133 2.627516 107 V 1.016132 2.311984 108 V 1.077651 2.974183 109 V 1.088706 2.751248 110 V 1.097372 2.595059 111 V 1.134981 2.639135 112 V 1.143741 2.930488 113 V 1.167919 2.422527 114 V 1.199708 2.491775 115 V 1.229296 2.347736 116 V 1.257099 2.512201 117 V 1.320351 2.506337 118 V 1.341467 2.738964 119 V 1.361697 2.540247 120 V 1.377345 2.556802 121 V 1.387793 2.472668 122 V 1.399634 2.696944 123 V 1.432371 2.559866 124 V 1.457793 2.586998 125 V 1.459496 2.723841 126 V 1.543108 2.652504 127 V 1.577002 2.702304 128 V 1.636625 2.805229 129 V 1.661275 2.800680 130 V 1.678954 2.692061 131 V 1.702321 2.845332 132 V 1.716410 2.804127 133 V 1.725816 2.912899 134 V 1.751036 3.020918 135 V 1.810278 3.043261 136 V 1.841694 3.154630 137 V 1.854022 3.062801 138 V 1.864107 3.130794 139 V 1.878791 3.074491 140 V 1.897319 3.094799 141 V 1.908251 3.302239 142 V 1.934618 3.227606 143 V 1.936895 3.090285 144 V 1.942252 3.788328 145 V 1.948298 3.459306 146 V 1.965969 3.209766 147 V 1.974617 3.175544 148 V 2.014264 3.269503 149 V 2.019558 3.260321 150 V 2.048846 3.143471 151 V 2.059436 3.443919 152 V 2.064026 3.391274 153 V 2.071343 3.279239 154 V 2.098240 3.272184 155 V 2.135202 3.369568 156 V 2.135917 3.283465 157 V 2.211366 3.397002 158 V 2.250082 3.425169 159 V 2.261060 3.344807 160 V 2.265639 3.478229 161 V 2.288127 3.301966 162 V 2.310517 3.672512 163 V 2.328307 3.600104 164 V 2.333335 3.605401 165 V 2.363834 3.806980 166 V 2.371437 3.533471 167 V 2.392299 3.497345 168 V 2.423665 3.524062 169 V 2.425488 3.747228 170 V 2.438107 3.549161 171 V 2.443718 3.552066 172 V 2.461089 3.724236 173 V 2.471952 3.572410 174 V 2.479264 3.593711 175 V 2.501671 3.586250 176 V 2.529136 3.745070 177 V 2.539486 3.754374 178 V 2.554328 3.680291 179 V 2.586819 3.674724 180 V 2.593359 3.817916 181 V 2.598440 3.884542 182 V 2.606571 3.809940 183 V 2.637574 3.882427 184 V 2.645747 3.955833 185 V 2.695411 3.831477 186 V 2.729900 3.910696 187 V 2.731974 4.043818 188 V 2.752999 4.005898 189 V 2.765557 4.073343 190 V 2.775480 4.154624 191 V 2.820536 4.021370 192 V 2.827610 4.059365 193 V 2.851060 4.198650 194 V 2.864252 4.587998 195 V 2.895833 4.107261 196 V 2.928908 4.180157 197 V 2.942246 4.265205 198 V 2.970528 4.221202 199 V 3.030453 4.584410 200 V 3.056962 4.411164 201 V 3.102272 4.908742 202 V 3.231101 4.724283 203 V 3.252238 4.963014 204 V 3.266543 4.949653 205 V 3.268079 4.978515 206 V 3.282914 5.119165 207 V 3.328662 5.046067 208 V 3.368441 5.104193 209 V 3.403053 5.063365 210 V 3.430706 5.111949 211 V 3.469685 5.225727 212 V 3.554873 5.221721 213 V 3.590056 5.659683 214 V 3.747326 5.676249 215 V 4.047181 10.852132 216 V 4.190482 10.084356 217 V 4.212756 10.613881 218 V 4.362984 10.265251 219 V 4.414185 9.963531 220 V 4.502217 9.964549 221 V 4.534523 10.262145 222 V 4.584418 10.271841 223 V 4.659664 10.243274 224 V 4.823846 10.618572 225 V 5.047398 11.530550 Total kinetic energy from orbitals= 4.958050690828D+02 Exact polarizability: 123.981 -0.344 96.934 4.900 -0.218 87.096 Approx polarizability: 215.065 -2.025 178.952 2.547 0.523 129.400 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 --- -578.9738 -0.0007 0.0006 0.0010 13.0447 33.9683 Low frequencies --- 38.2008 78.2742 118.3012 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 20.9219579 5.0693144 7.3480881 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 -- -578.9738 78.2335 118.2393 Red. masses -- 7.2750 4.7975 5.0306 Frc consts -- 1.4368 0.0173 0.0414 IR Inten -- 2.9320 0.1755 0.0132 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.03 0.11 -0.04 -0.04 0.01 -0.09 0.06 2 6 0.33 0.08 -0.13 0.31 0.10 -0.11 0.01 -0.01 0.13 3 6 0.35 -0.09 -0.14 -0.28 0.10 0.11 -0.01 0.00 -0.12 4 6 0.01 -0.06 -0.04 -0.11 -0.04 0.04 0.00 -0.09 -0.07 5 1 -0.19 -0.01 0.17 0.21 -0.10 -0.08 0.02 -0.17 0.10 6 6 -0.28 -0.12 0.19 -0.10 -0.01 0.03 0.01 0.09 -0.10 7 1 0.21 0.16 -0.16 0.00 0.06 -0.05 -0.12 0.19 -0.14 8 6 -0.29 0.12 0.21 0.09 -0.01 -0.03 -0.01 0.08 0.11 9 1 0.19 -0.16 -0.14 0.00 0.05 0.04 0.12 0.18 0.15 10 1 0.12 -0.05 -0.03 -0.38 0.11 0.09 -0.07 0.01 -0.19 11 1 0.14 0.05 -0.03 0.43 0.10 -0.11 0.05 -0.01 0.21 12 6 0.00 0.00 0.01 -0.05 0.09 0.04 -0.06 0.13 -0.04 13 1 -0.04 -0.02 0.13 -0.02 0.15 -0.10 -0.09 0.21 -0.02 14 1 -0.10 0.03 -0.11 0.05 0.00 0.18 -0.12 0.15 -0.12 15 6 0.00 0.00 0.02 0.06 0.09 -0.03 0.04 0.13 0.07 16 1 -0.04 0.01 0.13 0.04 0.14 0.12 0.07 0.20 0.06 17 1 -0.11 -0.01 -0.09 -0.05 0.01 -0.18 0.09 0.14 0.13 18 6 -0.04 0.00 -0.02 -0.01 -0.11 0.00 -0.01 -0.16 0.00 19 1 -0.02 0.00 -0.01 -0.01 -0.05 0.00 -0.03 -0.41 -0.02 20 8 -0.03 -0.01 -0.02 0.07 -0.07 -0.02 -0.05 -0.05 0.25 21 8 -0.03 0.02 -0.03 -0.09 -0.07 0.02 0.07 -0.03 -0.28 22 1 -0.04 0.00 -0.03 -0.01 -0.18 -0.01 0.00 -0.09 0.03 23 1 -0.19 0.01 0.17 -0.20 -0.09 0.07 -0.01 -0.16 -0.13 4 5 6 A A A Frequencies -- 145.9426 174.5989 198.0266 Red. masses -- 2.7355 3.2404 1.8040 Frc consts -- 0.0343 0.0582 0.0417 IR Inten -- 10.9255 0.0780 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.05 0.00 0.07 0.01 -0.02 -0.02 2 6 -0.01 0.00 -0.03 0.03 0.00 -0.04 0.02 -0.01 -0.02 3 6 -0.01 0.00 -0.05 0.04 0.00 -0.06 -0.01 -0.01 0.00 4 6 -0.04 0.00 -0.02 -0.04 0.00 0.05 -0.03 -0.02 0.04 5 1 -0.07 -0.01 0.03 -0.15 0.00 0.14 0.04 -0.01 -0.05 6 6 0.00 0.01 0.01 0.02 0.01 -0.08 0.01 0.00 0.00 7 1 0.05 0.01 -0.01 0.07 -0.01 -0.09 0.02 0.00 -0.01 8 6 0.00 0.00 0.02 0.01 0.00 -0.07 0.00 0.00 -0.02 9 1 0.06 0.00 0.00 0.08 0.02 -0.07 0.01 0.00 -0.02 10 1 -0.02 0.00 -0.05 0.05 0.00 -0.07 -0.03 0.00 -0.01 11 1 -0.02 0.00 -0.03 0.02 0.00 -0.05 0.05 0.00 -0.01 12 6 0.06 0.01 -0.06 0.14 