Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.05, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003 08-Jun-2004 ********************************************** %chk=dmacet.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB -------------------------- # fopt freq b3lyp 6-31g(d) -------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,14=103,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- DMAc (Solv) ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 C 1 B4 2 A3 4 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 H 5 B7 1 A6 2 D5 0 N 5 B8 1 A7 2 D6 0 C 9 B9 5 A8 1 D7 0 O 10 B10 9 A9 5 D8 0 C 10 B11 9 A10 5 D9 0 H 12 B12 10 A11 9 D10 0 H 12 B13 10 A12 9 D11 0 H 12 B14 10 A13 9 D12 0 Variables: B1 1.12124 B2 1.12389 B3 1.1214 B4 2.4202 B5 1.12389 B6 1.12124 B7 1.1214 B8 1.44763 B9 1.45192 B10 1.23833 B11 1.5026 B12 1.1173 B13 1.1173 B14 1.11668 A1 108.84185 A2 108.88686 A3 89.0844 A4 95.8877 A5 89.0844 A6 141.9093 A7 33.28828 A8 112.4763 A9 122.42641 A10 115.48798 A11 109.9079 A12 109.9079 A13 109.55064 D1 -118.35437 D2 -145.73671 D3 -108.84828 D4 0. D5 120.29101 D6 127.00647 D7 129.05922 D8 -64.77458 D9 115.22542 D10 -59.72132 D11 59.72132 D12 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1212 estimate D2E/DX2 ! ! R2 R(1,3) 1.1239 estimate D2E/DX2 ! ! R3 R(1,4) 1.1214 estimate D2E/DX2 ! ! R4 R(1,9) 1.4476 estimate D2E/DX2 ! ! R5 R(5,6) 1.1239 estimate D2E/DX2 ! ! R6 R(5,7) 1.1212 estimate D2E/DX2 ! ! R7 R(5,8) 1.1214 estimate D2E/DX2 ! ! R8 R(5,9) 1.4476 estimate D2E/DX2 ! ! R9 R(9,10) 1.4519 estimate D2E/DX2 ! ! R10 R(10,11) 1.2383 estimate D2E/DX2 ! ! R11 R(10,12) 1.5026 estimate D2E/DX2 ! ! R12 R(12,13) 1.1173 estimate D2E/DX2 ! ! R13 R(12,14) 1.1173 estimate D2E/DX2 ! ! R14 R(12,15) 1.1167 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.8419 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.8869 estimate D2E/DX2 ! ! A3 A(2,1,9) 108.479 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7073 estimate D2E/DX2 ! ! A5 A(3,1,9) 113.0908 estimate D2E/DX2 ! ! A6 A(4,1,9) 108.7615 estimate D2E/DX2 ! ! A7 A(6,5,7) 108.8419 estimate D2E/DX2 ! ! A8 A(6,5,8) 108.7073 estimate D2E/DX2 ! ! A9 A(6,5,9) 113.0908 estimate D2E/DX2 ! ! A10 A(7,5,8) 108.8869 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.479 estimate D2E/DX2 ! ! A12 A(8,5,9) 108.7615 estimate D2E/DX2 ! ! A13 A(1,9,5) 113.4234 estimate D2E/DX2 ! ! A14 A(1,9,10) 112.4763 estimate D2E/DX2 ! ! A15 A(5,9,10) 112.4763 estimate D2E/DX2 ! ! A16 A(9,10,11) 122.4264 estimate D2E/DX2 ! ! A17 A(9,10,12) 115.488 estimate D2E/DX2 ! ! A18 A(11,10,12) 122.0856 estimate D2E/DX2 ! ! A19 A(10,12,13) 109.9079 estimate D2E/DX2 ! ! A20 A(10,12,14) 109.9079 estimate D2E/DX2 ! ! A21 A(10,12,15) 109.5506 estimate D2E/DX2 ! ! A22 A(13,12,14) 108.579 estimate D2E/DX2 ! ! A23 A(13,12,15) 109.4385 estimate D2E/DX2 ! ! A24 A(14,12,15) 109.4385 estimate D2E/DX2 ! ! D1 D(2,1,9,5) -57.3384 estimate D2E/DX2 ! ! D2 D(2,1,9,10) 173.6024 estimate D2E/DX2 ! ! D3 D(3,1,9,5) 63.5021 estimate D2E/DX2 ! ! D4 D(3,1,9,10) -65.5571 estimate D2E/DX2 ! ! D5 D(4,1,9,5) -175.6305 estimate D2E/DX2 ! ! D6 D(4,1,9,10) 55.3103 estimate D2E/DX2 ! ! D7 D(6,5,9,1) -63.5021 estimate D2E/DX2 ! ! D8 D(6,5,9,10) 65.5571 estimate D2E/DX2 ! ! D9 D(7,5,9,1) 57.3384 estimate D2E/DX2 ! ! D10 D(7,5,9,10) -173.6024 estimate D2E/DX2 ! ! D11 D(8,5,9,1) 175.6305 estimate D2E/DX2 ! ! D12 D(8,5,9,10) -55.3103 estimate D2E/DX2 ! ! D13 D(1,9,10,11) 64.7746 estimate D2E/DX2 ! ! D14 D(1,9,10,12) -115.2254 estimate D2E/DX2 ! ! D15 D(5,9,10,11) -64.7746 estimate D2E/DX2 ! ! D16 D(5,9,10,12) 115.2254 estimate D2E/DX2 ! ! D17 D(9,10,12,13) -59.7213 estimate D2E/DX2 ! ! D18 D(9,10,12,14) 59.7213 estimate D2E/DX2 ! ! D19 D(9,10,12,15) 180.0 estimate D2E/DX2 ! ! D20 D(11,10,12,13) 120.2787 estimate D2E/DX2 ! ! D21 D(11,10,12,14) -120.2787 estimate D2E/DX2 ! ! D22 D(11,10,12,15) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 70 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.121242 3 1 0 1.063660 0.000000 -0.362967 4 1 0 -0.503906 0.933731 -0.362998 5 6 0 -0.249122 -2.407038 0.038674 6 1 0 0.790805 -2.636357 -0.320608 7 1 0 -0.245433 -2.371399 1.159343 8 1 0 -0.934723 -3.228870 -0.296118 9 7 0 -0.756465 -1.145801 -0.458836 10 6 0 -0.938447 -1.150111 -1.899300 11 8 0 0.009742 -1.260919 -2.688054 12 6 0 -2.357894 -1.010799 -2.372135 13 1 0 -2.975661 -1.852657 -1.974654 14 1 0 -2.788894 -0.048090 -2.003648 15 1 0 -2.383125 -1.026123 -3.488426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121242 0.000000 3 H 1.123885 1.825992 0.000000 4 H 1.121402 1.824484 1.824587 0.000000 5 C 2.420204 2.651008 2.771018 3.374462 0.000000 6 H 2.771018 3.107199 2.650778 3.797842 1.123885 7 H 2.651008 2.384370 3.107199 3.648042 1.121242 8 H 3.374462 3.648042 3.797842 4.185370 1.121402 9 N 1.447629 2.093262 2.152884 2.097004 1.447630 10 C 2.410555 3.365577 2.773357 2.625156 2.410555 11 O 2.969115 4.012573 2.847225 3.238241 2.969115 12 C 3.494053 4.334174 4.094570 3.354862 3.494053 13 H 4.023203 4.676694 4.727155 4.058444 3.434363 14 H 3.434363 4.188697 4.187639 2.979408 4.023203 15 H 4.347566 5.289730 4.764636 4.140144 4.347566 6 7 8 9 10 6 H 0.000000 7 H 1.825992 0.000000 8 H 1.824587 1.824484 0.000000 9 N 2.152884 2.093262 2.097004 0.000000 10 C 2.773357 3.365577 2.625156 1.451920 0.000000 11 O 2.847225 4.012573 3.238241 2.360030 1.238335 12 C 4.094570 4.334174 3.354862 2.498702 1.502602 13 H 4.187639 4.188697 2.979408 2.778881 2.156269 14 H 4.727155 4.676694 4.058444 2.778881 2.156269 15 H 4.764636 5.289730 4.140144 3.440750 2.151230 11 12 13 14 15 11 O 0.000000 12 C 2.401680 0.000000 13 H 3.125977 1.117297 0.000000 14 H 3.125977 1.117297 1.814438 0.000000 15 H 2.534075 1.116681 1.823667 1.823667 0.000000 Stoichiometry C4H9NO Framework group CS[SG(C2HNO),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386271 1.281920 -1.210102 2 1 0 -1.152857 2.099971 -1.192185 3 1 0 0.632706 1.741825 -1.325389 4 1 0 -0.583554 0.618844 -2.092685 5 6 0 -0.386271 1.281920 1.210102 6 1 0 0.632706 1.741825 1.325389 7 1 0 -1.152857 2.099971 1.192185 8 1 0 -0.583554 0.618844 2.092685 9 7 0 -0.522242 0.499107 0.000000 10 6 0 0.331086 -0.675586 0.000000 11 8 0 1.567019 -0.598494 0.000000 12 6 0 -0.386271 -1.995893 0.000000 13 1 0 -1.033324 -2.077311 0.907219 14 1 0 -1.033324 -2.077311 -0.907219 15 1 0 0.359963 -2.826622 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9863963 2.6530993 2.6157382 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.4596704992 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 69 39 NBsUse= 108 1.00D-06 NBFU= 69 39 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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') 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -287.798541127 A.U. after 15 cycles Convg = 0.3168D-08 -V/T = 2.0105 S**2 = 0.0000 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14380 -14.33236 -10.30121 -10.21679 -10.21679 Alpha occ. eigenvalues -- -10.20028 -1.03880 -0.91812 -0.74762 -0.70847 Alpha occ. eigenvalues -- -0.64929 -0.53404 -0.48164 -0.46956 -0.45987 Alpha occ. eigenvalues -- -0.42251 -0.42092 -0.41201 -0.39275 -0.37381 Alpha occ. eigenvalues -- -0.37132 -0.34455 -0.26526 -0.22168 Alpha virt. eigenvalues -- -0.02454 0.07633 0.11253 0.12872 0.14128 Alpha virt. eigenvalues -- 0.14858 0.16339 0.16852 0.17261 0.18057 Alpha virt. eigenvalues -- 0.19238 0.22722 0.25677 0.29730 0.35531 Alpha virt. eigenvalues -- 0.50680 0.53222 0.55310 0.56562 0.56647 Alpha virt. eigenvalues -- 0.57368 0.58014 0.60666 0.65628 0.71335 Alpha virt. eigenvalues -- 0.75509 0.76224 0.76866 0.80047 0.84648 Alpha virt. eigenvalues -- 0.85536 0.85614 0.86864 0.88667 0.89094 Alpha virt. eigenvalues -- 0.90360 0.93136 0.94325 0.94572 0.96885 Alpha virt. eigenvalues -- 1.04405 1.05238 1.10516 1.16996 1.27677 Alpha virt. eigenvalues -- 1.30904 1.41540 1.47806 1.50478 1.56729 Alpha virt. eigenvalues -- 1.66347 1.69040 1.77302 1.81940 1.83484 Alpha virt. eigenvalues -- 1.85731 1.90796 1.97978 2.00393 2.01762 Alpha virt. eigenvalues -- 2.03918 2.08924 2.11292 2.14475 2.15522 Alpha virt. eigenvalues -- 2.19173 2.20104 2.27640 2.33151 2.43178 Alpha virt. eigenvalues -- 2.47174 2.52301 2.58880 2.67445 2.80819 Alpha virt. eigenvalues -- 2.81610 2.95041 2.99925 3.97435 4.09490 Alpha virt. eigenvalues -- 4.16279 4.23186 4.35932 4.42623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.966815 0.376987 0.358255 0.375236 -0.055112 -0.004097 2 H 0.376987 0.573302 -0.040830 -0.023399 -0.004267 -0.001717 3 H 0.358255 -0.040830 0.620690 -0.038031 -0.004097 0.011789 4 H 0.375236 -0.023399 -0.038031 0.575508 0.005757 -0.000346 5 C -0.055112 -0.004267 -0.004097 0.005757 4.966815 0.358255 6 H -0.004097 -0.001717 0.011789 -0.000346 0.358255 0.620690 7 H -0.004267 0.006476 -0.001717 0.000141 0.376987 -0.040830 8 H 0.005757 0.000141 -0.000346 -0.000221 0.375236 -0.038031 9 N 0.304802 -0.040119 -0.051383 -0.042839 0.304802 -0.051383 10 C -0.029846 0.004677 -0.007216 -0.000116 -0.029846 -0.007216 11 O -0.000760 -0.000040 0.007883 -0.000645 -0.000760 0.007883 12 C 0.004073 -0.000220 0.000027 0.001321 0.004073 0.000027 13 H 0.000175 0.000004 -0.000008 -0.000035 -0.000505 -0.000030 14 H -0.000505 -0.000043 -0.000030 0.000933 0.000175 -0.000008 15 H -0.000211 0.000002 0.000034 -0.000117 -0.000211 0.000034 7 8 9 10 11 12 1 C -0.004267 0.005757 0.304802 -0.029846 -0.000760 0.004073 2 H 0.006476 0.000141 -0.040119 0.004677 -0.000040 -0.000220 3 H -0.001717 -0.000346 -0.051383 -0.007216 0.007883 0.000027 4 H 0.000141 -0.000221 -0.042839 -0.000116 -0.000645 0.001321 5 C 0.376987 0.375236 0.304802 -0.029846 -0.000760 0.004073 6 H -0.040830 -0.038031 -0.051383 -0.007216 0.007883 0.000027 7 H 0.573302 -0.023399 -0.040119 0.004677 -0.000040 -0.000220 8 H -0.023399 0.575508 -0.042839 -0.000116 -0.000645 0.001321 9 N -0.040119 -0.042839 7.030820 0.244758 -0.095196 -0.126279 10 C 0.004677 -0.000116 0.244758 4.468524 0.549671 0.349283 11 O -0.000040 -0.000645 -0.095196 0.549671 8.036696 -0.086033 12 C -0.000220 0.001321 -0.126279 0.349283 -0.086033 5.302312 13 H -0.000043 0.000933 0.003111 -0.021012 0.001307 0.350321 14 H 0.000004 -0.000035 0.003111 -0.021012 0.001307 0.350321 15 H 0.000002 -0.000117 0.005254 -0.025292 0.005355 0.346159 13 14 15 1 C 0.000175 -0.000505 -0.000211 2 H 0.000004 -0.000043 0.000002 3 H -0.000008 -0.000030 0.000034 4 H -0.000035 0.000933 -0.000117 5 C -0.000505 0.000175 -0.000211 6 H -0.000030 -0.000008 0.000034 7 H -0.000043 0.000004 0.000002 8 H 0.000933 -0.000035 -0.000117 9 N 0.003111 0.003111 0.005254 10 C -0.021012 -0.021012 -0.025292 11 O 0.001307 0.001307 0.005355 12 C 0.350321 0.350321 0.346159 13 H 0.537198 -0.021857 -0.023435 14 H -0.021857 0.537198 -0.023435 15 H -0.023435 -0.023435 0.541996 Mulliken atomic charges: 1 1 C -0.297302 2 H 0.149046 3 H 0.144982 4 H 0.146852 5 C -0.297302 6 H 0.144982 7 H 0.149046 8 H 0.146852 9 N -0.406503 10 C 0.520084 11 O -0.425986 12 C -0.496483 13 H 0.173876 14 H 0.173876 15 H 0.173981 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.143578 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.143578 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.406503 10 C 0.520084 11 O -0.425986 12 C 0.025249 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 615.0971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0859 Y= 0.0914 Z= 0.0000 Tot= 2.0879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1048 YY= -34.0278 ZZ= -35.1038 XY= 1.1448 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6927 YY= 3.3843 ZZ= 2.3084 XY= 1.1448 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2990 YYY= -3.2364 ZZZ= 0.0000 XYY= -1.6283 XXY= 2.5634 XXZ= 0.0000 XZZ= -0.1144 YZZ= -1.3154 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -185.0137 YYYY= -426.5029 ZZZZ= -197.6850 XXXY= 30.3036 XXXZ= 0.0000 YYYX= 18.7661 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -97.9994 XXZZ= -60.3780 YYZZ= -105.3166 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 9.9876 N-N= 2.484596704992D+02 E-N=-1.166499537195D+03 KE= 2.848043051198D+02 Symmetry A' KE= 2.373939561889D+02 Symmetry A" KE= 4.741034893096D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007807978 0.015448032 0.004393618 2 1 0.000069898 0.001930533 -0.015797164 3 1 -0.010997394 0.001378077 0.004660034 4 1 0.008977180 -0.011146342 0.006895818 5 6 0.004494016 -0.016571803 0.004908081 6 1 -0.011031179 0.001051648 0.004665279 7 1 -0.000378825 -0.002405067 -0.015727504 8 1 0.011091826 0.009285573 0.006567538 9 7 -0.014142289 0.001392655 -0.004420951 10 6 0.033980523 -0.003892295 -0.023365055 11 8 -0.027472233 0.003257603 0.025786043 12 6 -0.010887015 0.000984548 -0.008852109 13 1 0.005658810 0.011772509 -0.002706261 14 1 0.003119591 -0.012761678 -0.002312069 15 1 -0.000290887 0.000276007 0.015304703 ------------------------------------------------------------------- Cartesian Forces: Max 0.033980523 RMS 0.011636999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037752625 RMS 0.007751541 Search for a local minimum. