Entering Link 1 = C:\G09W\l1.exe PID= 1416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %mem=750MB %chk=H:\Labs\3rdyearlab\DielsAlder\maleic_opt.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- Maleic_opt ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.21585 0.7377 0. C 0.25293 2.18557 0. C -0.97481 3.07514 -0.13319 C -2.20691 2.18202 -0.10359 H 0.79986 2.41726 0.94859 H -1.01049 3.82121 0.6998 O -4.52358 2.47607 -0.27692 O 0.82856 -1.70557 0.06887 O -1.7377 0.7377 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5219 estimate D2E/DX2 ! ! R2 R(1,8) 2.658 estimate D2E/DX2 ! ! R3 R(1,9) 1.5219 estimate D2E/DX2 ! ! R4 R(2,3) 1.522 estimate D2E/DX2 ! ! R5 R(2,5) 1.1192 estimate D2E/DX2 ! ! R6 R(3,4) 1.522 estimate D2E/DX2 ! ! R7 R(3,6) 1.1188 estimate D2E/DX2 ! ! R8 R(4,7) 2.3417 estimate D2E/DX2 ! ! R9 R(4,9) 1.5222 estimate D2E/DX2 ! ! A1 A(2,1,8) 138.8928 estimate D2E/DX2 ! ! A2 A(2,1,9) 107.9403 estimate D2E/DX2 ! ! A3 A(8,1,9) 113.1366 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.9138 estimate D2E/DX2 ! ! A5 A(1,2,5) 110.3329 estimate D2E/DX2 ! ! A6 A(3,2,5) 110.3269 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.9592 estimate D2E/DX2 ! ! A8 A(2,3,6) 110.5072 estimate D2E/DX2 ! ! A9 A(4,3,6) 110.5486 estimate D2E/DX2 ! ! A10 A(3,4,7) 136.5304 estimate D2E/DX2 ! ! A11 A(3,4,9) 107.9735 estimate D2E/DX2 ! ! A12 A(7,4,9) 115.4133 estimate D2E/DX2 ! ! A13 A(1,9,4) 107.9539 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 176.9818 estimate D2E/DX2 ! ! D2 D(8,1,2,5) -62.4128 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -5.2768 estimate D2E/DX2 ! ! D4 D(9,1,2,5) 115.3286 estimate D2E/DX2 ! ! D5 D(2,1,9,4) 4.1024 estimate D2E/DX2 ! ! D6 D(8,1,9,4) -177.5123 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 4.4355 estimate D2E/DX2 ! ! D8 D(1,2,3,6) 125.4449 estimate D2E/DX2 ! ! D9 D(5,2,3,4) -116.1737 estimate D2E/DX2 ! ! D10 D(5,2,3,6) 4.8358 estimate D2E/DX2 ! ! D11 D(2,3,4,7) -178.2805 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -1.9007 estimate D2E/DX2 ! ! D13 D(6,3,4,7) 60.7358 estimate D2E/DX2 ! ! D14 D(6,3,4,9) -122.8844 estimate D2E/DX2 ! ! D15 D(3,4,9,1) -1.3604 estimate D2E/DX2 ! ! D16 D(7,4,9,1) 175.8829 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215847 0.737705 0.000000 2 6 0 0.252926 2.185570 0.000000 3 6 0 -0.974814 3.075138 -0.133186 4 6 0 -2.206911 2.182025 -0.103590 5 1 0 0.799861 2.417263 0.948588 6 1 0 -1.010491 3.821208 0.699798 7 8 0 -4.523582 2.476067 -0.276921 8 8 0 0.828559 -1.705569 0.068871 9 8 0 -1.737705 0.737705 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521861 0.000000 3 C 2.461171 1.521977 0.000000 4 C 2.461936 2.462020 1.522035 0.000000 5 H 2.179999 1.119213 2.180024 3.194228 0.000000 6 H 3.260240 2.182029 1.118819 2.182607 2.304416 7 O 4.653511 4.793339 3.601846 2.341680 5.463000 8 O 2.658028 3.934089 5.113525 4.935302 4.215740 9 O 1.521858 2.461488 2.462384 1.522152 3.187472 6 7 8 9 6 H 0.000000 7 O 3.886540 0.000000 8 O 5.858791 6.800813 0.000000 9 O 3.244464 3.295405 3.544014 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187059 0.181994 -0.043265 2 6 0 0.632129 1.597283 -0.114479 3 6 0 -0.886053 1.502827 -0.165611 4 6 0 -1.270487 0.037942 -0.014236 5 1 0 0.955059 2.187103 0.780209 6 1 0 -1.344592 2.115527 0.650536 7 8 0 -3.254480 -1.205878 -0.001985 8 8 0 3.544437 -1.045405 -0.006224 9 8 0 0.011749 -0.776581 0.082558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2360992 1.1886999 0.9335659 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.6420502463 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RAM1) = 0.697102867531 A.U. after 56 cycles Convg = 0.9644D-08 -V/T = 1.0326 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.43297 -1.23153 -1.16554 -1.13677 -1.02509 Alpha occ. eigenvalues -- -0.81194 -0.78010 -0.61473 -0.56233 -0.55555 Alpha occ. eigenvalues -- -0.53205 -0.47359 -0.47333 -0.45021 -0.44303 Alpha occ. eigenvalues -- -0.44252 -0.41757 -0.41200 Alpha virt. eigenvalues -- -0.13004 -0.08113 -0.05208 -0.03171 -0.02479 Alpha virt. eigenvalues -- 0.04610 0.07160 0.07793 0.08398 0.09747 Alpha virt. eigenvalues -- 0.11494 0.14560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.743879 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.230867 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.233634 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.723434 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.821751 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823659 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 O 6.119823 0.000000 0.000000 8 O 0.000000 6.031979 0.000000 9 O 0.000000 0.000000 6.270974 Mulliken atomic charges: 1 1 C 0.256121 2 C -0.230867 3 C -0.233634 4 C 0.276566 5 H 0.178249 6 H 0.176341 7 O -0.119823 8 O -0.031979 9 O -0.270974 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256121 2 C -0.052618 3 C -0.057292 4 C 0.276566 7 O -0.119823 8 O -0.031979 9 O -0.270974 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8254 Y= 4.1469 Z= 1.1105 Tot= 4.3716 N-N= 1.536420502463D+02 E-N=-2.585673512687D+02 KE=-2.140082346348D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.088279986 0.007365756 -0.013117301 2 6 -0.153979198 0.040328864 0.034607508 3 6 0.075224166 -0.120673736 0.066993557 4 6 0.027541520 -0.078819645 -0.016181961 5 1 0.025272243 0.004888860 -0.028885844 6 1 -0.001055114 0.018575969 -0.031651494 7 8 0.032654451 -0.003901664 0.003676205 8 8 -0.004175180 0.009988402 -0.000014994 9 8 0.086797097 0.122247196 -0.015425675 ------------------------------------------------------------------- Cartesian Forces: Max 0.153979198 RMS 0.058774064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.132279881 RMS 0.037119671 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00325 0.00425 0.00443 0.00475 0.02839 Eigenvalues --- 0.03404 0.03603 0.04653 0.09069 0.11060 Eigenvalues --- 0.23883 0.24848 0.24955 0.24984 0.29102 Eigenvalues --- 0.29225 0.30168 0.30170 0.30180 0.31644 Eigenvalues --- 0.31684 RFO step: Lambda=-1.38029577D-01 EMin= 3.25408230D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.05843406 RMS(Int)= 0.00185098 Iteration 2 RMS(Cart)= 0.00173150 RMS(Int)= 0.00055497 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00055496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87590 -0.03471 0.00000 -0.04305 -0.04303 2.83287 R2 5.02294 -0.01082 0.00000 -0.03517 -0.03517 4.98777 R3 2.87589 -0.11288 0.00000 -0.13742 -0.13752 2.73837 R4 2.87612 -0.13228 0.00000 -0.16430 -0.16419 2.71193 R5 2.11501 -0.01112 0.00000 -0.01323 -0.01323 2.10177 R6 2.87623 -0.04392 0.00000 -0.05462 -0.05457 2.82166 R7 2.11426 -0.01114 0.00000 -0.01325 -0.01325 2.10101 R8 4.42513 -0.03307 0.00000 -0.09690 -0.09690 4.32823 R9 2.87645 -0.11290 0.00000 -0.13765 -0.13774 2.73871 A1 2.42414 0.00558 0.00000 0.00888 0.00865 2.43279 A2 1.88391 -0.01178 0.00000 -0.01809 -0.01791 1.86601 A3 1.97461 0.00642 0.00000 0.00997 0.00974 1.98435 A4 1.88345 0.00205 0.00000 0.00455 0.00416 1.88761 A5 1.92567 0.01507 0.00000 0.04548 0.04403 1.96970 A6 1.92557 0.01228 0.00000 0.04111 0.03946 1.96503 A7 1.88424 -0.00115 0.00000 0.00016 -0.00019 1.88405 A8 1.92871 0.01266 0.00000 0.04191 0.04031 1.96902 A9 1.92944 0.01648 0.00000 0.04743 0.04609 1.97553 A10 2.38290 0.00293 0.00000 0.00484 0.00466 2.38756 A11 1.88449 -0.00600 0.00000 -0.01051 -0.01023 1.87426 A12 2.01434 0.00283 0.00000 0.00491 0.00471 2.01905 A13 1.88415 0.01680 0.00000 0.02386 0.02409 1.90824 D1 3.08892 -0.00917 0.00000 -0.02891 -0.02914 3.05977 D2 -1.08931 0.01605 0.00000 0.05117 0.05156 -1.03775 D3 -0.09210 -0.00090 0.00000 -0.00071 -0.00077 -0.09287 D4 2.01286 0.02433 0.00000 0.07938 0.07993 2.09280 D5 0.07160 0.00215 0.00000 0.00566 0.00588 0.07748 D6 -3.09817 0.00817 0.00000 0.02598 0.02621 -3.07196 D7 0.07741 -0.00144 0.00000 -0.00518 -0.00517 0.07224 D8 2.18943 0.02567 0.00000 0.07834 0.07889 2.26832 D9 -2.02761 -0.02842 0.00000 -0.08800 -0.08858 -2.11619 D10 0.08440 -0.00130 0.00000 -0.00447 -0.00451 0.07989 D11 -3.11158 0.00752 0.00000 0.02470 0.02487 -3.08671 D12 -0.03317 0.00223 0.00000 0.00820 0.00820 -0.02497 D13 1.06004 -0.01722 0.00000 -0.05541 -0.05581 1.00424 D14 -2.14474 -0.02251 0.00000 -0.07191 -0.07247 -2.21721 D15 -0.02374 -0.00398 0.00000 -0.01021 -0.01039 -0.03413 D16 3.06974 -0.00792 0.00000 -0.02263 -0.02291 3.04683 Item Value Threshold Converged? Maximum Force 0.132280 0.000450 NO RMS Force 0.037120 0.000300 NO Maximum Displacement 0.162810 0.001800 NO RMS Displacement 0.058973 0.001200 NO Predicted change in Energy=-6.302915D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263283 0.760064 0.020803 2 6 0 0.191833 2.188380 0.028097 3 6 0 -0.965848 3.027147 -0.097349 4 6 0 -2.173696 2.149405 -0.083352 5 1 0 0.807849 2.440945 0.919021 6 1 0 -1.000434 3.831715 0.669195 7 8 0 -4.437426 2.420860 -0.301924 8 8 0 0.765239 -1.670686 0.031504 9 8 0 -1.712236 0.779281 0.017565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499089 0.000000 3 C 2.376388 1.435093 0.000000 4 C 2.364486 2.368473 1.493159 0.000000 5 H 2.186202 1.112210 2.126650 3.159012 0.000000 6 H 3.224723 2.129097 1.111807 2.184728 2.294895 7 O 4.503983 4.646827 3.530055 2.290401 5.385538 8 O 2.639416 3.901435 5.008283 4.821164 4.206543 9 O 1.449084 2.368786 2.371328 1.449265 3.150329 6 7 8 9 6 H 0.000000 7 O 3.840117 0.000000 8 O 5.813834 6.627190 0.000000 9 O 3.201349 3.197424 3.484309 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133872 0.181709 -0.025760 2 6 0 0.569337 1.567617 -0.114237 3 6 0 -0.861327 1.465427 -0.161659 4 6 0 -1.225372 0.026169 -0.001880 5 1 0 0.923292 2.231371 0.705006 6 1 0 -1.365586 2.128872 0.574330 7 8 0 -3.145825 -1.221855 -0.017176 8 8 0 3.478593 -1.030224 -0.021247 9 8 0 0.010137 -0.723642 0.106156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3651695 1.2564329 0.9809834 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.0202363873 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = 0.633899127907 A.U. after 47 cycles Convg = 0.9328D-08 -V/T = 1.0293 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059499239 -0.019547652 -0.013435446 2 6 -0.089960285 0.032978245 0.036871418 3 6 0.050855642 -0.062892361 0.057780241 4 6 -0.015695902 -0.060181525 -0.020705417 5 1 0.027117371 0.002844811 -0.025922359 6 1 -0.003740286 0.020351686 -0.028722652 7 8 0.039382760 -0.004472229 0.005239135 8 8 -0.004614610 0.011159987 0.000238362 9 8 0.056154549 0.079759038 -0.011343282 ------------------------------------------------------------------- Cartesian Forces: Max 0.089960285 RMS 0.039849873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.071730039 RMS 0.023518338 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.32D-02 DEPred=-6.30D-02 R= 1.00D+00 SS= 1.41D+00 RLast= 3.51D-01 DXNew= 5.0454D-01 1.0545D+00 Trust test= 1.00D+00 RLast= 3.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00326 0.00426 0.00448 0.00475 0.02654 Eigenvalues --- 0.02865 0.03137 0.04324 0.09483 0.11441 Eigenvalues --- 0.23634 0.24537 0.24925 0.24997 0.25110 Eigenvalues --- 0.29014 0.29820 0.30170 0.31635 0.31677 Eigenvalues --- 0.47142 RFO step: Lambda=-3.44345198D-02 EMin= 3.26364822D-03 Quartic linear search produced a step of 1.13217. Iteration 1 RMS(Cart)= 0.13313569 RMS(Int)= 0.05501713 Iteration 2 RMS(Cart)= 0.03734295 RMS(Int)= 0.01950727 Iteration 3 RMS(Cart)= 0.01741883 RMS(Int)= 0.00643155 Iteration 4 RMS(Cart)= 0.00000701 RMS(Int)= 0.00643155 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00643155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83287 -0.00335 -0.04872 0.08891 0.04101 2.87388 R2 4.98777 -0.01207 -0.03982 -0.12208 -0.16190 4.82588 R3 2.73837 -0.07143 -0.15570 -0.05909 -0.21719 2.52118 R4 2.71193 -0.06689 -0.18589 0.02378 -0.15929 2.55265 R5 2.10177 -0.00510 -0.01498 0.00473 -0.01025 2.09152 R6 2.82166 -0.01013 -0.06178 0.07743 0.01648 2.83814 R7 2.10101 -0.00496 -0.01500 0.00557 -0.00943 2.09158 R8 4.32823 -0.03995 -0.10971 -0.38979 -0.49950 3.82873 R9 2.73871 -0.07173 -0.15594 -0.06137 -0.21964 2.51907 A1 2.43279 0.00323 0.00979 0.00386 0.01109 2.44388 A2 1.86601 -0.00702 -0.02027 -0.00825 -0.02646 1.83955 A3 1.98435 0.00385 0.01103 0.00484 0.01308 1.99743 A4 1.88761 -0.00253 0.00471 -0.01798 -0.01645 1.87117 A5 1.96970 0.01227 0.04985 0.06213 0.09388 2.06358 A6 1.96503 0.01455 0.04468 0.12002 0.14751 2.11254 A7 1.88405 -0.00459 -0.00022 -0.01838 -0.02316 1.86089 A8 1.96902 0.01476 0.04563 0.12281 0.15024 2.11926 A9 1.97553 0.01383 0.05218 0.07234 0.10517 2.08069 A10 2.38756 0.00141 0.00528 0.00182 0.00555 2.39311 A11 1.87426 -0.00269 -0.01159 -0.00191 -0.01042 1.86384 A12 2.01905 0.00101 0.00533 0.00020 0.00370 2.02276 A13 1.90824 0.01672 0.02727 0.04587 0.07340 1.98164 D1 3.05977 -0.00909 -0.03300 -0.06290 -0.09601 2.96377 D2 -1.03775 0.01637 0.05837 0.12201 0.18223 -0.85552 D3 -0.09287 -0.00083 -0.00087 -0.00283 -0.00217 -0.09503 D4 2.09280 0.02464 0.09050 0.18208 0.27607 2.36886 D5 0.07748 0.00301 0.00666 0.03665 0.04503 0.12251 D6 -3.07196 0.00890 0.02967 0.07936 0.11127 -2.96069 D7 0.07224 -0.00194 -0.00586 -0.03037 -0.03564 0.03659 D8 2.26832 0.02286 0.08932 0.13568 0.23265 2.50097 D9 -2.11619 -0.02602 -0.10028 -0.18077 -0.28816 -2.40435 D10 0.07989 -0.00121 -0.00511 -0.01472 -0.01986 0.06003 D11 -3.08671 0.00754 0.02816 0.04808 0.07647 -3.01024 D12 -0.02497 0.00289 0.00928 0.04990 0.05835 0.03337 D13 1.00424 -0.01786 -0.06318 -0.14820 -0.21348 0.79076 D14 -2.21721 -0.02252 -0.08205 -0.14638 -0.23160 -2.44881 D15 -0.03413 -0.00456 -0.01176 -0.05457 -0.06787 -0.10200 D16 3.04683 -0.00802 -0.02593 -0.05308 -0.08131 2.96552 Item Value Threshold Converged? Maximum Force 0.071730 0.000450 NO RMS Force 0.023518 0.000300 NO Maximum Displacement 0.536387 0.001800 NO RMS Displacement 0.165094 0.001200 NO Predicted change in Energy=-8.710388D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364136 0.763798 0.092152 2 6 0 0.115610 2.206418 0.130845 3 6 0 -0.976133 2.993830 0.017947 4 6 0 -2.163506 2.076059 -0.041100 5 1 0 0.937485 2.466452 0.825018 6 1 0 -1.058530 3.948880 0.571236 7 8 0 -4.153582 2.243317 -0.382577 8 8 0 0.571211 -1.605307 -0.092431 9 8 0 -1.696421 0.833664 0.082471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520791 0.000000 3 C 2.313674 1.350802 0.000000 4 C 2.231035 2.289307 1.501880 0.000000 5 H 2.265025 1.106785 2.142762 3.243257 0.000000 6 H 3.294913 2.146794 1.106815 2.259067 2.499216 7 O 4.095637 4.300112 3.289357 2.026076 5.237084 8 O 2.553743 3.845344 4.853712 4.586259 4.189879 9 O 1.334151 2.273819 2.278003 1.333036 3.186666 6 7 8 9 6 H 0.000000 7 O 3.660335 0.000000 8 O 5.826277 6.100800 0.000000 9 O 3.217199 2.870720 3.334865 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040951 0.189789 0.034167 2 6 0 0.424407 1.572934 -0.105798 3 6 0 -0.916183 1.411141 -0.141941 4 6 0 -1.176205 -0.058536 0.025638 5 1 0 0.883333 2.409896 0.454429 6 1 0 -1.598390 2.138632 0.338049 7 8 0 -2.770871 -1.304562 -0.071529 8 8 0 3.320026 -0.957116 -0.075521 9 8 0 0.010500 -0.643384 0.188941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4230146 1.4617222 1.1055082 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.4192709856 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = 0.550770377808 A.U. after 44 cycles Convg = 0.6322D-08 -V/T = 1.0250 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049611007 -0.024516620 -0.009528254 2 6 0.002176184 -0.003923667 0.038677061 3 6 -0.010662230 0.010093082 0.039734848 4 6 -0.102018765 0.047092773 -0.035759372 5 1 0.013869173 -0.000861316 -0.025019821 6 1 -0.003758543 0.007822398 -0.024985905 7 8 0.088527305 -0.007016976 0.017170636 8 8 -0.005798997 0.015060141 0.001544604 9 8 -0.031945135 -0.043749814 -0.001833797 ------------------------------------------------------------------- Cartesian Forces: Max 0.102018765 RMS 0.035102193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.090427547 RMS 0.019748336 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.31D-02 DEPred=-8.71D-02 R= 9.54D-01 SS= 1.41D+00 RLast= 9.28D-01 DXNew= 8.4853D-01 2.7849D+00 Trust test= 9.54D-01 RLast= 9.