Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567314/Gau-30944.inp" -scrdir="/scratch/webmo-5066/567314/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30945. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ----------------------------------------------- #N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity ----------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------ 9 reactant2 C5H12O ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 3 B9 2 A8 1 D7 0 C 2 B10 1 A9 3 D8 0 H 11 B11 2 A10 1 D9 0 H 11 B12 2 A11 1 D10 0 H 11 B13 2 A12 1 D11 0 H 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.53608 B2 1.54128 B3 1.53076 B4 1.4242 B5 0.96999 B6 1.09402 B7 1.10382 B8 1.10166 B9 1.09896 B10 1.5373 B11 1.09639 B12 1.09543 B13 1.09794 B14 1.10146 B15 1.09642 B16 1.09772 B17 1.09661 A1 110.47776 A2 115.03667 A3 112.59406 A4 107.34608 A5 110.95208 A6 109.88294 A7 108.5766 A8 109.9042 A9 110.52497 A10 110.84338 A11 112.29167 A12 110.78471 A13 107.66613 A14 111.20424 A15 110.90242 A16 111.43359 D1 -171.8315 D2 178.91879 D3 -59.92681 D4 -63.72849 D5 54.54036 D6 -50.65432 D7 65.24981 D8 125.02176 D9 54.69651 D10 174.8411 D11 -64.68023 D12 -117.40456 D13 177.68995 D14 -62.58994 D15 57.33029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 estimate D2E/DX2 ! ! R2 R(1,16) 1.0964 estimate D2E/DX2 ! ! R3 R(1,17) 1.0977 estimate D2E/DX2 ! ! R4 R(1,18) 1.0966 estimate D2E/DX2 ! ! R5 R(2,3) 1.5413 estimate D2E/DX2 ! ! R6 R(2,11) 1.5373 estimate D2E/DX2 ! ! R7 R(2,15) 1.1015 estimate D2E/DX2 ! ! R8 R(3,4) 1.5308 estimate D2E/DX2 ! ! R9 R(3,9) 1.1017 estimate D2E/DX2 ! ! R10 R(3,10) 1.099 estimate D2E/DX2 ! ! R11 R(4,5) 1.4242 estimate D2E/DX2 ! ! R12 R(4,7) 1.094 estimate D2E/DX2 ! ! R13 R(4,8) 1.1038 estimate D2E/DX2 ! ! R14 R(5,6) 0.97 estimate D2E/DX2 ! ! R15 R(11,12) 1.0964 estimate D2E/DX2 ! ! R16 R(11,13) 1.0954 estimate D2E/DX2 ! ! R17 R(11,14) 1.0979 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.2042 estimate D2E/DX2 ! ! A2 A(2,1,17) 110.9024 estimate D2E/DX2 ! ! A3 A(2,1,18) 111.4336 estimate D2E/DX2 ! ! A4 A(16,1,17) 107.6221 estimate D2E/DX2 ! ! A5 A(16,1,18) 107.8453 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.66 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.4778 estimate D2E/DX2 ! ! A8 A(1,2,11) 110.525 estimate D2E/DX2 ! ! A9 A(1,2,15) 107.6661 estimate D2E/DX2 ! ! A10 A(3,2,11) 112.3853 estimate D2E/DX2 ! ! A11 A(3,2,15) 107.7391 estimate D2E/DX2 ! ! A12 A(11,2,15) 107.858 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.0367 estimate D2E/DX2 ! ! A14 A(2,3,9) 108.5766 estimate D2E/DX2 ! ! A15 A(2,3,10) 109.9042 estimate D2E/DX2 ! ! A16 A(4,3,9) 108.0463 estimate D2E/DX2 ! ! A17 A(4,3,10) 108.596 estimate D2E/DX2 ! ! A18 A(9,3,10) 106.3145 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.5941 estimate D2E/DX2 ! ! A20 A(3,4,7) 110.9521 estimate D2E/DX2 ! ! A21 A(3,4,8) 109.8829 estimate D2E/DX2 ! ! A22 A(5,4,7) 104.9971 estimate D2E/DX2 ! ! A23 A(5,4,8) 111.0742 estimate D2E/DX2 ! ! A24 A(7,4,8) 107.1164 estimate D2E/DX2 ! ! A25 A(4,5,6) 107.3461 estimate D2E/DX2 ! ! A26 A(2,11,12) 110.8434 estimate D2E/DX2 ! ! A27 A(2,11,13) 112.2917 estimate D2E/DX2 ! ! A28 A(2,11,14) 110.7847 estimate D2E/DX2 ! ! A29 A(12,11,13) 107.4142 estimate D2E/DX2 ! ! A30 A(12,11,14) 107.5987 estimate D2E/DX2 ! ! A31 A(13,11,14) 107.7078 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 177.69 estimate D2E/DX2 ! ! D2 D(16,1,2,11) -57.2883 estimate D2E/DX2 ! ! D3 D(16,1,2,15) 60.2854 estimate D2E/DX2 ! ! D4 D(17,1,2,3) -62.5899 estimate D2E/DX2 ! ! D5 D(17,1,2,11) 62.4318 estimate D2E/DX2 ! ! D6 D(17,1,2,15) -179.9945 estimate D2E/DX2 ! ! D7 D(18,1,2,3) 57.3303 estimate D2E/DX2 ! ! D8 D(18,1,2,11) -177.648 estimate D2E/DX2 ! ! D9 D(18,1,2,15) -60.0743 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -171.8315 estimate D2E/DX2 ! ! D11 D(1,2,3,9) -50.6543 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 65.2498 estimate D2E/DX2 ! ! D13 D(11,2,3,4) 64.211 estimate D2E/DX2 ! ! D14 D(11,2,3,9) -174.6118 estimate D2E/DX2 ! ! D15 D(11,2,3,10) -58.7077 estimate D2E/DX2 ! ! D16 D(15,2,3,4) -54.4719 estimate D2E/DX2 ! ! D17 D(15,2,3,9) 66.7052 estimate D2E/DX2 ! ! D18 D(15,2,3,10) -177.3906 estimate D2E/DX2 ! ! D19 D(1,2,11,12) 54.6965 estimate D2E/DX2 ! ! D20 D(1,2,11,13) 174.8411 estimate D2E/DX2 ! ! D21 D(1,2,11,14) -64.6802 estimate D2E/DX2 ! ! D22 D(3,2,11,12) 178.6278 estimate D2E/DX2 ! ! D23 D(3,2,11,13) -61.2276 estimate D2E/DX2 ! ! D24 D(3,2,11,14) 59.251 estimate D2E/DX2 ! ! D25 D(15,2,11,12) -62.7592 estimate D2E/DX2 ! ! D26 D(15,2,11,13) 57.3854 estimate D2E/DX2 ! ! D27 D(15,2,11,14) 177.8641 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 178.9188 estimate D2E/DX2 ! ! D29 D(2,3,4,7) -63.7285 estimate D2E/DX2 ! ! D30 D(2,3,4,8) 54.5404 estimate D2E/DX2 ! ! D31 D(9,3,4,5) 57.4532 estimate D2E/DX2 ! ! D32 D(9,3,4,7) 174.8059 estimate D2E/DX2 ! ! D33 D(9,3,4,8) -66.9252 estimate D2E/DX2 ! ! D34 D(10,3,4,5) -57.4662 estimate D2E/DX2 ! ! D35 D(10,3,4,7) 59.8866 estimate D2E/DX2 ! ! D36 D(10,3,4,8) 178.1554 estimate D2E/DX2 ! ! D37 D(3,4,5,6) -59.9268 estimate D2E/DX2 ! ! D38 D(7,4,5,6) 179.2459 estimate D2E/DX2 ! ! D39 D(8,4,5,6) 63.7933 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.536075 3 6 0 1.443884 0.000000 2.075283 4 6 0 1.570478 -0.197061 3.588021 5 8 0 2.925489 -0.213011 4.026247 6 1 0 3.367542 -0.947602 3.572534 7 1 0 1.107177 0.632242 4.130694 8 1 0 1.044174 -1.118515 3.891911 9 1 0 2.004280 -0.807563 1.577841 10 1 0 1.945728 0.938397 1.800900 11 6 0 -0.826234 1.179031 2.075078 12 1 0 -1.839854 1.168360 1.657299 13 1 0 -0.921077 1.155565 3.166140 14 1 0 -0.364095 2.136392 1.800552 15 1 0 -0.483062 -0.931739 1.870335 16 1 0 -1.021363 -0.041202 -0.396570 17 1 0 0.472084 0.910352 -0.391642 18 1 0 0.551005 -0.859278 -0.400725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536075 0.000000 3 C 2.528161 1.541280 0.000000 4 C 3.921623 2.591469 1.530763 0.000000 5 O 4.981417 3.847702 2.459022 1.424202 0.000000 6 H 5.000128 4.047894 2.615372 1.947560 0.969995 7 H 4.322985 2.890954 2.176652 1.094022 2.007889 8 H 4.181907 2.809152 2.170480 1.103821 2.092206 9 H 2.675609 2.161259 1.101658 2.145162 2.682686 10 H 2.812416 2.176368 1.098964 2.150320 2.690323 11 C 2.525614 1.537303 2.558036 3.150691 4.451996 12 H 2.738023 2.182848 3.510372 4.149991 5.498054 13 H 3.494017 2.200187 2.849270 2.866256 4.172392 14 H 2.817574 2.183274 2.812194 3.518895 4.614626 15 H 2.144677 1.101461 2.150176 2.776188 4.096674 16 H 1.096425 2.186320 3.491302 4.755932 5.930300 17 H 1.097719 2.183506 2.803364 4.274406 5.176763 18 H 1.096607 2.189329 2.768791 4.169886 5.064969 6 7 8 9 10 6 H 0.000000 7 H 2.813662 0.000000 8 H 2.351436 1.768088 0.000000 9 H 2.420101 3.065108 2.524562 0.000000 10 H 2.952496 2.494962 3.068551 1.761124 0.000000 11 C 4.934845 2.874476 3.475346 3.493653 2.795863 12 H 5.938215 3.884598 4.305915 4.322957 3.795278 13 H 4.793821 2.306089 3.091988 3.864490 3.182705 14 H 5.155197 3.139534 4.117211 3.784927 2.602014 15 H 4.210092 3.175549 2.540493 2.507557 3.066145 16 H 5.986470 5.047804 4.880381 3.693254 3.819962 17 H 5.248843 4.575173 4.774140 3.029475 2.641903 18 H 4.871084 4.802886 4.328642 2.455485 3.166076 11 12 13 14 15 11 C 0.000000 12 H 1.096394 0.000000 13 H 1.095428 1.766612 0.000000 14 H 1.097942 1.770727 1.771181 0.000000 15 H 2.148264 2.509320 2.495557 3.071230 0.000000 16 H 2.763347 2.520188 3.759682 3.162477 2.494330 17 H 2.800451 3.099966 3.828687 2.647278 3.069551 18 H 3.490142 3.750065 4.353061 3.828455 2.496449 16 17 18 16 H 0.000000 17 H 1.770837 0.000000 18 H 1.772458 1.771412 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -2.127293 -1.029994 -0.034005 2 6 0 -1.033526 -0.016130 0.333801 3 6 0 0.337245 -0.488215 -0.189331 4 6 0 1.532613 0.342017 0.285060 5 8 0 2.773305 -0.153497 -0.208398 6 1 0 2.870518 -1.062954 0.114599 7 1 0 1.468988 1.368339 -0.088436 8 1 0 1.537510 0.397214 1.387489 9 1 0 0.495941 -1.529811 0.132450 10 1 0 0.333917 -0.501687 -1.288207 11 6 0 -1.404066 1.385615 -0.177191 12 1 0 -2.392592 1.685938 0.189826 13 1 0 -0.688218 2.148753 0.147070 14 1 0 -1.437683 1.404020 -1.274464 15 1 0 -0.975796 0.029324 1.432808 16 1 0 -3.101098 -0.726049 0.367826 17 1 0 -2.229944 -1.117406 -1.123413 18 1 0 -1.897830 -2.027466 0.359622 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7922029 1.7040550 1.4628940 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.9266748423 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 2.09D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -271.265183517 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0014 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 228 NOA= 19 NOB= 19 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.65131018D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Estimated scratch disk usage= 500899572 words. Actual scratch disk usage= 480208628 words. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3923779402D-01 E2= -0.1208651057D+00 alpha-beta T2 = 0.2389981788D+00 E2= -0.7782544126D+00 beta-beta T2 = 0.3923779402D-01 E2= -0.1208651057D+00 ANorm= 0.1147812601D+01 E2 = -0.1019984624D+01 EUMP2 = -0.27228516814158D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.89D-03 Max=2.09D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.66D-04 Max=5.73D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.07D-04 Max=1.84D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.56D-05 Max=5.06D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.09D-05 Max=3.47D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.76D-06 Max=3.74D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.50D-06 Max=1.21D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.71D-07 Max=2.80D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-07 Max=1.08D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.62D-08 Max=2.68D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.21D-09 Max=8.68D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.44D-09 Max=1.90D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.68D-10 Max=4.28D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.02D-10 Max=8.11D-10 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.94D-11 Max=2.32D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.55607 -11.27343 -11.23364 -11.22219 -11.21628 Alpha occ. eigenvalues -- -11.21596 -1.35527 -1.09191 -0.98199 -0.93118 Alpha occ. eigenvalues -- -0.85446 -0.77151 -0.68908 -0.63471 -0.61562 Alpha occ. eigenvalues -- -0.61069 -0.56586 -0.54660 -0.53677 -0.53477 Alpha occ. eigenvalues -- -0.50031 -0.47150 -0.46389 -0.45977 -0.43196 Alpha virt. eigenvalues -- 0.06899 0.07865 0.08263 0.08778 0.10945 Alpha virt. eigenvalues -- 0.11210 0.11455 0.12247 0.12579 0.14113 Alpha virt. eigenvalues -- 0.14787 0.15766 0.16657 0.17099 0.18287 Alpha virt. eigenvalues -- 0.18895 0.21112 0.22305 0.25822 0.26827 Alpha virt. eigenvalues -- 0.28022 0.29971 0.30099 0.30838 0.32021 Alpha virt. eigenvalues -- 0.32405 0.33872 0.34504 0.35679 0.36145 Alpha virt. eigenvalues -- 0.37049 0.37679 0.38510 0.39283 0.41301 Alpha virt. eigenvalues -- 0.42234 0.42696 0.43800 0.45548 0.46021 Alpha virt. eigenvalues -- 0.49696 0.52176 0.52566 0.55197 0.58962 Alpha virt. eigenvalues -- 0.61178 0.63097 0.65259 0.66300 0.69150 Alpha virt. eigenvalues -- 0.71114 0.73074 0.74640 0.76547 0.78554 Alpha virt. eigenvalues -- 0.79893 0.80600 0.81631 0.82387 0.84048 Alpha virt. eigenvalues -- 0.84869 0.85567 0.88316 0.89517 0.90499 Alpha virt. eigenvalues -- 0.93227 0.93429 0.94773 0.95032 0.96621 Alpha virt. eigenvalues -- 0.99287 1.03029 1.04561 1.09006 1.10193 Alpha virt. eigenvalues -- 1.12220 1.14217 1.15948 1.19877 1.22723 Alpha virt. eigenvalues -- 1.26748 1.27441 1.28877 1.31609 1.32860 Alpha virt. eigenvalues -- 1.37319 1.39220 1.39685 1.43128 1.45246 Alpha virt. eigenvalues -- 1.47191 1.47863 1.52064 1.53564 1.53995 Alpha virt. eigenvalues -- 1.58604 1.58803 1.62584 1.66984 1.69921 Alpha virt. eigenvalues -- 1.72016 1.73985 1.75160 1.77496 1.78756 Alpha virt. eigenvalues -- 1.83855 1.97370 1.99157 2.00614 2.03840 Alpha virt. eigenvalues -- 2.05724 2.08206 2.09190 2.14084 2.18357 Alpha virt. eigenvalues -- 2.20699 2.24883 2.25257 2.34505 2.37273 Alpha virt. eigenvalues -- 2.40139 2.41337 2.48696 2.49473 2.51788 Alpha virt. eigenvalues -- 2.54660 2.56422 2.58098 2.60368 2.61635 Alpha virt. eigenvalues -- 2.63087 2.66413 2.67538 2.70830 2.71723 Alpha virt. eigenvalues -- 2.72826 2.74254 2.75726 2.76311 2.80113 Alpha virt. eigenvalues -- 2.81512 2.87772 2.95736 2.98997 3.00003 Alpha virt. eigenvalues -- 3.01621 3.03801 3.06230 3.07067 3.13105 Alpha virt. eigenvalues -- 3.19457 3.22469 3.25094 3.27196 3.34081 Alpha virt. eigenvalues -- 3.39338 3.44744 3.57679 3.62446 3.64682 Alpha virt. eigenvalues -- 3.67738 3.69483 3.70435 3.71974 3.75072 Alpha virt. eigenvalues -- 3.76187 3.79633 3.84420 3.84927 3.88534 Alpha virt. eigenvalues -- 3.90904 3.92160 3.94870 3.95720 3.99154 Alpha virt. eigenvalues -- 4.02835 4.04408 4.07680 4.08850 4.11166 Alpha virt. eigenvalues -- 4.17007 4.21642 4.23602 4.28360 4.37757 Alpha virt. eigenvalues -- 4.59056 4.60588 4.62746 4.65485 4.66742 Alpha virt. eigenvalues -- 4.68162 4.75126 4.85614 4.93731 4.98194 Alpha virt. eigenvalues -- 5.64322 5.98716 6.32660 7.44177 7.55028 Alpha virt. eigenvalues -- 7.58856 7.71787 7.89164 24.99113 25.10043 Alpha virt. eigenvalues -- 25.13210 25.17945 25.21526 51.66073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.629500 -0.143071 0.246901 -0.182107 0.006458 -0.000268 2 C -0.143071 5.568826 -0.270907 0.042786 0.002004 0.005741 3 C 0.246901 -0.270907 5.881232 -0.303142 -0.027658 -0.005587 4 C -0.182107 0.042786 -0.303142 5.482155 0.158124 -0.008088 5 O 0.006458 0.002004 -0.027658 0.158124 8.177484 0.272385 6 H -0.000268 0.005741 -0.005587 -0.008088 0.272385 0.467125 7 H -0.003803 0.007481 -0.064919 0.475807 -0.049414 0.007808 8 H 0.009822 -0.010170 0.048444 0.354209 -0.036389 -0.006877 9 H -0.001432 -0.024073 0.420972 -0.037790 -0.002990 0.004086 10 H -0.006217 -0.025271 0.498263 -0.061596 -0.001959 0.000455 11 C -0.161709 0.018681 -0.128296 0.150170 -0.001703 -0.000633 12 H -0.009777 -0.048938 0.031404 -0.002621 0.000017 0.000000 13 H 0.015836 -0.009943 -0.030507 0.011861 0.000222 -0.000053 14 H -0.018155 0.001384 -0.017735 -0.004356 0.000040 -0.000002 15 H -0.060290 0.560552 -0.066987 -0.008168 -0.000476 0.000162 16 H 0.432119 -0.057347 0.032202 0.000081 0.000025 -0.000002 17 H 0.409855 0.044610 -0.046206 0.003841 -0.000086 0.000007 18 H 0.416551 -0.039171 -0.016747 -0.001358 0.000004 -0.000008 7 8 9 10 11 12 1 C -0.003803 0.009822 -0.001432 -0.006217 -0.161709 -0.009777 2 C 0.007481 -0.010170 -0.024073 -0.025271 0.018681 -0.048938 3 C -0.064919 0.048444 0.420972 0.498263 -0.128296 0.031404 4 C 0.475807 0.354209 -0.037790 -0.061596 0.150170 -0.002621 5 O -0.049414 -0.036389 -0.002990 -0.001959 -0.001703 0.000017 6 H 0.007808 -0.006877 0.004086 0.000455 -0.000633 0.000000 7 H 0.574986 -0.042321 0.005961 -0.006206 -0.009009 0.000135 8 H -0.042321 0.606378 -0.007467 0.005026 -0.014746 -0.000058 9 H 0.005961 -0.007467 0.598131 -0.040170 0.008387 -0.000224 10 H -0.006206 0.005026 -0.040170 0.529766 -0.020898 -0.000369 11 C -0.009009 -0.014746 0.008387 -0.020898 5.479609 0.420812 12 H 0.000135 -0.000058 -0.000224 -0.000369 0.420812 0.552033 13 H -0.002237 -0.000029 -0.000216 0.000190 0.404873 -0.024635 14 H 0.000019 0.000040 -0.000210 0.001655 0.435875 -0.029523 15 H 0.000146 0.001341 -0.006859 0.005147 -0.074583 -0.005227 16 H -0.000010 0.000001 -0.000081 -0.000381 -0.019872 0.002341 17 H 0.000015 -0.000027 -0.000075 0.001342 -0.019208 -0.000208 18 H -0.000011 0.000083 0.001882 0.000206 0.025503 0.000034 13 14 15 16 17 18 1 C 0.015836 -0.018155 -0.060290 0.432119 0.409855 0.416551 2 C -0.009943 0.001384 0.560552 -0.057347 0.044610 -0.039171 3 C -0.030507 -0.017735 -0.066987 0.032202 -0.046206 -0.016747 4 C 0.011861 -0.004356 -0.008168 0.000081 0.003841 -0.001358 5 O 0.000222 0.000040 -0.000476 0.000025 -0.000086 0.000004 6 H -0.000053 -0.000002 0.000162 -0.000002 0.000007 -0.000008 7 H -0.002237 0.000019 0.000146 -0.000010 0.000015 -0.000011 8 H -0.000029 0.000040 0.001341 0.000001 -0.000027 0.000083 9 H -0.000216 -0.000210 -0.006859 -0.000081 -0.000075 0.001882 10 H 0.000190 0.001655 0.005147 -0.000381 0.001342 0.000206 11 C 0.404873 0.435875 -0.074583 -0.019872 -0.019208 0.025503 12 H -0.024635 -0.029523 -0.005227 0.002341 -0.000208 0.000034 13 H 0.559193 -0.030458 -0.006259 -0.000013 -0.000360 -0.000236 14 H -0.030458 0.531879 0.005119 0.000125 0.001885 -0.000368 15 H -0.006259 0.005119 0.595231 -0.006497 0.005527 -0.006324 16 H -0.000013 0.000125 -0.006497 0.552601 -0.030963 -0.022928 17 H -0.000360 0.001885 0.005527 -0.030963 0.537239 -0.031891 18 H -0.000236 -0.000368 -0.006324 -0.022928 -0.031891 0.558880 Mulliken charges: 1 1 C -0.580213 2 C 0.376827 3 C -0.180726 4 C -0.069806 5 O -0.496088 6 H 0.263749 7 H 0.105573 8 H 0.092740 9 H 0.082169 10 H 0.121018 11 C -0.493254 12 H 0.114805 13 H 0.112772 14 H 0.122786 15 H 0.068446 16 H 0.118600 17 H 0.124705 18 H 0.115899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.221009 2 C 0.445273 3 C 0.022460 4 C 0.128506 5 O -0.232339 11 C -0.142891 Electronic spatial extent (au): = 858.7879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4526 Y= -0.8799 Z= 1.0468 Tot= 1.9950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9158 YY= -38.4181 ZZ= -40.4458 XY= -3.4898 XZ= 2.6698 YZ= -0.6406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9893 YY= 3.5085 ZZ= 1.4808 XY= -3.4898 XZ= 2.6698 YZ= -0.6406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.2825 YYY= -3.7697 ZZZ= -0.5609 XYY= 12.4872 XXY= -10.5438 XXZ= 8.5841 XZZ= 2.7826 YZZ= -0.2806 YYZ= 1.0885 XYZ= -1.7780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -866.1764 YYYY= -242.1891 ZZZZ= -89.2178 XXXY= -46.4698 XXXZ= 13.8190 YYYX= -8.5283 YYYZ= -2.1601 ZZZX= 2.4866 ZZZY= -0.1115 XXYY= -157.9072 XXZZ= -151.7505 YYZZ= -57.7032 XXYZ= -2.9950 YYXZ= -0.6219 ZZXY= -0.8194 N-N= 2.529266748423D+02 E-N=-1.139748654648D+03 KE= 2.708958374999D+02 Calling FoFJK, ICntrl= 10002127 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 0.000504086 0.000412268 0.001108280 2 6 0.000533107 0.000072155 0.001089741 3 6 -0.000647956 -0.000160121 -0.000211751 4 6 -0.008123364 0.001077354 -0.002647091 5 8 0.003524850 -0.004788241 -0.002400501 6 1 -0.001520426 0.003874129 0.002377534 7 1 0.001191068 -0.001299066 -0.001736994 8 1 0.002309697 0.002352611 -0.001352903 9 1 -0.001538485 0.001297330 0.001067651 10 1 -0.001454465 -0.001040516 0.000465052 11 6 0.001309508 -0.000647843 -0.000171308 12 1 0.002239432 -0.000496530 0.000478948 13 1 0.000536068 -0.000462331 -0.002218349 14 1 -0.000074564 -0.002314471 0.000063561 15 1 0.001109562 0.001761946 -0.000549869 16 1 0.001869050 0.000130163 0.001408552 17 1 -0.000735626 -0.001402534 0.001769118 18 1 -0.001031540 0.001633697 0.001460329 ------------------------------------------------------------------- Cartesian Forces: Max 0.008123364 RMS 0.001969070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007416514 RMS 0.001785511 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00272 0.00289 0.00359 0.01372 Eigenvalues --- 0.03255 0.03408 0.04643 0.04732 0.04746 Eigenvalues --- 0.04872 0.05319 0.05406 0.05470 0.05487 Eigenvalues --- 0.05711 0.08701 0.11751 0.12475 0.13991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16663 0.17022 0.21953 Eigenvalues --- 0.22008 0.28406 0.28759 0.28869 0.29353 Eigenvalues --- 0.33263 0.33499 0.33521 0.33797 0.33911 Eigenvalues --- 0.33936 0.34060 0.34081 0.34084 0.34193 Eigenvalues --- 0.34352 0.41834 0.53378 RFO step: Lambda=-1.12128456D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03266965 RMS(Int)= 0.00026847 Iteration 2 RMS(Cart)= 0.00042660 RMS(Int)= 0.00003416 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90276 -0.00575 0.00000 -0.01983 -0.01983 2.88293 R2 2.07194 -0.00226 0.00000 -0.00660 -0.00660 2.06535 R3 2.07439 -0.00211 0.00000 -0.00620 -0.00620 2.06819 R4 2.07229 -0.00233 0.00000 -0.00682 -0.00682 2.06546 R5 2.91260 -0.00742 0.00000 -0.02601 -0.02601 2.88659 R6 2.90508 -0.00581 0.00000 -0.02013 -0.02013 2.88496 R7 2.08146 -0.00214 0.00000 -0.00637 -0.00637 2.07508 R8 2.89272 -0.00607 0.00000 -0.02058 -0.02058 2.87214 R9 2.08183 -0.00222 0.00000 -0.00659 -0.00659 2.07524 R10 2.07674 -0.00167 0.00000 -0.00492 -0.00492 2.07182 R11 2.69135 0.00191 0.00000 0.00455 0.00455 2.69591 R12 2.06740 -0.00235 0.00000 -0.00682 -0.00682 2.06058 R13 2.08592 -0.00344 0.00000 -0.01030 -0.01030 2.07562 R14 1.83302 -0.00474 0.00000 -0.00886 -0.00886 1.82416 R15 2.07188 -0.00225 0.00000 -0.00657 -0.00657 2.06531 R16 2.07006 -0.00225 0.00000 -0.00655 -0.00655 2.06351 R17 2.07481 -0.00207 0.00000 -0.00607 -0.00607 2.06874 A1 1.94088 -0.00050 0.00000 -0.00278 -0.00279 1.93809 A2 1.93561 -0.00131 0.00000 -0.00876 -0.00878 1.92683 A3 1.94488 -0.00052 0.00000 -0.00285 -0.00286 1.94202 A4 1.87836 0.00088 0.00000 0.00480 0.00478 1.88314 A5 1.88226 0.00067 0.00000 0.00536 0.00536 1.88762 A6 1.87902 0.00091 0.00000 0.00509 0.00507 1.88409 A7 1.92820 -0.00025 0.00000 -0.00782 -0.00795 1.92025 A8 1.92902 0.00024 0.00000 -0.00458 -0.00475 1.92427 A9 1.87913 0.00023 0.00000 0.01057 0.01060 1.88973 A10 1.96149 -0.00087 0.00000 -0.01215 -0.01224 1.94925 A11 1.88040 0.00041 0.00000 0.00751 0.00757 1.88797 A12 1.88248 0.00030 0.00000 0.00828 0.00832 1.89080 A13 2.00777 -0.00336 0.00000 -0.01806 -0.01810 1.98967 A14 1.89502 0.00083 0.00000 0.00363 0.00366 1.89868 A15 1.91819 0.00066 0.00000 -0.00198 -0.00204 1.91615 A16 1.88576 0.00119 0.00000 0.00733 0.00732 1.89309 A17 1.89536 0.00109 0.00000 0.00216 0.00205 1.89741 A18 1.85554 -0.00017 0.00000 0.00917 0.00914 1.86468 A19 1.96514 -0.00044 0.00000 -0.00366 -0.00368 1.96146 A20 1.93648 -0.00033 0.00000 -0.00085 -0.00084 1.93564 A21 1.91782 -0.00009 0.00000 -0.00248 -0.00250 1.91532 A22 1.83254 0.00049 0.00000 0.00424 0.00424 1.83679 A23 1.93861 -0.00014 0.00000 -0.00504 -0.00507 1.93354 A24 1.86953 0.00059 0.00000 0.00869 0.00869 1.87823 A25 1.87354 0.00126 0.00000 0.00780 0.00780 1.88134 A26 1.93458 -0.00055 0.00000 -0.00309 -0.00310 1.93148 A27 1.95986 -0.00046 0.00000 -0.00259 -0.00260 1.95726 A28 1.93356 -0.00125 0.00000 -0.00831 -0.00833 1.92523 A29 1.87473 0.00066 0.00000 0.00518 0.00518 1.87992 A30 1.87795 0.00088 0.00000 0.00495 0.00493 1.88288 A31 1.87986 0.00086 0.00000 0.00477 0.00475 1.88461 D1 3.10127 0.00063 