0.00 -0.08 0.19 0.01 -0.05 13 1 0.07 0.01 -0.11 0.13 0.06 -0.11 0.35 -0.15 -0.33 14 1 0.09 0.00 -0.03 0.15 -0.05 -0.04 0.46 0.19 0.14 15 6 0.08 0.01 -0.06 0.22 0.00 -0.09 -0.14 0.01 0.03 16 1 0.12 0.03 -0.16 0.27 0.02 -0.25 -0.29 -0.17 0.27 17 1 0.16 -0.02 0.00 0.35 -0.04 0.02 -0.39 0.20 -0.12 18 6 0.16 0.00 -0.11 -0.20 -0.01 0.17 -0.02 0.01 0.02 19 1 0.64 -0.01 0.00 -0.42 0.00 0.12 -0.02 -0.03 0.01 20 8 -0.11 0.01 0.16 -0.06 -0.01 0.04 -0.06 0.01 0.05 21 8 -0.11 -0.02 0.14 -0.08 0.00 0.05 0.03 0.01 -0.02 22 1 0.12 0.02 -0.58 -0.18 -0.03 0.40 -0.02 0.05 0.02 23 1 -0.06 0.00 0.00 -0.12 0.00 0.10 -0.08 -0.01 0.08 7 8 9 A A A Frequencies -- 268.8640 297.6549 382.5015 Red. masses -- 6.4541 4.1704 3.1769 Frc consts -- 0.2749 0.2177 0.2739 IR Inten -- 0.5167 0.5949 0.9630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 -0.02 0.24 0.01 -0.10 0.00 0.00 -0.12 2 6 0.05 0.10 -0.09 0.03 -0.01 0.10 -0.13 -0.01 0.02 3 6 -0.05 0.09 0.07 0.03 0.02 0.11 -0.13 0.01 0.03 4 6 -0.05 0.13 0.06 0.23 0.02 -0.09 0.00 0.00 -0.12 5 1 -0.04 0.16 -0.01 0.47 0.02 -0.28 0.09 -0.02 -0.17 6 6 0.12 -0.25 0.02 -0.06 -0.01 -0.08 -0.11 -0.01 0.18 7 1 0.22 -0.31 0.02 -0.10 -0.06 -0.03 -0.18 0.01 0.18 8 6 -0.10 -0.25 -0.02 -0.08 -0.03 -0.08 -0.10 0.00 0.17 9 1 -0.18 -0.31 -0.05 -0.14 0.01 -0.03 -0.16 -0.04 0.16 10 1 0.05 0.07 0.04 0.07 0.01 0.12 -0.20 0.02 0.06 11 1 -0.03 0.10 -0.08 0.03 -0.01 0.11 -0.20 -0.02 0.06 12 6 -0.06 0.06 0.04 0.04 0.00 0.09 0.12 0.00 -0.04 13 1 -0.10 0.11 0.09 0.04 0.00 0.08 0.21 0.01 -0.29 14 1 -0.11 -0.03 0.04 0.05 0.00 0.10 0.32 -0.01 0.17 15 6 0.05 0.06 -0.06 0.04 0.00 0.09 0.12 0.00 -0.05 16 1 0.09 0.11 -0.10 0.05 0.00 0.06 0.19 0.00 -0.29 17 1 0.09 -0.03 -0.07 0.07 -0.02 0.10 0.32 -0.01 0.14 18 6 0.01 0.05 0.01 -0.12 0.01 -0.05 0.02 0.00 0.02 19 1 0.00 -0.06 0.00 -0.03 0.00 -0.03 -0.07 0.00 0.00 20 8 -0.27 -0.05 0.07 -0.19 0.01 0.02 0.06 -0.01 -0.04 21 8 0.31 -0.05 -0.08 -0.13 -0.01 0.00 0.07 0.02 -0.04 22 1 0.02 0.33 0.03 -0.12 0.04 -0.12 0.02 0.00 0.11 23 1 -0.08 0.15 0.10 0.46 0.01 -0.27 0.10 0.02 -0.17 10 11 12 A A A Frequencies -- 496.6876 550.3049 593.1740 Red. masses -- 4.9541 3.9142 4.2729 Frc consts -- 0.7201 0.6984 0.8858 IR Inten -- 4.6547 2.7342 0.1704 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.06 -0.21 0.23 0.13 -0.02 0.10 -0.07 -0.05 2 6 -0.10 -0.04 -0.01 0.01 0.01 0.14 -0.09 -0.20 -0.03 3 6 0.09 -0.05 0.01 -0.01 0.03 -0.14 0.10 0.13 0.00 4 6 -0.12 -0.06 0.19 -0.22 0.14 0.04 0.05 -0.05 0.24 5 1 0.25 0.02 -0.36 0.46 0.04 -0.14 0.15 0.15 -0.23 6 6 0.20 0.01 -0.18 0.02 0.01 0.02 -0.18 0.00 0.19 7 1 0.20 0.01 -0.17 -0.11 -0.07 0.11 -0.32 -0.06 0.27 8 6 -0.20 0.00 0.17 -0.02 0.01 -0.02 0.12 -0.01 -0.10 9 1 -0.18 0.00 0.17 0.09 -0.06 -0.10 0.11 -0.06 -0.13 10 1 -0.04 -0.04 -0.07 0.02 0.04 0.08 0.01 0.14 -0.08 11 1 0.02 -0.04 0.08 -0.02 0.04 -0.09 0.05 -0.19 -0.03 12 6 0.02 0.14 0.08 -0.03 -0.12 -0.17 -0.01 0.09 -0.07 13 1 0.01 0.11 0.15 -0.08 -0.06 -0.12 -0.10 0.03 0.23 14 1 -0.05 0.13 0.01 -0.09 -0.07 -0.25 -0.21 -0.02 -0.22 15 6 -0.02 0.14 -0.07 0.03 -0.13 0.14 -0.04 0.04 -0.15 16 1 0.01 0.14 -0.17 0.06 -0.09 0.11 0.00 0.10 -0.20 17 1 0.09 0.11 0.02 0.08 -0.07 0.23 0.07 0.09 -0.01 18 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 19 1 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 -0.01 -0.01 20 8 0.07 -0.04 -0.07 0.01 -0.01 0.01 -0.04 0.03 0.04 21 8 -0.06 -0.04 0.07 0.00 -0.01 -0.01 0.02 0.03 -0.05 22 1 0.00 -0.04 0.00 0.00 -0.03 0.00 -0.01 -0.01 -0.01 23 1 -0.25 0.02 0.36 -0.47 0.05 0.15 -0.10 -0.09 0.32 13 14 15 A A A Frequencies -- 602.7820 725.0143 749.7041 Red. masses -- 4.7733 1.3282 5.9311 Frc consts -- 1.0219 0.4113 1.9641 IR Inten -- 0.2541 30.8374 1.4753 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.24 -0.05 -0.02 0.05 0.03 0.01 -0.04 2 6 0.07 -0.21 -0.01 0.02 0.05 -0.01 0.00 -0.01 0.00 3 6 -0.06 0.26 0.00 0.02 -0.06 -0.02 0.00 0.00 0.00 4 6 0.13 0.06 0.01 -0.05 0.01 0.05 0.03 0.00 -0.04 5 1 -0.07 0.13 0.28 0.34 0.03 -0.28 -0.27 -0.05 0.23 6 6 0.09 0.02 -0.06 0.01 0.03 0.03 0.09 -0.04 0.08 7 1 0.05 0.06 -0.07 -0.25 -0.06 0.17 -0.11 0.23 -0.05 8 6 -0.17 -0.01 0.18 0.00 -0.03 0.04 0.09 0.03 0.09 9 1 -0.29 0.01 0.24 -0.20 0.03 0.13 -0.10 -0.22 -0.06 10 1 0.04 0.24 -0.03 0.34 -0.10 -0.20 -0.16 0.03 0.10 11 1 -0.04 -0.21 -0.07 0.40 0.11 -0.24 -0.20 -0.04 0.12 12 6 -0.04 0.01 -0.17 0.00 0.00 -0.03 0.01 -0.01 0.01 13 1 -0.01 -0.08 -0.17 -0.01 0.02 -0.01 -0.01 0.03 0.03 14 1 0.03 -0.09 -0.05 -0.02 -0.01 -0.05 -0.01 -0.02 -0.01 15 6 -0.03 -0.07 -0.13 0.00 0.00 -0.02 0.01 0.01 0.01 16 1 -0.10 -0.03 0.19 -0.01 -0.02 -0.02 -0.01 -0.03 0.04 17 1 -0.21 0.09 -0.23 -0.02 0.02 -0.03 -0.02 0.02 -0.02 18 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.12 0.01 -0.14 19 1 -0.01 0.01 -0.01 -0.04 0.00 -0.02 -0.30 0.01 -0.21 20 8 0.02 -0.03 -0.05 0.00 0.04 0.00 0.00 0.37 0.02 21 8 -0.03 -0.03 0.03 -0.01 -0.04 -0.01 0.00 -0.37 -0.01 22 1 -0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.14 0.01 -0.07 23 1 0.15 -0.19 -0.20 0.36 -0.04 -0.30 -0.28 0.06 0.24 16 17 18 A A A Frequencies -- 799.5511 815.1763 837.5400 Red. masses -- 1.2556 2.3053 1.7945 Frc consts -- 0.4729 0.9026 0.7417 IR Inten -- 3.8371 1.3580 0.0642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.09 -0.04 0.00 -0.05 -0.01 -0.04 2 6 -0.01 -0.05 0.00 -0.03 0.05 0.01 -0.03 -0.06 -0.04 3 6 0.00 0.05 -0.01 0.03 0.10 -0.02 -0.02 0.06 -0.03 4 6 -0.04 0.00 0.03 0.08 -0.05 -0.02 -0.05 0.01 -0.03 5 1 0.21 0.09 -0.22 0.09 0.02 -0.18 0.03 0.02 -0.12 6 6 -0.04 -0.05 -0.01 0.08 0.10 0.04 -0.01 0.00 0.00 7 1 0.44 0.27 -0.37 -0.05 0.03 0.13 0.10 0.09 -0.09 8 6 0.02 