Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-29306.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 29307. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------------- meso_erythritol_3786 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.7568 -1.464 0.0035 C 1.334 -1.4687 0.0099 C 0.7762 -0.0266 0.0184 C -0.7762 0.0266 -0.0184 C -1.334 1.4687 -0.0099 O -2.7568 1.464 -0.0035 O 1.2577 0.6491 1.1807 O -1.2577 -0.6491 -1.1807 H 3.0099 -2.4104 -0.0008 H 0.9897 -2.0139 0.892 H 1.0013 -2.0068 -0.8798 H 1.168 0.5011 -0.8566 H -1.168 -0.5011 0.8566 H -0.9897 2.0139 -0.892 H -1.0013 2.0068 0.8798 H -3.0099 2.4104 0.0008 H 2.2356 0.6476 1.1085 H -2.2356 -0.6476 -1.1085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4228 estimate D2E/DX2 ! ! R2 R(1,9) 0.9797 estimate D2E/DX2 ! ! R3 R(2,3) 1.5462 estimate D2E/DX2 ! ! R4 R(2,10) 1.0927 estimate D2E/DX2 ! ! R5 R(2,11) 1.0917 estimate D2E/DX2 ! ! R6 R(3,4) 1.5537 estimate D2E/DX2 ! ! R7 R(3,7) 1.4281 estimate D2E/DX2 ! ! R8 R(3,12) 1.0943 estimate D2E/DX2 ! ! R9 R(4,5) 1.5462 estimate D2E/DX2 ! ! R10 R(4,8) 1.4281 estimate D2E/DX2 ! ! R11 R(4,13) 1.0943 estimate D2E/DX2 ! ! R12 R(5,6) 1.4228 estimate D2E/DX2 ! ! R13 R(5,14) 1.0927 estimate D2E/DX2 ! ! R14 R(5,15) 1.0917 estimate D2E/DX2 ! ! R15 R(6,16) 0.9797 estimate D2E/DX2 ! ! R16 R(7,17) 0.9806 estimate D2E/DX2 ! ! R17 R(8,18) 0.9806 estimate D2E/DX2 ! ! A1 A(2,1,9) 104.7841 estimate D2E/DX2 ! ! A2 A(1,2,3) 110.958 estimate D2E/DX2 ! ! A3 A(1,2,10) 108.6859 estimate D2E/DX2 ! ! A4 A(1,2,11) 107.6206 estimate D2E/DX2 ! ! A5 A(3,2,10) 110.3194 estimate D2E/DX2 ! ! A6 A(3,2,11) 110.7472 estimate D2E/DX2 ! ! A7 A(10,2,11) 108.4184 estimate D2E/DX2 ! ! A8 A(2,3,4) 113.0937 estimate D2E/DX2 ! ! A9 A(2,3,7) 108.913 estimate D2E/DX2 ! ! A10 A(2,3,12) 108.4319 estimate D2E/DX2 ! ! A11 A(4,3,7) 109.8741 estimate D2E/DX2 ! ! A12 A(4,3,12) 108.7998 estimate D2E/DX2 ! ! A13 A(7,3,12) 107.5712 estimate D2E/DX2 ! ! A14 A(3,4,5) 113.0937 estimate D2E/DX2 ! ! A15 A(3,4,8) 109.8741 estimate D2E/DX2 ! ! A16 A(3,4,13) 108.7998 estimate D2E/DX2 ! ! A17 A(5,4,8) 108.913 estimate D2E/DX2 ! ! A18 A(5,4,13) 108.4319 estimate D2E/DX2 ! ! A19 A(8,4,13) 107.5712 estimate D2E/DX2 ! ! A20 A(4,5,6) 110.958 estimate D2E/DX2 ! ! A21 A(4,5,14) 110.3194 estimate D2E/DX2 ! ! A22 A(4,5,15) 110.7472 estimate D2E/DX2 ! ! A23 A(6,5,14) 108.6859 estimate D2E/DX2 ! ! A24 A(6,5,15) 107.6206 estimate D2E/DX2 ! ! A25 A(14,5,15) 108.4184 estimate D2E/DX2 ! ! A26 A(5,6,16) 104.7841 estimate D2E/DX2 ! ! A27 A(3,7,17) 105.9979 estimate D2E/DX2 ! ! A28 A(4,8,18) 105.9979 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 179.9535 estimate D2E/DX2 ! ! D2 D(9,1,2,10) 58.4812 estimate D2E/DX2 ! ! D3 D(9,1,2,11) -58.7365 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 178.2349 estimate D2E/DX2 ! ! D5 D(1,2,3,7) -59.3017 estimate D2E/DX2 ! ! D6 D(1,2,3,12) 57.4783 estimate D2E/DX2 ! ! D7 D(10,2,3,4) -61.2561 estimate D2E/DX2 ! ! D8 D(10,2,3,7) 61.2074 estimate D2E/DX2 ! ! D9 D(10,2,3,12) 177.9874 estimate D2E/DX2 ! ! D10 D(11,2,3,4) 58.7806 estimate D2E/DX2 ! ! D11 D(11,2,3,7) -178.756 estimate D2E/DX2 ! ! D12 D(11,2,3,12) -61.976 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(2,3,4,8) -58.0739 estimate D2E/DX2 ! ! D15 D(2,3,4,13) 59.4526 estimate D2E/DX2 ! ! D16 D(7,3,4,5) 58.0739 estimate D2E/DX2 ! ! D17 D(7,3,4,8) 180.0 estimate D2E/DX2 ! ! D18 D(7,3,4,13) -62.4735 estimate D2E/DX2 ! ! D19 D(12,3,4,5) -59.4526 estimate D2E/DX2 ! ! D20 D(12,3,4,8) 62.4735 estimate D2E/DX2 ! ! D21 D(12,3,4,13) 180.0 estimate D2E/DX2 ! ! D22 D(2,3,7,17) 60.273 estimate D2E/DX2 ! ! D23 D(4,3,7,17) -175.3431 estimate D2E/DX2 ! ! D24 D(12,3,7,17) -57.0546 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -178.2349 estimate D2E/DX2 ! ! D26 D(3,4,5,14) 61.2561 estimate D2E/DX2 ! ! D27 D(3,4,5,15) -58.7806 estimate D2E/DX2 ! ! D28 D(8,4,5,6) 59.3017 estimate D2E/DX2 ! ! D29 D(8,4,5,14) -61.2074 estimate D2E/DX2 ! ! D30 D(8,4,5,15) 178.756 estimate D2E/DX2 ! ! D31 D(13,4,5,6) -57.4783 estimate D2E/DX2 ! ! D32 D(13,4,5,14) -177.9874 estimate D2E/DX2 ! ! D33 D(13,4,5,15) 61.976 estimate D2E/DX2 ! ! D34 D(3,4,8,18) 175.3431 estimate D2E/DX2 ! ! D35 D(5,4,8,18) -60.273 estimate D2E/DX2 ! ! D36 D(13,4,8,18) 57.0546 estimate D2E/DX2 ! ! D37 D(4,5,6,16) -179.9535 estimate D2E/DX2 ! ! D38 D(14,5,6,16) -58.4812 estimate D2E/DX2 ! ! D39 D(15,5,6,16) 58.7365 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 94 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.422822 0.000000 3 C 2.447267 1.546242 0.000000 4 C 3.834639 2.586439 1.553747 0.000000 5 C 5.033444 3.968241 2.586439 1.546242 0.000000 6 O 6.242837 5.033444 3.834639 2.447267 1.422822 7 O 2.845750 2.421089 1.428060 2.441740 2.967521 8 O 4.264106 2.967521 2.441740 1.428060 2.421089 9 H 0.979669 1.922382 3.266847 4.502647 5.823828 10 H 2.052916 1.092651 2.181312 2.847959 4.282699 11 H 2.038782 1.091699 2.186007 2.834825 4.276617 12 H 2.669396 2.158354 1.094349 2.169710 2.813033 13 H 4.130256 2.813033 2.169710 1.094349 2.158354 14 H 5.189795 4.282699 2.847959 2.181312 1.092651 15 H 5.190151 4.276617 2.834825 2.186007 1.091699 16 H 6.947360 5.823828 4.502647 3.266847 1.922382 17 H 2.439576 2.549221 1.942347 3.275131 3.829761 18 H 5.179489 3.829761 3.275131 1.942347 2.549221 6 7 8 9 10 6 O 0.000000 7 O 4.264106 0.000000 8 O 2.845750 3.686295 0.000000 9 H 6.947360 3.718425 4.765160 0.000000 10 H 5.189795 2.691977 3.348070 2.243995 0.000000 11 H 5.190151 3.371232 2.652729 2.229351 1.771852 12 H 4.130256 2.044637 2.704075 3.549904 3.068325 13 H 2.669396 2.704075 2.044637 4.672837 2.635429 14 H 2.052916 3.348070 2.691977 6.030379 4.829478 15 H 2.038782 2.652729 3.371232 6.031321 4.486676 16 H 0.979669 4.765160 3.718425 7.712205 6.030379 17 H 5.179489 0.980563 4.373215 3.343868 2.946646 18 H 2.439576 4.373215 0.980563 5.643557 4.033774 11 12 13 14 15 11 H 0.000000 12 H 2.513541 0.000000 13 H 3.160392 3.065347 0.000000 14 H 4.486676 2.635429 3.068325 0.000000 15 H 4.818255 3.160392 2.513541 1.771852 0.000000 16 H 6.031321 4.672837 3.549904 2.243995 2.229351 17 H 3.538739 2.241172 3.601036 4.033774 3.518132 18 H 3.518132 3.601036 2.241172 2.946646 3.538739 16 17 18 16 H 0.000000 17 H 5.643557 0.000000 18 H 3.343868 5.155993 0.000000 Framework group CI[X(C4H10O4)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.756800 -1.464000 0.003500 2 6 0 1.334000 -1.468700 0.009900 3 6 0 0.776200 -0.026600 0.018400 4 6 0 -0.776200 0.026600 -0.018400 5 6 0 -1.334000 1.468700 -0.009900 6 8 0 -2.756800 1.464000 -0.003500 7 8 0 1.257700 0.649100 1.180700 8 8 0 -1.257700 -0.649100 -1.180700 9 1 0 3.009900 -2.410400 -0.000800 10 1 0 0.989700 -2.013900 0.892000 11 1 0 1.001300 -2.006800 -0.879800 12 1 0 1.168000 0.501100 -0.856600 13 1 0 -1.168000 -0.501100 0.856600 14 1 0 -0.989700 2.013900 -0.892000 15 1 0 -1.001300 2.006800 0.879800 16 1 0 -3.009900 2.410400 0.000800 17 1 0 2.235600 0.647600 1.108500 18 1 0 -2.235600 -0.647600 -1.108500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1723304 1.0249844 0.8601070 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1470156281 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 5.66D+00 NAtFMM= 60 Big=F 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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) = -459.280210515 A.U. after 12 cycles Convg = 0.4768D-08 -V/T = 2.0089 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.14795 -19.14795 -19.14143 -19.14143 -10.23919 Alpha occ. eigenvalues -- -10.23901 -10.22534 -10.22534 -1.02995 -1.02387 Alpha occ. eigenvalues -- -1.00681 -1.00225 -0.76054 -0.70512 -0.62647 Alpha occ. eigenvalues -- -0.57697 -0.53145 -0.52131 -0.49944 -0.47138 Alpha occ. eigenvalues -- -0.46206 -0.44782 -0.42322 -0.40632 -0.38916 Alpha occ. eigenvalues -- -0.35257 -0.34950 -0.34369 -0.31286 -0.27085 Alpha occ. eigenvalues -- -0.27054 -0.26229 -0.25924 Alpha virt. eigenvalues -- 0.05139 0.06652 0.08994 0.10940 0.14145 Alpha virt. eigenvalues -- 0.14528 0.15911 0.16899 0.17482 0.17972 Alpha virt. eigenvalues -- 0.19984 0.22052 0.22356 0.24537 0.27448 Alpha virt. eigenvalues -- 0.28053 0.29321 0.52840 0.53903 0.56524 Alpha virt. eigenvalues -- 0.57617 0.59204 0.60911 0.64079 0.64461 Alpha virt. eigenvalues -- 0.70936 0.72686 0.73848 0.79834 0.80232 Alpha virt. eigenvalues -- 0.80675 0.80734 0.83527 0.84387 0.85547 Alpha virt. eigenvalues -- 0.87661 0.90446 0.91665 0.91949 0.93226 Alpha virt. eigenvalues -- 0.95991 0.98286 0.98977 1.00862 1.03228 Alpha virt. eigenvalues -- 1.04402 1.08294 1.14430 1.15536 1.19013 Alpha virt. eigenvalues -- 1.24720 1.25653 1.31520 1.35387 1.36668 Alpha virt. eigenvalues -- 1.37203 1.42477 1.50620 1.57608 1.61502 Alpha virt. eigenvalues -- 1.62082 1.67193 1.67993 1.73169 1.74298 Alpha virt. eigenvalues -- 1.74537 1.77446 1.79806 1.80611 1.88597 Alpha virt. eigenvalues -- 1.91045 1.91195 1.92175 1.98486 2.06221 Alpha virt. eigenvalues -- 2.07803 2.10626 2.10953 2.13885 2.18324 Alpha virt. eigenvalues -- 2.19631 2.28923 2.30572 2.35591 2.37140 Alpha virt. eigenvalues -- 2.40537 2.42618 2.44205 2.47979 2.49825 Alpha virt. eigenvalues -- 2.53394 2.58302 2.58877 2.64924 2.81146 Alpha virt. eigenvalues -- 2.88226 2.88606 2.93130 2.97512 3.69467 Alpha virt. eigenvalues -- 3.77010 3.77873 3.91405 4.21488 4.31420 Alpha virt. eigenvalues -- 4.44045 4.59073 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.639293 2 C -0.042277 3 C 0.114445 4 C 0.114445 5 C -0.042277 6 O -0.639293 7 O -0.641952 8 O -0.641952 9 H 0.399212 10 H 0.124876 11 H 0.144154 12 H 0.130710 13 H 0.130710 14 H 0.124876 15 H 0.144154 16 H 0.399212 17 H 0.410124 18 H 0.410124 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.240081 2 C 0.226753 3 C 0.245155 4 C 0.245155 5 C 0.226753 6 O -0.240081 7 O -0.231827 8 O -0.231827 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1297.9626 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.022695548 RMS 0.006916774 Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.01321 0.01321 Eigenvalues --- 0.01390 0.01390 0.04084 0.04084 0.04704 Eigenvalues --- 0.04704 0.04921 0.04921 0.05617 0.05617 Eigenvalues --- 0.07425 0.07425 0.11582 0.11582 0.13853 Eigenvalues --- 0.13853 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16946 0.16946 0.19868 0.19868 0.22038 Eigenvalues --- 0.22038 0.27335 0.27973 0.27973 0.34315 Eigenvalues --- 0.34315 0.34508 0.34508 0.34617 0.34617 Eigenvalues --- 0.41269 0.41269 0.42038 0.42038 0.51276 Eigenvalues --- 0.51276 0.51449 0.514491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=5.161D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.539D-02. Angle between NR and scaled steps= 28.17 degrees. Angle between quadratic step and forces= 28.