0.00000 0.01515 0.01514 3.11642 D2 -0.99987 -0.00049 0.00000 -0.00939 -0.00939 -1.00926 D3 1.05218 0.00014 0.00000 0.00426 0.00426 1.05643 D4 -1.09240 0.00054 0.00000 0.01354 0.01353 -1.07887 D5 1.08964 -0.00058 0.00000 -0.01100 -0.01100 1.07864 D6 -3.14150 0.00005 0.00000 0.00264 0.00265 -3.13885 D7 1.00060 0.00046 0.00000 0.01218 0.01217 1.01278 D8 -3.10054 -0.00066 0.00000 -0.01236 -0.01235 -3.11290 D9 -1.04849 -0.00003 0.00000 0.00128 0.00129 -1.04720 D10 -2.99903 -0.00054 0.00000 -0.05055 -0.05050 -3.04952 D11 -0.88408 -0.00066 0.00000 -0.05054 -0.05051 -0.93459 D12 1.13882 -0.00004 0.00000 -0.03860 -0.03858 1.10024 D13 1.12069 -0.00004 0.00000 -0.02989 -0.02991 1.09078 D14 -3.04755 -0.00016 0.00000 -0.02989 -0.02992 -3.07747 D15 -1.02464 0.00046 0.00000 -0.01794 -0.01800 -1.04264 D16 -0.95071 -0.00016 0.00000 -0.03776 -0.03774 -0.98846 D17 1.16423 -0.00028 0.00000 -0.03776 -0.03775 1.12647 D18 -3.09605 0.00034 0.00000 -0.02581 -0.02583 -3.12188 D19 0.95463 0.00036 0.00000 0.00649 0.00647 0.96111 D20 3.05155 0.00051 0.00000 0.00920 0.00917 3.06073 D21 -1.12888 0.00043 0.00000 0.00771 0.00769 -1.12119 D22 3.11764 -0.00041 0.00000 -0.01598 -0.01595 3.10170 D23 -1.06862 -0.00026 0.00000 -0.01327 -0.01325 -1.08187 D24 1.03413 -0.00034 0.00000 -0.01475 -0.01473 1.01940 D25 -1.09535 -0.00023 0.00000 -0.00857 -0.00857 -1.10392 D26 1.00156 -0.00008 0.00000 -0.00586 -0.00587 0.99569 D27 3.10431 -0.00016 0.00000 -0.00735 -0.00735 3.09696 D28 3.12272 -0.00013 0.00000 -0.00664 -0.00665 3.11607 D29 -1.11227 -0.00002 0.00000 -0.00422 -0.00424 -1.11651 D30 0.95191 0.00045 0.00000 0.00443 0.00441 0.95632 D31 1.00275 0.00017 0.00000 -0.00474 -0.00471 0.99803 D32 3.05094 0.00028 0.00000 -0.00232 -0.00230 3.04864 D33 -1.16807 0.00074 0.00000 0.00633 0.00635 -1.16172 D34 -1.00297 -0.00081 0.00000 -0.02045 -0.02045 -1.02343 D35 1.04522 -0.00070 0.00000 -0.01803 -0.01804 1.02718 D36 3.10940 -0.00024 0.00000 -0.00938 -0.00939 3.10001 D37 -1.04592 0.00020 0.00000 0.01155 0.01154 -1.03438 D38 3.12843 0.00053 0.00000 0.01190 0.01190 3.14033 D39 1.11340 -0.00036 0.00000 0.00177 0.00178 1.11518 Item Value Threshold Converged? Maximum Force 0.007417 0.000450 NO RMS Force 0.001786 0.000300 NO Maximum Displacement 0.093028 0.001800 NO RMS Displacement 0.032768 0.001200 NO Predicted change in Energy=-5.704112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003518 0.011750 0.011588 2 6 0 0.003490 -0.019659 1.536848 3 6 0 1.438574 -0.013574 2.060114 4 6 0 1.547475 -0.171039 3.567878 5 8 0 2.901928 -0.194186 4.015251 6 1 0 3.343257 -0.935014 3.581410 7 1 0 1.090398 0.675311 4.081465 8 1 0 1.016580 -1.078650 3.885383 9 1 0 1.992147 -0.833758 1.583846 10 1 0 1.936605 0.918078 1.766868 11 6 0 -0.803420 1.152555 2.089554 12 1 0 -1.814112 1.155253 1.673674 13 1 0 -0.891874 1.114822 3.177275 14 1 0 -0.327292 2.101299 1.821936 15 1 0 -0.475649 -0.952662 1.862004 16 1 0 -1.015818 -0.017815 -0.381585 17 1 0 0.477384 0.929207 -0.351069 18 1 0 0.552963 -0.837548 -0.402466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525583 0.000000 3 C 2.501297 1.527518 0.000000 4 C 3.881290 2.555756 1.519870 0.000000 5 O 4.946969 3.817576 2.448793 1.426612 0.000000 6 H 4.979342 4.021462 2.605995 1.951583 0.965306 7 H 4.264448 2.852969 2.163712 1.090413 2.010485 8 H 4.149886 2.768290 2.155011 1.098370 2.086548 9 H 2.672363 2.149354 1.098169 2.138531 2.673665 10 H 2.763921 2.160832 1.096359 2.140382 2.687788 11 C 2.504101 1.526654 2.527303 3.076369 4.387667 12 H 2.715494 2.168598 3.477853 4.080114 5.435532 13 H 3.469879 2.186258 2.819985 2.785037 4.099834 14 H 2.784422 2.165446 2.765448 3.424410 4.528548 15 H 2.140965 1.098087 2.141351 2.759343 4.076738 16 H 1.092934 2.172413 3.462073 4.710860 5.891690 17 H 1.094439 2.165446 2.761617 4.208775 5.119100 18 H 1.092995 2.175271 2.743637 4.146917 5.044579 6 7 8 9 10 6 H 0.000000 7 H 2.813997 0.000000 8 H 2.350842 1.766431 0.000000 9 H 2.413714 3.054267 2.511728 0.000000 10 H 2.950455 2.476361 3.053109 1.762246 0.000000 11 C 4.876321 2.789627 3.393475 3.466464 2.768906 12 H 5.882783 3.803154 4.230224 4.295561 3.759364 13 H 4.722446 2.222641 2.992479 3.827997 3.166741 14 H 5.078177 3.024691 4.021925 3.748472 2.555049 15 H 4.188164 3.166830 2.517277 2.486268 3.054127 16 H 5.962224 4.983511 4.843865 3.684635 3.769422 17 H 5.210849 4.481921 4.719084 3.024310 2.571985 18 H 4.864824 4.762691 4.319574 2.452896 3.114916 11 12 13 14 15 11 C 0.000000 12 H 1.092915 0.000000 13 H 1.091964 1.764362 0.000000 14 H 1.094730 1.768508 1.768851 0.000000 15 H 2.142697 2.504048 2.485492 3.057825 0.000000 16 H 2.742518 2.497489 3.736805 3.133722 2.489862 17 H 2.765318 3.066209 3.789265 2.596777 3.057351 18 H 3.465609 3.726212 4.325950 3.789411 2.489803 16 17 18 16 H 0.000000 17 H 1.768455 0.000000 18 H 1.770161 1.769118 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -2.121605 -1.004420 -0.044084 2 6 0 -1.024932 -0.017950 0.345261 3 6 0 0.326000 -0.505759 -0.174678 4 6 0 1.503778 0.345331 0.270842 5 8 0 2.749983 -0.159479 -0.205982 6 1 0 2.854272 -1.056860 0.134089 7 1 0 1.429569 1.354929 -0.134380 8 1 0 1.509560 0.426416 1.366200 9 1 0 0.488600 -1.534381 0.173853 10 1 0 0.311494 -0.540258 -1.270398 11 6 0 -1.359654 1.377278 -0.176249 12 1 0 -2.346058 1.693088 0.172655 13 1 0 -0.635433 2.124815 0.154020 14 1 0 -1.373367 1.380554 -1.270887 15 1 0 -0.974510 0.025869 1.441314 16 1 0 -3.092663 -0.684175 0.341915 17 1 0 -2.200065 -1.077268 -1.133274 18 1 0 -1.912789 -2.003778 0.346196 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8980657 1.7406535 1.4935063 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.8268904626 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.87D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-5066/567314/Gau-30945.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002426 0.000796 0.002896 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -271.265889541 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0008 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 228 NOA= 19 NOB= 19 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.73739121D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Estimated scratch disk usage= 502313752 words. Actual scratch disk usage= 481626392 words. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3912133140D-01 E2= -0.1210515481D+00 alpha-beta T2 = 0.2376030291D+00 E2= -0.7776581643D+00 beta-beta T2 = 0.3912133140D-01 E2= -0.1210515481D+00 ANorm= 0.1147103174D+01 E2 = -0.1019761260D+01 EUMP2 = -0.27228565080137D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.88D-03 Max=2.12D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.57D-04 Max=5.46D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-04 Max=1.84D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.50D-05 Max=4.86D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.06D-05 Max=3.40D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.75D-06 Max=3.84D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.50D-06 Max=1.19D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.69D-07 Max=2.82D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-07 Max=1.10D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.61D-08 Max=2.62D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.06D-09 Max=8.42D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.39D-09 Max=1.92D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.61D-10 Max=3.92D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.85D-11 Max=7.59D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000593019 -0.000466958 -0.000663478 2 6 0.000130978 0.000418749 -0.000177967 3 6 0.000815261 -0.000331413 0.000562761 4 6 -0.001133486 -0.000455178 -0.000998031 5 8 0.001201666 -0.000195577 0.001218643 6 1 -0.000315745 0.000386875 -0.000030949 7 1 0.000961517 -0.000164855 0.000037032 8 1 0.000152169 0.000035911 0.000262105 9 1 0.000156837 0.000148992 0.000203475 10 1 -0.000147776 -0.000047312 -0.000287354 11 6 -0.000960702 0.000131097 0.000594778 12 1 -0.000082192 0.000272463 0.000099357 13 1 -0.000476767 0.000232717 -0.000299961 14 1 0.000129162 -0.000004342 -0.000044553 15 1 0.000137821 0.000020432 -0.000076936 16 1 0.000063646 -0.000033555 -0.000364329 17 1 -0.000022126 0.000011163 0.000170798 18 1 -0.000017244 0.000040790 -0.000205391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218643 RMS 0.000457127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001917161 RMS 0.000440053 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.83D-04 DEPred=-5.70D-04 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 5.0454D-01 4.1811D-01 Trust test= 8.46D-01 RLast= 1.39D-01 DXMaxT set to 4.18D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00272 0.00289 0.00357 0.01366 Eigenvalues --- 0.03374 0.03652 0.04644 0.04778 0.04809 Eigenvalues --- 0.04866 0.05357 0.05430 0.05540 0.05544 Eigenvalues --- 0.05672 0.08505 0.11784 0.12330 0.13973 Eigenvalues --- 0.15687 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16174 0.16630 0.16790 0.21826 Eigenvalues --- 0.22518 0.28555 0.28795 0.29126 0.32578 Eigenvalues --- 0.32692 0.33395 0.33511 0.33712 0.33835 Eigenvalues --- 0.33927 0.33992 0.34069 0.34083 0.34215 Eigenvalues --- 0.34596 0.41852 0.52863 RFO step: Lambda=-7.93264011D-05 EMin= 2.34960177D-03 Quartic linear search produced a step of -0.13003. Iteration 1 RMS(Cart)= 0.01487365 RMS(Int)= 0.00014113 Iteration 2 RMS(Cart)= 0.00015668 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88293 0.00105 0.00258 -0.00074 0.00184 2.88477 R2 2.06535 0.00007 0.00086 -0.00111 -0.00026 2.06509 R3 2.06819 -0.00006 0.00081 -0.00137 -0.00056 2.06763 R4 2.06546 0.00004 0.00089 -0.00125 -0.00036 2.06510 R5 2.88659 0.00192 0.00338 0.00074 0.00412 2.89071 R6 2.88496 0.00135 0.00262 0.00010 0.00272 2.88768 R7 2.07508 -0.00010 0.00083 -0.00152 -0.00069 2.07440 R8 2.87214 0.00059 0.00268 -0.00232 0.00036 2.87250 R9 2.07524 -0.00012 0.00086 -0.00161 -0.00075 2.07448 R10 2.07182 -0.00003 0.00064 -0.00105 -0.00041 2.07141 R11 2.69591 0.00121 -0.00059 0.00341 0.00282 2.69873 R12 2.06058 -0.00051 0.00089 -0.00264 -0.00176 2.05882 R13 2.07562 -0.00003 0.00134 -0.00210 -0.00076 2.07486 R14 1.82416 -0.00043 0.00115 -0.00244 -0.00129 1.82288 R15 2.06531 0.00004 0.00085 -0.00120 -0.00034 2.06497 R16 2.06351 -0.00027 0.00085 -0.00197 -0.00112 2.06239 R17 2.06874 0.00006 0.00079 -0.00103 -0.00024 2.06849 A1 1.93809 0.00053 0.00036 0.00263 0.00299 1.94108 A2 1.92683 -0.00038 0.00114 -0.00424 -0.00310 1.92373 A3 1.94202 0.00025 0.00037 0.00090 0.00127 1.94329 A4 1.88314 -0.00009 -0.00062 0.00027 -0.00035 1.88279 A5 1.88762 -0.00032 -0.00070 0.00009 -0.00061 1.88700 A6 1.88409 0.00000 -0.00066 0.00037 -0.00029 1.88381 A7 1.92025 -0.00006 0.00103 -0.00057 0.00048 1.92073 A8 1.92427 -0.00041 0.00062 -0.00170 -0.00107 1.92321 A9 1.88973 0.00004 -0.00138 -0.00139 -0.00277 1.88696 A10 1.94925 0.00075 0.00159 0.00375 0.00536 1.95461 A11 1.88797 -0.00026 -0.00098 -0.00077 -0.00176 1.88621 A12 1.89080 -0.00008 -0.00108 0.00055 -0.00053 1.89026 A13 1.98967 0.00110 0.00235 0.00138 0.00374 1.99341 A14 1.89868 -0.00016 -0.00048 -0.00021 -0.00069 1.89800 A15 1.91615 -0.00050 0.00027 -0.00182 -0.00156 1.91460 A16 1.89309 -0.00056 -0.00095 -0.00204 -0.00299 1.89010 A17 1.89741 -0.00004 -0.00027 0.00250 0.00225 1.89965 A18 1.86468 0.00011 -0.00119 0.00010 -0.00108 1.86360 A19 1.96146 0.00106 0.00048 0.00309 0.00357 1.96503 A20 1.93564 0.00013 0.00011 0.00098 0.00109 1.93673 A21 1.91532 0.00000 0.00033 0.00162 0.00195 1.91726 A22 1.83679 -0.00086 -0.00055 -0.00587 -0.00642 1.83037 A23 1.93354 -0.00051 0.00066 -0.00301 -0.00235 1.93119 A24 1.87823 0.00012 -0.00113 0.00294 0.00180 1.88002 A25 1.88134 -0.00035 -0.00101 -0.00038 -0.00139 1.87995 A26 1.93148 0.00031 0.00040 0.00081 0.00121 1.93269 A27 1.95726 0.00064 0.00034 0.00337 0.00371 1.96097 A28 1.92523 -0.00034 0.00108 -0.00363 -0.00254 1.92269 A29 1.87992 -0.00047 -0.00067 -0.00126 -0.00194 1.87798 A30 1.88288 -0.00008 -0.00064 -0.00026 -0.00089 1.88199 A31 1.88461 -0.00010 -0.00062 0.00090 0.00029 1.88490 D1 3.11642 -0.00029 -0.00197 -0.00475 -0.00671 3.10970 D2 -1.00926 0.00034 0.00122 -0.00155 -0.00033 -1.00959 D3 1.05643 0.00004 -0.00055 -0.00268 -0.00324 1.05320 D4 -1.07887 -0.00031 -0.00176 -0.00549 -0.00725 -1.08612 D5 1.07864 0.00032 0.00143 -0.00229 -0.00087 1.07778 D6 -3.13885 0.00001 -0.00034 -0.00343 -0.00377 3.14056 D7 1.01278 -0.00041 -0.00158 -0.00725 -0.00884 1.00394 D8 -3.11290 0.00023 0.00161 -0.00405 -0.00245 -3.11535 D9 -1.04720 -0.00008 -0.00017 -0.00519 -0.00536 -1.05256 D10 -3.04952 0.00020 0.00657 -0.00487 0.00169 -3.04783 D11 -0.93459 0.00009 0.00657 -0.00672 -0.00016 -0.93475 D12 1.10024 -0.00015 0.00502 -0.00774 -0.00272 1.09752 D13 1.09078 0.00025 0.00389 -0.00489 -0.00100 1.08979 D14 -3.07747 0.00014 0.00389 -0.00673 -0.00284 -3.08031 D15 -1.04264 -0.00010 0.00234 -0.00775 -0.00540 -1.04804 D16 -0.98846 0.00006 0.00491 -0.00732 -0.00241 -0.99087 D17 1.12647 -0.00004 0.00491 -0.00917 -0.00426 1.12221 D18 -3.12188 -0.00028 0.00336 -0.01018 -0.00682 -3.12870 D19 0.96111 -0.00027 -0.00084 -0.02944 -0.03028 0.93082 D20 3.06073 -0.00022 -0.00119 -0.02821 -0.02940 3.03132 D21 -1.12119 -0.00015 -0.00100 -0.02732 -0.02832 -1.14951 D22 3.10170 -0.00011 0.00207 -0.02878 -0.02671 3.07499 D23 -1.08187 -0.00007 0.00172 -0.02755 -0.02583 -1.10770 D24 1.01940 0.00001 0.00192 -0.02665 -0.02474 0.99466 D25 -1.10392 -0.00003 0.00111 -0.02712 -0.02600 -1.12993 D26 0.99569 0.00001 0.00076 -0.02589 -0.02512 0.97057 D27 3.09696 0.00009 0.00096 -0.02499 -0.02403 3.07293 D28 3.11607 0.00007 0.00087 -0.01922 -0.01835 3.09772 D29 -1.11651 -0.00025 0.00055 -0.02396 -0.02342 -1.13993 D30 0.95632 -0.00002 -0.00057 -0.01870 -0.01928 0.93704 D31 0.99803 -0.00004 0.00061 -0.01838 -0.01777 0.98026 D32 3.04864 -0.00036 0.00030 -0.02313 -0.02284 3.02580 D33 -1.16172 -0.00013 -0.00083 -0.01787 -0.01870 -1.18041 D34 -1.02343 0.00015 0.00266 -0.01875 -0.01608 -1.03951 D35 1.02718 -0.00017 0.00235 -0.02349 -0.02115 1.00603 D36 3.10001 0.00006 0.00122 -0.01823 -0.01701 3.08300 D37 -1.03438 0.00004 -0.00150 0.00726 0.00576 -1.02863 D38 3.14033 -0.00017 -0.00155 0.00809 0.00655 -3.13630 D39 1.11518 0.00043 -0.00023 0.00937 0.00913 1.12431 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.068905 0.001800 NO RMS Displacement 0.014861 0.001200 NO Predicted change in Energy=-5.032692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002261 0.010271 0.011920 2 6 0 0.003319 -0.018044 1.538213 3 6 0 1.440555 -0.009321 2.061905 4 6 0 1.555725 -0.165647 3.569512 5 8 0 2.912053 -0.210344 4.014325 6 1 0 3.340063 -0.955801 3.576598 7 1 0 1.120585 0.690135 4.084551 8 1 0 1.012084 -1.062712 3.893949 9 1 0 1.994057 -0.829866 1.587100 10 1 0 1.936856 0.921382 1.763562 11 6 0 -0.813118 1.150818 2.087991 12 1 0 -1.813978 1.163705 1.649605 13 1 0 -0.928337 1.103047 3.172211 14 1 0 -0.326817 2.099865 1.841065 15 1 0 -0.471622 -0.953047 1.862558 16 1 0 -1.015727 -0.027942 -0.383614 17 1 0 0.468668 0.931648 -0.349571 18 1 0 0.559530 -0.833778 -0.401907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526556 0.000000 3 C 2.504298 1.529698 0.000000 4 C 3.885956 2.560845 1.520060 0.000000 5 O 4.953262 3.824767 2.453092 1.428104 0.000000 6 H 4.978066 4.020978 2.607346 1.951475 0.964626 7 H 4.277754 2.869431 2.163957 1.089483 2.006278 8 H 4.152250 2.767387 2.156295 1.097967 2.085882 9 H 2.674747 2.150461 1.097770 2.136183 2.667948 10 H 2.764241 2.161451 1.096143 2.142043 2.701434 11 C 2.505147 1.528092 2.534886 3.088593 4.409130 12 H 2.703913 2.170601 3.483958 4.099771 5.460337 13 H 3.470966 2.189697 2.842848 2.817445 4.145208 14 H 2.796509 2.164774 2.760623 3.415265 4.533255 15 H 2.139487 1.097724 2.141676 2.764747 4.078108 16 H 1.092798 2.175310 3.466155 4.717895 5.899373 17 H 1.094142 2.163838 2.764996 4.212477 5.130094 18 H 1.092804 2.176892 2.743412 4.148611 5.042435 6 7 8 9 10 6 H 0.000000 7 H 2.809484 0.000000 8 H 2.351941 1.766515 0.000000 9 H 2.405347 3.051330 2.517944 0.000000 10 H 2.963090 2.471186 3.054567 1.761045 0.000000 11 C 4.889040 2.817391 3.390069 3.471921 2.778535 12 H 5.896588 3.842511 4.240359 4.298763 3.760381 13 H 4.756219 2.280558 2.996106 3.845661 3.197909 14 H 5.078896 3.019195 4.001110 3.746235 2.553242 15 H 4.179340 3.189423 2.517928 2.484073 3.053530 16 H 5.959623 5.004394 4.845649 3.685864 3.772178 17 H 5.217488 4.488291 4.720195 3.029924 2.573133 18 H 4.855385 4.771310 4.325691 2.452353 3.109159 11 12 13 14 15 11 C 0.000000 12 H 1.092734 0.000000 13 H 1.091371 1.762489 0.000000 14 H 1.094600 1.767682 1.768451 0.000000 15 H 2.143289 2.515534 2.480181 3.056419 0.000000 16 H 2.745789 2.488214 3.732380 3.154577 2.489410 17 H 2.762738 3.043194 3.792617 2.606993 3.054461 18 H 3.467330 3.719164 4.328898 3.797735 2.491044 16 17 18 16 H 0.000000 17 H 1.767880 0.000000 18 H 1.769503 1.768537 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -2.119226 -1.011465 -0.041573 2 6 0 -1.025455 -0.018737 0.343823 3 6 0 0.328665 -0.501180 -0.179229 4 6 0 1.507101 0.351817 0.261526 5 8 0 2.758041 -0.161416 -0.198064 6 1 0 2.854896 -1.055178 0.151669 7 1 0 1.443255 1.353572 -0.162012 8 1 0 1.507422 0.450768 1.355025 9 1 0 0.496563 -1.528036 0.170736 10 1 0 0.309349 -0.539391 -1.274536 11 6 0 -1.374022 1.376706 -0.172225 12 1 0 -2.372533 1.673135 0.158189 13 1 0 -0.671956 2.135792 0.177036 14 1 0 -1.366367 1.386994 -1.266750 15 1 0 -0.972327 0.022200 1.439496 16 1 0 -3.090882 -0.701335 0.350743 17 1 0 -2.202547 -1.078496 -1.130477 18 1 0 -1.901586 -2.011537 0.341455 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8920912 1.7334044 1.4866075 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.5433145904 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.90D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-5066/567314/Gau-30945.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000406 0.000040 -0.001363 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -271.266038789 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0008 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 228 NOA= 19 NOB= 19 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.73140533D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Estimated scratch disk usage= 502218108 words. Actual scratch disk usage= 481516924 words. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3912075757D-01 E2= -0.1210142026D+00 alpha-beta T2 = 0.2376553590D+00 E2= -0.7776288991D+00 beta-beta T2 = 0.3912075757D-01 E2= -0.1210142026D+00 ANorm= 0.1147125483D+01 E2 = -0.1019657304D+01 EUMP2 = -0.27228569609288D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.88D-03 Max=2.15D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.57D-04 Max=5.50D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.05D-04 Max=1.87D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.53D-05 Max=4.85D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.07D-05 Max=3.38D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.75D-06 Max=3.86D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.50D-06 Max=1.31D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.68D-07 Max=2.72D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-07 Max=1.14D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.60D-08 Max=2.54D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.08D-09 Max=8.51D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.39D-09 Max=1.84D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.59D-10 Max=3.90D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.79D-11 Max=7.75D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000027110 0.000001334 -0.000210037 2 6 -0.000225825 -0.000173961 0.000037352 3 6 0.000283649 -0.000123409 0.000222672 4 6 -0.000671701 0.000002542 -0.000279322 5 8 0.000374078 0.000159397 0.000474486 6 1 0.000162918 -0.000195939 -0.000292910 7 1 -0.000140556 0.000269600 0.000099976 8 1 -0.000057898 -0.000102899 0.000096843 9 1 0.000068523 -0.000072418 -0.000139188 10 1 0.000007921 0.000077930 -0.000158655 11 6 0.000105045 0.000052246 0.000096761 12 1 -0.000118595 -0.000000382 -0.000051041 13 1 0.000059073 -0.000012417 0.000295519 14 1 0.000029619 0.000216521 -0.000028272 15 1 0.000008401 -0.000171876 0.000145602 16 1 -0.000069541 -0.000024086 -0.000037815 17 1 0.000066349 0.000173653 -0.000163591 18 1 0.000091430 -0.000075836 -0.000108380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671701 RMS 0.000185279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567707 RMS 0.000153160 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.53D-05 DEPred=-5.03D-05 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 7.0318D-01 3.0956D-01 Trust test= 9.00D-01 RLast= 1.03D-01 DXMaxT set to 4.18D-01 ITU= 1 1 0 Eigenvalues --- 0.00200 0.00286 0.00305 0.00368 0.01316 Eigenvalues --- 0.03378 0.03624 0.04710 0.04761 0.04825 Eigenvalues --- 0.04945 0.05331 0.05422 0.05551 0.05566 Eigenvalues --- 0.05634 0.08511 0.11778 0.12323 0.13993 Eigenvalues --- 0.15848 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.16090 0.16823 0.17329 0.21551 Eigenvalues --- 0.24334 0.28696 0.28884 0.29143 0.32011 Eigenvalues --- 0.33196 0.33495 0.33552 0.33795 0.33921 Eigenvalues --- 0.33981 0.34067 0.34078 0.34116 0.34267 Eigenvalues --- 0.35394 0.40439 0.53595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.30044170D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91555 0.08445 Iteration 1 RMS(Cart)= 0.01069398 RMS(Int)= 0.00004573 Iteration 2 RMS(Cart)= 0.00006242 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88477 0.00052 -0.00016 0.00208 0.00192 2.88670 R2 2.06509 0.00008 0.00002 0.00011 0.00013 2.06522 R3 2.06763 0.00023 0.00005 0.00042 0.00047 2.06810 R4 2.06510 0.00015 0.00003 0.00026 0.00029 2.06539 R5 2.89071 0.00003 -0.00035 0.00118 0.00084 2.89155 R6 2.88768 0.00027 -0.00023 0.00154 0.00131 2.88899 R7 2.07440 0.00019 0.00006 0.00028 0.00034 2.07473 R8 2.87250 0.00006 -0.00003 0.00020 0.00017 2.87267 R9 2.07448 0.00015 0.00006 0.00016 0.00022 2.07471 R10 2.07141 0.00011 0.00003 0.00017 0.00020 2.07161 R11 2.69873 0.00057 -0.00024 0.00205 0.00181 2.70054 R12 2.05882 0.00032 0.00015 0.00030 0.00045 2.05927 R13 2.07486 0.00014 0.00006 0.00013 0.00019 2.07505 R14 1.82288 0.00036 0.00011 0.00020 0.00031 1.82319 R15 2.06497 0.00013 0.00003 0.00022 0.00025 2.06522 R16 2.06239 0.00029 0.00009 0.00041 0.00051 2.06290 R17 2.06849 0.00021 0.00002 0.00046 0.00048 2.06897 A1 1.94108 -0.00002 -0.00025 0.00067 0.00041 1.94149 A2 1.92373 0.00012 0.00026 -0.00019 0.00007 1.92381 A3 1.94329 