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.00440 0.00474 0.00480 0.01102 Eigenvalues --- 0.01825 0.02692 0.03210 0.11196 0.12777 Eigenvalues --- 0.23078 0.24808 0.24890 0.24929 0.28821 Eigenvalues --- 0.29691 0.30136 0.31396 0.31665 0.35663 Eigenvalues --- 0.93904 RFO step: Lambda=-8.88048996D-02 EMin= 3.39952459D-03 Quartic linear search produced a step of 0.67559. Iteration 1 RMS(Cart)= 0.10732060 RMS(Int)= 0.11839194 Iteration 2 RMS(Cart)= 0.03883307 RMS(Int)= 0.08264562 Iteration 3 RMS(Cart)= 0.03066484 RMS(Int)= 0.05081602 Iteration 4 RMS(Cart)= 0.03054913 RMS(Int)= 0.02099898 Iteration 5 RMS(Cart)= 0.01579651 RMS(Int)= 0.01262736 Iteration 6 RMS(Cart)= 0.00000601 RMS(Int)= 0.01262736 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.01262736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87388 0.01035 0.02771 -0.00330 0.02689 2.90077 R2 4.82588 -0.01621 -0.10938 -0.10436 -0.21373 4.61214 R3 2.52118 0.04119 -0.14673 0.07037 -0.08279 2.43839 R4 2.55265 0.02456 -0.10761 0.00102 -0.09892 2.45373 R5 2.09152 -0.00560 -0.00693 -0.01763 -0.02455 2.06697 R6 2.83814 0.00495 0.01113 -0.01806 -0.00499 2.83315 R7 2.09158 -0.00546 -0.00637 -0.01744 -0.02381 2.06777 R8 3.82873 -0.09043 -0.33746 -0.55202 -0.88948 2.93925 R9 2.51907 0.04244 -0.14839 0.07356 -0.08132 2.43775 A1 2.44388 -0.00015 0.00749 0.00166 0.00411 2.44799 A2 1.83955 -0.00005 -0.01788 -0.00628 -0.02003 1.81952 A3 1.99743 -0.00016 0.00884 0.00196 0.00546 2.00289 A4 1.87117 0.00541 -0.01111 0.01920 0.00334 1.87451 A5 2.06358 0.00155 0.06342 0.03097 0.05672 2.12030 A6 2.11254 0.00676 0.09966 0.04202 0.10746 2.22000 A7 1.86089 0.00347 -0.01565 0.01225 -0.01012 1.85077 A8 2.11926 0.00775 0.10150 0.04497 0.11100 2.23026 A9 2.08069 0.00191 0.07105 0.03055 0.06251 2.14320 A10 2.39311 -0.00165 0.00375 -0.00289 -0.00218 2.39094 A11 1.86384 0.00298 -0.00704 0.00312 0.00179 1.86563 A12 2.02276 -0.00151 0.00250 -0.00201 -0.00273 2.02003 A13 1.98164 -0.01208 0.04959 -0.02886 0.01935 2.00099 D1 2.96377 -0.00704 -0.06486 -0.04612 -0.10974 2.85402 D2 -0.85552 0.01245 0.12311 0.08190 0.20500 -0.65052 D3 -0.09503 -0.00060 -0.00146 0.00100 0.00105 -0.09398 D4 2.36886 0.01890 0.18651 0.12902 0.31580 2.68466 D5 0.12251 0.00146 0.03042 0.00274 0.03436 0.15686 D6 -2.96069 0.00600 0.07517 0.03588 0.11182 -2.84887 D7 0.03659 -0.00117 -0.02408 -0.00602 -0.02917 0.00742 D8 2.50097 0.01635 0.15718 0.11811 0.28844 2.78940 D9 -2.40435 -0.01887 -0.19468 -0.13287 -0.33993 -2.74428 D10 0.06003 -0.00136 -0.01342 -0.00875 -0.02232 0.03770 D11 -3.01024 0.00553 0.05166 0.03542 0.08585 -2.92439 D12 0.03337 0.00303 0.03942 0.01045 0.04893 0.08230 D13 0.79076 -0.01420 -0.14422 -0.09229 -0.23634 0.55442 D14 -2.44881 -0.01670 -0.15647 -0.11727 -0.27326 -2.72207 D15 -0.10200 -0.00251 -0.04585 -0.00767 -0.05465 -0.15665 D16 2.96552 -0.00447 -0.05493 -0.02669 -0.08260 2.88292 Item Value Threshold Converged? Maximum Force 0.090428 0.000450 NO RMS Force 0.019748 0.000300 NO Maximum Displacement 0.872480 0.001800 NO RMS Displacement 0.187429 0.001200 NO Predicted change in Energy=-9.639783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449911 0.750357 0.168721 2 6 0 0.024018 2.208251 0.247622 3 6 0 -1.025531 2.964395 0.135003 4 6 0 -2.192843 2.034389 -0.007086 5 1 0 0.984437 2.473077 0.699113 6 1 0 -1.134287 4.009938 0.438842 7 8 0 -3.691886 2.143572 -0.407294 8 8 0 0.434972 -1.492965 -0.207060 9 8 0 -1.736974 0.836098 0.135699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535021 0.000000 3 C 2.287890 1.298457 0.000000 4 C 2.171971 2.238208 1.499239 0.000000 5 H 2.303570 1.093792 2.144664 3.284246 0.000000 6 H 3.341587 2.150421 1.094215 2.285210 2.630338 7 O 3.575366 3.773730 2.842056 1.555383 4.816711 8 O 2.440640 3.751616 4.702992 4.403138 4.105186 9 O 1.290338 2.235269 2.244060 1.290002 3.225402 6 7 8 9 6 H 0.000000 7 O 3.277282 0.000000 8 O 5.758620 5.504130 0.000000 9 O 3.244748 2.413713 3.203025 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957249 0.220034 0.102087 2 6 0 0.203329 1.546055 -0.069844 3 6 0 -1.064660 1.269388 -0.110471 4 6 0 -1.169168 -0.218393 0.042188 5 1 0 0.663253 2.502947 0.193234 6 1 0 -1.904617 1.944948 0.077667 7 8 0 -2.267846 -1.305319 -0.133069 8 8 0 3.203511 -0.705566 -0.130936 9 8 0 0.024443 -0.657915 0.257172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8957664 1.7187979 1.2851433 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 166.0387119980 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = 0.374158808843 A.U. after 32 cycles Convg = 0.7215D-08 -V/T = 1.0165 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.096554207 -0.022512113 -0.001406848 2 6 0.074220022 -0.046610704 0.027827429 3 6 -0.070202730 0.064678702 0.012304397 4 6 -0.298628724 0.150494969 -0.090903236 5 1 0.007648759 -0.001897592 -0.013988927 6 1 -0.004168722 0.004202308 -0.013411040 7 8 0.259370364 -0.017095187 0.072323187 8 8 -0.008572692 0.021888529 0.004365892 9 8 -0.056220485 -0.153148912 0.002889146 ------------------------------------------------------------------- Cartesian Forces: Max 0.298628724 RMS 0.095859722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.269784396 RMS 0.054869636 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.77D-01 DEPred=-9.64D-02 R= 1.83D+00 SS= 1.41D+00 RLast= 1.19D+00 DXNew= 1.4270D+00 3.5644D+00 Trust test= 1.83D+00 RLast= 1.19D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.23056 0.00358 0.00459 0.00499 0.00580 Eigenvalues --- 0.00802 0.00875 0.02804 0.14047 0.14678 Eigenvalues --- 0.22710 0.24555 0.24687 0.24792 0.27784 Eigenvalues --- 0.29221 0.29661 0.31150 0.31664 0.33009 Eigenvalues --- 0.58853 RFO step: Lambda=-4.35282302D-01 EMin=-2.30558674D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05287407 RMS(Int)= 0.12590456 Iteration 2 RMS(Cart)= 0.02980127 RMS(Int)= 0.09328695 Iteration 3 RMS(Cart)= 0.03054388 RMS(Int)= 0.06084323 Iteration 4 RMS(Cart)= 0.03053752 RMS(Int)= 0.02840009 Iteration 5 RMS(Cart)= 0.02672830 RMS(Int)= 0.00030172 Iteration 6 RMS(Cart)= 0.00002209 RMS(Int)= 0.00029979 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90077 0.01611 0.00000 -0.00296 -0.00298 2.89779 R2 4.61214 -0.02390 0.00000 -0.06836 -0.06836 4.54379 R3 2.43839 0.09004 0.00000 0.06894 0.06937 2.50776 R4 2.45373 0.10190 0.00000 0.13126 0.13081 2.58454 R5 2.06697 0.00048 0.00000 -0.00026 -0.00026 2.06671 R6 2.83315 0.00710 0.00000 -0.03296 -0.03320 2.79995 R7 2.06777 0.00071 0.00000 0.00026 0.00026 2.06802 R8 2.93925 -0.26978 0.00000 -0.97429 -0.97429 1.96496 R9 2.43775 0.14167 0.00000 0.24256 0.24287 2.68063 A1 2.44799 -0.00608 0.00000 -0.01493 -0.01509 2.43290 A2 1.81952 0.01192 0.00000 0.02885 0.02924 1.84876 A3 2.00289 -0.00624 0.00000 -0.01478 -0.01503 1.98786 A4 1.87451 0.01182 0.00000 0.02530 0.02475 1.89925 A5 2.12030 -0.00772 0.00000 -0.01501 -0.01481 2.10549 A6 2.22000 -0.00008 0.00000 -0.00318 -0.00309 2.21690 A7 1.85077 0.00346 0.00000 -0.00417 -0.00493 1.84584 A8 2.23026 0.00452 0.00000 0.01241 0.01269 2.24295 A9 2.14320 -0.00457 0.00000 -0.00299 -0.00272 2.14048 A10 2.39094 -0.00533 0.00000 -0.01413 -0.01414 2.37680 A11 1.86563 0.00647 0.00000 0.01382 0.01385 1.87948 A12 2.02003 -0.00126 0.00000 -0.00030 -0.00034 2.01968 A13 2.00099 -0.03359 0.00000 -0.06250 -0.06159 1.93940 D1 2.85402 -0.00398 0.00000 -0.00612 -0.00584 2.84818 D2 -0.65052 0.00667 0.00000 0.01219 0.01222 -0.63831 D3 -0.09398 -0.00108 0.00000 -0.00003 0.00041 -0.09357 D4 2.68466 0.00957 0.00000 0.01828 0.01846 2.70312 D5 0.15686 -0.00288 0.00000 -0.01207 -0.01184 0.14502 D6 -2.84887 -0.00026 0.00000 -0.00630 -0.00591 -2.85478 D7 0.00742 -0.00107 0.00000 -0.00171 -0.00158 0.00585 D8 2.78940 0.00782 0.00000 0.01223 0.01219 2.80159 D9 -2.74428 -0.01067 0.00000 -0.01874 -0.01853 -2.76281 D10 0.03770 -0.00179 0.00000 -0.00480 -0.00477 0.03293 D11 -2.92439 0.00226 0.00000 0.00228 0.00207 -2.92232 D12 0.08230 0.00123 0.00000 -0.00325 -0.00354 0.07876 D13 0.55442 -0.00829 0.00000 -0.01477 -0.01469 0.53973 D14 -2.72207 -0.00932 0.00000 -0.02030 -0.02029 -2.74237 D15 -0.15665 0.00206 0.00000 0.01039 0.01032 -0.14633 D16 2.88292 0.00077 0.00000 0.00468 0.00451 2.88742 Item Value Threshold Converged? Maximum Force 0.269784 0.000450 NO RMS Force 0.054870 0.000300 NO Maximum Displacement 0.790467 0.001800 NO RMS Displacement 0.148542 0.001200 NO Predicted change in Energy=-4.289554D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476821 0.719822 0.165443 2 6 0 -0.020786 2.181891 0.241832 3 6 0 -1.115473 2.992491 0.118788 4 6 0 -2.275559 2.082532 -0.027904 5 1 0 0.944809 2.442091 0.684555 6 1 0 -1.221819 4.042526 0.408136 7 8 0 -3.273588 2.177747 -0.303733 8 8 0 0.454000 -1.465681 -0.206869 9 8 0 -1.802767 0.753692 0.123313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533443 0.000000 3 C 2.361160 1.367681 0.000000 4 C 2.264910 2.273022 1.481669 0.000000 5 H 2.292754 1.093655 2.206308 3.317778 0.000000 6 H 3.413837 2.220833 1.094352 2.267615 2.707781 7 O 3.188664 3.298239 2.345164 1.039813 4.340676 8 O 2.404468 3.705608 4.737572 4.480215 4.038095 9 O 1.327047 2.286756 2.341926 1.418526 3.273356 6 7 8 9 6 H 0.000000 7 O 2.862502 0.000000 8 O 5.790246 5.213334 0.000000 9 O 3.351874 2.091320 3.182393 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924920 0.235280 0.111641 2 6 0 0.048633 1.484697 -0.038445 3 6 0 -1.262039 1.099232 -0.102531 4 6 0 -1.253079 -0.378008 0.011588 5 1 0 0.432195 2.470901 0.237894 6 1 0 -2.158626 1.699852 0.079115 7 8 0 -1.938335 -1.146054 -0.135861 8 8 0 3.224491 -0.422123 -0.135870 9 8 0 0.085822 -0.784068 0.245414 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7567689 1.7949058 1.3825475 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 169.9816119053 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = 0.298060972917 A.U. after 27 cycles Convg = 0.8086D-08 -V/T = 1.0129 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007631298 -0.014223771 -0.007407902 2 6 -0.012102999 0.006525937 0.020426851 3 6 0.049161254 -0.010774756 0.029835828 4 6 0.462229093 -0.010461945 0.112242759 5 1 0.004158024 -0.000248657 -0.014331215 6 1 0.000354970 -0.000267440 -0.012479332 7 8 -0.548201265 0.063304239 -0.142152012 8 8 -0.011597816 0.028201293 0.005613410 9 8 0.048367441 -0.062054901 0.008251613 ------------------------------------------------------------------- Cartesian Forces: Max 0.548201265 RMS 0.144407607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.569677793 RMS 0.093872622 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.61D-02 DEPred=-4.29D-01 R= 1.77D-01 Trust test= 1.77D-01 RLast= 1.02D+00 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.00460 0.00503 0.00586 0.00779 Eigenvalues --- 0.00840 0.02788 0.14236 0.14788 0.22713 Eigenvalues --- 0.24546 0.24682 0.24743 0.27081 0.29279 Eigenvalues --- 0.29475 0.31191 0.31664 0.33390 0.64226 Eigenvalues --- 0.87167 RFO step: Lambda=-9.45185939D-02 EMin= 3.59644916D-03 Quartic linear search produced a step of -0.32032. Iteration 1 RMS(Cart)= 0.07715294 RMS(Int)= 0.03761239 Iteration 2 RMS(Cart)= 0.03502051 RMS(Int)= 0.00148464 Iteration 3 RMS(Cart)= 0.00018684 RMS(Int)= 0.00147688 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00147688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89779 -0.00702 0.00096 -0.04663 -0.04562 2.85217 R2 4.54379 -0.03099 0.02190 -0.37194 -0.35004 4.19375 R3 2.50776 -0.00402 -0.02222 0.02994 0.00671 2.51447 R4 2.58454 -0.01452 -0.04190 0.06364 0.02275 2.60730 R5 2.06671 -0.00219 0.00008 -0.00490 -0.00482 2.06189 R6 2.79995 0.03612 0.01064 -0.00185 0.00939 2.80934 R7 2.06802 -0.00359 -0.00008 -0.00680 -0.00688 2.06114 R8 1.96496 0.56968 0.31208 0.04817 0.36025 2.32522 R9 2.68063 0.06822 -0.07780 0.35043 0.27196 2.95258 A1 2.43290 -0.00599 0.00483 -0.02917 -0.02464 2.40826 A2 1.84876 0.01137 -0.00936 0.04990 0.04049 1.88925 A3 1.98786 -0.00552 0.00481 -0.02776 -0.02348 1.96439 A4 1.89925 0.00532 -0.00793 0.03862 0.03000 1.92925 A5 2.10549 -0.00253 0.00474 0.00048 0.00110 2.10660 A6 2.21690 0.00008 0.00099 0.00982 0.00654 2.22344 A7 1.84584 0.01756 0.00158 0.02795 0.02948 1.87532 A8 2.24295 -0.00690 -0.00407 0.01540 0.00703 2.24998 A9 2.14048 -0.00731 0.00087 0.00124 -0.00233 2.13815 A10 2.37680 0.00792 0.00453 -0.00239 0.00159 2.37839 A11 1.87948 -0.03494 -0.00444 -0.05163 -0.05487 1.82461 A12 2.01968 0.02718 0.00011 0.05296 0.05241 2.07209 A13 1.93940 0.00043 0.01973 -0.06091 -0.04189 1.89751 D1 2.84818 -0.00117 0.00187 -0.03222 -0.03008 2.81811 D2 -0.63831 0.00669 -0.00391 0.10182 0.09825 -0.54006 D3 -0.09357 -0.00023 -0.00013 0.01845 0.01889 -0.07468 D4 2.70312 0.00764 -0.00591 0.15249 0.14722 2.85034 D5 0.14502 0.00188 0.00379 -0.02891 -0.02510 0.11992 D6 -2.85478 0.00320 0.00189 0.00989 0.01254 -2.84224 D7 0.00585 -0.00293 0.00050 -0.01541 -0.01459 -0.00874 D8 2.80159 0.00695 -0.00390 0.12301 0.11978 2.92137 D9 -2.76281 -0.01089 0.00594 -0.15860 -0.15281 -2.91562 D10 0.03293 -0.00100 0.00153 -0.02017 -0.01844 0.01449 D11 -2.92232 -0.00109 -0.00066 0.00292 0.00181 -2.92051 D12 0.07876 0.00165 0.00113 -0.00426 -0.00337 0.07539 D13 0.53973 -0.00992 0.00471 -0.12839 -0.12375 0.41598 D14 -2.74237 -0.00718 0.00650 -0.13556 -0.12893 -2.87130 D15 -0.14633 -0.00053 -0.00331 0.02529 0.02159 -0.12474 D16 2.88742 0.00104 -0.00144 0.01677 0.01475 2.90218 Item Value Threshold Converged? Maximum Force 0.569678 0.000450 NO RMS Force 0.093873 0.000300 NO Maximum Displacement 0.373179 0.001800 NO RMS Displacement 0.107666 0.001200 NO Predicted change in Energy=-1.709133D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441755 0.680961 0.203153 2 6 0 -0.011861 2.125040 0.291596 3 6 0 -1.101009 2.962815 0.167013 4 6 0 -2.302048 2.107372 -0.022245 5 1 0 0.990723 2.387894 0.632541 6 1 0 -1.169182 4.032536 0.368749 7 8 0 -3.471066 2.279385 -0.365490 8 8 0 0.487667 -1.294596 -0.194784 9 8 0 -1.769472 0.645703 0.123027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509303 0.000000 3 C 2.375454 1.379722 0.000000 4 C 2.355025 2.311659 1.486638 0.000000 5 H 2.269359 1.091105 2.218692 3.368943 0.000000 6 H 3.433602 2.232462 1.090709 2.267711 2.727567 7 O 3.472037 3.524442 2.523451 1.230451 4.573336 8 O 2.219235 3.489986 4.558545 4.402915 3.807659 9 O 1.330599 2.303486 2.412008 1.562440 3.303560 6 7 8 9 6 H 0.000000 7 O 2.985183 0.000000 8 O 5.607232 5.336108 0.000000 9 O 3.448385 2.408939 2.993399 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014081 0.170799 0.130105 2 6 0 0.234889 1.454548 -0.021034 3 6 0 -1.119171 1.195354 -0.075571 4 6 0 -1.295526 -0.277348 0.025128 5 1 0 0.719078 2.420901 0.128071 6 1 0 -1.954021 1.892563 0.005503 7 8 0 -2.213601 -1.077117 -0.152407 8 8 0 3.095333 -0.539509 -0.167982 9 8 0 0.146930 -0.830072 0.259722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6432381 1.7626296 1.3590186 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 167.1270653594 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = 0.200967516877 A.U. after 24 cycles Convg = 0.4737D-08 -V/T = 1.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023058832 -0.025306025 -0.016488048 2 6 -0.023977195 0.016760974 0.012186648 3 6 0.025039008 -0.037241254 0.016161009 4 6 -0.026609980 -0.013490496 -0.021596218 5 1 0.003267882 0.001037801 -0.008709963 6 1 -0.000427415 0.000542845 -0.007565847 7 8 0.053133587 -0.018353424 0.021194500 8 8 -0.020127444 0.044468380 0.010585268 9 8 0.012760390 0.031581198 -0.005767351 ------------------------------------------------------------------- Cartesian Forces: Max 0.053133587 RMS 0.022379278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058958929 RMS 0.017631946 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.71D-02 DEPred=-1.71D-01 R= 5.68D-01 SS= 1.41D+00 RLast= 6.67D-01 DXNew= 2.4000D+00 2.0024D+00 Trust test= 5.68D-01 RLast= 6.67D-01 DXMaxT set to 2.00D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00460 0.00503 0.00589 0.00612 Eigenvalues --- 0.00683 0.02504 0.15296 0.15452 0.22497 Eigenvalues --- 0.24326 0.24410 0.24747 0.25611 0.29253 Eigenvalues --- 0.29475 0.31205 0.31664 0.33461 0.64850 Eigenvalues --- 1.72771 RFO step: Lambda=-3.65070752D-02 EMin= 3.52610967D-03 Quartic linear search produced a step of -0.08355. Iteration 1 RMS(Cart)= 0.05284661 RMS(Int)= 0.06836121 Iteration 2 RMS(Cart)= 0.03067056 RMS(Int)= 0.03591590 Iteration 3 RMS(Cart)= 0.03053118 RMS(Int)= 0.00349249 Iteration 4 RMS(Cart)= 0.00326406 RMS(Int)= 0.00039502 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00039502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85217 -0.00885 0.00381 0.00065 0.00440 2.85657 R2 4.19375 -0.04991 0.02925 -0.64999 -0.62074 3.57301 R3 2.51447 -0.03458 -0.00056 -0.04007 -0.04072 2.47375 R4 2.60730 -0.04132 -0.00190 -0.06753 -0.06936 2.53794 R5 2.06189 0.00053 0.00040 -0.00080 -0.00039 2.06149 R6 2.80934 -0.00674 -0.00078 0.01750 0.01683 2.82617 R7 2.06114 -0.00084 0.00058 -0.00445 -0.00387 2.05727 R8 2.32522 -0.05896 -0.03010 0.02153 -0.00857 2.31664 R9 2.95258 -0.04419 -0.02272 -0.06196 -0.08471 2.86788 A1 2.40826 -0.00621 0.00206 -0.01867 -0.01685 2.39141 A2 1.88925 0.01088 -0.00338 0.03840 0.03471 1.92396 A3 1.96439 -0.00445 0.00196 -0.01261 -0.01077 1.95362 A4 1.92925 -0.01078 -0.00251 -0.03523 -0.03766 1.89159 A5 2.10660 0.00623 -0.00009 0.01705 0.01693 2.12353 A6 2.22344 0.00544 -0.00055 0.02892 0.02842 2.25186 A7 1.87532 0.00116 -0.00246 0.01231 0.01005 1.88537 A8 2.24998 0.00115 -0.00059 0.01126 0.01059 2.26058 A9 2.13815 -0.00140 0.00020 -0.01398 -0.01391 2.12423 A10 2.37839 0.01089 -0.00013 0.03834 0.03765 2.41604 A11 1.82461 0.00361 0.00458 0.00467 0.00874 1.83335 A12 2.07209 -0.01418 -0.00438 -0.03561 -0.04071 2.03138 A13 1.89751 -0.00501 0.00350 -0.02507 -0.02170 1.87581 D1 2.81811 0.00091 0.00251 0.02386 0.02628 2.84439 D2 -0.54006 0.00545 -0.00821 0.07509 0.06662 -0.47343 D3 -0.07468 -0.00057 -0.00158 -0.01809 -0.01952 -0.09421 D4 2.85034 0.00397 -0.01230 0.03314 0.02082 2.87116 D5 0.11992 0.00120 0.00210 0.03306 0.03507 0.15499 D6 -2.84224 0.00106 -0.00105 0.00592 0.00437 -2.83787 D7 -0.00874 -0.00024 0.00122 -0.00661 -0.00545 -0.01419 D8 2.92137 0.00435 -0.01001 0.04228 0.03246 2.95383 D9 -2.91562 -0.00506 0.01277 -0.05942 -0.04690 -2.96252 D10 0.01449 -0.00047 0.00154 -0.01053 -0.00899 0.00550 D11 -2.92051 -0.00049 -0.00015 -0.03716 -0.03807 -2.95858 D12 0.07539 0.00089 0.00028 0.02489 0.02539 0.10078 D13 0.41598 -0.00507 0.01034 -0.08567 -0.07572 0.34026 D14 -2.87130 -0.00369 0.01077 -0.02362 -0.01227 -2.88357 D15 -0.12474 -0.00068 -0.00180 -0.03394 -0.03490 -0.15964 D16 2.90218 0.00261 -0.00123 0.02163 0.01889 2.92107 Item Value Threshold Converged? Maximum Force 0.058959 0.000450 NO RMS Force 0.017632 0.000300 NO Maximum Displacement 0.542771 0.001800 NO RMS Displacement 0.111849 0.001200 NO Predicted change in Energy=-3.176289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459469 0.679220 0.180300 2 6 0 0.006785 2.111996 0.301878 3 6 0 -1.061741 2.916694 0.181834 4 6 0 -2.265195 2.057544 -0.042246 5 1 0 1.020674 2.359358 0.619516 6 1 0 -1.148629 3.985544 0.369426 7 8 0 -3.441045 2.191538 -0.362074 8 8 0 0.326436 -1.007374 -0.155418 9 8 0 -1.765818 0.632591 0.110344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511629 0.000000 3 C 2.317116 1.343018 0.000000 4 C 2.282532 2.298539 1.495545 0.000000 5 H 2.281798 1.090896 2.199691 3.365406 0.000000 6 H 3.382675 2.202209 1.088659 2.265695 2.722665 7 O 3.386897 3.512078 2.546130 1.225915 4.571501 8 O 1.890754 3.168874 4.176013 4.015356 3.523829 9 O 1.309052 2.316775 2.391226 1.517614 3.317457 6 7 8 9 6 H 0.000000 7 O 3.001453 0.000000 8 O 5.232638 4.946682 0.000000 9 O 3.419113 2.336639 2.671637 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027650 0.099791 0.102502 2 6 0 0.344994 1.443458 -0.013958 3 6 0 -0.982170 1.241989 -0.055719 4 6 0 -1.228825 -0.231587 0.010525 5 1 0 0.894303 2.377674 0.110757 6 1 0 -1.794965 1.962213 0.020567 7 8 0 -2.162579 -1.012615 -0.134270 8 8 0 2.766429 -0.595545 -0.158469 9 8 0 0.137496 -0.849564 0.243811 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6725289 2.0444792 1.5192709 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 170.5129172356 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = 0.142047116289 A.U. after 20 cycles Convg = 0.2333D-08 -V/T = 1.