0.01 0.00 -0.08 0.12 -0.04 0.00 -0.01 0.01 9 1 0.25 -0.15 -0.19 0.16 -0.01 -0.21 0.05 -0.05 -0.04 10 1 0.05 0.04 -0.07 -0.44 0.16 0.20 -0.03 0.06 -0.16 11 1 0.00 -0.05 -0.06 0.50 0.12 -0.29 -0.04 -0.05 -0.16 12 6 -0.03 0.03 0.03 0.02 0.00 -0.01 0.10 0.10 0.07 13 1 0.09 -0.10 -0.15 0.02 -0.07 0.08 -0.12 0.39 0.36 14 1 0.15 0.15 0.16 -0.01 0.03 -0.06 -0.24 -0.20 -0.13 15 6 -0.03 -0.03 0.04 -0.04 -0.04 0.05 0.10 -0.11 0.07 16 1 0.09 0.12 -0.15 0.04 -0.01 -0.16 -0.11 -0.41 0.33 17 1 0.16 -0.16 0.17 0.12 -0.10 0.18 -0.23 0.21 -0.09 18 6 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 19 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.02 0.03 0.01 -0.06 -0.07 -0.05 0.00 0.00 0.00 21 8 0.01 -0.02 0.00 0.07 -0.09 0.05 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.07 0.00 0.00 0.00 -0.01 23 1 0.20 -0.09 -0.23 -0.13 -0.02 0.16 0.04 -0.02 -0.12 19 20 21 A A A Frequencies -- 848.4066 860.4419 887.5437 Red. masses -- 1.6305 1.8963 1.9721 Frc consts -- 0.6915 0.8272 0.9153 IR Inten -- 6.2101 5.7447 25.4013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.06 0.02 0.02 0.03 0.02 -0.04 2 6 -0.02 0.07 0.06 0.01 -0.01 0.00 0.00 -0.06 -0.03 3 6 -0.01 -0.04 0.05 -0.01 -0.03 0.01 0.00 -0.06 0.01 4 6 0.02 -0.02 0.05 -0.09 0.01 0.02 -0.01 0.03 0.02 5 1 0.25 0.00 -0.18 -0.01 -0.05 0.11 -0.18 0.05 0.10 6 6 -0.04 -0.02 0.00 0.07 0.08 0.07 -0.05 0.10 0.05 7 1 0.34 0.25 -0.30 -0.07 -0.04 0.20 0.25 0.33 -0.19 8 6 0.01 0.01 0.01 -0.08 0.12 -0.07 0.06 0.07 -0.02 9 1 0.04 -0.02 -0.01 0.33 -0.15 -0.40 -0.44 0.38 0.34 10 1 -0.27 -0.01 0.30 0.09 -0.04 -0.04 0.29 -0.10 -0.13 11 1 -0.09 0.05 0.20 -0.39 -0.07 0.27 -0.11 -0.07 -0.03 12 6 0.03 -0.09 -0.13 -0.01 -0.01 0.06 -0.03 0.03 -0.03 13 1 -0.13 0.08 0.12 0.01 -0.01 0.01 -0.01 0.07 -0.12 14 1 -0.19 -0.24 -0.28 0.02 -0.08 0.13 0.02 0.10 -0.02 15 6 0.02 0.08 -0.05 0.03 0.03 -0.10 0.02 0.00 0.05 16 1 -0.10 -0.08 0.08 -0.06 -0.05 0.06 0.04 0.08 0.09 17 1 -0.13 0.27 -0.10 -0.11 0.04 -0.22 0.03 0.02 0.07 18 6 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.07 -0.01 19 1 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 20 8 -0.01 0.00 -0.01 -0.03 -0.02 -0.02 -0.09 -0.06 -0.07 21 8 0.02 -0.01 0.01 0.04 -0.04 0.02 0.08 -0.05 0.06 22 1 0.01 0.04 0.01 0.00 -0.03 0.00 0.00 0.15 0.00 23 1 0.18 0.03 -0.03 0.31 -0.09 -0.36 0.02 0.07 0.03 22 23 24 A A A Frequencies -- 922.7642 947.6541 963.1313 Red. masses -- 2.0929 2.9268 1.6127 Frc consts -- 1.0500 1.5486 0.8814 IR Inten -- 4.6681 44.0129 11.9405 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.04 0.01 0.01 -0.03 -0.05 0.04 0.12 2 6 -0.02 0.11 0.09 0.02 -0.03 -0.04 0.02 -0.08 -0.03 3 6 0.02 0.11 -0.08 0.00 -0.02 0.01 0.00 -0.08 0.00 4 6 -0.04 -0.03 -0.04 -0.03 0.00 0.05 0.03 0.03 -0.10 5 1 0.18 -0.24 0.07 -0.18 0.06 0.08 0.57 0.14 -0.41 6 6 -0.05 0.01 -0.01 -0.04 0.00 -0.04 -0.01 0.00 0.00 7 1 0.05 0.19 -0.16 -0.42 0.08 0.01 -0.10 -0.03 0.05 8 6 0.06 -0.01 0.02 0.03 0.02 0.01 0.00 0.03 -0.02 9 1 -0.10 0.17 0.21 0.37 0.21 0.07 0.05 0.10 0.03 10 1 0.15 0.09 -0.27 -0.18 0.00 0.12 -0.03 -0.08 0.04 11 1 -0.01 0.10 0.20 -0.09 -0.04 -0.02 -0.25 -0.11 0.04 12 6 0.04 -0.04 0.11 0.00 0.01 -0.03 -0.02 0.04 0.05 13 1 0.06 -0.22 0.26 -0.01 0.05 -0.05 0.02 0.06 -0.08 14 1 0.02 -0.18 0.16 0.00 0.09 -0.06 0.04 0.09 0.09 15 6 -0.04 -0.03 -0.12 0.00 0.00 0.05 0.02 0.02 -0.04 16 1 -0.08 -0.21 -0.27 0.03 0.07 0.05 -0.01 0.04 0.09 17 1 -0.04 -0.17 -0.18 0.01 0.01 0.06 -0.05 0.03 -0.11 18 6 0.00 0.06 0.00 0.01 0.30 0.02 0.00 0.03 0.01 19 1 0.00 0.07 0.00 0.01 0.13 0.02 0.01 0.02 0.01 20 8 -0.02 -0.05 -0.01 0.03 -0.14 0.03 0.00 -0.02 0.00 21 8 0.02 -0.04 0.01 -0.03 -0.15 -0.04 0.01 -0.03 0.00 22 1 0.00 0.17 0.01 0.01 0.46 0.02 0.00 0.06 0.00 23 1 -0.26 -0.20 -0.02 0.29 0.01 -0.18 -0.41 0.10 0.30 25 26 27 A A A Frequencies -- 965.1004 1002.2999 1017.2851 Red. masses -- 1.4159 3.7300 2.4165 Frc consts -- 0.7770 2.2078 1.4734 IR Inten -- 2.7356 23.2836 9.8639 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.01 0.03 0.13 0.10 0.08 2 6 -0.04 -0.05 0.05 0.03 0.09 -0.06 -0.07 0.06 0.04 3 6 -0.04 -0.04 0.05 0.00 -0.03 -0.04 -0.02 -0.16 -0.02 4 6 0.01 0.04 -0.06 0.05 -0.05 0.06 0.05 -0.04 0.03 5 1 -0.12 -0.04 0.13 0.12 0.02 -0.06 -0.06 0.01 0.30 6 6 0.02 0.05 0.05 0.17 0.07 0.13 -0.05 0.01 -0.01 7 1 0.07 0.30 -0.13 0.02 0.26 0.07 0.02 0.13 -0.11 8 6 0.00 -0.04 0.03 0.15 -0.08 0.15 -0.02 -0.03 -0.02 9 1 0.26 -0.32 -0.25 0.14 -0.33 -0.02 -0.05 -0.10 -0.08 10 1 0.41 -0.10 -0.08 -0.25 -0.01 -0.12 -0.47 -0.11 -0.04 11 1 0.48 0.02 -0.18 -0.48 0.04 0.06 0.10 0.14 -0.40 12 6 -0.01 -0.02 0.01 -0.01 0.05 -0.02 -0.02 0.14 0.01 13 1 -0.01 0.03 -0.04 0.01 0.04 -0.06 0.00 0.27 -0.15 14 1 0.01 -0.11 0.06 0.01 0.18 -0.06 -0.02 0.18 -0.02 15 6 0.02 0.05 -0.04 -0.01 -0.07 0.02 -0.03 -0.10 -0.09 16 1 -0.03 0.01 0.06 0.03 -0.04 -0.06 -0.06 -0.25 -0.20 17 1 -0.04 0.18 -0.03 0.03 -0.22 0.00 -0.05 -0.13 -0.12 18 6 -0.01 0.04 -0.01 -0.17 0.01 -0.18 0.06 -0.01 0.07 19 1 -0.02 0.01 -0.02 -0.18 0.01 -0.18 0.05 0.00 0.06 20 8 -0.01 -0.04 -0.01 -0.05 -0.12 -0.02 0.00 0.03 -0.01 21 8 -0.03 0.01 -0.02 -0.06 0.12 -0.02 0.00 -0.02 -0.01 22 1 -0.01 0.04 0.00 -0.17 0.01 -0.18 0.06 -0.02 0.07 23 1 -0.21 0.11 0.16 0.07 -0.01 0.08 0.08 -0.04 0.03 28 29 30 A A A Frequencies -- 1020.3382 1046.8747 1061.3403 Red. masses -- 1.9413 2.0044 2.1352 Frc consts -- 1.1908 1.2943 1.4171 IR Inten -- 9.8038 7.3337 76.9079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.03 0.01 0.06 -0.02 -0.03 -0.01 2 6 0.02 0.12 -0.02 0.07 -0.04 -0.06 0.01 -0.03 -0.04 3 6 -0.06 0.04 0.05 -0.06 -0.04 0.04 0.06 0.02 -0.08 4 6 0.10 -0.08 0.06 -0.03 0.03 -0.06 -0.02 0.04 0.00 5 1 0.07 0.01 -0.14 0.02 -0.01 0.08 0.03 -0.03 -0.05 6 6 -0.01 0.04 -0.02 0.03 0.03 0.02 0.01 0.10 0.01 7 1 -0.10 0.12 -0.04 0.00 0.09 -0.01 -0.31 0.41 -0.11 8 6 -0.07 -0.01 -0.03 -0.02 -0.02 -0.02 0.04 -0.11 0.02 9 1 0.04 -0.17 -0.18 -0.11 -0.08 -0.04 -0.31 -0.41 -0.11 10 1 0.50 -0.05 -0.42 0.10 -0.06 -0.01 -0.31 0.08 0.18 11 1 -0.39 0.06 0.20 -0.15 -0.07 0.04 -0.08 -0.05 0.06 12 6 -0.03 0.01 -0.08 0.17 0.01 0.00 -0.02 -0.05 0.05 13 1 -0.04 0.09 -0.13 -0.03 0.09 0.45 0.04 -0.20 0.05 14 1 -0.02 0.00 -0.06 -0.23 -0.01 -0.40 0.05 0.10 0.04 15 6 0.01 -0.07 0.05 -0.16 0.03 0.01 0.04 0.05 0.03 16 1 0.02 -0.11 -0.03 0.03 0.16 -0.41 0.03 0.15 0.20 17 1 -0.01 -0.09 0.02 0.25 -0.07 0.37 -0.04 -0.07 -0.11 18 6 0.07 0.02 0.08 0.02 0.00 0.03 0.12 -0.02 0.14 19 1 0.06 -0.02 0.07 0.02 -0.05 0.02 0.10 0.01 0.13 20 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.07 0.02 -0.06 21 8 -0.02 -0.04 -0.02 -0.02 -0.01 -0.02 -0.05 -0.01 -0.05 22 1 0.07 0.01 0.08 0.02 -0.02 0.02 0.11 -0.01 0.09 23 1 -0.11 0.02 0.30 -0.02 0.01 -0.08 0.06 0.03 -0.07 31 32 33 A A A Frequencies -- 1111.8165 1112.7446 1152.5732 Red. masses -- 2.3106 1.9687 1.5067 Frc consts -- 1.6828 1.4362 1.1793 IR Inten -- 3.2272 3.7062 10.9060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.05 -0.08 -0.03 0.00 0.01 0.00 2 6 0.04 -0.02 0.04 0.03 -0.01 0.06 0.00 0.00 0.00 3 6 0.02 0.00 0.06 0.05 0.02 0.04 0.00 0.00 0.01 4 6 -0.04 0.07 -0.03 -0.04 0.08 -0.02 0.00 -0.01 0.00 5 1 0.07 -0.31 0.06 0.10 -0.40 0.05 -0.02 0.05 -0.01 6 6 -0.08 0.01 -0.14 0.06 -0.01 0.10 0.03 -0.02 0.02 7 1 -0.39 -0.10 0.02 0.26 0.09 -0.02 0.04 -0.02 0.02 8 6 0.08 0.01 0.14 -0.05 -0.01 -0.10 0.02 0.01 0.01 9 1 0.44 -0.14 -0.06 -0.33 0.08 0.04 0.02 0.02 0.02 10 1 0.14 0.00 0.26 0.05 0.04 0.33 0.03 0.00 0.04 11 1 0.07 -0.05 0.25 0.11 -0.04 0.28 0.02 0.00 0.02 12 6 0.01 0.08 -0.04 -0.02 0.09 -0.03 -0.01 0.01 0.00 13 1 -0.01 0.15 -0.05 0.01 0.08 -0.10 -0.01 0.06 -0.03 14 1 -0.03 0.16 -0.11 0.00 0.24 -0.07 0.01 -0.04 0.04 15 6 -0.03 -0.07 -0.03 0.00 -0.08 -0.05 0.00 0.00 0.00 16 1 -0.01 -0.09 -0.13 -0.01 -0.12 -0.05 -0.02 -0.05 -0.03 17 1 0.00 -0.17 -0.04 -0.04 -0.22 -0.15 0.01 0.05 0.04 18 6 0.00 -0.08 0.01 0.00 0.05 0.00 -0.12 0.00 0.14 19 1 0.02 0.14 0.02 -0.01 -0.10 -0.01 0.59 -0.01 0.31 20 8 -0.07 0.03 -0.07 0.04 -0.02 0.04 0.02 0.01 -0.05 21 8 0.06 0.02 0.06 -0.05 -0.01 -0.05 0.02 -0.01 -0.06 22 1 0.00 0.11 0.00 0.00 -0.08 -0.01 -0.23 0.01 -0.66 23 1 0.09 0.30 0.05 0.12 0.37 0.08 -0.03 -0.06 -0.02 34 35 36 A A A Frequencies -- 1165.8392 1174.5984 1200.5235 Red. masses -- 1.2127 1.1340 1.8100 Frc consts -- 0.9711 0.9218 1.5370 IR Inten -- 0.5766 41.5040 215.7791 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 -0.01 0.03 -0.01 0.00 -0.01 0.00 2 6 -0.05 0.04 -0.05 0.03 0.00 0.01 0.02 -0.01 0.00 3 6 0.05 0.03 0.06 0.02 -0.01 0.00 0.02 0.01 0.00 4 6 -0.02 -0.04 -0.02 -0.01 -0.02 -0.01 -0.01 0.01 0.00 5 1 0.13 -0.30 0.11 -0.18 0.44 -0.16 0.11 -0.25 0.08 6 6 0.00 0.00 0.00 0.03 0.00 0.02 0.06 -0.05 0.05 7 1 -0.01 0.01 0.00 -0.01 -0.01 0.03 0.27 -0.26 0.13 8 6 0.01 0.00 0.00 0.03 0.00 0.01 0.06 0.05 0.05 9 1 -0.01 0.00 0.00 -0.04 0.01 0.03 0.22 0.22 0.14 10 1 0.30 0.03 0.49 0.12 0.00 0.30 -0.09 0.01 -0.16 11 1 -0.27 0.07 -0.43 0.19 -0.04 0.38 -0.10 0.00 -0.17 12 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.03 0.01 -0.01 13 1 -0.01 0.08 -0.06 -0.04 0.28 -0.18 -0.02 0.05 -0.06 14 1 0.00 0.11 -0.04 0.01 -0.04 0.06 0.07 -0.33 0.25 15 6 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.03 0.00 -0.01 16 1 0.01 0.04 0.04 -0.06 -0.27 -0.20 -0.03 -0.07 -0.07 17 1 0.00 0.11 0.05 0.01 0.01 0.04 0.09 0.34 0.28 18 6 0.01 0.00 0.00 0.04 0.00 0.01 0.09 0.00 0.06 19 1 -0.02 0.02 -0.01 -0.08 -0.01 -0.03 -0.08 -0.05 0.00 20 8 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.09 0.02 -0.07 21 8 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.10 -0.01 -0.08 22 1 0.01 -0.01 0.02 0.05 -0.01 0.09 0.10 0.03 0.14 23 1 -0.20 -0.39 -0.17 -0.18 -0.36 -0.15 0.12 0.23 0.09 37 38 39 A A A Frequencies -- 1205.5743 1229.8123 1286.3913 Red. masses -- 1.0610 1.2847 1.1623 Frc consts -- 0.9086 1.1448 1.1332 IR Inten -- 0.3791 45.3885 2.6685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.01 2 6 0.00 0.00 0.00 -0.04 0.01 0.02 -0.03 -0.01 -0.02 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.01 0.01 -0.04 4 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 0.02 0.02 5 1 0.00 0.00 0.00 -0.06 0.14 -0.04 0.05 -0.08 0.03 6 6 0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.01 7 1 -0.02 0.04 -0.02 0.26 -0.20 0.09 0.04 -0.01 0.01 8 6 0.00 0.00 0.00 0.02 0.02 0.04 -0.01 -0.01 0.00 9 1 0.04 0.05 0.03 0.25 0.17 0.09 0.07 0.05 0.02 10 1 -0.01 0.00 -0.02 0.10 -0.03 -0.02 0.02 0.01 0.06 11 1 0.00 0.00 0.01 0.09 0.02 0.00 0.00 0.00 -0.05 12 6 0.00 0.00 0.00 0.04 0.00 -0.01 0.05 -0.03 0.00 13 1 -0.01 0.02 0.00 0.04 -0.22 0.21 -0.08 0.52 -0.22 14 1 0.01 -0.02 0.01 -0.07 0.37 -0.30 0.00 -0.44 0.15 15 6 0.00 0.00 0.00 0.04 -0.01 -0.01 -0.05 0.04 0.04 16 1 0.00 0.01 -0.01 0.07 0.23 0.23 0.05 0.28 0.05 17 1 0.00 0.00 0.01 -0.10 -0.37 -0.33 -0.06 -0.52 -0.26 18 6 0.00 0.03 0.00 0.03 0.00 0.03 0.00 0.00 0.00 19 1 -0.01 0.70 0.03 0.01 0.00 0.02 0.00 -0.02 0.00 20 8 -0.03 -0.02 0.02 -0.04 0.02 -0.04 0.00 0.00 0.00 21 8 0.02 -0.02 -0.02 -0.04 -0.01 -0.04 0.00 0.00 0.00 22 1 0.00 -0.70 -0.02 0.03 -0.01 0.05 0.00 0.02 -0.01 23 1 0.01 0.01 0.00 -0.06 -0.12 -0.04 0.02 0.03 0.03 40 41 42 A A A Frequencies -- 1299.6762 1303.4718 1358.2229 Red. masses -- 1.7608 1.2636 1.3247 Frc consts -- 1.7524 1.2649 1.4398 IR Inten -- 4.1388 0.0943 