0.00006 -0.00011 0.00069 0.00058 1.94387 A4 1.88279 -0.00005 0.00003 -0.00038 -0.00035 1.88244 A5 1.88700 -0.00003 0.00005 -0.00041 -0.00036 1.88664 A6 1.88381 -0.00008 0.00002 -0.00045 -0.00042 1.88338 A7 1.92073 0.00011 -0.00004 0.00073 0.00070 1.92143 A8 1.92321 0.00018 0.00009 0.00096 0.00105 1.92426 A9 1.88696 -0.00002 0.00023 0.00070 0.00093 1.88789 A10 1.95461 -0.00031 -0.00045 -0.00074 -0.00119 1.95342 A11 1.88621 0.00000 0.00015 -0.00160 -0.00145 1.88476 A12 1.89026 0.00004 0.00005 -0.00007 -0.00003 1.89023 A13 1.99341 -0.00052 -0.00032 -0.00124 -0.00155 1.99186 A14 1.89800 0.00013 0.00006 0.00058 0.00064 1.89864 A15 1.91460 0.00007 0.00013 -0.00122 -0.00109 1.91351 A16 1.89010 0.00025 0.00025 0.00115 0.00141 1.89150 A17 1.89965 0.00020 -0.00019 0.00115 0.00096 1.90061 A18 1.86360 -0.00010 0.00009 -0.00035 -0.00026 1.86335 A19 1.96503 -0.00007 -0.00030 0.00070 0.00040 1.96542 A20 1.93673 -0.00001 -0.00009 0.00027 0.00018 1.93691 A21 1.91726 0.00004 -0.00016 0.00073 0.00056 1.91783 A22 1.83037 0.00005 0.00054 -0.00152 -0.00097 1.82940 A23 1.93119 0.00000 0.00020 -0.00086 -0.00067 1.93052 A24 1.88002 -0.00001 -0.00015 0.00059 0.00043 1.88046 A25 1.87995 -0.00007 0.00012 -0.00079 -0.00067 1.87928 A26 1.93269 0.00000 -0.00010 0.00042 0.00031 1.93301 A27 1.96097 -0.00009 -0.00031 0.00049 0.00018 1.96114 A28 1.92269 0.00011 0.00021 -0.00014 0.00007 1.92276 A29 1.87798 0.00005 0.00016 -0.00024 -0.00008 1.87790 A30 1.88199 -0.00004 0.00008 -0.00036 -0.00029 1.88170 A31 1.88490 -0.00003 -0.00002 -0.00020 -0.00023 1.88467 D1 3.10970 0.00006 0.00057 -0.00646 -0.00589 3.10381 D2 -1.00959 -0.00013 0.00003 -0.00623 -0.00620 -1.01579 D3 1.05320 0.00001 0.00027 -0.00536 -0.00509 1.04811 D4 -1.08612 0.00006 0.00061 -0.00663 -0.00601 -1.09213 D5 1.07778 -0.00013 0.00007 -0.00640 -0.00632 1.07145 D6 3.14056 0.00001 0.00032 -0.00553 -0.00521 3.13536 D7 1.00394 0.00007 0.00075 -0.00687 -0.00612 0.99782 D8 -3.11535 -0.00012 0.00021 -0.00664 -0.00643 -3.12178 D9 -1.05256 0.00002 0.00045 -0.00577 -0.00531 -1.05787 D10 -3.04783 -0.00006 -0.00014 -0.01740 -0.01754 -3.06538 D11 -0.93475 0.00000 0.00001 -0.01633 -0.01631 -0.95106 D12 1.09752 -0.00001 0.00023 -0.01709 -0.01686 1.08066 D13 1.08979 -0.00016 0.00008 -0.01865 -0.01856 1.07123 D14 -3.08031 -0.00010 0.00024 -0.01757 -0.01733 -3.09764 D15 -1.04804 -0.00011 0.00046 -0.01834 -0.01788 -1.06592 D16 -0.99087 -0.00002 0.00020 -0.01708 -0.01688 -1.00775 D17 1.12221 0.00004 0.00036 -0.01601 -0.01565 1.10657 D18 -3.12870 0.00003 0.00058 -0.01677 -0.01620 3.13829 D19 0.93082 0.00004 0.00256 -0.00104 0.00152 0.93234 D20 3.03132 0.00004 0.00248 -0.00073 0.00175 3.03308 D21 -1.14951 0.00002 0.00239 -0.00076 0.00163 -1.14788 D22 3.07499 0.00010 0.00226 0.00008 0.00233 3.07732 D23 -1.10770 0.00010 0.00218 0.00039 0.00257 -1.10513 D24 0.99466 0.00008 0.00209 0.00036 0.00244 0.99710 D25 -1.12993 -0.00007 0.00220 -0.00239 -0.00020 -1.13012 D26 0.97057 -0.00006 0.00212 -0.00208 0.00004 0.97061 D27 3.07293 -0.00008 0.00203 -0.00211 -0.00008 3.07284 D28 3.09772 0.00003 0.00155 -0.00353 -0.00198 3.09574 D29 -1.13993 0.00004 0.00198 -0.00481 -0.00283 -1.14276 D30 0.93704 0.00005 0.00163 -0.00345 -0.00182 0.93522 D31 0.98026 0.00003 0.00150 -0.00429 -0.00279 0.97747 D32 3.02580 0.00004 0.00193 -0.00557 -0.00364 3.02216 D33 -1.18041 0.00005 0.00158 -0.00421 -0.00263 -1.18304 D34 -1.03951 -0.00008 0.00136 -0.00511 -0.00376 -1.04326 D35 1.00603 -0.00007 0.00179 -0.00639 -0.00461 1.00143 D36 3.08300 -0.00006 0.00144 -0.00503 -0.00359 3.07941 D37 -1.02863 0.00008 -0.00049 0.00734 0.00686 -1.02177 D38 -3.13630 0.00010 -0.00055 0.00759 0.00704 -3.12926 D39 1.12431 0.00008 -0.00077 0.00815 0.00738 1.13169 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.034644 0.001800 NO RMS Displacement 0.010696 0.001200 NO Predicted change in Energy=-8.181544D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002317 0.015196 0.008067 2 6 0 0.004371 -0.021780 1.535192 3 6 0 1.442001 -0.016083 2.059137 4 6 0 1.553736 -0.156905 3.568623 5 8 0 2.909746 -0.207902 4.016795 6 1 0 3.333652 -0.958121 3.582867 7 1 0 1.125596 0.708467 4.073910 8 1 0 1.002560 -1.045966 3.902582 9 1 0 1.991555 -0.844185 1.592665 10 1 0 1.942788 0.909077 1.750830 11 6 0 -0.811363 1.144262 2.093861 12 1 0 -1.813478 1.159700 1.658108 13 1 0 -0.923881 1.090548 3.178357 14 1 0 -0.325874 2.095081 1.851069 15 1 0 -0.469565 -0.958865 1.855573 16 1 0 -1.015546 -0.026732 -0.387605 17 1 0 0.463099 0.941569 -0.348592 18 1 0 0.564442 -0.822994 -0.411463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527573 0.000000 3 C 2.506104 1.530141 0.000000 4 C 3.887682 2.560006 1.520152 0.000000 5 O 4.957096 3.825466 2.454280 1.429063 0.000000 6 H 4.982402 4.019181 2.605289 1.951987 0.964790 7 H 4.274746 2.869755 2.164346 1.089720 2.006536 8 H 4.158580 2.765840 2.156862 1.098067 2.086325 9 H 2.684503 2.151407 1.097888 2.137393 2.669145 10 H 2.757113 2.161123 1.096249 2.142907 2.705041 11 C 2.507469 1.528786 2.534809 3.075980 4.401439 12 H 2.707330 2.171539 3.484456 4.089211 5.453676 13 H 3.473465 2.190643 2.841599 2.801256 4.133478 14 H 2.798265 2.165627 2.761465 3.399172 4.523642 15 H 2.141202 1.097902 2.141113 2.769734 4.081001 16 H 1.092868 2.176558 3.467881 4.719099 5.902497 17 H 1.094391 2.164974 2.769929 4.211972 5.134585 18 H 1.092956 2.178323 2.743188 4.154932 5.048589 6 7 8 9 10 6 H 0.000000 7 H 2.809654 0.000000 8 H 2.354554 1.767067 0.000000 9 H 2.403145 3.052407 2.520822 0.000000 10 H 2.962649 2.470779 3.055529 1.761057 0.000000 11 C 4.880400 2.803983 3.370294 3.472963 2.785377 12 H 5.889212 3.831171 4.222877 4.300944 3.765759 13 H 4.742074 2.268999 2.966541 3.841534 3.207578 14 H 5.070829 2.995077 3.979902 3.751871 2.561929 15 H 4.177081 3.200868 2.522892 2.477779 3.052807 16 H 5.962186 5.003011 4.849463 3.692203 3.768340 17 H 5.225444 4.477920 4.723748 3.048537 2.568679 18 H 4.862248 4.772718 4.341963 2.460413 3.094418 11 12 13 14 15 11 C 0.000000 12 H 1.092865 0.000000 13 H 1.091640 1.762760 0.000000 14 H 1.094854 1.767806 1.768727 0.000000 15 H 2.144004 2.516627 2.481180 3.057328 0.000000 16 H 2.751471 2.495848 3.738021 3.160601 2.489741 17 H 2.762411 3.042569 3.792793 2.606065 3.056118 18 H 3.469811 3.724071 4.331692 3.798273 2.495413 16 17 18 16 H 0.000000 17 H 1.767914 0.000000 18 H 1.769454 1.768589 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -2.125083 -1.006415 -0.045098 2 6 0 -1.026401 -0.019539 0.345355 3 6 0 0.327697 -0.508377 -0.173089 4 6 0 1.504647 0.353509 0.254466 5 8 0 2.757693 -0.164783 -0.196609 6 1 0 2.852752 -1.055181 0.162520 7 1 0 1.439884 1.348308 -0.185614 8 1 0 1.505051 0.470009 1.346336 9 1 0 0.497241 -1.530486 0.190100 10 1 0 0.305675 -0.561436 -1.267832 11 6 0 -1.363886 1.379425 -0.170584 12 1 0 -2.361193 1.682986 0.157414 13 1 0 -0.657135 2.133489 0.180937 14 1 0 -1.353484 1.390657 -1.265331 15 1 0 -0.975592 0.020157 1.441362 16 1 0 -3.095603 -0.694664 0.348936 17 1 0 -2.209138 -1.067458 -1.134548 18 1 0 -1.911851 -2.009739 0.332297 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8893753 1.7349530 1.4868597 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.5216362001 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.88D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-5066/567314/Gau-30945.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000940 0.000150 0.001072 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -271.265950979 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0009 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 228 NOA= 19 NOB= 19 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.74104434D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Estimated scratch disk usage= 501613524 words. Actual scratch disk usage= 480966100 words. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3913535317D-01 E2= -0.1210201554D+00 alpha-beta T2 = 0.2377583256D+00 E2= -0.7777127498D+00 beta-beta T2 = 0.3913535317D-01 E2= -0.1210201554D+00 ANorm= 0.1147183086D+01 E2 = -0.1019753061D+01 EUMP2 = -0.27228570403982D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.88D-03 Max=2.13D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.58D-04 Max=5.45D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-04 Max=1.89D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.55D-05 Max=4.93D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.07D-05 Max=3.35D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.76D-06 Max=3.90D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.50D-06 Max=1.33D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.69D-07 Max=2.78D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-07 Max=1.14D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.62D-08 Max=2.54D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.10D-09 Max=8.43D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.40D-09 Max=1.80D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.62D-10 Max=3.89D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.82D-11 Max=7.79D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000071577 0.000090575 0.000181013 2 6 -0.000193363 -0.000143924 0.000005466 3 6 0.000101581 0.000103134 0.000065284 4 6 -0.000097416 0.000054922 -0.000038933 5 8 -0.000009728 0.000036800 0.000136094 6 1 0.000115210 -0.000107749 -0.000190942 7 1 -0.000073538 0.000075367 -0.000033084 8 1 -0.000058732 -0.000040069 0.000041173 9 1 -0.000019600 -0.000034567 -0.000080212 10 1 0.000044583 0.000052755 0.000002954 11 6 0.000140734 -0.000003118 -0.000137822 12 1 -0.000027097 -0.000026666 -0.000066333 13 1 0.000042775 -0.000073246 0.000051123 14 1 0.000000225 0.000076063 0.000012573 15 1 -0.000046064 -0.000034974 0.000013476 16 1 -0.000053665 -0.000015035 0.000056975 17 1 0.000015713 0.000038392 -0.000040811 18 1 0.000046805 -0.000048659 0.000022006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193363 RMS 0.000078789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220285 RMS 0.000062864 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.95D-06 DEPred=-8.18D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 5.67D-02 DXNew= 7.0318D-01 1.7024D-01 Trust test= 9.71D-01 RLast= 5.67D-02 DXMaxT set to 4.18D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00184 0.00281 0.00311 0.00394 0.01155 Eigenvalues --- 0.03459 0.03667 0.04750 0.04797 0.04856 Eigenvalues --- 0.04966 0.05345 0.05426 0.05549 0.05565 Eigenvalues --- 0.05641 0.08439 0.11857 0.12466 0.13992 Eigenvalues --- 0.15949 0.15950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16572 0.16918 0.17336 0.22101 Eigenvalues --- 0.23686 0.28724 0.28969 0.29919 0.33077 Eigenvalues --- 0.33435 0.33513 0.33672 0.33857 0.33936 Eigenvalues --- 0.33973 0.34016 0.34070 0.34092 0.34252 Eigenvalues --- 0.35372 0.39619 0.53423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.98859323D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97050 0.02951 -0.00001 Iteration 1 RMS(Cart)= 0.00278296 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88670 -0.00022 -0.00006 -0.00023 -0.00029 2.88641 R2 2.06522 0.00003 0.00000 0.00009 0.00008 2.06531 R3 2.06810 0.00005 -0.00001 0.00023 0.00021 2.06831 R4 2.06539 0.00005 -0.00001 0.00019 0.00018 2.06557 R5 2.89155 -0.00003 -0.00002 0.00018 0.00015 2.89170 R6 2.88899 -0.00016 -0.00004 -0.00015 -0.00019 2.88880 R7 2.07473 0.00005 -0.00001 0.00019 0.00018 2.07492 R8 2.87267 -0.00010 -0.00001 -0.00033 -0.00033 2.87234 R9 2.07471 0.00005 -0.00001 0.00015 0.00015 2.07485 R10 2.07161 0.00006 -0.00001 0.00020 0.00020 2.07181 R11 2.70054 0.00009 -0.00005 0.00078 0.00073 2.70127 R12 2.05927 0.00007 -0.00001 0.00023 0.00022 2.05949 R13 2.07505 0.00007 -0.00001 0.00020 0.00020 2.07524 R14 1.82319 0.00022 -0.00001 0.00040 0.00039 1.82358 R15 2.06522 0.00005 -0.00001 0.00017 0.00017 2.06538 R16 2.06290 0.00005 -0.00002 0.00021 0.00019 2.06309 R17 2.06897 0.00006 -0.00001 0.00027 0.00026 2.06923 A1 1.94149 -0.00010 -0.00001 -0.00047 -0.00048 1.94101 A2 1.92381 0.00007 0.00000 0.00038 0.00038 1.92419 A3 1.94387 -0.00006 -0.00002 -0.00019 -0.00021 1.94366 A4 1.88244 0.00003 0.00001 0.00014 0.00015 1.88260 A5 1.88664 0.00007 0.00001 0.00012 0.00013 1.88677 A6 1.88338 0.00001 0.00001 0.00004 0.00005 1.88343 A7 1.92143 -0.00005 -0.00002 -0.00045 -0.00047 1.92095 A8 1.92426 0.00000 -0.00003 -0.00012 -0.00016 1.92410 A9 1.88789 0.00001 -0.00003 0.00038 0.00035 1.88824 A10 1.95342 0.00001 0.00004 -0.00036 -0.00032 1.95309 A11 1.88476 0.00003 0.00004 0.00020 0.00024 1.88500 A12 1.89023 0.00000 0.00000 0.00041 0.00041 1.89064 A13 1.99186 -0.00008 0.00005 -0.00073 -0.00068 1.99117 A14 1.89864 -0.00005 -0.00002 -0.00065 -0.00067 1.89796 A15 1.91351 0.00007 0.00003 0.00031 0.00034 1.91384 A16 1.89150 0.00007 -0.00004 0.00051 0.00047 1.89197 A17 1.90061 0.00001 -0.00003 0.00061 0.00058 1.90119 A18 1.86335 -0.00001 0.00001 -0.00001 0.00000 1.86335 A19 1.96542 -0.00017 -0.00001 -0.00055 -0.00057 1.96486 A20 1.93691 -0.00001 -0.00001 0.00002 0.00002 1.93693 A21 1.91783 0.00003 -0.00002 0.00011 0.00009 1.91792 A22 1.82940 0.00012 0.00003 0.00051 0.00054 1.82993 A23 1.93052 0.00005 0.00002 -0.00029 -0.00027 1.93026 A24 1.88046 -0.00001 -0.00001 0.00024 0.00023 1.88069 A25 1.87928 -0.00003 0.00002 -0.00036 -0.00034 1.87894 A26 1.93301 -0.00006 -0.00001 -0.00029 -0.00030 1.93271 A27 1.96114 -0.00012 -0.00001 -0.00063 -0.00064 1.96050 A28 1.92276 0.00010 0.00000 0.00057 0.00056 1.92332 A29 1.87790 0.00008 0.00000 0.00026 0.00027 1.87816 A30 1.88170 0.00000 0.00001 0.00001 0.00002 1.88172 A31 1.88467 0.00002 0.00001 0.00011 0.00012 1.88479 D1 3.10381 0.00000 0.00017 -0.00332 -0.00314 3.10066 D2 -1.01579 -0.00003 0.00018 -0.00417 -0.00399 -1.01978 D3 1.04811 -0.00002 0.00015 -0.00352 -0.00337 1.04474 D4 -1.09213 0.00001 0.00018 -0.00319 -0.00301 -1.09515 D5 1.07145 -0.00002 0.00019 -0.00404 -0.00386 1.06760 D6 3.13536 -0.00001 0.00015 -0.00339 -0.00324 3.13212 D7 0.99782 0.00002 0.00018 -0.00301 -0.00283 0.99499 D8 -3.12178 0.00000 0.00019 -0.00387 -0.00368 -3.12546 D9 -1.05787 0.00001 0.00016 -0.00322 -0.00306 -1.06093 D10 -3.06538 0.00000 0.00052 -0.00020 0.00032 -3.06506 D11 -0.95106 0.00000 0.00048 -0.00050 -0.00002 -0.95108 D12 1.08066 0.00000 0.00050 -0.00070 -0.00021 1.08045 D13 1.07123 0.00003 0.00055 0.00054 0.00109 1.07231 D14 -3.09764 0.00003 0.00051 0.00024 0.00075 -3.09690 D15 -1.06592 0.00003 0.00053 0.00003 0.00056 -1.06537 D16 -1.00775 0.00000 0.00050 0.00012 0.00062 -1.00713 D17 1.10657 0.00000 0.00046 -0.00018 0.00028 1.10685 D18 3.13829 0.00000 0.00048 -0.00039 0.00009 3.13838 D19 0.93234 0.00003 -0.00005 -0.00219 -0.00223 0.93011 D20 3.03308 0.00001 -0.00005 -0.00249 -0.00254 3.03054 D21 -1.14788 0.00001 -0.00005 -0.00238 -0.00243 -1.15030 D22 3.07732 -0.00003 -0.00007 -0.00311 -0.00318 3.07414 D23 -1.10513 -0.00005 -0.00008 -0.00341 -0.00348 -1.10861 D24 0.99710 -0.00004 -0.00007 -0.00330 -0.00337 0.99373 D25 -1.13012 0.00002 0.00001 -0.00282 -0.00282 -1.13294 D26 0.97061 -0.00001 0.00000 -0.00312 -0.00312 0.96749 D27 3.07284 0.00000 0.00000 -0.00301 -0.00301 3.06984 D28 3.09574 -0.00007 0.00006 -0.00539 -0.00533 3.09041 D29 -1.14276 -0.00003 0.00008 -0.00509 -0.00500 -1.14776 D30 0.93522 -0.00003 0.00005 -0.00470 -0.00465 0.93058 D31 0.97747 0.00000 0.00008 -0.00444 -0.00436 0.97311 D32 3.02216 0.00003 0.00011 -0.00414 -0.00403 3.01813 D33 -1.18304 0.00003 0.00008 -0.00376 -0.00368 -1.18672 D34 -1.04326 -0.00003 0.00011 -0.00504 -0.00493 -1.04819 D35 1.00143 0.00000 0.00014 -0.00474 -0.00460 0.99683 D36 3.07941 0.00000 0.00011 -0.00435 -0.00425 3.07516 D37 -1.02177 0.00007 -0.00020 0.00686 0.00666 -1.01511 D38 -3.12926 0.00010 -0.00021 0.00682 0.00661 -3.12265 D39 1.13169 0.00002 -0.00022 0.00639 0.00617 1.13786 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.009929 0.001800 NO RMS Displacement 0.002782 0.001200 NO Predicted change in Energy=-1.718892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002895 0.014691 0.008818 2 6 0 0.004512 -0.021973 1.535797 3 6 0 1.442297 -0.014812 2.059532 4 6 0 1.553384 -0.155692 3.568883 5 8 0 2.909775 -0.212351 4.016451 6 1 0 3.331745 -0.961070 3.577612 7 1 0 1.128625 0.711586 4.074010 8 1 0 0.998934 -1.042738 3.903118 9 1 0 1.991983 -0.842753 1.592748 10 1 0 1.942583 0.910639 1.750915 11 6 0 -0.811478 1.144106 2.093738 12 1 0 -1.812680 1.160388 1.655701 13 1 0 -0.926189 1.088780 3.178026 14 1 0 -0.325080 2.095194 1.853207 15 1 0 -0.468847 -0.959313 1.856620 16 1 0 -1.014867 -0.031487 -0.386763 17 1 0 0.460138 0.942781 -0.348281 18 1 0 0.568426 -0.821607 -0.410158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527420 0.000000 3 C 2.505629 1.530221 0.000000 4 C 3.886787 2.559360 1.519976 0.000000 5 O 4.956070 3.824976 2.453986 1.429449 0.000000 6 H 4.976911 4.015145 2.601919 1.952250 0.964997 7 H 4.275362 2.871283 2.164293 1.089836 2.007353 8 H 4.156419 2.763158 2.156852 1.098171 2.086553 9 H 2.683378 2.151037 1.097965 2.137646 2.667224 10 H 2.756813 2.161519 1.096353 2.143256 2.707253 11 C 2.507125 1.528686 2.534515 3.075403 4.402787 12 H 2.705765 2.171300 3.484114 4.089342 5.455194 13 H 3.472858 2.190181 2.842300 2.801743 4.136486 14 H 2.799613 2.166051 2.760130 3.396860 4.524233 15 H 2.141401 1.097999 2.141432 2.768948 4.078960 16 H 1.092912 2.176112 3.467318 4.717889 5.901172 17 H 1.094505 2.165201 2.771134 4.212601 5.136724 18 H 1.093051 2.178108 2.741157 4.152873 5.044599 6 7 8 9 10 6 H 0.000000 7 H 2.810324 0.000000 8 H 2.356827 1.767393 0.000000 9 H 2.397634 3.052542 2.522686 0.000000 10 H 2.961399 2.469599 3.055836 1.761204 0.000000 11 C 4.878519 2.805808 3.366562 3.472462 2.785119 12 H 5.887227 3.834178 4.220168 4.300232 3.764764 13 H 4.742526 2.273175 2.962301 3.841829 3.209086 14 H 5.068204 2.993259 3.975144 3.750753 2.560456 15 H 4.172089 3.203223 2.519820 2.477680 3.053341 16 H 5.955958 5.004519 4.845730 3.690226 3.768791 17 H 5.223352 4.478502 4.723026 3.049963 2.570078 18 H 4.853627 4.772030 4.340344 2.457355 3.091799 11 12 13 14 15 11 C 0.000000 12 H 1.092953 0.000000 13 H 1.091742 1.763084 0.000000 14 H 1.094991 1.768000 1.768996 0.000000 15 H 2.144293 2.517814 2.479911 3.057891 0.000000 16 H 2.752503 2.495743 3.737724 3.164813 2.488326 17 H 2.760615 3.037927 3.791841 2.605988 3.056561 18 H 3.469533 3.723674 4.331110 3.798540 2.496635 16 17 18 16 H 0.000000 17 H 1.768140 0.000000 18 H 1.769648 1.768790 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -2.123849 -1.007293 -0.044390 2 6 0 -1.025918 -0.019627 0.345578 3 6 0 0.327937 -0.507368 -0.174770 4 6 0 1.504128 0.355295 0.252682 5 8 0 2.757948 -0.165739 -0.194289 6 1 0 2.848478 -1.057500 0.163181 7 1 0 1.440649 1.348915 -0.190525 8 1 0 1.502535 0.474805 1.344330 9 1 0 0.497918 -1.529618 0.188051 10 1 0 0.304924 -0.560175 -1.269609 11 6 0 -1.364925 1.378888 -0.170280 12 1 0 -2.363387 1.680356 0.156427 13 1 0 -0.659777 2.133628 0.183322 14 1 0 -1.352740 1.391250 -1.265133 15 1 0 -0.973970 0.019890 1.441636 16 1 0 -3.093569 -0.698018 0.353668 17 1 0 -2.211275 -1.065750 -1.133830 18 1 0 -1.907600 -2.011246 0.329877 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8891690 1.7355098 1.4871122 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.5321346673 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.88D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-5066/567314/Gau-30945.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 -0.000013 -0.000152 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -271.265912906 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0009 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 228 NOA= 19 NOB= 19 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.74161516D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Estimated scratch disk usage= 501613524 words. Actual scratch disk usage= 480966100 words. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3913931047D-01 E2= -0.1210248859D+00 alpha-beta T2 = 0.2377849815D+00 E2= -0.7777433647D+00 beta-beta T2 = 0.3913931047D-01 E2= -0.1210248859D+00 ANorm= 0.1147198153D+01 E2 = -0.1019793136D+01 EUMP2 = -0.27228570604207D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.89D-03 Max=2.10D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.59D-04 Max=5.49D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-04 Max=1.92D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.55D-05 Max=4.80D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.08D-05 Max=3.34D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.77D-06 Max=3.90D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.50D-06 Max=1.33D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.70D-07 Max=2.72D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-07 Max=1.14D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.62D-08 Max=2.56D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.12D-09 Max=8.45D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.40D-09 Max=1.81D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.63D-10 Max=3.87D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.82D-11 Max=7.77D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000019762 0.000025739 0.000068696 2 6 0.000001364 0.000018224 -0.000068794 3 6 -0.000035579 0.000029326 -0.000001465 4 6 0.000172783 -0.000030552 0.000024299 5 8 -0.000128572 -0.000012208 0.000061736 6 1 0.000005552 0.000032509 -0.000080069 7 1 -0.000009803 0.000006621 -0.000030796 8 1 -0.000024014 0.000018349 0.000013787 9 1 -0.000007465 -0.000015857 0.000002682 10 1 -0.000005045 -0.000014957 0.000022608 11 6 0.000034683 -0.000009610 -0.000042825 12 1 0.000001552 -0.000004385 -0.000001809 13 1 0.000022318 -0.000017830 0.000002571 14 1 -0.000019088 -0.000036819 0.000010454 15 1 -0.000001139 0.000039814 -0.000012324 16 1 -0.000011955 0.000005396 0.000011435 17 1 -0.000010381 -0.000030728 0.000006835 18 1 -0.000004972 -0.000003031 0.000012980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172783 RMS 0.000039616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123278 RMS 0.000025087 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.00D-06 DEPred=-1.72D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 7.0318D-01 6.7230D-02 Trust test= 1.16D+00 RLast= 2.24D-02 DXMaxT set to 4.18D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00185 0.00291 0.00310 0.00404 0.00816 Eigenvalues --- 0.03468 0.03766 0.04752 0.04839 0.04906 Eigenvalues --- 0.04992 0.05359 0.05426 0.05548 0.05557 Eigenvalues --- 0.05665 0.08515 0.11838 0.12439 0.14004 Eigenvalues --- 0.15708 0.15972 0.16000 0.16000 0.16009 Eigenvalues --- 0.16043 0.16458 0.16934 0.17429 0.22144 Eigenvalues --- 0.24166 0.28710 0.29095 0.29895 0.33034 Eigenvalues --- 0.33247 0.33477 0.33585 0.33829 0.33933 Eigenvalues --- 0.34020 0.34071 0.34084 0.34240 0.34442 Eigenvalues --- 0.35292 0.42455 0.53568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.55101593D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20440 -0.17261 -0.04100 0.00921 Iteration 1 RMS(Cart)= 0.00106966 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88641 -0.00010 -0.00001 -0.00029 -0.00031 2.88610 R2 2.06531 0.00001 0.00002 0.00002 0.00005 2.06535 R3 2.06831 -0.00003 0.00006 -0.00010 -0.00004 2.06828 R4 2.06557 -0.00001 0.00005 -0.00001 0.00004 2.06561 R5 2.89170 -0.00003 0.00002 0.00005 0.00007 2.89177 R6 2.88880 -0.00008 -0.00002 -0.00023 -0.00025 2.88855 R7 2.07492 -0.00004 0.00005 -0.00013 -0.00007 2.07484 R8 2.87234 -0.00001 -0.00007 -0.00005 -0.00012 2.87222 R9 2.07485 0.00001 0.00004 0.00002 0.00006 2.07491 R10 2.07181 -0.00002 0.00005 -0.00007 -0.00002 2.07179 R11 2.70127 -0.00012 0.00018 -0.00015 0.00003 2.70130 R12 2.05949 -0.00001 0.00008 -0.00004 0.00003 2.05952 R13 2.07524 0.00000 0.00005 0.00000 0.00005 2.07529 R14 1.82358 0.00001 0.00010 0.00002 0.00012 1.82370 R15 2.06538 0.00000 0.00004 0.00000 0.00005 2.06543 R16 2.06309 0.00000 0.00007 0.00000 0.00007 2.06316 R17 2.06923 -0.00004 0.00007 -0.00012 -0.00005 2.06918 A1 1.94101 -0.00002 -0.00011 -0.00008 -0.00020 1.94082 A2 1.92419 0.00001 0.00011 0.00004 0.00015 1.92434 A3 1.94366 -0.00001 -0.00004 -0.00006 -0.00010 1.94356 A4 1.88260 0.00000 0.00002 0.00003 0.00005 1.88265 A5 1.88677 0.00001 0.00002 0.00004 0.00006 1.88683 A6 1.88343 0.00000 0.00000 0.00004 0.00004 1.88347 A7 1.92095 0.00002 -0.00008 0.00027 0.00019 1.92114 A8 1.92410 0.00001 0.00001 0.00010 0.00012 1.92422 A9 1.88824 -0.00001 0.00013 -0.00012 0.00001 1.88825 A10 1.95309 -0.00002 -0.00015 0.00000 -0.00016 1.95294 A11 1.88500 0.00001 0.00002 0.00000 0.00002 1.88502 A12 1.89064 -0.00001 0.00009 -0.00027 -0.00018 1.89046 A13 1.99117 0.00001 -0.00022 0.00003 -0.00020 1.99098 A14 1.89796 -0.00001 -0.00011 -0.00007 -0.00018 1.89779 A15 1.91384 0.00001 0.00005 0.00001 0.00006 1.91391 A16 1.89197 0.00000 0.00017 -0.00007 0.00010 1.89207 A17 1.90119 -0.00001 0.00013 0.00000 0.00013 1.90132 A18 1.86335 0.00001 0.00000 0.00010 0.00010 1.86345 A19 1.96486 0.00000 -0.00014 0.00015 0.00001 1.96486 A20 1.93693 -0.00001 0.00000 -0.00016 -0.00016 1.93677 A21 1.91792 -0.00001 0.00002 0.00002 0.00004 1.91796 A22 1.82993 0.00001 0.00014 -0.00012 0.00002 1.82995 A23 1.93026 0.00002 -0.00005 0.00015 0.00010 1.93035 A24 1.88069 0.00000 0.00004 -0.00005 0.00000 1.88069 A25 1.87894 -0.00005 -0.00008 -0.00044 -0.00051 1.87843 A26 1.93271 0.00000 -0.00006 0.00007 0.00001 1.93272 A27 1.96050 -0.00004 -0.00016 -0.00024 -0.00040 1.96010 A28 1.92332 0.00001 0.00014 0.00002 0.00016 1.92348 A29 1.87816 0.00002 0.00007 0.00009 0.00016 1.87832 A30 1.88172 0.00000 0.00000 0.00005 0.00005 1.88177 A31 1.88479 0.00001 0.00001 0.00003 0.00004 1.88483 D1 3.10066 0.00001 -0.00077 0.00079 0.00002 3.10068 D2 -1.01978 0.00000 -0.00101 0.00104 0.00003 -1.01975 D3 1.04474 -0.00001 -0.00082 0.00071 -0.00012 1.04463 D4 -1.09515 0.00001 -0.00074 0.00080 0.00006 -1.09509 D5 1.06760 0.00000 -0.00098 0.00105 0.00007 1.06767 D6 3.13212 0.00000 -0.00079 0.00072 -0.00008 3.13204 D7 0.99499 0.00001 -0.00069 0.00084 0.00014 0.99513 D8 -3.12546 0.00001 -0.00093 0.00109 0.00016 -3.12530 D9 -1.06093 0.00000 -0.00075 0.00076 0.00001 -1.06092 D10 -3.06506 0.00000 -0.00051 -0.00011 -0.00062 -3.06568 D11 -0.95108 0.00000 -0.00052 -0.00023 -0.00075 -0.95183 D12 1.08045 0.00001 -0.00055 -0.00014 -0.00070 1.07976 D13 1.07231 -0.00001 -0.00036 -0.00044 -0.00080 1.07151 D14 -3.09690 -0.00001 -0.00037 -0.00055 -0.00093 -3.09782 D15 -1.06537 0.00000 -0.00040 -0.00047 -0.00087 -1.06624 D16 -1.00713 0.00000 -0.00039 -0.00010 -0.00049 -1.00762 D17 1.10685 0.00000 -0.00040 -0.00022 -0.00062 1.10623 D18 3.13838 0.00001 -0.00043 -0.00013 -0.00057 3.13781 D19 0.93011 0.00000 -0.00013 -0.00021 -0.00034 0.92977 D20 3.03054 -0.00001 -0.00019 -0.00021 -0.00041 3.03013 D21 -1.15030 -0.00001 -0.00018 -0.00033 -0.00051 -1.15081 D22 3.07414 0.00001 -0.00033 0.00021 -0.00012 3.07402 D23 -1.10861 0.00001 -0.00039 0.00020 -0.00019 -1.10880 D24 0.99373 0.00000 -0.00038 0.00009 -0.00029 0.99344 D25 -1.13294 0.00001 -0.00034 0.00003 -0.00031 -1.13325 D26 0.96749 0.00001 -0.00041 0.00003 -0.00038 0.96712 D27 3.06984 0.00000 -0.00040 -0.00009 -0.00048 3.06935 D28 3.09041 0.00001 -0.00098 0.00024 -0.00074 3.08966 D29 -1.14776 0.00001 -0.00090 0.00007 -0.00082 -1.14858 D30 0.93058 -0.00001 -0.00083 -0.00007 -0.00090 0.92967 D31 0.97311 0.00001 -0.00082 0.00036 -0.00046 0.97265 D32 3.01813 0.00001 -0.00073 0.00019 -0.00054 3.01758 D33 -1.18672 -0.00001 -0.00066 0.00004 -0.00062 -1.18734 D34 -1.04819 0.00001 -0.00098 0.00028 -0.00070 -1.04889 D35 0.99683 0.00001 -0.00089 0.00011 -0.00078 0.99604 D36 3.07516 -0.00001 -0.00083 -0.00003 -0.00086 3.07430 D37 -1.01511 0.00004 0.00153 0.00471 0.00624 -1.00887 D38 -3.12265 0.00005 0.00151 0.00490 0.00642 -3.11624 D39 1.13786 0.00004 0.00141 0.00495 0.00636 1.14423 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006254 0.001800 NO RMS Displacement 0.001069 0.001200 YES Predicted change in Energy=-5.115269D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003142 0.014795 0.008885 2 6 0 0.004716 -0.022122 1.535696 3 6 0 1.442423 -0.015090 2.059757 4 6 0 1.552843 -0.155383 3.569150 5 8 0 2.909035 -0.213192 4.017231 6 1 0 3.331588 -0.959253 3.574303 7 1 0 1.128802 0.712670 4.073583 8 1 0 0.997255 -1.041645 3.903664 9 1 0 1.991832 -0.843511 1.593423 10 1 0 1.943076 0.910049 1.750837 11 6 0 -0.811172 1.143718 2.093927 12 1 0 -1.812301 1.160340 1.655673 13 1 0 -0.925955 1.087518 3.178197 14 1 0 -0.324644 2.094901 1.854165 15 1 0 -0.468781 -0.959405 1.856350 16 1 0 -1.014713 -0.031284 -0.386540 17 1 0 0.460435 0.942842 -0.348198 18 1 0 0.568574 -0.821580 -0.410126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527258 0.000000 3 C 2.505693 1.530258 0.000000 4 C 3.886647 2.559178 1.519915 0.000000 5 O 4.956111 3.824865 2.453956 1.429467 0.000000 6 H 4.973885 4.012756 2.598892 1.951965 0.965062 7 H 4.275034 2.871300 2.164137 1.089853 2.007392 8 H 4.156157 2.762578 2.156846 1.098198 2.086656 9 H 2.683718 2.150963 1.097997 2.137692 2.667097 10 H 2.756669 2.161590 1.096343 2.143290 2.707635 11 C 2.506986 1.528554 2.534304 3.074494 4.402300 12 H 2.705553 2.171212 3.483985 4.088608 5.454774 13 H 3.472535 2.189808 2.841807 2.800373 4.135574 14 H 2.799883 2.166030 2.759865 3.395572 4.523585 15 H 2.141239 1.097960 2.141449 2.768952 4.078711 16 H 1.092937 2.175847 3.467297 4.717545 5.901024 17 H 1.094485 2.165154 2.771314 4.212490 5.137025 18 H 1.093072 2.177910 2.741232 4.152979 5.044738 6 7 8 9 10 6 H 0.000000 7 H 2.810138 0.000000 8 H 2.358894 1.767427 0.000000 9 H 2.394207 3.052493 2.523025 0.000000 10 H 2.957581 2.469241 3.055873 1.761287 0.000000 11 C 4.876112 2.805057 3.364725 3.472235 2.785354 12 H 5.885016 3.833639 4.218508 4.300084 3.764912 13 H 4.740554 2.272500 2.959456 3.841076 3.209392 14 H 5.065053 2.991469 3.973133 3.750775 2.560684 15 H 4.170632 3.203784 2.519429 2.477332 3.053366 16 H 5.953128 5.004081 4.845070 3.690431 3.768687 17 H 5.219914 4.477929 4.722785 3.050595 2.570068 18 H 4.850657 4.771941 4.340620 2.457713 3.091529 11 12 13 14 15 11 C 0.000000 12 H 1.092979 0.000000 13 H 1.091776 1.763233 0.000000 14 H 1.094963 1.768030 1.769027 0.000000 15 H 2.144015 2.517665 2.479149 3.057705 0.000000 16 H 2.752231 2.495346 3.737238 3.165062 2.487972 17 H 2.760672 3.037785 3.791896 2.606529 3.056471 18 H 3.469348 3.723453 4.330627 3.798777 2.496400 16 17 18 16 H 0.000000 17 H 1.768178 0.000000 18 H 1.769724 1.768817 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -2.123974 -1.006969 -0.044370 2 6 0 -1.025896 -0.019679 0.345500 3 6 0 0.327995 -0.507608 -0.174687 4 6 0 1.503905 0.355571 0.252281 5 8 0 2.757972 -0.165908 -0.193532 6 1 0 2.845411 -1.059391 0.160568 7 1 0 1.440467 1.348622 -0.192247 8 1 0 1.501761 0.476496 1.343799 9 1 0 0.498002 -1.529601 0.188941 10 1 0 0.304933 -0.561166 -1.269479 11 6 0 -1.364342 1.378836 -0.170338 12 1 0 -2.362861 1.680555 0.156048 13 1 0 -0.658917 2.133099 0.183837 14 1 0 -1.351651 1.391478 -1.265154 15 1 0 -0.974042 0.020016 1.441516 16 1 0 -3.093550 -0.697210 0.353731 17 1 0 -2.211480 -1.065639 -1.133773 18 1 0 -1.907981 -2.010904 0.330152 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8901577 1.7358271 1.4873091 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.5461527046 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.88D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-5066/567314/Gau-30945.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 0.000021 0.000063 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -271.265899874 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0009 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 228 NOA= 19 NOB= 19 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.74238321D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Estimated scratch disk usage= 501613524 words. Actual scratch disk usage= 480966100 words. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3914017712D-01 E2= -0.1210282636D+00 alpha-beta T2 = 0.2377854105D+00 E2= -0.7777503681D+00 beta-beta T2 = 0.3914017712D-01 E2= -0.1210282636D+00 ANorm= 0.1147199096D+01 E2 = -0.1019806895D+01 EUMP2 = -0.27228570676946D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.89D-03 Max=2.08D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.59D-04 Max=5.50D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-04 Max=1.90D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.56D-05 Max=4.82D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.08D-05 Max=3.34D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.77D-06 Max=3.90D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.50D-06 Max=1.34D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.70D-07 Max=2.77D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-07 Max=1.15D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.62D-08 Max=2.57D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.13D-09 Max=8.44D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.40D-09 Max=1.81D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.63D-10 Max=3.86D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.83D-11 Max=7.74D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000011520 -0.000010132 0.000007676 2 6 0.000042780 0.000025218 -0.000024673 3 6 -0.000074588 -0.000006598 -0.000035920 4 6 0.000168053 0.000016329 0.000063146 5 8 -0.000128685 -0.000073850 -0.000017580 6 1 0.000012379 0.000059970 -0.000012239 7 1 -0.000007631 -0.000009034 -0.000022182 8 1 0.000001685 0.000015278 0.000004526 9 1 -0.000001144 -0.000005605 0.000011006 10 1 -0.000004789 -0.000010867 0.000019282 11 6 -0.000014271 0.000004231 0.000011797 12 1 0.000014378 -0.000000491 0.000015784 13 1 -0.000003065 0.000011330 -0.000022477 14 1 -0.000010643 -0.000022002 0.000003680 15 1 0.000004988 0.000011205 -0.000007622 16 1 0.000010526 0.000004865 -0.000001100 17 1 -0.000006980 -0.000020129 0.000005376 18 1 -0.000014510 0.000010282 0.000001519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168053 RMS 0.000036957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119129 RMS 0.000018502 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.27D-07 DEPred=-5.12D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.15D-02 DXMaxT set to 4.18D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00206 0.00289 0.00303 0.00347 0.00468 Eigenvalues --- 0.03475 0.03768 0.04754 0.04841 0.04969 Eigenvalues --- 0.04983 0.05366 0.05433 0.05548 0.05561 Eigenvalues --- 0.05631 0.08514 0.11817 0.12466 0.14004 Eigenvalues --- 0.15946 0.15998 0.16000 0.16009 0.16018 Eigenvalues --- 0.16437 0.16906 0.17137 0.17466 0.22240 Eigenvalues --- 0.25009 0.28887 0.28980 0.30091 0.33205 Eigenvalues --- 0.33471 0.33587 0.33676 0.33916 0.33935 Eigenvalues --- 0.34055 0.34080 0.34158 0.34332 0.34374 Eigenvalues --- 0.36236 0.42271 0.55324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.22087197D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.85898 -0.91491 0.01766 0.03699 0.00128 Iteration 1 RMS(Cart)= 0.00155206 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88610 -0.00001 -0.00032 0.00017 -0.00016 2.88594 R2 2.06535 -0.00001 0.00003 -0.00004 -0.00001 2.06535 R3 2.06828 -0.00002 -0.00006 0.00001 -0.00005 2.06823 R4 2.06561 -0.00002 0.00001 -0.00002 -0.00001 2.06560 R5 2.89177 -0.00003 0.00002 -0.00010 -0.00009 2.89168 R6 2.88855 0.00001 -0.00026 0.00022 -0.00003 2.88852 R7 2.07484 -0.00001 -0.00009 0.00005 -0.00003 2.07481 R8 2.87222 0.00002 -0.00009 0.00009 0.00001 2.87223 R9 2.07491 0.00000 0.00004 0.00003 0.00006 2.07498 R10 2.07179 -0.00002 -0.00003 0.00000 -0.00004 2.07175 R11 2.70130 -0.00012 -0.00008 -0.00016 -0.00024 2.70106 R12 2.05952 -0.00001 0.00000 0.00002 0.00002 2.05954 R13 2.07529 -0.00001 0.00003 -0.00001 0.00001 2.07531 R14 1.82370 -0.00004 0.00007 -0.00004 0.00004 1.82374 R15 2.06543 -0.00002 0.00002 -0.00005 -0.00003 2.06540 R16 2.06316 -0.00002 0.00003 -0.00005 -0.00002 2.06314 R17 2.06918 -0.00002 -0.00008 0.00002 -0.00006 2.06912 A1 1.94082 0.00001 -0.00016 0.00005 -0.00011 1.94070 A2 1.92434 0.00000 0.00011 0.00005 0.00016 1.92450 A3 1.94356 0.00001 -0.00010 0.00011 0.00002 1.94358 A4 1.88265 0.00000 0.00005 -0.00007 -0.00002 1.88263 A5 1.88683 -0.00001 0.00006 -0.00009 -0.00003 1.88680 A6 1.88347 0.00000 0.00005 -0.00006 -0.00001 1.88346 A7 1.92114 0.00000 0.00016 -0.00013 0.00003 1.92117 A8 1.92422 0.00001 0.00007 0.00013 0.00020 1.92442 A9 1.88825 0.00000 -0.00004 0.00000 -0.00005 1.88820 A10 1.95294 0.00000 -0.00008 0.00003 -0.00005 1.95289 A11 1.88502 0.00000 0.00006 -0.00014 -0.00008 1.88494 A12 1.89046 0.00000 -0.00018 0.00010 -0.00007 1.89039 A13 1.99098 0.00005 -0.00008 0.00021 0.00013 1.99111 A14 1.89779 -0.00001 -0.00014 -0.00001 -0.00015 1.89764 A15 1.91391 -0.00001 0.00008 -0.00006 0.00002 1.91393 A16 1.89207 -0.00002 0.00001 -0.00007 -0.00006 1.89201 A17 1.90132 -0.00002 0.00004 -0.00008 -0.00004 1.90128 A18 1.86345 0.00001 0.00010 0.00000 0.00009 1.86354 A19 1.96486 0.00002 0.00002 0.00005 0.00007 1.96493 A20 1.93677 -0.00001 -0.00015 0.00001 -0.00013 1.93663 A21 1.91796 -0.00001 0.00000 -0.00011 -0.00010 1.91785 A22 1.82995 0.00000 0.00003 0.00027 0.00030 1.83025 A23 1.93035 0.00000 0.00013 -0.00019 -0.00006 1.93029 A24 1.88069 0.00000 -0.00003 -0.00002 -0.00005 1.88063 A25 1.87843 0.00003 -0.00040 0.00046 0.00006 1.87849 A26 1.93272 0.00000 0.00001 -0.00002 0.00000 1.93271 A27 1.96010 0.00002 -0.00032 0.00021 -0.00011 1.95999 A28 1.92348 -0.00001 0.00011 0.00003 0.00014 1.92362 A29 1.87832 -0.00001 0.00012 -0.00013 0.00000 1.87832 A30 1.88177 0.00000 0.00005 -0.00005 0.00000 1.88177 A31 1.88483 -0.00001 0.00004 -0.00006 -0.00003 1.88480 D1 3.10068 0.00000 0.00043 0.00016 0.00058 3.10127 D2 -1.01975 0.00001 0.00049 0.00020 0.00069 -1.01906 D3 1.04463 0.00000 0.00029 0.00040 0.00068 1.04531 D4 -1.09509 0.00000 0.00046 0.00013 0.00059 -1.09450 D5 1.06767 0.00001 0.00052 0.00017 0.00069 1.06836 D6 3.13204 0.00000 0.00032 0.00037 0.00069 3.13273 D7 0.99513 0.00000 0.00053 0.00016 0.00069 0.99582 D8 -3.12530 0.00001 0.00059 0.00020 0.00079 -3.12450 D9 -1.06092 0.00000 0.00039 0.00040 0.00079 -1.06013 D10 -3.06568 0.00001 0.00012 0.00104 0.00116 -3.06451 D11 -0.95183 0.00001 -0.00002 0.00108 0.00106 -0.95076 D12 1.07976 0.00001 0.00006 0.00104 0.00111 1.08086 D13 1.07151 0.00000 -0.00003 0.00095 0.00091 1.07243 D14 -3.09782 0.00000 -0.00017 0.00098 0.00081 -3.09701 D15 -1.06624 0.00000 -0.00009 0.00094 0.00086 -1.06538 D16 -1.00762 0.00000 0.00019 0.00089 0.00108 -1.00654 D17 1.10623 0.00000 0.00006 0.00092 0.00098 1.10721 D18 3.13781 0.00000 0.00014 0.00089 0.00102 3.13883 D19 0.92977 0.00000 -0.00019 0.00085 0.00066 0.93043 D20 3.03013 0.00000 -0.00024 0.00082 0.00058 3.03072 D21 -1.15081 0.00000 -0.00033 0.00090 0.00057 -1.15024 D22 3.07402 0.00000 0.00002 0.00080 0.00082 3.07483 D23 -1.10880 0.00000 -0.00003 0.00077 0.00074 -1.10806 D24 0.99344 0.00000 -0.00013 0.00085 0.00073 0.99416 D25 -1.13325 0.00000 -0.00007 0.00072 0.00065 -1.13260 D26 0.96712 0.00000 -0.00012 0.00069 0.00057 0.96769 D27 3.06935 0.00000 -0.00021 0.00077 0.00056 3.06991 D28 3.08966 0.00000 -0.00024 0.00028 0.00004 3.08971 D29 -1.14858 0.00001 -0.00029 0.00066 0.00037 -1.14822 D30 0.92967 0.00000 -0.00042 0.00057 0.00015 0.92983 D31 0.97265 -0.00001 -0.00002 0.00021 0.00019 0.97284 D32 3.01758 0.00000 -0.00007 0.00059 0.00051 3.01810 D33 -1.18734 -0.00001 -0.00020 0.00050 0.00030 -1.18705 D34 -1.04889 0.00001 -0.00016 0.00029 0.00013 -1.04876 D35 0.99604 0.00002 -0.00021 0.00067 0.00046 0.99650 D36 3.07430 0.00000 -0.00034 0.00058 0.00024 3.07454 D37 -1.00887 0.00003 0.00471 0.00290 0.00761 -1.00126 D38 -3.11624 0.00003 0.00486 0.00268 0.00755 -3.10869 D39 1.14423 0.00003 0.00483 0.00265 0.00748 1.15170 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008940 0.001800 NO RMS Displacement 0.001552 0.001200 NO Predicted change in Energy=-3.609407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003559 0.014372 0.009150 2 6 0 0.004672 -0.021868 1.535895 3 6 0 1.442167 -0.015079 2.060405 4 6 0 1.552310 -0.156337 3.569732 5 8 0 2.908270 -0.214274 4.018090 6 1 0 3.332998 -0.955771 3.569572 7 1 0 1.127732 0.711253 4.074529 8 1 0 0.996825 -1.042976 3.903445 9 1 0 1.991640 -0.843288 1.593692 10 1 0 1.942886 0.910246 1.752214 11 6 0 -0.811047 1.144297 2.093649 12 1 0 -1.812302 1.160620 1.655714 13 1 0 -0.925478 1.088635 3.177974 14 1 0 -0.324689 2.095379 1.853286 15 1 0 -0.469133 -0.958897 1.856769 16 1 0 -1.014268 -0.030959 -0.386424 17 1 0 0.461764 0.941770 -0.348372 18 1 0 0.568249 -0.822754 -0.409346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527175 0.000000 3 C 2.505616 1.530212 0.000000 4 C 3.886582 2.559250 1.519919 0.000000 5 O 4.955929 3.824813 2.453908 1.429338 0.000000 6 H 4.970206 4.010707 2.595713 1.951908 0.965081 7 H 4.275128 2.871131 2.164052 1.089862 2.007511 8 H 4.155730 2.762666 2.156779 1.098205 2.086507 9 H 2.683062 2.150840 1.098031 2.137673 2.667128 10 H 2.757146 2.161551 1.096324 2.143250 2.707527 11 C 2.507080 1.528538 2.534212 3.075049 4.402556 12 H 2.705996 2.171182 3.483908 4.088821 5.454810 13 H 3.472550 2.189708 2.841283 2.800512 4.135335 14 H 2.799853 2.166091 2.760201 3.396990 4.524699 15 H 2.141118 1.097942 2.141338 2.768498 4.078312 16 H 1.092934 2.175690 3.467174 4.717437 5.900818 17 H 1.094459 2.165177 2.771093 4.212680 5.136908 18 H 1.093066 2.177843 2.741486 4.152777 5.044615 6 7 8 9 10 6 H 0.000000 7 H 2.810187 0.000000 8 H 2.361521 1.767406 0.000000 9 H 2.390814 3.052456 2.522794 0.000000 10 H 2.952494 2.469255 3.055798 1.761360 0.000000 11 C 4.874601 2.805401 3.365698 3.472104 2.784871 12 H 5.883543 3.833588 4.218924 4.299939 3.764763 13 H 4.739997 2.271982 2.960629 3.840815 3.208135 14 H 5.062986 2.993201 3.974773 3.750804 2.560596 15 H 4.170120 3.202786 2.518925 2.477495 3.053271 16 H 5.950117 5.003912 4.844754 3.690017 3.768873 17 H 5.214876 4.478694 4.722653 3.049355 2.570443 18 H 4.846991 4.771932 4.339625 2.457362 3.092776 11 12 13 14 15 11 C 0.000000 12 H 1.092962 0.000000 13 H 1.091766 1.763211 0.000000 14 H 1.094932 1.767994 1.768977 0.000000 15 H 2.143932 2.517316 2.479158 3.057692 0.000000 16 H 2.751960 2.495405 3.737152 3.164353 2.488002 17 H 2.761256 3.039019 3.792246 2.607033 3.056428 18 H 3.469399 3.723610 4.330531 3.798992 2.495991 16 17 18 16 H 0.000000 17 H 1.768141 0.000000 18 H 1.769696 1.768786 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -2.123620 -1.007283 -0.044066 2 6 0 -1.025865 -0.019562 0.345297 3 6 0 0.328089 -0.507168 -0.174894 4 6 0 1.504059 0.355542 0.252868 5 8 0 2.758051 -0.165669 -0.193061 6 1 0 2.842310 -1.061984 0.154647 7 1 0 1.440524 1.349000 -0.190759 8 1 0 1.501745 0.475521 1.344497 9 1 0 0.497876 -1.529415 0.188225 10 1 0 0.305292 -0.560016 -1.269707 11 6 0 -1.364646 1.378796 -0.170697 12 1 0 -2.362882 1.680651 0.156373 13 1 0 -0.658903 2.133056 0.182817 14 1 0 -1.352755 1.391270 -1.265493 15 1 0 -0.973831 0.020397 1.441277 16 1 0 -3.093287 -0.697299 0.353630 17 1 0 -2.210989 -1.066901 -1.133403 18 1 0 -1.907606 -2.010878 0.331339 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8895762 1.7359195 1.4873570 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.5516993481 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.89D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-5066/567314/Gau-30945.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000004 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -271.265902863 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0009 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 228 NOA= 19 NOB= 19 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.74204758D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Estimated scratch disk usage= 501613524 words. Actual scratch disk usage= 480966100 words. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3913969718D-01 E2= -0.1210290843D+00 alpha-beta T2 = 0.2377790279D+00 E2= -0.7777461845D+00 beta-beta T2 = 0.3913969718D-01 E2= -0.1210290843D+00 ANorm= 0.1147195895D+01 E2 = -0.1019804353D+01 EUMP2 = -0.27228570721575D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.89D-03 Max=2.09D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.59D-04 Max=5.49D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-04 Max=1.87D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.56D-05 Max=4.87D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.08D-05 Max=3.33D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.77D-06 Max=3.90D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.50D-06 Max=1.35D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.70D-07 Max=2.84D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-07 Max=1.15D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.62D-08 Max=2.58D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.13D-09 Max=8.44D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.40D-09 Max=1.82D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.63D-10 Max=3.85D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.84D-11 Max=7.72D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000015123 -0.000011473 -0.000024202 2 6 0.000044185 0.000019461 0.000020828 3 6 -0.000044248 -0.000014376 -0.000028268 4 6 0.000084115 -0.000010868 0.000031639 5 8 -0.000057137 -0.000034346 -0.000028583 6 1 -0.000013678 0.000045469 0.000020305 7 1 0.000016533 -0.000010661 -0.000004185 8 1 0.000004086 0.000006925 -0.000002168 9 1 0.000002900 0.000003802 0.000015866 10 1 0.000003266 -0.000000747 0.000003175 11 6 -0.000023051 -0.000007741 0.000013547 12 1 0.000004853 0.000001427 0.000010404 13 1 -0.000009016 0.000012938 -0.000016967 14 1 0.000005019 -0.000010385 -0.000005126 15 1 -0.000001638 0.000000796 -0.000005918 16 1 0.000009655 0.000003880 -0.000010756 17 1 -0.000000139 -0.000002157 0.000007631 18 1 -0.000010582 0.000008056 0.000002778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084115 RMS 0.000021808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070227 RMS 0.000013713 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.46D-07 DEPred=-3.61D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.38D-02 DXMaxT set to 4.18D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00191 0.00286 0.00297 0.00328 0.00432 Eigenvalues --- 0.03488 0.03766 0.04754 0.04848 0.04957 Eigenvalues --- 0.05042 0.05368 0.05446 0.05548 0.05574 Eigenvalues --- 0.05629 0.08464 0.11821 0.12503 0.14033 Eigenvalues --- 0.15971 0.16000 0.16006 0.16009 0.16079 Eigenvalues --- 0.16430 0.17071 0.17241 0.17611 0.22162 Eigenvalues --- 0.24389 0.28797 0.29035 0.30445 0.33234 Eigenvalues --- 0.33469 0.33594 0.33757 0.33923 0.33937 Eigenvalues --- 0.34072 0.34083 0.34220 0.34412 0.34608 Eigenvalues --- 0.36460 0.39778 0.55427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.01561762D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32254 -0.38103 -0.07422 0.11455 0.01815 Iteration 1 RMS(Cart)= 0.00084437 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88594 0.00002 -0.00003 0.00008 0.00006 2.88600 R2 2.06535 -0.00001 -0.00002 0.00000 -0.00001 2.06533 R3 2.06823 0.00000 -0.00005 0.00004 -0.00001 2.06822 R4 2.06560 -0.00001 -0.00003 0.00000 -0.00004 2.06556 R5 2.89168 0.00000 -0.00007 0.00002 -0.00005 2.89163 R6 2.88852 0.00001 0.00001 0.00000 0.00000 2.88852 R7 2.07481 0.00000 -0.00004 0.00005 0.00001 2.07482 R8 2.87223 0.00002 0.00005 0.00002 0.00007 2.87230 R9 2.07498 -0.00001 -0.00001 0.00000 -0.00001 2.07497 R10 2.07175 0.00000 -0.00004 0.00005 0.00001 2.07176 R11 2.70106 -0.00007 -0.00021 -0.00004 -0.00025 2.70081 R12 2.05954 -0.00002 -0.00003 0.00000 -0.00003 2.05951 R13 2.07531 -0.00001 -0.00003 0.00002 -0.00001 2.07530 R14 1.82374 -0.00005 -0.00005 -0.00003 -0.00009 1.82365 R15 2.06540 -0.00001 -0.00004 0.00001 -0.00002 2.06537 R16 2.06314 -0.00002 -0.00004 0.00000 -0.00005 2.06309 R17 2.06912 -0.00001 -0.00006 0.00005 -0.00001 2.06911 A1 1.94070 0.00002 0.00003 0.00009 0.00012 1.94082 A2 1.92450 -0.00001 -0.00001 -0.00005 -0.00006 1.92444 A3 1.94358 0.00000 0.00003 -0.00004 -0.00001 1.94357 A4 1.88263 0.00000 -0.00002 -0.00001 -0.00003 1.88260 A5 1.88680 -0.00001 -0.00002 0.00000 -0.00003 1.88677 A6 1.88346 0.00000 0.00000 0.00001 0.00000 1.88347 A7 1.92117 0.00000 0.00005 -0.00007 -0.00002 1.92115 A8 1.92442 -0.00001 0.00006 -0.00016 -0.00010 1.92432 A9 1.88820 0.00000 -0.00008 0.00004 -0.00004 1.88817 A10 1.95289 0.00001 0.00006 0.00002 0.00008 1.95297 A11 1.88494 0.00000 -0.00003 0.00011 0.00008 1.88502 A12 1.89039 0.00000 -0.00007 0.00007 0.00001 1.89040 A13 1.99111 0.00004 0.00017 0.00003 0.00020 1.99131 A14 1.89764 0.00000 0.00004 0.00002 0.00006 1.89770 A15 1.91393 -0.00001 -0.00002 0.00002 -0.00001 1.91392 A16 1.89201 -0.00002 -0.00011 -0.00004 -0.00016 1.89185 A17 1.90128 -0.00001 -0.00011 0.00001 -0.00010 1.90118 A18 1.86354 0.00001 0.00003 -0.00004 -0.00001 1.86353 A19 1.96493 0.00003 0.00009 0.00000 0.00009 1.96502 A20 1.93663 0.00000 -0.00004 0.00001 -0.00003 1.93661 A21 1.91785 -0.00001 -0.00006 0.00003 -0.00003 1.91783 A22 1.83025 -0.00002 0.00004 -0.00013 -0.00009 1.83015 A23 1.93029 0.00000 0.00002 0.00004 0.00006 1.93035 A24 1.88063 0.00000 -0.00006 0.00005 0.00000 1.88063 A25 1.87849 0.00001 0.00011 0.00002 0.00012 1.87861 A26 1.93271 0.00001 0.00003 -0.00001 0.00002 1.93273 A27 1.95999 0.00002 0.00007 0.00007 0.00014 1.96014 A28 1.92362 -0.00002 -0.00004 -0.00008 -0.00012 1.92350 A29 1.87832 -0.00001 -0.00004 -0.00001 -0.00005 1.87826 A30 1.88177 0.00000 0.00000 0.00001 0.00001 1.88178 A31 1.88480 0.00000 -0.00002 0.00002 0.00000 1.88480 D1 3.10127 0.00000 0.00071 0.00009 0.00080 3.10206 D2 -1.01906 0.00001 0.00086 -0.00005 0.00081 -1.01825 D3 1.04531 0.00000 0.00077 -0.00003 0.00074 1.04605 D4 -1.09450 0.00000 0.00069 0.00010 0.00080 -1.09370 D5 1.06836 0.00001 0.00084 -0.00004 0.00081 1.06916 D6 3.13273 0.00000 0.00075 -0.00001 0.00074 3.13347 D7 0.99582 0.00000 0.00070 0.00006 0.00076 0.99658 D8 -3.12450 0.00000 0.00085 -0.00008 0.00077 -3.12374 D9 -1.06013 0.00000 0.00076 -0.00006 0.00070 -1.05943 D10 -3.06451 0.00000 0.00069 -0.00018 0.00051 -3.06401 D11 -0.95076 0.00000 0.00068 -0.00020 0.00048 -0.95028 D12 1.08086 0.00000 0.00073 -0.00023 0.00050 1.08136 D13 1.07243 0.00001 0.00053 0.00007 0.00060 1.07303 D14 -3.09701 0.00000 0.00053 0.00005 0.00058 -3.09643 D15 -1.06538 0.00000 0.00058 0.00002 0.00060 -1.06479 D16 -1.00654 0.00000 0.00060 -0.00011 0.00050 -1.00604 D17 1.10721 0.00000 0.00060 -0.00013 0.00047 1.10768 D18 3.13883 0.00000 0.00065 -0.00015 0.00049 3.13932 D19 0.93043 0.00000 0.00050 0.00002 0.00052 0.93095 D20 3.03072 0.00000 0.00052 0.00005 0.00056 3.03128 D21 -1.15024 0.00000 0.00051 0.00007 0.00057 -1.14967 D22 3.07483 0.00000 0.00065 -0.00018 0.00047 3.07530 D23 -1.10806 0.00000 0.00067 -0.00015 0.00051 -1.10755 D24 0.99416 0.00000 0.00065 -0.00013 0.00052 0.99469 D25 -1.13260 0.00000 0.00060 0.00001 0.00062 -1.13198 D26 0.96769 0.00001 0.00062 0.00004 0.00066 0.96835 D27 3.06991 0.00001 0.00061 0.00006 0.00067 3.07058 D28 3.08971 0.00001 0.00080 0.00017 0.00097 3.09068 D29 -1.14822 0.00000 0.00088 0.00001 0.00089 -1.14732 D30 0.92983 0.00000 0.00075 0.00010 0.00085 0.93068 D31 0.97284 0.00000 0.00072 0.00016 0.00087 0.97371 D32 3.01810 -0.00001 0.00080 0.00000 0.00079 3.01889 D33 -1.18705 -0.00001 0.00067 0.00009 0.00075 -1.18629 D34 -1.04876 0.00001 0.00081 0.00022 0.00103 -1.04774 D35 0.99650 0.00000 0.00089 0.00006 0.00095 0.99745 D36 3.07454 0.00000 0.00076 0.00015 0.00091 3.07545 D37 -1.00126 0.00000 0.00108 0.00038 0.00146 -0.99980 D38 -3.10869 0.00000 0.00105 0.00046 0.00151 -3.10718 D39 1.15170 0.00001 0.00109 0.00045 0.00154 1.15324 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003485 0.001800 NO RMS Displacement 0.000844 0.001200 YES Predicted change in Energy=-5.106946D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003584 0.014274 0.009242 2 6 0 0.004521 -0.021806 1.536020 3 6 0 1.441948 -0.015254 2.060645 4 6 0 1.552265 -0.157063 3.569947 5 8 0 2.908125 -0.213904 4.018323 6 1 0 3.334031 -0.953927 3.568586 7 1 0 1.126944 0.709938 4.075091 8 1 0 0.997528 -1.044308 3.903272 9 1 0 1.991483 -0.843300 1.593727 10 1 0 1.942720 0.910175 1.752829 11 6 0 -0.811068 1.144624 2.093416 12 1 0 -1.812416 1.160762 1.655719 13 1 0 -0.925298 1.089627 3.177771 14 1 0 -0.324698 2.095525 1.852391 15 1 0 -0.469573 -0.958690 1.856906 16 1 0 -1.014198 -0.030072 -0.386540 17 1 0 0.462759 0.941192 -0.348271 18 1 0 0.567499 -0.823426 -0.409098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527205 0.000000 3 C 2.505598 1.530187 0.000000 4 C 3.886694 2.559427 1.519958 0.000000 5 O 4.955922 3.824873 2.453903 1.429206 0.000000 6 H 4.969731 4.010712 2.595182 1.951841 0.965035 7 H 4.275163 2.870917 2.164053 1.089844 2.007315 8 H 4.155959 2.763233 2.156788 1.098199 2.086430 9 H 2.682866 2.150861 1.098026 2.137587 2.667403 10 H 2.757351 2.161529 1.096331 2.143215 2.707033 11 C 2.507017 1.528540 2.534260 3.075691 4.402643 12 H 2.706137 2.171187 3.483944 4.089256 5.454825 13 H 3.472576 2.189793 2.841230 2.801135 4.135318 14 H 2.799388 2.166002 2.760397 3.398109 4.525027 15 H 2.141121 1.097946 2.141377 2.768564 4.078637 16 H 1.092927 2.175797 3.467216 4.717696 5.900952 17 H 1.094456 2.165155 2.770645 4.212555 5.136264 18 H 1.093046 2.177848 2.741794 4.152903 5.045008 6 7 8 9 10 6 H 0.000000 7 H 2.810023 0.000000 8 H 2.362081 1.767385 0.000000 9 H 2.390552 3.052400 2.522370 0.000000 10 H 2.950864 2.469511 3.055781 1.761353 0.000000 11 C 4.874616 2.805686 3.367197 3.472150 2.784656 12 H 5.883611 3.833593 4.220143 4.299972 3.764740 13 H 4.740330 2.271793 2.962649 3.840966 3.207520 14 H 5.062685 2.994580 3.976549 3.750772 2.560498 15 H 4.171004 3.202114 2.519391 2.477777 3.053301 16 H 5.950094 5.003824 4.845431 3.690111 3.768863 17 H 5.213199 4.478923 4.722690 3.048404 2.570188 18 H 4.846926 4.772016 4.339383 2.457526 3.093628 11 12 13 14 15 11 C 0.000000 12 H 1.092949 0.000000 13 H 1.091741 1.763145 0.000000 14 H 1.094925 1.767984 1.768950 0.000000 15 H 2.143942 2.517097 2.479511 3.057652 0.000000 16 H 2.751610 2.495207 3.737104 3.163287 2.488372 17 H 2.761495 3.039837 3.792322 2.606815 3.056403 18 H 3.469330 3.723502 4.330572 3.798766 2.495714 16 17 18 16 H 0.000000 17 H 1.768112 0.000000 18 H 1.769657 1.768770 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -2.123546 -1.007345 -0.044067 2 6 0 -1.025897 -0.019463 0.345303 3 6 0 0.328117 -0.507036 -0.174689 4 6 0 1.504288 0.355249 0.253514 5 8 0 2.758042 -0.165343 -0.193378 6 1 0 2.842003 -1.062471 0.152173 7 1 0 1.440587 1.349123 -0.189111 8 1 0 1.502322 0.474161 1.345255 9 1 0 0.497772 -1.529407 0.188129 10 1 0 0.305587 -0.559530 -1.269530 11 6 0 -1.364884 1.378754 -0.170944 12 1 0 -2.362976 1.680713 0.156426 13 1 0 -0.659073 2.133199 0.181961 14 1 0 -1.353449 1.390786 -1.265743 15 1 0 -0.974054 0.020653 1.441291 16 1 0 -3.093474 -0.697078 0.352751 17 1 0 -2.210191 -1.067662 -1.133419 18 1 0 -1.907859 -2.010692 0.332132 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8895382 1.7357950 1.4873219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.5507136097 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.89D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-5066/567314/Gau-30945.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000002 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -271.265911200 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0009 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 228 NOA= 19 NOB= 19 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.74180889D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Estimated scratch disk usage= 501613524 words. Actual scratch disk usage= 480966100 words. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3913888332D-01 E2= -0.1210282855D+00 alpha-beta T2 = 0.2377733664D+00 E2= -0.7777395135D+00 beta-beta T2 = 0.3913888332D-01 E2= -0.1210282855D+00 ANorm= 0.1147192718D+01 E2 = -0.1019796084D+01 EUMP2 = -0.27228570728455D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.89D-03 Max=2.09D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.59D-04 Max=5.47D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-04 Max=1.87D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.55D-05 Max=4.89D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.08D-05 Max=3.33D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.77D-06 Max=3.89D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.50D-06 Max=1.35D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.70D-07 Max=2.87D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-07 Max=1.15D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.62D-08 Max=2.58D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.13D-09 Max=8.43D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.40D-09 Max=1.82D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.63D-10 Max=3.85D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.84D-11 Max=7.70D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000003229 -0.000004582 -0.000013656 2 6 0.000009423 0.000004578 0.000012547 3 6 -0.000009111 -0.000007204 -0.000004879 4 6 0.000003890 0.000006589 0.000005777 5 8 -0.000002349 -0.000008095 -0.000005260 6 1 0.000002061 0.000003385 0.000003555 7 1 -0.000002376 -0.000000723 -0.000001076 8 1 0.000002501 0.000000658 -0.000002025 9 1 0.000001792 0.000000091 0.000000982 10 1 -0.000001335 -0.000000110 0.000000631 11 6 -0.000006147 0.000000208 0.000005032 12 1 0.000000844 0.000000063 0.000001228 13 1 -0.000002419 0.000004182 -0.000000815 14 1 0.000001777 -0.000001633 -0.000001329 15 1 0.000002632 0.000001767 -0.000002482 16 1 0.000002306 0.000000032 -0.000000783 17 1 -0.000000064 0.000000366 0.000004085 18 1 -0.000000197 0.000000429 -0.000001535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013656 RMS 0.000004358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011796 RMS 0.000002583 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.88D-08 DEPred=-5.11D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 5.00D-03 DXMaxT set to 4.18D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00187 0.00292 0.00296 0.00328 0.00417 Eigenvalues --- 0.03472 0.03793 0.04754 0.04847 0.04948 Eigenvalues --- 0.05150 0.05368 0.05427 0.05550 0.05558 Eigenvalues --- 0.05653 0.08413 0.11822 0.12470 0.14033 Eigenvalues --- 0.15772 0.15996 0.16002 0.16009 0.16033 Eigenvalues --- 0.16462 0.16535 0.17182 0.17446 0.22181 Eigenvalues --- 0.23434 0.28839 0.29051 0.30681 0.33198 Eigenvalues --- 0.33299 0.33503 0.33633 0.33880 0.33933 Eigenvalues --- 0.34076 0.34085 0.34180 0.34268 0.34537 Eigenvalues --- 0.35331 0.39844 0.53653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.33539487D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01876 0.04129 -0.14135 0.07586 0.00543 Iteration 1 RMS(Cart)= 0.00010142 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88600 0.00001 0.00002 0.00002 0.00004 2.88604 R2 2.06533 0.00000 0.00000 0.00000 -0.00001 2.06533 R3 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 R4 2.06556 0.00000 -0.00001 0.00000 0.00000 2.06556 R5 2.89163 -0.00001 -0.00001 -0.00001 -0.00002 2.89161 R6 2.88852 0.00001 0.00002 0.00000 0.00002 2.88854 R7 2.07482 0.00000 0.00000 -0.00001 -0.00001 2.07481 R8 2.87230 0.00000 0.00001 -0.00001 0.00001 2.87231 R9 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 R10 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 R11 2.70081 0.00000 -0.00003 0.00001 -0.00002 2.70079 R12 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R13 2.07530 0.00000 0.00000 0.00000 -0.00001 2.07529 R14 1.82365 0.00000 -0.00001 0.00000 -0.00001 1.82364 R15 2.06537 0.00000 -0.00001 0.00000 0.00000 2.06537 R16 2.06309 0.00000 -0.00001 0.00001 0.00000 2.06309 R17 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 A1 1.94082 0.00000 0.00001 0.00001 0.00002 1.94085 A2 1.92444 -0.00001 -0.00001 -0.00005 -0.00005 1.92439 A3 1.94357 0.00000 0.00001 0.00001 0.00002 1.94359 A4 1.88260 0.00000 -0.00001 0.00001 0.00000 1.88260 A5 1.88677 0.00000 -0.00001 0.00001 0.00000 1.88678 A6 1.88347 0.00000 0.00000 0.00001 0.00001 1.88347 A7 1.92115 0.00000 -0.00001 0.00000 -0.00001 1.92114 A8 1.92432 0.00000 0.00000 -0.00002 -0.00002 1.92430 A9 1.88817 0.00000 -0.00001 -0.00001 -0.00002 1.88815 A10 1.95297 0.00000 0.00001 0.00001 0.00003 1.95300 A11 1.88502 0.00000 -0.00001 0.00001 0.00000 1.88502 A12 1.89040 0.00000 0.00001 0.00001 0.00002 1.89041 A13 1.99131 0.00000 0.00003 -0.00001 0.00002 1.99133 A14 1.89770 0.00000 0.00001 0.00002 0.00003 1.89773 A15 1.91392 0.00000 -0.00001 -0.00001 -0.00002 1.91390 A16 1.89185 0.00000 -0.00002 0.00001 -0.00001 1.89184 A17 1.90118 0.00000 -0.00002 0.00000 -0.00002 1.90116 A18 1.86353 0.00000 0.00000 0.00000 0.00000 1.86353 A19 1.96502 0.00000 0.00001 0.00000 0.00001 1.96502 A20 1.93661 0.00000 0.00000 0.00000 0.00000 1.93661 A21 1.91783 0.00000 -0.00001 -0.00001 -0.00003 1.91780 A22 1.83015 0.00000 0.00001 0.00002 0.00003 1.83018 A23 1.93035 0.00000 -0.00001 0.00000 -0.00001 1.93034 A24 1.88063 0.00000 0.00000 0.00001 0.00000 1.88063 A25 1.87861 0.00001 0.00005 0.00000 0.00005 1.87866 A26 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A27 1.96014 0.00001 0.00003 0.00002 0.00006 1.96019 A28 1.92350 -0.00001 -0.00001 -0.00003 -0.00004 1.92345 A29 1.87826 0.00000 -0.00002 0.00001 -0.00001 1.87826 A30 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A31 1.88480 0.00000 -0.00001 0.00000 0.00000 1.88479 D1 3.10206 0.00000 0.00007 -0.00005 0.00001 3.10208 D2 -1.01825 0.00000 0.00008 -0.00005 0.00003 -1.01822 D3 1.04605 0.00000 0.00008 -0.00005 0.00003 1.04608 D4 -1.09370 0.00000 0.00006 -0.00006 0.00000 -1.09371 D5 1.06916 0.00000 0.00007 -0.00006 0.00001 1.06918 D6 3.13347 0.00000 0.00008 -0.00006 0.00001 3.13348 D7 0.99658 0.00000 0.00006 -0.00008 -0.00002 0.99656 D8 -3.12374 0.00000 0.00007 -0.00007 0.00000 -3.12374 D9 -1.05943 0.00000 0.00008 -0.00008 0.00000 -1.05944 D10 -3.06401 0.00000 0.00013 -0.00005 0.00007 -3.06393 D11 -0.95028 0.00000 0.00013 -0.00004 0.00010 -0.95018 D12 1.08136 0.00000 0.00013 -0.00003 0.00010 1.08146 D13 1.07303 0.00000 0.00012 -0.00004 0.00009 1.07311 D14 -3.09643 0.00000 0.00013 -0.00002 0.00011 -3.09632 D15 -1.06479 0.00000 0.00013 -0.00002 0.00011 -1.06468 D16 -1.00604 0.00000 0.00011 -0.00006 0.00005 -1.00600 D17 1.10768 0.00000 0.00012 -0.00005 0.00007 1.10775 D18 3.13932 0.00000 0.00012 -0.00004 0.00007 3.13940 D19 0.93095 0.00000 0.00009 -0.00002 0.00007 0.93102 D20 3.03128 0.00000 0.00009 0.00001 0.00010 3.03138 D21 -1.14967 0.00000 0.00010 0.00000 0.00010 -1.14957 D22 3.07530 0.00000 0.00009 -0.00002 0.00006 3.07537 D23 -1.10755 0.00000 0.00009 0.00000 0.00009 -1.10746 D24 0.99469 0.00000 0.00010 0.00000 0.00009 0.99478 D25 -1.13198 0.00000 0.00009 0.00000 0.00009 -1.13189 D26 0.96835 0.00000 0.00009 0.00002 0.00012 0.96846 D27 3.07058 0.00000 0.00010 0.00002 0.00012 3.07070 D28 3.09068 0.00000 0.00011 0.00001 0.00012 3.09080 D29 -1.14732 0.00000 0.00013 0.00003 0.00016 -1.14716 D30 0.93068 0.00000 0.00012 0.00002 0.00015 0.93082 D31 0.97371 0.00000 0.00009 -0.00001 0.00008 0.97378 D32 3.01889 0.00000 0.00011 0.00000 0.00012 3.01901 D33 -1.18629 0.00000 0.00010 0.00000 0.00010 -1.18619 D34 -1.04774 0.00000 0.00011 -0.00002 0.00009 -1.04764 D35 0.99745 0.00000 0.00013 0.00000 0.00014 0.99758 D36 3.07545 0.00000 0.00012 0.00000 0.00012 3.07557 D37 -0.99980 0.00000 -0.00006 0.00007 0.00001 -0.99979 D38 -3.10718 0.00000 -0.00008 0.00006 -0.00001 -3.10720 D39 1.15324 0.00000 -0.00007 0.00005 -0.00003 1.15321 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-2.013426D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5272 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,18) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5302 -DE/DX = 0.0 ! ! R6 R(2,11) 1.5285 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.52 -DE/DX = 0.0 ! ! R9 R(3,9) 1.098 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0963 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4292 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0898 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0982 -DE/DX = 0.0 ! ! R14 R(5,6) 0.965 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0917 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.2011 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.2622 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.3583 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.8648 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.1042 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.9148 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0738 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.2552 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.1842 -DE/DX = 0.0 ! ! A10 A(3,2,11) 111.8969 -DE/DX = 0.0 ! ! A11 A(3,2,15) 108.0036 -DE/DX = 0.0 ! ! A12 A(11,2,15) 108.3117 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.0935 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.7304 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.6597 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.3952 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.9294 -DE/DX = 0.0 ! ! A18 A(9,3,10) 106.7724 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.5872 -DE/DX = 0.0 ! ! A20 A(3,4,7) 110.9594 -DE/DX = 0.0 ! ! A21 A(3,4,8) 109.8833 -DE/DX = 0.0 ! ! A22 A(5,4,7) 104.86 -DE/DX = 0.0 ! ! A23 A(5,4,8) 110.601 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.7521 -DE/DX = 0.0 ! ! A25 A(4,5,6) 107.6367 -DE/DX = 0.0 ! ! A26 A(2,11,12) 110.7374 -DE/DX = 0.0 ! ! A27 A(2,11,13) 112.3076 -DE/DX = 0.0 ! ! A28 A(2,11,14) 110.2084 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.6166 -DE/DX = 0.0 ! ! A30 A(12,11,14) 107.8181 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.991 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 177.7352 -DE/DX = 0.0 ! ! D2 D(16,1,2,11) -58.3415 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 59.9343 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -62.6647 -DE/DX = 0.0 ! ! D5 D(17,1,2,11) 61.2586 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 179.5344 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 57.0998 -DE/DX = 0.0 ! ! D8 D(18,1,2,11) -178.9769 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -60.7011 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -175.5546 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -54.4471 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 61.9575 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 61.48 -DE/DX = 0.0 ! ! D14 D(11,2,3,9) -177.4124 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -61.0078 -DE/DX = 0.0 ! ! D16 D(15,2,3,4) -57.6421 -DE/DX = 0.0 ! ! D17 D(15,2,3,9) 63.4655 -DE/DX = 0.0 ! ! D18 D(15,2,3,10) 179.8701 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 53.3396 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 173.6796 -DE/DX = 0.0 ! ! D21 D(1,2,11,14) -65.8711 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) 176.202 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) -63.458 -DE/DX = 0.0 ! ! D24 D(3,2,11,14) 56.9913 -DE/DX = 0.0 ! ! D25 D(15,2,11,12) -64.8579 -DE/DX = 0.0 ! ! D26 D(15,2,11,13) 55.4821 -DE/DX = 0.0 ! ! D27 D(15,2,11,14) 175.9314 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 177.0829 -DE/DX = 0.0 ! ! D29 D(2,3,4,7) -65.7368 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 53.3239 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) 55.7894 -DE/DX = 0.0 ! ! D32 D(9,3,4,7) 172.9698 -DE/DX = 0.0 ! ! D33 D(9,3,4,8) -67.9695 -DE/DX = 0.0 ! ! D34 D(10,3,4,5) -60.0309 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) 57.1495 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) 176.2102 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -57.2843 -DE/DX = 0.0 ! ! D38 D(7,4,5,6) -178.0285 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) 66.0757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003584 0.014274 0.009242 2 6 0 0.004521 -0.021806 1.536020 3 6 0 1.441948 -0.015254 2.060645 4 6 0 1.552265 -0.157063 3.569947 5 8 0 2.908125 -0.213904 4.018323 6 1 0 3.334031 -0.953927 3.568586 7 1 0 1.126944 0.709938 4.075091 8 1 0 0.997528 -1.044308 3.903272 9 1 0 1.991483 -0.843300 1.593727 10 1 0 1.942720 0.910175 1.752829 11 6 0 -0.811068 1.144624 2.093416 12 1 0 -1.812416 1.160762 1.655719 13 1 0 -0.925298 1.089627 3.177771 14 1 0 -0.324698 2.095525 1.852391 15 1 0 -0.469573 -0.958690 1.856906 16 1 0 -1.014198 -0.030072 -0.386540 17 1 0 0.462759 0.941192 -0.348271 18 1 0 0.567499 -0.823426 -0.409098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527205 0.000000 3 C 2.505598 1.530187 0.000000 4 C 3.886694 2.559427 1.519958 0.000000 5 O 4.955922 3.824873 2.453903 1.429206 0.000000 6 H 4.969731 4.010712 2.595182 1.951841 0.965035 7 H 4.275163 2.870917 2.164053 1.089844 2.007315 8 H 4.155959 2.763233 2.156788 1.098199 2.086430 9 H 2.682866 2.150861 1.098026 2.137587 2.667403 10 H 2.757351 2.161529 1.096331 2.143215 2.707033 11 C 2.507017 1.528540 2.534260 3.075691 4.402643 12 H 2.706137 2.171187 3.483944 4.089256 5.454825 13 H 3.472576 2.189793 2.841230 2.801135 4.135318 14 H 2.799388 2.166002 2.760397 3.398109 4.525027 15 H 2.141121 1.097946 2.141377 2.768564 4.078637 16 H 1.092927 2.175797 3.467216 4.717696 5.900952 17 H 1.094456 2.165155 2.770645 4.212555 5.136264 18 H 1.093046 2.177848 2.741794 4.152903 5.045008 6 7 8 9 10 6 H 0.000000 7 H 2.810023 0.000000 8 H 2.362081 1.767385 0.000000 9 H 2.390552 3.052400 2.522370 0.000000 10 H 2.950864 2.469511 3.055781 1.761353 0.000000 11 C 4.874616 2.805686 3.367197 3.472150 2.784656 12 H 5.883611 3.833593 4.220143 4.299972 3.764740 13 H 4.740330 2.271793 2.962649 3.840966 3.207520 14 H 5.062685 2.994580 3.976549 3.750772 2.560498 15 H 4.171004 3.202114 2.519391 2.477777 3.053301 16 H 5.950094 5.003824 4.845431 3.690111 3.768863 17 H 5.213199 4.478923 4.722690 3.048404 2.570188 18 H 4.846926 4.772016 4.339383 2.457526 3.093628 11 12 13 14 15 11 C 0.000000 12 H 1.092949 0.000000 13 H 1.091741 1.763145 0.000000 14 H 1.094925 1.767984 1.768950 0.000000 15 H 2.143942 2.517097 2.479511 3.057652 0.000000 16 H 2.751610 2.495207 3.737104 3.163287 2.488372 17 H 2.761495 3.039837 3.792322 2.606815 3.056403 18 H 3.469330 3.723502 4.330572 3.798766 2.495714 16 17 18 16 H 0.000000 17 H 1.768112 0.000000 18 H 1.769657 1.768770 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -2.123546 -1.007345 -0.044067 2 6 0 -1.025897 -0.019463 0.345303 3 6 0 0.328117 -0.507036 -0.174689 4 6 0 1.504288 0.355249 0.253514 5 8 0 2.758042 -0.165343 -0.193378 6 1 0 2.842003 -1.062471 0.152173 7 1 0 1.440587 1.349123 -0.189111 8 1 0 1.502322 0.474161 1.345255 9 1 0 0.497772 -1.529407 0.188129 10 1 0 0.305587 -0.559530 -1.269530 11 6 0 -1.364884 1.378754 -0.170944 12 1 0 -2.362976 1.680713 0.156426 13 1 0 -0.659073 2.133199 0.181961 14 1 0 -1.353449 1.390786 -1.265743 15 1 0 -0.974054 0.020653 1.441291 16 1 0 -3.093474 -0.697078 0.352751 17 1 0 -2.210191 -1.067662 -1.133419 18 1 0 -1.907859 -2.010692 0.332132 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8895382 1.7357950 1.4873219 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.55406 -11.27134 -11.23027 -11.21997 -11.21417 Alpha occ. eigenvalues -- -11.21415 -1.35365 -1.09820 -0.98507 -0.93329 Alpha occ. eigenvalues -- -0.85587 -0.77256 -0.68954 -0.63874 -0.61730 Alpha occ. eigenvalues -- -0.61334 -0.56518 -0.54849 -0.53757 -0.53546 Alpha occ. eigenvalues -- -0.50281 -0.47129 -0.46574 -0.46044 -0.43285 Alpha virt. eigenvalues -- 0.06902 0.07844 0.08239 0.08730 0.10966 Alpha virt. eigenvalues -- 0.11292 0.11440 0.12157 0.12607 0.14207 Alpha virt. eigenvalues -- 0.14846 0.15780 0.16721 0.17161 0.18177 Alpha virt. eigenvalues -- 0.18833 0.21035 0.22135 0.25611 0.27128 Alpha virt. eigenvalues -- 0.28179 0.30159 0.30212 0.30902 0.32111 Alpha virt. eigenvalues -- 0.32581 0.33830 0.34562 0.35507 0.36201 Alpha virt. eigenvalues -- 0.37314 0.37863 0.38435 0.39407 0.41353 Alpha virt. eigenvalues -- 0.42409 0.42712 0.44062 0.45776 0.46160 Alpha virt. eigenvalues -- 0.49901 0.52263 0.52676 0.55481 0.58721 Alpha virt. eigenvalues -- 0.61430 0.62936 0.65454 0.66076 0.69346 Alpha virt. eigenvalues -- 0.71327 0.73030 0.74939 0.76866 0.79149 Alpha virt. eigenvalues -- 0.79862 0.80834 0.82022 0.82611 0.84091 Alpha virt. eigenvalues -- 0.84896 0.85929 0.88333 0.89867 0.90969 Alpha virt. eigenvalues -- 0.93365 0.93796 0.94683 0.95174 0.97650 Alpha virt. eigenvalues -- 0.99607 1.02777 1.04219 1.08769 1.10858 Alpha virt. eigenvalues -- 1.12660 1.13991 1.16532 1.19904 1.24154 Alpha virt. eigenvalues -- 1.26585 1.27670 1.29205 1.32487 1.32959 Alpha virt. eigenvalues -- 1.37388 1.39394 1.40364 1.43052 1.45974 Alpha virt. eigenvalues -- 1.47255 1.48050 1.51944 1.53587 1.54581 Alpha virt. eigenvalues -- 1.58438 1.59790 1.62815 1.68028 1.70505 Alpha virt. eigenvalues -- 1.71314 1.74520 1.75524 1.78257 1.79346 Alpha virt. eigenvalues -- 1.84070 1.98004 1.99437 2.00744 2.04456 Alpha virt. eigenvalues -- 2.06369 2.08573 2.10053 2.14397 2.18485 Alpha virt. eigenvalues -- 2.21227 2.25462 2.25972 2.34979 2.37770 Alpha virt. eigenvalues -- 2.40642 2.42398 2.49482 2.50351 2.52273 Alpha virt. eigenvalues -- 2.55370 2.57058 2.58990 2.61232 2.62443 Alpha virt. eigenvalues -- 2.63828 2.66956 2.67990 2.71271 2.72359 Alpha virt. eigenvalues -- 2.72966 2.74986 2.76518 2.76949 2.80972 Alpha virt. eigenvalues -- 2.82104 2.87882 2.95192 2.99057 3.00137 Alpha virt. eigenvalues -- 3.01873 3.03755 3.06557 3.07945 3.13983 Alpha virt. eigenvalues -- 3.20316 3.22302 3.25151 3.28044 3.34907 Alpha virt. eigenvalues -- 3.40014 3.45661 3.58526 3.62404 3.65137 Alpha virt. eigenvalues -- 3.68745 3.70050 3.71979 3.73262 3.75641 Alpha virt. eigenvalues -- 3.76922 3.79905 3.84378 3.86121 3.88804 Alpha virt. eigenvalues -- 3.91810 3.92743 3.94895 3.95993 3.99800 Alpha virt. eigenvalues -- 4.03778 4.05285 4.07952 4.09324 4.11775 Alpha virt. eigenvalues -- 4.16977 4.22648 4.23358 4.28155 4.38952 Alpha virt. eigenvalues -- 4.60684 4.61906 4.64012 4.66740 4.68089 Alpha virt. eigenvalues -- 4.69641 4.77568 4.88108 4.96429 5.01386 Alpha virt. eigenvalues -- 5.64293 5.98875 6.33416 7.44178 7.55352 Alpha virt. eigenvalues -- 7.59034 7.72209 7.89334 25.01039 25.11071 Alpha virt. eigenvalues -- 25.14328 25.19275 25.23189 51.66605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.645649 -0.157828 0.263597 -0.201038 0.007818 -0.000678 2 C -0.157828 5.624088 -0.309300 0.065938 -0.001393 0.005623 3 C 0.263597 -0.309300 5.926177 -0.338318 -0.021797 -0.007306 4 C -0.201038 0.065938 -0.338318 5.515747 0.152456 -0.005347 5 O 0.007818 -0.001393 -0.021797 0.152456 8.182269 0.272062 6 H -0.000678 0.005623 -0.007306 -0.005347 0.272062 0.467896 7 H -0.003497 0.003728 -0.064427 0.477269 -0.048251 0.007696 8 H 0.010740 -0.003183 0.046364 0.352437 -0.035810 -0.006685 9 H -0.005319 -0.020450 0.415366 -0.033804 -0.003656 0.004435 10 H -0.005099 -0.024437 0.503205 -0.064567 -0.001555 0.000456 11 C -0.164445 0.002202 -0.120055 0.140092 -0.000873 -0.000379 12 H -0.008914 -0.051589 0.030910 -0.002066 0.000018 0.000000 13 H 0.016925 -0.007836 -0.031699 0.011699 0.000302 -0.000060 14 H -0.020002 0.002114 -0.014717 -0.006305 0.000038 -0.000003 15 H -0.059887 0.563505 -0.065572 -0.007983 -0.000475 0.000173 16 H 0.433342 -0.056827 0.032696 -0.000075 0.000026 -0.000002 17 H 0.408865 0.050465 -0.050272 0.004415 -0.000099 0.000009 18 H 0.415693 -0.041034 -0.015861 -0.000407 0.000006 -0.000010 7 8 9 10 11 12 1 C -0.003497 0.010740 -0.005319 -0.005099 -0.164445 -0.008914 2 C 0.003728 -0.003183 -0.020450 -0.024437 0.002202 -0.051589 3 C -0.064427 0.046364 0.415366 0.503205 -0.120055 0.030910 4 C 0.477269 0.352437 -0.033804 -0.064567 0.140092 -0.002066 5 O -0.048251 -0.035810 -0.003656 -0.001555 -0.000873 0.000018 6 H 0.007696 -0.006685 0.004435 0.000456 -0.000379 0.000000 7 H 0.574881 -0.042277 0.005952 -0.006445 -0.007470 0.000215 8 H -0.042277 0.605018 -0.007150 0.005007 -0.018241 -0.000082 9 H 0.005952 -0.007150 0.597471 -0.039917 0.011424 -0.000226 10 H -0.006445 0.005007 -0.039917 0.529896 -0.024696 -0.000380 11 C -0.007470 -0.018241 0.011424 -0.024696 5.490198 0.422422 12 H 0.000215 -0.000082 -0.000226 -0.000380 0.422422 0.552040 13 H -0.003269 -0.000022 -0.000276 0.000240 0.404623 -0.024588 14 H 0.000015 0.000048 -0.000229 0.001451 0.436413 -0.029021 15 H 0.000227 0.000851 -0.007606 0.005190 -0.076967 -0.004836 16 H -0.000009 0.000000 -0.000096 -0.000381 -0.021060 0.002501 17 H 0.000021 -0.000035 -0.000055 0.001373 -0.020604 -0.000303 18 H -0.000011 0.000076 0.001990 0.000123 0.026319 0.000077 13 14 15 16 17 18 1 C 0.016925 -0.020002 -0.059887 0.433342 0.408865 0.415693 2 C -0.007836 0.002114 0.563505 -0.056827 0.050465 -0.041034 3 C -0.031699 -0.014717 -0.065572 0.032696 -0.050272 -0.015861 4 C 0.011699 -0.006305 -0.007983 -0.000075 0.004415 -0.000407 5 O 0.000302 0.000038 -0.000475 0.000026 -0.000099 0.000006 6 H -0.000060 -0.000003 0.000173 -0.000002 0.000009 -0.000010 7 H -0.003269 0.000015 0.000227 -0.000009 0.000021 -0.000011 8 H -0.000022 0.000048 0.000851 0.000000 -0.000035 0.000076 9 H -0.000276 -0.000229 -0.007606 -0.000096 -0.000055 0.001990 10 H 0.000240 0.001451 0.005190 -0.000381 0.001373 0.000123 11 C 0.404623 0.436413 -0.076967 -0.021060 -0.020604 0.026319 12 H -0.024588 -0.029021 -0.004836 0.002501 -0.000303 0.000077 13 H 0.557889 -0.030443 -0.006577 -0.000020 -0.000371 -0.000251 14 H -0.030443 0.530805 0.005156 0.000115 0.001806 -0.000388 15 H -0.006577 0.005156 0.594164 -0.006614 0.005576 -0.006301 16 H -0.000020 0.000115 -0.006614 0.552287 -0.030891 -0.022875 17 H -0.000371 0.001806 0.005576 -0.030891 0.537745 -0.031783 18 H -0.000251 -0.000388 -0.006301 -0.022875 -0.031783 0.559904 Mulliken charges: 1 1 C -0.575923 2 C 0.356213 3 C -0.178992 4 C -0.060143 5 O -0.501085 6 H 0.262119 7 H 0.105652 8 H 0.092946 9 H 0.082146 10 H 0.120536 11 C -0.478902 12 H 0.113821 13 H 0.113733 14 H 0.123146 15 H 0.067977 16 H 0.117883 17 H 0.124139 18 H 0.114733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.219167 2 C 0.424190 3 C 0.023691 4 C 0.138454 5 O -0.238966 11 C -0.128202 Electronic spatial extent (au): = 845.7935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5228 Y= -0.8308 Z= 1.0450 Tot= 2.0251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1956 YY= -38.4184 ZZ= -40.2983 XY= -3.3282 XZ= 2.6668 YZ= -0.7493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2248 YY= 3.5524 ZZ= 1.6725 XY= -3.3282 XZ= 2.6668 YZ= -0.7493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2657 YYY= -3.8932 ZZZ= -0.4687 XYY= 12.3110 XXY= -9.8385 XXZ= 8.7021 XZZ= 2.9140 YZZ= -0.2498 YYZ= 1.2437 XYZ= -2.0352 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.5396 YYYY= -239.7881 ZZZZ= -87.7002 XXXY= -44.6833 XXXZ= 14.2907 YYYX= -8.4798 YYYZ= -2.3828 ZZZX= 2.4901 ZZZY= -0.0860 XXYY= -155.6316 XXZZ= -148.9781 YYZZ= -56.8240 XXYZ= -3.9013 YYXZ= -0.3979 ZZXY= -0.7081 N-N= 2.545507136097D+02 E-N=-1.143102583202D+03 KE= 2.710320196526D+02 B after Tr= 0.002559 0.004137 0.003594 Rot= 0.999999 0.000473 -0.000091 0.001433 Ang= 0.17 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,4,B6,3,A5,2,D4,0 H,4,B7,3,A6,2,D5,0 H,3,B8,2,A7,1,D6,0 H,3,B9,2,A8,1,D7,0 C,2,B10,1,A9,3,D8,0 H,11,B11,2,A10,1,D9,0 H,11,B12,2,A11,1,D10,0 H,11,B13,2,A12,1,D11,0 H,2,B14,1,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.52720461 B2=1.53018699 B3=1.51995801 B4=1.42920558 B5=0.96503533 B6=1.08984415 B7=1.09819935 B8=1.09802627 B9=1.0963306 B10=1.52853973 B11=1.09294907 B12=1.09174115 B13=1.09492515 B14=1.0979459 B15=1.09292702 B16=1.09445642 B17=1.09304648 A1=110.07378189 A2=114.09347783 A3=112.58722969 A4=107.63666086 A5=110.95936087 A6=109.88333708 A7=108.73043695 A8=109.65973036 A9=110.25521276 A10=110.73740396 A11=112.30763897 A12=110.20841103 A13=108.18416804 A14=111.20107165 A15=110.26219762 A16=111.35830807 D1=-175.55463087 D2=177.08285247 D3=-57.284256 D4=-65.7367635 D5=53.32394013 D6=-54.44708049 D7=61.95751799 D8=123.92330296 D9=53.33956222 D10=173.67960082 D11=-65.87107902 D12=-117.80093624 D13=177.73521615 D14=-62.6646675 D15=57.09979783 1\1\GINC-COMPUTE-0-45\FOpt\RMP2-FC\6-311+G(2d,p)\C5H12O1\ZDANOVSKAIA\2 4-May-2016\0\\#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\9 react ant2 C5H12O\\0,1\C,0.0043477678,0.0139292622,0.0089676504\C,0.00528501 83,-0.0221502023,1.5357457338\C,1.442712498,-0.0155982533,2.0603708698 \C,1.5530295904,-0.157407904,3.5696728673\O,2.9088896511,-0.2142485636 ,4.018049067\H,3.334795007,-0.9542715854,3.5683116556\H,1.1277078952,0 .7095933152,4.0748170075\H,0.9982922655,-1.0446523983,3.9029978017\H,1 .9922476099,-0.8436444432,1.5934529281\H,1.9434837644,0.909830408,1.75 25548273\C,-0.8103035872,1.1442793435,2.0931424078\H,-1.8116518437,1.1 6041715,1.6554451357\H,-0.924533578,1.089282694,3.1774973369\H,-0.3239 338582,2.0951800994,1.8521168346\H,-0.4688089852,-0.9590346115,1.85663 14905\H,-1.0134339447,-0.0304164894,-0.3868142377\H,0.4635232801,0.940 8476403,-0.3485446234\H,0.5682635142,-0.8237708266,-0.4093721673\\Vers ion=EM64L-G09RevD.01\State=1-A\HF=-271.2659112\MP2=-272.2857073\RMSD=3 .194e-09\RMSF=4.358e-06\Dipole=-0.3747831,-0.4050565,-0.5220538\PG=C01 [X(C5H12O1)]\\@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 1 hours 16 minutes 23.4 seconds. File lengths (MBytes): RWF= 3710 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue May 24 08:21:12 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-311+G(2d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567314/Gau-30945.chk" ------------------ 9 reactant2 C5H12O ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.003583528,0.0142739491,0.0092416636 C,0,0.0045207784,-0.0218055153,1.5360197471 C,0,1.4419482582,-0.0152535663,2.0606448831 C,0,1.5522653505,-0.157063217,3.5699468806 O,0,2.9081254113,-0.2139038766,4.0183230803 H,0,3.3340307671,-0.9539268984,3.5685856689 H,0,1.1269436554,0.7099380022,4.0750910207 H,0,0.9975280257,-1.0443077113,3.9032718149 H,0,1.99148337,-0.8432997562,1.5937269414 H,0,1.9427195246,0.910175095,1.7528288406 C,0,-0.811067827,1.1446240304,2.0934164211 H,0,-1.8124160835,1.160761837,1.655719149 H,0,-0.9252978178,1.089627381,3.1777713502 H,0,-0.3246980981,2.0955247864,1.8523908479 H,0,-0.469573225,-0.9586899245,1.8569055038 H,0,-1.0141981845,-0.0300718025,-0.3865402244 H,0,0.4627590403,0.9411923273,-0.3482706101 H,0,0.5674992743,-0.8234261396,-0.4090981541 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5272 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0929 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.093 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5302 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.5285 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0979 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.52 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.098 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.0963 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4292 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0898 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0982 calculate D2E/DX2 analytically ! ! R14 R(5,6) 0.965 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0929 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0917 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0949 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.2011 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.2622 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.3583 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 107.8648 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 108.1042 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.9148 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.0738 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 110.2552 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.1842 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 111.8969 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 108.0036 calculate D2E/DX2 analytically ! ! A12 A(11,2,15) 108.3117 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.0935 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 108.7304 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 109.6597 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.3952 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 108.9294 calculate D2E/DX2 analytically ! ! A18 A(9,3,10) 106.7724 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.5872 calculate D2E/DX2 analytically ! ! A20 A(3,4,7) 110.9594 calculate D2E/DX2 analytically ! ! A21 A(3,4,8) 109.8833 calculate D2E/DX2 analytically ! ! A22 A(5,4,7) 104.86 calculate D2E/DX2 analytically ! ! A23 A(5,4,8) 110.601 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.7521 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 107.6367 calculate D2E/DX2 analytically ! ! A26 A(2,11,12) 110.7374 calculate D2E/DX2 analytically ! ! A27 A(2,11,13) 112.3076 calculate D2E/DX2 analytically ! ! A28 A(2,11,14) 110.2084 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.6166 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 107.8181 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.991 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 177.7352 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,11) -58.3415 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,15) 59.9343 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) -62.6647 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,11) 61.2586 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) 179.5344 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) 57.0998 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,11) -178.9769 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,15) -60.7011 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -175.5546 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) -54.4471 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 61.9575 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) 61.48 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,9) -177.4124 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,10) -61.0078 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,4) -57.6421 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,9) 63.4655 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,10) 179.8701 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) 53.3396 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) 173.6796 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,14) -65.8711 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,12) 176.202 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,13) -63.458 calculate D2E/DX2 analytically ! ! D24 D(3,2,11,14) 56.9913 calculate D2E/DX2 analytically ! ! D25 D(15,2,11,12) -64.8579 calculate D2E/DX2 analytically ! ! D26 D(15,2,11,13) 55.4821 calculate D2E/DX2 analytically ! ! D27 D(15,2,11,14) 175.9314 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 177.0829 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,7) -65.7368 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,8) 53.3239 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,5) 55.7894 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,7) 172.9698 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,8) -67.9695 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,5) -60.0309 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,7) 57.1495 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,8) 176.2102 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -57.2843 calculate D2E/DX2 analytically ! ! D38 D(7,4,5,6) -178.0285 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,6) 66.0757 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003584 0.014274 0.009242 2 6 0 0.004521 -0.021806 1.536020 3 6 0 1.441948 -0.015254 2.060645 4 6 0 1.552265 -0.157063 3.569947 5 8 0 2.908125 -0.213904 4.018323 6 1 0 3.334031 -0.953927 3.568586 7 1 0 1.126944 0.709938 4.075091 8 1 0 0.997528 -1.044308 3.903272 9 1 0 1.991483 -0.843300 1.593727 10 1 0 1.942720 0.910175 1.752829 11 6 0 -0.811068 1.144624 2.093416 12 1 0 -1.812416 1.160762 1.655719 13 1 0 -0.925298 1.089627 3.177771 14 1 0 -0.324698 2.095525 1.852391 15 1 0 -0.469573 -0.958690 1.856906 16 1 0 -1.014198 -0.030072 -0.386540 17 1 0 0.462759 0.941192 -0.348271 18 1 0 0.567499 -0.823426 -0.409098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527205 0.000000 3 C 2.505598 1.530187 0.000000 4 C 3.886694 2.559427 1.519958 0.000000 5 O 4.955922 3.824873 2.453903 1.429206 0.000000 6 H 4.969731 4.010712 2.595182 1.951841 0.965035 7 H 4.275163 2.870917 2.164053 1.089844 2.007315 8 H 4.155959 2.763233 2.156788 1.098199 2.086430 9 H 2.682866 2.150861 1.098026 2.137587 2.667403 10 H 2.757351 2.161529 1.096331 2.143215 2.707033 11 C 2.507017 1.528540 2.534260 3.075691 4.402643 12 H 2.706137 2.171187 3.483944 4.089256 5.454825 13 H 3.472576 2.189793 2.841230 2.801135 4.135318 14 H 2.799388 2.166002 2.760397 3.398109 4.525027 15 H 2.141121 1.097946 2.141377 2.768564 4.078637 16 H 1.092927 2.175797 3.467216 4.717696 5.900952 17 H 1.094456 2.165155 2.770645 4.212555 5.136264 18 H 1.093046 2.177848 2.741794 4.152903 5.045008 6 7 8 9 10 6 H 0.000000 7 H 2.810023 0.000000 8 H 2.362081 1.767385 0.000000 9 H 2.390552 3.052400 2.522370 0.000000 10 H 2.950864 2.469511 3.055781 1.761353 0.000000 11 C 4.874616 2.805686 3.367197 3.472150 2.784656 12 H 5.883611 3.833593 4.220143 4.299972 3.764740 13 H 4.740330 2.271793 2.962649 3.840966 3.207520 14 H 5.062685 2.994580 3.976549 3.750772 2.560498 15 H 4.171004 3.202114 2.519391 2.477777 3.053301 16 H 5.950094 5.003824 4.845431 3.690111 3.768863 17 H 5.213199 4.478923 4.722690 3.048404 2.570188 18 H 4.846926 4.772016 4.339383 2.457526 3.093628 11 12 13 14 15 11 C 0.000000 12 H 1.092949 0.000000 13 H 1.091741 1.763145 0.000000 14 H 1.094925 1.767984 1.768950 0.000000 15 H 2.143942 2.517097 2.479511 3.057652 0.000000 16 H 2.751610 2.495207 3.737104 3.163287 2.488372 17 H 2.761495 3.039837 3.792322 2.606815 3.056403 18 H 3.469330 3.723502 4.330572 3.798766 2.495714 16 17 18 16 H 0.000000 17 H 1.768112 0.000000 18 H 1.769657 1.768770 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -2.123546 -1.007345 -0.044067 2 6 0 -1.025897 -0.019463 0.345303 3 6 0 0.328117 -0.507036 -0.174689 4 6 0 1.504288 0.355249 0.253514 5 8 0 2.758042 -0.165343 -0.193378 6 1 0 2.842003 -1.062471 0.152173 7 1 0 1.440587 1.349123 -0.189111 8 1 0 1.502322 0.474161 1.345255 9 1 0 0.497772 -1.529407 0.188129 10 1 0 0.305587 -0.559530 -1.269530 11 6 0 -1.364884 1.378754 -0.170944 12 1 0 -2.362976 1.680713 0.156426 13 1 0 -0.659073 2.133199 0.181961 14 1 0 -1.353449 1.390786 -1.265743 15 1 0 -0.974054 0.020653 1.441291 16 1 0 -3.093474 -0.697078 0.352751 17 1 0 -2.210191 -1.067662 -1.133419 18 1 0 -1.907859 -2.010692 0.332132 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8895382 1.7357950 1.4873219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.5507136097 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.89D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-5066/567314/Gau-30945.