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056095673 -0.096443367 -0.026528626 2 6 0.008929327 -0.019308816 0.012298448 3 6 -0.013489035 -0.004132570 0.006893462 4 6 -0.031089011 -0.006272036 -0.011771769 5 1 0.003791360 -0.000539387 -0.006855908 6 1 -0.001110357 0.003449711 -0.006242456 7 8 0.045527238 -0.009870053 0.015534633 8 8 -0.051434134 0.115519375 0.025963488 9 8 -0.017221062 0.017597143 -0.009291272 ------------------------------------------------------------------- Cartesian Forces: Max 0.115519375 RMS 0.036018882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.129034751 RMS 0.023113429 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.89D-02 DEPred=-3.18D-02 R= 1.86D+00 SS= 1.41D+00 RLast= 6.54D-01 DXNew= 3.3676D+00 1.9618D+00 Trust test= 1.86D+00 RLast= 6.54D-01 DXMaxT set to 2.00D+00 ITU= 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.17027 0.00367 0.00439 0.00477 0.00544 Eigenvalues --- 0.00566 0.00621 0.11848 0.15493 0.15815 Eigenvalues --- 0.22654 0.24214 0.24557 0.25132 0.27509 Eigenvalues --- 0.29038 0.31168 0.31650 0.32259 0.46149 Eigenvalues --- 1.53704 RFO step: Lambda=-2.36945134D-01 EMin=-1.70274079D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04697265 RMS(Int)= 0.12813476 Iteration 2 RMS(Cart)= 0.03047482 RMS(Int)= 0.09569092 Iteration 3 RMS(Cart)= 0.03052705 RMS(Int)= 0.06324717 Iteration 4 RMS(Cart)= 0.03052523 RMS(Int)= 0.03080347 Iteration 5 RMS(Cart)= 0.02897931 RMS(Int)= 0.00008935 Iteration 6 RMS(Cart)= 0.00002954 RMS(Int)= 0.00008096 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85657 -0.01519 0.00000 -0.07511 -0.07502 2.78155 R2 3.57301 -0.12903 0.00000 -0.98963 -0.98963 2.58337 R3 2.47375 0.00669 0.00000 0.10160 0.10165 2.57539 R4 2.53794 0.01053 0.00000 0.14184 0.14186 2.67980 R5 2.06149 0.00141 0.00000 0.00366 0.00366 2.06516 R6 2.82617 -0.00472 0.00000 -0.01805 -0.01813 2.80804 R7 2.05727 0.00240 0.00000 0.01259 0.01259 2.06986 R8 2.31664 -0.04880 0.00000 0.00080 0.00080 2.31745 R9 2.86788 -0.02259 0.00000 -0.00296 -0.00304 2.86484 A1 2.39141 -0.00590 0.00000 -0.01708 -0.01715 2.37426 A2 1.92396 0.00485 0.00000 -0.00313 -0.00302 1.92094 A3 1.95362 0.00116 0.00000 0.02061 0.02058 1.97420 A4 1.89159 -0.00735 0.00000 -0.00670 -0.00664 1.88495 A5 2.12353 0.00280 0.00000 -0.00398 -0.00408 2.11945 A6 2.25186 0.00516 0.00000 0.01307 0.01303 2.26488 A7 1.88537 0.00019 0.00000 0.00087 0.00079 1.88616 A8 2.26058 0.00199 0.00000 0.00642 0.00644 2.26701 A9 2.12423 -0.00172 0.00000 -0.00595 -0.00591 2.11832 A10 2.41604 0.00381 0.00000 -0.00956 -0.00952 2.40651 A11 1.83335 0.00346 0.00000 -0.00078 -0.00100 1.83234 A12 2.03138 -0.00729 0.00000 0.00912 0.00914 2.04052 A13 1.87581 -0.00091 0.00000 0.01287 0.01282 1.88862 D1 2.84439 0.00182 0.00000 0.01172 0.01169 2.85608 D2 -0.47343 0.00556 0.00000 0.02602 0.02592 -0.44751 D3 -0.09421 0.00050 0.00000 0.00597 0.00590 -0.08831 D4 2.87116 0.00424 0.00000 0.02027 0.02013 2.89129 D5 0.15499 -0.00058 0.00000 -0.01280 -0.01287 0.14212 D6 -2.83787 -0.00053 0.00000 -0.01299 -0.01317 -2.85104 D7 -0.01419 0.00088 0.00000 0.00865 0.00860 -0.00559 D8 2.95383 0.00379 0.00000 0.01676 0.01678 2.97061 D9 -2.96252 -0.00274 0.00000 -0.00451 -0.00465 -2.96717 D10 0.00550 0.00017 0.00000 0.00360 0.00353 0.00903 D11 -2.95858 -0.00010 0.00000 0.00514 0.00509 -2.95349 D12 0.10078 -0.00086 0.00000 -0.01502 -0.01503 0.08575 D13 0.34026 -0.00316 0.00000 -0.00361 -0.00366 0.33660 D14 -2.88357 -0.00392 0.00000 -0.02377 -0.02378 -2.90735 D15 -0.15964 0.00160 0.00000 0.01864 0.01868 -0.14096 D16 2.92107 0.00152 0.00000 0.00279 0.00264 2.92371 Item Value Threshold Converged? Maximum Force 0.129035 0.000450 NO RMS Force 0.023113 0.000300 NO Maximum Displacement 0.802329 0.001800 NO RMS Displacement 0.152579 0.001200 NO Predicted change in Energy=-2.151891D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405093 0.629513 0.163731 2 6 0 0.059175 2.019900 0.297361 3 6 0 -1.068240 2.871744 0.177909 4 6 0 -2.266947 2.021630 -0.042236 5 1 0 1.081303 2.252270 0.606468 6 1 0 -1.158287 3.947750 0.361860 7 8 0 -3.441592 2.170569 -0.361510 8 8 0 0.176781 -0.582799 -0.082402 9 8 0 -1.765103 0.596534 0.082379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471930 0.000000 3 C 2.338283 1.418088 0.000000 4 C 2.333863 2.350782 1.485953 0.000000 5 H 2.244712 1.092835 2.277706 3.418302 0.000000 6 H 3.408410 2.281004 1.095324 2.258840 2.819618 7 O 3.445441 3.565415 2.532868 1.226340 4.626039 8 O 1.367062 2.632887 3.681265 3.571621 3.054558 9 O 1.362840 2.323829 2.381455 1.516007 3.334390 6 7 8 9 6 H 0.000000 7 O 2.982469 0.000000 8 O 4.744013 4.555389 0.000000 9 O 3.417161 2.342060 2.277914 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132146 -0.048611 0.068532 2 6 0 0.637472 1.335452 -0.010502 3 6 0 -0.779818 1.293634 -0.033149 4 6 0 -1.199853 -0.130570 0.024026 5 1 0 1.309859 2.188698 0.108468 6 1 0 -1.508084 2.106913 0.055965 7 8 0 -2.229188 -0.781817 -0.118299 8 8 0 2.324999 -0.680968 -0.146144 9 8 0 0.086507 -0.911595 0.207209 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1137226 2.3368965 1.7059923 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 174.5269663777 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.704066533577E-01 A.U. after 16 cycles Convg = 0.3291D-08 -V/T = 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.074960298 -0.173440508 -0.052647679 2 6 -0.051184470 0.044572365 0.008258811 3 6 0.050352102 -0.046909980 0.015806409 4 6 0.000333716 -0.031405361 -0.010519878 5 1 -0.001353113 0.003796882 -0.007105252 6 1 0.004047214 -0.003956411 -0.006233753 7 8 0.039649598 -0.010800634 0.015115506 8 8 -0.082096395 0.185485110 0.044184828 9 8 -0.034708949 0.032658537 -0.006858993 ------------------------------------------------------------------- Cartesian Forces: Max 0.185485110 RMS 0.059845485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.207386996 RMS 0.038122599 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.12D-01 DEPred=-2.15D-01 R= 9.87D-01 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 3.3676D+00 3.0306D+00 Trust test= 9.87D-01 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.14218 0.00355 0.00442 0.00476 0.00534 Eigenvalues --- 0.00554 0.00609 0.06823 0.15470 0.15577 Eigenvalues --- 0.21818 0.23811 0.24445 0.24613 0.25427 Eigenvalues --- 0.28946 0.30933 0.31645 0.31949 0.44980 Eigenvalues --- 1.54671 RFO step: Lambda=-3.12564047D-01 EMin=-1.42184077D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08072687 RMS(Int)= 0.11524959 Iteration 2 RMS(Cart)= 0.04361596 RMS(Int)= 0.08031158 Iteration 3 RMS(Cart)= 0.03052708 RMS(Int)= 0.04787422 Iteration 4 RMS(Cart)= 0.03051965 RMS(Int)= 0.01546483 Iteration 5 RMS(Cart)= 0.01449778 RMS(Int)= 0.00125067 Iteration 6 RMS(Cart)= 0.00000817 RMS(Int)= 0.00125059 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78155 0.00069 0.00000 0.05787 0.05565 2.83719 R2 2.58337 -0.20739 0.00000 -0.89405 -0.89405 1.68933 R3 2.57539 0.00153 0.00000 0.01374 0.01208 2.58748 R4 2.67980 -0.07989 0.00000 -0.35037 -0.35013 2.32967 R5 2.06516 -0.00247 0.00000 -0.01035 -0.01035 2.05481 R6 2.80804 -0.00474 0.00000 0.02791 0.03024 2.83828 R7 2.06986 -0.00527 0.00000 -0.02508 -0.02508 2.04478 R8 2.31745 -0.04323 0.00000 -0.05043 -0.05043 2.26701 R9 2.86484 -0.05092 0.00000 -0.21676 -0.21548 2.64936 A1 2.37426 -0.01040 0.00000 -0.04610 -0.04472 2.32954 A2 1.92094 0.00586 0.00000 0.03597 0.03269 1.95364 A3 1.97420 0.00519 0.00000 0.01408 0.01569 1.98988 A4 1.88495 -0.00312 0.00000 -0.02667 -0.02824 1.85671 A5 2.11945 0.00612 0.00000 0.03362 0.03441 2.15386 A6 2.26488 -0.00239 0.00000 -0.00526 -0.00449 2.26039 A7 1.88616 0.00481 0.00000 0.02338 0.02551 1.91167 A8 2.26701 -0.00498 0.00000 -0.02199 -0.02306 2.24395 A9 2.11832 0.00066 0.00000 0.00023 -0.00087 2.11745 A10 2.40651 -0.00035 0.00000 0.01062 0.00901 2.41552 A11 1.83234 0.01459 0.00000 0.06756 0.07064 1.90298 A12 2.04052 -0.01402 0.00000 -0.07635 -0.07804 1.96249 A13 1.88862 -0.02232 0.00000 -0.10248 -0.10291 1.78571 D1 2.85608 0.00396 0.00000 0.02054 0.01987 2.87595 D2 -0.44751 0.00711 0.00000 0.02904 0.02862 -0.41889 D3 -0.08831 -0.00174 0.00000 -0.01178 -0.01156 -0.09987 D4 2.89129 0.00141 0.00000 -0.00329 -0.00281 2.88847 D5 0.14212 0.00055 0.00000 0.01092 0.01059 0.15271 D6 -2.85104 -0.00177 0.00000 -0.00523 -0.00636 -2.85740 D7 -0.00559 0.00128 0.00000 0.00355 0.00375 -0.00184 D8 2.97061 0.00495 0.00000 0.01587 0.01601 2.98662 D9 -2.96717 -0.00328 0.00000 -0.01045 -0.01033 -2.97751 D10 0.00903 0.00039 0.00000 0.00187 0.00193 0.01096 D11 -2.95349 -0.00109 0.00000 -0.00858 -0.00880 -2.96229 D12 0.08575 0.00132 0.00000 0.01252 0.01315 0.09889 D13 0.33660 -0.00369 0.00000 -0.01684 -0.01723 0.31936 D14 -2.90735 -0.00128 0.00000 0.00425 0.00471 -2.90264 D15 -0.14096 0.00014 0.00000 -0.00818 -0.00837 -0.14933 D16 2.92371 0.00247 0.00000 0.01154 0.01082 2.93453 Item Value Threshold Converged? Maximum Force 0.207387 0.000450 NO RMS Force 0.038123 0.000300 NO Maximum Displacement 0.814467 0.001800 NO RMS Displacement 0.180598 0.001200 NO Predicted change in Energy=-3.033229D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458879 0.626316 0.131060 2 6 0 0.028543 2.037713 0.287614 3 6 0 -0.964273 2.761597 0.186983 4 6 0 -2.182374 1.913917 -0.044397 5 1 0 1.041592 2.291086 0.590729 6 1 0 -1.045598 3.824638 0.371810 7 8 0 -3.333567 2.061522 -0.347931 8 8 0 -0.048868 -0.151802 -0.028862 9 8 0 -1.824577 0.562124 0.056554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501377 0.000000 3 C 2.194989 1.232809 0.000000 4 C 2.158503 2.239132 1.501955 0.000000 5 H 2.287831 1.087357 2.099497 3.307507 0.000000 6 H 3.260593 2.086617 1.082050 2.261934 2.599244 7 O 3.248551 3.421735 2.527804 1.199652 4.480603 8 O 0.893953 2.213623 3.061446 2.969728 2.746033 9 O 1.369234 2.380085 2.365336 1.401982 3.389628 6 7 8 9 6 H 0.000000 7 O 2.976812 0.000000 8 O 4.118991 3.973646 0.000000 9 O 3.369005 2.165377 1.915758 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.088110 -0.257412 0.031240 2 6 0 0.810207 1.217492 -0.008252 3 6 0 -0.416475 1.340229 -0.010498 4 6 0 -1.057045 -0.017838 0.024030 5 1 0 1.581076 1.975314 0.109276 6 1 0 -1.004385 2.242326 0.096340 7 8 0 -2.148613 -0.498386 -0.105261 8 8 0 1.816977 -0.750391 -0.126488 9 8 0 -0.059048 -0.990282 0.178658 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4293751 2.9939243 2.0590696 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 183.7746450894 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = 0.278146699946 A.U. after 14 cycles Convg = 0.8725D-08 -V/T = 1.0114 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.490594505 1.038946077 0.212649833 2 6 0.140513957 -0.057800015 0.036047595 3 6 -0.153752923 0.128882101 -0.005534248 4 6 -0.009787621 -0.008617816 -0.000586508 5 1 0.009082788 -0.003659503 -0.005064444 6 1 -0.007558487 0.013158234 -0.005814198 7 8 -0.047290197 0.025571637 -0.009326036 8 8 0.710200636 -1.210424207 -0.230842490 9 8 -0.150813648 0.073943492 0.008470496 ------------------------------------------------------------------- Cartesian Forces: Max 1.210424207 RMS 0.359247922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 1.420611600 RMS 0.237286169 Search for a local minimum. Step number 9 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 DE= 3.49D-01 DEPred=-3.03D-01 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.00D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.68930. Iteration 1 RMS(Cart)= 0.06972301 RMS(Int)= 0.06780286 Iteration 2 RMS(Cart)= 0.03245539 RMS(Int)= 0.03504019 Iteration 3 RMS(Cart)= 0.03051913 RMS(Int)= 0.00260941 Iteration 4 RMS(Cart)= 0.00244303 RMS(Int)= 0.00027221 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00027221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83719 0.06644 -0.03836 0.00000 -0.03790 2.79930 R2 1.68933 1.42061 0.61627 0.00000 0.61627 2.30559 R3 2.58748 0.19475 -0.00833 0.00000 -0.00799 2.57948 R4 2.32967 0.21803 0.24134 0.00000 0.24130 2.57097 R5 2.05481 0.00620 0.00713 0.00000 0.00713 2.06194 R6 2.83828 0.00974 -0.02084 0.00000 -0.02133 2.81696 R7 2.04478 0.01250 0.01729 0.00000 0.01729 2.06207 R8 2.26701 0.05089 0.03476 0.00000 0.03476 2.30178 R9 2.64936 0.03418 0.14853 0.00000 0.14828 2.79764 A1 2.32954 -0.00680 0.03083 0.00000 0.03053 2.36007 A2 1.95364 -0.09440 -0.02254 0.00000 -0.02182 1.93181 A3 1.98988 0.10117 -0.01081 0.00000 -0.01116 1.97872 A4 1.85671 0.02032 0.01947 0.00000 0.01983 1.87654 A5 2.15386 -0.01479 -0.02372 0.00000 -0.02390 2.12996 A6 2.26039 -0.00494 0.00310 0.00000 0.00292 2.26331 A7 1.91167 0.00351 -0.01758 0.00000 -0.01807 1.89360 A8 2.24395 0.00605 0.01590 0.00000 0.01614 2.26009 A9 2.11745 -0.00970 0.00060 0.00000 0.00085 2.11830 A10 2.41552 -0.01763 -0.00621 0.00000 -0.00585 2.40967 A11 1.90298 -0.00762 -0.04869 0.00000 -0.04938 1.85361 A12 1.96249 0.02531 0.05379 0.00000 0.05416 2.01665 A13 1.78571 0.07785 0.07094 0.00000 0.07105 1.85676 D1 2.87595 0.00878 -0.01370 0.00000 -0.01356 2.86239 D2 -0.41889 0.01244 -0.01973 0.00000 -0.01964 -0.43853 D3 -0.09987 0.00160 0.00797 0.00000 0.00792 -0.09195 D4 2.88847 0.00526 0.00194 0.00000 0.00183 2.89031 D5 0.15271 0.00197 -0.00730 0.00000 -0.00723 0.14548 D6 -2.85740 0.00311 0.00439 0.00000 0.00463 -2.85278 D7 -0.00184 0.00599 -0.00258 0.00000 -0.00263 -0.00447 D8 2.98662 0.00400 -0.01104 0.00000 -0.01107 2.97555 D9 -2.97751 0.00297 0.00712 0.00000 0.00710 -2.97041 D10 0.01096 0.00098 -0.00133 0.00000 -0.00134 0.00961 D11 -2.96229 -0.00498 0.00606 0.00000 0.00611 -2.95617 D12 0.09889 -0.00257 -0.00906 0.00000 -0.00920 0.08969 D13 0.31936 -0.00467 0.01188 0.00000 0.01197 0.33133 D14 -2.90264 -0.00226 -0.00325 0.00000 -0.00335 -2.90599 D15 -0.14933 -0.00545 0.00577 0.00000 0.00582 -0.14351 D16 2.93453 -0.00548 -0.00746 0.00000 -0.00731 2.92722 Item Value Threshold Converged? Maximum Force 1.420612 0.000450 NO RMS Force 0.237286 0.000300 NO Maximum Displacement 0.559108 0.001800 NO RMS Displacement 0.124518 0.001200 NO Predicted change in Energy=-2.117286D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422556 0.628227 0.153766 2 6 0 0.049318 2.025350 0.294137 3 6 0 -1.036198 2.837581 0.180577 4 6 0 -2.240840 1.988458 -0.042863 5 1 0 1.068792 2.263865 0.601308 6 1 0 -1.123096 3.909629 0.364639 7 8 0 -3.408242 2.136688 -0.357251 8 8 0 0.109397 -0.447669 -0.065406 9 8 0 -1.784579 0.584983 0.074654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481324 0.000000 3 C 2.293146 1.360501 0.000000 4 C 2.279265 2.315114 1.490669 0.000000 5 H 2.258257 1.091133 2.221970 3.382967 0.000000 6 H 3.361967 2.220368 1.091200 2.259713 2.751168 7 O 3.383920 3.520146 2.531225 1.218048 4.580267 8 O 1.220067 2.499741 3.487946 3.385091 2.952518 9 O 1.365004 2.342223 2.376024 1.480448 3.352273 6 7 8 9 6 H 0.000000 7 O 2.980996 0.000000 8 O 4.548629 4.374685 0.000000 9 O 3.402193 2.287053 2.161743 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122974 -0.105920 0.057683 2 6 0 0.682008 1.306661 -0.009281 3 6 0 -0.678388 1.310648 -0.025673 4 6 0 -1.156035 -0.100552 0.023951 5 1 0 1.379724 2.137091 0.109663 6 1 0 -1.371117 2.148455 0.068789 7 8 0 -2.202408 -0.708387 -0.114906 8 8 0 2.172181 -0.696015 -0.141105 9 8 0 0.051232 -0.939419 0.198695 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1969113 2.5216551 1.8081159 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0743734261 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.112008433454 A.U. after 14 cycles Convg = 0.7880D-08 -V/T = 0.9953 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020060082 -0.016157026 -0.016693530 2 6 -0.010587407 0.016707349 0.014037836 3 6 0.005379577 -0.006497471 0.010770290 4 6 0.000543569 -0.030409159 -0.006898037 5 1 0.001486159 0.001243318 -0.006546300 6 1 0.000922079 0.000857446 -0.006161221 7 8 0.015825629 -0.002024459 0.008344302 8 8 0.017874409 -0.007861312 0.007164270 9 8 -0.051504098 0.044141314 -0.004017610 ------------------------------------------------------------------- Cartesian Forces: Max 0.051504098 RMS 0.017374303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037059904 RMS 0.010601392 Search for a local minimum. Step number 10 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 ITU= 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.00440 0.00475 0.00530 0.00551 Eigenvalues --- 0.00598 0.06737 0.15476 0.15593 0.21562 Eigenvalues --- 0.23106 0.24066 0.24643 0.25369 0.28844 Eigenvalues --- 0.30705 0.31629 0.31799 0.43837 0.83036 Eigenvalues --- 1.55824 RFO step: Lambda=-2.31174718D-02 EMin= 3.59421883D-03 Quartic linear search produced a step of 0.00815. Iteration 1 RMS(Cart)= 0.05684843 RMS(Int)= 0.01256569 Iteration 2 RMS(Cart)= 0.00655773 RMS(Int)= 0.00263301 Iteration 3 RMS(Cart)= 0.00012626 RMS(Int)= 0.00263067 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00263067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79930 0.01054 0.00014 0.07864 0.07875 2.87805 R2 2.30559 0.01344 -0.00226 0.05690 0.05463 2.36023 R3 2.57948 0.03706 0.00003 0.08560 0.08474 2.66422 R4 2.57097 -0.01169 -0.00089 -0.17888 -0.17869 2.39229 R5 2.06194 -0.00018 -0.00003 -0.00552 -0.00555 2.05640 R6 2.81696 -0.00046 0.00007 0.02326 0.02399 2.84094 R7 2.06207 -0.00027 -0.00006 -0.01235 -0.01241 2.04966 R8 2.30178 -0.01757 -0.00013 -0.02741 -0.02754 2.27424 R9 2.79764 -0.03348 -0.00055 -0.21196 -0.21328 2.58436 A1 2.36007 -0.00639 -0.00012 -0.02247 -0.02826 2.33181 A2 1.93181 -0.01518 0.00009 -0.03691 -0.04093 1.89088 A3 1.97872 0.02206 0.00004 0.08740 0.08156 2.06027 A4 1.87654 0.00162 -0.00007 -0.01586 -0.01655 1.85999 A5 2.12996 0.00071 0.00009 0.02897 0.02452 2.15448 A6 2.26331 -0.00173 -0.00001 0.00972 0.00515 2.26847 A7 1.89360 0.00325 0.00006 0.01714 0.01830 1.91190 A8 2.26009 -0.00144 -0.00006 -0.00020 -0.00391 2.25617 A9 2.11830 -0.00149 0.00000 -0.00023 -0.00393 2.11437 A10 2.40967 -0.00385 0.00003 0.00768 0.00634 2.41601 A11 1.85361 0.00844 0.00017 0.04922 0.04961 1.90321 A12 2.01665 -0.00444 -0.00019 -0.05115 -0.05273 1.96392 A13 1.85676 0.00170 -0.00026 -0.02371 -0.02365 1.83311 D1 2.86239 0.00481 0.00005 0.15215 0.14808 3.01047 D2 -0.43853 0.00815 0.00007 0.28723 0.28534 -0.15319 D3 -0.09195 -0.00090 -0.00003 -0.06337 -0.06289 -0.15484 D4 2.89031 0.00244 -0.00001 0.07171 0.07438 2.96469 D5 0.14548 0.00093 0.00003 0.06746 0.06751 0.21299 D6 -2.85278 -0.00112 -0.00001 -0.08798 -0.09528 -2.94806 D7 -0.00447 0.00223 0.00001 0.03526 0.03630 0.03183 D8 2.97555 0.00452 0.00004 0.15523 0.15601 3.13156 D9 -2.97041 -0.00179 -0.00003 -0.11572 -0.11532 -3.08574 D10 0.00961 0.00050 0.00000 0.00425 0.00438 0.01399 D11 -2.95617 -0.00196 -0.00002 -0.06933 -0.07036 -3.02653 D12 0.08969 0.00023 0.00003 0.01282 0.01438 0.10407 D13 0.33133 -0.00399 -0.00004 -0.17750 -0.17840 0.15293 D14 -2.90599 -0.00179 0.00001 -0.09534 -0.09366 -2.99965 D15 -0.14351 -0.00091 -0.00002 -0.04869 -0.05114 -0.19465 D16 2.92722 0.00055 0.00003 0.01437 0.01183 2.93905 Item Value Threshold Converged? Maximum Force 0.037060 0.000450 NO RMS Force 0.010601 0.000300 NO Maximum Displacement 0.150551 0.001800 NO RMS Displacement 0.059238 0.001200 NO Predicted change in Energy=-1.544889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455485 0.632480 0.093783 2 6 0 0.018084 2.059176 0.338307 3 6 0 -1.000817 2.802027 0.225942 4 6 0 -2.212410 1.955616 -0.049240 5 1 0 1.047153 2.316082 0.581600 6 1 0 -1.081467 3.878035 0.336064 7 8 0 -3.373280 2.108609 -0.327311 8 8 0 0.134466 -0.460923 -0.034179 9 8 0 -1.864247 0.636010 0.038593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522998 0.000000 3 C 2.240934 1.265943 0.000000 4 C 2.204071 2.266279 1.503361 0.000000 5 H 2.308767 1.088198 2.134669 3.339558 0.000000 6 H 3.314239 2.125386 1.084631 2.263446 2.651604 7 O 3.296939 3.456421 2.532884 1.203474 4.517676 8 O 1.248978 2.550135 3.464589 3.368637 2.987296 9 O 1.409847 2.378740 2.339282 1.367586 3.404959 6 7 8 9 6 H 0.000000 7 O 2.970412 0.000000 8 O 4.521298 4.358062 0.000000 9 O 3.348427 2.140003 2.281099 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089283 -0.139849 0.003914 2 6 0 0.653151 1.319299 0.018005 3 6 0 -0.612540 1.318047 -0.007234 4 6 0 -1.114409 -0.099011 0.005744 5 1 0 1.350623 2.153267 0.064964 6 1 0 -1.300197 2.156791 0.000588 7 8 0 -2.160772 -0.684540 -0.097353 8 8 0 2.197232 -0.706733 -0.101152 9 8 0 -0.054377 -0.946349 0.174989 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1718621 2.5908015 1.8355863 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.9181226127 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.101503463547 A.U. after 14 cycles Convg = 0.3416D-08 -V/T = 0.9957 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047027054 -0.066226427 0.005258066 2 6 0.094486410 -0.088323538 0.005776154 3 6 -0.104140301 0.084150615 -0.009168678 4 6 -0.002338085 0.027076528 0.004045117 5 1 0.005706713 -0.005058632 -0.001129642 6 1 -0.004650927 0.008564509 -0.000843350 7 8 -0.041032070 0.024828676 -0.008124953 8 8 -0.034117055 0.059523102 0.006781344 9 8 0.039058261 -0.044534834 -0.002594058 ------------------------------------------------------------------- Cartesian Forces: Max 0.104140301 RMS 0.044281343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.138568072 RMS 0.029592658 Search for a local minimum. Step number 11 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 11 10 DE= 1.05D-02 DEPred=-1.54D-02 R=-6.80D-01 Trust test=-6.80D-01 RLast= 5.71D-01 DXMaxT set to 7.50D-01 ITU= -1 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.63615. Iteration 1 RMS(Cart)= 0.03762598 RMS(Int)= 0.00159028 Iteration 2 RMS(Cart)= 0.00131439 RMS(Int)= 0.00061445 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00061445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87805 -0.00767 -0.05010 0.00000 -0.05010 2.82795 R2 2.36023 -0.06892 -0.03476 0.00000 -0.03476 2.32547 R3 2.66422 0.00674 -0.05391 0.00000 -0.05370 2.61052 R4 2.39229 0.13857 0.11367 0.00000 0.11343 2.50572 R5 2.05640 0.00395 0.00353 0.00000 0.00353 2.05992 R6 2.84094 0.00080 -0.01526 0.00000 -0.01541 2.82554 R7 2.04966 0.00876 0.00790 0.00000 0.00790 2.05755 R8 2.27424 0.04461 0.01752 0.00000 0.01752 2.29176 R9 2.58436 0.06616 0.13568 0.00000 0.13585 2.72022 A1 2.33181 0.00282 0.01798 0.00000 0.01944 2.35125 A2 1.89088 -0.00137 0.02604 0.00000 0.02698 1.91786 A3 2.06027 -0.00137 -0.05188 0.00000 -0.05063 2.00964 A4 1.85999 0.00203 0.01053 0.00000 0.01068 1.87066 A5 2.15448 -0.00761 -0.01560 0.00000 -0.01456 2.13992 A6 2.26847 0.00553 -0.00328 0.00000 -0.00221 2.26626 A7 1.91190 -0.01354 -0.01164 0.00000 -0.01189 1.90001 A8 2.25617 0.01100 0.00249 0.00000 0.00332 2.25949 A9 2.11437 0.00253 0.00250 0.00000 0.00336 2.11773 A10 2.41601 -0.01400 -0.00404 0.00000 -0.00374 2.41227 A11 1.90321 -0.01590 -0.03156 0.00000 -0.03162 1.87160 A12 1.96392 0.02988 0.03355 0.00000 0.03389 1.99781 A13 1.83311 0.03004 0.01505 0.00000 0.01500 1.84811 D1 3.01047 0.00109 -0.09420 0.00000 -0.09330 2.91717 D2 -0.15319 -0.00086 -0.18152 0.00000 -0.18117 -0.33436 D3 -0.15484 0.00522 0.04001 0.00000 0.03994 -0.11490 D4 2.96469 0.00326 -0.04731 0.00000 -0.04793 2.91676 D5 0.21299 -0.00301 -0.04295 0.00000 -0.04301 0.16998 D6 -2.94806 0.00044 0.06061 0.00000 0.06235 -2.88570 D7 0.03183 -0.00248 -0.02309 0.00000 -0.02337 0.00846 D8 3.13156 -0.00271 -0.09924 0.00000 -0.09946 3.03210 D9 -3.08574 -0.00012 0.07336 0.00000 0.07327 -3.01247 D10 0.01399 -0.00035 -0.00279 0.00000 -0.00281 0.01118 D11 -3.02653 -0.00103 0.04476 0.00000 0.04500 -2.98152 D12 0.10407 -0.00371 -0.00915 0.00000 -0.00951 0.09456 D13 0.15293 -0.00110 0.11349 0.00000 0.11371 0.26664 D14 -2.99965 -0.00379 0.05958 0.00000 0.05919 -2.94046 D15 -0.19465 0.00294 0.03253 0.00000 0.03314 -0.16151 D16 2.93905 0.00079 -0.00752 0.00000 -0.00690 2.93215 Item Value Threshold Converged? Maximum Force 0.138568 0.000450 NO RMS Force 0.029593 0.000300 NO Maximum Displacement 0.094193 0.001800 NO RMS Displacement 0.037769 0.001200 NO Predicted change in Energy=-5.756476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435084 0.629548 0.132663 2 6 0 0.038002 2.038155 0.310115 3 6 0 -1.023310 2.824951 0.197150 4 6 0 -2.230431 1.976534 -0.045126 5 1 0 1.061694 2.282677 0.593850 6 1 0 -1.108349 3.898985 0.354398 7 8 0 -3.395547 2.126644 -0.346330 8 8 0 0.119424 -0.452982 -0.054401 9 8 0 -1.814402 0.602599 0.061240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496488 0.000000 3 C 2.273756 1.325969 0.000000 4 C 2.251500 2.296907 1.495209 0.000000 5 H 2.277251 1.090065 2.190588 3.367507 0.000000 6 H 3.345396 2.186040 1.088810 2.261527 2.716409 7 O 3.351876 3.496857 2.531898 1.212745 4.557991 8 O 1.230587 2.518982 3.480513 3.380008 2.965119 9 O 1.381429 2.356727 2.362869 1.439476 3.373169 6 7 8 9 6 H 0.000000 7 O 2.977160 0.000000 8 O 4.540282 4.369750 0.000000 9 O 3.383876 2.233573 2.206198 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110455 -0.118074 0.039037 2 6 0 0.670767 1.311852 0.000809 3 6 0 -0.655054 1.313563 -0.018940 4 6 0 -1.140866 -0.100062 0.017138 5 1 0 1.368986 2.143798 0.093531 6 1 0 -1.346961 2.151894 0.044086 7 8 0 -2.187178 -0.700143 -0.108906 8 8 0 2.182536 -0.699002 -0.126821 9 8 0 0.012912 -0.943276 0.189992 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1852340 2.5466162 1.8176569 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.3450955415 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.116288249586 A.U. after 13 cycles Convg = 0.7849D-08 -V/T = 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028808380 -0.034549845 -0.010327764 2 6 0.021637750 -0.019343262 0.010414059 3 6 -0.029174966 0.022937772 0.004101399 4 6 0.000912542 -0.017095999 -0.002462094 5 1 0.002732684 -0.001058358 -0.004575229 6 1 -0.001005163 0.003429231 -0.004229285 7 8 -0.002516378 0.005856540 0.002539432 8 8 -0.002855361 0.019041631 0.008657689 9 8 -0.018539488 0.020782290 -0.004118207 ------------------------------------------------------------------- Cartesian Forces: Max 0.034549845 RMS 0.015055353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036110947 RMS 0.008608966 Search for a local minimum. Step number 12 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 11 10 12 ITU= 0 -1 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00349 0.00426 0.00474 0.00488 0.00521 Eigenvalues --- 0.00646 0.10961 0.15496 0.15791 0.20959 Eigenvalues --- 0.23188 0.24731 0.24917 0.28012 0.28994 Eigenvalues --- 0.31522 0.31675 0.40798 0.59717 0.88066 Eigenvalues --- 1.58529 RFO step: Lambda=-1.92733216D-02 EMin= 3.49396758D-03 Quartic linear search produced a step of -0.00283. Iteration 1 RMS(Cart)= 0.07008308 RMS(Int)= 0.00652830 Iteration 2 RMS(Cart)= 0.00449327 RMS(Int)= 0.00193040 Iteration 3 RMS(Cart)= 0.00003971 RMS(Int)= 0.00193012 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00193012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82795 0.00192 -0.00008 -0.00016 0.00186 2.82981 R2 2.32547 -0.01935 -0.00006 -0.09639 -0.09645 2.22902 R3 2.61052 0.02236 -0.00009 0.19965 0.19987 2.81039 R4 2.50572 0.03611 0.00018 0.12327 0.12449 2.63021 R5 2.05992 0.00114 0.00001 0.00055 0.00055 2.06048 R6 2.82554 0.00022 -0.00002 -0.03094 -0.03247 2.79306 R7 2.05755 0.00285 0.00001 0.01003 0.01004 2.06759 R8 2.29176 0.00251 0.00003 0.00106 0.00109 2.29285 R9 2.72022 -0.00659 0.00022 -0.10498 -0.10679 2.61343 A1 2.35125 -0.00215 0.00002 -0.01878 -0.02117 2.33008 A2 1.91786 -0.01036 0.00004 -0.10729 -0.10525 1.81262 A3 2.00964 0.01257 -0.00009 0.13313 0.13074 2.14038 A4 1.87066 0.00084 0.00002 0.03319 0.03384 1.90450 A5 2.13992 -0.00197 -0.00003 -0.01258 -0.01716 2.12276 A6 2.26626 0.00132 -0.00001 -0.00585 -0.01049 2.25577 A7 1.90001 -0.00302 -0.00002 -0.00508 -0.00658 1.89343 A8 2.25949 0.00302 0.00000 0.00961 0.00773 2.26722 A9 2.11773 0.00013 0.00000 0.00666 0.00479 2.12252 A10 2.41227 -0.00671 -0.00001 -0.05415 -0.05303 2.35925 A11 1.87160 0.00111 -0.00005 0.01830 0.01534 1.88694 A12 1.99781 0.00562 0.00005 0.03393 0.03508 2.03289 A13 1.84811 0.01161 0.00002 0.07297 0.07175 1.91986 D1 2.91717 0.00283 -0.00015 0.11407 0.11185 3.02902 D2 -0.33436 0.00467 -0.00029 0.24137 0.23926 -0.09509 D3 -0.11490 0.00137 0.00006 0.02011 0.01819 -0.09671 D4 2.91676 0.00320 -0.00007 0.14741 0.14561 3.06237 D5 0.16998 -0.00066 -0.00007 -0.05450 -0.05331 0.11668 D6 -2.88570 -0.00111 0.00009 -0.12110 -0.12555 -3.01125 D7 0.00846 0.00076 -0.00004 0.03835 0.03653 0.04498 D8 3.03210 0.00196 -0.00016 0.14902 0.14868 -3.10240 D9 -3.01247 -0.00097 0.00012 -0.10111 -0.10337 -3.11583 D10 0.01118 0.00023 0.00000 0.00956 0.00879 0.01997 D11 -2.98152 -0.00171 0.00007 -0.02581 -0.02527 -3.00680 D12 0.09456 -0.00092 -0.00001 -0.06536 -0.06461 0.02995 D13 0.26664 -0.00305 0.00018 -0.12614 -0.12663 0.14001 D14 -2.94046 -0.00227 0.00010 -0.16569 -0.16597 -3.10643 D15 -0.16151 0.00028 0.00005 0.06641 0.06801 -0.09349 D16 2.93215 0.00037 -0.00001 0.03384 0.03344 2.96559 Item Value Threshold Converged? Maximum Force 0.036111 0.000450 NO RMS Force 0.008609 0.000300 NO Maximum Displacement 0.176744 0.001800 NO RMS Displacement 0.069510 0.001200 NO Predicted change in Energy=-1.265628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378070 0.572350 0.107893 2 6 0 0.041432 1.989410 0.349499 3 6 0 -1.069292 2.819955 0.232371 4 6 0 -2.257610 1.979744 -0.025513 5 1 0 1.078825 2.250512 0.560503 6 1 0 -1.142570 3.908938 0.308889 7 8 0 -3.416439 2.193574 -0.314556 8 8 0 0.212953 -0.443380 0.006328 9 8 0 -1.857231 0.656008 -0.021854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497470 0.000000 3 C 2.354785 1.391845 0.000000 4 C 2.351856 2.329447 1.478026 0.000000 5 H 2.267957 1.090358 2.246406 3.398313 0.000000 6 H 3.428947 2.255681 1.094124 2.253204 2.783574 7 O 3.469657 3.526971 2.490097 1.213323 4.579997 8 O 1.179547 2.462855 3.513489 3.460669 2.883383 9 O 1.487195 2.349635 2.316926 1.382966 3.391460 6 7 8 9 6 H 0.000000 7 O 2.915757 0.000000 8 O 4.568551 4.497665 0.000000 9 O 3.346892 2.209280 2.344165 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187993 -0.158385 0.008039 2 6 0 0.721509 1.264532 0.018826 3 6 0 -0.669956 1.288303 -0.003410 4 6 0 -1.163106 -0.104530 0.033692 5 1 0 1.425640 2.097025 0.024731 6 1 0 -1.356941 2.139224 -0.036464 7 8 0 -2.247356 -0.636891 -0.080966 8 8 0 2.250225 -0.664049 -0.077405 9 8 0 -0.068786 -0.946031 0.116977 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5891667 2.3951922 1.7620369 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.5656795424 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.109102927724 A.U. after 14 cycles Convg = 0.6596D-08 -V/T = 0.9954 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.070371868 0.093923034 0.010286799 2 6 -0.039936791 0.031974523 -0.007129169 3 6 0.049053066 -0.019874790 0.010312105 4 6 0.017819229 -0.005488317 -0.005833420 5 1 -0.001282434 0.000822380 -0.000621971 6 1 0.002831017 -0.003123477 0.000643694 7 8 -0.016356111 0.005861095 0.000954938 8 8 0.020453663 -0.065364373 -0.007384991 9 8 0.037790230 -0.038730075 -0.001227985 ------------------------------------------------------------------- Cartesian Forces: Max 0.093923034 RMS 0.032108394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.067170863 RMS 0.017989635 Search for a local minimum. Step number 13 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 11 10 13 12 DE= 7.19D-03 DEPred=-1.27D-02 R=-5.68D-01 Trust test=-5.68D-01 RLast= 5.61D-01 DXMaxT set to 3.75D-01 ITU= -1 0 -1 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.65184. Iteration 1 RMS(Cart)= 0.04428531 RMS(Int)= 0.00172560 Iteration 2 RMS(Cart)= 0.00173512 RMS(Int)= 0.00044200 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00044199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82981 -0.00030 -0.00121 0.00000 -0.00169 2.82812 R2 2.22902 0.06717 0.06287 0.00000 0.06287 2.29189 R3 2.81039 -0.04546 -0.13028 0.00000 -0.13038 2.68001 R4 2.63021 -0.05838 -0.08115 0.00000 -0.08139 2.54882 R5 2.06048 -0.00114 -0.00036 0.00000 -0.00036 2.06012 R6 2.79306 0.01146 0.02117 0.00000 0.02150 2.81457 R7 2.06759 -0.00325 -0.00655 0.00000 -0.00655 2.06105 R8 2.29285 0.01643 -0.00071 0.00000 -0.00071 2.29214 R9 2.61343 0.00936 0.06961 0.00000 0.07009 2.68351 A1 2.33008 0.00673 0.01380 0.00000 0.01439 2.34447 A2 1.81262 0.02055 0.06860 0.00000 0.06817 1.88079 A3 2.14038 -0.02727 -0.08522 0.00000 -0.08473 2.05565 A4 1.90450 -0.00050 -0.02206 0.00000 -0.02220 1.88230 A5 2.12276 0.00140 0.01118 0.00000 0.01226 2.13502 A6 2.25577 -0.00088 0.00684 0.00000 0.00784 2.26361 A7 1.89343 -0.00277 0.00429 0.00000 0.00462 1.89805 A8 2.26722 -0.00144 -0.00504 0.00000 -0.00459 2.26263 A9 2.12252 0.00421 -0.00312 0.00000 -0.00270 2.11982 A10 2.35925 -0.00548 0.03456 0.00000 0.03431 2.39355 A11 1.88694 0.00439 -0.01000 0.00000 -0.00933 1.87761 A12 2.03289 0.00140 -0.02286 0.00000 -0.02311 2.00978 A13 1.91986 -0.02152 -0.04677 0.00000 -0.04652 1.87334 D1 3.02902 0.00056 -0.07291 0.00000 -0.07242 2.95659 D2 -0.09509 -0.00083 -0.15596 0.00000 -0.15558 -0.25067 D3 -0.09671 0.00068 -0.01186 0.00000 -0.01140 -0.10811 D4 3.06237 -0.00071 -0.09491 0.00000 -0.09456 2.96781 D5 0.11668 -0.00155 0.03475 0.00000 0.03446 0.15114 D6 -3.01125 -0.00177 0.08184 0.00000 0.08294 -2.92831 D7 0.04498 -0.00313 -0.02381 0.00000 -0.02342 0.02156 D8 -3.10240 -0.00215 -0.09692 0.00000 -0.09691 3.08388 D9 -3.11583 -0.00157 0.06738 0.00000 0.06793 -3.04790 D10 0.01997 -0.00059 -0.00573 0.00000 -0.00555 0.01442 D11 -3.00680 -0.00239 0.01647 0.00000 0.01637 -2.99043 D12 0.02995 0.00182 0.04212 0.00000 0.04194 0.07188 D13 0.14001 -0.00325 0.08254 0.00000 0.08271 0.22272 D14 -3.10643 0.00096 0.10819 0.00000 0.10827 -2.99816 D15 -0.09349 0.00016 -0.04433 0.00000 -0.04466 -0.13816 D16 2.96559 0.00296 -0.02180 0.00000 -0.02170 2.94389 Item Value Threshold Converged? Maximum Force 0.067171 0.000450 NO RMS Force 0.017990 0.000300 NO Maximum Displacement 0.112190 0.001800 NO RMS Displacement 0.044962 0.001200 NO Predicted change in Energy=-2.402306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415458 0.609616 0.124016 2 6 0 0.039263 2.021370 0.323802 3 6 0 -1.039233 2.823191 0.209225 4 6 0 -2.240271 1.977753 -0.037900 5 1 0 1.068367 2.271286 0.582551 6 1 0 -1.120176 3.903166 0.338230 7 8 0 -3.403454 2.150702 -0.335107 8 8 0 0.153585 -0.449831 -0.033104 9 8 0 -1.830626 0.619858 0.031847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496575 0.000000 3 C 2.301363 1.348777 0.000000 4 C 2.286473 2.308464 1.489405 0.000000 5 H 2.274454 1.090167 2.210418 3.379083 0.000000 6 H 3.374905 2.210354 1.090660 2.259048 2.740883 7 O 3.393208 3.507591 2.517554 1.212947 4.566599 8 O 1.212817 2.499457 3.492021 3.409360 2.936041 9 O 1.418203 2.354986 2.347859 1.420054 3.381516 6 7 8 9 6 H 0.000000 7 O 2.955990 0.000000 8 O 4.550707 4.416617 0.000000 9 O 3.373236 2.225293 2.255115 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137310 -0.132436 0.028266 2 6 0 0.689222 1.295331 0.007487 3 6 0 -0.659357 1.305102 -0.013452 4 6 0 -1.148941 -0.101064 0.023036 5 1 0 1.390664 2.127464 0.070719 6 1 0 -1.349591 2.149045 0.016144 7 8 0 -2.209521 -0.676732 -0.099506 8 8 0 2.207073 -0.687027 -0.109434 9 8 0 -0.016362 -0.946005 0.164079 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3224466 2.4911001 1.7972243 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0403416409 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.119571901480 A.U. after 14 cycles Convg = 0.5494D-08 -V/T = 0.9950 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010818309 0.008060122 -0.002795540 2 6 -0.002074999 -0.000038578 0.004110146 3 6 -0.000195815 0.005932733 0.006526019 4 6 0.008202714 -0.014900431 -0.003969694 5 1 0.001191225 -0.000370312 -0.003232556 6 1 0.000379684 0.000972079 -0.002612761 7 8 -0.007105320 0.005637313 0.002069510 8 8 0.001293641 -0.007066430 0.002544132 9 8 0.009127179 0.001773504 -0.002639256 ------------------------------------------------------------------- Cartesian Forces: Max 0.014900431 RMS 0.005617015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009070279 RMS 0.002958406 Search for a local minimum. Step number 14 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 11 10 13 12 14 ITU= 0 -1 0 -1 