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07378020 RMS(Int)= 0.00199765 Iteration 2 RMS(Cart)= 0.00254249 RMS(Int)= 0.00091689 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00091689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68874 0.00887 0.00000 0.01946 0.01946 2.70821 R2 1.85131 -0.01112 0.00000 -0.02022 -0.02022 1.83109 R3 2.92197 -0.01576 0.00000 -0.05002 -0.05002 2.87195 R4 2.06481 0.00556 0.00000 0.01463 0.01463 2.07944 R5 2.06301 0.00477 0.00000 0.01250 0.01250 2.07552 R6 2.93616 -0.01899 0.00000 -0.06151 -0.06151 2.87465 R7 2.69864 -0.00161 0.00000 -0.00360 -0.00360 2.69504 R8 2.06802 0.00492 0.00000 0.01299 0.01299 2.08101 R9 2.92197 -0.01576 0.00000 -0.05002 -0.05002 2.87195 R10 2.69864 -0.00161 0.00000 -0.00360 -0.00360 2.69504 R11 2.06802 0.00492 0.00000 0.01299 0.01299 2.08101 R12 2.68874 0.00887 0.00000 0.01946 0.01946 2.70821 R13 2.06481 0.00556 0.00000 0.01463 0.01463 2.07944 R14 2.06301 0.00477 0.00000 0.01250 0.01250 2.07552 R15 1.85131 -0.01112 0.00000 -0.02022 -0.02022 1.83109 R16 1.85300 -0.00966 0.00000 -0.01762 -0.01762 1.83538 R17 1.85300 -0.00966 0.00000 -0.01762 -0.01762 1.83538 A1 1.82883 0.00815 0.00000 0.04173 0.04173 1.87056 A2 1.93658 -0.02270 0.00000 -0.08951 -0.08961 1.84697 A3 1.89693 0.01114 0.00000 0.04832 0.04547 1.94240 A4 1.87833 0.01363 0.00000 0.07562 0.07431 1.95264 A5 1.92544 -0.00071 0.00000 -0.02496 -0.02477 1.90067 A6 1.93290 -0.00000 0.00000 -0.01191 -0.01068 1.92222 A7 1.89226 -0.00038 0.00000 0.00786 0.00584 1.89810 A8 1.97386 -0.00168 0.00000 -0.01797 -0.01804 1.95582 A9 1.90089 0.00601 0.00000 0.02421 0.02333 1.92422 A10 1.89249 -0.00194 0.00000 -0.00605 -0.00654 1.88596 A11 1.91766 -0.00743 0.00000 -0.04356 -0.04333 1.87434 A12 1.89892 0.00189 0.00000 0.00454 0.00477 1.90369 A13 1.87747 0.00348 0.00000 0.04251 0.04241 1.91989 A14 1.97386 -0.00168 0.00000 -0.01797 -0.01804 1.95582 A15 1.91766 -0.00743 0.00000 -0.04356 -0.04333 1.87434 A16 1.89892 0.00189 0.00000 0.00454 0.00477 1.90369 A17 1.90089 0.00601 0.00000 0.02421 0.02333 1.92422 A18 1.89249 -0.00194 0.00000 -0.00605 -0.00654 1.88596 A19 1.87747 0.00348 0.00000 0.04251 0.04241 1.91989 A20 1.93658 -0.02270 0.00000 -0.08951 -0.08961 1.84697 A21 1.92544 -0.00071 0.00000 -0.02496 -0.02477 1.90067 A22 1.93290 -0.00000 0.00000 -0.01191 -0.01068 1.92222 A23 1.89693 0.01114 0.00000 0.04832 0.04547 1.94240 A24 1.87833 0.01363 0.00000 0.07562 0.07431 1.95264 A25 1.89226 -0.00038 0.00000 0.00786 0.00584 1.89810 A26 1.82883 0.00815 0.00000 0.04173 0.04173 1.87056 A27 1.85001 -0.00249 0.00000 -0.01277 -0.01277 1.83725 A28 1.85001 -0.00249 0.00000 -0.01277 -0.01277 1.83725 D1 3.14078 -0.00125 0.00000 -0.01759 -0.01720 3.12358 D2 1.02069 0.00664 0.00000 0.03821 0.04077 1.06146 D3 -1.02514 -0.00624 0.00000 -0.03785 -0.04080 -1.06594 D4 3.11079 0.00340 0.00000 0.03039 0.03021 3.14100 D5 -1.03501 -0.00291 0.00000 -0.02006 -0.02055 -1.05556 D6 1.00319 0.00344 0.00000 0.04040 0.03997 1.04316 D7 -1.06912 0.00204 0.00000 0.01584 0.01666 -1.05246 D8 1.06827 -0.00427 0.00000 -0.03461 -0.03410 1.03417 D9 3.10647 0.00209 0.00000 0.02585 0.02643 3.13289 D10 1.02591 0.00111 0.00000 0.00170 0.00161 1.02752 D11 -3.11988 -0.00521 0.00000 -0.04876 -0.04915 3.11415 D12 -1.08168 0.00115 0.00000 0.01170 0.01137 -1.07032 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.01358 0.00117 0.00000 -0.01294 -0.01238 -1.02596 D15 1.03764 0.00223 0.00000 0.01613 0.01647 1.05411 D16 1.01358 -0.00117 0.00000 0.01294 0.01238 1.02596 D17 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D18 -1.09037 0.00106 0.00000 0.02906 0.02885 -1.06152 D19 -1.03764 -0.00223 0.00000 -0.01613 -0.01647 -1.05411 D20 1.09037 -0.00106 0.00000 -0.02906 -0.02885 1.06152 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D22 1.05196 0.00045 0.00000 -0.00913 -0.00854 1.04342 D23 -3.06032 -0.00254 0.00000 -0.04423 -0.04408 -3.10440 D24 -0.99579 -0.00237 0.00000 -0.03823 -0.03896 -1.03475 D25 -3.11079 -0.00340 0.00000 -0.03039 -0.03021 -3.14100 D26 1.06912 -0.00204 0.00000 -0.01584 -0.01666 1.05246 D27 -1.02591 -0.00111 0.00000 -0.00170 -0.00161 -1.02752 D28 1.03501 0.00291 0.00000 0.02006 0.02055 1.05556 D29 -1.06827 0.00427 0.00000 0.03461 0.03410 -1.03417 D30 3.11988 0.00521 0.00000 0.04876 0.04915 -3.11415 D31 -1.00319 -0.00344 0.00000 -0.04040 -0.03997 -1.04316 D32 -3.10647 -0.00209 0.00000 -0.02585 -0.02643 -3.13289 D33 1.08168 -0.00115 0.00000 -0.01170 -0.01137 1.07032 D34 3.06032 0.00254 0.00000 0.04423 0.04408 3.10440 D35 -1.05196 -0.00045 0.00000 0.00913 0.00854 -1.04342 D36 0.99579 0.00237 0.00000 0.03823 0.03896 1.03475 D37 -3.14078 0.00125 0.00000 0.01759 0.01720 -3.12358 D38 -1.02069 -0.00664 0.00000 -0.03821 -0.04077 -1.06146 D39 1.02514 0.00624 0.00000 0.03785 0.04080 1.06594 Item Value Threshold Converged? Maximum Force 0.022696 0.002500 NO RMS Force 0.006917 0.001667 NO Maximum Displacement 0.230932 0.010000 NO RMS Displacement 0.074793 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.433122 0.000000 3 C 2.356126 1.519771 0.000000 4 C 3.733132 2.521971 1.521197 0.000000 5 C 4.877476 3.876344 2.521971 1.519771 0.000000 6 O 6.054847 4.877476 3.733132 2.356126 1.433122 7 O 2.766461 2.417432 1.426156 2.375893 2.861959 8 O 4.147174 2.861959 2.375893 1.426156 2.417432 9 H 0.968971 1.952656 3.202238 4.450910 5.710347 10 H 2.099985 1.100390 2.145690 2.758185 4.166139 11 H 2.105514 1.098316 2.159903 2.764917 4.178475 12 H 2.571897 2.135399 1.101223 2.149778 2.762301 13 H 4.048845 2.762301 2.149778 1.101223 2.135399 14 H 4.997519 4.166139 2.758185 2.145690 1.100390 15 H 5.005030 4.178475 2.764917 2.159903 1.098316 16 H 6.804381 5.710347 4.450910 3.202238 1.952656 17 H 2.341611 2.537925 1.925269 3.204463 3.726954 18 H 5.066130 3.726954 3.204463 1.925269 2.537925 6 7 8 9 10 6 O 0.000000 7 O 4.147174 0.000000 8 O 2.766461 3.611583 0.000000 9 H 6.804381 3.639156 4.710225 0.000000 10 H 4.997519 2.658174 3.241979 2.339230 0.000000 11 H 5.005030 3.366177 2.518640 2.348123 1.787247 12 H 4.048845 2.078695 2.622596 3.461922 3.045885 13 H 2.571897 2.622596 2.078695 4.647604 2.540541 14 H 2.099985 3.241979 2.658174 5.872859 4.702032 15 H 2.105514 2.518640 3.366177 5.877683 4.360416 16 H 0.968971 4.710225 3.639156 7.603672 5.872859 17 H 5.066130 0.971239 4.289136 3.216834 2.903519 18 H 2.341611 4.289136 0.971239 5.601617 3.929676 11 12 13 14 15 11 H 0.000000 12 H 2.477376 0.000000 13 H 3.113318 3.058501 0.000000 14 H 4.360416 2.540541 3.045885 0.000000 15 H 4.722908 3.113318 2.477376 1.787247 0.000000 16 H 5.877683 4.647604 3.461922 2.339230 2.348123 17 H 3.540842 2.279465 3.507061 3.929676 3.381360 18 H 3.381360 3.507061 2.279465 2.903519 3.540842 16 17 18 16 H 0.000000 17 H 5.601617 0.000000 18 H 3.216834 5.063245 0.000000 Framework group CI[X(C4H10O4)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.693652 -1.381854 -0.003579 2 6 0 1.263240 -1.469934 -0.005273 3 6 0 0.759745 -0.036003 0.000937 4 6 0 -0.759745 0.036003 -0.000937 5 6 0 -1.263240 1.469934 0.005273 6 8 0 -2.693652 1.381854 0.003579 7 8 0 1.217227 0.642735 1.168817 8 8 0 -1.217227 -0.642735 -1.168817 9 1 0 3.036121 -2.288196 0.009194 10 1 0 0.893354 -1.981495 0.896031 11 1 0 0.886825 -1.998978 -0.891119 12 1 0 1.144851 0.464905 -0.900992 13 1 0 -1.144851 -0.464905 0.900992 14 1 0 -0.893354 1.981495 -0.896031 15 1 0 -0.886825 1.998978 0.891119 16 1 0 -3.036121 2.288196 -0.009194 17 1 0 2.186694 0.608276 1.121375 18 1 0 -2.186694 -0.608276 -1.121375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2324580 1.0861124 0.9078392 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.6980866594 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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 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) = -459.288674745 A.U. after 11 cycles Convg = 0.2987D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003732918 RMS 0.001105304 Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.44D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.01303 0.01321 Eigenvalues --- 0.01389 0.01390 0.04305 0.04306 0.04824 Eigenvalues --- 0.05064 0.05498 0.05530 0.05939 0.05967 Eigenvalues --- 0.07197 0.07229 0.10775 0.11524 0.13433 Eigenvalues --- 0.13438 0.15435 0.16000 0.16000 0.16032 Eigenvalues --- 0.16556 0.16976 0.19432 0.19704 0.21972 Eigenvalues --- 0.23047 0.27621 0.27973 0.30354 0.34230 Eigenvalues --- 0.34315 0.34472 0.34508 0.34617 0.34846 Eigenvalues --- 0.41256 0.41269 0.42038 0.42189 0.51000 Eigenvalues --- 0.51276 0.51357 0.514491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.00128 -0.00128 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.04573891 RMS(Int)= 0.00184160 Iteration 2 RMS(Cart)= 0.00199581 RMS(Int)= 0.00001290 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00001256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70821 -0.00063 0.00002 -0.00047 -0.00045 2.70776 R2 1.83109 -0.00054 -0.00003 -0.00214 -0.00216 1.82893 R3 2.87195 0.00213 -0.00006 0.00494 0.00488 2.87683 R4 2.07944 0.00036 0.00002 0.00182 0.00184 2.08127 R5 2.07552 -0.00096 0.00002 -0.00211 -0.00209 2.07343 R6 2.87465 0.00373 -0.00008 0.01039 0.01032 2.88496 R7 2.69504 -0.00031 -0.00000 -0.00094 -0.00095 2.69410 R8 2.08101 0.00060 0.00002 0.00245 0.00246 2.08347 R9 2.87195 0.00213 -0.00006 0.00494 0.00488 2.87683 R10 2.69504 -0.00031 -0.00000 -0.00094 -0.00095 2.69410 R11 2.08101 0.00060 0.00002 0.00245 0.00246 2.08347 R12 2.70821 -0.00063 0.00002 -0.00047 -0.00045 2.70776 R13 2.07944 0.00036 0.00002 0.00182 0.00184 2.08127 R14 2.07552 -0.00096 0.00002 -0.00211 -0.00209 2.07343 R15 1.83109 -0.00054 -0.00003 -0.00214 -0.00216 1.82893 R16 1.83538 -0.00016 -0.00002 -0.00125 -0.00127 1.83410 R17 1.83538 -0.00016 -0.00002 -0.00125 -0.00127 1.83410 A1 1.87056 0.00347 0.00005 0.02396 0.02401 1.89458 A2 1.84697 0.00003 -0.00011 -0.00558 -0.00570 1.84127 A3 1.94240 -0.00061 0.00006 -0.00568 -0.00564 1.93676 A4 1.95264 0.00004 0.00009 0.00461 0.00471 1.95735 A5 1.90067 0.00030 -0.00003 0.00049 0.00043 1.90110 A6 1.92222 0.00005 -0.00001 0.00173 0.00172 1.92393 A7 1.89810 0.00019 0.00001 0.00415 0.00416 1.90226 A8 1.95582 0.00272 -0.00002 0.01223 0.01222 1.96804 A9 1.92422 -0.00133 0.00003 -0.00567 -0.00564 1.91859 A10 1.88596 -0.00105 -0.00001 -0.01011 -0.01010 1.87585 A11 1.87434 -0.00071 -0.00006 -0.00378 -0.00382 1.87052 A12 1.90369 -0.00074 0.00001 -0.00347 -0.00343 1.90026 A13 1.91989 0.00115 0.00005 0.01120 0.01123 1.93111 A14 1.95582 0.00272 -0.00002 0.01223 0.01222 1.96804 A15 1.87434 -0.00071 -0.00006 -0.00378 -0.00382 1.87052 A16 1.90369 -0.00074 0.00001 -0.00347 -0.00343 1.90026 A17 1.92422 -0.00133 0.00003 -0.00567 -0.00564 1.91859 A18 1.88596 -0.00105 -0.00001 -0.01011 -0.01010 1.87585 A19 1.91989 0.00115 0.00005 0.01120 0.01123 1.93111 A20 1.84697 0.00003 -0.00011 -0.00558 -0.00570 1.84127 A21 1.90067 0.00030 -0.00003 0.00049 0.00043 1.90110 A22 1.92222 0.00005 -0.00001 0.00173 0.00172 1.92393 A23 1.94240 -0.00061 0.00006 -0.00568 -0.00564 1.93676 A24 1.95264 0.00004 0.00009 0.00461 0.00471 1.95735 A25 1.89810 0.00019 0.00001 0.00415 0.00416 1.90226 A26 1.87056 0.00347 0.00005 0.02396 0.02401 1.89458 A27 1.83725 0.00103 -0.00002 0.00577 0.00576 1.84300 A28 1.83725 0.00103 -0.00002 0.00577 0.00576 1.84300 D1 3.12358 -0.00031 -0.00002 -0.02369 -0.02369 3.09989 D2 1.06146 -0.00036 0.00005 -0.01796 -0.01792 1.04354 D3 -1.06594 -0.00020 -0.00005 -0.02252 -0.02257 -1.08852 D4 3.14100 0.00037 0.00004 0.05843 0.05846 -3.08373 D5 -1.05556 0.00035 -0.00003 0.05784 0.05780 -0.99776 D6 1.04316 0.00031 0.00005 0.06190 0.06196 1.10512 D7 -1.05246 -0.00018 0.00002 0.04889 0.04891 -1.00355 D8 1.03417 -0.00020 -0.00004 0.04830 0.04825 1.08242 D9 3.13289 -0.00024 0.00003 0.05236 0.05241 -3.09788 D10 1.02752 0.00027 0.00000 0.05529 0.05529 1.08281 D11 3.11415 0.00025 -0.00006 0.05470 0.05462 -3.11441 D12 -1.07032 0.00021 0.00001 0.05876 0.05879 -1.01152 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.02596 -0.00046 -0.00002 -0.00205 -0.00207 -1.02803 D15 1.05411 0.00009 0.00002 0.00724 0.00725 1.06137 D16 1.02596 0.00046 0.00002 0.00205 0.00207 1.02803 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -1.06152 0.00055 0.00004 0.00929 0.00933 -1.05220 D19 -1.05411 -0.00009 -0.00002 -0.00724 -0.00725 -1.06137 D20 1.06152 -0.00055 -0.00004 -0.00929 -0.00933 1.05220 D21 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D22 1.04342 -0.00275 -0.00001 -0.12848 -0.12852 0.91490 D23 -3.10440 -0.00068 -0.00006 -0.11932 -0.11937 3.05941 D24 -1.03475 -0.00135 -0.00005 -0.11948 -0.11951 -1.15426 D25 -3.14100 -0.00037 -0.00004 -0.05843 -0.05846 3.08373 D26 1.05246 0.00018 -0.00002 -0.04889 -0.04891 1.00355 D27 -1.02752 -0.00027 -0.00000 -0.05529 -0.05529 -1.08281 D28 1.05556 -0.00035 0.00003 -0.05784 -0.05780 0.99776 D29 -1.03417 0.00020 0.00004 -0.04830 -0.04825 -1.08242 D30 -3.11415 -0.00025 0.00006 -0.05470 -0.05462 3.11441 D31 -1.04316 -0.00031 -0.00005 -0.06190 -0.06196 -1.10512 D32 -3.13289 0.00024 -0.00003 -0.05236 -0.05241 3.09788 D33 1.07032 -0.00021 -0.00001 -0.05876 -0.05879 1.01152 D34 3.10440 0.00068 0.00006 0.11932 0.11937 -3.05941 D35 -1.04342 0.00275 0.00001 0.12848 0.12852 -0.91490 D36 1.03475 0.00135 0.00005 0.11948 0.11951 1.15426 D37 -3.12358 0.00031 0.00002 0.02369 0.02369 -3.09989 D38 -1.06146 0.00036 -0.00005 0.01796 0.01792 -1.04354 D39 1.06594 0.00020 0.00005 0.02252 0.02257 1.08852 Item Value Threshold Converged? Maximum Force 0.003733 0.002500 NO RMS Force 0.001105 0.001667 YES Maximum Displacement 0.173758 0.010000 NO RMS Displacement 0.044990 