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -271.265911200 A.U. after 1 cycles NFock= 1 Conv=0.82D-09 -V/T= 2.0009 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 228 NOA= 19 NOB= 19 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.74180891D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Permanent disk used for amplitudes= 33821425 words. Estimated scratch disk usage= 509191208 words. Actual scratch disk usage= 488473128 words. GetIJB would need an additional 34867671 words of memory to use all 4 processors. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3913888330D-01 E2= -0.1210282853D+00 alpha-beta T2 = 0.2377733663D+00 E2= -0.7777395130D+00 beta-beta T2 = 0.3913888330D-01 E2= -0.1210282853D+00 ANorm= 0.1147192718D+01 E2 = -0.1019796084D+01 EUMP2 = -0.27228570728368D+03 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 57. 54 vectors produced by pass 0 Test12= 9.17D-15 1.75D-09 XBig12= 1.57D+01 7.66D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.17D-15 1.75D-09 XBig12= 5.44D-01 9.63D-02. 54 vectors produced by pass 2 Test12= 9.17D-15 1.75D-09 XBig12= 1.17D-02 1.05D-02. 54 vectors produced by pass 3 Test12= 9.17D-15 1.75D-09 XBig12= 1.48D-04 1.02D-03. 54 vectors produced by pass 4 Test12= 9.17D-15 1.75D-09 XBig12= 1.20D-06 8.67D-05. 54 vectors produced by pass 5 Test12= 9.17D-15 1.75D-09 XBig12= 7.23D-09 6.83D-06. 43 vectors produced by pass 6 Test12= 9.17D-15 1.75D-09 XBig12= 3.99D-11 5.95D-07. 7 vectors produced by pass 7 Test12= 9.17D-15 1.75D-09 XBig12= 2.15D-13 4.75D-08. 2 vectors produced by pass 8 Test12= 9.17D-15 1.75D-09 XBig12= 1.08D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.88D-15 Solved reduced A of dimension 376 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 54601250 In DefCFB: NBatch= 1 ICI= 25 ICA=209 LFMax= 17 Large arrays: LIAPS= 1203087600 LIARS= 260926050 words. Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 32136583 LASXX= 149004675 LTotXX= 149004675 LenRXX= 299903800 LTotAB= 150899125 MaxLAS= 171820350 LenRXY= 0 NonZer= 448908475 LenScr= 681184768 LnRSAI= 171820350 LnScr1= 262425600 LExtra= 0 Total= 1415334518 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3913888330D-01 E2= -0.1210282853D+00 alpha-beta T2 = 0.2377733663D+00 E2= -0.7777395130D+00 beta-beta T2 = 0.3913888330D-01 E2= -0.1210282853D+00 ANorm= 0.1622375501D+01 E2 = -0.1019796084D+01 EUMP2 = -0.27228570728368D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.89D-03 Max=2.09D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=6.59D-04 Max=5.47D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-04 Max=1.87D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.55D-05 Max=4.89D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.08D-05 Max=3.33D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.77D-06 Max=3.89D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.50D-06 Max=1.35D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.70D-07 Max=2.87D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-07 Max=1.15D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.62D-08 Max=2.58D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.13D-09 Max=8.43D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.40D-09 Max=1.82D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.63D-10 Max=3.85D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.84D-11 Max=7.70D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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. Would need an additional 897015978 words for in-memory AO integral storage. DD1Dir will call FoFJK 7 times, MxPair= 94 NAB= 325 NAA= 0 NBB= 0 NumPrc= 4. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 94 IRICut= 117 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 94 NMatS0= 0 NMatT0= 47 NMatD0= 94 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 8.47% of shell-pairs survive. Discarding MO integrals. ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.55406 -11.27134 -11.23027 -11.21997 -11.21417 Alpha occ. eigenvalues -- -11.21415 -1.35365 -1.09820 -0.98507 -0.93329 Alpha occ. eigenvalues -- -0.85587 -0.77256 -0.68954 -0.63874 -0.61730 Alpha occ. eigenvalues -- -0.61334 -0.56518 -0.54849 -0.53757 -0.53546 Alpha occ. eigenvalues -- -0.50281 -0.47129 -0.46574 -0.46044 -0.43285 Alpha virt. eigenvalues -- 0.06902 0.07844 0.08239 0.08730 0.10966 Alpha virt. eigenvalues -- 0.11292 0.11440 0.12157 0.12607 0.14207 Alpha virt. eigenvalues -- 0.14846 0.15780 0.16721 0.17161 0.18177 Alpha virt. eigenvalues -- 0.18833 0.21035 0.22135 0.25611 0.27128 Alpha virt. eigenvalues -- 0.28179 0.30159 0.30212 0.30902 0.32111 Alpha virt. eigenvalues -- 0.32581 0.33830 0.34562 0.35507 0.36201 Alpha virt. eigenvalues -- 0.37314 0.37863 0.38435 0.39407 0.41353 Alpha virt. eigenvalues -- 0.42409 0.42712 0.44062 0.45776 0.46160 Alpha virt. eigenvalues -- 0.49901 0.52263 0.52676 0.55481 0.58721 Alpha virt. eigenvalues -- 0.61430 0.62936 0.65454 0.66076 0.69346 Alpha virt. eigenvalues -- 0.71327 0.73030 0.74939 0.76866 0.79149 Alpha virt. eigenvalues -- 0.79862 0.80834 0.82022 0.82611 0.84091 Alpha virt. eigenvalues -- 0.84896 0.85929 0.88333 0.89867 0.90969 Alpha virt. eigenvalues -- 0.93365 0.93796 0.94683 0.95174 0.97650 Alpha virt. eigenvalues -- 0.99607 1.02777 1.04219 1.08769 1.10858 Alpha virt. eigenvalues -- 1.12660 1.13991 1.16532 1.19904 1.24154 Alpha virt. eigenvalues -- 1.26585 1.27670 1.29205 1.32487 1.32959 Alpha virt. eigenvalues -- 1.37388 1.39394 1.40364 1.43052 1.45974 Alpha virt. eigenvalues -- 1.47255 1.48050 1.51944 1.53587 1.54581 Alpha virt. eigenvalues -- 1.58438 1.59790 1.62815 1.68028 1.70505 Alpha virt. eigenvalues -- 1.71314 1.74520 1.75524 1.78257 1.79346 Alpha virt. eigenvalues -- 1.84070 1.98004 1.99437 2.00744 2.04456 Alpha virt. eigenvalues -- 2.06369 2.08573 2.10053 2.14397 2.18485 Alpha virt. eigenvalues -- 2.21227 2.25462 2.25972 2.34979 2.37770 Alpha virt. eigenvalues -- 2.40642 2.42398 2.49482 2.50351 2.52273 Alpha virt. eigenvalues -- 2.55370 2.57058 2.58990 2.61232 2.62443 Alpha virt. eigenvalues -- 2.63828 2.66956 2.67990 2.71271 2.72359 Alpha virt. eigenvalues -- 2.72966 2.74986 2.76518 2.76949 2.80972 Alpha virt. eigenvalues -- 2.82104 2.87882 2.95192 2.99057 3.00137 Alpha virt. eigenvalues -- 3.01873 3.03755 3.06557 3.07945 3.13983 Alpha virt. eigenvalues -- 3.20316 3.22302 3.25151 3.28044 3.34907 Alpha virt. eigenvalues -- 3.40014 3.45661 3.58526 3.62404 3.65137 Alpha virt. eigenvalues -- 3.68745 3.70050 3.71979 3.73262 3.75641 Alpha virt. eigenvalues -- 3.76922 3.79905 3.84378 3.86121 3.88804 Alpha virt. eigenvalues -- 3.91810 3.92743 3.94895 3.95993 3.99800 Alpha virt. eigenvalues -- 4.03778 4.05285 4.07952 4.09324 4.11775 Alpha virt. eigenvalues -- 4.16977 4.22648 4.23358 4.28155 4.38952 Alpha virt. eigenvalues -- 4.60684 4.61906 4.64012 4.66740 4.68089 Alpha virt. eigenvalues -- 4.69641 4.77568 4.88108 4.96429 5.01386 Alpha virt. eigenvalues -- 5.64293 5.98875 6.33416 7.44178 7.55352 Alpha virt. eigenvalues -- 7.59034 7.72209 7.89334 25.01039 25.11071 Alpha virt. eigenvalues -- 25.14328 25.19275 25.23189 51.66605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.645649 -0.157828 0.263597 -0.201038 0.007818 -0.000678 2 C -0.157828 5.624088 -0.309300 0.065938 -0.001393 0.005623 3 C 0.263597 -0.309300 5.926177 -0.338318 -0.021797 -0.007306 4 C -0.201038 0.065938 -0.338318 5.515747 0.152456 -0.005347 5 O 0.007818 -0.001393 -0.021797 0.152456 8.182269 0.272062 6 H -0.000678 0.005623 -0.007306 -0.005347 0.272062 0.467896 7 H -0.003497 0.003728 -0.064427 0.477269 -0.048251 0.007696 8 H 0.010740 -0.003183 0.046364 0.352437 -0.035810 -0.006685 9 H -0.005319 -0.020450 0.415366 -0.033804 -0.003656 0.004435 10 H -0.005099 -0.024437 0.503205 -0.064567 -0.001555 0.000456 11 C -0.164445 0.002202 -0.120055 0.140092 -0.000873 -0.000379 12 H -0.008914 -0.051589 0.030910 -0.002066 0.000018 0.000000 13 H 0.016925 -0.007836 -0.031699 0.011699 0.000302 -0.000060 14 H -0.020002 0.002114 -0.014717 -0.006305 0.000038 -0.000003 15 H -0.059887 0.563505 -0.065572 -0.007983 -0.000475 0.000173 16 H 0.433342 -0.056827 0.032696 -0.000075 0.000026 -0.000002 17 H 0.408865 0.050465 -0.050272 0.004415 -0.000099 0.000009 18 H 0.415693 -0.041034 -0.015861 -0.000407 0.000006 -0.000010 7 8 9 10 11 12 1 C -0.003497 0.010740 -0.005319 -0.005099 -0.164445 -0.008914 2 C 0.003728 -0.003183 -0.020450 -0.024437 0.002202 -0.051589 3 C -0.064427 0.046364 0.415366 0.503205 -0.120055 0.030910 4 C 0.477269 0.352437 -0.033804 -0.064567 0.140092 -0.002066 5 O -0.048251 -0.035810 -0.003656 -0.001555 -0.000873 0.000018 6 H 0.007696 -0.006685 0.004435 0.000456 -0.000379 0.000000 7 H 0.574881 -0.042277 0.005952 -0.006445 -0.007470 0.000215 8 H -0.042277 0.605018 -0.007150 0.005007 -0.018241 -0.000082 9 H 0.005952 -0.007150 0.597471 -0.039917 0.011424 -0.000226 10 H -0.006445 0.005007 -0.039917 0.529896 -0.024696 -0.000380 11 C -0.007470 -0.018241 0.011424 -0.024696 5.490198 0.422422 12 H 0.000215 -0.000082 -0.000226 -0.000380 0.422422 0.552040 13 H -0.003269 -0.000022 -0.000276 0.000240 0.404623 -0.024588 14 H 0.000015 0.000048 -0.000229 0.001451 0.436413 -0.029021 15 H 0.000227 0.000851 -0.007606 0.005190 -0.076967 -0.004836 16 H -0.000009 0.000000 -0.000096 -0.000381 -0.021060 0.002501 17 H 0.000021 -0.000035 -0.000055 0.001373 -0.020604 -0.000303 18 H -0.000011 0.000076 0.001990 0.000123 0.026319 0.000077 13 14 15 16 17 18 1 C 0.016925 -0.020002 -0.059887 0.433342 0.408865 0.415693 2 C -0.007836 0.002114 0.563505 -0.056827 0.050465 -0.041034 3 C -0.031699 -0.014717 -0.065572 0.032696 -0.050272 -0.015861 4 C 0.011699 -0.006305 -0.007983 -0.000075 0.004415 -0.000407 5 O 0.000302 0.000038 -0.000475 0.000026 -0.000099 0.000006 6 H -0.000060 -0.000003 0.000173 -0.000002 0.000009 -0.000010 7 H -0.003269 0.000015 0.000227 -0.000009 0.000021 -0.000011 8 H -0.000022 0.000048 0.000851 0.000000 -0.000035 0.000076 9 H -0.000276 -0.000229 -0.007606 -0.000096 -0.000055 0.001990 10 H 0.000240 0.001451 0.005190 -0.000381 0.001373 0.000123 11 C 0.404623 0.436413 -0.076967 -0.021060 -0.020604 0.026319 12 H -0.024588 -0.029021 -0.004836 0.002501 -0.000303 0.000077 13 H 0.557889 -0.030443 -0.006577 -0.000020 -0.000371 -0.000251 14 H -0.030443 0.530805 0.005156 0.000115 0.001806 -0.000388 15 H -0.006577 0.005156 0.594164 -0.006614 0.005576 -0.006301 16 H -0.000020 0.000115 -0.006614 0.552287 -0.030891 -0.022875 17 H -0.000371 0.001806 0.005576 -0.030891 0.537745 -0.031783 18 H -0.000251 -0.000388 -0.006301 -0.022875 -0.031783 0.559904 Mulliken charges: 1 1 C -0.575923 2 C 0.356213 3 C -0.178991 4 C -0.060143 5 O -0.501085 6 H 0.262119 7 H 0.105652 8 H 0.092946 9 H 0.082146 10 H 0.120536 11 C -0.478902 12 H 0.113821 13 H 0.113733 14 H 0.123146 15 H 0.067977 16 H 0.117883 17 H 0.124139 18 H 0.114733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.219167 2 C 0.424190 3 C 0.023691 4 C 0.138454 5 O -0.238966 11 C -0.128202 APT charges: 1 1 C 0.040714 2 C 0.120064 3 C 0.008861 4 C 0.487966 5 O -0.625156 6 H 0.246092 7 H -0.016677 8 H -0.066939 9 H -0.045948 10 H -0.021979 11 C 0.024834 12 H -0.015952 13 H -0.013111 14 H -0.009762 15 H -0.059649 16 H -0.023407 17 H -0.011904 18 H -0.018047 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012644 2 C 0.060415 3 C -0.059066 4 C 0.404350 5 O -0.379064 11 C -0.013991 Electronic spatial extent (au): = 845.7935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5228 Y= -0.8308 Z= 1.0450 Tot= 2.0251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1956 YY= -38.4184 ZZ= -40.2983 XY= -3.3282 XZ= 2.6668 YZ= -0.7493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2248 YY= 3.5524 ZZ= 1.6725 XY= -3.3282 XZ= 2.6668 YZ= -0.7493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2657 YYY= -3.8932 ZZZ= -0.4687 XYY= 12.3110 XXY= -9.8385 XXZ= 8.7021 XZZ= 2.9140 YZZ= -0.2498 YYZ= 1.2437 XYZ= -2.0352 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.5396 YYYY= -239.7881 ZZZZ= -87.7002 XXXY= -44.6833 XXXZ= 14.2907 YYYX= -8.4798 YYYZ= -2.3828 ZZZX= 2.4901 ZZZY= -0.0860 XXYY= -155.6316 XXZZ= -148.9781 YYZZ= -56.8240 XXYZ= -3.9013 YYXZ= -0.3979 ZZXY= -0.7081 N-N= 2.545507136097D+02 E-N=-1.143102582938D+03 KE= 2.710320195804D+02 Exact polarizability: 73.623 -0.666 65.505 0.017 0.481 58.344 Approx polarizability: 54.744 -1.074 55.711 -0.447 -0.165 55.091 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.2068 -0.2644 -0.0007 -0.0003 0.0004 0.9332 Low frequencies --- 88.9303 116.8237 184.6103 Diagonal vibrational polarizability: 19.4195671 11.2822742 28.2494150 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 -- 88.9303 116.8237 184.6103 Red. masses -- 1.7863 2.6869 3.0291 Frc consts -- 0.0083 0.0216 0.0608 IR Inten -- 3.0497 2.0227 1.4858 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.06 -0.04 0.04 -0.09 -0.14 0.07 0.11 2 6 0.00 0.04 -0.02 -0.03 -0.02 0.05 0.05 -0.07 -0.05 3 6 0.00 0.05 -0.04 0.00 -0.11 0.21 -0.01 -0.13 -0.15 4 6 0.03 -0.10 0.18 -0.02 -0.03 0.08 -0.09 -0.07 -0.01 5 8 0.00 0.03 -0.06 -0.04 0.11 -0.16 0.04 0.18 0.08 6 1 0.01 -0.09 -0.36 0.12 0.11 -0.21 0.20 0.20 0.09 7 1 0.02 0.05 0.50 -0.18 -0.02 0.13 -0.19 -0.04 0.07 8 1 0.09 -0.45 0.21 0.15 -0.07 0.08 -0.23 -0.16 0.00 9 1 -0.07 -0.02 -0.21 -0.02 -0.06 0.37 0.00 -0.16 -0.22 10 1 0.05 0.25 -0.05 0.04 -0.27 0.22 -0.02 -0.03 -0.16 11 6 -0.05 0.00 -0.10 0.12 -0.01 -0.04 0.16 -0.03 -0.02 12 1 -0.02 0.02 -0.03 0.03 -0.01 -0.31 0.18 0.04 -0.02 13 1 -0.03 0.03 -0.23 0.02 -0.02 0.16 0.21 -0.09 -0.01 14 1 -0.16 -0.09 -0.10 0.42 -0.01 -0.03 0.16 -0.02 -0.02 15 1 0.03 0.10 -0.03 -0.18 0.00 0.05 0.17 -0.07 -0.06 16 1 0.01 0.02 0.02 -0.07 0.09 -0.21 -0.01 0.17 0.35 17 1 0.03 -0.12 0.07 0.09 0.06 -0.10 -0.40 0.15 0.13 18 1 0.02 0.03 0.17 -0.14 0.02 -0.08 -0.18 0.02 0.01 4 5 6 A A A Frequencies -- 236.9055 263.1732 295.5467 Red. masses -- 1.0598 1.1508 1.1579 Frc consts -- 0.0350 0.0470 0.0596 IR Inten -- 1.1601 3.2419 95.6791 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.02 0.04 -0.04 -0.01 0.01 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 3 6 0.00 0.03 -0.01 0.02 -0.02 0.06 -0.01 0.00 -0.01 4 6 0.01 0.01 0.01 0.03 -0.01 0.02 0.03 -0.05 0.01 5 8 -0.01 -0.03 0.00 0.02 0.01 -0.02 0.03 -0.02 -0.05 6 1 -0.08 -0.07 -0.08 0.12 0.06 0.11 0.50 0.32 0.71 7 1 0.03 0.02 0.03 0.01 -0.01 0.01 0.02 -0.03 0.07 8 1 0.01 -0.02 0.01 0.06 0.01 0.02 0.06 -0.10 0.02 9 1 0.00 0.02 -0.02 0.00 0.00 0.13 -0.04 -0.02 -0.06 10 1 0.00 0.04 -0.01 0.05 -0.10 0.06 0.00 0.05 -0.01 11 6 -0.01 0.00 -0.03 -0.04 -0.02 -0.02 -0.06 0.02 0.01 12 1 -0.16 -0.14 -0.36 0.09 0.09 0.29 -0.13 -0.09 -0.10 13 1 -0.22 0.07 0.25 0.13 -0.03 -0.36 -0.17 0.06 0.12 14 1 0.36 0.06 -0.03 -0.43 -0.15 -0.03 0.06 0.06 0.01 15 1 0.01 0.03 0.00 -0.03 0.01 0.01 -0.01 0.02 -0.01 16 1 0.09 -0.24 0.39 0.05 -0.14 0.26 -0.02 0.04 -0.04 17 1 -0.29 0.28 0.04 -0.25 0.37 -0.04 0.02 -0.03 0.00 18 1 0.24 -0.09 -0.31 0.12 -0.07 -0.39 -0.03 0.02 0.05 7 8 9 A A A Frequencies -- 340.3134 389.7975 440.1988 Red. masses -- 2.2707 2.4390 2.4040 Frc consts -- 0.1549 0.2183 0.2745 IR Inten -- 19.7896 5.1570 0.2493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 -0.01 -0.14 0.03 -0.01 0.15 0.16 -0.03 2 6 0.00 -0.01 -0.01 -0.01 -0.12 0.07 0.13 0.02 0.16 3 6 0.05 -0.05 0.02 0.05 0.15 -0.01 -0.02 -0.05 -0.04 4 6 0.10 -0.03 -0.04 0.07 0.14 0.05 -0.09 -0.05 -0.03 5 8 0.17 0.03 0.04 -0.04 -0.06 -0.04 -0.08 0.01 0.02 6 1 -0.06 -0.17 -0.42 -0.05 0.03 0.19 -0.05 0.02 0.03 7 1 0.06 -0.05 -0.10 0.18 0.15 0.06 -0.14 -0.05 -0.02 8 1 0.08 0.03 -0.05 0.13 0.12 0.05 -0.15 -0.05 -0.03 9 1 0.01 -0.02 0.12 0.23 0.09 -0.26 -0.01 -0.09 -0.16 10 1 0.05 -0.16 0.03 0.02 0.39 -0.02 -0.17 0.08 -0.04 11 6 -0.17 -0.04 0.02 0.06 -0.16 -0.03 -0.04 -0.10 -0.02 12 1 -0.28 -0.30 -0.08 0.06 -0.05 -0.14 -0.13 -0.27 -0.13 13 1 -0.38 0.10 0.14 0.10 -0.16 -0.10 -0.22 0.14 -0.17 14 1 -0.06 0.02 0.02 0.14 -0.32 -0.03 -0.03 -0.35 -0.02 15 1 -0.01 -0.02 -0.01 -0.03 -0.14 0.07 0.19 0.02 0.15 16 1 -0.07 0.33 -0.08 -0.08 0.25 -0.04 0.10 0.18 -0.18 17 1 -0.07 0.06 -0.01 -0.12 0.11 -0.01 0.37 0.35 -0.05 18 1 -0.35 0.08 0.07 -0.39 -0.03 -0.04 0.00 0.07 -0.16 10 11 12 A A A Frequencies -- 476.3201 790.0089 845.7598 Red. masses -- 2.5507 1.1816 2.3826 Frc consts -- 0.3410 0.4345 1.0041 IR Inten -- 4.8153 1.1166 0.3185 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.02 -0.01 -0.01 0.00 -0.12 -0.11 0.01 2 6 0.14 -0.03 -0.18 0.01 -0.01 0.00 0.04 -0.02 0.14 3 6 0.15 -0.05 0.00 0.04 -0.06 0.06 0.14 -0.09 -0.07 4 6 -0.04 0.07 0.08 0.00 -0.03 0.05 0.02 0.03 -0.01 5 8 -0.17 -0.05 -0.03 -0.02 0.01 -0.01 -0.04 -0.01 0.00 6 1 -0.17 0.02 0.13 0.04 -0.01 -0.07 -0.11 0.01 0.06 7 1 -0.06 0.07 0.09 -0.19 -0.22 -0.36 0.01 0.09 0.13 8 1 -0.01 0.05 0.09 0.13 0.43 0.00 -0.06 -0.14 0.01 9 1 0.17 0.03 0.23 -0.04 -0.25 -0.46 0.32 -0.04 -0.01 10 1 0.42 -0.24 0.01 0.08 0.49 0.03 0.13 -0.14 -0.07 11 6 -0.04 0.00 0.02 0.00 0.05 -0.02 -0.03 0.20 -0.02 12 1 -0.07 -0.27 0.19 -0.01 -0.03 0.03 -0.08 0.23 -0.19 13 1 -0.17 0.06 0.14 -0.05 0.09 -0.01 -0.09 0.35 -0.23 14 1 -0.15 0.24 0.03 -0.06 0.10 -0.02 0.01 -0.09 -0.03 15 1 0.18 -0.03 -0.18 -0.08 0.03 0.00 0.22 -0.04 0.13 16 1 0.13 0.27 0.13 0.00 -0.01 0.03 -0.24 -0.21 -0.21 17 1 -0.17 -0.07 0.05 -0.05 -0.03 0.00 0.16 0.11 -0.02 18 1 -0.10 0.07 0.14 0.00 -0.01 0.01 -0.20 -0.21 -0.20 13 14 15 A A A Frequencies -- 936.4173 962.2980 975.7231 Red. masses -- 1.1525 1.5354 1.4070 Frc consts -- 0.5954 0.8377 0.7892 IR Inten -- 1.0287 4.7650 3.2657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.07 0.00 -0.08 -0.05 -0.10 0.05 0.01 2 6 0.01 0.02 0.00 0.10 -0.02 0.02 -0.01 0.06 -0.01 3 6 0.01 0.01 0.00 -0.05 0.04 0.09 -0.01 -0.06 -0.01 4 6 0.00 -0.01 0.00 -0.02 -0.01 -0.07 0.01 0.06 0.01 5 8 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 -0.01 6 1 0.02 0.00 -0.01 -0.06 0.01 0.05 -0.12 0.00 0.06 7 1 -0.02 -0.03 -0.03 0.01 0.10 0.17 0.01 0.10 0.10 8 1 -0.01 0.02 0.00 -0.05 -0.25 -0.04 0.04 -0.04 0.02 9 1 -0.05 0.02 0.04 0.11 0.02 -0.05 0.09 -0.07 -0.08 10 1 0.05 -0.02 0.00 -0.42 0.11 0.09 -0.04 0.02 -0.02 11 6 0.02 0.03 0.07 0.07 0.05 -0.05 0.09 -0.06 0.00 12 1 -0.08 -0.03 -0.19 0.02 -0.36 0.18 0.03 -0.47 0.20 13 1 -0.09 0.30 -0.29 -0.19 0.28 -0.02 -0.16 0.15 0.04 14 1 0.05 -0.47 0.06 -0.20 0.20 -0.05 -0.16 0.05 0.00 15 1 -0.08 -0.39 0.02 -0.19 0.08 0.03 -0.01 0.20 -0.01 16 1 0.06 -0.05 0.17 0.15 0.21 0.12 -0.32 -0.45 -0.14 17 1 -0.28 -0.35 -0.02 -0.26 -0.09 -0.03 0.17 -0.10 -0.01 18 1 0.22 0.18 0.23 -0.25 -0.11 0.01 0.37 0.15 0.02 16 17 18 A A A Frequencies -- 1000.0279 1034.9593 1091.9749 Red. masses -- 1.7044 3.6987 3.2180 Frc consts -- 1.0043 2.3342 2.2608 IR Inten -- 13.6658 63.2034 49.4450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 0.01 0.05 -0.03 0.03 0.03 0.00 0.01 2 6 0.09 0.07 -0.02 0.04 -0.08 -0.04 0.02 -0.05 -0.03 3 6 -0.05 0.13 -0.01 -0.20 -0.08 -0.04 -0.17 -0.13 -0.05 4 6 0.01 -0.09 0.03 -0.15 0.21 0.17 0.32 0.06 0.02 5 8 -0.03 0.02 0.01 0.21 -0.08 -0.09 -0.15 0.07 0.05 6 1 0.26 -0.01 -0.14 -0.24 -0.05 0.14 -0.12 0.08 0.03 7 1 0.03 -0.20 -0.24 -0.17 0.15 0.06 0.35 0.09 0.05 8 1 -0.01 0.24 0.00 0.06 0.26 0.16 0.41 0.13 0.03 9 1 -0.36 0.17 0.25 -0.36 -0.08 0.04 -0.41 -0.18 -0.07 10 1 0.21 -0.08 0.00 0.02 -0.08 -0.04 -0.39 -0.19 -0.05 11 6 0.06 -0.03 0.03 0.02 0.07 0.00 0.00 0.04 0.00 12 1 0.00 -0.23 0.03 -0.03 -0.03 -0.07 -0.03 -0.03 -0.03 13 1 -0.08 0.13 -0.05 -0.08 0.24 -0.15 -0.04 0.10 -0.06 14 1 -0.02 -0.11 0.02 -0.03 -0.09 0.00 -0.02 -0.01 -0.01 15 1 0.40 0.10 -0.04 0.35 -0.24 -0.05 0.13 -0.15 -0.03 16 1 -0.14 -0.08 -0.15 0.09 0.15 -0.03 0.05 0.06 0.01 17 1 0.07 0.09 -0.02 0.09 0.15 0.01 0.02 0.04 0.01 18 1 -0.20 -0.18 -0.16 -0.18 -0.13 -0.09 -0.04 -0.03 -0.02 19 20 21 A A A Frequencies -- 1129.2237 1172.9452 1205.3461 Red. masses -- 1.4117 1.9549 1.7324 Frc consts -- 1.0606 1.5846 1.4829 IR Inten -- 19.8788 2.1338 1.9468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.03 0.00 0.05 0.09 -0.08 0.05 -0.06 2 6 0.04 0.13 -0.02 -0.03 -0.14 -0.11 0.17 -0.05 0.03 3 6 0.04 -0.03 0.03 -0.03 0.08 0.11 -0.04 0.02 0.06 4 6 0.02 0.01 -0.06 0.00 -0.06 -0.12 -0.02 0.00 0.00 5 8 0.02 0.01 0.00 0.00 0.02 0.03 0.01 0.00 0.00 6 1 -0.51 0.05 0.26 -0.22 0.03 0.12 0.05 -0.01 -0.02 7 1 -0.36 0.08 0.14 -0.21 0.02 0.10 0.02 0.02 0.02 8 1 0.22 -0.20 -0.04 0.29 -0.27 -0.10 -0.01 -0.01 0.00 9 1 -0.36 -0.13 -0.08 -0.01 0.03 -0.03 -0.02 0.01 0.01 10 1 0.08 0.13 0.02 0.29 0.21 0.09 -0.28 0.07 0.07 11 6 -0.03 -0.06 0.05 0.02 0.05 0.00 -0.10 0.00 -0.06 12 1 0.00 0.15 -0.06 -0.03 -0.04 -0.07 0.03 0.32 0.00 13 1 0.10 -0.15 0.01 -0.06 0.17 -0.11 0.13 -0.27 0.10 14 1 0.13 -0.17 0.05 -0.05 -0.05 -0.01 0.13 0.25 -0.05 15 1 0.10 0.22 -0.02 0.17 -0.39 -0.11 0.50 -0.16 0.02 16 1 0.02 0.04 0.00 -0.13 -0.10 -0.13 -0.14 -0.27 0.04 17 1 -0.13 -0.04 -0.02 0.35 0.20 0.05 -0.05 -0.29 -0.04 18 1 -0.14 -0.08 -0.02 0.14 0.01 -0.11 0.26 0.17 0.08 22 23 24 A A A Frequencies -- 1232.4014 1296.7790 1330.9832 Red. masses -- 1.5989 1.3285 1.1619 Frc consts -- 1.4308 1.3163 1.2127 IR Inten -- 8.9825 2.5236 4.4223 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.02 -0.01 -0.06 0.00 0.00 -0.02 2 6 -0.04 -0.04 0.15 -0.04 0.03 0.06 -0.02 -0.04 -0.02 3 6 0.02 0.06 -0.09 -0.10 -0.05 0.02 -0.03 0.04 -0.04 4 6 0.03 -0.04 0.02 -0.03 0.02 -0.05 0.01 -0.06 0.05 5 8 0.01 0.01 -0.01 -0.01 0.00 0.03 0.01 0.01 0.00 6 1 -0.32 0.04 0.17 0.17 -0.02 -0.09 -0.18 0.02 0.09 7 1 -0.34 -0.10 -0.07 0.25 0.10 0.09 -0.33 -0.15 -0.11 8 1 0.21 0.06 0.00 0.28 -0.08 -0.04 0.40 0.11 0.03 9 1 -0.30 0.09 0.17 0.30 -0.02 -0.08 0.54 0.16 0.05 10 1 0.31 -0.16 -0.08 0.61 0.13 -0.01 -0.29 -0.17 -0.02 11 6 0.03 0.00 -0.10 0.01 0.00 -0.01 0.00 0.01 0.03 12 1 0.08 -0.10 0.18 0.01 -0.05 0.04 -0.03 0.02 -0.07 13 1 -0.10 0.00 0.16 -0.01 -0.02 0.05 0.02 0.04 -0.06 