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.00428 0.00474 0.00493 0.00522 Eigenvalues --- 0.00655 0.15580 0.15903 0.20137 0.22464 Eigenvalues --- 0.23689 0.24782 0.26424 0.28855 0.31364 Eigenvalues --- 0.31659 0.36166 0.41248 0.73471 0.89146 Eigenvalues --- 1.59264 RFO step: Lambda=-4.65947151D-03 EMin= 3.50181551D-03 Quartic linear search produced a step of -0.00195. Iteration 1 RMS(Cart)= 0.06761033 RMS(Int)= 0.01942553 Iteration 2 RMS(Cart)= 0.01158663 RMS(Int)= 0.00191522 Iteration 3 RMS(Cart)= 0.00027363 RMS(Int)= 0.00189741 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00189741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82812 0.00115 0.00000 0.00463 0.00339 2.83150 R2 2.29189 0.00645 0.00007 0.00851 0.00858 2.30047 R3 2.68001 -0.00907 -0.00014 -0.02260 -0.02362 2.65640 R4 2.54882 -0.00030 -0.00008 0.00839 0.00842 2.55724 R5 2.06012 0.00027 0.00000 0.00016 0.00016 2.06028 R6 2.81457 0.00287 0.00002 0.00861 0.00988 2.82445 R7 2.06105 0.00063 -0.00001 0.00127 0.00126 2.06231 R8 2.29214 0.00711 0.00000 -0.00031 -0.00031 2.29182 R9 2.68351 -0.00355 0.00007 -0.00698 -0.00615 2.67736 A1 2.34447 0.00123 0.00001 0.00560 0.00481 2.34928 A2 1.88079 0.00202 0.00007 0.01513 0.01191 1.89271 A3 2.05565 -0.00318 -0.00009 -0.01407 -0.01491 2.04073 A4 1.88230 -0.00016 -0.00002 0.00122 0.00016 1.88246 A5 2.13502 -0.00067 0.00001 -0.00505 -0.00502 2.13000 A6 2.26361 0.00087 0.00001 0.00689 0.00689 2.27050 A7 1.89805 -0.00386 0.00000 -0.01357 -0.01398 1.88407 A8 2.26263 0.00188 -0.00001 0.01213 0.00940 2.27203 A9 2.11982 0.00206 0.00000 0.00932 0.00668 2.12650 A10 2.39355 -0.00607 0.00004 -0.01869 -0.02453 2.36902 A11 1.87761 0.00190 -0.00001 0.01348 0.01047 1.88808 A12 2.00978 0.00427 -0.00002 0.01689 0.01046 2.02024 A13 1.87334 0.00023 -0.00005 0.00051 0.00076 1.87410 D1 2.95659 0.00194 -0.00008 0.22595 0.22631 -3.10028 D2 -0.25067 0.00259 -0.00016 0.27085 0.27125 0.02057 D3 -0.10811 0.00092 -0.00001 0.11411 0.11424 0.00613 D4 2.96781 0.00156 -0.00010 0.15901 0.15918 3.12699 D5 0.15114 -0.00079 0.00004 -0.10864 -0.10818 0.04296 D6 -2.92831 -0.00180 0.00008 -0.19978 -0.19842 -3.12672 D7 0.02156 -0.00081 -0.00003 -0.07251 -0.07174 -0.05018 D8 3.08388 0.00052 -0.00010 0.04353 0.04449 3.12837 D9 -3.04790 -0.00144 0.00007 -0.12120 -0.12090 3.11439 D10 0.01442 -0.00010 -0.00001 -0.00516 -0.00467 0.00976 D11 -2.99043 -0.00191 0.00002 -0.20054 -0.19905 3.09370 D12 0.07188 0.00014 0.00004 0.00617 0.00629 0.07817 D13 0.22272 -0.00313 0.00009 -0.30555 -0.30384 -0.08113 D14 -2.99816 -0.00108 0.00011 -0.09883 -0.09850 -3.09666 D15 -0.13816 0.00030 -0.00005 0.06578 0.06532 -0.07284 D16 2.94389 0.00133 -0.00002 0.21923 0.22246 -3.11684 Item Value Threshold Converged? Maximum Force 0.009070 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.283747 0.001800 NO RMS Displacement 0.075038 0.001200 NO Predicted change in Energy=-3.345075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414615 0.614032 0.099354 2 6 0 0.038744 2.024418 0.323819 3 6 0 -1.048311 2.826775 0.247856 4 6 0 -2.226639 1.974515 -0.097293 5 1 0 1.080764 2.271384 0.528387 6 1 0 -1.134741 3.908297 0.365470 7 8 0 -3.416558 2.156429 -0.245071 8 8 0 0.136693 -0.471331 0.099344 9 8 0 -1.803340 0.622592 -0.118306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498368 0.000000 3 C 2.306481 1.353232 0.000000 4 C 2.274427 2.304731 1.494634 0.000000 5 H 2.273113 1.090251 2.218134 3.379130 0.000000 6 H 3.382540 2.219866 1.091326 2.268458 2.759436 7 O 3.392533 3.504308 2.510165 1.212781 4.564795 8 O 1.217355 2.507737 3.507676 3.406783 2.932206 9 O 1.405705 2.356663 2.358509 1.416799 3.384491 6 7 8 9 6 H 0.000000 7 O 2.940831 0.000000 8 O 4.568206 4.432757 0.000000 9 O 3.387760 2.229618 2.237804 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133450 -0.124668 -0.010066 2 6 0 0.676323 1.302266 -0.010245 3 6 0 -0.676606 1.304579 0.018316 4 6 0 -1.140836 -0.115190 -0.033435 5 1 0 1.379983 2.135036 -0.011680 6 1 0 -1.378995 2.139587 0.038425 7 8 0 -2.213248 -0.680237 0.005211 8 8 0 2.219506 -0.674359 0.006586 9 8 0 -0.000630 -0.954973 0.011432 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3624529 2.4892778 1.7895576 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0467824598 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.120957669807 A.U. after 14 cycles Convg = 0.7836D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000904049 -0.001014374 0.001762792 2 6 -0.005465830 0.002577478 0.001377627 3 6 0.006188609 -0.001402663 -0.007944226 4 6 0.003695614 -0.008654914 0.014649704 5 1 -0.000035510 -0.000404554 0.000388087 6 1 -0.000137662 -0.000751138 0.000428957 7 8 -0.007035044 0.004296021 -0.005045099 8 8 0.000639439 0.000835943 -0.000652591 9 8 0.001246335 0.004518202 -0.004965251 ------------------------------------------------------------------- Cartesian Forces: Max 0.014649704 RMS 0.004684744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008161565 RMS 0.002271410 Search for a local minimum. Step number 15 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -1.39D-03 DEPred=-3.35D-03 R= 4.14D-01 Trust test= 4.14D-01 RLast= 6.59D-01 DXMaxT set to 3.75D-01 ITU= 0 0 -1 0 -1 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00431 0.00468 0.00475 0.00529 Eigenvalues --- 0.02170 0.15414 0.15965 0.19684 0.22096 Eigenvalues --- 0.23761 0.24268 0.25067 0.27335 0.28882 Eigenvalues --- 0.31479 0.31680 0.40309 0.64862 0.88310 Eigenvalues --- 1.57192 RFO step: Lambda=-3.44052299D-03 EMin= 2.34931548D-03 Quartic linear search produced a step of -0.28843. Iteration 1 RMS(Cart)= 0.05345363 RMS(Int)= 0.01595784 Iteration 2 RMS(Cart)= 0.01266364 RMS(Int)= 0.00451981 Iteration 3 RMS(Cart)= 0.00020560 RMS(Int)= 0.00451451 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00451451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83150 -0.00122 -0.00098 0.00832 0.00776 2.83926 R2 2.30047 -0.00046 -0.00247 0.02565 0.02318 2.32365 R3 2.65640 0.00066 0.00681 -0.04909 -0.04259 2.61381 R4 2.55724 -0.00532 -0.00243 -0.02347 -0.02538 2.53186 R5 2.06028 -0.00005 -0.00005 0.00095 0.00091 2.06118 R6 2.82445 0.00049 -0.00285 0.02210 0.01896 2.84341 R7 2.06231 -0.00069 -0.00036 -0.00090 -0.00127 2.06104 R8 2.29182 0.00816 0.00009 0.00454 0.00463 2.29645 R9 2.67736 -0.00266 0.00177 -0.00412 -0.00267 2.67469 A1 2.34928 -0.00038 -0.00139 0.00451 0.00637 2.35565 A2 1.89271 -0.00099 -0.00344 0.02894 0.02029 1.91300 A3 2.04073 0.00140 0.00430 -0.03386 -0.02632 2.01441 A4 1.88246 0.00074 -0.00004 -0.00412 -0.01040 1.87206 A5 2.13000 -0.00071 0.00145 -0.00361 -0.00108 2.12892 A6 2.27050 0.00000 -0.00199 0.01006 0.00898 2.27948 A7 1.88407 0.00105 0.00403 -0.00891 -0.01086 1.87321 A8 2.27203 -0.00042 -0.00271 0.00701 0.00666 2.27870 A9 2.12650 -0.00057 -0.00193 0.00336 0.00397 2.13047 A10 2.36902 -0.00196 0.00708 -0.01196 -0.01312 2.35590 A11 1.88808 -0.00091 -0.00302 0.02054 -0.00116 1.88692 A12 2.02024 0.00342 -0.00302 0.01687 0.00425 2.02449 A13 1.87410 0.00042 -0.00022 -0.01097 -0.02026 1.85384 D1 -3.10028 -0.00165 -0.06528 0.07411 0.00925 -3.09103 D2 0.02057 -0.00040 -0.07824 0.18061 0.10149 0.12206 D3 0.00613 -0.00067 -0.03295 0.05816 0.02573 0.03186 D4 3.12699 0.00059 -0.04591 0.16466 0.11797 -3.03823 D5 0.04296 -0.00165 0.03120 -0.22934 -0.19833 -0.15537 D6 -3.12672 -0.00089 0.05723 -0.24146 -0.18488 2.97158 D7 -0.05018 0.00263 0.02069 0.13013 0.14954 0.09935 D8 3.12837 0.00099 -0.01283 0.08374 0.06922 -3.08560 D9 3.11439 0.00124 0.03487 0.01237 0.04666 -3.12214 D10 0.00976 -0.00039 0.00135 -0.03403 -0.03366 -0.02391 D11 3.09370 0.00241 0.05741 0.00014 0.05498 -3.13450 D12 0.07817 -0.00374 -0.00181 -0.27496 -0.27715 -0.19898 D13 -0.08113 0.00388 0.08764 0.04198 0.12709 0.04596 D14 -3.09666 -0.00227 0.02841 -0.23312 -0.20505 2.98148 D15 -0.07284 0.00331 -0.01884 0.30648 0.28640 0.21356 D16 -3.11684 -0.00109 -0.06416 0.09598 0.02709 -3.08975 Item Value Threshold Converged? Maximum Force 0.008162 0.000450 NO RMS Force 0.002271 0.000300 NO Maximum Displacement 0.251253 0.001800 NO RMS Displacement 0.063335 0.001200 NO Predicted change in Energy=-2.773211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426505 0.628572 0.089596 2 6 0 0.030328 2.033183 0.364911 3 6 0 -1.035936 2.832458 0.225956 4 6 0 -2.231870 1.948460 -0.002779 5 1 0 1.076499 2.272686 0.559478 6 1 0 -1.122332 3.917626 0.292871 7 8 0 -3.417108 2.138702 -0.192001 8 8 0 0.105922 -0.479465 0.116792 9 8 0 -1.767002 0.634889 -0.251263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502473 0.000000 3 C 2.290657 1.339801 0.000000 4 C 2.238298 2.293450 1.504670 0.000000 5 H 2.276603 1.090730 2.210648 3.371434 0.000000 6 H 3.367992 2.210190 1.090657 2.279495 2.758943 7 O 3.362067 3.493723 2.515147 1.215231 4.557980 8 O 1.229620 2.526000 3.504938 3.372594 2.951665 9 O 1.383168 2.359087 2.364636 1.415386 3.380115 6 7 8 9 6 H 0.000000 7 O 2.943750 0.000000 8 O 4.568810 4.400216 0.000000 9 O 3.389402 2.233342 2.210225 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114738 -0.114307 -0.010024 2 6 0 0.659408 1.317259 0.016797 3 6 0 -0.679524 1.309527 -0.030845 4 6 0 -1.122642 -0.125966 0.053031 5 1 0 1.365529 2.148416 0.000564 6 1 0 -1.392262 2.133744 -0.077782 7 8 0 -2.196242 -0.695301 0.047872 8 8 0 2.203944 -0.681136 0.055552 9 8 0 0.016654 -0.948719 -0.115491 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2616864 2.5290338 1.8060145 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.2763654455 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.117349054153 A.U. after 14 cycles Convg = 0.8322D-08 -V/T = 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030738088 -0.029575547 0.007044789 2 6 0.010347413 -0.009230051 -0.006969921 3 6 -0.014544904 0.003004414 0.012769641 4 6 -0.000569321 0.008444032 -0.027459056 5 1 -0.000084260 -0.000841023 0.000535504 6 1 -0.001154997 -0.000367964 0.000100055 7 8 -0.003143240 0.001206262 0.006797720 8 8 -0.003041396 0.020758717 -0.000864257 9 8 -0.018547383 0.006601159 0.008045526 ------------------------------------------------------------------- Cartesian Forces: Max 0.030738088 RMS 0.012579439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023450865 RMS 0.007016080 Search for a local minimum. Step number 16 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 16 15 DE= 3.61D-03 DEPred=-2.77D-03 R=-1.30D+00 Trust test=-1.30D+00 RLast= 5.96D-01 DXMaxT set to 1.88D-01 ITU= -1 0 0 -1 0 -1 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.72682. Iteration 1 RMS(Cart)= 0.04622016 RMS(Int)= 0.00393879 Iteration 2 RMS(Cart)= 0.00376622 RMS(Int)= 0.00094569 Iteration 3 RMS(Cart)= 0.00001225 RMS(Int)= 0.00094563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83926 -0.00304 -0.00564 0.00000 -0.00565 2.83361 R2 2.32365 -0.02004 -0.01685 0.00000 -0.01685 2.30680 R3 2.61381 0.02345 0.03095 0.00000 0.03102 2.64483 R4 2.53186 0.01651 0.01845 0.00000 0.01838 2.55023 R5 2.06118 -0.00017 -0.00066 0.00000 -0.00066 2.06052 R6 2.84341 -0.00317 -0.01378 0.00000 -0.01382 2.82960 R7 2.06104 -0.00027 0.00092 0.00000 0.00092 2.06196 R8 2.29645 0.00220 -0.00337 0.00000 -0.00337 2.29309 R9 2.67469 0.00297 0.00194 0.00000 0.00199 2.67668 A1 2.35565 -0.00233 -0.00463 0.00000 -0.00521 2.35044 A2 1.91300 -0.00908 -0.01475 0.00000 -0.01357 1.89943 A3 2.01441 0.01141 0.01913 0.00000 0.01855 2.03297 A4 1.87206 0.00273 0.00756 0.00000 0.00889 1.88095 A5 2.12892 -0.00192 0.00078 0.00000 0.00057 2.12949 A6 2.27948 -0.00060 -0.00653 0.00000 -0.00674 2.27273 A7 1.87321 0.00428 0.00789 0.00000 0.00909 1.88230 A8 2.27870 -0.00093 -0.00484 0.00000 -0.00517 2.27352 A9 2.13047 -0.00322 -0.00289 0.00000 -0.00321 2.12726 A10 2.35590 0.00098 0.00954 0.00000 0.01170 2.36760 A11 1.88692 -0.00343 0.00084 0.00000 0.00469 1.89160 A12 2.02449 0.00419 -0.00309 0.00000 -0.00096 2.02353 A13 1.85384 0.00729 0.01473 0.00000 0.01657 1.87041 D1 -3.09103 0.00110 -0.00672 0.00000 -0.00677 -3.09780 D2 0.12206 -0.00172 -0.07376 0.00000 -0.07361 0.04845 D3 0.03186 0.00152 -0.01870 0.00000 -0.01882 0.01305 D4 -3.03823 -0.00130 -0.08574 0.00000 -0.08566 -3.12389 D5 -0.15537 0.00334 0.14415 0.00000 0.14431 -0.01106 D6 2.97158 0.00355 0.13438 0.00000 0.13453 3.10610 D7 0.09935 -0.00564 -0.10869 0.00000 -0.10860 -0.00924 D8 -3.08560 -0.00220 -0.05031 0.00000 -0.05010 -3.13570 D9 -3.12214 -0.00254 -0.03391 0.00000 -0.03386 3.12718 D10 -0.02391 0.00090 0.02447 0.00000 0.02463 0.00072 D11 -3.13450 -0.00311 -0.03996 0.00000 -0.03966 3.10903 D12 -0.19898 0.00838 0.20144 0.00000 0.20168 0.00270 D13 0.04596 -0.00624 -0.09237 0.00000 -0.09213 -0.04617 D14 2.98148 0.00524 0.14903 0.00000 0.14921 3.13069 D15 0.21356 -0.00663 -0.20816 0.00000 -0.20805 0.00551 D16 -3.08975 0.00216 -0.01969 0.00000 -0.01892 -3.10867 Item Value Threshold Converged? Maximum Force 0.023451 0.000450 NO RMS Force 0.007016 0.000300 NO Maximum Displacement 0.181605 0.001800 NO RMS Displacement 0.046255 0.001200 NO Predicted change in Energy=-6.781451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417523 0.617544 0.096810 2 6 0 0.036410 2.026669 0.335047 3 6 0 -1.044747 2.828961 0.242072 4 6 0 -2.229226 1.968362 -0.071706 5 1 0 1.079635 2.271577 0.536628 6 1 0 -1.130427 3.911762 0.345977 7 8 0 -3.418010 2.152680 -0.230706 8 8 0 0.130112 -0.473400 0.104599 9 8 0 -1.794227 0.622957 -0.155162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499482 0.000000 3 C 2.303232 1.349525 0.000000 4 C 2.266137 2.302598 1.497358 0.000000 5 H 2.273928 1.090382 2.215951 3.377954 0.000000 6 H 3.379673 2.217025 1.091144 2.271260 2.758791 7 O 3.386272 3.502710 2.512619 1.213450 4.564181 8 O 1.220706 2.512416 3.507817 3.399965 2.936519 9 O 1.399584 2.358378 2.363466 1.416440 3.384613 6 7 8 9 6 H 0.000000 7 O 2.942783 0.000000 8 O 4.569121 4.426951 0.000000 9 O 3.392346 2.232136 2.229923 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.128870 -0.121987 -0.009976 2 6 0 0.672080 1.306208 -0.003014 3 6 0 -0.677422 1.306988 0.004861 4 6 0 -1.137263 -0.117936 -0.009919 5 1 0 1.376596 2.138406 -0.008925 6 1 0 -1.382151 2.140024 0.006570 7 8 0 -2.210364 -0.683790 0.017020 8 8 0 2.216578 -0.675263 0.020020 9 8 0 0.004783 -0.955706 -0.023210 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3359729 2.4977868 1.7918124 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0806874499 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121525305034 A.U. after 14 cycles Convg = 0.7377D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008522159 -0.008509420 0.002871044 2 6 -0.001547478 -0.000572131 -0.001078591 3 6 0.000166657 -0.001058271 -0.002377071 4 6 0.003174784 -0.004627745 0.003253897 5 1 -0.000046453 -0.000518928 0.000427315 6 1 -0.000394310 -0.000638368 0.000342184 7 8 -0.005477290 0.003386083 -0.001787757 8 8 -0.000592785 0.006378393 -0.000721917 9 8 -0.003805282 0.006160386 -0.000929105 ------------------------------------------------------------------- Cartesian Forces: Max 0.008522159 RMS 0.003583365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006116947 RMS 0.002189535 Search for a local minimum. Step number 17 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 16 15 17 ITU= 0 -1 0 0 -1 0 -1 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00427 0.00459 0.00476 0.00759 Eigenvalues --- 0.04720 0.15544 0.15958 0.19258 0.22822 Eigenvalues --- 0.23722 0.24783 0.27100 0.28772 0.31309 Eigenvalues --- 0.31619 0.32991 0.40330 0.64775 0.97546 Eigenvalues --- 1.55080 RFO step: Lambda=-8.36629744D-04 EMin= 3.67650367D-03 Quartic linear search produced a step of -0.00381. Iteration 1 RMS(Cart)= 0.01845972 RMS(Int)= 0.00113501 Iteration 2 RMS(Cart)= 0.00070292 RMS(Int)= 0.00087382 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00087382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83361 -0.00209 -0.00001 -0.00084 -0.00042 2.83319 R2 2.30680 -0.00597 -0.00002 -0.00532 -0.00535 2.30145 R3 2.64483 0.00612 0.00004 0.02861 0.02893 2.67377 R4 2.55023 0.00009 0.00003 -0.00840 -0.00840 2.54184 R5 2.06052 -0.00008 0.00000 -0.00018 -0.00018 2.06035 R6 2.82960 -0.00104 -0.00002 -0.00079 -0.00125 2.82835 R7 2.06196 -0.00057 0.00000 -0.00162 -0.00162 2.06034 R8 2.29309 0.00611 0.00000 0.00434 0.00434 2.29742 R9 2.67668 -0.00181 0.00000 -0.01771 -0.01796 2.65873 A1 2.35044 -0.00087 0.00000 -0.00280 -0.00597 2.34447 A2 1.89943 -0.00313 -0.00003 -0.01517 -0.01716 1.88227 A3 2.03297 0.00402 0.00003 0.02142 0.01813 2.05110 A4 1.88095 0.00101 0.00001 0.00533 0.00565 1.88659 A5 2.12949 -0.00098 0.00000 -0.00477 -0.00523 2.12426 A6 2.27273 -0.00003 -0.00001 -0.00039 -0.00086 2.27188 A7 1.88230 0.00185 0.00001 0.00454 0.00425 1.88655 A8 2.27352 -0.00055 -0.00001 -0.00126 -0.00121 2.27232 A9 2.12726 -0.00129 0.00000 -0.00302 -0.00296 2.12430 A10 2.36760 -0.00170 0.00001 -0.01298 -0.01294 2.35466 A11 1.89160 -0.00187 -0.00001 -0.00154 -0.00221 1.88940 A12 2.02353 0.00361 -0.00001 0.01557 0.01559 2.03912 A13 1.87041 0.00214 0.00001 0.00602 0.00640 1.87681 D1 -3.09780 -0.00089 -0.00001 -0.09123 -0.09063 3.09475 D2 0.04845 -0.00079 -0.00011 -0.12493 -0.12463 -0.07618 D3 0.01305 -0.00001 -0.00003 0.05848 0.05821 0.07125 D4 -3.12389 0.00009 -0.00012 0.02479 0.02421 -3.09968 D5 -0.01106 -0.00039 0.00021 -0.06343 -0.06335 -0.07441 D6 3.10610 0.00024 0.00019 0.05517 0.05626 -3.12082 D7 -0.00924 0.00034 -0.00016 -0.02844 -0.02894 -0.03819 D8 -3.13570 0.00002 -0.00007 -0.04885 -0.04929 3.09820 D9 3.12718 0.00023 -0.00005 0.00896 0.00889 3.13607 D10 0.00072 -0.00010 0.00003 -0.01145 -0.01145 -0.01072 D11 3.10903 0.00078 -0.00006 0.03067 0.03047 3.13950 D12 0.00270 -0.00062 0.00029 -0.00998 -0.00999 -0.00729 D13 -0.04617 0.00108 -0.00013 0.04902 0.04875 0.00258 D14 3.13069 -0.00032 0.00021 0.00837 0.00829 3.13897 D15 0.00551 0.00061 -0.00030 0.04640 0.04653 0.05204 D16 -3.10867 -0.00038 -0.00003 0.01538 0.01499 -3.09368 Item Value Threshold Converged? Maximum Force 0.006117 0.000450 NO RMS Force 0.002190 0.000300 NO Maximum Displacement 0.079389 0.001800 NO RMS Displacement 0.018389 0.001200 NO Predicted change in Energy=-4.365160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418222 0.607427 0.138821 2 6 0 0.033939 2.024549 0.326153 3 