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.432884 0.000000 3 C 2.352950 1.522354 0.000000 4 C 3.741495 2.539006 1.526656 0.000000 5 C 4.890341 3.898403 2.539006 1.522354 0.000000 6 O 6.061324 4.890341 3.741495 2.352950 1.432884 7 O 2.722775 2.414427 1.425655 2.376640 2.878348 8 O 4.179939 2.878348 2.376640 1.425655 2.414427 9 H 0.967827 1.967806 3.208691 4.476401 5.735420 10 H 2.096576 1.101363 2.148990 2.755539 4.175115 11 H 2.107707 1.097210 2.162588 2.809808 4.219167 12 H 2.590306 2.131046 1.102527 2.152992 2.782628 13 H 4.042986 2.782628 2.152992 1.102527 2.131046 14 H 5.002000 4.175115 2.755539 2.148990 1.101363 15 H 5.033275 4.219167 2.809808 2.162588 1.097210 16 H 6.826541 5.735420 4.476401 3.208691 1.967806 17 H 2.240247 2.480792 1.928346 3.207422 3.779574 18 H 5.117797 3.779574 3.207422 1.928346 2.480792 6 7 8 9 10 6 O 0.000000 7 O 4.179939 0.000000 8 O 2.722775 3.609868 0.000000 9 H 6.826541 3.598589 4.768045 0.000000 10 H 5.002000 2.677099 3.224054 2.346881 0.000000 11 H 5.033275 3.363941 2.570202 2.377252 1.789796 12 H 4.042986 2.087204 2.616248 3.483039 3.044282 13 H 2.590306 2.616248 2.087204 4.660747 2.542393 14 H 2.096576 3.224054 2.677099 5.891222 4.700173 15 H 2.107707 2.570202 3.363941 5.909625 4.387358 16 H 0.967827 4.768045 3.598589 7.637870 5.891222 17 H 5.117797 0.970565 4.291190 3.099183 2.847063 18 H 2.240247 4.291190 0.970565 5.692480 3.972503 11 12 13 14 15 11 H 0.000000 12 H 2.450113 0.000000 13 H 3.176321 3.061242 0.000000 14 H 4.387358 2.542393 3.044282 0.000000 15 H 4.776289 3.176321 2.450113 1.789796 0.000000 16 H 5.909625 4.660747 3.483039 2.346881 2.377252 17 H 3.487850 2.337702 3.472964 3.972503 3.475932 18 H 3.475932 3.472964 2.337702 2.847063 3.487850 16 17 18 16 H 0.000000 17 H 5.692480 0.000000 18 H 3.099183 5.067688 0.000000 Framework group CI[X(C4H10O4)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.702102 -1.372255 0.021671 2 6 0 1.273557 -1.475475 -0.020289 3 6 0 0.761943 -0.041665 -0.019394 4 6 0 -0.761943 0.041665 0.019394 5 6 0 -1.273557 1.475475 0.020289 6 8 0 -2.702102 1.372255 -0.021671 7 8 0 1.250574 0.647871 1.128767 8 8 0 -1.250574 -0.647871 -1.128767 9 1 0 3.074291 -2.264793 0.060924 10 1 0 0.889343 -1.992397 0.873115 11 1 0 0.923084 -2.002869 -0.916332 12 1 0 1.122046 0.438996 -0.943978 13 1 0 -1.122046 -0.438996 0.943978 14 1 0 -0.889343 1.992397 -0.873115 15 1 0 -0.923084 2.002869 0.916332 16 1 0 -3.074291 2.264793 -0.060924 17 1 0 2.212163 0.516327 1.122544 18 1 0 -2.212163 -0.516327 -1.122544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3122048 1.0774694 0.9031806 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5908908634 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) 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 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) = -459.289929726 A.U. after 11 cycles Convg = 0.2234D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001707509 RMS 0.000617489 Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 3.88D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00241 0.00538 0.01321 Eigenvalues --- 0.01390 0.01390 0.04266 0.04294 0.04827 Eigenvalues --- 0.05043 0.05531 0.05717 0.05940 0.05952 Eigenvalues --- 0.07235 0.07374 0.10749 0.11697 0.13394 Eigenvalues --- 0.13410 0.15818 0.16000 0.16000 0.16675 Eigenvalues --- 0.17006 0.17417 0.19684 0.21828 0.21975 Eigenvalues --- 0.23059 0.27973 0.28512 0.30614 0.34256 Eigenvalues --- 0.34315 0.34508 0.34573 0.34617 0.34794 Eigenvalues --- 0.41269 0.41577 0.42038 0.42797 0.51276 Eigenvalues --- 0.51301 0.51449 0.519791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.65968 -0.63955 -0.02013 Cosine: 0.993 > 0.500 Length: 1.000 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.05020391 RMS(Int)= 0.00508819 Iteration 2 RMS(Cart)= 0.00525232 RMS(Int)= 0.00004177 Iteration 3 RMS(Cart)= 0.00003935 RMS(Int)= 0.00001981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001981 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70776 -0.00137 0.00010 -0.00449 -0.00440 2.70336 R2 1.82893 0.00017 -0.00183 -0.00007 -0.00190 1.82703 R3 2.87683 0.00125 0.00221 0.00481 0.00702 2.88386 R4 2.08127 -0.00027 0.00151 -0.00084 0.00067 2.08194 R5 2.07343 -0.00037 -0.00113 -0.00104 -0.00217 2.07125 R6 2.88496 -0.00087 0.00557 -0.00860 -0.00303 2.88193 R7 2.69410 -0.00171 -0.00070 -0.00678 -0.00748 2.68662 R8 2.08347 0.00013 0.00189 0.00089 0.00278 2.08625 R9 2.87683 0.00125 0.00221 0.00481 0.00702 2.88386 R10 2.69410 -0.00171 -0.00070 -0.00678 -0.00748 2.68662 R11 2.08347 0.00013 0.00189 0.00089 0.00278 2.08625 R12 2.70776 -0.00137 0.00010 -0.00449 -0.00440 2.70336 R13 2.08127 -0.00027 0.00151 -0.00084 0.00067 2.08194 R14 2.07343 -0.00037 -0.00113 -0.00104 -0.00217 2.07125 R15 1.82893 0.00017 -0.00183 -0.00007 -0.00190 1.82703 R16 1.83410 0.00108 -0.00119 0.00284 0.00165 1.83575 R17 1.83410 0.00108 -0.00119 0.00284 0.00165 1.83575 A1 1.89458 -0.00060 0.01668 -0.00659 0.01009 1.90467 A2 1.84127 -0.00030 -0.00556 -0.00590 -0.01148 1.82979 A3 1.93676 -0.00010 -0.00280 0.00199 -0.00084 1.93592 A4 1.95735 -0.00033 0.00460 -0.00711 -0.00255 1.95480 A5 1.90110 0.00073 -0.00021 0.01073 0.01049 1.91159 A6 1.92393 0.00025 0.00092 0.00122 0.00212 1.92605 A7 1.90226 -0.00021 0.00286 -0.00045 0.00233 1.90459 A8 1.96804 -0.00062 0.00770 -0.00756 0.00014 1.96818 A9 1.91859 -0.00001 -0.00325 0.00083 -0.00244 1.91615 A10 1.87585 0.00054 -0.00680 0.00941 0.00261 1.87847 A11 1.87052 0.00040 -0.00339 0.00009 -0.00329 1.86723 A12 1.90026 -0.00013 -0.00217 -0.00258 -0.00471 1.89554 A13 1.93111 -0.00019 0.00826 -0.00033 0.00791 1.93903 A14 1.96804 -0.00062 0.00770 -0.00756 0.00014 1.96818 A15 1.87052 0.00040 -0.00339 0.00009 -0.00329 1.86723 A16 1.90026 -0.00013 -0.00217 -0.00258 -0.00471 1.89554 A17 1.91859 -0.00001 -0.00325 0.00083 -0.00244 1.91615 A18 1.87585 0.00054 -0.00680 0.00941 0.00261 1.87847 A19 1.93111 -0.00019 0.00826 -0.00033 0.00791 1.93903 A20 1.84127 -0.00030 -0.00556 -0.00590 -0.01148 1.82979 A21 1.90110 0.00073 -0.00021 0.01073 0.01049 1.91159 A22 1.92393 0.00025 0.00092 0.00122 0.00212 1.92605 A23 1.93676 -0.00010 -0.00280 0.00199 -0.00084 1.93592 A24 1.95735 -0.00033 0.00460 -0.00711 -0.00255 1.95480 A25 1.90226 -0.00021 0.00286 -0.00045 0.00233 1.90459 A26 1.89458 -0.00060 0.01668 -0.00659 0.01009 1.90467 A27 1.84300 -0.00113 0.00354 -0.01256 -0.00902 1.83399 A28 1.84300 -0.00113 0.00354 -0.01256 -0.00902 1.83399 D1 3.09989 -0.00004 -0.01598 -0.02603 -0.04199 3.05790 D2 1.04354 -0.00069 -0.01100 -0.03639 -0.04737 0.99617 D3 -1.08852 -0.00012 -0.01571 -0.03222 -0.04797 -1.13648 D4 -3.08373 -0.00029 0.03917 -0.02738 0.01180 -3.07193 D5 -0.99776 -0.00020 0.03771 -0.03164 0.00606 -0.99170 D6 1.10512 -0.00012 0.04168 -0.02587 0.01583 1.12095 D7 -1.00355 -0.00020 0.03260 -0.02281 0.00978 -0.99376 D8 1.08242 -0.00011 0.03114 -0.02708 0.00405 1.08647 D9 -3.09788 -0.00002 0.03511 -0.02130 0.01381 -3.08407 D10 1.08281 0.00015 0.03651 -0.01599 0.02052 1.10333 D11 -3.11441 0.00024 0.03504 -0.02025 0.01479 -3.09962 D12 -1.01152 0.00032 0.03901 -0.01448 0.02455 -0.98697 D13 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 -1.02803 -0.00012 -0.00162 -0.00355 -0.00516 -1.03319 D15 1.06137 -0.00020 0.00512 -0.00532 -0.00020 1.06117 D16 1.02803 0.00012 0.00162 0.00355 0.00516 1.03319 D17 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D18 -1.05220 -0.00008 0.00673 -0.00177 0.00496 -1.04723 D19 -1.06137 0.00020 -0.00512 0.00532 0.00020 -1.06117 D20 1.05220 0.00008 -0.00673 0.00177 -0.00496 1.04723 D21 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D22 0.91490 -0.00071 -0.08495 -0.11490 -0.19986 0.71504 D23 3.05941 -0.00122 -0.07964 -0.12359 -0.20321 2.85620 D24 -1.15426 -0.00125 -0.07962 -0.12683 -0.20647 -1.36072 D25 3.08373 0.00029 -0.03917 0.02738 -0.01180 3.07193 D26 1.00355 0.00020 -0.03260 0.02281 -0.00978 0.99376 D27 -1.08281 -0.00015 -0.03651 0.01599 -0.02052 -1.10333 D28 0.99776 0.00020 -0.03771 0.03164 -0.00606 0.99170 D29 -1.08242 0.00011 -0.03114 0.02708 -0.00405 -1.08647 D30 3.11441 -0.00024 -0.03504 0.02025 -0.01479 3.09962 D31 -1.10512 0.00012 -0.04168 0.02587 -0.01583 -1.12095 D32 3.09788 0.00002 -0.03511 0.02130 -0.01381 3.08407 D33 1.01152 -0.00032 -0.03901 0.01448 -0.02455 0.98697 D34 -3.05941 0.00122 0.07964 0.12359 0.20321 -2.85620 D35 -0.91490 0.00071 0.08495 0.11490 0.19986 -0.71504 D36 1.15426 0.00125 0.07962 0.12683 0.20647 1.36072 D37 -3.09989 0.00004 0.01598 0.02603 0.04199 -3.05790 D38 -1.04354 0.00069 0.01100 0.03639 0.04737 -0.99617 D39 1.08852 0.00012 0.01571 0.03222 0.04797 1.13648 Item Value Threshold Converged? Maximum Force 0.001708 0.002500 YES RMS Force 0.000617 0.001667 YES Maximum Displacement 0.249781 0.010000 NO RMS Displacement 0.049913 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.430558 0.000000 3 C 2.343847 1.526071 0.000000 4 C 3.732696 2.540884 1.525053 0.000000 5 C 4.882555 3.904380 2.540884 1.526071 0.000000 6 O 6.043797 4.882555 3.732696 2.343847 1.430558 7 O 2.704010 2.412275 1.421697 2.369327 2.876640 8 O 4.174219 2.876640 2.369327 1.421697 2.412275 9 H 0.966821 1.971733 3.204376 4.475725 5.733377 10 H 2.094227 1.101716 2.160224 2.763205 4.188949 11 H 2.103019 1.096061 2.166531 2.822897 4.233256 12 H 2.590854 2.137320 1.103995 2.149185 2.780084 13 H 4.028167 2.780084 2.149185 1.103995 2.137320 14 H 5.001693 4.188949 2.763205 2.160224 1.101716 15 H 5.033961 4.233256 2.822897 2.166531 1.096061 16 H 6.816615 5.733377 4.475725 3.204376 1.971733 17 H 2.151526 2.389244 1.919250 3.182245 3.815877 18 H 5.126596 3.815877 3.182245 1.919250 2.389244 6 7 8 9 10 6 O 0.000000 7 O 4.174219 0.000000 8 O 2.704010 3.597788 0.000000 9 H 6.816615 3.568337 4.782912 0.000000 10 H 5.001693 2.686570 3.223873 2.335480 0.000000 11 H 5.033961 3.361249 2.583361 2.396439 1.790636 12 H 4.028167 2.090451 2.603260 3.493896 3.055068 13 H 2.590854 2.603260 2.090451 4.648101 2.545672 14 H 2.094227 3.223873 2.686570 5.900996 4.719953 15 H 2.103019 2.583361 3.361249 5.907117 4.408209 16 H 0.966821 4.782912 3.568337 7.633773 5.900996 17 H 5.126596 0.971436 4.263292 2.968298 2.710676 18 H 2.151526 4.263292 0.971436 5.742278 4.054446 11 12 13 14 15 11 H 0.000000 12 H 2.448686 0.000000 13 H 3.190385 3.057747 0.000000 14 H 4.408209 2.545672 3.055068 0.000000 15 H 4.795771 3.190385 2.448686 1.790636 0.000000 16 H 5.907117 4.648101 3.493896 2.335480 2.396439 17 H 3.416449 2.414586 3.389985 4.054446 3.531982 18 H 3.531982 3.389985 2.414586 2.710676 3.416449 16 17 18 16 H 0.000000 17 H 5.742278 0.000000 18 H 2.968298 5.029376 0.000000 Framework group CI[X(C4H10O4)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.703190 -1.350790 0.001762 2 6 0 1.278245 -1.475366 -0.020776 3 6 0 0.760615 -0.039849 -0.036385 4 6 0 -0.760615 0.039849 0.036385 5 6 0 -1.278245 1.475366 0.020776 6 8 0 -2.703190 1.350790 -0.001762 7 8 0 1.267775 0.666902 1.088121 8 8 0 -1.267775 -0.666902 -1.088121 9 1 0 3.096720 -2.229583 0.088937 10 1 0 0.913860 -1.988387 0.883554 11 1 0 0.927354 -2.016822 -0.906806 12 1 0 1.092930 0.425134 -0.980928 13 1 0 -1.092930 -0.425134 0.980928 14 1 0 -0.913860 1.988387 -0.883554 15 1 0 -0.927354 2.016822 0.906806 16 1 0 -3.096720 2.229583 -0.088937 17 1 0 2.193734 0.384149 1.167741 18 1 0 -2.193734 -0.384149 -1.167741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3589145 1.0795513 0.9067840 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4122762132 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) 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 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) = -459.290405385 A.U. after 11 cycles Convg = 0.2994D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002313371 RMS 0.000918783 Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.38D-01 RLast= 5.16D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00203 0.00230 0.00230 0.00758 0.01321 Eigenvalues --- 0.01390 0.01443 0.04286 0.04327 0.04847 Eigenvalues --- 0.05186 0.05601 0.05847 0.05885 0.06014 Eigenvalues --- 0.07217 0.07407 0.10726 0.11710 0.13360 Eigenvalues --- 0.13361 0.16000 0.16000 0.16016 0.16644 Eigenvalues --- 0.17144 0.17349 0.19650 0.21962 0.22805 Eigenvalues --- 0.23625 0.27973 0.28454 0.30618 0.34315 Eigenvalues --- 0.34330 0.34508 0.34594 0.34617 0.34805 Eigenvalues --- 0.41269 0.41612 0.42038 0.43230 0.51276 Eigenvalues --- 0.51328 0.51449 0.518031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.62756 0.59207 -0.26124 0.04161 Cosine: 0.920 > 0.500 Length: 0.998 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.04077190 RMS(Int)= 0.00068042 Iteration 2 RMS(Cart)= 0.00098322 RMS(Int)= 0.00004063 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00004063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70336 0.00090 0.00073 -0.00007 0.00066 2.70402 R2 1.82703 0.00122 0.00107 0.00067 0.00174 1.82877 R3 2.88386 -0.00037 0.00054 -0.00074 -0.00021 2.88365 R4 2.08194 -0.00057 -0.00045 -0.00087 -0.00132 2.08062 R5 2.07125 0.00024 -0.00017 0.00050 0.00033 2.07159 R6 2.88193 0.00103 0.00595 -0.00486 0.00109 2.88302 R7 2.68662 0.00099 0.00273 -0.00202 0.00071 2.68733 R8 2.08625 -0.00073 -0.00103 -0.00039 -0.00143 2.08482 R9 2.88386 -0.00037 0.00054 -0.00074 -0.00021 2.88365 R10 2.68662 0.00099 0.00273 -0.00202 0.00071 2.68733 R11 2.08625 -0.00073 -0.00103 -0.00039 -0.00143 2.08482 R12 2.70336 0.00090 0.00073 -0.00007 0.00066 2.70402 R13 2.08194 -0.00057 -0.00045 -0.00087 -0.00132 2.08062 R14 2.07125 0.00024 -0.00017 0.00050 0.00033 2.07159 R15 1.82703 0.00122 0.00107 0.00067 0.00174 1.82877 R16 1.83575 0.00151 -0.00016 0.00256 0.00240 1.83815 R17 1.83575 0.00151 -0.00016 0.00256 0.00240 1.83815 A1 1.90467 -0.00177 -0.00022 -0.00875 -0.00897 1.89570 A2 1.82979 0.00214 0.00675 -0.00003 0.00673 1.83652 A3 1.93592 -0.00072 -0.00282 0.00045 -0.00225 1.93367 A4 1.95480 -0.00046 -0.00111 0.00179 0.00074 1.95554 A5 1.91159 -0.00079 -0.00278 -0.00013 -0.00292 1.90867 A6 1.92605 -0.00025 0.00003 0.00041 0.00039 1.92644 A7 1.90459 0.00010 -0.00020 -0.00239 -0.00251 1.90208 A8 1.96818 -0.00231 0.00338 -0.01080 -0.00740 1.96078 A9 1.91615 0.00008 -0.00130 0.00287 0.00163 1.91778 A10 1.87847 0.00095 -0.00292 0.00616 0.00327 1.88174 A11 1.86723 0.00219 0.00219 0.00736 0.00956 1.87680 A12 1.89554 0.00028 0.00080 -0.00062 0.00018 1.89572 A13 1.93903 -0.00125 -0.00225 -0.00536 -0.00760 1.93142 A14 1.96818 -0.00231 0.00338 -0.01080 -0.00740 1.96078 A15 1.86723 0.00219 0.00219 0.00736 0.00956 1.87680 A16 1.89554 0.00028 0.00080 -0.00062 0.00018 1.89572 A17 1.91615 0.00008 -0.00130 0.00287 0.00163 1.91778 A18 1.87847 0.00095 -0.00292 0.00616 0.00327 1.88174 A19 1.93903 -0.00125 -0.00225 -0.00536 -0.00760 1.93142 A20 1.82979 0.00214 0.00675 -0.00003 0.00673 1.83652 A21 1.91159 -0.00079 -0.00278 -0.00013 -0.00292 1.90867 A22 1.92605 -0.00025 0.00003 0.00041 0.00039 1.92644 A23 1.93592 -0.00072 -0.00282 0.00045 -0.00225 1.93367 A24 1.95480 -0.00046 -0.00111 0.00179 0.00074 1.95554 A25 1.90459 0.00010 -0.00020 -0.00239 -0.00251 1.90208 A26 1.90467 -0.00177 -0.00022 -0.00875 -0.00897 1.89570 A27 1.83399 0.00051 0.00515 -0.00503 0.00013 1.83411 A28 1.83399 0.00051 0.00515 -0.00503 0.00013 1.83411 D1 3.05790 -0.00057 0.01115 -0.02995 -0.01882 3.03907 D2 0.99617 -0.00051 0.01201 -0.03000 -0.01809 0.97808 D3 -1.13648 0.00020 0.01461 -0.02851 -0.01378 -1.15026 D4 -3.07193 -0.00012 0.00719 0.05438 0.06158 -3.01035 D5 -0.99170 0.00120 0.01129 0.05865 0.06996 -0.92174 D6 1.12095 0.00030 0.00605 0.05760 0.06368 1.18462 D7 -0.99376 -0.00018 0.00641 0.05483 0.06120 -0.93257 D8 1.08647 0.00114 0.01051 0.05910 0.06957 1.15604 D9 -3.08407 0.00025 0.00527 0.05805 0.06329 -3.02078 D10 1.10333 -0.00071 0.00443 0.05205 0.05649 1.15982 D11 -3.09962 0.00061 0.00854 0.05632 0.06487 -3.03476 D12 -0.98697 -0.00028 0.00330 0.05527 0.05859 -0.92839 D13 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D14 -1.03319 0.00016 0.00198 0.00196 0.00391 -1.02928 D15 1.06117 0.00007 0.00098 -0.00058 0.00038 1.06155 D16 1.03319 -0.00016 -0.00198 -0.00196 -0.00391 1.02928 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -1.04723 -0.00010 -0.00100 -0.00255 -0.00353 -1.05077 D19 -1.06117 -0.00007 -0.00098 0.00058 -0.00038 -1.06155 D20 1.04723 0.00010 0.00100 0.00255 0.00353 1.05077 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.71504 0.00108 0.04657 -0.03676 0.00976 0.72480 D23 2.85620 -0.00033 0.05130 -0.04361 0.00770 2.86390 D24 -1.36072 0.00064 0.05227 -0.04290 0.00941 -1.35131 D25 3.07193 0.00012 -0.00719 -0.05438 -0.06158 3.01035 D26 0.99376 0.00018 -0.00641 -0.05483 -0.06120 0.93257 D27 -1.10333 0.00071 -0.00443 -0.05205 -0.05649 -1.15982 D28 0.99170 -0.00120 -0.01129 -0.05865 -0.06996 0.92174 D29 -1.08647 -0.00114 -0.01051 -0.05910 -0.06957 -1.15604 D30 3.09962 -0.00061 -0.00854 -0.05632 -0.06487 3.03476 D31 -1.12095 -0.00030 -0.00605 -0.05760 -0.06368 -1.18462 D32 3.08407 -0.00025 -0.00527 -0.05805 -0.06329 3.02078 D33 0.98697 0.00028 -0.00330 -0.05527 -0.05859 0.92839 D34 -2.85620 0.00033 -0.05130 0.04361 -0.00770 -2.86390 D35 -0.71504 -0.00108 -0.04657 0.03676 -0.00976 -0.72480 D36 1.36072 -0.00064 -0.05227 0.04290 -0.00941 1.35131 D37 -3.05790 0.00057 -0.01115 0.02995 0.01882 -3.03907 D38 -0.99617 0.00051 -0.01201 0.03000 0.01809 -0.97808 D39 1.13648 -0.00020 -0.01461 0.02851 0.01378 1.15026 Item Value Threshold Converged? Maximum Force 0.002313 0.002500 YES RMS Force 0.000919 0.001667 YES Maximum Displacement 0.107170 0.010000 NO RMS Displacement 0.040829 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.430907 0.000000 3 C 2.350079 1.525962 0.000000 4 C 3.730877 2.535002 1.525630 0.000000 5 C 4.880786 3.896415 2.535002 1.525962 0.000000 6 O 6.046245 4.880786 3.730877 2.350079 1.430907 7 O 2.674401 2.413865 1.422073 2.378441 2.877461 8 O 4.200193 2.877461 2.378441 1.422073 2.413865 9 H 0.967743 1.966744 3.205868 4.463004 5.723212 10 H 2.092413 1.101016 2.157462 2.725643 4.159181 11 H 2.103975 1.096237 2.166849 2.842020 4.242385 12 H 2.632762 2.139125 1.103241 2.149265 2.772701 13 H 4.002475 2.772701 2.149265 1.103241 2.139125 14 H 4.982002 4.159181 2.725643 2.157462 1.101016 15 H 5.045827 4.242385 2.842020 2.166849 1.096237 16 H 6.809863 5.723212 4.463004 3.205868 1.966744 17 H 2.113069 2.395376 1.920557 3.191211 3.815991 18 H 5.149959 3.815991 3.191211 1.920557 2.395376 6 7 8 9 10 6 O 0.000000 7 O 4.200193 0.000000 8 O 2.674401 3.609847 0.000000 9 H 6.809863 3.541531 4.796382 0.000000 10 H 4.982002 2.717763 3.170057 2.320683 0.000000 11 H 5.045827 3.360876 2.613150 2.395960 1.788608 12 H 4.002475 2.084857 2.615641 3.531507 3.051971 13 H 2.632762 2.615641 2.084857 4.607969 2.505630 14 H 2.092413 3.170057 2.717763 5.879341 4.673329 15 H 2.103975 2.613150 3.360876 5.907634 4.396524 16 H 0.967743 4.796382 3.541531 7.620003 5.879341 17 H 5.149959 0.972708 4.275270 2.942240 2.768026 18 H 2.113069 4.275270 0.972708 5.751872 3.995826 11 12 13 14 15 11 H 0.000000 12 H 2.430405 0.000000 13 H 3.220928 3.057027 0.000000 14 H 4.396524 2.505630 3.051971 0.000000 15 H 4.818411 3.220928 2.430405 1.788608 0.000000 16 H 5.907634 4.607969 3.531507 2.320683 2.395960 17 H 3.406792 2.405790 3.404919 3.995826 3.565235 18 H 3.565235 3.404919 2.405790 2.768026 3.406792 16 17 18 16 H 0.000000 17 H 5.751872 0.000000 18 H 2.942240 5.041546 0.000000 Framework group CI[X(C4H10O4)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.703092 -1.352991 0.044512 2 6 0 1.279478 -1.468569 -0.041864 3 6 0 0.760563 -0.033560 -0.047997 4 6 0 -0.760563 0.033560 0.047997 5 6 0 -1.279478 1.468569 0.041864 6 8 0 -2.703092 1.352991 -0.044512 7 8 0 1.291720 0.677505 1.063107 8 8 0 -1.291720 -0.677505 -1.063107 9 1 0 3.079373 -2.238830 0.145649 10 1 0 0.876487 -1.998645 0.834979 11 1 0 0.963657 -1.992560 -0.951494 12 1 0 1.074639 0.434899 -0.996176 13 1 0 -1.074639 -0.434899 0.996176 14 1 0 -0.876487 1.998645 -0.834979 15 1 0 -0.963657 1.992560 0.951494 16 1 0 -3.079373 2.238830 -0.145649 17 1 0 2.223328 0.403065 1.117429 18 1 0 -2.223328 -0.403065 -1.117429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3843790 1.0790509 0.9047049 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4612159405 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) 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 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) = -459.290635727 A.U. after 11 cycles Convg = 0.2080D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001400899 RMS 0.000382049 Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.37D-01 RLast= 2.75D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00329 0.00786 0.01321 Eigenvalues --- 0.01372 0.01390 0.04311 0.04353 0.04833 Eigenvalues --- 0.05218 0.05552 0.05895 0.05922 0.06087 Eigenvalues --- 0.07182 0.07583 0.10760 0.11755 0.13392 Eigenvalues --- 0.13394 0.16000 0.16000 0.16018 0.16610 Eigenvalues --- 0.17208 0.17341 0.19020 0.19699 0.21966 Eigenvalues --- 0.23365 0.27973 0.28609 0.30710 0.34277 Eigenvalues --- 0.34315 0.34508 0.34509 0.34617 0.34803 Eigenvalues --- 0.41269 0.41832 0.42038 0.43334 0.51017 Eigenvalues --- 0.51276 0.51331 0.514491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.78100 0.23728 -0.20668 0.14372 0.04468 Cosine: 0.804 > 0.500 Length: 1.311 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01535631 RMS(Int)= 0.00015915 Iteration 2 RMS(Cart)= 0.00015042 RMS(Int)= 0.00003938 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70402 0.00090 -0.00101 0.00338 0.00237 2.70640 R2 1.82877 0.00028 0.00089 0.00010 0.00099 1.82976 R3 2.88365 0.00067 0.00149 -0.00015 0.00134 2.88499 R4 2.08062 -0.00011 -0.00070 0.00012 -0.00058 2.08004 R5 2.07159 0.00012 -0.00028 0.00072 0.00045 2.07203 R6 2.88302 0.00001 0.00051 0.00104 0.00155 2.88457 R7 2.68733 -0.00028 0.00005 0.00039 0.00043 2.68776 R8 2.08482 -0.00011 -0.00068 -0.00009 -0.00078 2.08405 R9 2.88365 0.00067 0.00149 -0.00015 0.00134 2.88499 R10 2.68733 -0.00028 0.00005 0.00039 0.00043 2.68776 R11 2.08482 -0.00011 -0.00068 -0.00009 -0.00078 2.08405 R12 2.70402 0.00090 -0.00101 0.00338 0.00237 2.70640 R13 2.08062 -0.00011 -0.00070 0.00012 -0.00058 2.08004 R14 2.07159 0.00012 -0.00028 0.00072 0.00045 2.07203 R15 1.82877 0.00028 0.00089 0.00010 0.00099 1.82976 R16 1.83815 0.00031 0.00053 0.00048 0.00101 1.83916 R17 1.83815 0.00031 0.00053 0.00048 0.00101 1.83916 A1 1.89570 -0.00020 -0.00424 0.00157 -0.00267 1.89303 A2 1.83652 0.00140 0.00339 0.00474 0.00815 1.84467 A3 1.93367 -0.00025 -0.00049 0.00093 0.00057 1.93424 A4 1.95554 -0.00070 -0.00442 0.00173 -0.00263 1.95291 A5 1.90867 -0.00009 0.00186 -0.00303 -0.00118 1.90749 A6 1.92644 -0.00035 0.00011 -0.00225 -0.00220 1.92424 A7 1.90208 0.00003 -0.00045 -0.00208 -0.00246 1.89962 A8 1.96078 -0.00063 0.00013 -0.00473 -0.00459 1.95619 A9 1.91778 0.00026 -0.00038 0.00182 0.00147 1.91925 A10 1.88174 0.00037 0.00153 0.00132 0.00287 1.88460 A11 1.87680 0.00016 0.00050 0.00245 0.00294 1.87974 A12 1.89572 -0.00001 0.00031 -0.00131 -0.00101 1.89471 A13 1.93142 -0.00016 -0.00220 0.00040 -0.00181 1.92962 A14 1.96078 -0.00063 0.00013 -0.00473 -0.00459 1.95619 A15 1.87680 0.00016 0.00050 0.00245 0.00294 1.87974 A16 1.89572 -0.00001 0.00031 -0.00131 -0.00101 1.89471 A17 1.91778 0.00026 -0.00038 0.00182 0.00147 1.91925 A18 1.88174 0.00037 0.00153 0.00132 0.00287 1.88460 A19 1.93142 -0.00016 -0.00220 0.00040 -0.00181 1.92962 A20 1.83652 0.00140 0.00339 0.00474 0.00815 1.84467 A21 1.90867 -0.00009 0.00186 -0.00303 -0.00118 1.90749 A22 1.92644 -0.00035 0.00011 -0.00225 -0.00220 1.92424 A23 1.93367 -0.00025 -0.00049 0.00093 0.00057 1.93424 A24 1.95554 -0.00070 -0.00442 0.00173 -0.00263 1.95291 A25 1.90208 0.00003 -0.00045 -0.00208 -0.00246 1.89962 A26 1.89570 -0.00020 -0.00424 0.00157 -0.00267 1.89303 A27 1.83411 -0.00018 -0.00071 0.00137 0.00066 1.83478 A28 1.83411 -0.00018 -0.00071 0.00137 0.00066 1.83478 D1 3.03907 -0.00008 0.00859 -0.02532 -0.01676 3.02231 D2 0.97808 -0.00065 0.00465 -0.02493 -0.02038 0.95770 D3 -1.15026 -0.00001 0.00822 -0.02413 -0.01578 -1.16604 D4 -3.01035 -0.00041 -0.02564 -0.00482 -0.03046 -3.04081 D5 -0.92174 -0.00045 -0.02518 -0.00357 -0.02874 -0.95048 D6 1.18462 -0.00026 -0.02712 -0.00121 -0.02831 1.15632 D7 -0.93257 0.00002 -0.02318 -0.00264 -0.02586 -0.95843 D8 1.15604 -0.00002 -0.02273 -0.00139 -0.02414 1.13189 D9 -3.02078 0.00017 -0.02466 0.00097 -0.02372 -3.04449 D10 1.15982 -0.00023 -0.02249 -0.00851 -0.03098 1.12884 D11 -3.03476 -0.00026 -0.02203 -0.00725 -0.02926 -3.06402 D12 -0.92839 -0.00007 -0.02397 -0.00489 -0.02884 -0.95722 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -1.02928 0.00004 -0.00001 0.00099 0.00096 -1.02832 D15 1.06155 -0.00006 -0.00219 0.00213 -0.00008 1.06146 D16 1.02928 -0.00004 0.00001 -0.00099 -0.00096 1.02832 D17 3.14159 -0.00000 -0.00000 -0.00000 0.00000 -3.14159 D18 -1.05077 -0.00011 -0.00218 0.00114 -0.00104 -1.05181 D19 -1.06155 0.00006 0.00219 -0.00213 0.00008 -1.06146 D20 1.05077 0.00011 0.00218 -0.00114 0.00104 1.05181 D21 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D22 0.72480 0.00033 0.01881 -0.00711 0.01167 0.73647 D23 2.86390 -0.00019 0.01906 -0.01025 0.00880 2.87270 D24 -1.35131 -0.00020 0.01842 -0.01014 0.00833 -1.34298 D25 3.01035 0.00041 0.02564 0.00482 0.03046 3.04081 D26 0.93257 -0.00002 0.02318 0.00264 0.02586 0.95843 D27 -1.15982 0.00023 0.02249 0.00851 0.03098 -1.12884 D28 0.92174 0.00045 0.02518 0.00357 0.02874 0.95048 D29 -1.15604 0.00002 0.02273 0.00139 0.02414 -1.13189 D30 3.03476 0.00026 0.02203 0.00725 0.02926 3.06402 D31 -1.18462 0.00026 0.02712 0.00121 0.02831 -1.15632 D32 3.02078 -0.00017 0.02466 -0.00097 0.02372 3.04449 D33 0.92839 0.00007 0.02397 0.00489 0.02884 0.95722 D34 -2.86390 0.00019 -0.01906 0.01025 -0.00880 -2.87270 D35 -0.72480 -0.00033 -0.01881 0.00711 -0.01167 -0.73647 D36 1.35131 0.00020 -0.01842 0.01014 -0.00833 1.34298 D37 -3.03907 0.00008 -0.00859 0.02532 0.01676 -3.02231 D38 -0.97808 0.00065 -0.00465 0.02493 0.02038 -0.95770 D39 1.15026 0.00001 -0.00822 0.02413 0.01578 1.16604 Item Value Threshold Converged? Maximum Force 0.001401 0.002500 YES RMS Force 0.000382 0.001667 YES Maximum Displacement 0.043215 0.010000 NO RMS Displacement 0.015344 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.432163 0.000000 3 C 2.358921 1.526673 0.000000 4 C 3.737906 2.532364 1.526449 0.000000 5 C 4.888651 3.893219 2.532364 1.526673 0.000000 6 O 6.061589 4.888651 3.737906 2.358921 1.432163 7 O 2.702520 2.415883 1.422302 2.381853 2.876322 8 O 4.195111 2.876322 2.381853 1.422302 2.415883 9 H 0.968267 1.966452 3.211568 4.464295 5.726318 10 H 2.093670 1.100711 2.156993 2.731798 4.161410 11 H 2.103438 1.096473 2.166059 2.822201 4.227047 12 H 2.630400 2.141588 1.102830 2.148927 2.767900 13 H 4.015162 2.767900 2.148927 1.102830 2.141588 14 H 4.993826 4.161410 2.731798 2.156993 1.100711 15 H 5.043667 4.227047 2.822201 2.166059 1.096473 16 H 6.820041 5.726318 4.464295 3.211568 1.966452 17 H 2.149699 2.402763 1.921591 3.195749 3.813870 18 H 5.146895 3.813870 3.195749 1.921591 2.402763 6 7 8 9 10 6 O 0.000000 7 O 4.195111 0.000000 8 O 2.702520 3.614178 0.000000 9 H 6.820041 3.559952 4.789254 0.000000 10 H 4.993826 2.707623 3.185944 2.313412 0.000000 11 H 5.043667 3.362780 2.591226 2.398981 1.786979 12 H 4.015162 2.083468 2.619046 3.534358 3.053716 13 H 2.630400 2.619046 2.083468 4.610475 2.508831 14 H 2.093670 3.185944 2.707623 5.888762 4.679812 15 H 2.103438 2.591226 3.362780 5.900471 4.387326 16 H 0.968267 4.789254 3.559952 7.626149 5.888762 17 H 5.146895 0.973244 4.280682 2.969672 2.760729 18 H 2.149699 4.280682 0.973244 5.744599 4.008615 11 12 13 14 15 11 H 0.000000 12 H 2.441974 0.000000 13 H 3.193347 3.055846 0.000000 14 H 4.387326 2.508831 3.053716 0.000000 15 H 4.794080 3.193347 2.441974 1.786979 0.000000 16 H 5.900471 4.610475 3.534358 2.313412 2.398981 17 H 3.419175 2.401851 3.411819 4.008615 3.541348 18 H 3.541348 3.411819 2.401851 2.760729 3.419175 16 17 18 16 H 0.000000 17 H 5.744599 0.000000 18 H 2.969672 5.047832 0.000000 Framework group CI[X(C4H10O4)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.708110 -1.360657 0.021643 2 6 0 1.280959 -1.465299 -0.036494 3 6 0 0.761535 -0.029713 -0.041157 4 6 0 -0.761535 0.029713 0.041157 5 6 0 -1.280959 1.465299 0.036494 6 8 0 -2.708110 1.360657 -0.021643 7 8 0 1.282992 0.679041 1.076293 8 8 0 -1.282992 -0.679041 -1.076293 9 1 0 3.076299 -2.248885 0.135782 10 1 0 0.890725 -1.990334 0.848729 11 1 0 0.946055 -1.993008 -0.937391 12 1 0 1.080880 0.444795 -0.984075 13 1 0 -1.080880 -0.444795 0.984075 14 1 0 -0.890725 1.990334 -0.848729 15 1 0 -0.946055 1.993008 0.937391 16 1 0 -3.076299 2.248885 -0.135782 17 1 0 2.217812 0.413944 1.131420 18 1 0 -2.217812 -0.413944 -1.131420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3497843 1.0768641 0.9025852 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9193509342 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) 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 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) = -459.290715505 A.U. after 10 cycles Convg = 0.2386D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000779527 RMS 0.000232784 Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 1.30D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00334 0.00635 0.01080 Eigenvalues --- 0.01321 0.01390 0.04334 0.04421 0.04832 Eigenvalues --- 0.05249 0.05505 0.05898 0.06026 0.06191 Eigenvalues --- 0.07156 0.07656 0.10802 0.11838 0.13420 Eigenvalues --- 0.13431 0.16000 0.16000 0.16039 0.16571 Eigenvalues --- 0.16654 0.17415 0.19715 0.21282 0.21970 Eigenvalues --- 0.24791 0.27973 0.29487 0.33480 0.34315 Eigenvalues --- 0.34348 0.34508 0.34555 0.34617 0.35177 Eigenvalues --- 0.41269 0.41612 0.42038 0.44555 0.51276 Eigenvalues --- 0.51332 0.51449 0.522381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.97341 0.10965 0.01169 -0.17582 0.08352 DIIS coeff's: -0.00244 Cosine: 0.990 > 0.500 Length: 0.939 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00707640 RMS(Int)= 0.00009072 Iteration 2 RMS(Cart)= 0.00008646 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70640 -0.00023 -0.00034 0.00058 0.00024 2.70663 R2 1.82976 -0.00022 0.00006 -0.00004 0.00003 1.82979 R3 2.88499 -0.00069 0.00009 -0.00146 -0.00136 2.88363 R4 2.08004 0.00006 -0.00014 0.00001 -0.00014 2.07990 R5 2.07203 0.00005 0.00001 0.00017 0.00018 2.07221 R6 2.88457 -0.00006 -0.00122 0.00199 0.00077 2.88534 R7 2.68776 -0.00045 -0.00059 -0.00058 -0.00118 2.68658 R8 2.08405 0.00008 -0.00000 -0.00005 -0.00005 2.08400 R9 2.88499 -0.00069 0.00009 -0.00146 -0.00136 2.88363 R10 2.68776 -0.00045 -0.00059 -0.00058 -0.00118 2.68658 R11 2.08405 0.00008 -0.00000 -0.00005 -0.00005 2.08400 R12 2.70640 -0.00023 -0.00034 0.00058 0.00024 2.70663 R13 2.08004 0.00006 -0.00014 0.00001 -0.00014 2.07990 R14 2.07203 0.00005 0.00001 0.00017 0.00018 2.07221 R15 1.82976 -0.00022 0.00006 -0.00004 0.00003 1.82979 R16 1.83916 -0.00028 0.00039 -0.00017 0.00022 1.83939 R17 1.83916 -0.00028 0.00039 -0.00017 0.00022 1.83939 A1 1.89303 -0.00019 -0.00156 -0.00059 -0.00215 1.89088 A2 1.84467 -0.00078 -0.00050 -0.00002 -0.00052 1.84415 A3 1.93424 0.00020 0.00029 -0.00069 -0.00041 1.93383 A4 1.95291 0.00024 -0.00031 0.00003 -0.00029 1.95263 A5 1.90749 0.00013 0.00069 -0.00052 0.00017 1.90766 A6 1.92424 0.00021 0.00013 0.00056 0.00069 1.92493 A7 1.89962 -0.00002 -0.00024 0.00060 0.00035 1.89997 A8 1.95619 0.00022 -0.00151 -0.00003 -0.00154 1.95465 A9 1.91925 -0.00014 0.00038 -0.00165 -0.00127 1.91798 A10 1.88460 -0.00004 0.00125 0.00067 0.00191 1.88651 A11 1.87974 -0.00018 0.00061 -0.00004 0.00056 1.88030 A12 1.89471 0.00003 -0.00012 0.00091 0.00080 1.89552 A13 1.92962 0.00012 -0.00064 0.00017 -0.00047 1.92914 A14 1.95619 0.00022 -0.00151 -0.00003 -0.00154 1.95465 A15 1.87974 -0.00018 0.00061 -0.00004 0.00056 1.88030 A16 1.89471 0.00003 -0.00012 0.00091 0.00080 1.89552 A17 1.91925 -0.00014 0.00038 -0.00165 -0.00127 1.91798 A18 1.88460 -0.00004 0.00125 0.00067 0.00191 1.88651 A19 1.92962 0.00012 -0.00064 0.00017 -0.00047 1.92914 A20 1.84467 -0.00078 -0.00050 -0.00002 -0.00052 1.84415 A21 1.90749 0.00013 0.00069 -0.00052 0.00017 1.90766 A22 1.92424 0.00021 0.00013 0.00056 0.00069 1.92493 A23 1.93424 0.00020 0.00029 -0.00069 -0.00041 1.93383 A24 1.95291 0.00024 -0.00031 0.00003 -0.00029 1.95263 A25 1.89962 -0.00002 -0.00024 0.00060 0.00035 1.89997 A26 1.89303 -0.00019 -0.00156 -0.00059 -0.00215 1.89088 A27 1.83478 -0.00038 -0.00136 -0.00082 -0.00218 1.83260 A28 1.83478 -0.00038 -0.00136 -0.00082 -0.00218 1.83260 D1 3.02231 -0.00025 -0.00322 -0.02415 -0.02737 2.99494 D2 0.95770 -0.00006 -0.00390 -0.02317 -0.02706 0.93064 D3 -1.16604 -0.00035 -0.00354 -0.02347 -0.02702 -1.19306 D4 -3.04081 0.00013 0.00238 -0.00036 0.00201 -3.03879 D5 -0.95048 -0.00005 0.00241 -0.00154 0.00087 -0.94961 D6 1.15632 -0.00001 0.00261 -0.00191 0.00071 1.15703 D7 -0.95843 0.00000 0.00277 -0.00145 0.00133 -0.95711 D8 1.13189 -0.00018 0.00281 -0.00263 0.00018 1.13207 D9 -3.04449 -0.00014 0.00301 -0.00299 0.00002 -3.04447 D10 1.12884 0.00019 0.00298 -0.00069 0.00229 1.13113 D11 -3.06402 0.00001 0.00302 -0.00188 0.00114 -3.06288 D12 -0.95722 0.00005 0.00322 -0.00224 0.00098 -0.95624 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -1.02832 -0.00016 -0.00005 -0.00210 -0.00215 -1.03047 D15 1.06146 -0.00010 -0.00053 -0.00141 -0.00195 1.05952 D16 1.02832 0.00016 0.00005 0.00210 0.00215 1.03047 D17 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D18 -1.05181 0.00006 -0.00048 0.00069 0.00021 -1.05161 D19 -1.06146 0.00010 0.00053 0.00141 0.00195 -1.05952 D20 1.05181 -0.00006 0.00048 -0.00069 -0.00021 1.05161 D21 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D22 0.73647 -0.00005 -0.00804 0.00036 -0.00768 0.72879 D23 2.87270 0.00002 -0.00928 -0.00071 -0.00998 2.86272 D24 -1.34298 0.00001 -0.00941 0.00046 -0.00894 -1.35193 D25 3.04081 -0.00013 -0.00238 0.00036 -0.00201 3.03879 D26 0.95843 -0.00000 -0.00277 0.00145 -0.00133 0.95711 D27 -1.12884 -0.00019 -0.00298 0.00069 -0.00229 -1.13113 D28 0.95048 0.00005 -0.00241 0.00154 -0.00087 0.94961 D29 -1.13189 0.00018 -0.00281 0.00263 -0.00018 -1.13207 D30 3.06402 -0.00001 -0.00302 0.00188 -0.00114 3.06288 D31 -1.15632 0.00001 -0.00261 0.00191 -0.00071 -1.15703 D32 3.04449 0.00014 -0.00301 0.00299 -0.00002 3.04447 D33 0.95722 -0.00005 -0.00322 0.00224 -0.00098 0.95624 D34 -2.87270 -0.00002 0.00928 0.00071 0.00998 -2.86272 D35 -0.73647 0.00005 0.00804 -0.00036 0.00768 -0.72879 D36 1.34298 -0.00001 0.00941 -0.00046 0.00894 1.35193 D37 -3.02231 0.00025 0.00322 0.02415 0.02737 -2.99494 D38 -0.95770 0.00006 0.00390 0.02317 0.02706 -0.93064 D39 1.16604 0.00035 0.00354 0.02347 0.02702 1.19306 Item Value Threshold Converged? Maximum Force 0.000780 0.002500 YES RMS Force 0.000233 0.001667 YES Maximum Displacement 0.033634 0.010000 NO RMS Displacement 0.007089 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.432289 0.000000 3 C 2.357971 1.525951 0.000000 4 C 3.736696 2.530788 1.526857 0.000000 5 C 4.886061 3.890442 2.530788 1.525951 0.000000 6 O 6.059254 4.886061 3.736696 2.357971 1.432289 7 O 2.699175 2.413709 1.421679 2.382183 2.876126 8 O 4.195480 2.876126 2.382183 1.421679 2.413709 9 H 0.968281 1.965134 3.208303 4.459507 5.720208 10 H 2.093434 1.100638 2.156432 2.729238 4.158084 11 H 2.103423 1.096566 2.165993 2.821913 4.225445 12 H 2.631251 2.142364 1.102803 2.149859 2.765948 13 H 4.013256 2.765948 2.149859 1.102803 2.142364 14 H 4.990802 4.158084 2.729238 2.156432 1.100638 15 H 5.042020 4.225445 2.821913 2.165993 1.096566 16 H 6.814285 5.720208 4.459507 3.208303 1.965134 17 H 2.141639 2.395532 1.919616 3.194039 3.814494 18 H 5.147021 3.814494 3.194039 1.919616 2.395532 6 7 8 9 10 6 O 0.000000 7 O 4.195480 0.000000 8 O 2.699175 3.613951 0.000000 9 H 6.814285 3.546653 4.792321 0.000000 10 H 4.990802 2.705520 3.184930 2.302432 0.000000 11 H 5.042020 3.361299 2.592501 2.407025 1.787220 12 H 4.013256 2.082572 2.620237 3.539773 3.054205 13 H 2.631251 2.620237 2.082572 4.599695 2.505505 14 H 2.093434 3.184930 2.705520 5.886159 4.676173 15 H 2.103423 2.592501 3.361299 5.891525 4.384998 16 H 0.968281 4.792321 3.546653 7.617712 5.886159 17 H 5.147021 0.973362 4.278324 2.949486 2.751892 18 H 2.141639 4.278324 0.973362 5.747735 4.010181 11 12 13 14 15 11 H 0.000000 12 H 2.443314 0.000000 13 H 3.192446 3.056934 0.000000 14 H 4.384998 2.505505 3.054205 0.000000 15 H 4.793552 3.192446 2.443314 1.787220 0.000000 16 H 5.891525 4.599695 3.539773 2.302432 2.407025 17 H 3.412977 2.402934 3.408739 4.010181 3.544267 18 H 3.544267 3.408739 2.402934 2.751892 