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00732 0.00841 0.01005 0.01062 0.01062 Eigenvalues --- 0.02706 0.07307 0.07307 0.07455 0.07456 Eigenvalues --- 0.07824 0.07824 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18285 0.19422 0.25000 0.25000 Eigenvalues --- 0.31173 0.31173 0.31422 0.31422 0.31438 Eigenvalues --- 0.31438 0.31839 0.31839 0.31903 0.32106 Eigenvalues --- 0.37995 0.38557 0.38557 0.877001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.98843098D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02715202 RMS(Int)= 0.00045722 Iteration 2 RMS(Cart)= 0.00063885 RMS(Int)= 0.00013670 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00013670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11884 -0.01580 0.00000 -0.04886 -0.04886 2.06998 R2 2.12384 -0.01191 0.00000 -0.03714 -0.03714 2.08670 R3 2.11914 -0.01555 0.00000 -0.04810 -0.04810 2.07104 R4 2.73562 0.00913 0.00000 0.02315 0.02315 2.75877 R5 2.12384 -0.01191 0.00000 -0.03714 -0.03714 2.08670 R6 2.11884 -0.01580 0.00000 -0.04886 -0.04886 2.06998 R7 2.11914 -0.01555 0.00000 -0.04810 -0.04810 2.07104 R8 2.73562 0.00913 0.00000 0.02315 0.02315 2.75877 R9 2.74373 -0.00435 0.00000 -0.01118 -0.01118 2.73255 R10 2.34011 -0.03775 0.00000 -0.04261 -0.04261 2.29750 R11 2.83951 0.00185 0.00000 0.00559 0.00559 2.84510 R12 2.11139 -0.01296 0.00000 -0.03959 -0.03959 2.07180 R13 2.11139 -0.01296 0.00000 -0.03959 -0.03959 2.07180 R14 2.11022 -0.01530 0.00000 -0.04664 -0.04664 2.06358 A1 1.89965 -0.00148 0.00000 -0.00916 -0.00918 1.89046 A2 1.90043 -0.00299 0.00000 -0.01994 -0.02000 1.88043 A3 1.89332 0.00127 0.00000 0.00623 0.00619 1.89950 A4 1.89730 -0.00246 0.00000 -0.01218 -0.01235 1.88495 A5 1.97381 0.00142 0.00000 0.00946 0.00936 1.98316 A6 1.89825 0.00407 0.00000 0.02436 0.02424 1.92248 A7 1.89965 -0.00148 0.00000 -0.00916 -0.00918 1.89046 A8 1.89730 -0.00246 0.00000 -0.01218 -0.01235 1.88495 A9 1.97381 0.00142 0.00000 0.00946 0.00936 1.98316 A10 1.90043 -0.00299 0.00000 -0.01994 -0.02000 1.88043 A11 1.89332 0.00127 0.00000 0.00623 0.00619 1.89950 A12 1.89825 0.00407 0.00000 0.02436 0.02424 1.92248 A13 1.97961 0.00068 0.00000 -0.00834 -0.00893 1.97069 A14 1.96308 -0.00110 0.00000 -0.01790 -0.01839 1.94469 A15 1.96308 -0.00110 0.00000 -0.01790 -0.01839 1.94469 A16 2.13674 -0.00058 0.00000 -0.00224 -0.00224 2.13451 A17 2.01565 -0.00412 0.00000 -0.01591 -0.01591 1.99974 A18 2.13080 0.00470 0.00000 0.01814 0.01814 2.14894 A19 1.91825 0.00071 0.00000 0.00108 0.00099 1.91925 A20 1.91825 0.00071 0.00000 0.00108 0.00099 1.91925 A21 1.91202 0.00151 0.00000 0.01512 0.01501 1.92703 A22 1.89506 -0.00325 0.00000 -0.03149 -0.03156 1.86350 A23 1.91006 0.00015 0.00000 0.00695 0.00685 1.91691 A24 1.91006 0.00015 0.00000 0.00695 0.00685 1.91691 D1 -1.00074 -0.00131 0.00000 -0.03504 -0.03498 -1.03573 D2 3.02993 0.00062 0.00000 0.01347 0.01344 3.04338 D3 1.10832 -0.00139 0.00000 -0.03618 -0.03619 1.07213 D4 -1.14419 0.00055 0.00000 0.01233 0.01223 -1.13195 D5 -3.06533 -0.00073 0.00000 -0.02841 -0.02833 -3.09366 D6 0.96535 0.00120 0.00000 0.02010 0.02010 0.98545 D7 -1.10832 0.00139 0.00000 0.03618 0.03619 -1.07213 D8 1.14419 -0.00055 0.00000 -0.01233 -0.01223 1.13195 D9 1.00074 0.00131 0.00000 0.03504 0.03498 1.03573 D10 -3.02993 -0.00062 0.00000 -0.01347 -0.01344 -3.04338 D11 3.06533 0.00073 0.00000 0.02841 0.02833 3.09366 D12 -0.96535 -0.00120 0.00000 -0.02010 -0.02010 -0.98545 D13 1.13053 -0.00049 0.00000 -0.02154 -0.02138 1.10915 D14 -2.01106 -0.00049 0.00000 -0.02154 -0.02138 -2.03245 D15 -1.13053 0.00049 0.00000 0.02154 0.02138 -1.10915 D16 2.01106 0.00049 0.00000 0.02154 0.02138 2.03245 D17 -1.04233 0.00156 0.00000 0.01872 0.01873 -1.02360 D18 1.04233 -0.00156 0.00000 -0.01872 -0.01873 1.02360 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.09926 0.00156 0.00000 0.01872 0.01873 2.11799 D21 -2.09926 -0.00156 0.00000 -0.01872 -0.01873 -2.11799 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.037753 0.000450 NO RMS Force 0.007752 0.000300 NO Maximum Displacement 0.077625 0.001800 NO RMS Displacement 0.027072 0.001200 NO Predicted change in Energy=-4.656509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004498 0.007019 -0.008380 2 1 0 -0.001774 0.026956 1.086824 3 1 0 1.042913 -0.004952 -0.357831 4 1 0 -0.467598 0.936693 -0.358157 5 6 0 -0.254989 -2.413250 0.030507 6 1 0 0.771528 -2.627101 -0.315701 7 1 0 -0.252802 -2.398501 1.125794 8 1 0 -0.899776 -3.239047 -0.291065 9 7 0 -0.784099 -1.142910 -0.456862 10 6 0 -0.934712 -1.150428 -1.894982 11 8 0 0.014221 -1.260722 -2.646977 12 6 0 -2.354341 -1.011239 -2.376643 13 1 0 -2.967696 -1.826112 -1.974449 14 1 0 -2.786532 -0.075683 -2.002573 15 1 0 -2.389307 -1.025155 -3.467993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095388 0.000000 3 H 1.104232 1.783092 0.000000 4 H 1.095947 1.769910 1.779983 0.000000 5 C 2.433507 2.671054 2.763196 3.379109 0.000000 6 H 2.763196 3.099854 2.636492 3.773309 1.104232 7 H 2.671054 2.438724 3.099854 3.656742 1.095388 8 H 3.379109 3.656742 3.773309 4.198581 1.095947 9 N 1.459880 2.088919 2.154698 2.105864 1.459880 10 C 2.400885 3.338828 2.754260 2.633647 2.400885 11 O 2.927407 3.949638 2.806305 3.209280 2.927407 12 C 3.488163 4.313702 4.077934 3.380610 3.488163 13 H 4.000793 4.647789 4.692021 4.061524 3.423939 14 H 3.423939 4.160503 4.168312 3.017692 4.000793 15 H 4.326849 5.249153 4.742790 4.148842 4.326849 6 7 8 9 10 6 H 0.000000 7 H 1.783092 0.000000 8 H 1.779983 1.769910 0.000000 9 N 2.154698 2.088919 2.105864 0.000000 10 C 2.754260 3.338828 2.633647 1.446005 0.000000 11 O 2.806305 3.949638 3.209280 2.334052 1.215786 12 C 4.077934 4.313702 3.380610 2.483658 1.505562 13 H 4.168312 4.160503 3.017692 2.745530 2.143802 14 H 4.692021 4.647789 4.061524 2.745530 2.143802 15 H 4.742790 5.249153 4.148842 3.414304 2.146137 11 12 13 14 15 11 O 0.000000 12 C 2.396959 0.000000 13 H 3.108664 1.096349 0.000000 14 H 3.108664 1.096349 1.760003 0.000000 15 H 2.550786 1.091999 1.790737 1.790737 0.000000 Stoichiometry C4H9NO Framework group CS[SG(C2HNO),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377548 1.271643 1.216754 2 1 0 1.125135 2.072257 1.219362 3 1 0 -0.621980 1.729871 1.318246 4 1 0 0.554682 0.646462 2.099290 5 6 0 0.377548 1.271643 -1.216754 6 1 0 -0.621980 1.729871 -1.318246 7 1 0 1.125135 2.072257 -1.219362 8 1 0 0.554682 0.646462 -2.099290 9 7 0 0.537934 0.481051 0.000000 10 6 0 -0.335450 -0.671394 0.000000 11 8 0 -1.546868 -0.568424 0.000000 12 6 0 0.377548 -1.997423 0.000000 13 1 0 1.027034 -2.073222 -0.880002 14 1 0 1.027034 -2.073222 0.880002 15 1 0 -0.343500 -2.817516 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9954676 2.6954338 2.6421212 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.9081482940 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 69 39 NBsUse= 108 1.00D-06 NBFU= 69 39 Initial guess read from the read-write file: Initial guess 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') 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -287.803389578 A.U. after 15 cycles Convg = 0.3929D-08 -V/T = 2.0094 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004739298 0.002009222 0.001101266 2 1 -0.000499443 -0.000128190 0.000049242 3 1 -0.000842109 -0.000701352 -0.000217522 4 1 -0.000629770 -0.000645330 -0.000291535 5 6 0.004231106 -0.002900978 0.001180158 6 1 -0.000681379 0.000851638 -0.000242474 7 1 -0.000462451 0.000229234 0.000043499 8 1 -0.000485254 0.000751003 -0.000313970 9 7 -0.007995059 0.000872113 0.002778827 10 6 0.008587549 -0.000998770 -0.006845296 11 8 -0.004121259 0.000468226 0.002594592 12 6 -0.001646028 0.000144726 -0.001595399 13 1 -0.000059450 0.000344028 0.000893442 14 1 -0.000125690 -0.000295992 0.000903725 15 1 -0.000010062 0.000000422 -0.000038553 ------------------------------------------------------------------- Cartesian Forces: Max 0.008587549 RMS 0.002517977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004865872 RMS 0.001184374 Search for a local minimum. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.04D+00 RLast= 1.93D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00732 0.00840 0.01005 0.01062 0.01062 Eigenvalues --- 0.02843 0.07155 0.07165 0.07284 0.07402 Eigenvalues --- 0.07681 0.07684 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16528 0.17820 0.18949 0.24322 0.25056 Eigenvalues --- 0.30931 0.31173 0.31416 0.31422 0.31438 Eigenvalues --- 0.31557 0.31823 0.31839 0.31882 0.33198 Eigenvalues --- 0.38082 0.38557 0.39358 0.845931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.41001554D-04. Quartic linear search produced a step of 0.06038. Iteration 1 RMS(Cart)= 0.01249261 RMS(Int)= 0.00020834 Iteration 2 RMS(Cart)= 0.00027418 RMS(Int)= 0.00010508 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06998 0.00004 -0.00295 0.00113 -0.00182 2.06816 R2 2.08670 -0.00072 -0.00224 -0.00170 -0.00394 2.08276 R3 2.07104 -0.00019 -0.00290 0.00033 -0.00258 2.06846 R4 2.75877 0.00210 0.00140 0.00531 0.00671 2.76548 R5 2.08670 -0.00072 -0.00224 -0.00170 -0.00394 2.08276 R6 2.06998 0.00004 -0.00295 0.00113 -0.00182 2.06816 R7 2.07104 -0.00019 -0.00290 0.00033 -0.00258 2.06846 R8 2.75877 0.00210 0.00140 0.00531 0.00671 2.76548 R9 2.73255 0.00378 -0.00067 0.01075 0.01007 2.74262 R10 2.29750 -0.00487 -0.00257 -0.00514 -0.00771 2.28979 R11 2.84510 0.00171 0.00034 0.00552 0.00586 2.85096 R12 2.07180 0.00011 -0.00239 0.00115 -0.00124 2.07056 R13 2.07180 0.00011 -0.00239 0.00115 -0.00124 2.07056 R14 2.06358 0.00004 -0.00282 0.00105 -0.00177 2.06181 A1 1.89046 0.00078 -0.00055 0.00700 0.00645 1.89691 A2 1.88043 0.00049 -0.00121 0.00318 0.00197 1.88240 A3 1.89950 -0.00012 0.00037 -0.00031 0.00006 1.89956 A4 1.88495 0.00095 -0.00075 0.00551 0.00473 1.88968 A5 1.98316 -0.00087 0.00056 -0.00568 -0.00513 1.97803 A6 1.92248 -0.00114 0.00146 -0.00899 -0.00755 1.91493 A7 1.89046 0.00078 -0.00055 0.00700 0.00645 1.89691 A8 1.88495 0.00095 -0.00075 0.00551 0.00473 1.88968 A9 1.98316 -0.00087 0.00056 -0.00568 -0.00513 1.97803 A10 1.88043 0.00049 -0.00121 0.00318 0.00197 1.88240 A11 1.89950 -0.00012 0.00037 -0.00031 0.00006 1.89956 A12 1.92248 -0.00114 0.00146 -0.00899 -0.00755 1.91493 A13 1.97069 -0.00170 -0.00054 -0.01939 -0.02028 1.95040 A14 1.94469 0.00023 -0.00111 -0.00920 -0.01078 1.93391 A15 1.94469 0.00023 -0.00111 -0.00920 -0.01078 1.93391 A16 2.13451 0.00210 -0.00013 0.00894 0.00880 2.14331 A17 1.99974 -0.00298 -0.00096 -0.01229 -0.01325 1.98649 A18 2.14894 0.00088 0.00110 0.00335 0.00444 2.15338 A19 1.91925 -0.00049 0.00006 -0.00452 -0.00450 1.91475 A20 1.91925 -0.00049 0.00006 -0.00452 -0.00450 1.91475 A21 1.92703 0.00049 0.00091 0.00544 0.00634 1.93337 A22 1.86350 -0.00042 -0.00191 -0.00722 -0.00918 1.85432 A23 1.91691 0.00044 0.00041 0.00522 0.00562 1.92253 A24 1.91691 0.00044 0.00041 0.00522 0.00562 1.92253 D1 -1.03573 -0.00065 -0.00211 -0.02519 -0.02723 -1.06295 D2 3.04338 0.00020 0.00081 0.01012 0.01086 3.05424 D3 1.07213 -0.00031 -0.00219 -0.02023 -0.02235 1.04978 D4 -1.13195 0.00054 0.00074 0.01509 0.01574 -1.11622 D5 -3.09366 -0.00052 -0.00171 -0.02365 -0.02528 -3.11894 D6 0.98545 0.00033 0.00121 0.01166 0.01281 0.99825 D7 -1.07213 0.00031 0.00219 0.02023 0.02235 -1.04978 D8 1.13195 -0.00054 -0.00074 -0.01509 -0.01574 1.11622 D9 1.03573 0.00065 0.00211 0.02519 0.02723 1.06295 D10 -3.04338 -0.00020 -0.00081 -0.01012 -0.01086 -3.05424 D11 3.09366 0.00052 0.00171 0.02365 0.02528 3.11894 D12 -0.98545 -0.00033 -0.00121 -0.01166 -0.01281 -0.99825 D13 1.10915 -0.00095 -0.00129 -0.02017 -0.02145 1.08769 D14 -2.03245 -0.00095 -0.00129 -0.02017 -0.02145 -2.05390 D15 -1.10915 0.00095 0.00129 0.02017 0.02145 -1.08769 D16 2.03245 0.00095 0.00129 0.02017 0.02145 2.05390 D17 -1.02360 0.00055 0.00113 0.00710 0.00821 -1.01539 D18 1.02360 -0.00055 -0.00113 -0.00710 -0.00821 1.01539 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.11799 