6 0 -1.045045 2.822655 0.236337 4 6 0 -2.233707 1.964932 -0.066146 5 1 0 1.076604 2.271551 0.527567 6 1 0 -1.132643 3.903190 0.352493 7 8 0 -3.418881 2.171452 -0.241488 8 8 0 0.151173 -0.467990 0.088931 9 8 0 -1.801222 0.629347 -0.159107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499259 0.000000 3 C 2.304268 1.345082 0.000000 4 C 2.276141 2.302101 1.496697 0.000000 5 H 2.270449 1.090288 2.211317 3.377080 0.000000 6 H 3.379069 2.211538 1.090285 2.268136 2.752030 7 O 3.405109 3.502251 2.507485 1.215744 4.561891 8 O 1.217875 2.506544 3.504427 3.410397 2.924706 9 O 1.414896 2.355819 2.353461 1.406938 3.383820 6 7 8 9 6 H 0.000000 7 O 2.928928 0.000000 8 O 4.563426 4.452091 0.000000 9 O 3.380352 2.236447 2.253335 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137665 -0.127344 0.032969 2 6 0 0.674197 1.297768 -0.012077 3 6 0 -0.670828 1.300213 0.000051 4 6 0 -1.138216 -0.121634 -0.000916 5 1 0 1.378951 2.129626 -0.019998 6 1 0 -1.372868 2.134284 0.013747 7 8 0 -2.224127 -0.668206 0.008680 8 8 0 2.227958 -0.669062 0.000974 9 8 0 -0.006705 -0.957473 -0.023894 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4101774 2.4737953 1.7852768 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9891778782 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121084420121 A.U. after 13 cycles Convg = 0.4638D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001118229 0.000910655 -0.014739163 2 6 0.002375314 -0.004218447 0.007701614 3 6 -0.003311685 0.003354327 -0.000596337 4 6 0.001125685 -0.000149749 0.000159680 5 1 0.000488801 -0.000289475 -0.000458132 6 1 -0.000097838 0.000513194 -0.001180560 7 8 -0.002114002 0.001148039 -0.000505096 8 8 -0.004249235 0.002890097 0.003968375 9 8 0.004664730 -0.004158642 0.005649620 ------------------------------------------------------------------- Cartesian Forces: Max 0.014739163 RMS 0.004070375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004701250 RMS 0.002039356 Search for a local minimum. Step number 18 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 16 15 18 17 DE= 4.41D-04 DEPred=-4.37D-04 R=-1.01D+00 Trust test=-1.01D+00 RLast= 2.16D-01 DXMaxT set to 9.38D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.67270. Iteration 1 RMS(Cart)= 0.01229623 RMS(Int)= 0.00036987 Iteration 2 RMS(Cart)= 0.00032638 RMS(Int)= 0.00019297 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83319 -0.00093 0.00028 0.00000 0.00019 2.83338 R2 2.30145 -0.00470 0.00360 0.00000 0.00360 2.30505 R3 2.67377 -0.00467 -0.01946 0.00000 -0.01953 2.65424 R4 2.54184 0.00456 0.00565 0.00000 0.00565 2.54749 R5 2.06035 0.00032 0.00012 0.00000 0.00012 2.06046 R6 2.82835 0.00047 0.00084 0.00000 0.00094 2.82928 R7 2.06034 0.00039 0.00109 0.00000 0.00109 2.06143 R8 2.29742 0.00233 -0.00292 0.00000 -0.00292 2.29451 R9 2.65873 0.00210 0.01208 0.00000 0.01213 2.67086 A1 2.34447 0.00121 0.00402 0.00000 0.00473 2.34920 A2 1.88227 0.00219 0.01154 0.00000 0.01198 1.89424 A3 2.05110 -0.00289 -0.01220 0.00000 -0.01148 2.03962 A4 1.88659 -0.00089 -0.00380 0.00000 -0.00387 1.88273 A5 2.12426 0.00006 0.00352 0.00000 0.00362 2.12788 A6 2.27188 0.00087 0.00058 0.00000 0.00068 2.27256 A7 1.88655 -0.00124 -0.00286 0.00000 -0.00279 1.88376 A8 2.27232 0.00090 0.00081 0.00000 0.00080 2.27311 A9 2.12430 0.00034 0.00199 0.00000 0.00198 2.12628 A10 2.35466 -0.00076 0.00870 0.00000 0.00870 2.36336 A11 1.88940 -0.00016 0.00148 0.00000 0.00163 1.89102 A12 2.03912 0.00092 -0.01049 0.00000 -0.01050 2.02862 A13 1.87681 0.00038 -0.00430 0.00000 -0.00438 1.87243 D1 3.09475 0.00202 0.06097 0.00000 0.06085 -3.12758 D2 -0.07618 0.00364 0.08384 0.00000 0.08377 0.00759 D3 0.07125 -0.00351 -0.03916 0.00000 -0.03911 0.03214 D4 -3.09968 -0.00190 -0.01628 0.00000 -0.01619 -3.11588 D5 -0.07441 0.00309 0.04261 0.00000 0.04265 -0.03176 D6 -3.12082 -0.00162 -0.03785 0.00000 -0.03806 3.12430 D7 -0.03819 0.00249 0.01947 0.00000 0.01956 -0.01863 D8 3.09820 0.00183 0.03315 0.00000 0.03324 3.13144 D9 3.13607 0.00072 -0.00598 0.00000 -0.00597 3.13010 D10 -0.01072 0.00006 0.00770 0.00000 0.00771 -0.00301 D11 3.13950 -0.00070 -0.02050 0.00000 -0.02047 3.11903 D12 -0.00729 -0.00049 0.00672 0.00000 0.00679 -0.00050 D13 0.00258 -0.00011 -0.03279 0.00000 -0.03276 -0.03018 D14 3.13897 0.00010 -0.00557 0.00000 -0.00550 3.13347 D15 0.05204 -0.00175 -0.03130 0.00000 -0.03140 0.02064 D16 -3.09368 -0.00159 -0.01009 0.00000 -0.01001 -3.10369 Item Value Threshold Converged? Maximum Force 0.004701 0.000450 NO RMS Force 0.002039 0.000300 NO Maximum Displacement 0.053549 0.001800 NO RMS Displacement 0.012365 0.001200 NO Predicted change in Energy=-1.366745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417809 0.614232 0.110484 2 6 0 0.035669 2.026070 0.332178 3 6 0 -1.044822 2.826931 0.240187 4 6 0 -2.230724 1.967248 -0.069925 5 1 0 1.078716 2.271617 0.533735 6 1 0 -1.131174 3.909005 0.348082 7 8 0 -3.418390 2.158931 -0.234216 8 8 0 0.137265 -0.471877 0.099472 9 8 0 -1.796733 0.624955 -0.156437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499360 0.000000 3 C 2.303478 1.348074 0.000000 4 C 2.269331 2.302539 1.497193 0.000000 5 H 2.272808 1.090351 2.214489 3.377786 0.000000 6 H 3.379479 2.215225 1.090863 2.270277 2.756651 7 O 3.392403 3.502710 2.510997 1.214201 4.563596 8 O 1.219779 2.510820 3.507032 3.403734 2.932861 9 O 1.404561 2.357873 2.360377 1.413359 3.384677 6 7 8 9 6 H 0.000000 7 O 2.938229 0.000000 8 O 4.567590 4.435671 0.000000 9 O 3.388582 2.233585 2.238053 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131688 -0.123763 0.004025 2 6 0 0.672757 1.303599 -0.005964 3 6 0 -0.675285 1.304824 0.003257 4 6 0 -1.137611 -0.119162 -0.007017 5 1 0 1.377375 2.135667 -0.012500 6 1 0 -1.379192 2.138169 0.008866 7 8 0 -2.215008 -0.678667 0.014301 8 8 0 2.220660 -0.673221 0.013795 9 8 0 0.000914 -0.956465 -0.023368 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3597796 2.4895640 1.7893917 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0458732136 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121661998349 A.U. after 13 cycles Convg = 0.2530D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006019651 -0.005527311 -0.002884285 2 6 -0.000364422 -0.001838342 0.001754298 3 6 -0.000976895 0.000354694 -0.001808598 4 6 0.002532638 -0.003209664 0.002246493 5 1 0.000122064 -0.000438841 0.000138809 6 1 -0.000299446 -0.000267895 -0.000153219 7 8 -0.004340183 0.002656766 -0.001377433 8 8 -0.001962999 0.005411292 0.000824897 9 8 -0.000730409 0.002859300 0.001259038 ------------------------------------------------------------------- Cartesian Forces: Max 0.006019651 RMS 0.002582886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005719024 RMS 0.001575238 Search for a local minimum. Step number 19 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 16 15 18 17 19 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00392 0.00435 0.00475 0.00542 0.03596 Eigenvalues --- 0.04578 0.15390 0.15885 0.17641 0.21614 Eigenvalues --- 0.22906 0.24819 0.27227 0.28473 0.31382 Eigenvalues --- 0.31624 0.34986 0.40435 0.63268 0.99838 Eigenvalues --- 1.46338 RFO step: Lambda=-6.09500925D-04 EMin= 3.91835176D-03 Quartic linear search produced a step of -0.00021. Iteration 1 RMS(Cart)= 0.02776505 RMS(Int)= 0.00088464 Iteration 2 RMS(Cart)= 0.00085158 RMS(Int)= 0.00035697 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00035697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83338 -0.00174 0.00000 -0.00796 -0.00819 2.82519 R2 2.30505 -0.00572 0.00000 -0.00588 -0.00588 2.29917 R3 2.65424 0.00234 0.00000 0.01534 0.01514 2.66937 R4 2.54749 0.00150 0.00000 -0.01085 -0.01079 2.53670 R5 2.06046 0.00004 0.00000 -0.00010 -0.00010 2.06036 R6 2.82928 -0.00063 0.00000 -0.00060 -0.00033 2.82896 R7 2.06143 -0.00026 0.00000 -0.00276 -0.00276 2.05867 R8 2.29451 0.00485 0.00000 0.00890 0.00889 2.30340 R9 2.67086 -0.00060 0.00000 0.00036 0.00047 2.67133 A1 2.34920 -0.00027 0.00000 -0.00099 -0.00076 2.34844 A2 1.89424 -0.00141 0.00000 -0.00844 -0.00956 1.88469 A3 2.03962 0.00170 0.00000 0.01001 0.01023 2.04985 A4 1.88273 0.00039 0.00000 0.00792 0.00726 1.88999 A5 2.12788 -0.00065 0.00000 -0.00854 -0.00821 2.11967 A6 2.27256 0.00027 0.00000 0.00063 0.00096 2.27352 A7 1.88376 0.00079 0.00000 0.00534 0.00456 1.88831 A8 2.27311 -0.00005 0.00000 -0.00094 -0.00140 2.27171 A9 2.12628 -0.00074 0.00000 -0.00395 -0.00442 2.12186 A10 2.36336 -0.00139 0.00000 -0.01942 -0.01943 2.34392 A11 1.89102 -0.00133 0.00000 -0.00690 -0.00714 1.88388 A12 2.02862 0.00274 0.00000 0.02676 0.02674 2.05537 A13 1.87243 0.00160 0.00000 0.00503 0.00414 1.87657 D1 -3.12758 0.00010 0.00001 -0.04090 -0.04096 3.11465 D2 0.00759 0.00067 0.00001 -0.03821 -0.03822 -0.03063 D3 0.03214 -0.00117 0.00000 -0.08274 -0.08248 -0.05034 D4 -3.11588 -0.00060 0.00000 -0.08005 -0.07974 3.08757 D5 -0.03176 0.00073 0.00000 0.07531 0.07512 0.04337 D6 3.12430 -0.00027 0.00000 0.04200 0.04188 -3.11701 D7 -0.01863 0.00101 0.00000 0.05385 0.05416 0.03553 D8 3.13144 0.00058 0.00000 -0.00955 -0.00945 3.12199 D9 3.13010 0.00038 0.00000 0.05091 0.05114 -3.10195 D10 -0.00301 -0.00005 0.00000 -0.01250 -0.01247 -0.01548 D11 3.11903 0.00030 0.00000 0.01883 0.01859 3.13762 D12 -0.00050 -0.00061 0.00000 -0.00899 -0.00882 -0.00932 D13 -0.03018 0.00069 0.00000 0.07580 0.07566 0.04547 D14 3.13347 -0.00022 0.00000 0.04799 0.04825 -3.10146 D15 0.02064 -0.00012 0.00000 -0.04302 -0.04310 -0.02246 D16 -3.10369 -0.00078 0.00000 -0.06422 -0.06469 3.11481 Item Value Threshold Converged? Maximum Force 0.005719 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.096538 0.001800 NO RMS Displacement 0.027634 0.001200 NO Predicted change in Energy=-3.191665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407323 0.612884 0.096755 2 6 0 0.029407 2.022605 0.335616 3 6 0 -1.042255 2.821855 0.214465 4 6 0 -2.237254 1.962942 -0.059964 5 1 0 1.066797 2.265216 0.567369 6 1 0 -1.130514 3.901308 0.331884 7 8 0 -3.421618 2.185522 -0.242927 8 8 0 0.160110 -0.462915 0.065714 9 8 0 -1.805354 0.617694 -0.105351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495026 0.000000 3 C 2.301423 1.342363 0.000000 4 C 2.279444 2.301694 1.497019 0.000000 5 H 2.263782 1.090297 2.209636 3.376636 0.000000 6 H 3.375207 2.207930 1.089402 2.266204 2.749623 7 O 3.416805 3.502975 2.505094 1.218908 4.561667 8 O 1.216670 2.503545 3.501074 3.412906 2.918293 9 O 1.412572 2.352568 2.354342 1.413608 3.378776 6 7 8 9 6 H 0.000000 7 O 2.919501 0.000000 8 O 4.558837 4.465227 0.000000 9 O 3.380636 2.255953 2.249451 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140174 -0.124677 -0.004705 2 6 0 0.671161 1.294786 0.011205 3 6 0 -0.670935 1.295292 -0.015558 4 6 0 -1.139263 -0.126496 0.000328 5 1 0 1.375626 2.126311 0.043485 6 1 0 -1.373677 2.127552 0.001562 7 8 0 -2.234071 -0.662270 -0.008523 8 8 0 2.231150 -0.663131 -0.015893 9 8 0 0.001824 -0.960511 0.025333 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4465758 2.4620423 1.7818917 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9336651540 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121482552673 A.U. after 13 cycles Convg = 0.6244D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003624038 -0.001119727 0.003176115 2 6 0.008327302 -0.003054402 -0.001224979 3 6 -0.006984420 0.004626444 0.003935298 4 6 -0.002427989 -0.001820277 -0.002855866 5 1 0.000789915 0.000195081 -0.000659803 6 1 -0.000173560 0.001334189 -0.001186132 7 8 0.006216336 -0.003287047 0.001321789 8 8 -0.001658163 0.000714582 -0.000857323 9 8 -0.000465382 0.002411156 -0.001649099 ------------------------------------------------------------------- Cartesian Forces: Max 0.008327302 RMS 0.003196875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007777077 RMS 0.002301585 Search for a local minimum. Step number 20 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 16 15 18 17 20 19 DE= 1.79D-04 DEPred=-3.19D-04 R=-5.62D-01 Trust test=-5.62D-01 RLast= 2.15D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.61489. Iteration 1 RMS(Cart)= 0.01687291 RMS(Int)= 0.00030735 Iteration 2 RMS(Cart)= 0.00033373 RMS(Int)= 0.00008443 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82519 0.00201 0.00504 0.00000 0.00509 2.83028 R2 2.29917 -0.00138 0.00361 0.00000 0.00361 2.30279 R3 2.66937 -0.00254 -0.00931 0.00000 -0.00926 2.66011 R4 2.53670 0.00778 0.00664 0.00000 0.00662 2.54332 R5 2.06036 0.00065 0.00006 0.00000 0.00006 2.06043 R6 2.82896 0.00080 0.00020 0.00000 0.00014 2.82910 R7 2.05867 0.00121 0.00170 0.00000 0.00170 2.06037 R8 2.30340 -0.00684 -0.00547 0.00000 -0.00547 2.29793 R9 2.67133 -0.00432 -0.00029 0.00000 -0.00032 2.67102 A1 2.34844 0.00061 0.00047 0.00000 0.00041 2.34885 A2 1.88469 0.00176 0.00588 0.00000 0.00614 1.89083 A3 2.04985 -0.00234 -0.00629 0.00000 -0.00635 2.04351 A4 1.88999 -0.00264 -0.00447 0.00000 -0.00431 1.88568 A5 2.11967 0.00128 0.00505 0.00000 0.00497 2.12464 A6 2.27352 0.00136 -0.00059 0.00000 -0.00067 2.27285 A7 1.88831 -0.00221 -0.00280 0.00000 -0.00261 1.88570 A8 2.27171 0.00144 0.00086 0.00000 0.00097 2.27269 A9 2.12186 0.00085 0.00272 0.00000 0.00283 2.12469 A10 2.34392 0.00109 0.01195 0.00000 0.01195 2.35588 A11 1.88388 0.00251 0.00439 0.00000 0.00445 1.88833 A12 2.05537 -0.00360 -0.01644 0.00000 -0.01644 2.03893 A13 1.87657 0.00067 -0.00255 0.00000 -0.00234 1.87423 D1 3.11465 -0.00014 0.02519 0.00000 0.02520 3.13985 D2 -0.03063 -0.00054 0.02350 0.00000 0.02351 -0.00712 D3 -0.05034 0.00165 0.05071 0.00000 0.05066 0.00032 D4 3.08757 0.00125 0.04903 0.00000 0.04896 3.13653 D5 0.04337 -0.00094 -0.04619 0.00000 -0.04615 -0.00278 D6 -3.11701 0.00053 -0.02575 0.00000 -0.02572 3.14046 D7 0.03553 -0.00160 -0.03330 0.00000 -0.03338 0.00215 D8 3.12199 0.00005 0.00581 0.00000 0.00579 3.12778 D9 -3.10195 -0.00115 -0.03144 0.00000 -0.03150 -3.13345 D10 -0.01548 0.00050 0.00767 0.00000 0.00766 -0.00782 D11 3.13762 0.00050 -0.01143 0.00000 -0.01137 3.12624 D12 -0.00932 0.00093 0.00542 0.00000 0.00538 -0.00394 D13 0.04547 -0.00101 -0.04652 0.00000 -0.04649 -0.00101 D14 -3.10146 -0.00058 -0.02967 0.00000 -0.02973 -3.13119 D15 -0.02246 0.00011 0.02650 0.00000 0.02652 0.00406 D16 3.11481 0.00046 0.03978 0.00000 0.03989 -3.12849 Item Value Threshold Converged? Maximum Force 0.007777 0.000450 NO RMS Force 0.002302 0.000300 NO Maximum Displacement 0.059707 0.001800 NO RMS Displacement 0.016966 0.001200 NO Predicted change in Energy=-1.153210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413647 0.613613 0.105218 2 6 0 0.033293 2.024737 0.333557 3 6 0 -1.043854 2.825014 0.230244 4 6 0 -2.233307 1.965584 -0.066184 5 1 0 1.074248 2.269200 0.546791 6 1 0 -1.130940 3.906093 0.341773 7 8 0 -3.419822 2.169430 -0.237406 8 8 0 0.146332 -0.468522 0.086513 9 8 0 -1.800306 0.621963 -0.136946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497720 0.000000 3 C 2.302843 1.345868 0.000000 4 C 2.273404 2.302339 1.497093 0.000000 5 H 2.269314 1.090330 2.212575 3.377550 0.000000 6 H 3.378001 2.212465 1.090300 2.268747 2.753961 7 O 3.402212 3.502990 2.508728 1.216014 4.563068 8 O 1.218582 2.508017 3.504936 3.407473 2.927115 9 O 1.407671 2.356105 2.358067 1.413441 3.382891 6 7 8 9 6 H 0.000000 7 O 2.930944 0.000000 8 O 4.564409 4.447602 0.000000 9 O 3.385666 2.242226 2.242430 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135110 -0.124127 0.000694 2 6 0 0.672211 1.300263 0.000656 3 6 0 -0.673649 1.301164 -0.004100 4 6 0 -1.138288 -0.122000 -0.004277 5 1 0 1.376863 2.132257 0.009070 6 1 0 -1.377096 2.134121 0.005851 7 8 0 -2.222663 -0.672202 0.005661 8 8 0 2.224938 -0.669301 0.002423 9 8 0 0.001216 -0.958269 -0.004678 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3939420 2.4785583 1.7861848 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9995004876 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121779138649 A.U. after 13 cycles Convg = 0.6922D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002190597 -0.003744825 -0.000610914 2 6 0.002915031 -0.002335682 0.000553886 3 6 -0.003258119 0.001941473 0.000443279 4 6 0.000607714 -0.002729878 0.000344375 5 1 0.000373964 -0.000195995 -0.000173633 6 1 -0.000249265 0.000341012 -0.000549789 7 8 -0.000166319 0.000370325 -0.000400740 8 8 -0.001866694 0.003619012 0.000178794 9 8 -0.000546909 0.002734558 0.000214743 ------------------------------------------------------------------- Cartesian Forces: Max 0.003744825 RMS 0.001736619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004074336 RMS 0.001031754 Search for a local minimum. Step number 21 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 16 15 18 17 20 19 21 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 1 1 0 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00441 0.00476 0.00884 0.04306 Eigenvalues --- 0.05301 0.15098 0.15943 0.18330 0.21671 Eigenvalues --- 0.24663 0.27250 0.28324 0.29682 0.31423 Eigenvalues --- 0.31614 0.35966 0.40138 0.66503 1.01429 Eigenvalues --- 1.48961 RFO step: Lambda=-1.26842053D-04 EMin= 3.68822077D-03 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.01628501 RMS(Int)= 0.00033480 Iteration 2 RMS(Cart)= 0.00032540 RMS(Int)= 0.00013988 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83028 -0.00035 0.00000 -0.00228 -0.00231 2.82797 R2 2.30279 -0.00407 0.00000 -0.00283 -0.00283 2.29996 R3 2.66011 0.00035 0.00000 0.00237 0.00228 2.66239 R4 2.54332 0.00385 0.00000 0.00349 0.00356 2.54688 R5 2.06043 0.00028 0.00000 0.00026 0.00026 2.06069 R6 2.82910 -0.00011 0.00000 0.00081 0.00089 2.82998 R7 2.06037 0.00030 0.00000 -0.00035 -0.00035 2.06002 R8 2.29793 0.00028 0.00000 0.00086 0.00086 2.29879 R9 2.67102 -0.00212 0.00000 -0.00611 -0.00613 2.66488 A1 2.34885 0.00006 0.00000 0.00096 0.00097 2.34982 A2 1.89083 -0.00019 0.00000 0.00028 0.00022 1.89105 A3 2.04351 0.00013 0.00000 -0.00126 -0.00125 2.04226 A4 1.88568 -0.00078 0.00000 -0.00158 -0.00151 1.88416 A5 2.12464 0.00009 0.00000 -0.00152 -0.00161 2.12303 A6 2.27285 0.00069 0.00000 0.00319 0.00309 2.27594 A7 1.88570 -0.00041 0.00000 -0.00003 -0.00023 1.88547 A8 2.27269 0.00054 0.00000 0.00224 0.00173 2.27441 A9 2.12469 -0.00013 0.00000 -0.00148 -0.00199 2.12270 A10 2.35588 -0.00041 0.00000 -0.00463 -0.00484 