3.412977 16 17 18 16 H 0.000000 17 H 5.747735 0.000000 18 H 2.949486 5.044039 0.000000 Framework group CI[X(C4H10O4)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.707946 -1.358464 0.015593 2 6 0 1.280632 -1.463629 -0.040700 3 6 0 0.761640 -0.028650 -0.043668 4 6 0 -0.761640 0.028650 0.043668 5 6 0 -1.280632 1.463629 0.040700 6 8 0 -2.707946 1.358464 -0.015593 7 8 0 1.286276 0.677802 1.072958 8 8 0 -1.286276 -0.677802 -1.072958 9 1 0 3.073505 -2.244407 0.153580 10 1 0 0.892212 -1.989137 0.844949 11 1 0 0.945006 -1.991255 -0.941490 12 1 0 1.078188 0.448013 -0.986411 13 1 0 -1.078188 -0.448013 0.986411 14 1 0 -0.892212 1.989137 -0.844949 15 1 0 -0.945006 1.991255 0.941490 16 1 0 -3.073505 2.244407 -0.153580 17 1 0 2.219032 0.405094 1.127998 18 1 0 -2.219032 -0.405094 -1.127998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3564572 1.0774731 0.9033612 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0789928396 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) 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 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) = -459.290748965 A.U. after 9 cycles Convg = 0.6132D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000441895 RMS 0.000152863 Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 7.07D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00257 0.00388 0.01044 Eigenvalues --- 0.01321 0.01390 0.04341 0.04652 0.04838 Eigenvalues --- 0.05258 0.05508 0.05895 0.06020 0.06151 Eigenvalues --- 0.07150 0.07662 0.10802 0.11841 0.13425 Eigenvalues --- 0.13429 0.16000 0.16000 0.16018 0.16547 Eigenvalues --- 0.17263 0.17946 0.19703 0.21970 0.24015 Eigenvalues --- 0.25385 0.27973 0.29428 0.32809 0.34315 Eigenvalues --- 0.34335 0.34508 0.34551 0.34617 0.34956 Eigenvalues --- 0.41269 0.42038 0.42043 0.46275 0.51276 Eigenvalues --- 0.51332 0.51449 0.521421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.40491 -1.30248 -0.15774 -0.02565 0.17734 DIIS coeff's: -0.09043 -0.00595 Cosine: 0.983 > 0.500 Length: 1.155 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01287268 RMS(Int)= 0.00036932 Iteration 2 RMS(Cart)= 0.00035355 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70663 0.00003 0.00097 0.00016 0.00113 2.70776 R2 1.82979 -0.00020 -0.00013 -0.00010 -0.00024 1.82955 R3 2.88363 -0.00016 -0.00216 0.00135 -0.00081 2.88282 R4 2.07990 0.00004 0.00003 -0.00032 -0.00029 2.07962 R5 2.07221 -0.00001 0.00032 -0.00019 0.00013 2.07234 R6 2.88534 -0.00012 0.00205 -0.00214 -0.00009 2.88526 R7 2.68658 0.00007 -0.00116 0.00058 -0.00058 2.68601 R8 2.08400 0.00008 0.00002 0.00006 0.00008 2.08408 R9 2.88363 -0.00016 -0.00216 0.00135 -0.00081 2.88282 R10 2.68658 0.00007 -0.00116 0.00058 -0.00058 2.68601 R11 2.08400 0.00008 0.00002 0.00006 0.00008 2.08408 R12 2.70663 0.00003 0.00097 0.00016 0.00113 2.70776 R13 2.07990 0.00004 0.00003 -0.00032 -0.00029 2.07962 R14 2.07221 -0.00001 0.00032 -0.00019 0.00013 2.07234 R15 1.82979 -0.00020 -0.00013 -0.00010 -0.00024 1.82955 R16 1.83939 -0.00026 -0.00008 0.00010 0.00003 1.83941 R17 1.83939 -0.00026 -0.00008 0.00010 0.00003 1.83941 A1 1.89088 0.00020 -0.00105 0.00035 -0.00070 1.89018 A2 1.84415 -0.00044 -0.00042 -0.00083 -0.00125 1.84289 A3 1.93383 0.00014 -0.00060 0.00046 -0.00015 1.93368 A4 1.95263 0.00011 0.00039 -0.00174 -0.00135 1.95128 A5 1.90766 0.00002 -0.00067 0.00037 -0.00031 1.90736 A6 1.92493 0.00017 0.00065 0.00156 0.00222 1.92715 A7 1.89997 -0.00000 0.00063 0.00021 0.00083 1.90079 A8 1.95465 0.00041 -0.00117 0.00143 0.00026 1.95491 A9 1.91798 -0.00005 -0.00193 0.00159 -0.00034 1.91764 A10 1.88651 -0.00018 0.00157 -0.00081 0.00076 1.88728 A11 1.88030 -0.00029 0.00020 -0.00057 -0.00037 1.87993 A12 1.89552 -0.00006 0.00110 -0.00215 -0.00106 1.89446 A13 1.92914 0.00018 0.00026 0.00048 0.00075 1.92989 A14 1.95465 0.00041 -0.00117 0.00143 0.00026 1.95491 A15 1.88030 -0.00029 0.00020 -0.00057 -0.00037 1.87993 A16 1.89552 -0.00006 0.00110 -0.00215 -0.00106 1.89446 A17 1.91798 -0.00005 -0.00193 0.00159 -0.00034 1.91764 A18 1.88651 -0.00018 0.00157 -0.00081 0.00076 1.88728 A19 1.92914 0.00018 0.00026 0.00048 0.00075 1.92989 A20 1.84415 -0.00044 -0.00042 -0.00083 -0.00125 1.84289 A21 1.90766 0.00002 -0.00067 0.00037 -0.00031 1.90736 A22 1.92493 0.00017 0.00065 0.00156 0.00222 1.92715 A23 1.93383 0.00014 -0.00060 0.00046 -0.00015 1.93368 A24 1.95263 0.00011 0.00039 -0.00174 -0.00135 1.95128 A25 1.89997 -0.00000 0.00063 0.00021 0.00083 1.90079 A26 1.89088 0.00020 -0.00105 0.00035 -0.00070 1.89018 A27 1.83260 -0.00007 -0.00179 -0.00083 -0.00262 1.82998 A28 1.83260 -0.00007 -0.00179 -0.00083 -0.00262 1.82998 D1 2.99494 -0.00022 -0.03811 -0.01891 -0.05701 2.93793 D2 0.93064 -0.00005 -0.03675 -0.01911 -0.05584 0.87480 D3 -1.19306 -0.00023 -0.03735 -0.01850 -0.05586 -1.24892 D4 -3.03879 0.00008 0.00116 -0.00047 0.00070 -3.03810 D5 -0.94961 -0.00006 -0.00064 0.00081 0.00018 -0.94944 D6 1.15703 0.00002 -0.00050 0.00185 0.00135 1.15838 D7 -0.95711 0.00001 -0.00015 -0.00019 -0.00034 -0.95744 D8 1.13207 -0.00013 -0.00195 0.00109 -0.00086 1.13122 D9 -3.04447 -0.00005 -0.00181 0.00213 0.00032 -3.04415 D10 1.13113 0.00012 0.00059 0.00126 0.00185 1.13298 D11 -3.06288 -0.00002 -0.00121 0.00254 0.00133 -3.06155 D12 -0.95624 0.00006 -0.00106 0.00358 0.00251 -0.95373 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -1.03047 0.00000 -0.00300 0.00248 -0.00050 -1.03097 D15 1.05952 0.00002 -0.00195 0.00153 -0.00042 1.05910 D16 1.03047 -0.00000 0.00300 -0.00248 0.00050 1.03097 D17 3.14159 0.00000 -0.00000 -0.00000 0.00000 -3.14159 D18 -1.05161 0.00001 0.00105 -0.00096 0.00009 -1.05152 D19 -1.05952 -0.00002 0.00195 -0.00153 0.00042 -1.05910 D20 1.05161 -0.00001 -0.00105 0.00096 -0.00009 1.05152 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.72879 -0.00010 -0.00639 0.00168 -0.00471 0.72409 D23 2.86272 0.00019 -0.00887 0.00404 -0.00482 2.85789 D24 -1.35193 0.00004 -0.00727 0.00137 -0.00590 -1.35783 D25 3.03879 -0.00008 -0.00116 0.00047 -0.00070 3.03810 D26 0.95711 -0.00001 0.00015 0.00019 0.00034 0.95744 D27 -1.13113 -0.00012 -0.00059 -0.00126 -0.00185 -1.13298 D28 0.94961 0.00006 0.00064 -0.00081 -0.00018 0.94944 D29 -1.13207 0.00013 0.00195 -0.00109 0.00086 -1.13122 D30 3.06288 0.00002 0.00121 -0.00254 -0.00133 3.06155 D31 -1.15703 -0.00002 0.00050 -0.00185 -0.00135 -1.15838 D32 3.04447 0.00005 0.00181 -0.00213 -0.00032 3.04415 D33 0.95624 -0.00006 0.00106 -0.00358 -0.00251 0.95373 D34 -2.86272 -0.00019 0.00887 -0.00404 0.00482 -2.85789 D35 -0.72879 0.00010 0.00639 -0.00168 0.00471 -0.72409 D36 1.35193 -0.00004 0.00727 -0.00137 0.00590 1.35783 D37 -2.99494 0.00022 0.03811 0.01891 0.05701 -2.93793 D38 -0.93064 0.00005 0.03675 0.01911 0.05584 -0.87480 D39 1.19306 0.00023 0.03735 0.01850 0.05586 1.24892 Item Value Threshold Converged? Maximum Force 0.000442 0.002500 YES RMS Force 0.000153 0.001667 YES Maximum Displacement 0.065319 0.010000 NO RMS Displacement 0.012906 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.432886 0.000000 3 C 2.356969 1.525520 0.000000 4 C 3.736213 2.530619 1.526812 0.000000 5 C 4.884826 3.889902 2.530619 1.525520 0.000000 6 O 6.057890 4.884826 3.736213 2.356969 1.432886 7 O 2.697017 2.412815 1.421373 2.381585 2.875876 8 O 4.195448 2.875876 2.381585 1.421373 2.412815 9 H 0.968156 1.965101 3.202892 4.453880 5.712620 10 H 2.093732 1.100486 2.155717 2.728929 4.157306 11 H 2.103063 1.096636 2.167271 2.824550 4.227603 12 H 2.631259 2.142590 1.102846 2.149064 2.764805 13 H 4.011815 2.764805 2.149064 1.102846 2.142590 14 H 4.989378 4.157306 2.728929 2.155717 1.100486 15 H 5.043383 4.227603 2.824550 2.167271 1.096636 16 H 6.807472 5.712620 4.453880 3.202892 1.965101 17 H 2.135622 2.390549 1.917536 3.191834 3.814462 18 H 5.146583 3.814462 3.191834 1.917536 2.390549 6 7 8 9 10 6 O 0.000000 7 O 4.195448 0.000000 8 O 2.697017 3.612941 0.000000 9 H 6.807472 3.522875 4.800626 0.000000 10 H 4.989378 2.703883 3.185009 2.284078 0.000000 11 H 5.043383 3.361554 2.595417 2.426267 1.787682 12 H 4.011815 2.082865 2.618685 3.548567 3.054032 13 H 2.631259 2.618685 2.082865 4.583321 2.504127 14 H 2.093732 3.185009 2.703883 5.885709 4.675167 15 H 2.103063 2.595417 3.361554 5.878161 4.386611 16 H 0.968156 4.800626 3.522875 7.606575 5.885709 17 H 5.146583 0.973376 4.275323 2.917651 2.745249 18 H 2.135622 4.275323 0.973376 5.754691 4.011406 11 12 13 14 15 11 H 0.000000 12 H 2.444708 0.000000 13 H 3.194079 3.055870 0.000000 14 H 4.386611 2.504127 3.054032 0.000000 15 H 4.797826 3.194079 2.444708 1.787682 0.000000 16 H 5.878161 4.583321 3.548567 2.284078 2.426267 17 H 3.408807 2.403684 3.404504 4.011406 3.548066 18 H 3.548066 3.404504 2.403684 2.745249 3.408807 16 17 18 16 H 0.000000 17 H 5.754691 0.000000 18 H 2.917651 5.039678 0.000000 Framework group CI[X(C4H10O4)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.707772 -1.357378 0.002117 2 6 0 1.279774 -1.463747 -0.049570 3 6 0 0.761414 -0.028997 -0.046863 4 6 0 -0.761414 0.028997 0.046863 5 6 0 -1.279774 1.463747 0.049570 6 8 0 -2.707772 1.357378 -0.002117 7 8 0 1.290459 0.673772 1.069617 8 8 0 -1.290459 -0.673772 -1.069617 9 1 0 3.071441 -2.235138 0.188145 10 1 0 0.894989 -1.990859 0.836524 11 1 0 0.942971 -1.990506 -0.950513 12 1 0 1.073301 0.450409 -0.989819 13 1 0 -1.073301 -0.450409 0.989819 14 1 0 -0.894989 1.990859 -0.836524 15 1 0 -0.942971 1.990506 0.950513 16 1 0 -3.071441 2.235138 -0.188145 17 1 0 2.221812 0.395561 1.121013 18 1 0 -2.221812 -0.395561 -1.121013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3624670 1.0777057 0.9039462 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1828694119 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) 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 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) = -459.290782072 A.U. after 10 cycles Convg = 0.3967D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000355174 RMS 0.000111222 Step number 8 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 1.39D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00233 0.00368 0.01060 Eigenvalues --- 0.01321 0.01390 0.04341 0.04675 0.04840 Eigenvalues --- 0.05290 0.05513 0.05888 0.06029 0.06144 Eigenvalues --- 0.07151 0.07760 0.10803 0.11857 0.13424 Eigenvalues --- 0.13510 0.16000 0.16000 0.16026 0.16547 Eigenvalues --- 0.17293 0.17938 0.19699 0.21970 0.23706 Eigenvalues --- 0.24364 0.27973 0.29431 0.33343 0.34315 Eigenvalues --- 0.34355 0.34508 0.34543 0.34617 0.35436 Eigenvalues --- 0.41269 0.42038 0.42092 0.47850 0.51276 Eigenvalues --- 0.51335 0.51449 0.517101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.31164 -0.46871 0.08459 -0.01206 -0.00304 DIIS coeff's: 0.12855 -0.04708 0.00611 Cosine: 0.908 > 0.500 Length: 1.575 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00311373 RMS(Int)= 0.00001918 Iteration 2 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70776 0.00012 0.00033 0.00008 0.00041 2.70818 R2 1.82955 -0.00008 -0.00010 -0.00012 -0.00021 1.82933 R3 2.88282 0.00019 -0.00023 0.00070 0.00047 2.88329 R4 2.07962 0.00001 0.00001 -0.00005 -0.00003 2.07958 R5 2.07234 -0.00011 -0.00002 -0.00029 -0.00031 2.07203 R6 2.88526 0.00006 0.00071 -0.00102 -0.00031 2.88495 R7 2.68601 0.00018 0.00055 -0.00020 0.00035 2.68636 R8 2.08408 0.00010 -0.00001 0.00033 0.00032 2.08440 R9 2.88282 0.00019 -0.00023 0.00070 0.00047 2.88329 R10 2.68601 0.00018 0.00055 -0.00020 0.00035 2.68636 R11 2.08408 0.00010 -0.00001 0.00033 0.00032 2.08440 R12 2.70776 0.00012 0.00033 0.00008 0.00041 2.70818 R13 2.07962 0.00001 0.00001 -0.00005 -0.00003 2.07958 R14 2.07234 -0.00011 -0.00002 -0.00029 -0.00031 2.07203 R15 1.82955 -0.00008 -0.00010 -0.00012 -0.00021 1.82933 R16 1.83941 -0.00009 -0.00039 0.00014 -0.00025 1.83916 R17 1.83941 -0.00009 -0.00039 0.00014 -0.00025 1.83916 A1 1.89018 0.00029 0.00092 0.00036 0.00127 1.89145 A2 1.84289 0.00005 -0.00015 0.00010 -0.00005 1.84284 A3 1.93368 -0.00002 -0.00027 0.00062 0.00037 1.93405 A4 1.95128 0.00003 -0.00029 0.00016 -0.00012 1.95116 A5 1.90736 -0.00001 -0.00054 0.00068 0.00014 1.90749 A6 1.92715 -0.00008 0.00066 -0.00120 -0.00055 1.92660 A7 1.90079 0.00002 0.00052 -0.00033 0.00020 1.90100 A8 1.95491 0.00036 0.00188 0.00032 