0.9085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 0.00 0.00 0.00 -0.02 0.03 -0.02 2 6 0.03 0.01 0.10 0.01 0.00 0.01 -0.02 0.02 -0.02 3 6 0.05 -0.02 0.09 0.00 0.00 0.01 0.02 0.01 0.03 4 6 -0.04 -0.05 -0.04 0.00 0.00 0.00 0.02 0.03 0.02 5 1 -0.07 0.14 -0.08 -0.02 0.02 -0.01 0.10 -0.23 0.07 6 6 0.02 -0.02 -0.01 0.06 -0.06 0.04 0.00 0.00 0.00 7 1 -0.14 0.07 -0.03 -0.39 0.47 -0.20 0.00 0.01 -0.01 8 6 0.03 0.02 -0.01 -0.05 -0.06 -0.04 0.00 0.00 0.00 9 1 -0.21 -0.12 -0.07 0.41 0.45 0.24 0.00 0.00 0.01 10 1 -0.06 -0.01 -0.03 -0.01 0.00 0.01 -0.16 0.02 -0.27 11 1 -0.05 0.02 -0.05 0.00 0.01 -0.01 0.16 0.00 0.27 12 6 0.02 0.11 -0.08 0.00 0.01 0.00 0.02 -0.08 0.06 13 1 0.03 -0.18 0.21 0.01 -0.03 0.01 -0.04 0.37 -0.26 14 1 0.06 -0.46 0.24 -0.01 -0.01 0.00 -0.07 0.26 -0.19 15 6 -0.03 -0.09 -0.06 0.00 -0.01 -0.01 -0.02 -0.08 -0.07 16 1 0.11 0.52 0.36 0.00 0.02 0.03 0.06 0.35 0.29 17 1 0.04 -0.05 0.05 0.02 0.02 0.02 0.08 0.25 0.20 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.02 0.00 0.00 -0.29 -0.01 0.00 0.02 0.00 20 8 0.00 -0.01 0.01 -0.02 0.04 -0.03 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.03 0.03 0.00 0.00 0.00 22 1 0.01 0.03 0.03 0.00 -0.23 -0.01 0.00 0.03 0.00 23 1 -0.10 -0.14 -0.08 0.01 0.00 0.00 -0.11 -0.22 -0.09 43 44 45 A A A Frequencies -- 1389.8379 1416.2702 1454.4317 Red. masses -- 1.5921 2.2276 1.3363 Frc consts -- 1.8119 2.6325 1.6654 IR Inten -- 2.9626 75.5007 3.9551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 2 6 -0.05 -0.03 -0.10 0.00 0.04 -0.05 0.01 -0.01 0.01 3 6 0.04 -0.04 0.10 -0.01 -0.04 -0.06 0.01 0.00 0.02 4 6 0.02 0.06 0.00 0.02 0.04 0.02 -0.01 0.00 0.00 5 1 0.19 -0.39 0.14 -0.03 0.03 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 -0.06 0.19 0.00 0.05 -0.03 0.03 7 1 -0.02 0.00 0.01 0.40 -0.21 0.18 -0.10 0.14 -0.04 8 6 0.00 0.00 0.00 -0.07 -0.19 -0.01 -0.04 -0.03 -0.03 9 1 0.02 0.00 -0.01 0.42 0.18 0.19 0.10 0.13 0.06 10 1 -0.22 -0.03 -0.33 0.01 -0.03 0.27 -0.03 0.01 -0.05 11 1 0.21 -0.07 0.31 0.03 0.00 0.25 -0.02 0.00 -0.04 12 6 -0.02 0.04 -0.09 -0.01 0.07 0.00 0.00 0.00 0.00 13 1 -0.01 -0.21 0.13 0.04 -0.18 0.11 0.01 -0.02 -0.02 14 1 0.06 -0.15 0.09 0.02 -0.23 0.17 -0.02 0.00 -0.02 15 6 0.03 0.04 0.09 -0.01 -0.07 -0.01 0.00 0.01 0.00 16 1 -0.01 -0.21 -0.16 0.05 0.17 0.12 -0.02 -0.06 -0.03 17 1 -0.07 -0.16 -0.12 0.04 0.21 0.18 0.01 -0.04 -0.01 18 6 0.00 0.01 0.00 -0.02 -0.01 -0.02 0.00 -0.12 0.00 19 1 0.00 -0.04 0.00 0.02 0.06 0.00 0.00 0.70 0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 0.03 0.02 0.03 21 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 22 1 0.00 -0.04 0.00 -0.02 0.05 0.00 0.00 0.64 0.03 23 1 -0.22 -0.37 -0.16 -0.05 -0.07 -0.01 -0.01 -0.02 -0.02 46 47 48 A A A Frequencies -- 1462.4484 1502.7637 1522.4785 Red. masses -- 2.0031 1.1162 1.1751 Frc consts -- 2.5241 1.4852 1.6048 IR Inten -- 20.6439 1.4631 2.8334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 0.02 -0.01 0.02 -0.01 0.05 0.00 2 6 0.09 -0.03 0.13 -0.02 0.01 -0.01 0.00 -0.01 0.00 3 6 0.10 0.02 0.13 0.02 0.01 0.01 0.01 0.01 0.00 4 6 -0.05 0.04 -0.05 -0.02 -0.02 -0.02 -0.01 -0.05 -0.01 5 1 -0.14 0.17 -0.13 -0.02 0.08 -0.01 0.04 -0.05 0.03 6 6 -0.02 0.10 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 7 1 0.15 -0.10 0.10 0.00 0.01 0.00 0.03 -0.02 0.02 8 6 -0.01 -0.10 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.01 9 1 0.13 0.05 0.09 0.01 0.01 0.00 0.02 0.02 0.02 10 1 -0.28 0.05 -0.42 -0.02 0.01 -0.03 0.02 0.01 -0.01 11 1 -0.29 0.00 -0.42 0.02 0.01 0.03 0.02 -0.01 0.00 12 6 -0.01 -0.05 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 13 1 -0.02 0.17 -0.21 -0.25 0.26 0.36 -0.24 0.24 0.36 14 1 -0.05 0.10 -0.13 0.35 0.23 0.23 0.35 0.24 0.22 15 6 -0.01 0.05 -0.01 0.01 -0.05 0.04 -0.01 0.04 -0.04 16 1 -0.03 -0.14 -0.21 0.24 0.27 -0.35 -0.24 -0.25 0.36 17 1 -0.06 -0.09 -0.13 -0.35 0.26 -0.20 0.35 -0.27 0.19 18 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 19 1 0.00 -0.09 -0.01 0.00 0.01 0.00 -0.10 0.00 -0.03 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 -0.01 -0.08 -0.01 0.00 0.03 0.00 -0.01 0.00 -0.10 23 1 -0.14 -0.11 -0.13 0.02 0.08 0.02 0.04 0.04 0.03 49 50 51 A A A Frequencies -- 1554.1043 1560.6125 1566.8721 Red. masses -- 3.3791 3.2121 1.0957 Frc consts -- 4.8086 4.6093 1.5849 IR Inten -- 2.1970 1.6826 5.7790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.02 -0.16 0.21 -0.14 0.00 0.00 0.00 2 6 -0.03 -0.05 -0.03 0.13 -0.11 0.15 0.00 0.00 0.00 3 6 0.07 0.10 0.07 -0.11 -0.03 -0.13 0.00 0.00 0.00 4 6 -0.12 -0.30 -0.09 0.12 0.00 0.12 0.00 0.00 0.00 5 1 0.19 -0.12 0.14 0.16 -0.52 0.08 0.00 -0.01 0.00 6 6 0.00 0.09 0.00 0.01 0.03 0.00 0.01 0.00 0.00 7 1 0.04 -0.05 0.10 -0.01 -0.02 0.04 0.00 0.00 0.01 8 6 0.01 -0.09 -0.01 0.00 -0.03 0.00 0.01 0.00 0.00 9 1 0.01 0.04 0.11 0.02 0.01 0.02 0.00 0.00 0.01 10 1 0.10 0.11 0.03 0.17 -0.07 0.25 0.00 0.00 0.00 11 1 0.20 -0.07 0.21 -0.10 -0.11 -0.21 0.00 0.00 0.00 12 6 0.00 -0.01 0.02 0.02 -0.01 0.03 0.00 -0.01 -0.01 13 1 0.14 -0.06 -0.34 -0.03 0.01 0.15 -0.04 0.05 0.05 14 1 -0.24 -0.07 -0.21 0.05 0.07 0.04 0.05 0.03 0.04 15 6 0.01 0.01 0.04 -0.01 0.01 -0.01 0.00 0.01 -0.01 16 1 0.08 0.04 -0.15 0.09 0.04 -0.32 -0.04 -0.05 0.04 17 1 -0.14 0.02 -0.12 -0.19 0.10 -0.16 0.05 -0.03 0.03 18 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.06 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.69 -0.01 0.15 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 1 0.00 0.00 0.02 0.00 0.00 0.01 0.06 -0.03 0.68 23 1 0.28 0.40 0.19 -0.04 -0.34 -0.01 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 3005.2846 3018.3680 3036.8590 Red. masses -- 