2.35104 A11 1.88833 0.00017 0.00000 0.00036 0.00031 1.88865 A12 2.03893 0.00024 0.00000 0.00457 0.00436 2.04329 A13 1.87423 0.00122 0.00000 0.00107 0.00100 1.87523 D1 3.13985 -0.00001 0.00000 -0.01551 -0.01550 3.12436 D2 -0.00712 0.00021 0.00000 -0.00047 -0.00048 -0.00761 D3 0.00032 -0.00007 0.00000 -0.00515 -0.00510 -0.00478 D4 3.13653 0.00014 0.00000 0.00989 0.00991 -3.13674 D5 -0.00278 0.00006 0.00000 0.01848 0.01846 0.01568 D6 3.14046 0.00001 0.00000 0.02677 0.02676 -3.11597 D7 0.00215 0.00004 0.00000 -0.00971 -0.00970 -0.00755 D8 3.12778 0.00040 0.00000 0.04396 0.04401 -3.11139 D9 -3.13345 -0.00019 0.00000 -0.02644 -0.02646 3.12328 D10 -0.00782 0.00017 0.00000 0.02723 0.02725 0.01943 D11 3.12624 0.00037 0.00000 0.05668 0.05659 -3.10035 D12 -0.00394 0.00000 0.00000 0.02145 0.02144 0.01750 D13 -0.00101 0.00004 0.00000 0.00845 0.00845 0.00744 D14 -3.13119 -0.00033 0.00000 -0.02678 -0.02670 3.12529 D15 0.00406 -0.00004 0.00000 -0.02423 -0.02419 -0.02014 D16 -3.12849 -0.00033 0.00000 -0.05209 -0.05219 3.10251 Item Value Threshold Converged? Maximum Force 0.004074 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.054864 0.001800 NO RMS Displacement 0.016287 0.001200 NO Predicted change in Energy=-6.423707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413176 0.614152 0.110199 2 6 0 0.033490 2.023517 0.341887 3 6 0 -1.048169 2.822397 0.251105 4 6 0 -2.235521 1.962098 -0.053488 5 1 0 1.078667 2.268107 0.533991 6 1 0 -1.133354 3.906138 0.332342 7 8 0 -3.414194 2.174650 -0.266438 8 8 0 0.148344 -0.464832 0.067932 9 8 0 -1.804090 0.620883 -0.113970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496496 0.000000 3 C 2.302046 1.347752 0.000000 4 C 2.272596 2.304018 1.497563 0.000000 5 H 2.267325 1.090470 2.216009 3.379736 0.000000 6 H 3.377154 2.214921 1.090114 2.267802 2.759863 7 O 3.403398 3.504201 2.507090 1.216469 4.564562 8 O 1.217086 2.506018 3.503009 3.404048 2.924324 9 O 1.408878 2.356244 2.356133 1.410195 3.382822 6 7 8 9 6 H 0.000000 7 O 2.925546 0.000000 8 O 4.562679 4.446386 0.000000 9 O 3.382600 2.242739 2.241397 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135656 -0.123705 0.004114 2 6 0 0.674686 1.300018 -0.000311 3 6 0 -0.673033 1.300386 0.009147 4 6 0 -1.136934 -0.123514 0.009313 5 1 0 1.381583 2.130128 -0.018681 6 1 0 -1.378277 2.131273 -0.015472 7 8 0 -2.223611 -0.669478 -0.019890 8 8 0 2.222772 -0.670597 -0.015503 9 8 0 0.000145 -0.957489 0.022965 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4007723 2.4790733 1.7872363 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0259720412 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121745049321 A.U. after 13 cycles Convg = 0.2117D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000634976 -0.001961926 -0.000192932 2 6 0.000933115 -0.000303625 0.000175269 3 6 -0.000705940 0.001080373 -0.002204316 4 6 0.000269387 -0.000452681 -0.000524926 5 1 0.000009287 -0.000000917 0.000424238 6 1 -0.000291706 0.000246785 0.001163669 7 8 0.000014822 -0.000210203 0.000875033 8 8 -0.000525753 0.000786726 0.000458770 9 8 -0.000338188 0.000815468 -0.000174807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002204316 RMS 0.000788031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001382444 RMS 0.000465654 Search for a local minimum. Step number 22 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 16 15 18 17 20 19 22 21 DE= 3.41D-05 DEPred=-6.42D-05 R=-5.31D-01 Trust test=-5.31D-01 RLast= 1.13D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 1 1 0 1 1 ITU= 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.60567. Iteration 1 RMS(Cart)= 0.00986704 RMS(Int)= 0.00011636 Iteration 2 RMS(Cart)= 0.00011933 RMS(Int)= 0.00003340 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82797 0.00073 0.00140 0.00000 0.00141 2.82938 R2 2.29996 -0.00096 0.00171 0.00000 0.00171 2.30167 R3 2.66239 0.00020 -0.00138 0.00000 -0.00136 2.66103 R4 2.54688 0.00138 -0.00216 0.00000 -0.00217 2.54471 R5 2.06069 0.00008 -0.00016 0.00000 -0.00016 2.06053 R6 2.82998 -0.00002 -0.00054 0.00000 -0.00056 2.82943 R7 2.06002 0.00035 0.00021 0.00000 0.00021 2.06023 R8 2.29879 -0.00020 -0.00052 0.00000 -0.00052 2.29827 R9 2.66488 -0.00044 0.00371 0.00000 0.00372 2.66860 A1 2.34982 0.00022 -0.00059 0.00000 -0.00059 2.34923 A2 1.89105 -0.00040 -0.00013 0.00000 -0.00012 1.89093 A3 2.04226 0.00018 0.00076 0.00000 0.00075 2.04301 A4 1.88416 -0.00003 0.00092 0.00000 0.00090 1.88506 A5 2.12303 0.00005 0.00098 0.00000 0.00100 2.12403 A6 2.27594 -0.00001 -0.00187 0.00000 -0.00185 2.27409 A7 1.88547 -0.00034 0.00014 0.00000 0.00019 1.88566 A8 2.27441 0.00027 -0.00105 0.00000 -0.00092 2.27349 A9 2.12270 0.00011 0.00121 0.00000 0.00133 2.12403 A10 2.35104 -0.00003 0.00293 0.00000 0.00298 2.35402 A11 1.88865 0.00030 -0.00019 0.00000 -0.00018 1.88847 A12 2.04329 -0.00025 -0.00264 0.00000 -0.00259 2.04070 A13 1.87523 0.00049 -0.00061 0.00000 -0.00059 1.87464 D1 3.12436 0.00037 0.00939 0.00000 0.00938 3.13374 D2 -0.00761 -0.00002 0.00029 0.00000 0.00030 -0.00731 D3 -0.00478 -0.00006 0.00309 0.00000 0.00308 -0.00170 D4 -3.13674 -0.00045 -0.00600 0.00000 -0.00601 3.14044 D5 0.01568 -0.00010 -0.01118 0.00000 -0.01118 0.00450 D6 -3.11597 -0.00044 -0.01621 0.00000 -0.01620 -3.13217 D7 -0.00755 0.00019 0.00587 0.00000 0.00587 -0.00168 D8 -3.11139 -0.00083 -0.02666 0.00000 -0.02667 -3.13807 D9 3.12328 0.00062 0.01603 0.00000 0.01603 3.13931 D10 0.01943 -0.00039 -0.01650 0.00000 -0.01651 0.00292 D11 -3.10035 -0.00089 -0.03427 0.00000 -0.03425 -3.13461 D12 0.01750 -0.00025 -0.01298 0.00000 -0.01298 0.00452 D13 0.00744 0.00003 -0.00512 0.00000 -0.00512 0.00232 D14 3.12529 0.00066 0.01617 0.00000 0.01615 3.14144 D15 -0.02014 0.00020 0.01465 0.00000 0.01465 -0.00549 D16 3.10251 0.00071 0.03161 0.00000 0.03163 3.13414 Item Value Threshold Converged? Maximum Force 0.001382 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.033205 0.001800 NO RMS Displacement 0.009866 0.001200 NO Predicted change in Energy=-2.509583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413437 0.613809 0.107185 2 6 0 0.033385 2.024248 0.336850 3 6 0 -1.045562 2.823955 0.238463 4 6 0 -2.234190 1.964196 -0.061188 5 1 0 1.076056 2.268758 0.541766 6 1 0 -1.131873 3.906187 0.338053 7 8 0 -3.417787 2.171558 -0.248867 8 8 0 0.147219 -0.467109 0.079185 9 8 0 -1.801814 0.621509 -0.127887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497241 0.000000 3 C 2.302512 1.346602 0.000000 4 C 2.273111 2.303027 1.497269 0.000000 5 H 2.268547 1.090385 2.213932 3.378467 0.000000 6 H 3.377751 2.213487 1.090227 2.268441 2.756379 7 O 3.402863 3.503620 2.508101 1.216193 4.563899 8 O 1.217992 2.507231 3.504169 3.406180 2.926037 9 O 1.408159 2.356186 2.357308 1.412164 3.382899 6 7 8 9 6 H 0.000000 7 O 2.928962 0.000000 8 O 4.563859 4.447410 0.000000 9 O 3.384529 2.242467 2.242030 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135356 -0.123991 0.002049 2 6 0 0.673256 1.300155 0.000283 3 6 0 -0.673345 1.300845 0.001116 4 6 0 -1.137755 -0.122579 0.001068 5 1 0 1.378871 2.131444 -0.001858 6 1 0 -1.377507 2.133153 -0.002581 7 8 0 -2.223240 -0.671049 -0.004409 8 8 0 2.224170 -0.669832 -0.004651 9 8 0 0.000765 -0.958016 0.006228 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3972499 2.4785934 1.7864595 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0088100047 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121804150875 A.U. after 12 cycles Convg = 0.4677D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001571787 -0.003042738 -0.000459962 2 6 0.002129373 -0.001537649 0.000397735 3 6 -0.002246315 0.001614012 -0.000595634 4 6 0.000464203 -0.001841445 0.000008619 5 1 0.000226193 -0.000120105 0.000060148 6 1 -0.000267994 0.000287615 0.000125171 7 8 -0.000077436 0.000132850 0.000098944 8 8 -0.001343565 0.002505278 0.000303042 9 8 -0.000456245 0.002002182 0.000061937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003042738 RMS 0.001266028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002872025 RMS 0.000739723 Search for a local minimum. Step number 23 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 16 15 18 17 20 19 21 22 23 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00430 0.00468 0.00706 0.02257 0.04388 Eigenvalues --- 0.05239 0.13191 0.15942 0.17095 0.21377 Eigenvalues --- 0.24648 0.26850 0.27677 0.28804 0.31410 Eigenvalues --- 0.31634 0.35471 0.39984 0.66897 0.95926 Eigenvalues --- 1.47285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-3.01728889D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99928 0.00072 Iteration 1 RMS(Cart)= 0.00528488 RMS(Int)= 0.00003325 Iteration 2 RMS(Cart)= 0.00003105 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82938 0.00007 0.00000 -0.00072 -0.00072 2.82866 R2 2.30167 -0.00285 0.00000 -0.00339 -0.00339 2.29828 R3 2.66103 0.00028 0.00000 0.00141 0.00141 2.66244 R4 2.54471 0.00287 0.00000 0.00492 0.00492 2.54963 R5 2.06053 0.00020 0.00000 0.00075 0.00075 2.06128 R6 2.82943 -0.00008 0.00000 0.00037 0.00036 2.82979 R7 2.06023 0.00032 0.00000 0.00064 0.00064 2.06087 R8 2.29827 0.00008 0.00000 0.00139 0.00139 2.29966 R9 2.66860 -0.00148 0.00000 -0.01137 -0.01138 2.65722 A1 2.34923 0.00013 0.00000 0.00064 0.00061 2.34984 A2 1.89093 -0.00027 0.00000 -0.00100 -0.00101 1.88993 A3 2.04301 0.00015 0.00000 0.00042 0.00039 2.04340 A4 1.88506 -0.00049 0.00000 -0.00198 -0.00198 1.88308 A5 2.12403 0.00007 0.00000 -0.00083 -0.00086 2.12317 A6 2.27409 0.00042 0.00000 0.00281 0.00278 2.27687 A7 1.88566 -0.00039 0.00000 -0.00125 -0.00125 1.88441 A8 2.27349 0.00043 0.00000 0.00240 0.00239 2.27588 A9 2.12403 -0.00003 0.00000 -0.00112 -0.00113 2.12290 A10 2.35402 -0.00026 0.00000 -0.00409 -0.00409 2.34993 A11 1.88847 0.00022 0.00000 0.00161 0.00161 1.89007 A12 2.04070 0.00004 0.00000 0.00248 0.00249 2.04318 A13 1.87464 0.00093 0.00000 0.00265 0.00264 1.87729 D1 3.13374 0.00014 -0.00001 0.01678 0.01676 -3.13268 D2 -0.00731 0.00012 0.00000 0.00537 0.00538 -0.00193 D3 -0.00170 -0.00006 0.00000 0.00440 0.00439 0.00269 D4 3.14044 -0.00009 0.00000 -0.00700 -0.00700 3.13344 D5 0.00450 0.00000 0.00001 -0.00670 -0.00669 -0.00219 D6 -3.13217 -0.00017 0.00001 -0.01659 -0.01658 3.13443 D7 -0.00168 0.00010 0.00000 -0.00033 -0.00034 -0.00201 D8 -3.13807 -0.00008 0.00002 -0.00822 -0.00821 3.13691 D9 3.13931 0.00013 -0.00001 0.01240 0.01240 -3.13148 D10 0.00292 -0.00005 0.00001 0.00451 0.00452 0.00744 D11 -3.13461 -0.00013 0.00002 -0.00358 -0.00355 -3.13816 D12 0.00452 -0.00010 0.00001 -0.00382 -0.00380 0.00071 D13 0.00232 0.00003 0.00000 0.00351 0.00351 0.00583 D14 3.14144 0.00006 -0.00001 0.00327 0.00325 -3.13849 D15 -0.00549 0.00006 -0.00001 0.00649 0.00648 0.00099 D16 3.13414 0.00008 -0.00002 0.00629 0.00627 3.14041 Item Value Threshold Converged? Maximum Force 0.002872 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.016015 0.001800 NO RMS Displacement 0.005287 0.001200 NO Predicted change in Energy=-2.977445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412092 0.614726 0.103046 2 6 0 0.036369 2.024411 0.331667 3 6 0 -1.045775 2.824445 0.235388 4 6 0 -2.233112 1.961724 -0.061821 5 1 0 1.078556 2.266105 0.544361 6 1 0 -1.136777 3.906042 0.341198 7 8 0 -3.418045 2.170950 -0.243672 8 8 0 0.143697 -0.466937 0.087660 9 8 0 -1.800823 0.625645 -0.134268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496862 0.000000 3 C 2.302590 1.349207 0.000000 4 C 2.271057 2.304194 1.497461 0.000000 5 H 2.268004 1.090783 2.218105 3.380422 0.000000 6 H 3.378556 2.217408 1.090564 2.268203 2.763760 7 O 3.402616 3.505063 2.506834 1.216927 4.566122 8 O 1.216196 2.505568 3.502836 3.401465 2.924390 9 O 1.408904 2.355614 2.354031 1.406140 3.382672 6 7 8 9 6 H 0.000000 7 O 2.925201 0.000000 8 O 4.563643 4.444574 0.000000 9 O 3.380537 2.239496 2.241461 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135661 -0.124478 -0.002487 2 6 0 0.676323 1.300164 -0.002989 3 6 0 -0.672879 1.300687 0.000765 4 6 0 -1.135393 -0.123557 0.000961 5 1 0 1.384424 2.129833 0.004069 6 1 0 -1.379335 2.131486 0.005585 7 8 0 -2.223037 -0.669396 0.000594 8 8 0 2.221535 -0.672184 0.002887 9 8 0 -0.001918 -0.955697 -0.001876 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4030028 2.4809794 1.7881359 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0580374684 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121809017955 A.U. after 12 cycles Convg = 0.3913D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000715924 -0.000070999 0.000356831 2 6 -0.000543042 0.000730870 0.000689405 3 6 0.000658033 0.000248304 0.000246562 4 6 -0.001283374 0.002205930 -0.000443824 5 1 -0.000189953 0.000081456 -0.000437927 6 1 0.000081852 -0.000045698 -0.000101632 7 8 0.000342949 0.000062707 0.000196857 8 8 0.000204407 -0.000695545 -0.000261421 9 8 0.000013205 -0.002517023 -0.000244852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517023 RMS 0.000784531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002495430 RMS 0.000503521 Search for a local minimum. Step number 24 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 16 15 18 17 20 19 21 22 23 24 DE= -4.87D-06 DEPred=-2.98D-05 R= 1.63D-01 Trust test= 1.63D-01 RLast= 3.60D-02 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00461 0.00516 0.00678 0.02548 0.04289 Eigenvalues --- 0.05110 0.14138 0.15939 0.16933 0.21890 Eigenvalues --- 0.24589 0.27429 0.28459 0.31207 0.31596 Eigenvalues --- 0.34826 0.36531 0.43458 0.64434 0.93496 Eigenvalues --- 1.46541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-1.61258105D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54245 0.43893 0.01862 Iteration 1 RMS(Cart)= 0.00511677 RMS(Int)= 0.00005474 Iteration 2 RMS(Cart)= 0.00004698 RMS(Int)= 0.00003802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003802 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82866 0.00079 0.00030 0.00106 0.00138 2.83004 R2 2.29828 0.00072 0.00152 -0.00173 -0.00021 2.29807 R3 2.66244 0.00073 -0.00062 0.00222 0.00160 2.66404 R4 2.54963 -0.00036 -0.00221 0.00266 0.00047 2.55010 R5 2.06128 -0.00025 -0.00034 -0.00015 -0.00049 2.06079 R6 2.82979 0.00030 -0.00016 0.00019 0.00002 2.82981 R7 2.06087 -0.00006 -0.00030 0.00030 0.00000 2.06087 R8 2.29966 -0.00035 -0.00062 -0.00014 -0.00077 2.29889 R9 2.65722 0.00250 0.00514 -0.00034 0.00478 2.66200 A1 2.34984 0.00030 -0.00027 0.00118 0.00089 2.35073 A2 1.88993 -0.00018 0.00046 -0.00105 -0.00057 1.88936 A3 2.04340 -0.00012 -0.00019 -0.00010 -0.00031 2.04309 A4 1.88308 0.00064 0.00089 0.00049 0.00130 1.88439 A5 2.12317 -0.00022 0.00037 -0.00037 -0.00014 2.12303 A6 2.27687 -0.00041 -0.00124 0.00014 -0.00125 2.27562 A7 1.88441 0.00009 0.00057 -0.00072 -0.00013 1.88428 A8 2.27588 -0.00011 -0.00108 0.00086 -0.00022 2.27566 A9 2.12290 0.00002 0.00049 -0.00016 0.00033 2.12323 A10 2.34993 -0.00010 0.00182 -0.00159 0.00023 2.35015 A11 1.89007 -0.00012 -0.00073 0.00075 0.00001 1.89008 A12 2.04318 0.00022 -0.00109 0.00085 -0.00023 2.04295 A13 1.87729 -0.00043 -0.00120 0.00055 -0.00065 1.87663 D1 -3.13268 -0.00022 -0.00785 -0.01278 -0.02064 3.12987 D2 -0.00193 0.00002 -0.00247 0.00957 0.00711 0.00518 D3 0.00269 -0.00002 -0.00206 -0.00721 -0.00927 -0.00658 D4 3.13344 0.00021 0.00331 0.01515 0.01848 -3.13127 D5 -0.00219 0.00005 0.00327 0.00040 0.00367 0.00148 D6 3.13443 0.00020 0.00789 0.00486 0.01275 -3.13601 D7 -0.00201 0.00000 0.00005 0.01056 0.01061 0.00860 D8 3.13691 0.00012 0.00426 0.00284 0.00710 -3.13918 D9 -3.13148 -0.00027 -0.00597 -0.01445 -0.02041 3.13130 D10 0.00744 -0.00015 -0.00176 -0.02216 -0.02391 -0.01648 D11 -3.13816 -0.00004 0.00226 -0.01660 -0.01434 3.13069 D12 0.00071 0.00003 0.00198 -0.01062 -0.00864 -0.00792 D13 0.00583 -0.00015 -0.00151 -0.00970 -0.01120 -0.00538 D14 -3.13849 -0.00008 -0.00179 -0.00372 -0.00550 3.13920 D15 0.00099 -0.00005 -0.00324 0.00589 0.00265 0.00363 D16 3.14041 0.00001 -0.00346 0.01066 0.00720 -3.13558 Item Value Threshold Converged? Maximum Force 0.002495 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.021109 0.001800 NO RMS Displacement 0.005111 0.001200 NO Predicted change in Energy=-2.022891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412093 0.613126 0.107388 2 6 0 0.034089 2.023184 0.342838 3 6 0 -1.045818 2.825107 0.234465 4 6 0 -2.233345 1.962776 -0.063170 5 1 0 1.077962 2.267016 0.543129 6 1 0 -1.135179 3.907375 0.334683 7 8 0 -3.418519 2.171592 -0.241159 8 8 0 0.145759 -0.467114 0.080085 9 8 0 -1.800861 0.624050 -0.134698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497591 0.000000 3 C 2.304478 1.349454 0.000000 4 C 2.273236 2.304289 1.497472 0.000000 5 H 2.268367 1.090523 2.217472 3.380076 0.000000 6 H 3.380325 2.217528 1.090565 2.268418 2.762648 7 O 3.404247 3.504794 2.506594 1.216521 4.565365 8 O 1.216085 2.506610 3.504627 3.403677 2.925557 9 O 1.409752 2.356408 2.356061 1.408668 3.383254 6 7 8 9 6 H 0.000000 7 O 2.925437 0.000000 8 O 4.565280 4.446352 0.000000 9 O 3.382850 2.241214 2.241896 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136858 -0.123917 0.002541 2 6 0 0.674847 1.300624 0.005702 3 6 0 -0.674571 1.300618 -0.004068 4 6 0 -1.136374 -0.123866 -0.001671 5 1 0 1.381462 2.131221 -0.001082 6 1 0 -1.381178 2.131297 -0.007397 7 8 0 -2.223254 -0.670309 0.002099 8 8 0 2.223095 -0.670660 -0.002230 9 8 0 -0.000447 -0.956940 -0.000687 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3996109 2.4787104 1.7866986 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0188573583 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121811300249 A.U. after 12 cycles Convg = 0.4818D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557159 0.000961774 0.000052557 2 6 -0.000632220 0.000628906 -0.001521851 3 6 0.000678672 -0.000721172 0.000847142 4 6 0.000031895 0.000309640 0.000120730 5 1 -0.000149806 -0.000032763 0.000519139 6 1 0.000059637 -0.000071632 -0.000089749 7 8 -0.000092098 0.000028630 -0.000156290 8 8 0.000257665 -0.000739191 0.000129538 9 8 0.000403416 -0.000364192 0.000098785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521851 RMS 0.000524844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001040451 RMS 0.000259563 Search for a local minimum. Step number 25 