0.00220 1.95711 A9 1.91764 -0.00012 -0.00031 -0.00044 -0.00075 1.91689 A10 1.88728 -0.00018 -0.00115 -0.00046 -0.00160 1.88568 A11 1.87993 -0.00013 -0.00083 0.00004 -0.00079 1.87915 A12 1.89446 -0.00003 -0.00016 0.00060 0.00044 1.89490 A13 1.92989 0.00011 0.00059 -0.00005 0.00054 1.93043 A14 1.95491 0.00036 0.00188 0.00032 0.00220 1.95711 A15 1.87993 -0.00013 -0.00083 0.00004 -0.00079 1.87915 A16 1.89446 -0.00003 -0.00016 0.00060 0.00044 1.89490 A17 1.91764 -0.00012 -0.00031 -0.00044 -0.00075 1.91689 A18 1.88728 -0.00018 -0.00115 -0.00046 -0.00160 1.88568 A19 1.92989 0.00011 0.00059 -0.00005 0.00054 1.93043 A20 1.84289 0.00005 -0.00015 0.00010 -0.00005 1.84284 A21 1.90736 -0.00001 -0.00054 0.00068 0.00014 1.90749 A22 1.92715 -0.00008 0.00066 -0.00120 -0.00055 1.92660 A23 1.93368 -0.00002 -0.00027 0.00062 0.00037 1.93405 A24 1.95128 0.00003 -0.00029 0.00016 -0.00012 1.95116 A25 1.90079 0.00002 0.00052 -0.00033 0.00020 1.90100 A26 1.89018 0.00029 0.00092 0.00036 0.00127 1.89145 A27 1.82998 0.00013 0.00057 -0.00045 0.00012 1.83010 A28 1.82998 0.00013 0.00057 -0.00045 0.00012 1.83010 D1 2.93793 -0.00001 -0.00785 -0.00140 -0.00925 2.92868 D2 0.87480 -0.00002 -0.00698 -0.00258 -0.00957 0.86523 D3 -1.24892 -0.00006 -0.00733 -0.00270 -0.01001 -1.25893 D4 -3.03810 0.00004 -0.00192 0.00052 -0.00139 -3.03949 D5 -0.94944 0.00003 -0.00195 0.00048 -0.00146 -0.95090 D6 1.15838 -0.00002 -0.00211 -0.00012 -0.00223 1.15614 D7 -0.95744 0.00004 -0.00257 0.00165 -0.00092 -0.95836 D8 1.13122 0.00003 -0.00260 0.00161 -0.00099 1.13023 D9 -3.04415 -0.00001 -0.00276 0.00101 -0.00176 -3.04591 D10 1.13298 0.00002 -0.00185 0.00093 -0.00092 1.13206 D11 -3.06155 0.00000 -0.00188 0.00089 -0.00099 -3.06254 D12 -0.95373 -0.00004 -0.00205 0.00029 -0.00176 -0.95549 D13 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D14 -1.03097 -0.00001 0.00022 -0.00032 -0.00010 -1.03107 D15 1.05910 0.00003 0.00036 -0.00002 0.00035 1.05945 D16 1.03097 0.00001 -0.00022 0.00032 0.00010 1.03107 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -1.05152 0.00005 0.00014 0.00030 0.00044 -1.05107 D19 -1.05910 -0.00003 -0.00036 0.00002 -0.00035 -1.05945 D20 1.05152 -0.00005 -0.00014 -0.00030 -0.00044 1.05107 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.72409 -0.00009 0.01036 0.00037 0.01073 0.73481 D23 2.85789 0.00019 0.01195 0.00052 0.01247 2.87037 D24 -1.35783 0.00014 0.01159 0.00125 0.01284 -1.34499 D25 3.03810 -0.00004 0.00192 -0.00052 0.00139 3.03949 D26 0.95744 -0.00004 0.00257 -0.00165 0.00092 0.95836 D27 -1.13298 -0.00002 0.00185 -0.00093 0.00092 -1.13206 D28 0.94944 -0.00003 0.00195 -0.00048 0.00146 0.95090 D29 -1.13122 -0.00003 0.00260 -0.00161 0.00099 -1.13023 D30 3.06155 -0.00000 0.00188 -0.00089 0.00099 3.06254 D31 -1.15838 0.00002 0.00211 0.00012 0.00223 -1.15614 D32 3.04415 0.00001 0.00276 -0.00101 0.00176 3.04591 D33 0.95373 0.00004 0.00205 -0.00029 0.00176 0.95549 D34 -2.85789 -0.00019 -0.01195 -0.00052 -0.01247 -2.87037 D35 -0.72409 0.00009 -0.01036 -0.00037 -0.01073 -0.73481 D36 1.35783 -0.00014 -0.01159 -0.00125 -0.01284 1.34499 D37 -2.93793 0.00001 0.00785 0.00140 0.00925 -2.92868 D38 -0.87480 0.00002 0.00698 0.00258 0.00957 -0.86523 D39 1.24892 0.00006 0.00733 0.00270 0.01001 1.25893 Item Value Threshold Converged? Maximum Force 0.000355 0.002500 YES RMS Force 0.000111 0.001667 YES Maximum Displacement 0.009716 0.010000 YES RMS Displacement 0.003112 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4329 -DE/DX = 0.0001 ! ! R2 R(1,9) 0.9682 -DE/DX = -0.0001 ! ! R3 R(2,3) 1.5255 -DE/DX = 0.0002 ! ! R4 R(2,10) 1.1005 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0966 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.5268 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.4214 -DE/DX = 0.0002 ! ! R8 R(3,12) 1.1028 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.5255 -DE/DX = 0.0002 ! ! R10 R(4,8) 1.4214 -DE/DX = 0.0002 ! ! R11 R(4,13) 1.1028 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.4329 -DE/DX = 0.0001 ! ! R13 R(5,14) 1.1005 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0966 -DE/DX = -0.0001 ! ! R15 R(6,16) 0.9682 -DE/DX = -0.0001 ! ! R16 R(7,17) 0.9734 -DE/DX = -0.0001 ! ! R17 R(8,18) 0.9734 -DE/DX = -0.0001 ! ! A1 A(2,1,9) 108.2991 -DE/DX = 0.0003 ! ! A2 A(1,2,3) 105.59 -DE/DX = 0.0001 ! ! A3 A(1,2,10) 110.7916 -DE/DX = 0.0 ! ! A4 A(1,2,11) 111.8 -DE/DX = 0.0 ! ! A5 A(3,2,10) 109.2836 -DE/DX = 0.0 ! ! A6 A(3,2,11) 110.4175 -DE/DX = -0.0001 ! ! A7 A(10,2,11) 108.9075 -DE/DX = 0.0 ! ! A8 A(2,3,4) 112.0082 -DE/DX = 0.0004 ! ! A9 A(2,3,7) 109.8727 -DE/DX = -0.0001 ! ! A10 A(2,3,12) 108.1329 -DE/DX = -0.0002 ! ! A11 A(4,3,7) 107.7123 -DE/DX = -0.0001 ! ! A12 A(4,3,12) 108.5444 -DE/DX = 0.0 ! ! A13 A(7,3,12) 110.5745 -DE/DX = 0.0001 ! ! A14 A(3,4,5) 112.0082 -DE/DX = 0.0004 ! ! A15 A(3,4,8) 107.7123 -DE/DX = -0.0001 ! ! A16 A(3,4,13) 108.5444 -DE/DX = 0.0 ! ! A17 A(5,4,8) 109.8727 -DE/DX = -0.0001 ! ! A18 A(5,4,13) 108.1329 -DE/DX = -0.0002 ! ! A19 A(8,4,13) 110.5745 -DE/DX = 0.0001 ! ! A20 A(4,5,6) 105.59 -DE/DX = 0.0001 ! ! A21 A(4,5,14) 109.2836 -DE/DX = 0.0 ! ! A22 A(4,5,15) 110.4175 -DE/DX = -0.0001 ! ! A23 A(6,5,14) 110.7916 -DE/DX = 0.0 ! ! A24 A(6,5,15) 111.8 -DE/DX = 0.0 ! ! A25 A(14,5,15) 108.9075 -DE/DX = 0.0 ! ! A26 A(5,6,16) 108.2991 -DE/DX = 0.0003 ! ! A27 A(3,7,17) 104.8504 -DE/DX = 0.0001 ! ! A28 A(4,8,18) 104.8504 -DE/DX = 0.0001 ! ! D1 D(9,1,2,3) 168.3309 -DE/DX = 0.0 ! ! D2 D(9,1,2,10) 50.1223 -DE/DX = 0.0 ! ! D3 D(9,1,2,11) -71.5579 -DE/DX = -0.0001 ! ! D4 D(1,2,3,4) -174.0702 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) -54.3988 -DE/DX = 0.0 ! ! D6 D(1,2,3,12) 66.3701 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -54.8574 -DE/DX = 0.0 ! ! D8 D(10,2,3,7) 64.814 -DE/DX = 0.0 ! ! D9 D(10,2,3,12) -174.4171 -DE/DX = 0.0 ! ! D10 D(11,2,3,4) 64.9149 -DE/DX = 0.0 ! ! D11 D(11,2,3,7) -175.4138 -DE/DX = 0.0 ! ! D12 D(11,2,3,12) -54.6448 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,8) -59.0705 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) 60.682 -DE/DX = 0.0 ! ! D16 D(7,3,4,5) 59.0705 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) 180.0 -DE/DX = 0.0 ! ! D18 D(7,3,4,13) -60.2475 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -60.682 -DE/DX = 0.0 ! ! D20 D(12,3,4,8) 60.2475 -DE/DX = 0.0 ! ! D21 D(12,3,4,13) 180.0 -DE/DX = 0.0 ! ! D22 D(2,3,7,17) 41.487 -DE/DX = -0.0001 ! ! D23 D(4,3,7,17) 163.7453 -DE/DX = 0.0002 ! ! D24 D(12,3,7,17) -77.798 -DE/DX = 0.0001 ! ! D25 D(3,4,5,6) 174.0702 -DE/DX = 0.0 ! ! D26 D(3,4,5,14) 54.8574 -DE/DX = 0.0 ! ! D27 D(3,4,5,15) -64.9149 -DE/DX = 0.0 ! ! D28 D(8,4,5,6) 54.3988 -DE/DX = 0.0 ! ! D29 D(8,4,5,14) -64.814 -DE/DX = 0.0 ! ! D30 D(8,4,5,15) 175.4138 -DE/DX = 0.0 ! ! D31 D(13,4,5,6) -66.3701 -DE/DX = 0.0 ! ! D32 D(13,4,5,14) 174.4171 -DE/DX = 0.0 ! ! D33 D(13,4,5,15) 54.6448 -DE/DX = 0.0 ! ! D34 D(3,4,8,18) -163.7453 -DE/DX = -0.0002 ! ! D35 D(5,4,8,18) -41.487 -DE/DX = 0.0001 ! ! D36 D(13,4,8,18) 77.798 -DE/DX = -0.0001 ! ! D37 D(4,5,6,16) -168.3309 -DE/DX = 0.0 ! ! D38 D(14,5,6,16) -50.1223 -DE/DX = 0.0 ! ! D39 D(15,5,6,16) 71.5579 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.432886 0.000000 3 C 2.356969 1.525520 0.000000 4 C 3.736213 2.530619 1.526812 0.000000 5 C 4.884826 3.889902 2.530619 1.525520 0.000000 6 O 6.057890 4.884826 3.736213 2.356969 1.432886 7 O 2.697017 2.412815 1.421373 2.381585 2.875876 8 O 4.195448 2.875876 2.381585 1.421373 2.412815 9 H 0.968156 1.965101 3.202892 4.453880 5.712620 10 H 2.093732 1.100486 2.155717 2.728929 4.157306 11 H 2.103063 1.096636 2.167271 2.824550 4.227603 12 H 2.631259 2.142590 1.102846 2.149064 2.764805 13 H 4.011815 2.764805 2.149064 1.102846 2.142590 14 H 4.989378 4.157306 2.728929 2.155717 1.100486 15 H 5.043383 4.227603 2.824550 2.167271 1.096636 16 H 6.807472 5.712620 4.453880 3.202892 1.965101 17 H 2.135622 2.390549 1.917536 3.191834 3.814462 18 H 5.146583 3.814462 3.191834 1.917536 2.390549 6 7 8 9 10 6 O 0.000000 7 O 4.195448 0.000000 8 O 2.697017 3.612941 0.000000 9 H 6.807472 3.522875 4.800626 0.000000 10 H 4.989378 2.703883 3.185009 2.284078 0.000000 11 H 5.043383 3.361554 2.595417 2.426267 1.787682 12 H 4.011815 2.082865 2.618685 3.548567 3.054032 13 H 2.631259 2.618685 2.082865 4.583321 2.504127 14 H 2.093732 3.185009 2.703883 5.885709 4.675167 15 H 2.103063 2.595417 3.361554 5.878161 4.386611 16 H 0.968156 4.800626 3.522875 7.606575 5.885709 17 H 5.146583 0.973376 4.275323 2.917651 2.745249 18 H 2.135622 4.275323 0.973376 5.754691 4.011406 11 12 13 14 15 11 H 0.000000 12 H 2.444708 0.000000 13 H 3.194079 3.055870 0.000000 14 H 4.386611 2.504127 3.054032 0.000000 15 H 4.797826 3.194079 2.444708 1.787682 0.000000 16 H 5.878161 4.583321 3.548567 2.284078 2.426267 17 H 3.408807 2.403684 3.404504 4.011406 3.548066 18 H 3.548066 3.404504 2.403684 2.745249 3.408807 16 17 18 16 H 0.000000 17 H 5.754691 0.000000 18 H 2.917651 5.039678 0.000000 Framework group CI[X(C4H10O4)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.707772 -1.357378 0.002117 2 6 0 1.279774 -1.463747 -0.049570 3 6 0 0.761414 -0.028997 -0.046863 4 6 0 -0.761414 0.028997 0.046863 5 6 0 -1.279774 1.463747 0.049570 6 8 0 -2.707772 1.357378 -0.002117 7 8 0 1.290459 0.673772 1.069617 8 8 0 -1.290459 -0.673772 -1.069617 9 1 0 3.071441 -2.235138 0.188145 10 1 0 0.894989 -1.990859 0.836524 11 1 0 0.942971 -1.990506 -0.950513 12 1 0 1.073301 0.450409 -0.989819 13 1 0 -1.073301 -0.450409 0.989819 14 1 0 -0.894989 1.990859 -0.836524 15 1 0 -0.942971 1.990506 0.950513 16 1 0 -3.071441 2.235138 -0.188145 17 1 0 2.221812 0.395561 1.121013 18 1 0 -2.221812 -0.395561 -1.121013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3624670 1.0777057 0.9039462 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.15539 -19.15539 -19.13454 -19.13454 -10.22882 Alpha occ. eigenvalues -- -10.22864 -10.22845 -10.22840 -1.03573 -1.02974 Alpha occ. eigenvalues -- -1.00520 -0.99880 -0.76454 -0.71304 -0.63013 Alpha occ. eigenvalues -- -0.57431 -0.52861 -0.52674 -0.50335 -0.47047 Alpha occ. eigenvalues -- -0.45973 -0.45534 -0.41708 -0.40003 -0.37938 Alpha occ. eigenvalues -- -0.35497 -0.35271 -0.34655 -0.31074 -0.28015 Alpha occ. eigenvalues -- -0.27790 -0.26149 -0.25921 Alpha virt. eigenvalues -- 0.05406 0.06907 0.10732 0.12083 0.13815 Alpha virt. eigenvalues -- 0.15378 0.15674 0.17242 0.18007 0.18699 Alpha virt. eigenvalues -- 0.20055 0.21373 0.22796 0.24639 0.27318 Alpha virt. eigenvalues -- 0.30463 0.31045 0.52393 0.53912 0.57169 Alpha virt. eigenvalues -- 0.57370 0.59804 0.62062 0.64240 0.64869 Alpha virt. eigenvalues -- 0.70313 0.72498 0.74139 0.80052 0.80591 Alpha virt. eigenvalues -- 0.81177 0.81950 0.81959 0.84143 0.84788 Alpha virt. eigenvalues -- 0.89185 0.90300 0.91827 0.92723 0.93858 Alpha virt. eigenvalues -- 0.96830 0.97713 0.99969 1.01266 1.06551 Alpha virt. eigenvalues -- 1.07369 1.08232 1.13294 1.16175 1.24028 Alpha virt. eigenvalues -- 1.24266 1.27393 1.31928 1.34141 1.36876 Alpha virt. eigenvalues -- 1.39790 1.40389 1.50403 1.57675 1.60554 Alpha virt. eigenvalues -- 1.61482 1.67370 1.69997 1.73079 1.73376 Alpha virt. eigenvalues -- 1.76536 1.79624 1.86967 1.87053 1.90750 Alpha virt. eigenvalues -- 1.93130 1.93905 1.95861 1.97052 2.05822 Alpha virt. eigenvalues -- 2.06521 2.08750 2.10965 2.11382 2.14596 Alpha virt. eigenvalues -- 2.18851 2.26523 2.31098 2.36164 2.37120 Alpha virt. eigenvalues -- 2.40151 2.45582 2.47920 2.51245 2.51687 Alpha virt. eigenvalues -- 2.55561 2.59097 2.59730 2.66658 2.79496 Alpha virt. eigenvalues -- 2.86945 2.89464 2.95356 2.96669 3.72566 Alpha virt. eigenvalues -- 3.78027 3.79720 3.93478 4.23859 4.31589 Alpha virt. eigenvalues -- 4.45040 4.61521 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.640517 2 C -0.059024 3 C 0.134424 4 C 0.134424 5 C -0.059024 6 O -0.640517 7 O -0.656050 8 O -0.656050 9 H 0.401984 10 H 0.126741 11 H 0.155922 12 H 0.126017 13 H 0.126017 14 H 0.126741 15 H 0.155922 16 H 0.401984 17 H 0.410502 18 H 0.410502 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.238533 2 C 0.223640 3 C 0.260441 4 C 0.260441 5 C 0.223640 6 O -0.238533 7 O -0.245548 8 O -0.245548 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1241.1365 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H10O4\MILO\17-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\meso_erythritol_3786\\0,1\O,2.7077721 218,-1.3573778505,0.0021167435\C,1.2797744415,-1.4637467617,-0.0495695 339\C,0.7614141409,-0.0289969865,-0.0468629203\C,-0.7614141409,0.02899 69865,0.0468629203\C,-1.2797744415,1.4637467617,0.0495695339\O,-2.7077 721218,1.3573778505,-0.0021167435\O,1.2904594037,0.6737716445,1.069617 283\O,-1.2904594037,-0.6737716445,-1.069617283\H,3.0714414694,-2.23513 81816,0.1881453204\H,0.8949894137,-1.9908586133,0.836524479\H,0.942971 4872,-1.9905056454,-0.9505130111\H,1.0733008684,0.4504090418,-0.989819 0192\H,-1.0733008684,-0.4504090418,0.9898190192\H,-0.8949894137,1.9908 586133,-0.836524479\H,-0.9429714872,1.9905056454,0.9505130111\H,-3.071 4414694,2.2351381816,-0.1881453204\H,2.2218122156,0.3955610621,1.12101 2847\H,-2.2218122156,-0.3955610621,-1.121012847\\Version=IA64L-G03RevC .02\State=1-AG\HF=-459.2907821\RMSD=3.967e-09\RMSF=1.522e-04\Dipole=0. ,0.,0.