1.0600 1.0711 1.0673 Frc consts -- 5.6405 5.7492 5.7993 IR Inten -- 96.7443 24.5150 69.0359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.02 0.03 0.05 13 1 -0.03 -0.01 -0.01 0.13 0.04 0.04 -0.26 -0.09 -0.08 14 1 0.00 0.00 0.00 -0.38 0.17 0.35 0.54 -0.23 -0.50 15 6 0.00 0.00 0.00 -0.03 -0.03 0.05 -0.01 -0.02 0.03 16 1 -0.04 0.02 -0.01 -0.19 0.07 -0.04 -0.20 0.08 -0.05 17 1 0.01 0.00 -0.01 0.54 0.26 -0.52 0.35 0.17 -0.34 18 6 -0.01 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.24 -0.04 0.88 0.00 0.00 -0.01 0.01 0.00 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.40 0.00 -0.07 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3058.0959 3065.1961 3084.4381 Red. masses -- 1.1091 1.0932 1.0965 Frc consts -- 6.1114 6.0514 6.1465 IR Inten -- 87.3412 6.9390 32.8847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 11 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.05 0.01 0.01 -0.07 -0.01 0.00 13 1 0.02 0.00 0.00 -0.50 -0.19 -0.18 0.67 0.25 0.24 14 1 -0.01 0.00 0.00 -0.07 0.04 0.08 0.19 -0.09 -0.19 15 6 -0.01 0.00 0.00 -0.07 0.02 -0.01 -0.05 0.01 0.00 16 1 0.10 -0.04 0.03 0.70 -0.30 0.20 0.47 -0.20 0.14 17 1 0.01 0.01 -0.01 0.12 0.07 -0.14 0.13 0.07 -0.14 18 6 -0.09 0.00 0.04 0.01 0.00 0.00 0.01 0.00 -0.01 19 1 0.08 0.02 -0.37 -0.01 0.00 0.04 -0.02 0.00 0.07 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.90 0.00 -0.12 -0.06 0.00 0.01 -0.05 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3152.0543 3157.5854 3170.5183 Red. masses -- 1.0850 1.0875 1.0913 Frc consts -- 6.3514 6.3884 6.4634 IR Inten -- 9.4461 4.2634 41.1332 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 2 6 0.00 -0.03 0.00 0.00 -0.06 -0.01 0.01 -0.05 0.00 3 6 -0.01 -0.06 0.00 0.01 0.05 0.00 -0.01 -0.03 0.00 4 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.03 -0.02 0.03 5 1 -0.21 -0.18 -0.27 -0.25 -0.22 -0.33 0.27 0.23 0.35 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 0.71 -0.03 -0.06 -0.54 0.02 0.04 0.34 -0.01 11 1 -0.02 0.34 0.04 -0.05 0.68 0.08 -0.04 0.56 0.07 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.00 14 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 -0.01 17 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.23 -0.25 0.31 -0.03 0.03 -0.04 -0.28 0.29 -0.37 61 62 63 A A A Frequencies -- 3185.4666 3248.9678 3274.2279 Red. masses -- 1.0977 1.0914 1.0976 Frc consts -- 6.5625 6.7876 6.9325 IR Inten -- 28.9006 2.2468 2.7084 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 -0.29 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 -0.05 -0.07 7 1 0.00 0.00 0.00 -0.08 -0.18 -0.27 0.21 0.52 0.75 8 6 0.00 0.00 0.00 -0.02 0.05 -0.06 -0.01 0.02 -0.02 9 1 0.00 0.00 0.00 0.18 -0.57 0.73 0.06 -0.20 0.25 10 1 0.03 0.25 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.02 -0.28 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 23 1 -0.35 0.38 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 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 -- 943.903091767.504931883.47184 X 0.99988 0.00015 0.01554 Y 0.00003 0.99993 -0.01159 Z -0.01554 0.01158 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09176 0.04900 0.04599 Rotational constants (GHZ): 1.91200 1.02107 0.95820 1 imaginary frequencies ignored. Zero-point vibrational energy 507607.2 (Joules/Mol) 121.32104 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.56 170.12 209.98 251.21 284.92 (Kelvin) 386.83 428.26 550.33 714.62 791.77 853.44 867.27 1043.13 1078.66 1150.37 1172.86 1205.03 1220.67 1237.98 1276.98 1327.65 1363.46 1385.73 1388.56 1442.08 1463.64 1468.04 1506.22 1527.03 1599.65 1600.99 1658.29 1677.38 1689.98 1727.28 1734.55 1769.42 1850.83 1869.94 1875.40 1954.18 1999.66 2037.69 2092.60 2104.13 2162.14 2190.50 2236.01 2245.37 2254.38 4323.93 4342.75 4369.36 4399.91 4410.13 4437.81 4535.10 4543.06 4561.66 4583.17 4674.53 4710.88 Zero-point correction= 0.193337 (Hartree/Particle) Thermal correction to Energy= 0.202602 Thermal correction to Enthalpy= 0.203547 Thermal correction to Gibbs Free Energy= 0.158851 Sum of electronic and zero-point Energies= -500.314377 Sum of electronic and thermal Energies= -500.305112 Sum of electronic and thermal Enthalpies= -500.304167 Sum of electronic and thermal Free Energies= -500.348863 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.135 36.480 94.071 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.531 Vibrational 125.357 30.518 23.572 Vibration 1 0.600 1.964 3.935 Vibration 2 0.608 1.934 3.129 Vibration 3 0.617 1.907 2.724 Vibration 4 0.627 1.874 2.385 Vibration 5 0.637 1.843 2.151 Vibration 6 0.673 1.730 1.604 Vibration 7 0.691 1.678 1.430 Vibration 8 0.752 1.508 1.029 Vibration 9 0.852 1.257 0.666 Vibration 10 0.906 1.139 0.544 Vibration 11 0.951 1.046 0.462 Vibration 12 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.858993D-73 -73.066010 -168.240706 Total V=0 0.729159D+16 15.862822 36.525498 Vib (Bot) 0.183629D-86 -86.736060 -199.717158 Vib (Bot) 1 0.263314D+01 0.420473 0.968175 Vib (Bot) 2 0.172904D+01 0.237805 0.547566 Vib (Bot) 3 0.139098D+01 0.143321 0.330009 Vib (Bot) 4 0.115247D+01 0.061629 0.141907 Vib (Bot) 5 0.100767D+01 0.003317 0.007639 Vib (Bot) 6 0.719223D+00 -0.143136 -0.329583 Vib (Bot) 7 0.639758D+00 -0.193984 -0.446666 Vib (Bot) 8 0.471864D+00 -0.326183 -0.751064 Vib (Bot) 9 0.331870D+00 -0.479032 -1.103012 Vib (Bot) 10 0.285090D+00 -0.545018 -1.254949 Vib (Bot) 11 0.253496D+00 -0.596029 -1.372408 Vib (Bot) 12 0.247009D+00 -0.607288 -1.398332 Vib (V=0) 0.155874D+03 2.192773 5.049046 Vib (V=0) 1 0.318019D+01 0.502453 1.156940 Vib (V=0) 2 0.229988D+01 0.361706 0.832858 