0.00055 0.00113 0.00710 0.00821 2.12620 D21 -2.11799 -0.00055 -0.00113 -0.00710 -0.00821 -2.12620 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004866 0.000450 NO RMS Force 0.001184 0.000300 NO Maximum Displacement 0.052810 0.001800 NO RMS Displacement 0.012653 0.001200 NO Predicted change in Energy=-2.430044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004301 0.001696 -0.006527 2 1 0 -0.002694 0.029100 1.087554 3 1 0 1.038923 -0.032766 -0.360398 4 1 0 -0.457672 0.931312 -0.364832 5 6 0 -0.253700 -2.408023 0.032190 6 1 0 0.773309 -2.599155 -0.319163 7 1 0 -0.254139 -2.400387 1.126588 8 1 0 -0.888980 -3.236027 -0.297876 9 7 0 -0.804621 -1.140666 -0.449391 10 6 0 -0.933130 -1.150592 -1.894990 11 8 0 0.017800 -1.260945 -2.637810 12 6 0 -2.354473 -1.011299 -2.381246 13 1 0 -2.966338 -1.822652 -1.971524 14 1 0 -2.785901 -0.079253 -1.999535 15 1 0 -2.393547 -1.024773 -3.471528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094424 0.000000 3 H 1.102148 1.784756 0.000000 4 H 1.094584 1.769298 1.780242 0.000000 5 C 2.422900 2.667652 2.732553 3.369034 0.000000 6 H 2.732553 3.080383 2.580427 3.739198 1.102148 7 H 2.667652 2.442776 3.080383 3.655951 1.094424 8 H 3.369034 3.655951 3.739198 4.190134 1.094584 9 N 1.463431 2.091324 2.152676 2.102526 1.463431 10 C 2.399329 3.339603 2.737426 2.627121 2.399329 11 O 2.918630 3.942457 2.781676 3.193507 2.918630 12 C 3.491240 4.318086 4.068967 3.381940 3.491240 13 H 3.995387 4.644365 4.673493 4.056991 3.422855 14 H 3.422855 4.157896 4.161516 3.018965 3.995387 15 H 4.332247 5.254717 4.737621 4.150354 4.332247 6 7 8 9 10 6 H 0.000000 7 H 1.784756 0.000000 8 H 1.780242 1.769298 0.000000 9 N 2.152676 2.091324 2.102526 0.000000 10 C 2.737426 3.339603 2.627121 1.451334 0.000000 11 O 2.781676 3.942457 3.193507 2.340945 1.211704 12 C 4.068967 4.318086 3.381940 2.480089 1.508663 13 H 4.161516 4.157896 3.018965 2.730387 2.142769 14 H 4.673493 4.644365 4.056991 2.730387 2.142769 15 H 4.737621 5.254717 4.150354 3.416347 2.152701 11 12 13 14 15 11 O 0.000000 12 C 2.399130 0.000000 13 H 3.108783 1.095693 0.000000 14 H 3.108783 1.095693 1.752934 0.000000 15 H 2.562314 1.091065 1.792962 1.792962 0.000000 Stoichiometry C4H9NO Framework group CS[SG(C2HNO),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374013 1.273487 1.211450 2 1 0 1.121379 2.072931 1.221388 3 1 0 -0.627945 1.725821 1.290214 4 1 0 0.538969 0.648888 2.095067 5 6 0 0.374013 1.273487 -1.211450 6 1 0 -0.627945 1.725821 -1.290214 7 1 0 1.121379 2.072931 -1.221388 8 1 0 0.538969 0.648888 -2.095067 9 7 0 0.554828 0.472659 0.000000 10 6 0 -0.338609 -0.671080 0.000000 11 8 0 -1.545340 -0.561417 0.000000 12 6 0 0.374013 -2.000830 0.000000 13 1 0 1.027941 -2.069581 -0.876467 14 1 0 1.027941 -2.069581 0.876467 15 1 0 -0.342352 -2.823777 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0115668 2.6939303 2.6498765 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.0234788268 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 69 39 NBsUse= 108 1.00D-06 NBFU= 69 39 Initial guess read from the read-write file: Initial guess 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') 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -287.803707039 A.U. after 11 cycles Convg = 0.5769D-08 -V/T = 2.0094 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001934677 0.001439848 0.000074399 2 1 -0.000257341 -0.000166370 0.000497856 3 1 0.000153607 -0.000310574 -0.000165004 4 1 -0.000340153 0.000598673 -0.000217473 5 6 0.001599118 -0.001802358 0.000126492 6 1 0.000213398 0.000267139 -0.000174286 7 1 -0.000216186 0.000231275 0.000491467 8 1 -0.000456237 -0.000522947 -0.000199452 9 7 -0.003318749 0.000373698 0.001880667 10 6 0.000781812 -0.000127259 -0.002884392 11 8 0.000346203 -0.000032456 0.000210063 12 6 -0.000176356 0.000019753 0.000093408 13 1 -0.000189567 -0.000419365 0.000404939 14 1 -0.000098353 0.000461949 0.000390779 15 1 0.000024127 -0.000011004 -0.000529464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003318749 RMS 0.000925441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002233897 RMS 0.000581062 Search for a local minimum. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.31D+00 RLast= 9.34D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00732 0.00840 0.01005 0.01047 0.01062 Eigenvalues --- 0.02304 0.07208 0.07233 0.07262 0.07458 Eigenvalues --- 0.07724 0.07727 0.15494 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16031 Eigenvalues --- 0.16577 0.17320 0.18781 0.22788 0.25597 Eigenvalues --- 0.30802 0.31173 0.31422 0.31438 0.31465 Eigenvalues --- 0.31589 0.31781 0.31839 0.31891 0.33360 Eigenvalues --- 0.37526 0.38557 0.38823 0.890711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.46532955D-05. Quartic linear search produced a step of 0.43199. Iteration 1 RMS(Cart)= 0.00809181 RMS(Int)= 0.00011869 Iteration 2 RMS(Cart)= 0.00012218 RMS(Int)= 0.00008118 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06816 0.00049 -0.00079 0.00148 0.00069 2.06886 R2 2.08276 0.00021 -0.00170 0.00112 -0.00058 2.08217 R3 2.06846 0.00072 -0.00111 0.00273 0.00162 2.07008 R4 2.76548 0.00209 0.00290 0.00632 0.00922 2.77470 R5 2.08276 0.00021 -0.00170 0.00112 -0.00058 2.08217 R6 2.06816 0.00049 -0.00079 0.00148 0.00069 2.06886 R7 2.06846 0.00072 -0.00111 0.00273 0.00162 2.07008 R8 2.76548 0.00209 0.00290 0.00632 0.00922 2.77470 R9 2.74262 0.00223 0.00435 0.00516 0.00951 2.75213 R10 2.28979 0.00014 -0.00333 0.00128 -0.00205 2.28774 R11 2.85096 0.00031 0.00253 -0.00014 0.00239 2.85335 R12 2.07056 0.00057 -0.00054 0.00187 0.00133 2.07189 R13 2.07056 0.00057 -0.00054 0.00187 0.00133 2.07189 R14 2.06181 0.00053 -0.00076 0.00164 0.00087 2.06269 A1 1.89691 0.00033 0.00279 0.00031 0.00309 1.90000 A2 1.88240 0.00011 0.00085 -0.00014 0.00070 1.88310 A3 1.89956 -0.00037 0.00003 -0.00343 -0.00341 1.89615 A4 1.88968 0.00021 0.00204 0.00088 0.00291 1.89259 A5 1.97803 -0.00038 -0.00222 -0.00159 -0.00382 1.97421 A6 1.91493 0.00011 -0.00326 0.00403 0.00076 1.91569 A7 1.89691 0.00033 0.00279 0.00031 0.00309 1.90000 A8 1.88968 0.00021 0.00204 0.00088 0.00291 1.89259 A9 1.97803 -0.00038 -0.00222 -0.00159 -0.00382 1.97421 A10 1.88240 0.00011 0.00085 -0.00014 0.00070 1.88310 A11 1.89956 -0.00037 0.00003 -0.00343 -0.00341 1.89615 A12 1.91493 0.00011 -0.00326 0.00403 0.00076 1.91569 A13 1.95040 -0.00021 -0.00876 -0.00098 -0.01003 1.94037 A14 1.93391 -0.00012 -0.00466 -0.00371 -0.00874 1.92517 A15 1.93391 -0.00012 -0.00466 -0.00371 -0.00874 1.92517 A16 2.14331 0.00007 0.00380 -0.00213 0.00167 2.14498 A17 1.98649 -0.00100 -0.00572 -0.00228 -0.00800 1.97849 A18 2.15338 0.00093 0.00192 0.00441 0.00633 2.15971 A19 1.91475 -0.00027 -0.00194 -0.00133 -0.00329 1.91146 A20 1.91475 -0.00027 -0.00194 -0.00133 -0.00329 1.91146 A21 1.93337 0.00010 0.00274 0.00001 0.00275 1.93611 A22 1.85432 0.00009 -0.00396 0.00147 -0.00254 1.85179 A23 1.92253 0.00017 0.00243 0.00061 0.00304 1.92557 A24 1.92253 0.00017 0.00243 0.00061 0.00304 1.92557 D1 -1.06295 -0.00022 -0.01176 -0.00619 -0.01789 -1.08085 D2 3.05424 0.00019 0.00469 0.00210 0.00673 3.06097 D3 1.04978 -0.00031 -0.00965 -0.00928 -0.01888 1.03090 D4 -1.11622 0.00010 0.00680 -0.00099 0.00575 -1.11046 D5 -3.11894 -0.00020 -0.01092 -0.00633 -0.01719 -3.13612 D6 0.99825 0.00020 0.00553 0.00196 0.00744 1.00570 D7 -1.04978 0.00031 0.00965 0.00928 0.01888 -1.03090 D8 1.11622 -0.00010 -0.00680 0.00099 -0.00575 1.11046 D9 1.06295 0.00022 0.01176 0.00619 0.01789 1.08085 D10 -3.05424 -0.00019 -0.00469 -0.00210 -0.00673 -3.06097 D11 3.11894 0.00020 0.01092 0.00633 0.01719 3.13612 D12 -0.99825 -0.00020 -0.00553 -0.00196 -0.00744 -1.00570 D13 1.08769 -0.00023 -0.00927 -0.00332 -0.01257 1.07512 D14 -2.05390 -0.00023 -0.00927 -0.00332 -0.01257 -2.06647 D15 -1.08769 0.00023 0.00927 0.00332 0.01257 -1.07512 D16 2.05390 0.00023 0.00927 0.00332 0.01257 2.06647 D17 -1.01539 0.00010 0.00355 -0.00012 0.00341 -1.01198 D18 1.01539 -0.00010 -0.00355 0.00012 -0.00341 1.01198 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.12620 0.00010 0.00355 -0.00012 0.00341 2.12961 D21 -2.12620 -0.00010 -0.00355 0.00012 -0.00341 -2.12961 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.031010 0.001800 NO RMS Displacement 0.008142 0.001200 NO Predicted change in Energy=-7.256054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004060 0.001565 -0.006313 2 1 0 -0.003513 0.031981 1.088056 3 1 0 1.037632 -0.049176 -0.361773 4 1 0 -0.448732 0.934788 -0.368736 5 6 0 -0.253437 -2.407938 0.032400 6 1 0 0.775400 -2.582881 -0.321064 7 1 0 -0.255528 -2.403021 1.127179 8 1 0 -0.880954 -3.241383 -0.301637 9 7 0 -0.818567 -1.139131 -0.443722 10 6 0 -0.934048 -1.150504 -1.895456 11 8 0 0.021671 -1.261225 -2.630259 12 6 0 -2.355941 -1.011192 -2.384023 13 1 0 -2.966600 -1.822331 -1.970213 14 1 0 -2.786219 -0.079472 -1.998216 15 1 0 -2.396567 -1.024512 -3.474712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094792 0.000000 3 H 1.101839 1.786777 0.000000 4 H 1.095440 1.770741 1.782557 0.000000 5 C 2.422683 2.670220 2.717718 3.372369 0.000000 6 H 2.717718 3.070803 2.547565 3.724886 1.101839 7 H 2.670220 2.448321 3.070803 3.662794 1.094792 8 H 3.372369 3.662794 3.724886 4.199015 1.095440 9 N 1.468311 2.093361 2.154111 2.107971 1.468311 10 C 2.400208 3.341483 2.729950 2.629610 2.400208 11 O 2.912111 3.936862 2.765369 3.187199 2.912111 12 C 3.494356 4.321743 4.065870 3.389051 3.494356 13 H 3.995015 4.644499 4.665301 4.062770 3.422667 14 H 3.422667 4.157037 4.159411 3.024529 3.995015 15 H 4.336671 5.259443 4.736601 4.156923 4.336671 6 7 8 9 10 6 H 0.000000 7 H 1.786777 0.000000 8 H 1.782557 1.770741 0.000000 9 N 2.154111 2.093361 2.107971 0.000000 10 C 2.729950 3.341483 2.629610 1.456364 0.000000 11 O 2.765369 3.936862 3.187199 2.345603 1.210617 12 C 4.065870 4.321743 3.389051 2.478841 1.509928 13 H 4.159411 4.157037 3.024529 2.722312 2.142010 14 H 4.665301 4.644499 4.062770 2.722312 2.142010 15 H 4.736601 5.259443 4.156923 3.419082 2.156128 11 12 13 14 15 11 O 0.000000 12 C 2.403370 0.000000 13 H 3.111313 1.096398 0.000000 14 H 3.111313 1.096398 1.752392 0.000000 15 H 2.572355 1.091527 1.795820 1.795820 0.000000 Stoichiometry C4H9NO Framework group CS[SG(C2HNO),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371623 1.273738 1.211342 2 1 0 1.120026 2.072675 1.224160 3 1 0 -0.631815 1.724584 1.273782 4 1 0 0.527913 0.651867 2.099507 5 6 0 0.371623 1.273738 -1.211342 6 1 0 -0.631815 1.724584 -1.273782 7 1 0 1.120026 2.072675 -1.224160 8 1 0 0.527913 0.651867 -2.099507 9 7 0 0.566798 0.467206 0.000000 10 6 0 -0.340139 -0.672295 0.000000 11 8 0 -1.544941 -0.553780 0.000000 12 6 0 0.371623 -2.003940 0.000000 13 1 0 1.027498 -2.068740 -0.876196 14 1 0 1.027498 -2.068740 0.876196 15 1 0 -0.343683 -2.828420 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0044417 2.6926173 2.6517403 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.8675338811 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 69 39 NBsUse= 108 1.00D-06 NBFU= 69 39 Initial guess read from the read-write file: Initial guess 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') 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -287.803780709 A.U. after 11 cycles Convg = 0.3330D-08 -V/T = 2.0095 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240805 0.000149001 0.000083873 2 1 -0.000021550 -0.000029429 0.000183205 3 1 0.000082556 -0.000015975 -0.000051438 4 1 -0.000114712 -0.000034071 -0.000097210 5 6 0.000205470 -0.000192406 0.000089358 6 1 0.000083909 -0.000002910 -0.000051648 7 1 -0.000014465 0.000039026 0.000182105 8 1 -0.000105625 0.000053728 -0.000098621 9 7 -0.000202774 0.000025976 0.000310555 10 6 -0.001377047 0.000138991 -0.000219681 11 8 0.000783520 -0.000088187 -0.000441564 12 6 0.000366862 -0.000030567 0.000460688 13 1 0.000037947 -0.000168868 -0.000081752 14 1 0.000071449 0.000154835 -0.000086953 15 1 -0.000036345 0.000000855 -0.000180917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001377047 RMS 0.000286163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000893144 RMS 0.000172071 Search for a local minimum. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.02D+00 RLast= 6.06D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00732 0.00840 0.01005 0.01053 0.01062 Eigenvalues --- 0.02390 0.07218 0.07236 0.07347 0.07626 Eigenvalues --- 0.07744 0.07744 0.15277 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16040 Eigenvalues --- 0.16693 0.17036 0.18492 0.23233 0.25821 Eigenvalues --- 0.30807 0.31173 0.31422 0.31438 0.31471 Eigenvalues --- 0.31613 0.31839 0.31877 0.32075 0.33101 Eigenvalues --- 0.33739 0.38557 0.39454 0.875461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.60635449D-06. Quartic linear search produced a step of 0.04484. Iteration 1 RMS(Cart)= 0.00075776 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06886 0.00018 0.00003 0.00050 0.00053 2.06938 R2 2.08217 0.00010 -0.00003 0.00026 0.00023 2.08241 R3 2.07008 0.00005 0.00007 0.00004 0.00012 2.07020 R4 2.77470 0.00019 0.00041 0.00038 0.00080 2.77550 R5 2.08217 0.00010 -0.00003 0.00026 0.00023 2.08241 R6 2.06886 0.00018 0.00003 0.00050 0.00053 2.06938 R7 2.07008 0.00005 0.00007 0.00004 0.00012 2.07020 R8 2.77470 0.00019 0.00041 0.00038 0.00080 2.77550 R9 2.75213 0.00055 0.00043 0.00131 0.00174 2.75387 R10 2.28774 0.00089 -0.00009 0.00099 0.00090 2.28863 R11 2.85335 -0.00045 0.00011 -0.00144 -0.00133 2.85202 R12 2.07189 0.00008 0.00006 0.00015 0.00021 2.07210 R13 2.07189 0.00008 0.00006 0.00015 0.00021 2.07210 R14 2.06269 0.00018 0.00004 0.00048 0.00052 2.06321 A1 1.90000 0.00004 0.00014 0.00042 0.00056 1.90056 A2 1.88310 0.00010 0.00003 0.00054 0.00058 1.88368 A3 1.89615 -0.00001 -0.00015 0.00012 -0.00004 1.89611 A4 1.89259 0.00008 0.00013 0.00025 0.00038 1.89297 A5 1.97421 0.00001 -0.00017 0.00018 0.00001 1.97422 A6 1.91569 -0.00021 0.00003 -0.00147 -0.00144 1.91425 A7 1.90000 0.00004 0.00014 0.00042 0.00056 1.90056 A8 1.89259 0.00008 0.00013 0.00025 0.00038 1.89297 A9 1.97421 0.00001 -0.00017 0.00018 0.00001 1.97422 A10 1.88310 0.00010 0.00003 0.00054 0.00058 1.88368 A11 1.89615 -0.00001 -0.00015 0.00012 -0.00004 1.89611 A12 1.91569 -0.00021 0.00003 -0.00147 -0.00144 1.91425 A13 1.94037 -0.00006 -0.00045 -0.00039 -0.00085 1.93952 A14 1.92517 0.00002 -0.00039 0.00007 -0.00033 1.92485 A15 1.92517 0.00002 -0.00039 0.00007 -0.00033 1.92485 A16 2.14498 -0.00021 0.00007 -0.00086 -0.00079 2.14419 A17 1.97849 0.00014 -0.00036 0.00066 0.00030 1.97879 A18 2.15971 0.00007 0.00028 0.00020 0.00049 2.16020 A19 1.91146 -0.00005 -0.00015 -0.00012 -0.00027 1.91119 A20 1.91146 -0.00005 -0.00015 -0.00012 -0.00027 1.91119 A21 1.93611 0.00002 0.00012 -0.00017 -0.00005 1.93607 A22 1.85179 0.00017 -0.00011 0.00173 0.00162 1.85340 A23 1.92557 -0.00004 0.00014 -0.00062 -0.00049 1.92509 A24 1.92557 -0.00004 0.00014 -0.00062 -0.00049 1.92509 D1 -1.08085 -0.00002 -0.00080 -0.00037 -0.00117 -1.08201 D2 3.06097 -0.00002 0.00030 -0.00024 0.00006 3.06103 D3 1.03090 0.00003 -0.00085 0.00037 -0.00048 1.03043 D4 -1.11046 0.00003 0.00026 0.00049 0.00075 -1.10971 D5 -3.13612 -0.00001 -0.00077 -0.00025 -0.00102 -3.13714 D6 1.00570 -0.00001 0.00033 -0.00012 0.00021 1.00591 D7 -1.03090 -0.00003 0.00085 -0.00037 0.00048 -1.03043 D8 1.11046 -0.00003 -0.00026 -0.00049 -0.00075 1.10971 D9 1.08085 0.00002 0.00080 0.00037 0.00117 1.08201 D10 -3.06097 0.00002 -0.00030 0.00024 -0.00006 -3.06103 D11 3.13612 0.00001 0.00077 0.00025 0.00102 3.13714 D12 -1.00570 0.00001 -0.00033 0.00012 -0.00021 -1.00591 D13 1.07512 -0.00003 -0.00056 -0.00020 -0.00076 1.07436 D14 -2.06647 -0.00003 -0.00056 -0.00020 -0.00076 -2.06723 D15 -1.07512 0.00003 0.00056 0.00020 0.00076 -1.07436 D16 2.06647 0.00003 0.00056 0.00020 0.00076 2.06723 D17 -1.01198 -0.00007 0.00015 -0.00097 -0.00082 -1.01280 D18 1.01198 0.00007 -0.00015 0.00097 0.00082 1.01280 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.12961 -0.00007 0.00015 -0.00097 -0.00082 2.12879 D21 -2.12961 0.00007 -0.00015 0.00097 0.00082 -2.12879 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000893 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.001900 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-2.440748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003696 0.001528 -0.005874 2 1 0 -0.002822 0.032232 1.088766 3 1 0 1.037789 -0.049718 -0.362247 4 1 0 -0.449069 0.934210 -0.369010 5 6 0 -0.253071 -2.407962 0.032839 6 1 0 0.775664 -2.582398 -0.321554 7 1 0 -0.254901 -2.403385 1.127899 8 1 0 -0.881167 -3.240757 -0.301931 9 7 0 -0.819392 -1.139032 -0.442836 10 6 0 -0.935054 -1.150400 -1.895479 11 8 0 0.021564 -1.261207 -2.629884 12 6 0 -2.356173 -1.011170 -2.384144 13 1 0 -2.966566 -1.822970 -1.970945 14 1 0 -2.786057 -0.078876 -1.998967 15 1 0 -2.396512 -1.024524 -3.475119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095071 0.000000 3 H 1.101961 1.787463 0.000000 4 H 1.095501 1.771387 1.782950 0.000000 5 C 2.422670 2.670609 2.717302 3.371945 0.000000 6 H 2.717302 3.071047 2.546534 3.724078 1.101961 7 H 2.670609 2.448940 3.071047 3.663056 1.095071 8 H 3.371945 3.663056 3.724078 4.197804 1.095501 9 N 1.468731 2.093907 2.154581 2.107349 1.468731 10 C 2.401036 3.342663 2.730278 2.629048 2.401036 11 O 2.912141 3.937250 2.764526 3.186362 2.912141 12 C 3.495122 4.322968 4.065888 3.388557 3.495122 13 H 3.996111 4.646223 4.665533 4.062762 3.423510 14 H 3.423510 4.158466 4.159508 3.024007 3.996111 15 H 4.337512 5.260754 4.736523 4.156572 4.337512 6 7 8 9 10 6 H 0.000000 7 H 1.787463 0.000000 8 H 1.782950 1.771387 0.000000 9 N 2.154581 2.093907 2.107349 0.000000 10 C 2.730278 3.342663 2.629048 1.457285 0.000000 11 O 2.764526 3.937250 3.186362 2.346340 1.211093 12 C 4.065888 4.322968 3.388557 2.479259 1.509225 13 H 4.159508 4.158466 3.024007 2.722728 2.141282 14 H 4.665533 4.646223 4.062762 2.722728 2.141282 15 H 4.736523 5.260754 4.156572 3.419819 2.155683 11 12 13 14 15 11 O 0.000000 12 C 2.403443 0.000000 13 H 3.111061 1.096509 0.000000 14 H 3.111061 1.096509 1.753634 0.000000 15 H 2.572456 1.091802 1.795834 1.795834 0.000000 Stoichiometry C4H9NO Framework group CS[SG(C2HNO),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371386 1.274244 1.211335 2 1 0 1.119774 2.073570 1.224470 3 1 0 -0.632560 1.724329 1.273267 4 1 0 0.527641 0.651403 2.098902 5 6 0 0.371386 1.274244 -1.211335 6 1 0 -0.632560 1.724329 -1.273267 7 1 0 1.119774 2.073570 -1.224470 8 1 0 0.527641 0.651403 -2.098902 9 7 0 0.567726 0.467219 0.000000 10 6 0 -0.339719 -0.673055 0.000000 11 8 0 -1.544907 -0.553612 0.000000 12 6 0 0.371386 -2.004254 0.000000 13 1 0 1.026592 -2.069291 -0.876817 14 1 0 1.026592 -2.069291 0.876817 15 1 0 -0.344342 -2.828733 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0045544 2.6916571 2.6509006 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.8285293537 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 69 39 NBsUse= 108 1.00D-06 NBFU= 69 39 Initial guess read from the read-write file: Initial guess 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') 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') 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(RB+HF-LYP) = -287.803783400 A.U. after 7 cycles Convg = 0.7015D-08 -V/T = 2.0095 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004833 0.000078934 -0.000009868 2 1 -0.000010071 -0.000021194 -0.000019680 3 1 -0.000013571 -0.000008880 0.000002447 4 1 0.000005488 0.000017255 0.000002899 5 6 -0.000011464 -0.000078524 -0.000007338 6 1 -0.000011457 0.000011544 0.000002119 7 1 -0.000005583 0.000022171 -0.000020377 8 1 0.000001849 -0.000017912 0.000003464 9 7 0.000047071 -0.000003158 0.000106655 10 6 -0.000268456 0.000026320 -0.000091134 11 8 0.000105558 -0.000011333 -0.000025383 12 6 0.000147919 -0.000012617 0.000167528 13 1 0.000005975 -0.000014512 -0.000049405 14 1 0.000008657 0.000011403 -0.000049821 15 1 -0.000006749 0.000000504 -0.000012106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268456 RMS 0.000062901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160356 RMS 0.000033444 Search for a local minimum. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.10D+00 RLast= 5.50D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00732 0.00840 0.01005 0.01058 0.01062 Eigenvalues --- 0.02360 0.07223 0.07225 0.07240 0.07446 Eigenvalues --- 0.07751 0.07782 0.14923 0.15936 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16147 Eigenvalues --- 0.17018 0.17042 0.19603 0.23235 0.25322 Eigenvalues --- 0.29559 0.30913 0.31173 0.31422 0.31438 Eigenvalues --- 0.31646 0.31774 0.31839 0.31923 0.32730 Eigenvalues --- 0.35307 0.38557 0.40144 0.857211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.57354890D-07. Quartic linear search produced a step of 0.11362. Iteration 1 RMS(Cart)= 0.00032440 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06938 -0.00002 0.00006 -0.00010 -0.00004 2.06935 R2 2.08241 -0.00001 0.00003 -0.00005 -0.00003 2.08238 R3 2.07020 0.00001 0.00001 0.00004 0.00005 2.07025 R4 2.77550 0.00004 0.00009 0.00004 0.00013 2.77563 R5 2.08241 -0.00001 0.00003 -0.00005 -0.00003 2.08238 R6 2.06938 -0.00002 0.00006 -0.00010 -0.00004 2.06935 R7 2.07020 0.00001 0.00001 0.00004 0.00005 2.07025 R8 2.77550 0.00004 0.00009 0.00004 0.00013 2.77563 R9 2.75387 0.00005 0.00020 0.00006 0.00025 2.75412 R10 2.28863 0.00010 0.00010 0.00005 0.00015 2.28879 R11 2.85202 -0.00016 -0.00015 -0.00044 -0.00059 2.85143 R12 2.07210 -0.00001 0.00002 -0.00003 -0.00001 2.07209 R13 2.07210 -0.00001 0.00002 -0.00003 -0.00001 2.07209 R14 2.06321 0.00001 0.00006 0.00001 0.00007 2.06328 A1 1.90056 0.00001 0.00006 0.00001 0.00007 1.90063 A2 1.88368 0.00001 0.00007 0.00006 0.00012 1.88380 A3 1.89611 -0.00003 0.00000 -0.00024 -0.00024 1.89587 A4 1.89297 0.00000 0.00004 0.00004 0.00008 1.89305 A5 1.97422 -0.00002 0.00000 -0.00015 -0.00015 1.97407 A6 1.91425 0.00003 -0.00016 0.00030 0.00013 1.91438 A7 1.90056 0.00001 0.00006 0.00001 0.00007 1.90063 A8 1.89297 0.00000 0.00004 0.00004 0.00008 1.89305 A9 1.97422 -0.00002 0.00000 -0.00015 -0.00015 1.97407 A10 1.88368 0.00001 0.00007 0.00006 0.00012 1.88380 A11 1.89611 -0.00003 0.00000 -0.00024 -0.00024 1.89587 A12 1.91425 0.00003 -0.00016 0.00030 0.00013 1.91438 A13 1.93952 0.00006 -0.00010 0.00031 0.00021 1.93973 A14 1.92485 -0.00003 -0.00004 -0.00017 -0.00021 1.92464 A15 1.92485 -0.00003 -0.00004 -0.00017 -0.00021 1.92464 A16 2.14419 -0.00007 -0.00009 -0.00019 -0.00028 2.14392 A17 1.97879 0.00004 0.00003 0.00011 0.00014 1.97893 A18 2.16020 0.00003 0.00006 0.00008 0.00013 2.16033 A19 1.91119 0.00002 -0.00003 0.00022 0.00019 1.91138 A20 1.91119 0.00002 -0.00003 0.00022 0.00019 1.91138 A21 1.93607 -0.00001 -0.00001 -0.00015 -0.00015 1.93591 A22 1.85340 0.00002 0.00018 0.00026 0.00044 1.85384 A23 1.92509 -0.00003 -0.00006 -0.00026 -0.00032 1.92477 A24 1.92509 -0.00003 -0.00006 -0.00026 -0.00032 1.92477 D1 -1.08201 0.00000 -0.00013 0.00027 0.00013 -1.08188 D2 3.06103 0.00002 0.00001 0.00040 0.00040 3.06143 D3 1.03043 -0.00001 -0.00005 0.00001 -0.00005 1.03038 D4 -1.10971 0.00000 0.00009 0.00014 0.00022 -1.10949 D5 -3.13714 0.00000 -0.00012 0.00017 0.00005 -3.13709 D6 1.00591 0.00001 0.00002 0.00030 0.00032 1.00623 D7 -1.03043 0.00001 0.00005 -0.00001 0.00005 -1.03038 D8 1.10971 0.00000 -0.00009 -0.00014 -0.00022 1.10949 D9 1.08201 0.00000 0.00013 -0.00027 -0.00013 1.08188 D10 -3.06103 -0.00002 -0.00001 -0.00040 -0.00040 -3.06143 D11 3.13714 0.00000 0.00012 -0.00017 -0.00005 3.13709 D12 -1.00591 -0.00001 -0.00002 -0.00030 -0.00032 -1.00623 D13 1.07436 0.00002 -0.00009 0.00008 -0.00001 1.07435 D14 -2.06723 0.00002 -0.00009 0.00008 -0.00001 -2.06724 D15 -1.07436 -0.00002 0.00009 -0.00008 0.00001 -1.07435 D16 2.06723 -0.00002 0.00009 -0.00008 0.00001 2.06724 D17 -1.01280 -0.00002 -0.00009 -0.00028 -0.00037 -1.01317 D18 1.01280 0.00002 0.00009 0.00028 0.00037 1.01317 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.12879 -0.00002 -0.00009 -0.00028 -0.00037 2.12842 D21 -2.12879 0.00002 0.00009 0.00028 0.00037 -2.12842 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000813 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-1.571612D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 -DE/DX = 0.0 ! ! R2 R(1,3) 1.102 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4687 -DE/DX = 0.0 ! ! R5 R(5,6) 1.102 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0951 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0955 -DE/DX = 0.0 ! ! R8 R(5,9) 1.4687 -DE/DX = 0.0 ! ! R9 R(9,10) 1.4573 -DE/DX = 0.0001 ! ! R10 R(10,11) 1.2111 -DE/DX = 0.0001 ! ! R11 R(10,12) 1.5092 -DE/DX = -0.0002 ! ! R12 R(12,13) 1.0965 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0965 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8941 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9268 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.6393 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4592 -DE/DX = 0.0 ! ! A5 A(3,1,9) 113.1144 -DE/DX = 0.0 ! ! A6 A(4,1,9) 109.6784 