\PG=CI [X(C4H10O4)]\\@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 3 minutes 10.3 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 14:48:50 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-29306.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 29797. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------------- meso_erythritol_3786 -------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,2.7077721218,-1.3573778505,0.0021167435 C,0,1.2797744415,-1.4637467617,-0.0495695339 C,0,0.7614141409,-0.0289969865,-0.0468629203 C,0,-0.7614141409,0.0289969865,0.0468629203 C,0,-1.2797744415,1.4637467617,0.0495695339 O,0,-2.7077721218,1.3573778505,-0.0021167435 O,0,1.2904594037,0.6737716445,1.069617283 O,0,-1.2904594037,-0.6737716445,-1.069617283 H,0,3.0714414694,-2.2351381816,0.1881453204 H,0,0.8949894137,-1.9908586133,0.836524479 H,0,0.9429714872,-1.9905056454,-0.9505130111 H,0,1.0733008684,0.4504090418,-0.9898190192 H,0,-1.0733008684,-0.4504090418,0.9898190192 H,0,-0.8949894137,1.9908586133,-0.836524479 H,0,-0.9429714872,1.9905056454,0.9505130111 H,0,-3.0714414694,2.2351381816,-0.1881453204 H,0,2.2218122156,0.3955610621,1.121012847 H,0,-2.2218122156,-0.3955610621,-1.121012847 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.432886 0.000000 3 C 2.356969 1.525520 0.000000 4 C 3.736213 2.530619 1.526812 0.000000 5 C 4.884826 3.889902 2.530619 1.525520 0.000000 6 O 6.057890 4.884826 3.736213 2.356969 1.432886 7 O 2.697017 2.412815 1.421373 2.381585 2.875876 8 O 4.195448 2.875876 2.381585 1.421373 2.412815 9 H 0.968156 1.965101 3.202892 4.453880 5.712620 10 H 2.093732 1.100486 2.155717 2.728929 4.157306 11 H 2.103063 1.096636 2.167271 2.824550 4.227603 12 H 2.631259 2.142590 1.102846 2.149064 2.764805 13 H 4.011815 2.764805 2.149064 1.102846 2.142590 14 H 4.989378 4.157306 2.728929 2.155717 1.100486 15 H 5.043383 4.227603 2.824550 2.167271 1.096636 16 H 6.807472 5.712620 4.453880 3.202892 1.965101 17 H 2.135622 2.390549 1.917536 3.191834 3.814462 18 H 5.146583 3.814462 3.191834 1.917536 2.390549 6 7 8 9 10 6 O 0.000000 7 O 4.195448 0.000000 8 O 2.697017 3.612941 0.000000 9 H 6.807472 3.522875 4.800626 0.000000 10 H 4.989378 2.703883 3.185009 2.284078 0.000000 11 H 5.043383 3.361554 2.595417 2.426267 1.787682 12 H 4.011815 2.082865 2.618685 3.548567 3.054032 13 H 2.631259 2.618685 2.082865 4.583321 2.504127 14 H 2.093732 3.185009 2.703883 5.885709 4.675167 15 H 2.103063 2.595417 3.361554 5.878161 4.386611 16 H 0.968156 4.800626 3.522875 7.606575 5.885709 17 H 5.146583 0.973376 4.275323 2.917651 2.745249 18 H 2.135622 4.275323 0.973376 5.754691 4.011406 11 12 13 14 15 11 H 0.000000 12 H 2.444708 0.000000 13 H 3.194079 3.055870 0.000000 14 H 4.386611 2.504127 3.054032 0.000000 15 H 4.797826 3.194079 2.444708 1.787682 0.000000 16 H 5.878161 4.583321 3.548567 2.284078 2.426267 17 H 3.408807 2.403684 3.404504 4.011406 3.548066 18 H 3.548066 3.404504 2.403684 2.745249 3.408807 16 17 18 16 H 0.000000 17 H 5.754691 0.000000 18 H 2.917651 5.039678 0.000000 Framework group CI[X(C4H10O4)] Deg. of freedom 24 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.707772 -1.357378 0.002117 2 6 0 1.279774 -1.463747 -0.049570 3 6 0 0.761414 -0.028997 -0.046863 4 6 0 -0.761414 0.028997 0.046863 5 6 0 -1.279774 1.463747 0.049570 6 8 0 -2.707772 1.357378 -0.002117 7 8 0 1.290459 0.673772 1.069617 8 8 0 -1.290459 -0.673772 -1.069617 9 1 0 3.071441 -2.235138 0.188145 10 1 0 0.894989 -1.990859 0.836524 11 1 0 0.942971 -1.990506 -0.950513 12 1 0 1.073301 0.450409 -0.989819 13 1 0 -1.073301 -0.450409 0.989819 14 1 0 -0.894989 1.990859 -0.836524 15 1 0 -0.942971 1.990506 0.950513 16 1 0 -3.071441 2.235138 -0.188145 17 1 0 2.221812 0.395561 1.121013 18 1 0 -2.221812 -0.395561 -1.121013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3624670 1.0777057 0.9039462 122 basis functions, 180 primitive gaussians, 122 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1828694119 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) SCF Done: E(RPBE+HF-PBE) = -456.336611741 A.U. after 10 cycles Convg = 0.5957D-08 -V/T = 2.0079 S**2 = 0.0000 NROrb= 122 NOA= 33 NOB= 33 NVA= 89 NVB= 89 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = 331.4833 Anisotropy = 89.4274 XX= 314.9926 YX= -18.8298 ZX= -3.9914 XY= -47.2290 YY= 373.3323 ZY= -21.9844 XZ= -19.9922 YZ= -22.2133 ZZ= 306.1251 Eigenvalues: 281.9128 321.4356 391.1016 2 C Isotropic = 144.3637 Anisotropy = 45.8046 XX= 173.5724 YX= -9.2868 ZX= -5.8054 XY= -4.0712 YY= 134.5453 ZY= -0.5679 XZ= -0.4823 YZ= 2.8133 ZZ= 124.9733 Eigenvalues: 124.7171 133.4738 174.9001 3 C Isotropic = 140.4296 Anisotropy = 33.6655 XX= 144.0882 YX= 7.9353 ZX= 18.5836 XY= 3.7829 YY= 133.1136 ZY= 11.5703 XZ= 6.9615 YZ= 14.0578 ZZ= 144.0869 Eigenvalues: 124.3066 134.1088 162.8732 4 C Isotropic = 140.4296 Anisotropy = 33.6655 XX= 144.0882 YX= 7.9353 ZX= 18.5836 XY= 3.7829 YY= 133.1136 ZY= 11.5703 XZ= 6.9615 YZ= 14.0578 ZZ= 144.0869 Eigenvalues: 124.3066 134.1088 162.8732 5 C Isotropic = 144.3637 Anisotropy = 45.8046 XX= 173.5724 YX= -9.2868 ZX= -5.8054 XY= -4.0712 YY= 134.5453 ZY= -0.5679 XZ= -0.4823 YZ= 2.8133 ZZ= 124.9733 Eigenvalues: 124.7171 133.4738 174.9001 6 O Isotropic = 331.4833 Anisotropy = 89.4274 XX= 314.9926 YX= -18.8298 ZX= -3.9914 XY= -47.2290 YY= 373.3323 ZY= -21.9844 XZ= -19.9922 YZ= -22.2133 ZZ= 306.1251 Eigenvalues: 281.9128 321.4356 391.1016 7 O Isotropic = 323.4954 Anisotropy = 35.2982 XX= 328.4125 YX= -14.9475 ZX= 1.9525 XY= -29.4053 YY= 305.9079 ZY= -25.5810 XZ= 5.1216 YZ= 9.5306 ZZ= 336.1659 Eigenvalues: 291.7192 331.7395 347.0276 8 O Isotropic = 323.4954 Anisotropy = 35.2982 XX= 328.4125 YX= -14.9475 ZX= 1.9525 XY= -29.4053 YY= 305.9079 ZY= -25.5810 XZ= 5.1216 YZ= 9.5306 ZZ= 336.1659 Eigenvalues: 291.7192 331.7395 347.0276 9 H Isotropic = 32.6090 Anisotropy = 21.4943 XX= 33.7442 YX= -8.6900 ZX= 1.6648 XY= -7.9479 YY= 40.7244 ZY= -3.4189 XZ= 2.1592 YZ= -3.6744 ZZ= 23.3584 Eigenvalues: 22.6516 28.2369 46.9386 10 H Isotropic = 28.5824 Anisotropy = 6.3527 XX= 31.1193 YX= 0.8709 ZX= -2.5292 XY= 0.7594 YY= 28.7553 ZY= -3.5538 XZ= -1.0969 YZ= -3.2823 ZZ= 25.8725 Eigenvalues: 23.4504 29.4793 32.8175 11 H Isotropic = 27.8123 Anisotropy = 5.9915 XX= 29.3692 YX= -0.5427 ZX= 3.1650 XY= -1.1967 YY= 27.5409 ZY= 3.8104 XZ= 1.6857 YZ= 4.6549 ZZ= 26.5269 Eigenvalues: 21.9860 29.6443 31.8067 12 H Isotropic = 28.3967 Anisotropy = 5.3297 XX= 27.0571 YX= -0.9041 ZX= -0.4679 XY= 0.5275 YY= 26.7481 ZY= -0.9494 XZ= -0.6175 YZ= -2.3305 ZZ= 31.3850 Eigenvalues: 26.0984 27.1419 31.9499 13 H Isotropic = 28.3967 Anisotropy = 5.3297 XX= 27.0571 YX= -0.9041 ZX= -0.4679 XY= 0.5275 YY= 26.7481 ZY= -0.9494 XZ= -0.6175 YZ= -2.3305 ZZ= 31.3850 Eigenvalues: 26.0984 27.1419 31.9499 14 H Isotropic = 28.5824 Anisotropy = 6.3527 XX= 31.1193 YX= 0.8709 ZX= -2.5292 XY= 0.7594 YY= 28.7553 ZY= -3.5538 XZ= -1.0969 YZ= -3.2823 ZZ= 25.8725 Eigenvalues: 23.4504 29.4793 32.8175 15 H Isotropic = 27.8123 Anisotropy = 5.9915 XX= 29.3692 YX= -0.5427 ZX= 3.1650 XY= -1.1967 YY= 27.5409 ZY= 3.8104 XZ= 1.6857 YZ= 4.6549 ZZ= 26.5269 Eigenvalues: 21.9860 29.6443 31.8067 16 H Isotropic = 32.6090 Anisotropy = 21.4943 XX= 33.7442 YX= -8.6900 ZX= 1.6648 XY= -7.9479 YY= 40.7244 ZY= -3.4189 XZ= 2.1592 YZ= -3.6744 ZZ= 23.3584 Eigenvalues: 22.6516 28.2369 46.9386 17 H Isotropic = 30.2809 Anisotropy = 19.4441 XX= 41.7585 YX= -3.5515 ZX= 4.5529 XY= -4.3214 YY= 26.5451 ZY= 5.4017 XZ= 4.1506 YZ= 3.5509 ZZ= 22.5392 Eigenvalues: 18.2085 29.3906 43.2437 18 H Isotropic = 30.2809 Anisotropy = 19.4441 XX= 41.7585 YX= -3.5515 ZX= 4.5529 XY= -4.3214 YY= 26.5451 ZY= 5.4017 XZ= 4.1506 YZ= 3.5509 ZZ= 22.5392 Eigenvalues: 18.2085 29.3906 43.2437 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.11339 -19.11330 -19.08997 -19.08992 -10.21560 Alpha occ. eigenvalues -- -10.21552 -10.21506 -10.21418 -1.06213 -1.05543 Alpha occ. eigenvalues -- -1.02878 -1.02168 -0.78723 -0.73463 -0.64652 Alpha occ. eigenvalues -- -0.58649 -0.53769 -0.53618 -0.51215 -0.48380 Alpha occ. eigenvalues -- -0.47080 -0.46018 -0.42489 -0.40631 -0.38494 Alpha occ. eigenvalues -- -0.35041 -0.34613 -0.33797 -0.30573 -0.27587 Alpha occ. eigenvalues -- -0.27339 -0.25476 -0.25261 Alpha virt. eigenvalues -- 0.09156 0.11369 0.14244 0.15603 0.18107 Alpha virt. eigenvalues -- 0.19409 0.19623 0.20782 0.21457 0.22490 Alpha virt. eigenvalues -- 0.22979 0.25063 0.26623 0.27377 0.32163 Alpha virt. eigenvalues -- 0.33945 0.34353 0.69747 0.70935 0.75115 Alpha virt. eigenvalues -- 0.76640 0.77021 0.77662 0.80580 0.82038 Alpha virt. eigenvalues -- 0.87276 0.91407 0.91585 0.97426 1.01423 Alpha virt. eigenvalues -- 1.02955 1.04093 1.05306 1.06121 1.09638 Alpha virt. eigenvalues -- 1.10697 1.12144 1.14006 1.25732 1.43851 Alpha virt. eigenvalues -- 1.52582 1.54515 1.59834 1.61820 1.61825 Alpha virt. eigenvalues -- 1.65033 1.65654 1.69113 1.71808 1.71951 Alpha virt. eigenvalues -- 1.77252 1.77527 1.85258 1.96615 2.01004 Alpha virt. eigenvalues -- 2.04442 2.08774 2.08929 2.09145 2.15236 Alpha virt. eigenvalues -- 2.15329 2.18114 2.18723 2.20460 2.23026 Alpha virt. eigenvalues -- 2.24305 2.27723 2.31323 2.34244 2.43580 Alpha virt. eigenvalues -- 2.45290 2.49641 2.54407 2.57078 2.60077 Alpha virt. eigenvalues -- 2.62546 2.63094 2.67525 2.67662 2.78987 Alpha virt. eigenvalues -- 2.80855 2.84008 2.85127 2.86020 2.88174 Alpha virt. eigenvalues -- 3.24940 3.31600 3.38248 3.43000 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.496556 2 C -0.030763 3 C 0.041351 4 C 0.041351 5 C -0.030763 6 O -0.496556 7 O -0.495935 8 O -0.495935 9 H 0.264706 10 H 0.136147 11 H 0.159784 12 H 0.157381 13 H 0.157381 14 H 0.136147 15 H 0.159784 16 H 0.264706 17 H 0.263885 18 H 0.263885 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.231851 2 C 0.265167 3 C 0.198733 4 C 0.198733 5 C 0.265167 6 O -0.231851 7 O -0.232050 8 O -0.232050 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1239.8357 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H10O4\MILO\17-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\meso_erythritol_3786\\ 0,1\O,0,2.7077721218,-1.3573778505,0.0021167435\C,0,1.2797744415,-1.46 37467617,-0.0495695339\C,0,0.7614141409,-0.0289969865,-0.0468629203\C, 0,-0.7614141409,0.0289969865,0.0468629203\C,0,-1.2797744415,1.46374676 17,0.0495695339\O,0,-2.7077721218,1.3573778505,-0.0021167435\O,0,1.290 4594037,0.6737716445,1.069617283\O,0,-1.2904594037,-0.6737716445,-1.06 9617283\H,0,3.0714414694,-2.2351381816,0.1881453204\H,0,0.8949894137,- 1.9908586133,0.836524479\H,0,0.9429714872,-1.9905056454,-0.9505130111\ H,0,1.0733008684,0.4504090418,-0.9898190192\H,0,-1.0733008684,-0.45040 90418,0.9898190192\H,0,-0.8949894137,1.9908586133,-0.836524479\H,0,-0. 9429714872,1.9905056454,0.9505130111\H,0,-3.0714414694,2.2351381816,-0 .1881453204\H,0,2.2218122156,0.3955610621,1.121012847\H,0,-2.221812215 6,-0.3955610621,-1.121012847\\Version=IA64L-G03RevC.02\State=1-AG\HF=- 456.3366117\RMSD=5.957e-09\Dipole=0.,0.,0.\PG=CI [X(C4H10O4)]\\@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 26.8 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 14:49:19 2007.