14 1 -0.14 0.34 -0.09 -0.01 0.00 -0.01 0.01 -0.09 0.03 15 1 -0.06 -0.26 0.16 0.40 0.18 0.03 0.16 0.38 -0.05 16 1 0.06 -0.01 0.11 0.12 0.08 0.11 0.03 0.04 0.03 17 1 -0.09 -0.10 -0.02 -0.15 -0.07 -0.04 -0.03 -0.03 -0.02 18 1 0.04 0.08 0.12 -0.04 0.04 0.11 0.05 0.03 0.03 25 26 27 A A A Frequencies -- 1373.0163 1382.4746 1392.4574 Red. masses -- 1.3277 1.3907 1.3726 Frc consts -- 1.4747 1.5660 1.5680 IR Inten -- 1.2312 3.4317 1.9429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 -0.03 0.02 0.01 0.01 0.01 -0.02 2 6 0.06 0.13 -0.01 0.13 -0.09 0.01 -0.08 -0.04 0.00 3 6 -0.02 -0.02 -0.03 -0.05 0.01 -0.04 0.11 0.00 -0.01 4 6 -0.05 0.01 0.00 -0.03 0.02 -0.02 -0.05 0.07 -0.03 5 8 -0.01 -0.01 0.03 0.00 -0.01 0.02 -0.02 -0.04 0.04 6 1 0.20 -0.03 -0.09 0.13 -0.02 -0.07 0.50 -0.08 -0.23 7 1 -0.11 0.03 0.03 0.05 0.05 0.04 -0.28 0.12 0.12 8 1 0.55 0.02 -0.01 0.29 -0.02 -0.02 0.39 -0.07 -0.03 9 1 0.28 0.05 0.02 -0.20 0.02 0.04 -0.37 -0.04 0.06 10 1 -0.08 -0.02 -0.03 0.31 -0.04 -0.05 -0.29 0.02 0.00 11 6 -0.02 -0.02 -0.03 -0.03 0.01 0.03 0.03 -0.02 0.01 12 1 0.03 -0.02 0.11 -0.02 0.14 -0.07 0.02 0.10 -0.10 13 1 0.05 -0.13 0.07 0.02 0.05 -0.13 -0.12 0.14 -0.04 14 1 0.07 0.02 -0.02 0.09 0.02 0.03 -0.13 0.10 0.01 15 1 -0.29 -0.57 0.03 -0.65 0.45 0.03 0.26 0.13 -0.02 16 1 -0.08 -0.02 -0.13 -0.04 -0.08 0.05 0.04 0.02 0.03 17 1 -0.01 0.06 0.03 0.11 -0.09 0.00 -0.03 0.01 -0.01 18 1 -0.09 -0.09 -0.10 0.07 0.01 -0.05 0.01 0.03 0.05 28 29 30 A A A Frequencies -- 1419.2564 1436.9436 1439.5392 Red. masses -- 1.2909 1.2937 1.2433 Frc consts -- 1.5320 1.5738 1.5180 IR Inten -- 8.8782 31.7313 4.6759 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 0.02 0.00 0.00 0.00 0.07 0.06 0.03 2 6 -0.02 -0.05 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 3 6 0.03 0.01 0.00 0.07 0.00 0.00 -0.03 -0.01 0.00 4 6 -0.03 0.00 0.00 -0.11 -0.06 0.01 0.03 0.00 0.00 5 8 0.00 0.00 0.00 0.01 0.04 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.31 0.06 0.14 -0.03 0.00 0.01 7 1 0.09 0.01 0.00 0.74 -0.03 -0.04 -0.06 -0.02 -0.01 8 1 0.11 0.00 -0.01 0.39 0.12 -0.01 -0.12 -0.01 0.00 9 1 -0.13 -0.01 0.01 -0.13 -0.02 0.05 0.13 0.03 0.03 10 1 -0.06 -0.02 0.00 -0.18 0.03 0.01 0.08 0.06 0.00 11 6 -0.01 0.09 -0.03 0.01 -0.03 0.02 0.02 -0.09 0.04 12 1 -0.06 -0.31 0.15 -0.02 0.05 -0.13 0.05 0.32 -0.23 13 1 0.18 -0.21 0.19 -0.03 0.08 -0.10 -0.19 0.25 -0.21 14 1 0.05 -0.37 -0.02 -0.07 0.17 0.01 -0.12 0.41 0.03 15 1 0.05 0.11 -0.01 0.05 -0.02 -0.01 -0.01 -0.03 -0.01 16 1 -0.15 -0.36 -0.16 0.01 0.01 0.00 -0.14 -0.28 -0.20 17 1 -0.31 -0.32 0.06 0.01 0.04 0.00 -0.31 -0.24 0.06 18 1 -0.36 -0.11 -0.18 0.02 0.01 0.03 -0.32 -0.11 -0.18 31 32 33 A A A Frequencies -- 1503.1161 1515.2336 1521.0412 Red. masses -- 1.0836 1.0506 1.0499 Frc consts -- 1.4425 1.4212 1.4312 IR Inten -- 0.5228 1.1861 4.0719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.03 -0.01 -0.02 0.01 -0.02 0.03 2 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 3 6 -0.01 -0.06 -0.04 0.00 -0.02 -0.02 0.00 -0.02 -0.01 4 6 0.02 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.01 0.01 0.01 0.00 0.00 -0.02 0.00 0.01 7 1 -0.01 -0.06 -0.15 -0.04 -0.02 -0.05 0.04 -0.01 -0.02 8 1 -0.02 -0.15 0.02 -0.01 -0.07 0.01 0.00 -0.02 0.00 9 1 0.04 0.18 0.56 -0.01 0.08 0.24 -0.03 0.05 0.19 10 1 -0.06 0.59 -0.05 -0.03 0.25 -0.02 -0.02 0.19 -0.02 11 6 0.02 0.02 0.00 -0.03 0.01 0.02 -0.02 -0.01 -0.02 12 1 -0.06 -0.02 -0.20 -0.06 -0.24 0.10 0.14 0.12 0.35 13 1 0.06 -0.10 0.15 0.19 -0.01 -0.38 -0.19 0.16 -0.01 14 1 -0.26 -0.06 0.00 0.33 0.20 0.01 0.31 -0.09 -0.01 15 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.08 0.00 16 1 0.06 0.07 0.12 -0.07 -0.27 -0.01 -0.08 0.31 -0.44 17 1 0.15 -0.17 0.00 -0.10 0.38 -0.03 -0.36 0.00 0.05 18 1 0.02 -0.05 -0.15 -0.18 0.12 0.42 0.37 0.01 -0.14 34 35 36 A A A Frequencies -- 1529.8639 1539.0570 1541.5580 Red. masses -- 1.0586 1.0453 1.0863 Frc consts -- 1.4598 1.4588 1.5210 IR Inten -- 4.2420 16.0704 1.6484 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 2 6 0.04 -0.01 0.01 0.02 -0.01 -0.03 0.01 -0.01 -0.01 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.07 -0.04 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 6 1 0.01 0.00 0.00 -0.03 0.01 0.01 -0.01 -0.01 0.00 7 1 0.00 -0.03 -0.08 0.07 -0.06 -0.14 -0.07 0.24 0.62 8 1 0.00 -0.09 0.01 0.02 -0.13 0.02 -0.08 0.65 -0.09 9 1 -0.02 -0.02 -0.05 0.02 0.02 0.04 0.03 0.06 0.16 10 1 0.04 -0.06 0.01 -0.03 0.05 0.00 -0.01 0.16 -0.02 11 6 0.03 0.02 0.01 0.01 -0.02 -0.03 0.01 0.00 0.00 12 1 -0.11 0.01 -0.37 0.21 0.38 0.23 0.02 0.06 -0.02 13 1 0.09 -0.17 0.23 -0.38 0.18 0.36 -0.04 -0.01 0.11 14 1 -0.45 -0.06 0.00 -0.02 -0.32 -0.02 -0.08 -0.08 0.00 15 1 -0.06 0.02 0.01 -0.05 0.02 -0.03 -0.03 0.02 -0.01 16 1 -0.14 0.00 -0.38 -0.02 -0.28 0.14 -0.02 -0.06 -0.01 17 1 -0.37 0.34 0.01 0.08 0.22 -0.03 -0.02 0.09 -0.01 18 1 0.16 0.11 0.27 -0.24 0.06 0.28 -0.03 0.03 0.09 37 38 39 A A A Frequencies -- 3033.8156 3036.9598 3041.7116 Red. masses -- 1.0674 1.0639 1.0817 Frc consts -- 5.7884 5.7813 5.8964 IR Inten -- 16.3366 39.4618 25.7385 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 0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.08 3 6 0.00 0.03 0.01 0.01 -0.06 -0.02 0.00 -0.02 0.01 4 6 0.00 -0.02 -0.06 0.00 -0.01 -0.03 0.00 0.00 -0.02 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.20 -0.11 -0.01 0.05 -0.03 0.00 0.03 -0.02 8 1 0.01 0.08 0.85 0.00 0.03 0.38 0.01 0.02 0.22 9 1 0.05 -0.29 0.11 -0.11 0.70 -0.26 -0.03 0.21 -0.08 10 1 -0.01 0.00 -0.29 0.01 0.00 0.47 0.00 -0.01 -0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.01 0.00 0.00 -0.02 0.00 0.01 -0.03 0.01 0.01 13 1 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 0.01 0.01 14 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.17 15 1 -0.01 -0.01 -0.15 -0.01 -0.01 -0.24 0.04 0.03 0.92 16 1 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.04 0.00 0.00 -0.02 -0.01 -0.01 -0.12 18 1 0.00 0.02 -0.01 0.01 -0.04 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3052.5476 3055.3549 3093.5484 Red. masses -- 1.0351 1.0372 1.0994 Frc consts -- 5.6825 5.7045 6.1990 IR Inten -- 27.8926 17.5134 21.2255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.08 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 0.18 -0.08 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.07 9 1 -0.01 0.05 -0.02 -0.01 0.07 -0.02 0.07 -0.46 0.15 10 1 0.00 0.00 0.03 0.00 0.00 0.01 0.02 0.04 0.82 11 6 0.01 -0.01 0.01 -0.01 0.04 -0.03 0.00 0.00 0.01 12 1 -0.19 0.05 0.07 0.46 -0.13 -0.16 0.02 -0.01 -0.01 13 1 0.11 0.11 0.06 -0.30 -0.30 -0.15 -0.03 -0.03 -0.01 14 1 0.00 0.00 -0.26 -0.01 0.00 0.62 0.00 0.00 -0.04 15 1 0.00 0.00 0.01 0.01 0.01 0.14 0.00 0.01 0.15 16 1 0.44 -0.15 -0.19 0.17 -0.06 -0.08 0.02 -0.01 -0.01 17 1 0.04 0.02 0.59 0.01 0.01 0.22 0.00 0.00 -0.05 18 1 -0.11 0.46 -0.18 -0.04 0.19 -0.07 -0.01 0.04 -0.01 43 44 45 A A A Frequencies -- 3132.9846 3136.7774 3142.2896 Red. masses -- 1.1014 1.1009 1.1022 Frc consts -- 6.3695 6.3821 6.4120 IR Inten -- 3.7124 46.0054 16.8507 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.01 -0.02 0.06 0.06 -0.06 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.01 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 0.02 -0.02 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.06 -0.03 0.00 -0.02 0.01 0.02 -0.24 0.11 8 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 0.07 9 1 0.00 0.01 0.00 -0.01 0.03 -0.01 0.00 -0.03 0.01 10 1 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.04 11 6 -0.03 0.02 0.06 -0.03 0.02 0.05 -0.02 -0.01 -0.02 12 1 0.46 -0.13 -0.14 0.43 -0.12 -0.13 0.06 -0.02 -0.02 13 1 -0.13 -0.13 -0.05 -0.08 -0.07 -0.03 0.17 0.18 0.08 14 1 0.00 0.00 -0.51 0.00 0.01 -0.43 -0.01 0.00 0.13 15 1 0.00 0.00 0.00 -0.01 0.00 -0.14 0.00 0.00 0.04 16 1 -0.29 0.10 0.11 0.21 -0.07 -0.07 -0.60 0.19 0.26 17 1 0.04 0.03 0.50 -0.04 -0.03 -0.56 0.02 -0.01 0.07 18 1 0.06 -0.25 0.08 -0.09 0.40 -0.14 -0.11 0.54 -0.22 46 47 48 A A A Frequencies -- 3144.7131 3154.9938 3836.0231 Red. masses -- 1.0998 1.0979 1.0663 Frc consts -- 6.4082 6.4387 9.2444 IR Inten -- 40.8778 23.4631 29.5987 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 -0.04 0.03 0.00 -0.05 0.04 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.02 6 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.10 0.93 -0.35 7 1 -0.03 0.54 -0.25 -0.04 0.63 -0.28 0.00 0.01 -0.01 8 1 0.00 -0.02 -0.15 0.00 -0.02 -0.16 0.00 0.00 0.00 9 1 -0.01 0.08 -0.03 -0.01 0.07 -0.03 0.00 0.00 0.00 10 1 0.00 -0.01 -0.09 0.00 0.00 -0.07 0.00 0.00 0.00 11 6 0.06 0.02 0.01 -0.05 -0.03 -0.02 0.00 0.00 0.00 12 1 -0.34 0.11 0.12 0.26 -0.08 -0.10 0.00 0.00 0.00 13 1 -0.35 -0.37 -0.18 0.40 0.41 0.20 0.00 0.00 0.00 14 1 0.01 0.01 -0.09 -0.01 -0.01 0.15 0.00 0.00 0.00 15 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 16 1 -0.24 0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.26 -0.10 0.00 0.01 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 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 88.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 261.953871039.720271213.41668 X 0.99996 -0.00103 0.00918 Y 0.00106 1.00000 -0.00288 Z -0.00918 0.00289 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33065 0.08330 0.07138 Rotational constants (GHZ): 6.88954 1.73579 1.48732 Zero-point vibrational energy 438388.0 (Joules/Mol) 104.77724 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 127.95 168.08 265.61 340.85 378.65 (Kelvin) 425.23 489.63 560.83 633.35 685.32 1136.65 1216.86 1347.29 1384.53 1403.85 1438.82 1489.07 1571.11 1624.70 1687.60 1734.22 1773.15 1865.77 1914.99 1975.46 1989.07 2003.43 2041.99 2067.44 2071.17 2162.65 2180.08 2188.44 2201.13 2214.36 2217.96 4364.98 4369.50 4376.34 4391.93 4395.97 4450.92 4507.66 4513.12 4521.05 4524.54 4539.33 5519.17 Zero-point correction= 0.166973 (Hartree/Particle) Thermal correction to Energy= 0.174991 Thermal correction to Enthalpy= 0.175935 Thermal correction to Gibbs Free Energy= 0.135180 Sum of electronic and zero-point Energies= -272.118734 Sum of electronic and thermal Energies= -272.110716 Sum of electronic and thermal Enthalpies= -272.109772 Sum of electronic and thermal Free Energies= -272.150527 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.808 28.404 85.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.340 Rotational 0.889 2.981 27.294 Vibrational 108.031 22.443 19.143 Vibration 1 0.602 1.957 3.683 Vibration 2 0.608 1.935 3.152 Vibration 3 0.631 1.861 2.281 Vibration 4 0.656 1.784 1.826 Vibration 5 0.670 1.740 1.641 Vibration 6 0.690 1.682 1.442 Vibration 7 0.720 1.595 1.211 Vibration 8 0.758 1.492 1.001 Vibration 9 0.800 1.383 0.826 Vibration 10 0.833 1.303 0.720 Q Log10(Q) Ln(Q) Total Bot 0.663211D-62 -62.178348 -143.170937 Total V=0 0.420541D+15 14.623808 33.672563 Vib (Bot) 0.991730D-75 -75.003607 -172.702186 Vib (Bot) 1 0.231241D+01 0.364065 0.838290 Vib (Bot) 2 0.175055D+01 0.243175 0.559931 Vib (Bot) 3 0.108622D+01 0.035918 0.082705 Vib (Bot) 4 0.828836D+00 -0.081531 -0.187733 Vib (Bot) 5 0.736880D+00 -0.132603 -0.305330 Vib (Bot) 6 0.645078D+00 -0.190388 -0.438384 Vib (Bot) 7 0.545521D+00 -0.263188 -0.606013 Vib (Bot) 8 0.460642D+00 -0.336636 -0.775134 Vib (Bot) 9 0.392649D+00 -0.405995 -0.934838 Vib (Bot) 10 0.352229D+00 -0.453175 -1.043475 Vib (V=0) 0.628854D+02 1.798550 4.141315 Vib (V=0) 1 0.286585D+01 0.457253 1.052864 Vib (V=0) 2 0.232056D+01 0.365593 0.841808 Vib (V=0) 3 0.169577D+01 0.229368 0.528139 Vib (V=0) 4 0.146797D+01 0.166718 0.383882 Vib (V=0) 5 0.139050D+01 0.143171 0.329664 Vib (V=0) 6 0.131617D+01 0.119310 0.274722 Vib (V=0) 7 0.124000D+01 0.093420 0.215108 Vib (V=0) 8 0.117985D+01 0.071825 0.165384 Vib (V=0) 9 0.113575D+01 0.055281 0.127290 Vib (V=0) 10 0.111161D+01 0.045952 0.105808 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324965D+08 7.511836 17.296642 Rotational 0.205789D+06 5.313422 12.234606 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003231 -0.000004582 -0.000013658 2 6 0.000009426 0.000004579 0.000012550 3 6 -0.000009107 -0.000007201 -0.000004876 4 6 0.000003884 0.000006592 0.000005777 5 8 -0.000002352 -0.000008095 -0.000005256 6 1 0.000002063 0.000003384 0.000003552 7 1 -0.000002373 -0.000000728 -0.000001079 8 1 0.000002504 0.000000661 -0.000002025 9 1 0.000001791 0.000000091 0.000000981 10 1 -0.000001336 -0.000000113 0.000000632 11 6 -0.000006146 0.000000208 0.000005034 12 1 0.000000843 0.000000064 0.000001227 13 1 -0.000002419 0.000004181 -0.000000817 14 1 0.000001777 -0.000001633 -0.000001328 15 1 0.000002631 0.000001767 -0.000002482 16 1 0.000002306 0.000000031 -0.000000783 17 1 -0.000000065 0.000000367 0.000004085 18 1 -0.000000195 0.000000429 -0.000001535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013658 RMS 0.000004359 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011800 RMS 0.000002583 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 --- 0.00168 0.00249 0.00310 0.00316 0.00395 Eigenvalues --- 0.03318 0.03641 0.03909 0.04244 0.04435 Eigenvalues --- 0.04690 0.04719 0.04768 0.04783 0.05052 Eigenvalues --- 0.06009 0.07037 0.10354 0.10725 0.12218 Eigenvalues --- 0.12576 0.12653 0.13156 0.14255 0.14515 Eigenvalues --- 0.15206 0.16814 0.17599 0.18320 0.19290 Eigenvalues --- 0.24580 0.28661 0.29491 0.30104 0.31622 Eigenvalues --- 0.32513 0.33059 0.33355 0.33856 0.34036 Eigenvalues --- 0.34167 0.34290 0.34435 0.34723 0.34877 Eigenvalues --- 0.35170 0.37578 0.52985 Angle between quadratic step and forces= 72.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010444 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88600 0.00001 0.00000 0.00005 0.00005 2.88605 R2 2.06533 0.00000 0.00000 -0.00001 -0.00001 2.06533 R3 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 R4 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R5 2.89163 -0.00001 0.00000 -0.00003 -0.00003 2.89161 R6 2.88852 0.00001 0.00000 0.00002 0.00002 2.88854 R7 2.07482 0.00000 0.00000 -0.00001 -0.00001 2.07481 R8 2.87230 0.00000 0.00000 0.00001 0.00001 2.87231 R9 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 R10 2.07176 0.00000 0.00000 0.00000 0.00000 2.07177 R11 2.70081 0.00000 0.00000 -0.00001 -0.00001 2.70079 R12 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R13 2.07530 0.00000 0.00000 -0.00001 -0.00001 2.07529 R14 1.82365 0.00000 0.00000 -0.00001 -0.00001 1.82364 R15 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R16 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R17 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 A1 1.94082 0.00000 0.00000 0.00002 0.00002 1.94084 A2 1.92444 -0.00001 0.00000 -0.00006 -0.00006 1.92438 A3 1.94357 0.00000 0.00000 0.00002 0.00002 1.94359 A4 1.88260 0.00000 0.00000 0.00001 0.00001 1.88260 A5 1.88677 0.00000 0.00000 0.00001 0.00001 1.88678 A6 1.88347 0.00000 0.00000 0.00001 0.00001 1.88348 A7 1.92115 0.00000 0.00000 -0.00002 -0.00002 1.92113 A8 1.92432 0.00000 0.00000 -0.00003 -0.00003 1.92429 A9 1.88817 0.00000 0.00000 -0.00001 -0.00001 1.88816 A10 1.95297 0.00000 0.00000 0.00003 0.00003 1.95300 A11 1.88502 0.00000 0.00000 0.00001 0.00001 1.88502 A12 1.89040 0.00000 0.00000 0.00002 0.00002 1.89042 A13 1.99131 0.00000 0.00000 0.00002 0.00002 1.99133 A14 1.89770 0.00000 0.00000 0.00003 0.00003 1.89773 A15 1.91392 0.00000 0.00000 -0.00002 -0.00002 1.91391 A16 1.89185 0.00000 0.00000 -0.00001 -0.00001 1.89184 A17 1.90118 0.00000 0.00000 -0.00002 -0.00002 1.90116 A18 1.86353 0.00000 0.00000 0.00000 0.00000 1.86353 A19 1.96502 0.00000 0.00000 0.00001 0.00001 1.96503 A20 1.93661 0.00000 0.00000 0.00000 0.00000 1.93661 A21 1.91783 0.00000 0.00000 -0.00002 -0.00002 1.91780 A22 1.83015 0.00000 0.00000 0.00003 0.00003 1.83018 A23 1.93035 0.00000 0.00000 -0.00001 -0.00001 1.93034 A24 1.88063 0.00000 0.00000 0.00000 0.00000 1.88063 A25 1.87861 0.00001 0.00000 0.00004 0.00004 1.87866 A26 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A27 1.96014 0.00001 0.00000 0.00006 0.00006 1.96020 A28 1.92350 -0.00001 0.00000 -0.00005 -0.00005 1.92345 A29 1.87826 0.00000 0.00000 -0.00001 -0.00001 1.87826 A30 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A31 1.88480 0.00000 0.00000 -0.00001 -0.00001 1.88479 D1 3.10206 0.00000 0.00000 0.00000 0.00000 3.10207 D2 -1.01825 0.00000 0.00000 0.00001 0.00001 -1.01824 D3 1.04605 0.00000 0.00000 0.00001 0.00001 1.04606 D4 -1.09370 0.00000 0.00000 -0.00001 -0.00001 -1.09372 D5 1.06916 0.00000 0.00000 -0.00001 -0.00001 1.06916 D6 3.13347 0.00000 0.00000 0.00000 0.00000 3.13346 D7 0.99658 0.00000 0.00000 -0.00003 -0.00003 0.99655 D8 -3.12374 0.00000 0.00000 -0.00002 -0.00002 -3.12376 D9 -1.05943 0.00000 0.00000 -0.00002 -0.00002 -1.05945 D10 -3.06401 0.00000 0.00000 0.00006 0.00006 -3.06394 D11 -0.95028 0.00000 0.00000 0.00008 0.00008 -0.95020 D12 1.08136 0.00000 0.00000 0.00009 0.00009 1.08145 D13 1.07303 0.00000 0.00000 0.00009 0.00009 1.07312 D14 -3.09643 0.00000 0.00000 0.00011 0.00011 -3.09632 D15 -1.06479 0.00000 0.00000 0.00012 0.00012 -1.06467 D16 -1.00604 0.00000 0.00000 0.00004 0.00004 -1.00600 D17 1.10768 0.00000 0.00000 0.00006 0.00006 1.10774 D18 3.13932 0.00000 0.00000 0.00007 0.00007 3.13939 D19 0.93095 0.00000 0.00000 0.00008 0.00008 0.93103 D20 3.03128 0.00000 0.00000 0.00011 0.00011 3.03139 D21 -1.14967 0.00000 0.00000 0.00011 0.00011 -1.14956 D22 3.07530 0.00000 0.00000 0.00006 0.00006 3.07536 D23 -1.10755 0.00000 0.00000 0.00009 0.00009 -1.10746 D24 0.99469 0.00000 0.00000 0.00009 0.00009 0.99477 D25 -1.13198 0.00000 0.00000 0.00010 0.00010 -1.13189 D26 0.96835 0.00000 0.00000 0.00013 0.00013 0.96847 D27 3.07058 0.00000 0.00000 0.00013 0.00013 3.07071 D28 3.09068 0.00000 0.00000 0.00013 0.00013 3.09081 D29 -1.14732 0.00000 0.00000 0.00017 0.00017 -1.14716 D30 0.93068 0.00000 0.00000 0.00016 0.00016 0.93084 D31 0.97371 0.00000 0.00000 0.00009 0.00009 0.97380 D32 3.01889 0.00000 0.00000 0.00012 0.00012 3.01902 D33 -1.18629 0.00000 0.00000 0.00011 0.00011 -1.18618 D34 -1.04774 0.00000 0.00000 0.00011 0.00011 -1.04763 D35 0.99745 0.00000 0.00000 0.00014 0.00014 0.99759 D36 3.07545 0.00000 0.00000 0.00013 0.00013 3.07558 D37 -0.99980 0.00000 0.00000 -0.00001 -0.00001 -0.99981 D38 -3.10718 0.00000 0.00000 -0.00003 -0.00003 -3.10721 D39 1.15324 0.00000 0.00000 -0.00004 -0.00004 1.15320 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-2.138045D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5272 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,18) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5302 -DE/DX = 0.0 ! ! R6 R(2,11) 1.5285 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.52 -DE/DX = 0.0 ! ! R9 R(3,9) 1.098 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0963 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4292 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0898 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0982 -DE/DX = 0.0 ! ! R14 R(5,6) 0.965 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0917 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.2011 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.2622 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.3583 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.8648 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.1042 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.9148 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0738 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.2552 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.1842 -DE/DX = 0.0 ! ! A10 A(3,2,11) 111.8969 -DE/DX = 0.0 ! ! A11 A(3,2,15) 108.0036 -DE/DX = 0.0 ! ! A12 A(11,2,15) 108.3117 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.0935 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.7304 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.6597 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.3952 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.9294 -DE/DX = 0.0 ! ! A18 A(9,3,10) 106.7724 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.5872 -DE/DX = 0.0 ! ! A20 A(3,4,7) 110.9594 -DE/DX = 0.0 ! ! A21 A(3,4,8) 109.8833 -DE/DX = 0.0 ! ! A22 A(5,4,7) 104.86 -DE/DX = 0.0 ! ! A23 A(5,4,8) 110.601 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.7521 -DE/DX = 0.0 ! ! A25 A(4,5,6) 107.6367 -DE/DX = 0.0 ! ! A26 A(2,11,12) 110.7374 -DE/DX = 0.0 ! ! A27 A(2,11,13) 112.3076 -DE/DX = 0.0 ! ! A28 A(2,11,14) 110.2084 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.6166 -DE/DX = 0.0 ! ! A30 A(12,11,14) 107.8181 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.991 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 177.7352 -DE/DX = 0.0 ! ! D2 D(16,1,2,11) -58.3415 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 59.9343 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -62.6647 -DE/DX = 0.0 ! ! D5 D(17,1,2,11) 61.2586 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 179.5344 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 57.0998 -DE/DX = 0.0 ! ! D8 D(18,1,2,11) -178.9769 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -60.7011 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -175.5546 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -54.4471 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 61.9575 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 61.48 -DE/DX = 0.0 ! ! D14 D(11,2,3,9) -177.4124 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -61.0078 -DE/DX = 0.0 ! ! D16 D(15,2,3,4) -57.6421 -DE/DX = 0.0 ! ! D17 D(15,2,3,9) 63.4655 -DE/DX = 0.0 ! ! D18 D(15,2,3,10) 179.8701 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 53.3396 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 173.6796 -DE/DX = 0.0 ! ! D21 D(1,2,11,14) -65.8711 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) 176.202 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) -63.458 -DE/DX = 0.0 ! ! D24 D(3,2,11,14) 56.9913 -DE/DX = 0.0 ! ! D25 D(15,2,11,12) -64.8579 -DE/DX = 0.0 ! ! D26 D(15,2,11,13) 55.4821 -DE/DX = 0.0 ! ! D27 D(15,2,11,14) 175.9314 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 177.0829 -DE/DX = 0.0 ! ! D29 D(2,3,4,7) -65.7368 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 53.3239 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) 55.7894 -DE/DX = 0.0 ! ! D32 D(9,3,4,7) 172.9698 -DE/DX = 0.0 ! ! D33 D(9,3,4,8) -67.9695 -DE/DX = 0.0 ! ! D34 D(10,3,4,5) -60.0309 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) 57.1495 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) 176.2102 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -57.2843 -DE/DX = 0.0 ! ! D38 D(7,4,5,6) -178.0285 -DE/DX = 0.0 ! ! 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