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.8941 -DE/DX = 0.0 ! ! A8 A(6,5,8) 108.4592 -DE/DX = 0.0 ! ! A9 A(6,5,9) 113.1144 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.9268 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.6393 -DE/DX = 0.0 ! ! A12 A(8,5,9) 109.6784 -DE/DX = 0.0 ! ! A13 A(1,9,5) 111.1261 -DE/DX = 0.0001 ! ! A14 A(1,9,10) 110.2856 -DE/DX = 0.0 ! ! A15 A(5,9,10) 110.2856 -DE/DX = 0.0 ! ! A16 A(9,10,11) 122.8533 -DE/DX = -0.0001 ! ! A17 A(9,10,12) 113.3764 -DE/DX = 0.0 ! ! A18 A(11,10,12) 123.7704 -DE/DX = 0.0 ! ! A19 A(10,12,13) 109.5032 -DE/DX = 0.0 ! ! A20 A(10,12,14) 109.5032 -DE/DX = 0.0 ! ! A21 A(10,12,15) 110.9284 -DE/DX = 0.0 ! ! A22 A(13,12,14) 106.1922 -DE/DX = 0.0 ! ! A23 A(13,12,15) 110.2993 -DE/DX = 0.0 ! ! A24 A(14,12,15) 110.2993 -DE/DX = 0.0 ! ! D1 D(2,1,9,5) -61.9949 -DE/DX = 0.0 ! ! D2 D(2,1,9,10) 175.3842 -DE/DX = 0.0 ! ! D3 D(3,1,9,5) 59.039 -DE/DX = 0.0 ! ! D4 D(3,1,9,10) -63.5819 -DE/DX = 0.0 ! ! D5 D(4,1,9,5) -179.745 -DE/DX = 0.0 ! ! D6 D(4,1,9,10) 57.6341 -DE/DX = 0.0 ! ! D7 D(6,5,9,1) -59.039 -DE/DX = 0.0 ! ! D8 D(6,5,9,10) 63.5819 -DE/DX = 0.0 ! ! D9 D(7,5,9,1) 61.9949 -DE/DX = 0.0 ! ! D10 D(7,5,9,10) -175.3842 -DE/DX = 0.0 ! ! D11 D(8,5,9,1) 179.745 -DE/DX = 0.0 ! ! D12 D(8,5,9,10) -57.6341 -DE/DX = 0.0 ! ! D13 D(1,9,10,11) 61.5563 -DE/DX = 0.0 ! ! D14 D(1,9,10,12) -118.4437 -DE/DX = 0.0 ! ! D15 D(5,9,10,11) -61.5563 -DE/DX = 0.0 ! ! D16 D(5,9,10,12) 118.4437 -DE/DX = 0.0 ! ! D17 D(9,10,12,13) -58.0292 -DE/DX = 0.0 ! ! D18 D(9,10,12,14) 58.0292 -DE/DX = 0.0 ! ! D19 D(9,10,12,15) 180.0 -DE/DX = 0.0 ! ! D20 D(11,10,12,13) 121.9708 -DE/DX = 0.0 ! ! D21 D(11,10,12,14) -121.9708 -DE/DX = 0.0 ! ! D22 D(11,10,12,15) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003696 0.001528 -0.005874 2 1 0 -0.002822 0.032232 1.088766 3 1 0 1.037789 -0.049718 -0.362247 4 1 0 -0.449069 0.934210 -0.369010 5 6 0 -0.253071 -2.407962 0.032839 6 1 0 0.775664 -2.582398 -0.321554 7 1 0 -0.254901 -2.403385 1.127899 8 1 0 -0.881167 -3.240757 -0.301931 9 7 0 -0.819392 -1.139032 -0.442836 10 6 0 -0.935054 -1.150400 -1.895479 11 8 0 0.021564 -1.261207 -2.629884 12 6 0 -2.356173 -1.011170 -2.384144 13 1 0 -2.966566 -1.822970 -1.970945 14 1 0 -2.786057 -0.078876 -1.998967 15 1 0 -2.396512 -1.024524 -3.475119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095071 0.000000 3 H 1.101961 1.787463 0.000000 4 H 1.095501 1.771387 1.782950 0.000000 5 C 2.422670 2.670609 2.717302 3.371945 0.000000 6 H 2.717302 3.071047 2.546534 3.724078 1.101961 7 H 2.670609 2.448940 3.071047 3.663056 1.095071 8 H 3.371945 3.663056 3.724078 4.197804 1.095501 9 N 1.468731 2.093907 2.154581 2.107349 1.468731 10 C 2.401036 3.342663 2.730278 2.629048 2.401036 11 O 2.912141 3.937250 2.764526 3.186362 2.912141 12 C 3.495122 4.322968 4.065888 3.388557 3.495122 13 H 3.996111 4.646223 4.665533 4.062762 3.423510 14 H 3.423510 4.158466 4.159508 3.024007 3.996111 15 H 4.337512 5.260754 4.736523 4.156572 4.337512 6 7 8 9 10 6 H 0.000000 7 H 1.787463 0.000000 8 H 1.782950 1.771387 0.000000 9 N 2.154581 2.093907 2.107349 0.000000 10 C 2.730278 3.342663 2.629048 1.457285 0.000000 11 O 2.764526 3.937250 3.186362 2.346340 1.211093 12 C 4.065888 4.322968 3.388557 2.479259 1.509225 13 H 4.159508 4.158466 3.024007 2.722728 2.141282 14 H 4.665533 4.646223 4.062762 2.722728 2.141282 15 H 4.736523 5.260754 4.156572 3.419819 2.155683 11 12 13 14 15 11 O 0.000000 12 C 2.403443 0.000000 13 H 3.111061 1.096509 0.000000 14 H 3.111061 1.096509 1.753634 0.000000 15 H 2.572456 1.091802 1.795834 1.795834 0.000000 Stoichiometry C4H9NO Framework group CS[SG(C2HNO),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371386 1.274244 1.211335 2 1 0 1.119774 2.073570 1.224470 3 1 0 -0.632560 1.724329 1.273267 4 1 0 0.527641 0.651403 2.098902 5 6 0 0.371386 1.274244 -1.211335 6 1 0 -0.632560 1.724329 -1.273267 7 1 0 1.119774 2.073570 -1.224470 8 1 0 0.527641 0.651403 -2.098902 9 7 0 0.567726 0.467219 0.000000 10 6 0 -0.339719 -0.673055 0.000000 11 8 0 -1.544907 -0.553612 0.000000 12 6 0 0.371386 -2.004254 0.000000 13 1 0 1.026592 -2.069291 -0.876817 14 1 0 1.026592 -2.069291 0.876817 15 1 0 -0.344342 -2.828733 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0045544 2.6916571 2.6509006 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14427 -14.33129 -10.29732 -10.20869 -10.20868 Alpha occ. eigenvalues -- -10.19184 -1.05276 -0.91221 -0.74855 -0.70898 Alpha occ. eigenvalues -- -0.65157 -0.53410 -0.48315 -0.46920 -0.46093 Alpha occ. eigenvalues -- -0.42498 -0.41973 -0.41637 -0.39709 -0.37518 Alpha occ. eigenvalues -- -0.37269 -0.34940 -0.26645 -0.22574 Alpha virt. eigenvalues -- -0.01584 0.08387 0.12158 0.13565 0.14599 Alpha virt. eigenvalues -- 0.15711 0.16630 0.17498 0.17676 0.18846 Alpha virt. eigenvalues -- 0.19795 0.22522 0.25265 0.29808 0.35418 Alpha virt. eigenvalues -- 0.50269 0.52599 0.55870 0.55963 0.56939 Alpha virt. eigenvalues -- 0.57462 0.57665 0.61491 0.67649 0.71193 Alpha virt. eigenvalues -- 0.76317 0.77356 0.77775 0.80258 0.84831 Alpha virt. eigenvalues -- 0.86015 0.86492 0.88013 0.90039 0.90740 Alpha virt. eigenvalues -- 0.92559 0.94755 0.94915 0.96838 0.97738 Alpha virt. eigenvalues -- 1.04103 1.05464 1.11035 1.18523 1.28556 Alpha virt. eigenvalues -- 1.31441 1.40627 1.49425 1.52519 1.57589 Alpha virt. eigenvalues -- 1.65526 1.69455 1.77112 1.81664 1.83470 Alpha virt. eigenvalues -- 1.84552 1.90942 1.97459 1.98679 2.01309 Alpha virt. eigenvalues -- 2.05213 2.09233 2.12035 2.17665 2.17813 Alpha virt. eigenvalues -- 2.22041 2.23939 2.30131 2.35217 2.42852 Alpha virt. eigenvalues -- 2.47430 2.52525 2.61085 2.68467 2.80989 Alpha virt. eigenvalues -- 2.81447 2.97406 3.01983 4.00624 4.11187 Alpha virt. eigenvalues -- 4.19584 4.24916 4.35534 4.43392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975526 0.380440 0.360174 0.378389 -0.053601 -0.005718 2 H 0.380440 0.565894 -0.040183 -0.026530 -0.003515 -0.001566 3 H 0.360174 -0.040183 0.608270 -0.037693 -0.005718 0.012984 4 H 0.378389 -0.026530 -0.037693 0.567499 0.005843 -0.000281 5 C -0.053601 -0.003515 -0.005718 0.005843 4.975526 0.360174 6 H -0.005718 -0.001566 0.012984 -0.000281 0.360174 0.608270 7 H -0.003515 0.005170 -0.001566 0.000071 0.380440 -0.040183 8 H 0.005843 0.000071 -0.000281 -0.000223 0.378389 -0.037693 9 N 0.296455 -0.037970 -0.047375 -0.039887 0.296455 -0.047375 10 C -0.029483 0.004846 -0.008330 -0.000098 -0.029483 -0.008330 11 O -0.001592 0.000020 0.008953 -0.000534 -0.001592 0.008953 12 C 0.004863 -0.000237 0.000134 0.001229 0.004863 0.000134 13 H 0.000177 0.000003 -0.000007 -0.000037 -0.000573 -0.000026 14 H -0.000573 -0.000052 -0.000026 0.000790 0.000177 -0.000007 15 H -0.000241 0.000003 0.000036 -0.000103 -0.000241 0.000036 7 8 9 10 11 12 1 C -0.003515 0.005843 0.296455 -0.029483 -0.001592 0.004863 2 H 0.005170 0.000071 -0.037970 0.004846 0.000020 -0.000237 3 H -0.001566 -0.000281 -0.047375 -0.008330 0.008953 0.000134 4 H 0.000071 -0.000223 -0.039887 -0.000098 -0.000534 0.001229 5 C 0.380440 0.378389 0.296455 -0.029483 -0.001592 0.004863 6 H -0.040183 -0.037693 -0.047375 -0.008330 0.008953 0.000134 7 H 0.565894 -0.026530 -0.037970 0.004846 0.000020 -0.000237 8 H -0.026530 0.567499 -0.039887 -0.000098 -0.000534 0.001229 9 N -0.037970 -0.039887 7.055229 0.241575 -0.096868 -0.132667 10 C 0.004846 -0.000098 0.241575 4.447882 0.566753 0.357254 11 O 0.000020 -0.000534 -0.096868 0.566753 8.009370 -0.083206 12 C -0.000237 0.001229 -0.132667 0.357254 -0.083206 5.292476 13 H -0.000052 0.000790 0.003629 -0.020539 0.001290 0.353699 14 H 0.000003 -0.000037 0.003629 -0.020539 0.001290 0.353699 15 H 0.000003 -0.000103 0.005645 -0.023828 0.004927 0.346991 13 14 15 1 C 0.000177 -0.000573 -0.000241 2 H 0.000003 -0.000052 0.000003 3 H -0.000007 -0.000026 0.000036 4 H -0.000037 0.000790 -0.000103 5 C -0.000573 0.000177 -0.000241 6 H -0.000026 -0.000007 0.000036 7 H -0.000052 0.000003 0.000003 8 H 0.000790 -0.000037 -0.000103 9 N 0.003629 0.003629 0.005645 10 C -0.020539 -0.020539 -0.023828 11 O 0.001290 0.001290 0.004927 12 C 0.353699 0.353699 0.346991 13 H 0.533657 -0.024836 -0.023502 14 H -0.024836 0.533657 -0.023502 15 H -0.023502 -0.023502 0.541323 Mulliken atomic charges: 1 1 C -0.307145 2 H 0.153608 3 H 0.150628 4 H 0.151566 5 C -0.307145 6 H 0.150628 7 H 0.153608 8 H 0.151566 9 N -0.422618 10 C 0.517570 11 O -0.417252 12 C -0.500225 13 H 0.176328 14 H 0.176328 15 H 0.172555 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.148657 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.148657 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.422618 10 C 0.517570 11 O -0.417252 12 C 0.024986 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 607.9948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8512 Y= 0.1263 Z= 0.0000 Tot= 1.8555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9304 YY= -33.7544 ZZ= -34.7358 XY= -1.0452 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7902 YY= 3.3858 ZZ= 2.4044 XY= -1.0452 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9450 YYY= -2.8154 ZZZ= 0.0000 XYY= 1.4169 XXY= 2.2346 XXZ= 0.0000 XZZ= 0.0935 YZZ= -0.5146 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.7916 YYYY= -419.0676 ZZZZ= -193.4609 XXXY= -28.1300 XXXZ= 0.0000 YYYX= -17.2403 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.7874 XXZZ= -59.2996 YYZZ= -103.2284 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.7249 N-N= 2.498285293537D+02 E-N=-1.169489167497D+03 KE= 2.851039523638D+02 Symmetry A' KE= 2.375875584295D+02 Symmetry A" KE= 4.751639393431D+01 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 C,1,B4,2,A3,4,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 H,5,B7,1,A6,2,D5,0 N,5,B8,1,A7,2,D6,0 C,9,B9,5,A8,1,D7,0 O,10,B10,9,A9,5,D8,0 C,10,B11,9,A10,5,D9,0 H,12,B12,10,A11,9,D10,0 H,12,B13,10,A12,9,D11,0 H,12,B14,10,A13,9,D12,0 Variables: B1=1.09507064 B2=1.10196127 B3=1.0955008 B4=2.42266987 B5=1.10196127 B6=1.09507064 B7=1.0955008 B8=1.46873129 B9=1.45728498 B10=1.21109263 B11=1.50922479 B12=1.09650943 B13=1.09650943 B14=1.0918021 A1=108.8941442 A2=107.92682714 A3=90.6872565 A4=93.22181156 A5=90.6872565 A6=144.11479579 A7=34.43692896 A8=110.28557599 A9=122.85326946 A10=113.37635926 A11=109.5032198 A12=109.5032198 A13=110.92844455 D1=-117.54614261 D2=-148.81242853 D3=-108.96750866 D4=0. D5=122.80157372 D6=123.2112392 D7=122.62090414 D8=-61.55632891 D9=118.44367109 D10=-58.02920529 D11=58.02920529 D12=180. 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C4H9N1O1|PCUSER|08-Jun-2004|0||# FOP T FREQ B3LYP 6-31G(D)||Title Card Required||0,1|C,0.7207802127,1.16209 22896,1.165750539|H,0.7216540848,1.1927962218,2.260390301|H,1.76226532 35,1.1108464251,0.8093781571|H,0.2754064583,2.0947747722,0.8026147312| C,0.4714047978,-1.2473978004,1.2044638507|H,1.5001400803,-1.4218337749 ,0.8500707661|H,0.4695746036,-1.242820826,2.2995233949|H,-0.1566908548 ,-2.0801924935,0.8696939899|N,-0.094916048,0.021533,0.7287886268|C,-0. 2105780546,0.0101640502,-0.7238546723|O,0.7460393887,-0.1006428424,-1. 458259365|C,-1.6316976525,0.1493945259,-1.2125196048|H,-2.2420903844,- 0.6624059183,-0.7993202838|H,-2.0615815735,1.0816881865,-0.8273426687| H,-1.6720363319,0.1360407555,-2.3034945312||Version=x86-Win32-G03RevB. 05|State=1-A'|HF=-287.8037834|RMSD=7.015e-009|RMSF=6.290e-005|Dipole=- 0.4952913,0.0598238,0.5329303|PG=CS [SG(C2H1N1O1),X(C2H8)]||@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 19 minutes 11.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 08 17:23:48 2004. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/14=103,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11,27=262144000/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: dmacet.chk Charge = 0 Multiplicity = 1 C,0,0.7207802127,1.1620922896,1.165750539 H,0,0.7216540848,1.1927962218,2.260390301 H,0,1.7622653235,1.1108464251,0.8093781571 H,0,0.2754064583,2.0947747722,0.8026147312 C,0,0.4714047978,-1.2473978004,1.2044638507 H,0,1.5001400803,-1.4218337749,0.8500707661 H,0,0.4695746036,-1.242820826,2.2995233949 H,0,-0.1566908548,-2.0801924935,0.8696939899 N,0,-0.094916048,0.021533,0.7287886268 C,0,-0.2105780546,0.0101640502,-0.7238546723 O,0,0.7460393887,-0.1006428424,-1.458259365 C,0,-1.6316976525,0.1493945259,-1.2125196048 H,0,-2.2420903844,-0.6624059183,-0.7993202838 H,0,-2.0615815735,1.0816881865,-0.8273426687 H,0,-1.6720363319,0.1360407555,-2.3034945312 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.102 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4687 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.102 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0951 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0955 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.4687 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.4573 calculate D2E/DX2 analytically ! ! R10 R(10,11) 1.2111 calculate D2E/DX2 analytically ! ! R11 R(10,12) 1.5092 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0965 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0965 calculate D2E/DX2 analytically ! ! R14 R(12,15) 1.0918 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8941 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.9268 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 108.6393 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4592 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 113.1144 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 109.6784 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 108.8941 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 108.4592 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 113.1144 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 107.9268 calculate D2E/DX2 analytically ! ! A11 A(7,5,9) 108.6393 calculate D2E/DX2 analytically ! ! A12 A(8,5,9) 109.6784 calculate D2E/DX2 analytically ! ! A13 A(1,9,5) 111.1261 calculate D2E/DX2 analytically ! ! A14 A(1,9,10) 110.2856 calculate D2E/DX2 analytically ! ! A15 A(5,9,10) 110.2856 calculate D2E/DX2 analytically ! ! A16 A(9,10,11) 122.8533 calculate D2E/DX2 analytically ! ! A17 A(9,10,12) 113.3764 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 123.7704 calculate D2E/DX2 analytically ! ! A19 A(10,12,13) 109.5032 calculate D2E/DX2 analytically ! ! A20 A(10,12,14) 109.5032 calculate D2E/DX2 analytically ! ! A21 A(10,12,15) 110.9284 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 106.1922 calculate D2E/DX2 analytically ! ! A23 A(13,12,15) 110.2993 calculate D2E/DX2 analytically ! ! A24 A(14,12,15) 110.2993 calculate D2E/DX2 analytically ! ! D1 D(2,1,9,5) -61.9949 calculate D2E/DX2 analytically ! ! D2 D(2,1,9,10) 175.3842 calculate D2E/DX2 analytically ! ! D3 D(3,1,9,5) 59.039 calculate D2E/DX2 analytically ! ! D4 D(3,1,9,10) -63.5819 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,5) -179.745 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,10) 57.6341 calculate D2E/DX2 analytically ! ! D7 D(6,5,9,1) -59.039 calculate D2E/DX2 analytically ! ! D8 D(6,5,9,10) 63.5819 calculate D2E/DX2 analytically ! ! D9 D(7,5,9,1) 61.9949 calculate D2E/DX2 analytically ! ! D10 D(7,5,9,10) -175.3842 calculate D2E/DX2 analytically ! ! D11 D(8,5,9,1) 179.745 calculate D2E/DX2 analytically ! ! D12 D(8,5,9,10) -57.6341 calculate D2E/DX2 analytically ! ! D13 D(1,9,10,11) 61.5563 calculate D2E/DX2 analytically ! ! D14 D(1,9,10,12) -118.4437 calculate D2E/DX2 analytically ! ! D15 D(5,9,10,11) -61.5563 calculate D2E/DX2 analytically ! ! D16 D(5,9,10,12) 118.4437 calculate D2E/DX2 analytically ! ! D17 D(9,10,12,13) -58.0292 calculate D2E/DX2 analytically ! ! D18 D(9,10,12,14) 58.0292 calculate D2E/DX2 analytically ! ! D19 D(9,10,12,15) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,10,12,13) 121.9708 calculate D2E/DX2 analytically ! ! D21 D(11,10,12,14) -121.9708 calculate D2E/DX2 analytically ! ! D22 D(11,10,12,15) 0.0 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 0.720780 1.162092 1.165751 2 1 0 0.721654 1.192796 2.260390 3 1 0 1.762265 1.110846 0.809378 4 1 0 0.275406 2.094775 0.802615 5 6 0 0.471405 -1.247398 1.204464 6 1 0 1.500140 -1.421834 0.850071 7 1 0 0.469575 -1.242821 2.299523 8 1 0 -0.156691 -2.080192 0.869694 9 7 0 -0.094916 0.021533 0.728789 10 6 0 -0.210578 0.010164 -0.723855 11 8 0 0.746039 -0.100643 -1.458259 12 6 0 -1.631698 0.149395 -1.212520 13 1 0 -2.242090 -0.662406 -0.799320 14 1 0 -2.061582 1.081688 -0.827343 15 1 0 -1.672036 0.136041 -2.303495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095071 0.000000 3 H 1.101961 1.787463 0.000000 4 H 1.095501 1.771387 1.782950 0.000000 5 C 2.422670 2.670609 2.717302 3.371945 0.000000 6 H 2.717302 3.071047 2.546534 3.724078 1.101961 7 H 2.670609 2.448940 3.071047 3.663056 1.095071 8 H 3.371945 3.663056 3.724078 4.197804 1.095501 9 N 1.468731 2.093907 2.154581 2.107349 1.468731 10 C 2.401036 3.342663 2.730278 2.629048 2.401036 11 O 2.912141 3.937250 2.764526 3.186362 2.912141 12 C 3.495122 4.322968 4.065888 3.388557 3.495122 13 H 3.996111 4.646223 4.665533 4.062762 3.423510 14 H 3.423510 4.158466 4.159508 3.024007 3.996111 15 H 4.337512 5.260754 4.736523 4.156572 4.337512 6 7 8 9 10 6 H 0.000000 7 H 1.787463 0.000000 8 H 1.782950 1.771387 0.000000 9 N 2.154581 2.093907 2.107349 0.000000 10 C 2.730278 3.342663 2.629048 1.457285 0.000000 11 O 2.764526 3.937250 3.186362 2.346340 1.211093 12 C 4.065888 4.322968 3.388557 2.479259 1.509225 13 H 4.159508 4.158466 3.024007 2.722728 2.141282 14 H 4.665533 4.646223 4.062762 2.722728 2.141282 15 H 4.736523 5.260754 4.156572 3.419819 2.155683 11 12 13 14 15 11 O 0.000000 12 C 2.403443 0.000000 13 H 3.111061 1.096509 0.000000 14 H 3.111061 1.096509 1.753634 0.000000 15 H 2.572456 1.091802 1.795834 1.795834 0.000000 Stoichiometry C4H9NO Framework group CS[SG(C2HNO),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371386 1.274244 1.211335 2 1 0 1.119774 2.073570 1.224470 3 1 0 -0.632560 1.724329 1.273267 4 1 0 0.527641 0.651403 2.098902 5 6 0 0.371386 1.274244 -1.211335 6 1 0 -0.632560 1.724329 -1.273267 7 1 0 1.119774 2.073570 -1.224470 8 1 0 0.527641 0.651403 -2.098902 9 7 0 0.567726 0.467219 0.000000 10 6 0 -0.339719 -0.673055 0.000000 11 8 0 -1.544907 -0.553612 0.000000 12 6 0 0.371386 -2.004254 0.000000 13 1 0 1.026592 -2.069291 -0.876817 14 1 0 1.026592 -2.069291 0.876817 15 1 0 -0.344342 -2.828733 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0045544 2.6916571 2.6509006 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.8285293537 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 69 39 NBsUse= 108 1.00D-06 NBFU= 69 39 Initial guess read from the checkpoint file: dmacet.chk Initial guess 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') 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') 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(RB+HF-LYP) = -287.803783401 A.U. after 1 cycles Convg = 0.3563D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 108 NOA= 24 NOB= 24 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 33 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 25 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.46D-15 Conv= 1.00D-12. Inverted reduced A of dimension 194 with in-core refinement. Isotropic polarizability for W= 0.000000 51.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14427 -14.33129 -10.29732 -10.20869 -10.20868 Alpha occ. eigenvalues -- -10.19184 -1.05276 -0.91221 -0.74855 -0.70898 Alpha occ. eigenvalues -- -0.65157 -0.53410 -0.48315 -0.46920 -0.46093 Alpha occ. eigenvalues -- -0.42498 -0.41973 -0.41637 -0.39709 -0.37518 Alpha occ. eigenvalues -- -0.37269 -0.34940 -0.26645 -0.22574 Alpha virt. eigenvalues -- -0.01584 0.08387 0.12158 0.13565 0.14599 Alpha virt. eigenvalues -- 0.15711 0.16630 0.17498 0.17676 0.18846 Alpha virt. eigenvalues -- 0.19795 0.22522 0.25265 0.29808 0.35418 Alpha virt. eigenvalues -- 0.50269 0.52599 0.55870 0.55963 0.56939 Alpha virt. eigenvalues -- 0.57462 0.57665 0.61491 0.67649 0.71193 Alpha virt. eigenvalues -- 0.76317 0.77356 0.77775 0.80258 0.84831 Alpha virt. eigenvalues -- 0.86015 0.86492 0.88013 0.90039 0.90740 Alpha virt. eigenvalues -- 0.92559 0.94755 0.94915 0.96838 0.97738 Alpha virt. eigenvalues -- 1.04103 1.05464 1.11035 1.18523 1.28556 Alpha virt. eigenvalues -- 1.31441 1.40627 1.49425 1.52519 1.57589 Alpha virt. eigenvalues -- 1.65526 1.69455 1.77112 1.81664 1.83470 Alpha virt. eigenvalues -- 1.84552 1.90942 1.97459 1.98679 2.01309 Alpha virt. eigenvalues -- 2.05213 2.09233 2.12035 2.17665 2.17813 Alpha virt. eigenvalues -- 2.22041 2.23939 2.30131 2.35217 2.42852 Alpha virt. eigenvalues -- 2.47430 2.52525 2.61085 2.68467 2.80989 Alpha virt. eigenvalues -- 2.81447 2.97406 3.01983 4.00624 4.11187 Alpha virt. eigenvalues -- 4.19584 4.24916 4.35534 4.43392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975526 0.380440 0.360174 0.378389 -0.053601 -0.005718 2 H 0.380440 0.565894 -0.040183 -0.026530 -0.003515 -0.001566 3 H 0.360174 -0.040183 0.608270 -0.037693 -0.005718 0.012984 4 H 0.378389 -0.026530 -0.037693 0.567499 0.005843 -0.000281 5 C -0.053601 -0.003515 -0.005718 0.005843 4.975526 0.360174 6 H -0.005718 -0.001566 0.012984 -0.000281 0.360174 0.608270 7 H -0.003515 0.005170 -0.001566 0.000071 0.380440 -0.040183 8 H 0.005843 0.000071 -0.000281 -0.000223 0.378389 -0.037693 9 N 0.296455 -0.037970 -0.047375 -0.039887 0.296455 -0.047375 10 C -0.029483 0.004846 -0.008330 -0.000098 -0.029483 -0.008330 11 O -0.001592 0.000020 0.008953 -0.000534 -0.001592 0.008953 12 C 0.004863 -0.000237 0.000134 0.001229 0.004863 0.000134 13 H 0.000177 0.000003 -0.000007 -0.000037 -0.000573 -0.000026 14 H -0.000573 -0.000052 -0.000026 0.000790 0.000177 -0.000007 15 H -0.000241 0.000003 0.000036 -0.000103 -0.000241 0.000036 7 8 9 10 11 12 1 C -0.003515 0.005843 0.296455 -0.029483 -0.001592 0.004863 2 H 0.005170 0.000071 -0.037970 0.004846 0.000020 -0.000237 3 H -0.001566 -0.000281 -0.047375 -0.008330 0.008953 0.000134 4 H 0.000071 -0.000223 -0.039887 -0.000098 -0.000534 0.001229 5 C 0.380440 0.378389 0.296455 -0.029483 -0.001592 0.004863 6 H -0.040183 -0.037693 -0.047375 -0.008330 0.008953 0.000134 7 H 0.565894 -0.026530 -0.037970 0.004846 0.000020 -0.000237 8 H -0.026530 0.567499 -0.039887 -0.000098 -0.000534 0.001229 9 N -0.037970 -0.039887 7.055229 0.241575 -0.096868 -0.132667 10 C 0.004846 -0.000098 0.241575 4.447883 0.566753 0.357254 11 O 0.000020 -0.000534 -0.096868 0.566753 8.009369 -0.083206 12 C -0.000237 0.001229 -0.132667 0.357254 -0.083206 5.292476 13 H -0.000052 0.000790 0.003629 -0.020539 0.001290 0.353699 14 H 0.000003 -0.000037 0.003629 -0.020539 0.001290 0.353699 15 H 0.000003 -0.000103 0.005645 -0.023828 0.004927 0.346991 13 14 15 1 C 0.000177 -0.000573 -0.000241 2 H 0.000003 -0.000052 0.000003 3 H -0.000007 -0.000026 0.000036 4 H -0.000037 0.000790 -0.000103 5 C -0.000573 0.000177 -0.000241 6 H -0.000026 -0.000007 0.000036 7 H -0.000052 0.000003 0.000003 8 H 0.000790 -0.000037 -0.000103 9 N 0.003629 0.003629 0.005645 10 C -0.020539 -0.020539 -0.023828 11 O 0.001290 0.001290 0.004927 12 C 0.353699 0.353699 0.346991 13 H 0.533657 -0.024836 -0.023502 14 H -0.024836 0.533657 -0.023502 15 H -0.023502 -0.023502 0.541323 Mulliken atomic charges: 1 1 C -0.307145 2 H 0.153608 3 H 0.150628 4 H 0.151566 5 C -0.307145 6 H 0.150628 7 H 0.153608 8 H 0.151566 9 N -0.422618 10 C 0.517569 11 O -0.417251 12 C -0.500225 13 H 0.176328 14 H 0.176328 15 H 0.172556 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.148657 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.148657 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.422618 10 C 0.517569 11 O -0.417251 12 C 0.024987 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.330527 2 H -0.022649 3 H -0.057671 4 H -0.019976 5 C 0.330527 6 H -0.057671 7 H -0.022649 8 H -0.019976 9 N -0.733749 10 C 0.954934 11 O -0.646396 12 C -0.083674 13 H 0.025970 14 H 0.025970 15 H -0.003519 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.230232 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.230232 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.733749 10 C 0.954934 11 O -0.646396 12 C -0.035253 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 607.9948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8512 Y= 0.1263 Z= 0.0000 Tot= 1.8555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9304 YY= -33.7544 ZZ= -34.7358 XY= -1.0452 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7902 YY= 3.3858 ZZ= 2.4044 XY= -1.0452 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9450 YYY= -2.8155 ZZZ= 0.0000 XYY= 1.4169 XXY= 2.2346 XXZ= 0.0000 XZZ= 0.0935 YZZ= -0.5146 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.7916 YYYY= -419.0676 ZZZZ= -193.4609 XXXY= -28.1300 XXXZ= 0.0000 YYYX= -17.2403 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -95.7874 XXZZ= -59.2996 YYZZ= -103.2283 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.7249 N-N= 