Vib (V=0) 3 0.197812D+01 0.296252 0.682145 Vib (V=0) 4 0.175626D+01 0.244589 0.563186 Vib (V=0) 5 0.162490D+01 0.210826 0.485445 Vib (V=0) 6 0.137595D+01 0.138602 0.319142 Vib (V=0) 7 0.131197D+01 0.117923 0.271527 Vib (V=0) 8 0.118750D+01 0.074633 0.171850 Vib (V=0) 9 0.110011D+01 0.041438 0.095414 Vib (V=0) 10 0.107557D+01 0.031637 0.072847 Vib (V=0) 11 0.106059D+01 0.025547 0.058824 Vib (V=0) 12 0.105769D+01 0.024357 0.056083 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.634556D+06 5.802470 13.360681 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041182 -0.000078458 -0.000059771 2 6 -0.008827891 -0.003111212 -0.004975343 3 6 -0.008234240 0.002826419 -0.005190609 4 6 0.000016377 0.000042559 -0.000028917 5 1 0.000024533 0.000014024 0.000028136 6 6 0.008912160 0.003071679 0.005010885 7 1 -0.000009358 -0.000019858 -0.000009201 8 6 0.008156520 -0.002760999 0.005117743 9 1 0.000020624 -0.000024770 0.000041505 10 1 -0.000024428 0.000006856 -0.000026654 11 1 0.000019279 -0.000003251 0.000010408 12 6 -0.000001423 0.000029537 0.000016570 13 1 0.000003609 -0.000002797 0.000001132 14 1 -0.000006266 -0.000004244 0.000000647 15 6 0.000012344 -0.000035164 0.000007235 16 1 0.000001410 0.000007292 0.000008373 17 1 0.000002947 -0.000002972 -0.000002211 18 6 0.000015442 0.000040538 0.000014969 19 1 -0.000006717 0.000006431 -0.000006655 20 8 0.000012503 -0.000021464 -0.000031062 21 8 -0.000070874 0.000024895 0.000052354 22 1 0.000007892 0.000005080 -0.000007678 23 1 0.000016737 -0.000010119 0.000028143 ------------------------------------------------------------------- Cartesian Forces: Max 0.008912160 RMS 0.002494779 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007461346 RMS 0.000916528 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 --- 0.00192 0.00273 0.00502 0.00708 0.01093 Eigenvalues --- 0.01181 0.01251 0.01347 0.01495 0.01925 Eigenvalues --- 0.02012 0.02356 0.02709 0.03050 0.03529 Eigenvalues --- 0.03768 0.03866 0.04397 0.04856 0.05048 Eigenvalues --- 0.05251 0.06179 0.06648 0.06720 0.07131 Eigenvalues --- 0.07697 0.08326 0.09043 0.09792 0.10027 Eigenvalues --- 0.10456 0.11382 0.11516 0.11648 0.12775 Eigenvalues --- 0.14206 0.17181 0.18131 0.22987 0.24893 Eigenvalues --- 0.26555 0.27155 0.28333 0.30356 0.31858 Eigenvalues --- 0.32082 0.32147 0.32259 0.32642 0.32870 Eigenvalues --- 0.33066 0.33579 0.33843 0.34806 0.35339 Eigenvalues --- 0.35456 0.35499 0.38636 0.39205 0.40946 Eigenvalues --- 0.439491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 62.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00077051 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64634 -0.00011 0.00000 0.00014 0.00014 2.64648 R2 2.63282 -0.00040 0.00000 -0.00013 -0.00013 2.63269 R3 2.05529 0.00000 0.00000 0.00000 0.00000 2.05529 R4 4.34368 -0.00746 0.00000 0.00000 0.00000 4.34368 R5 4.84629 -0.00311 0.00000 0.00081 0.00081 4.84710 R6 2.05643 -0.00001 0.00000 -0.00002 -0.00002 2.05641 R7 2.86436 -0.00021 0.00000 0.00005 0.00005 2.86442 R8 2.65424 -0.00019 0.00000 0.00006 0.00006 2.65430 R9 4.15741 -0.00638 0.00000 0.00000 0.00000 4.15740 R10 4.73674 -0.00236 0.00000 -0.00147 -0.00147 4.73527 R11 2.05719 0.00038 0.00000 -0.00001 -0.00001 2.05718 R12 2.86953 -0.00016 0.00000 0.00006 0.00006 2.86959 R13 2.05465 0.00000 0.00000 -0.00002 -0.00002 2.05463 R14 2.03832 0.00118 0.00000 0.00000 0.00000 2.03832 R15 2.66804 0.00055 0.00000 -0.00016 -0.00016 2.66788 R16 2.62646 0.00000 0.00000 0.00036 0.00036 2.62682 R17 2.04085 0.00100 0.00000 -0.00008 -0.00008 2.04078 R18 2.63954 -0.00012 0.00000 -0.00017 -0.00017 2.63937 R19 4.96110 -0.00123 0.00000 -0.00351 -0.00351 4.95759 R20 2.06897 0.00000 0.00000 0.00000 0.00000 2.06896 R21 2.07396 0.00000 0.00000 -0.00001 -0.00001 2.07396 R22 2.94340 -0.00055 0.00000 -0.00009 -0.00009 2.94330 R23 2.06965 0.00000 0.00000 0.00002 0.00002 2.06967 R24 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 R25 2.07742 -0.00001 0.00000 -0.00002 -0.00002 2.07740 R26 2.68638 0.00026 0.00000 0.00021 0.00021 2.68659 R27 2.69161 0.00019 0.00000 -0.00022 -0.00022 2.69139 R28 2.07327 -0.00001 0.00000 -0.00003 -0.00003 2.07324 A1 2.06574 -0.00015 0.00000 0.00005 0.00005 2.06579 A2 2.09852 0.00006 0.00000 -0.00003 -0.00003 2.09848 A3 2.09813 0.00009 0.00000 0.00021 0.00021 2.09834 A4 1.72705 0.00006 0.00000 -0.00053 -0.00053 1.72652 A5 1.58079 -0.00034 0.00000 -0.00093 -0.00093 1.57986 A6 2.07536 -0.00013 0.00000 -0.00003 -0.00003 2.07533 A7 2.08720 0.00032 0.00000 -0.00026 -0.00026 2.08694 A8 1.76253 0.00013 0.00000 0.00061 0.00061 1.76314 A9 1.65038 -0.00018 0.00000 0.00045 0.00045 1.65082 A10 1.48026 -0.00009 0.00000 0.00100 0.00100 1.48126 A11 2.07292 0.00037 0.00000 0.00051 0.00051 2.07343 A12 2.01640 -0.00019 0.00000 0.00005 0.00005 2.01646 A13 1.75961 0.00003 0.00000 0.00057 0.00057 1.76018 A14 1.60027 -0.00024 0.00000 0.00102 0.00102 1.60129 A15 2.06929 -0.00024 0.00000 -0.00004 -0.00004 2.06925 A16 2.07117 0.00035 0.00000 0.00004 0.00004 2.07121 A17 1.74825 0.00064 0.00000 -0.00057 -0.00057 1.74768 A18 1.69119 -0.00034 0.00000 -0.00018 -0.00018 1.69101 A19 2.12543 0.00007 0.00000 -0.00019 -0.00019 2.12524 A20 2.00811 -0.00029 0.00000 0.00009 0.00009 2.00820 A21 2.05714 -0.00024 0.00000 -0.00004 -0.00004 2.05711 A22 2.09973 0.00013 0.00000 0.00021 0.00021 2.09994 A23 2.10229 0.00012 0.00000 -0.00001 -0.00001 2.10228 A24 1.84620 0.00045 0.00000 0.00074 0.00074 1.84694 A25 1.89237 -0.00086 0.00000 -0.00050 -0.00050 1.89187 A26 2.18959 -0.00100 0.00000 -0.00034 -0.00034 2.18925 A27 1.98958 0.00008 0.00000 -0.00008 -0.00008 1.98950 A28 