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 16 15 18 17 20 19 21 22 23 24 25 DE= -2.28D-06 DEPred=-2.02D-05 R= 1.13D-01 Trust test= 1.13D-01 RLast= 5.25D-02 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00463 0.00608 0.01760 0.02633 0.04300 Eigenvalues --- 0.05065 0.13729 0.15943 0.16620 0.21743 Eigenvalues --- 0.24310 0.27440 0.28216 0.31151 0.31567 Eigenvalues --- 0.34411 0.36779 0.42896 0.63248 0.91313 Eigenvalues --- 1.46037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-6.03644907D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.34850 0.37529 0.27988 -0.00367 Iteration 1 RMS(Cart)= 0.00364402 RMS(Int)= 0.00001893 Iteration 2 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83004 -0.00013 -0.00069 0.00087 0.00017 2.83021 R2 2.29807 0.00077 0.00108 -0.00079 0.00030 2.29836 R3 2.66404 -0.00036 -0.00144 0.00135 -0.00009 2.66396 R4 2.55010 -0.00104 -0.00167 0.00060 -0.00107 2.54903 R5 2.06079 -0.00006 0.00011 -0.00023 -0.00012 2.06067 R6 2.82981 -0.00006 -0.00012 -0.00002 -0.00013 2.82968 R7 2.06087 -0.00008 -0.00018 0.00013 -0.00005 2.06082 R8 2.29889 0.00012 0.00012 0.00000 0.00011 2.29900 R9 2.66200 0.00022 0.00005 0.00174 0.00179 2.66379 A1 2.35073 0.00006 -0.00075 0.00085 0.00010 2.35083 A2 1.88936 0.00006 0.00065 -0.00087 -0.00023 1.88913 A3 2.04309 -0.00012 0.00010 0.00003 0.00013 2.04322 A4 1.88439 0.00014 -0.00030 0.00093 0.00063 1.88502 A5 2.12303 -0.00003 0.00033 -0.00030 0.00004 2.12307 A6 2.27562 -0.00010 0.00004 -0.00058 -0.00052 2.27510 A7 1.88428 0.00011 0.00043 -0.00025 0.00018 1.88446 A8 2.27566 -0.00009 -0.00052 0.00022 -0.00031 2.27535 A9 2.12323 -0.00002 0.00010 0.00005 0.00014 2.12338 A10 2.35015 0.00006 0.00099 -0.00072 0.00027 2.35042 A11 1.89008 -0.00011 -0.00045 0.00011 -0.00034 1.88974 A12 2.04295 0.00005 -0.00054 0.00062 0.00007 2.04302 A13 1.87663 -0.00020 -0.00031 0.00010 -0.00020 1.87643 D1 3.12987 0.00028 0.00885 0.00733 0.01618 -3.13713 D2 0.00518 -0.00012 -0.00611 0.00466 -0.00145 0.00372 D3 -0.00658 0.00021 0.00484 0.00387 0.00871 0.00213 D4 -3.13127 -0.00020 -0.01013 0.00120 -0.00893 -3.14020 D5 0.00148 -0.00008 -0.00058 -0.00363 -0.00421 -0.00273 D6 -3.13601 -0.00014 -0.00378 -0.00639 -0.01018 3.13700 D7 0.00860 -0.00025 -0.00680 -0.00245 -0.00925 -0.00066 D8 -3.13918 -0.00010 -0.00246 0.00091 -0.00155 -3.14072 D9 3.13130 0.00021 0.00993 0.00053 0.01046 -3.14143 D10 -0.01648 0.00035 0.01427 0.00390 0.01817 0.00169 D11 3.13069 0.00016 0.01020 0.00110 0.01129 -3.14121 D12 -0.00792 0.00021 0.00663 0.00027 0.00690 -0.00102 D13 -0.00538 0.00004 0.00631 -0.00191 0.00440 -0.00098 D14 3.13920 0.00008 0.00274 -0.00274 0.00000 3.13920 D15 0.00363 -0.00007 -0.00346 0.00217 -0.00129 0.00234 D16 -3.13558 -0.00004 -0.00631 0.00151 -0.00480 -3.14038 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.013866 0.001800 NO RMS Displacement 0.003642 0.001200 NO Predicted change in Energy=-1.334027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411537 0.613146 0.104693 2 6 0 0.034870 2.023996 0.335500 3 6 0 -1.046184 2.824708 0.237146 4 6 0 -2.233690 1.962998 -0.062014 5 1 0 1.077520 2.267600 0.542002 6 1 0 -1.135334 3.906790 0.339262 7 8 0 -3.418316 2.172291 -0.243466 8 8 0 0.145205 -0.468030 0.086238 9 8 0 -1.800536 0.623613 -0.135801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497681 0.000000 3 C 2.304632 1.348886 0.000000 4 C 2.273793 2.303933 1.497402 0.000000 5 H 2.268424 1.090461 2.216625 3.379605 0.000000 6 H 3.380384 2.216824 1.090539 2.268421 2.761299 7 O 3.404830 3.504524 2.506720 1.216580 4.564930 8 O 1.216241 2.506890 3.504897 3.404558 2.925850 9 O 1.409704 2.356250 2.356471 1.409617 3.383093 6 7 8 9 6 H 0.000000 7 O 2.925758 0.000000 8 O 4.565397 4.447323 0.000000 9 O 3.383405 2.242143 2.242074 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137076 -0.123809 -0.000916 2 6 0 0.674128 1.300525 -0.000784 3 6 0 -0.674758 1.300476 0.000590 4 6 0 -1.136717 -0.123885 0.000466 5 1 0 1.380173 2.131552 -0.001018 6 1 0 -1.381126 2.131331 0.000389 7 8 0 -2.223576 -0.670515 0.001010 8 8 0 2.223747 -0.670050 0.001962 9 8 0 0.000152 -0.957276 -0.002410 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4000422 2.4778425 1.7862722 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0089027831 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121822892411 A.U. after 11 cycles Convg = 0.9627D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000636967 0.000798954 0.000105768 2 6 -0.000234622 0.000011491 0.000007690 3 6 0.000227465 -0.000313893 -0.000060899 4 6 0.000057501 -0.000244246 -0.000194069 5 1 0.000031361 -0.000001060 -0.000014112 6 1 -0.000009419 -0.000042853 0.000045160 7 8 0.000191458 -0.000125457 0.000062289 8 8 0.000155662 -0.000394837 -0.000119107 9 8 0.000217560 0.000311902 0.000167280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798954 RMS 0.000257726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000492894 RMS 0.000160822 Search for a local minimum. Step number 26 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 16 15 18 17 20 19 21 22 23 24 25 26 DE= -1.16D-05 DEPred=-1.33D-05 R= 8.69D-01 SS= 1.41D+00 RLast= 3.60D-02 DXNew= 8.4090D-02 1.0788D-01 Trust test= 8.69D-01 RLast= 3.60D-02 DXMaxT set to 8.41D-02 ITU= 1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00463 0.00765 0.02058 0.02652 0.04393 Eigenvalues --- 0.05332 0.13537 0.15935 0.16952 0.22298 Eigenvalues --- 0.24031 0.27435 0.28646 0.31347 0.31643 Eigenvalues --- 0.34689 0.37849 0.50060 0.68724 0.97153 Eigenvalues --- 1.46282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.37623846D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.44967 0.16958 0.19727 0.18853 -0.00505 Iteration 1 RMS(Cart)= 0.00122885 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83021 -0.00025 -0.00048 0.00012 -0.00036 2.82985 R2 2.29836 0.00042 0.00055 -0.00008 0.00047 2.29883 R3 2.66396 -0.00044 -0.00083 -0.00023 -0.00106 2.66290 R4 2.54903 -0.00037 -0.00050 0.00013 -0.00037 2.54865 R5 2.06067 0.00003 0.00011 -0.00005 0.00006 2.06074 R6 2.82968 -0.00006 0.00000 0.00002 0.00001 2.82969 R7 2.06082 -0.00004 -0.00009 0.00003 -0.00006 2.06076 R8 2.29900 -0.00022 -0.00003 -0.00008 -0.00011 2.29889 R9 2.66379 -0.00049 -0.00070 0.00005 -0.00065 2.66314 A1 2.35083 0.00000 -0.00051 0.00040 -0.00011 2.35072 A2 1.88913 0.00016 0.00053 -0.00006 0.00046 1.88959 A3 2.04322 -0.00015 -0.00002 -0.00033 -0.00035 2.04287 A4 1.88502 -0.00014 -0.00048 0.00004 -0.00043 1.88459 A5 2.12307 0.00006 0.00019 -0.00008 0.00013 2.12320 A6 2.27510 0.00008 0.00024 0.00004 0.00030 2.27540 A7 1.88446 0.00001 0.00018 -0.00008 0.00010 1.88456 A8 2.27535 0.00000 -0.00019 0.00020 0.00001 2.27537 A9 2.12338 -0.00001 0.00001 -0.00012 -0.00011 2.12326 A10 2.35042 0.00010 0.00053 -0.00005 0.00048 2.35090 A11 1.88974 0.00000 -0.00011 -0.00002 -0.00013 1.88961 A12 2.04302 -0.00010 -0.00042 0.00008 -0.00034 2.04268 A13 1.87643 -0.00003 -0.00013 0.00013 0.00001 1.87643 D1 -3.13713 -0.00006 -0.00408 -0.00058 -0.00466 3.14139 D2 0.00372 -0.00005 -0.00289 -0.00107 -0.00397 -0.00024 D3 0.00213 -0.00001 -0.00205 -0.00015 -0.00220 -0.00007 D4 -3.14020 0.00000 -0.00087 -0.00064 -0.00151 3.14148 D5 -0.00273 0.00003 0.00209 0.00075 0.00284 0.00011 D6 3.13700 0.00007 0.00371 0.00109 0.00480 -3.14139 D7 -0.00066 -0.00001 0.00114 -0.00048 0.00067 0.00001 D8 -3.14072 -0.00002 -0.00048 -0.00041 -0.00089 3.14157 D9 -3.14143 -0.00003 -0.00018 0.00007 -0.00011 -3.14153 D10 0.00169 -0.00004 -0.00181 0.00014 -0.00167 0.00002 D11 -3.14121 -0.00003 -0.00028 -0.00006 -0.00034 -3.14155 D12 -0.00102 0.00003 0.00012 0.00096 0.00108 0.00006 D13 -0.00098 -0.00002 0.00118 -0.00012 0.00106 0.00008 D14 3.13920 0.00004 0.00158 0.00090 0.00247 -3.14151 D15 0.00234 -0.00004 -0.00141 -0.00103 -0.00244 -0.00010 D16 -3.14038 0.00001 -0.00109 -0.00022 -0.00131 3.14150 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.004853 0.001800 NO RMS Displacement 0.001229 0.001200 NO Predicted change in Energy=-1.471903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412030 0.613531 0.105426 2 6 0 0.034841 2.024060 0.336071 3 6 0 -1.045918 2.824693 0.236518 4 6 0 -2.233495 1.962963 -0.062335 5 1 0 1.077559 2.267435 0.542684 6 1 0 -1.135210 3.906712 0.338839 7 8 0 -3.418082 2.171737 -0.244252 8 8 0 0.145111 -0.467659 0.083842 9 8 0 -1.800780 0.623639 -0.133233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497492 0.000000 3 C 2.303961 1.348690 0.000000 4 C 2.273070 2.303869 1.497409 0.000000 5 H 2.268362 1.090495 2.216625 3.379620 0.000000 6 H 3.379721 2.216621 1.090508 2.268332 2.761364 7 O 3.403914 3.504463 2.506921 1.216522 4.564999 8 O 1.216488 2.506879 3.504489 3.403977 2.925873 9 O 1.409144 2.356041 2.356092 1.409275 3.382862 6 7 8 9 6 H 0.000000 7 O 2.926027 0.000000 8 O 4.565016 4.446392 0.000000 9 O 3.382957 2.241562 2.241550 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136520 -0.123800 0.000044 2 6 0 0.674321 1.300579 0.000018 3 6 0 -0.674369 1.300602 -0.000018 4 6 0 -1.136550 -0.123695 -0.000002 5 1 0 1.380681 2.131383 0.000069 6 1 0 -1.380683 2.131461 -0.000024 7 8 0 -2.223181 -0.670651 -0.000061 8 8 0 2.223212 -0.670558 -0.000095 9 8 0 0.000028 -0.956910 0.000118 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3994555 2.4789249 1.7867864 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0214012225 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121824230590 A.U. after 11 cycles Convg = 0.3732D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051838 0.000076488 0.000008041 2 6 0.000003280 -0.000022423 0.000003685 3 6 0.000006823 0.000003907 0.000002563 4 6 -0.000056402 -0.000007367 -0.000007746 5 1 0.000005696 -0.000002212 -0.000001439 6 1 -0.000006009 -0.000003141 -0.000002748 7 8 0.000045129 -0.000006738 0.000007270 8 8 0.000012045 -0.000043032 0.000002861 9 8 -0.000062401 0.000004517 -0.000012486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076488 RMS 0.000027753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058232 RMS 0.000015684 Search for a local minimum. Step number 27 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 16 15 18 17 20 19 21 22 23 24 25 26 27 DE= -1.34D-06 DEPred=-1.47D-06 R= 9.09D-01 SS= 1.41D+00 RLast= 9.95D-03 DXNew= 1.4142D-01 2.9837D-02 Trust test= 9.09D-01 RLast= 9.95D-03 DXMaxT set to 8.41D-02 ITU= 1 1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00463 0.00838 0.02068 0.02658 0.04381 Eigenvalues --- 0.05364 0.13507 0.15929 0.17052 0.22124 Eigenvalues --- 0.23803 0.27455 0.28421 0.31337 0.31632 Eigenvalues --- 0.35488 0.37768 0.50514 0.69756 0.95157 Eigenvalues --- 1.46068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.32762675D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88265 0.05617 0.02004 0.02290 0.01824 Iteration 1 RMS(Cart)= 0.00007443 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82985 -0.00002 -0.00001 -0.00009 -0.00010 2.82975 R2 2.29883 0.00004 0.00000 0.00005 0.00004 2.29887 R3 2.66290 0.00006 0.00004 0.00010 0.00014 2.66304 R4 2.54865 0.00001 0.00000 0.00003 0.00003 2.54868 R5 2.06074 0.00000 0.00001 0.00001 0.00001 2.06075 R6 2.82969 0.00001 0.00000 0.00004 0.00004 2.82973 R7 2.06076 0.00000 0.00000 -0.00001 -0.00001 2.06075 R8 2.29889 -0.00005 0.00001 -0.00004 -0.00002 2.29887 R9 2.66314 -0.00001 -0.00002 -0.00002 -0.00005 2.66310 A1 2.35072 0.00001 -0.00004 0.00007 0.00002 2.35075 A2 1.88959 0.00001 0.00000 0.00003 0.00003 1.88962 A3 2.04287 -0.00001 0.00004 -0.00009 -0.00005 2.04282 A4 1.88459 -0.00001 -0.00001 -0.00002 -0.00003 1.88456 A5 2.12320 0.00000 0.00000 -0.00001 -0.00001 2.12319 A6 2.27540 0.00001 0.00000 0.00004 0.00004 2.27543 A7 1.88456 0.00001 0.00001 0.00004 0.00004 1.88460 A8 2.27537 0.00000 -0.00002 0.00003 0.00001 2.27538 A9 2.12326 -0.00001 0.00001 -0.00007 -0.00006 2.12321 A10 2.35090 0.00000 -0.00001 0.00000 -0.00001 2.35089 A11 1.88961 0.00000 0.00001 -0.00003 -0.00002 1.88959 A12 2.04268 0.00000 0.00000 0.00003 0.00003 2.04271 A13 1.87643 -0.00001 -0.00001 -0.00001 -0.00002 1.87641 D1 3.14139 0.00000 0.00010 0.00013 0.00023 -3.14156 D2 -0.00024 0.00000 0.00016 0.00014 0.00030 0.00006 D3 -0.00007 0.00000 0.00003 0.00006 0.00008 0.00001 D4 3.14148 0.00000 0.00009 0.00006 0.00015 -3.14155 D5 0.00011 0.00000 -0.00010 -0.00002 -0.00012 -0.00002 D6 -3.14139 0.00000 -0.00016 -0.00008 -0.00024 3.14156 D7 0.00001 0.00000 0.00006 -0.00007 -0.00001 0.00000 D8 3.14157 0.00000 0.00006 -0.00002 0.00003 -3.14158 D9 -3.14153 0.00000 -0.00001 -0.00008 -0.00009 3.14156 D10 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 D11 -3.14155 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D12 0.00006 0.00000 -0.00012 0.00006 -0.00006 -0.00001 D13 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D14 -3.14151 0.00000 -0.00012 0.00002 -0.00010 3.14157 D15 -0.00010 0.00000 0.00014 -0.00002 0.00012 0.00002 D16 3.14150 0.00000 0.00004 0.00007 0.00010 -3.14158 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.146394D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 -DE/DX = 0.0 ! ! R2 R(1,8) 1.2165 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4091 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3487 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4974 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0905 -DE/DX = 0.0 ! ! R8 R(4,7) 1.2165 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4093 -DE/DX = 0.0 ! ! A1 A(2,1,8) 134.6866 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.2656 -DE/DX = 0.0 ! ! A3 A(8,1,9) 117.0478 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9788 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.6506 -DE/DX = 0.0 ! ! A6 A(3,2,5) 130.3706 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.9772 -DE/DX = 0.0 ! ! A8 A(2,3,6) 130.3689 -DE/DX = 0.0 ! ! A9 A(4,3,6) 121.654 -DE/DX = 0.0 ! ! A10 A(3,4,7) 134.6965 -DE/DX = 0.0 ! ! A11 A(3,4,9) 108.2667 -DE/DX = 0.0 ! ! A12 A(7,4,9) 117.0368 -DE/DX = 0.0 ! ! A13 A(1,9,4) 107.5117 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -180.0115 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) -0.0139 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -0.0041 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -180.0066 -DE/DX = 0.0 ! ! D5 D(2,1,9,4) 0.006 -DE/DX = 0.0 ! ! D6 D(8,1,9,4) 180.0119 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0006 -DE/DX = 0.0 ! ! D8 D(1,2,3,6) -180.0014 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) 180.0034 -DE/DX = 0.0 ! ! D10 D(5,2,3,6) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,3,4,7) -179.9973 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.0032 -DE/DX = 0.0 ! ! D13 D(6,3,4,7) 0.0045 -DE/DX = 0.0 ! ! D14 D(6,3,4,9) 180.0049 -DE/DX = 0.0 ! ! D15 D(3,4,9,1) -0.0057 -DE/DX = 0.0 ! ! D16 D(7,4,9,1) -180.0053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412030 0.613531 0.105426 2 6 0 0.034841 2.024060 0.336071 3 6 0 -1.045918 2.824693 0.236518 4 6 0 -2.233495 1.962963 -0.062335 5 1 0 1.077559 2.267435 0.542684 6 1 0 -1.135210 3.906712 0.338839 7 8 0 -3.418082 2.171737 -0.244252 8 8 0 0.145111 -0.467659 0.083842 9 8 0 -1.800780 0.623639 -0.133233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497492 0.000000 3 C 2.303961 1.348690 0.000000 4 C 2.273070 2.303869 1.497409 0.000000 5 H 2.268362 1.090495 2.216625 3.379620 0.000000 6 H 3.379721 2.216621 1.090508 2.268332 2.761364 7 O 3.403914 3.504463 2.506921 1.216522 4.564999 8 O 1.216488 2.506879 3.504489 3.403977 2.925873 9 O 1.409144 2.356041 2.356092 1.409275 3.382862 6 7 8 9 6 H 0.000000 7 O 2.926027 0.000000 8 O 4.565016 4.446392 0.000000 9 O 3.382957 2.241562 2.241550 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136520 -0.123800 0.000044 2 6 0 0.674321 1.300579 0.000018 3 6 0 -0.674369 1.300602 -0.000018 4 6 0 -1.136550 -0.123695 -0.000002 5 1 0 1.380681 2.131383 0.000069 6 1 0 -1.380683 2.131461 -0.000024 7 8 0 -2.223181 -0.670651 -0.000061 8 8 0 2.223212 -0.670558 -0.000095 9 8 0 0.000028 -0.956910 0.000118 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3994555 2.4789249 1.7867864 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56146 -1.46443 -1.39468 -1.28149 -0.99104 Alpha occ. eigenvalues -- -0.85100 -0.84154 -0.69442 -0.65606 -0.65402 Alpha occ. eigenvalues -- -0.61330 -0.57422 -0.56929 -0.56433 -0.47707 Alpha occ. eigenvalues -- -0.45212 -0.44339 -0.44186 Alpha virt. eigenvalues -- -0.05949 0.03456 0.03505 0.04416 0.06284 Alpha virt. eigenvalues -- 0.08132 0.11910 0.12557 0.13333 0.17668 Alpha virt. eigenvalues -- 0.20775 0.21025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687662 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153118 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153137 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687658 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809186 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809177 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 O 6.223906 0.000000 0.000000 8 O 0.000000 6.223933 0.000000 9 O 0.000000 0.000000 6.252223 Mulliken atomic charges: 1 1 C 0.312338 2 C -0.153118 3 C -0.153137 4 C 0.312342 5 H 0.190814 6 H 0.190823 7 O -0.223906 8 O -0.223933 9 O -0.252223 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312338 2 C 0.037696 3 C 0.037686 4 C 0.312342 7 O -0.223906 8 O -0.223933 9 O -0.252223 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 4.5771 Z= 0.0002 Tot= 4.5771 N-N= 1.770214012225D+02 E-N=-3.014768435569D+02 KE=-2.375818359232D+01 1|1|UNPC-CHWS-263|FOpt|RAM1|ZDO|C4H2O3|AM4010|03-Dec-2012|0||# opt am1 geom=connectivity||Maleic_opt||0,1|C,-0.4120296587,0.6135311429,0.105 4257282|C,0.0348412493,2.0240598732,0.3360714972|C,-1.0459176947,2.824 6934044,0.2365176298|C,-2.2334950968,1.9629627395,-0.0623352266|H,1.07 75588647,2.2674346245,0.5426838837|H,-1.1352103915,3.9067120701,0.3388 388908|O,-3.4180820998,2.1717372486,-0.2442519807|O,0.145111274,-0.467 6589033,0.0838424657|O,-1.8007795266,0.62363921,-0.133232818||Version= EM64W-G09RevC.01|State=1-A|HF=-0.1218242|RMSD=3.732e-009|RMSF=2.775e-0 05|Dipole=1.0330703,1.4364874,0.3348051|PG=C01 [X(C4H2O3)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 16:35:04 2012.