2.498285293537D+02 E-N=-1.169489168862D+03 KE= 2.851039521041D+02 Symmetry A' KE= 2.375875585228D+02 Symmetry A" KE= 4.751639358127D+01 Exact polarizability: 49.460 0.904 56.158 0.000 0.000 47.372 Approx polarizability: 78.937 -0.247 68.149 0.000 0.000 62.682 Full mass-weighted force constant matrix: Low frequencies --- -127.7854 -12.8464 -9.8001 -3.7982 -0.0012 -0.0011 Low frequencies --- 0.0006 170.3212 228.8839 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.9680718 9.2908872 10.0032739 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 -- -127.7837 170.3165 228.8837 Red. masses -- 3.4821 1.0354 1.6595 Frc consts -- 0.0335 0.0177 0.0512 IR Inten -- 4.5103 0.6383 5.6897 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.11 0.03 -0.03 0.00 0.01 0.07 0.02 0.01 2 1 0.17 -0.12 0.02 -0.04 0.01 0.02 0.35 -0.24 0.11 3 1 0.17 -0.11 0.19 -0.04 0.00 -0.02 0.22 0.37 -0.05 4 1 0.26 -0.20 -0.04 -0.05 0.00 0.01 -0.22 -0.07 0.00 5 6 -0.16 0.11 0.03 0.03 0.00 0.01 0.07 0.02 -0.01 6 1 -0.17 0.11 0.19 0.04 0.00 -0.02 0.22 0.37 0.05 7 1 -0.17 0.12 0.02 0.04 -0.01 0.02 0.35 -0.24 -0.11 8 1 -0.26 0.20 -0.04 0.05 0.00 0.01 -0.22 -0.07 0.00 9 7 0.00 0.00 -0.07 0.00 0.00 0.01 -0.10 0.01 0.00 10 6 0.00 0.00 -0.02 0.00 0.00 0.01 -0.07 0.00 0.00 11 8 0.00 0.00 -0.24 0.00 0.00 -0.01 -0.08 -0.10 0.00 12 6 0.00 0.00 0.24 0.00 0.00 -0.01 0.07 0.07 0.00 13 1 -0.06 -0.16 0.21 -0.46 -0.19 -0.34 0.08 0.15 0.00 14 1 0.06 0.16 0.21 0.46 0.19 -0.34 0.08 0.15 0.00 15 1 0.00 0.00 0.43 0.00 0.00 0.50 0.17 -0.03 0.00 4 5 6 A" A" A' Frequencies -- 238.9147 257.3617 282.1058 Red. masses -- 1.7709 1.3906 1.4605 Frc consts -- 0.0596 0.0543 0.0685 IR Inten -- 0.2558 0.8231 4.5663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.11 -0.04 -0.07 -0.08 -0.02 0.08 -0.02 0.04 2 1 0.14 -0.29 0.24 -0.34 0.17 -0.12 -0.09 0.14 -0.19 3 1 0.04 0.11 -0.17 -0.21 -0.41 0.13 0.00 -0.22 0.34 4 1 -0.39 -0.27 -0.09 0.28 -0.04 -0.05 0.48 0.02 -0.01 5 6 0.05 0.11 -0.04 0.07 0.08 -0.02 0.08 -0.02 -0.04 6 1 -0.04 -0.11 -0.17 0.21 0.41 0.13 0.00 -0.22 -0.34 7 1 -0.14 0.29 0.24 0.34 -0.17 -0.12 -0.09 0.14 0.19 8 1 0.39 0.27 -0.09 -0.28 0.04 -0.05 0.48 0.02 0.01 9 7 0.00 0.00 -0.10 0.00 0.00 -0.06 -0.08 0.02 0.00 10 6 0.00 0.00 -0.04 0.00 0.00 -0.03 -0.07 0.01 0.00 11 8 0.00 0.00 0.12 0.00 0.00 0.07 -0.07 -0.05 0.00 12 6 0.00 0.00 0.06 0.00 0.00 0.04 0.02 0.06 0.00 13 1 0.05 -0.09 0.11 0.04 -0.06 0.07 0.03 0.12 0.00 14 1 -0.05 0.09 0.11 -0.04 0.06 0.07 0.03 0.12 0.00 15 1 0.00 0.00 0.12 0.00 0.00 0.08 0.10 -0.01 0.00 7 8 9 A' A' A" Frequencies -- 336.8931 438.9258 615.5302 Red. masses -- 2.6135 2.4884 2.1928 Frc consts -- 0.1748 0.2825 0.4895 IR Inten -- 0.8321 0.2503 0.0178 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.17 -0.09 0.00 0.00 0.15 0.02 0.05 0.06 2 1 0.03 0.19 -0.32 0.06 -0.06 0.31 0.05 0.02 -0.06 3 1 0.05 0.18 -0.10 0.03 0.04 0.32 0.04 0.10 0.07 4 1 0.14 0.35 0.02 0.00 -0.22 -0.01 0.05 0.11 0.09 5 6 0.05 0.17 0.09 0.00 0.00 -0.15 -0.02 -0.05 0.06 6 1 0.05 0.18 0.10 0.03 0.04 -0.32 -0.04 -0.10 0.07 7 1 0.03 0.19 0.32 0.06 -0.06 -0.31 -0.05 -0.02 -0.06 8 1 0.14 0.35 -0.02 0.00 -0.22 0.01 -0.05 -0.11 0.09 9 7 -0.02 0.01 0.00 -0.08 0.18 0.00 0.00 0.00 0.05 10 6 0.01 -0.07 0.00 0.10 0.05 0.00 0.00 0.00 -0.29 11 8 0.00 -0.16 0.00 0.09 -0.09 0.00 0.00 0.00 0.06 12 6 -0.09 -0.14 0.00 -0.09 -0.07 0.00 0.00 0.00 -0.04 13 1 -0.11 -0.26 -0.01 -0.13 -0.29 -0.01 0.21 -0.52 0.17 14 1 -0.11 -0.26 0.01 -0.13 -0.29 0.01 -0.21 0.52 0.17 15 1 -0.24 -0.02 0.00 -0.36 0.17 0.00 0.00 0.00 0.35 10 11 12 A' A' A' Frequencies -- 617.9704 743.3658 946.4803 Red. masses -- 4.5308 3.7942 3.1108 Frc consts -- 1.0194 1.2353 1.6419 IR Inten -- 18.8531 10.6539 14.8018 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.02 0.10 0.16 -0.04 0.06 0.19 2 1 -0.12 0.09 0.18 -0.08 0.19 0.38 0.05 -0.02 -0.16 3 1 -0.07 -0.20 -0.24 -0.05 -0.04 0.03 0.03 0.19 0.10 4 1 -0.11 -0.04 0.00 -0.08 0.02 0.12 -0.01 0.32 0.37 5 6 0.02 -0.03 0.01 0.02 0.10 -0.16 -0.04 0.06 -0.19 6 1 -0.07 -0.20 0.24 -0.05 -0.04 -0.03 0.03 0.19 -0.10 7 1 -0.12 0.09 -0.18 -0.08 0.19 -0.38 0.05 -0.02 0.16 8 1 -0.11 -0.04 0.00 -0.08 0.02 -0.12 -0.01 0.32 -0.37 9 7 0.29 -0.01 0.00 0.24 0.06 0.00 -0.02 -0.22 0.00 10 6 -0.01 0.12 0.00 -0.15 -0.09 0.00 0.06 -0.10 0.00 11 8 -0.06 -0.27 0.00 -0.17 0.01 0.00 0.11 0.01 0.00 12 6 -0.17 0.27 0.00 0.06 -0.19 0.00 -0.11 0.10 0.00 13 1 -0.17 0.21 0.00 0.10 0.02 0.01 -0.05 0.31 0.03 14 1 -0.17 0.21 0.00 0.10 0.02 -0.01 -0.05 0.31 -0.03 15 1 -0.29 0.38 0.00 0.34 -0.44 0.00 0.06 -0.03 0.00 13 14 15 A' A" A" Frequencies -- 1019.2127 1051.2484 1073.1883 Red. masses -- 1.8019 1.8976 1.6389 Frc consts -- 1.1028 1.2356 1.1121 IR Inten -- 55.5128 0.3263 19.7683 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 0.03 -0.04 -0.06 0.01 0.13 0.04 2 1 0.00 0.01 0.11 -0.05 0.04 0.09 -0.05 0.18 0.47 3 1 0.00 -0.02 0.06 -0.02 -0.13 -0.14 -0.08 -0.10 0.20 4 1 0.02 -0.14 -0.16 -0.07 -0.04 -0.04 -0.01 -0.30 -0.26 5 6 0.01 0.00 0.06 -0.03 0.04 -0.06 -0.01 -0.13 0.04 6 1 0.00 -0.02 -0.06 0.02 0.13 -0.14 0.08 0.10 0.20 7 1 0.00 0.01 -0.11 0.05 -0.04 0.09 0.05 -0.18 0.47 8 1 0.02 -0.14 0.16 0.07 0.04 -0.04 0.01 0.30 -0.26 9 7 -0.01 0.10 0.00 0.00 0.00 0.07 0.00 0.00 -0.12 10 6 0.02 -0.12 0.00 0.00 0.00 0.19 0.00 0.00 0.02 11 8 0.08 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 12 6 -0.17 -0.02 0.00 0.00 0.00 -0.15 0.00 0.00 -0.02 13 1 -0.01 0.49 0.07 0.32 -0.48 0.14 0.04 -0.05 0.02 14 1 -0.01 0.49 -0.07 -0.32 0.48 0.14 -0.04 0.05 0.02 15 1 0.34 -0.45 0.00 0.00 0.00 0.33 0.00 0.00 0.04 16 17 18 A" A' A' Frequencies -- 1119.7033 1190.2418 1201.8887 Red. masses -- 1.2723 2.1011 1.7152 Frc consts -- 0.9399 1.7538 1.4598 IR Inten -- 5.0297 109.0553 39.2115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.04 0.05 -0.05 0.04 -0.10 -0.01 -0.01 2 1 0.16 -0.23 -0.14 -0.11 0.10 -0.10 0.19 -0.28 -0.30 3 1 0.04 0.25 0.45 -0.01 -0.14 -0.36 0.05 0.27 0.29 4 1 0.23 -0.16 -0.21 -0.14 0.17 0.23 0.22 -0.03 -0.08 5 6 0.09 -0.01 -0.04 0.05 -0.05 -0.04 -0.10 -0.01 0.01 6 1 -0.04 -0.25 0.45 -0.01 -0.14 0.36 0.05 0.27 -0.29 7 1 -0.16 0.23 -0.14 -0.11 0.10 0.10 0.19 -0.28 0.30 8 1 -0.23 0.16 -0.21 -0.14 0.17 -0.23 0.22 -0.03 0.08 9 7 0.00 0.00 0.05 -0.08 0.01 0.00 0.12 0.00 0.00 10 6 0.00 0.00 0.04 0.04 0.24 0.00 0.01 0.15 0.00 11 8 0.00 0.00 -0.01 0.01 -0.04 0.00 -0.02 -0.03 0.00 12 6 0.00 0.00 -0.02 -0.06 -0.10 0.00 -0.02 -0.05 0.00 13 1 0.04 -0.06 0.02 0.10 0.08 0.09 0.06 0.02 0.05 14 1 -0.04 0.06 0.02 0.10 0.08 -0.09 0.06 0.02 -0.05 15 1 0.00 0.00 0.05 0.32 -0.43 0.00 0.18 -0.23 0.00 19 20 21 A" A' A' Frequencies -- 1209.1260 1303.3689 1414.4908 Red. masses -- 3.0519 2.2561 1.3102 Frc consts -- 2.6289 2.2581 1.5445 IR Inten -- 25.6397 76.0883 42.3967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 -0.01 -0.13 0.03 0.00 -0.01 0.00 2 1 0.04 -0.10 -0.34 -0.06 -0.06 -0.35 -0.02 0.02 0.01 3 1 0.05 0.24 0.01 0.11 0.21 -0.19 0.02 0.03 0.00 4 1 0.05 0.27 0.31 0.02 0.30 0.32 0.00 0.02 0.01 5 6 0.07 0.00 0.15 -0.01 -0.13 -0.03 0.00 -0.01 0.00 6 1 -0.05 -0.24 0.01 0.11 0.21 0.19 0.02 0.03 0.00 7 1 -0.04 0.10 -0.34 -0.06 -0.06 0.35 -0.02 0.02 -0.01 8 1 -0.05 -0.27 0.31 0.02 0.30 -0.32 0.00 0.02 -0.01 9 7 0.00 0.00 -0.30 0.05 0.22 0.00 0.00 0.01 0.00 10 6 0.00 0.00 0.14 -0.03 -0.13 0.00 -0.01 -0.05 0.00 11 8 0.00 0.00 -0.02 -0.01 0.02 0.00 0.01 0.01 0.00 12 6 0.00 0.00 -0.07 0.02 0.02 0.00 -0.07 0.14 0.00 13 1 0.15 -0.14 0.05 -0.07 0.04 -0.06 0.22 -0.51 0.25 14 1 -0.15 0.14 0.05 -0.07 0.04 0.06 0.22 -0.51 -0.25 15 1 0.00 0.00 0.17 -0.12 0.13 0.00 0.40 -0.28 0.00 22 23 24 A" A' A' Frequencies -- 1458.2375 1486.8837 1492.1222 Red. masses -- 1.1471 1.0649 1.1818 Frc consts -- 1.4372 1.3871 1.5503 IR Inten -- 1.7140 16.0912 1.6782 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.06 0.00 0.01 0.02 0.00 -0.04 -0.07 2 1 -0.18 0.14 0.36 0.03 -0.01 -0.11 -0.13 0.08 0.39 3 1 0.12 0.20 0.32 -0.02 -0.03 -0.07 0.10 0.16 0.29 4 1 -0.03 0.33 0.22 -0.01 -0.09 -0.06 0.02 0.33 0.20 5 6 -0.01 0.05 -0.06 0.00 0.01 -0.02 0.00 -0.04 0.07 6 1 -0.12 -0.20 0.32 -0.02 -0.03 0.07 0.10 0.16 -0.29 7 1 0.18 -0.14 0.36 0.03 -0.01 0.11 -0.13 0.08 -0.39 8 1 0.03 -0.33 0.22 -0.01 -0.09 0.06 0.02 0.33 -0.20 9 7 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 -0.02 0.00 10 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.03 0.00 11 8 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.01 -0.03 -0.04 0.00 -0.01 -0.02 0.00 13 1 -0.01 -0.03 -0.01 0.48 0.13 0.35 0.14 0.05 0.10 14 1 0.01 0.03 -0.01 0.48 0.13 -0.35 0.14 0.05 -0.10 15 1 0.00 0.00 -0.05 -0.35 0.26 0.00 -0.11 0.07 0.00 25 26 27 A" A" A' Frequencies -- 1498.5101 1509.7205 1523.6294 Red. masses -- 1.0514 1.0436 1.0468 Frc consts -- 1.3910 1.4014 1.4317 IR Inten -- 6.8844 7.6871 15.8278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.01 -0.01 -0.03 0.01 0.00 2 1 0.03 -0.03 -0.02 0.22 -0.23 0.33 0.25 -0.25 0.27 3 1 -0.02 -0.03 -0.01 -0.07 -0.10 -0.25 -0.10 -0.14 -0.29 4 1 0.00 -0.01 0.00 0.41 0.20 0.05 0.40 0.17 0.04 5 6 0.00 0.00 0.00 0.04 -0.01 -0.01 -0.03 0.01 0.00 6 1 0.02 0.03 -0.01 0.07 0.10 -0.25 -0.10 -0.14 0.29 7 1 -0.03 0.03 -0.02 -0.22 0.23 0.33 0.25 -0.25 -0.27 8 1 0.00 0.01 0.00 -0.41 -0.20 0.05 0.40 0.17 -0.04 9 7 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 10 6 0.00 0.00 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.17 -0.44 -0.06 0.00 0.01 0.00 0.01 -0.01 0.01 14 1 0.17 0.44 -0.06 0.00 -0.01 0.00 0.01 -0.01 -0.01 15 1 0.00 0.00 -0.73 0.00 0.00 0.01 0.00 0.00 0.00 28 29 30 A" A' A' Frequencies -- 1529.2690 1543.2228 1820.5121 Red. masses -- 1.0491 1.0542 10.6713 Frc consts -- 1.4456 1.4792 20.8379 IR Inten -- 3.2154 11.1207 154.7974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 -0.01 -0.02 0.03 0.00 -0.01 -0.01 2 1 -0.25 0.21 0.05 -0.24 0.21 0.10 -0.07 0.06 0.07 3 1 0.16 0.39 -0.28 0.15 0.39 -0.26 0.07 0.08 0.06 4 1 0.27 -0.18 -0.14 0.29 -0.18 -0.16 0.00 0.02 -0.01 5 6 0.01 0.03 0.03 -0.01 -0.02 -0.03 0.00 -0.01 0.01 6 1 -0.16 -0.39 -0.28 0.15 0.39 0.26 0.07 0.08 -0.06 7 1 0.25 -0.21 0.05 -0.24 0.21 -0.10 -0.07 0.06 -0.07 8 1 -0.27 0.18 -0.14 0.29 -0.18 0.16 0.00 0.02 0.01 9 7 0.00 0.00 0.01 -0.01 -0.03 0.00 -0.02 -0.01 0.00 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.73 -0.11 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.49 0.05 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 13 1 -0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.16 0.08 -0.10 14 1 0.01 0.02 0.00 -0.01 0.01 0.01 -0.16 0.08 0.10 15 1 0.00 0.00 -0.03 -0.01 0.00 0.00 0.21 -0.15 0.00 31 32 33 A" A' A' Frequencies -- 3000.0659 3005.9579 3056.8134 Red. masses -- 1.0469 1.0488 1.0366 Frc consts -- 5.5518 5.5838 5.7068 IR Inten -- 43.2539 64.5277 1.3193 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.03 0.02 0.01 0.00 0.00 0.00 2 1 0.15 0.15 0.00 -0.14 -0.13 0.00 0.00 0.00 0.00 3 1 -0.59 0.25 0.02 0.59 -0.26 -0.03 0.00 0.00 0.00 4 1 0.04 -0.12 0.17 -0.04 0.12 -0.17 0.00 0.01 -0.01 5 6 -0.03 0.02 -0.01 -0.03 0.02 -0.01 0.00 0.00 0.00 6 1 0.59 -0.25 0.02 0.59 -0.26 0.03 0.00 0.00 0.00 7 1 -0.15 -0.15 0.00 -0.14 -0.13 0.00 0.00 0.00 0.00 8 1 -0.04 0.12 0.17 -0.04 0.12 0.17 0.00 0.01 0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.37 -0.03 -0.52 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.37 -0.03 0.52 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.32 0.00 34 35 36 A' A" A" Frequencies -- 3088.4288 3088.5390 3114.2236 Red. masses -- 1.0852 1.0866 1.0987 Frc consts -- 6.0989 6.1071 6.2783 IR Inten -- 41.4530 20.3721 5.7457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 -0.05 0.01 -0.03 0.00 0.00 0.00 2 1 0.30 0.33 0.00 0.29 0.32 -0.01 -0.02 -0.02 0.00 3 1 0.24 -0.10 -0.02 0.25 -0.11 -0.01 0.00 0.00 0.00 4 1 0.06 -0.28 0.39 0.06 -0.28 0.38 0.00 -0.01 0.01 5 6 -0.05 0.01 0.03 0.05 -0.01 -0.03 0.00 0.00 0.00 6 1 0.24 -0.10 0.02 -0.25 0.11 -0.01 0.00 0.00 0.00 7 1 0.30 0.33 0.00 -0.29 -0.32 -0.01 0.02 0.02 0.00 8 1 0.06 -0.28 -0.39 -0.06 0.28 0.38 0.00 0.01 0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 13 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.43 -0.04 -0.55 14 1 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.43 0.04 -0.55 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 37 38 39 A" A' A' Frequencies -- 3122.6272 3124.5543 3167.9303 Red. masses -- 1.1044 1.1039 1.1041 Frc consts -- 6.3448 6.3496 6.5287 IR Inten -- 13.3828 41.5439 15.7565 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.03 0.02 0.05 -0.03 0.00 0.00 0.00 2 1 -0.36 -0.37 0.00 -0.36 -0.37 -0.01 0.00 0.00 0.00 3 1 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 4 1 0.08 -0.27 0.38 0.07 -0.27 0.38 0.00 0.00 0.00 5 6 -0.02 -0.05 -0.03 0.02 0.05 0.03 0.00 0.00 0.00 6 1 0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.36 0.37 0.00 -0.36 -0.37 0.01 0.00 0.00 0.00 8 1 -0.08 0.27 0.38 0.07 -0.27 -0.38 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.05 0.00 13 1 -0.02 0.00 0.03 0.00 0.00 0.00 -0.17 0.02 0.24 14 1 0.02 0.00 0.03 0.00 0.00 0.00 -0.17 0.02 -0.24 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.60 -0.68 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 87.06841 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 360.61976 670.49448 680.80305 X 0.25809 0.00000 0.96612 Y 0.96612 0.00000 -0.25809 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24018 0.12918 0.12722 Rotational constants (GHZ): 5.00455 2.69166 2.65090 1 imaginary frequencies ignored. Zero-point vibrational energy 341476.8 (Joules/Mol) 81.61492 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 245.05 329.31 343.74 370.29 405.89 (Kelvin) 484.71 631.52 885.61 889.12 1069.54 1361.77 1466.42 1512.51 1544.08 1611.00 1712.49 1729.25 1739.66 1875.25 2035.13 2098.08 2139.29 2146.83 2156.02 2172.15 2192.16 2200.27 2220.35 2619.31 4316.42 4324.90 4398.07 4443.55 4443.71 4480.67 4492.76 4495.53 4557.94 Zero-point correction= 0.130062 (Hartree/Particle) Thermal correction to Energy= 0.136758 Thermal correction to Enthalpy= 0.137702 Thermal correction to Gibbs Free Energy= 0.100135 Sum of electronic and zero-point Energies= -287.673722 Sum of electronic and thermal Energies= -287.667026 Sum of electronic and thermal Enthalpies= -287.666082 Sum of electronic and thermal Free Energies= -287.703648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.817 23.769 79.065 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.305 Rotational 0.889 2.981 26.601 Vibrational 84.039 17.807 13.159 Vibration 1 0.625 1.879 2.432 Vibration 2 0.652 1.797 1.888 Vibration 3 0.657 1.781 1.811 Vibration 4 0.667 1.750 1.680 Vibration 5 0.681 1.707 1.521 Vibration 6 0.718 1.602 1.227 Vibration 7 0.799 1.385 0.830 Vibration 8 0.975 0.999 0.424 Vibration 9 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.873059D-46 -46.058956 -106.054666 Total V=0 0.582269D+14 13.765124 31.695369 Vib (Bot) 0.188243D-58 -58.725282 -135.219958 Vib (Bot) 1 0.118312D+01 0.073029 0.168156 Vib (Bot) 2 0.860937D+00 -0.065029 -0.149734 Vib (Bot) 3 0.821120D+00 -0.085593 -0.197086 Vib (Bot) 4 0.755678D+00 -0.121663 -0.280139 Vib (Bot) 5 0.680764D+00 -0.167003 -0.384539 Vib (Bot) 6 0.552248D+00 -0.257866 -0.593758 Vib (Bot) 7 0.394187D+00 -0.404298 -0.930930 Vib (Bot) 8 0.238705D+00 -0.622139 -1.432527 Vib (Bot) 9 0.237153D+00 -0.624971 -1.439048 Vib (V=0) 0.125545D+02 1.098798 2.530076 Vib (V=0) 1 0.178444D+01 0.251501 0.579103 Vib (V=0) 2 0.149560D+01 0.174814 0.402525 Vib (V=0) 3 0.146137D+01 0.164761 0.379376 Vib (V=0) 4 0.140612D+01 0.148022 0.340833 Vib (V=0) 5 0.134465D+01 0.128611 0.296137 Vib (V=0) 6 0.124497D+01 0.095158 0.219110 Vib (V=0) 7 0.113670D+01 0.055645 0.128127 Vib (V=0) 8 0.105406D+01 0.022864 0.052647 Vib (V=0) 9 0.105339D+01 0.022590 0.052015 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.319335D+08 7.504246 17.279165 Rotational 0.145238D+06 5.162079 11.886127 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004863 0.000078937 -0.000009854 2 1 -0.000010076 -0.000021197 -0.000019690 3 1 -0.000013586 -0.000008884 0.000002444 4 1 0.000005477 0.000017261 0.000002891 5 6 -0.000011435 -0.000078533 -0.000007324 6 1 -0.000011471 0.000011551 0.000002116 7 1 -0.000005587 0.000022174 -0.000020387 8 1 0.000001836 -0.000017916 0.000003456 9 7 0.000047053 -0.000003155 0.000106727 10 6 -0.000268361 0.000026310 -0.000091186 11 8 0.000105559 -0.000011333 -0.000025384 12 6 0.000147836 -0.000012609 0.000167515 13 1 0.000005973 -0.000014519 -0.000049399 14 1 0.000008657 0.000011411 -0.000049816 15 1 -0.000006738 0.000000503 -0.000012110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268361 RMS 0.000062891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160286 RMS 0.000033440 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. Eigenvalues --- -0.01254 0.00219 0.00432 0.00485 0.02445 Eigenvalues --- 0.03564 0.05575 0.05677 0.06411 0.06472 Eigenvalues --- 0.06511 0.06515 0.12109 0.12627 0.12785 Eigenvalues --- 0.13196 0.13430 0.13817 0.14857 0.16911 Eigenvalues --- 0.17253 0.18102 0.19688 0.20088 0.23989 Eigenvalues --- 0.31091 0.31860 0.32128 0.33028 0.33335 Eigenvalues --- 0.33801 0.33840 0.33898 0.34015 0.34615 Eigenvalues --- 0.35450 0.35628 0.36444 0.876361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.012539 Eigenvector: 1 R1 0.00011 R2 0.00332 R3 0.00265 R4 -0.00158 R5 -0.00332 R6 -0.00011 R7 -0.00265 R8 0.00158 R9 0.00000 R10 0.00000 R11 0.00000 R12 -0.00229 R13 0.00229 R14 0.00000 A1 -0.00158 A2 -0.00384 A3 0.00928 A4 -0.00019 A5 -0.01000 A6 0.00642 A7 0.00158 A8 0.00019 A9 0.01000 A10 0.00384 A11 -0.00928 A12 -0.00642 A13 0.00000 A14 -0.01617 A15 0.01617 A16 0.00000 A17 0.00000 A18 0.00000 A19 -0.01449 A20 0.01449 A21 0.00000 A22 0.00000 A23 0.00592 A24 -0.00592 D1 0.00505 D2 -0.00429 D3 0.00305 D4 -0.00630 D5 0.00063 D6 -0.00871 D7 0.00305 D8 -0.00630 D9 0.00505 D10 -0.00429 D11 0.00063 D12 -0.00871 D13 0.51111 D14 0.48014 D15 0.51111 D16 0.48014 D17 -0.03182 D18 -0.03182 D19 -0.02952 D20 -0.06312 D21 -0.06312 D22 -0.06082 Angle between quadratic step and forces= 56.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053186 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06938 -0.00002 0.00000 -0.00006 -0.00006 2.06932 R2 2.08241 -0.00001 0.00000 -0.00005 -0.00005 2.08236 R3 2.07020 0.00001 0.00000 0.00002 0.00002 2.07021 R4 2.77550 0.00004 0.00000 0.00014 0.00014 2.77564 R5 2.08241 -0.00001 0.00000 -0.00005 -0.00005 2.08236 R6 2.06938 -0.00002 0.00000 -0.00006 -0.00006 2.06932 R7 2.07020 0.00001 0.00000 0.00002 0.00002 2.07021 R8 2.77550 0.00004 0.00000 0.00014 0.00014 2.77564 R9 2.75387 0.00005 0.00000 0.00027 0.00027 2.75414 R10 2.28863 0.00010 0.00000 0.00014 0.00014 2.28877 R11 2.85202 -0.00016 0.00000 -0.00067 -0.00067 2.85135 R12 2.07210 -0.00001 0.00000 -0.00003 -0.00003 2.07207 R13 2.07210 -0.00001 0.00000 -0.00003 -0.00003 2.07207 R14 2.06321 0.00001 0.00000 0.00007 0.00007 2.06328 A1 1.90056 0.00001 0.00000 0.00004 0.00004 1.90060 A2 1.88368 0.00001 0.00000 0.00009 0.00009 1.88377 A3 1.89611 -0.00003 0.00000 -0.00021 -0.00021 1.89590 A4 1.89297 0.00000 0.00000 0.00007 0.00007 1.89304 A5 1.97422 -0.00002 0.00000 -0.00011 -0.00011 1.97411 A6 1.91425 0.00003 0.00000 0.00013 0.00013 1.91438 A7 1.90056 0.00001 0.00000 0.00004 0.00004 1.90060 A8 1.89297 0.00000 0.00000 0.00007 0.00007 1.89304 A9 1.97422 -0.00002 0.00000 -0.00011 -0.00011 1.97411 A10 1.88368 0.00001 0.00000 0.00009 0.00009 1.88377 A11 1.89611 -0.00003 0.00000 -0.00021 -0.00021 1.89590 A12 1.91425 0.00003 0.00000 0.00013 0.00013 1.91438 A13 1.93952 0.00006 0.00000 0.00021 0.00021 1.93973 A14 1.92485 -0.00003 0.00000 -0.00024 -0.00024 1.92460 A15 1.92485 -0.00003 0.00000 -0.00024 -0.00024 1.92460 A16 2.14419 -0.00007 0.00000 -0.00033 -0.00033 2.14386 A17 1.97879 0.00004 0.00000 0.00022 0.00022 1.97901 A18 2.16020 0.00003 0.00000 0.00011 0.00011 2.16031 A19 1.91119 0.00002 0.00000 0.00029 0.00029 1.91148 A20 1.91119 0.00002 0.00000 0.00029 0.00029 1.91148 A21 1.93607 -0.00001 0.00000 -0.00014 -0.00014 1.93593 A22 1.85340 0.00002 0.00000 0.00042 0.00042 1.85382 A23 1.92509 -0.00003 0.00000 -0.00042 -0.00042 1.92467 A24 1.92509 -0.00003 0.00000 -0.00042 -0.00042 1.92467 D1 -1.08201 0.00000 0.00000 0.00043 0.00043 -1.08159 D2 3.06103 0.00002 0.00000 0.00076 0.00076 3.06179 D3 1.03043 -0.00001 0.00000 0.00026 0.00026 1.03069 D4 -1.10971 0.00000 0.00000 0.00059 0.00059 -1.10912 D5 -3.13714 0.00000 0.00000 0.00037 0.00037 -3.13677 D6 1.00591 0.00001 0.00000 0.00070 0.00070 1.00660 D7 -1.03043 0.00001 0.00000 -0.00026 -0.00026 -1.03069 D8 1.10971 0.00000 0.00000 -0.00059 -0.00059 1.10912 D9 1.08201 0.00000 0.00000 -0.00043 -0.00043 1.08159 D10 -3.06103 -0.00002 0.00000 -0.00076 -0.00076 -3.06179 D11 3.13714 0.00000 0.00000 -0.00037 -0.00037 3.13677 D12 -1.00591 -0.00001 0.00000 -0.00070 -0.00070 -1.00660 D13 1.07436 0.00002 0.00000 -0.00003 -0.00003 1.07433 D14 -2.06723 0.00002 0.00000 -0.00003 -0.00003 -2.06726 D15 -1.07436 -0.00002 0.00000 0.00003 0.00003 -1.07433 D16 2.06723 -0.00002 0.00000 0.00003 0.00003 2.06726 D17 -1.01280 -0.00002 0.00000 -0.00042 -0.00042 -1.01322 D18 1.01280 0.00002 0.00000 0.00042 0.00042 1.01322 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.12879 -0.00002 0.00000 -0.00042 -0.00042 2.12838 D21 -2.12879 0.00002 0.00000 0.00042 0.00042 -2.12838 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001291 0.001800 YES RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-1.770695D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 -DE/DX = 0.0 ! ! R2 R(1,3) 1.102 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4687 -DE/DX = 0.0 ! ! R5 R(5,6) 1.102 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0951 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0955 -DE/DX = 0.0 ! ! R8 R(5,9) 1.4687 -DE/DX = 0.0 ! ! R9 R(9,10) 1.4573 -DE/DX = 0.0001 ! ! R10 R(10,11) 1.2111 -DE/DX = 0.0001 ! ! R11 R(10,12) 1.5092 -DE/DX = -0.0002 ! ! R12 R(12,13) 1.0965 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0965 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8941 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9268 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.6393 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4592 -DE/DX = 0.0 ! ! A5 A(3,1,9) 113.1144 -DE/DX = 0.0 ! ! A6 A(4,1,9) 109.6784 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.8941 -DE/DX = 0.0 ! ! A8 A(6,5,8) 108.4592 -DE/DX = 0.0 ! ! A9 A(6,5,9) 113.1144 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.9268 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.6393 -DE/DX = 0.0 ! ! A12 A(8,5,9) 109.6784 -DE/DX = 0.0 ! ! A13 A(1,9,5) 111.1261 -DE/DX = 0.0001 ! ! A14 A(1,9,10) 110.2856 -DE/DX = 0.0 ! ! A15 A(5,9,10) 110.2856 -DE/DX = 0.0 ! ! A16 A(9,10,11) 122.8533 -DE/DX = -0.0001 ! ! A17 A(9,10,12) 113.3764 -DE/DX = 0.0 ! ! A18 A(11,10,12) 123.7704 -DE/DX = 0.0 ! ! A19 A(10,12,13) 109.5032 -DE/DX = 0.0 ! ! A20 A(10,12,14) 109.5032 -DE/DX = 0.0 ! ! A21 A(10,12,15) 110.9284 -DE/DX = 0.0 ! ! A22 A(13,12,14) 106.1922 -DE/DX = 0.0 ! ! A23 A(13,12,15) 110.2993 -DE/DX = 0.0 ! ! A24 A(14,12,15) 110.2993 -DE/DX = 0.0 ! ! D1 D(2,1,9,5) -61.9949 -DE/DX = 0.0 ! ! D2 D(2,1,9,10) 175.3842 -DE/DX = 0.0 ! ! D3 D(3,1,9,5) 59.039 -DE/DX = 0.0 ! ! D4 D(3,1,9,10) -63.5819 -DE/DX = 0.0 ! ! D5 D(4,1,9,5) -179.745 -DE/DX = 0.0 ! ! D6 D(4,1,9,10) 57.6341 -DE/DX = 0.0 ! ! D7 D(6,5,9,1) -59.039 -DE/DX = 0.0 ! ! D8 D(6,5,9,10) 63.5819 -DE/DX = 0.0 ! ! D9 D(7,5,9,1) 61.9949 -DE/DX = 0.0 ! ! D10 D(7,5,9,10) -175.3842 -DE/DX = 0.0 ! ! D11 D(8,5,9,1) 179.745 -DE/DX = 0.0 ! ! D12 D(8,5,9,10) -57.6341 -DE/DX = 0.0 ! ! D13 D(1,9,10,11) 61.5563 -DE/DX = 0.0 ! ! D14 D(1,9,10,12) -118.4437 -DE/DX = 0.0 ! ! D15 D(5,9,10,11) -61.5563 -DE/DX = 0.0 ! ! D16 D(5,9,10,12) 118.4437 -DE/DX = 0.0 ! ! D17 D(9,10,12,13) -58.0292 -DE/DX = 0.0 ! ! D18 D(9,10,12,14) 58.0292 -DE/DX = 0.0 ! ! D19 D(9,10,12,15) 180.0 -DE/DX = 0.0 ! ! D20 D(11,10,12,13) 121.9708 -DE/DX = 0.0 ! ! D21 D(11,10,12,14) -121.9708 -DE/DX = 0.0 ! ! D22 D(11,10,12,15) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H9N1O1|PCUSER|08-Jun-2004|0||#N GE OM=ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D) FREQ||Title C ard Required||0,1|C,0.7207802127,1.1620922896,1.165750539|H,0.72165408 48,1.1927962218,2.260390301|H,1.7622653235,1.1108464251,0.8093781571|H ,0.2754064583,2.0947747722,0.8026147312|C,0.4714047978,-1.2473978004,1 .2044638507|H,1.5001400803,-1.4218337749,0.8500707661|H,0.4695746036,- 1.242820826,2.2995233949|H,-0.1566908548,-2.0801924935,0.8696939899|N, -0.094916048,0.021533,0.7287886268|C,-0.2105780546,0.0101640502,-0.723 8546723|O,0.7460393887,-0.1006428424,-1.458259365|C,-1.6316976525,0.14 93945259,-1.2125196048|H,-2.2420903844,-0.6624059183,-0.7993202838|H,- 2.0615815735,1.0816881865,-0.8273426687|H,-1.6720363319,0.1360407555,- 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THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 32 minutes 18.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 08 17:56:06 2004.