1.89710 -0.00007 0.00000 -0.00010 -0.00010 1.89700 A29 1.88285 0.00004 0.00000 -0.00072 -0.00072 1.88214 A30 1.88686 -0.00067 0.00000 0.00049 0.00049 1.88735 A31 2.16707 -0.00093 0.00000 0.00068 0.00068 2.16775 A32 1.88591 0.00009 0.00000 0.00016 0.00016 1.88607 A33 1.97667 0.00000 0.00000 -0.00001 -0.00001 1.97666 A34 1.35974 -0.00180 0.00000 0.00113 0.00113 1.36087 A35 1.91030 0.00004 0.00000 -0.00003 -0.00003 1.91028 A36 1.88031 0.00004 0.00000 0.00004 0.00004 1.88036 A37 1.96275 -0.00013 0.00000 -0.00006 -0.00007 1.96268 A38 1.84789 -0.00002 0.00000 -0.00004 -0.00004 1.84785 A39 1.94896 0.00003 0.00000 0.00005 0.00005 1.94901 A40 1.90882 0.00005 0.00000 0.00004 0.00004 1.90886 A41 1.96122 -0.00016 0.00000 0.00009 0.00009 1.96131 A42 1.90839 0.00006 0.00000 0.00009 0.00009 1.90849 A43 1.88659 0.00004 0.00000 -0.00020 -0.00020 1.88639 A44 1.94981 0.00004 0.00000 0.00007 0.00007 1.94988 A45 1.90808 0.00007 0.00000 -0.00003 -0.00003 1.90805 A46 1.84510 -0.00003 0.00000 -0.00004 -0.00004 1.84506 A47 1.92304 0.00012 0.00000 -0.00005 -0.00005 1.92299 A48 1.91833 0.00010 0.00000 0.00014 0.00014 1.91847 A49 1.92018 0.00000 0.00000 0.00002 0.00002 1.92019 A50 1.87066 0.00014 0.00000 0.00002 0.00002 1.87068 A51 1.91676 -0.00018 0.00000 -0.00010 -0.00010 1.91666 A52 1.91429 -0.00017 0.00000 -0.00003 -0.00003 1.91426 A53 1.87044 -0.00016 0.00000 -0.00006 -0.00006 1.87038 A54 1.86892 -0.00009 0.00000 -0.00008 -0.00008 1.86884 D1 -1.11806 0.00017 0.00000 0.00002 0.00002 -1.11804 D2 -1.52842 -0.00026 0.00000 0.00028 0.00028 -1.52815 D3 -3.00129 0.00003 0.00000 -0.00036 -0.00036 -3.00165 D4 0.63575 0.00009 0.00000 0.00016 0.00016 0.63591 D5 1.80629 0.00017 0.00000 0.00122 0.00122 1.80751 D6 1.39593 -0.00026 0.00000 0.00147 0.00147 1.39740 D7 -0.07693 0.00002 0.00000 0.00083 0.00083 -0.07610 D8 -2.72308 0.00008 0.00000 0.00135 0.00135 -2.72173 D9 0.01501 -0.00004 0.00000 0.00020 0.00020 0.01521 D10 2.92394 -0.00001 0.00000 0.00099 0.00099 2.92493 D11 -2.90940 -0.00003 0.00000 -0.00096 -0.00096 -2.91036 D12 -0.00046 0.00000 0.00000 -0.00017 -0.00017 -0.00064 D13 0.97794 0.00020 0.00000 0.00117 0.00117 0.97912 D14 3.01017 -0.00006 0.00000 0.00119 0.00119 3.01136 D15 3.10628 0.00012 0.00000 0.00115 0.00115 3.10743 D16 -1.14467 -0.00014 0.00000 0.00117 0.00117 -1.14350 D17 -1.13270 -0.00010 0.00000 0.00144 0.00144 -1.13126 D18 0.89954 -0.00036 0.00000 0.00146 0.00146 0.90099 D19 -0.58892 -0.00007 0.00000 -0.00066 -0.00066 -0.58958 D20 -2.76442 -0.00004 0.00000 -0.00088 -0.00088 -2.76531 D21 1.51814 -0.00006 0.00000 -0.00077 -0.00077 1.51737 D22 1.20862 -0.00003 0.00000 -0.00107 -0.00107 1.20755 D23 -0.96688 0.00000 0.00000 -0.00129 -0.00129 -0.96818 D24 -2.96751 -0.00002 0.00000 -0.00118 -0.00118 -2.96869 D25 1.31275 0.00001 0.00000 -0.00174 -0.00174 1.31101 D26 -0.86275 0.00004 0.00000 -0.00197 -0.00197 -0.86472 D27 -2.86337 0.00002 0.00000 -0.00185 -0.00185 -2.86523 D28 3.03204 -0.00002 0.00000 -0.00014 -0.00014 3.03190 D29 0.85654 0.00001 0.00000 -0.00036 -0.00036 0.85617 D30 -1.14408 -0.00001 0.00000 -0.00025 -0.00025 -1.14434 D31 1.14284 -0.00031 0.00000 -0.00002 -0.00002 1.14282 D32 -1.76574 -0.00034 0.00000 -0.00084 -0.00084 -1.76658 D33 1.56092 0.00005 0.00000 0.00035 0.00035 1.56127 D34 -1.34766 0.00001 0.00000 -0.00047 -0.00047 -1.34812 D35 3.02740 0.00039 0.00000 -0.00036 -0.00036 3.02704 D36 0.11882 0.00035 0.00000 -0.00117 -0.00117 0.11765 D37 -0.67429 -0.00004 0.00000 -0.00016 -0.00016 -0.67446 D38 2.70031 -0.00007 0.00000 -0.00098 -0.00098 2.69933 D39 -0.99360 0.00001 0.00000 0.00123 0.00123 -0.99237 D40 -3.02907 0.00023 0.00000 0.00117 0.00117 -3.02790 D41 -3.12157 0.00005 0.00000 0.00128 0.00128 -3.12029 D42 1.12615 0.00027 0.00000 0.00122 0.00122 1.12737 D43 1.11833 0.00029 0.00000 0.00137 0.00137 1.11970 D44 -0.91713 0.00051 0.00000 0.00130 0.00130 -0.91583 D45 2.82865 0.00009 0.00000 -0.00037 -0.00037 2.82828 D46 -1.45300 0.00010 0.00000 -0.00041 -0.00041 -1.45341 D47 0.65173 0.00011 0.00000 -0.00037 -0.00037 0.65137 D48 0.97235 0.00016 0.00000 -0.00094 -0.00094 0.97142 D49 2.97389 0.00017 0.00000 -0.00098 -0.00098 2.97292 D50 -1.20456 0.00019 0.00000 -0.00094 -0.00094 -1.20549 D51 0.86995 0.00006 0.00000 -0.00172 -0.00172 0.86823 D52 2.87149 0.00007 0.00000 -0.00176 -0.00176 2.86974 D53 -1.30696 0.00008 0.00000 -0.00172 -0.00172 -1.30868 D54 -0.85406 -0.00032 0.00000 -0.00022 -0.00022 -0.85428 D55 1.14748 -0.00030 0.00000 -0.00026 -0.00026 1.14722 D56 -3.03097 -0.00029 0.00000 -0.00022 -0.00022 -3.03119 D57 0.00523 -0.00014 0.00000 -0.00137 -0.00137 0.00386 D58 -1.86277 -0.00183 0.00000 -0.00010 -0.00010 -1.86287 D59 2.04132 -0.00085 0.00000 -0.00109 -0.00109 2.04023 D60 1.81290 0.00201 0.00000 -0.00035 -0.00035 1.81255 D61 -0.05510 0.00031 0.00000 0.00092 0.00092 -0.05418 D62 -2.43420 0.00130 0.00000 -0.00007 -0.00007 -2.43427 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0.00000 0.00079 0.00079 2.05330 D82 -2.07818 -0.00002 0.00000 0.00104 0.00104 -2.07715 D83 -0.04214 0.00000 0.00000 0.00101 0.00101 -0.04113 D84 -1.85261 0.00004 0.00000 -0.00013 -0.00013 -1.85274 D85 0.23424 0.00031 0.00000 0.00002 0.00002 0.23426 D86 2.31273 0.00008 0.00000 -0.00006 -0.00006 2.31267 D87 1.86335 -0.00006 0.00000 -0.00050 -0.00050 1.86285 D88 -0.22652 -0.00035 0.00000 -0.00052 -0.00052 -0.22705 D89 -2.30660 -0.00011 0.00000 -0.00040 -0.00040 -2.30700 Item Value Threshold Converged? 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B. SHAW (1903) Job cpu time: 0 days 0 hours 43 minutes 59.6 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 15:50:56 2017.