Entering Gaussian System, Link 0=g94 Input=path3_90.com Output=path3_90.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-4333.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 4335. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevC.3 26-Sep-1995 28-Feb-1998 *************************************** %chk=/itchy-tmp/path3_90 %mem=16000000 %rwf=/itchy-tmp/path3_90 %d2e=/itchy-tmp/path3_90 %int=/itchy-tmp/path3_90 Default route: MaxDisk=1800000000 ----------------------------------------------- # MP2(full)/6-311+G** opt=(z-matrix) optcyc=100 ----------------------------------------------- 1/6=100,10=7,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2,29=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/6=100,10=7/3(1); 99//99; 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/6=100/3(-8); 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------------------------- MP2(full)/6-311+G**, SN2(MeCl by hydroxide) ------------------------------------------- Symbolic Z-matrix: Charge =-1 Multiplicity = 1 C O 1 CO H 1 CH1 2 HCO1 H 1 CH2 2 HCO2 3 hcoh1 0 H 1 CH3 2 HCO3 3 hcoh2 0 x 1 1. 2 90. 3 180. 0 Cl 1 CCl 6 ClCX 2 ClcxO 0 H 2 HO 1 hoc 3 hoch 0 Variables: clcx 91.6205 hoc 105.8023 hcoh1 122.387 hcoh2 -118.8067 hoch -61.1287 ch1 1.0881 ch2 1.0882 ch3 1.0853 ho 0.9581 hco1 111.7448 hco2 111.7411 hco3 107.1192 CO 1.4511 CCl 3. Constants: clcxo 90. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 91.6205 estimate D2E/DX2 ! ! hoc 105.8023 estimate D2E/DX2 ! ! hcoh1 122.387 estimate D2E/DX2 ! ! hcoh2 -118.8067 estimate D2E/DX2 ! ! hoch -61.1287 estimate D2E/DX2 ! ! ch1 1.0881 estimate D2E/DX2 ! ! ch2 1.0882 estimate D2E/DX2 ! ! ch3 1.0853 estimate D2E/DX2 ! ! ho 0.9581 estimate D2E/DX2 ! ! hco1 111.7448 estimate D2E/DX2 ! ! hco2 111.7411 estimate D2E/DX2 ! ! hco3 107.1192 estimate D2E/DX2 ! ! CO 1.4511 estimate D2E/DX2 ! ! CCl 3. estimate D2E/DX2 ! ! clcxo 90. Frozen ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.451100( 1) 3 3 H 1 1.088100( 2) 2 111.745( 8) 4 4 H 1 1.088200( 3) 2 111.741( 9) 3 122.387( 14) 0 5 5 H 1 1.085300( 4) 2 107.119( 10) 3 -118.807( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.000000( 6) 6 91.621( 12) 2 90.000( 17) 0 8 7 H 2 0.958100( 7) 1 105.802( 13) 3 -61.129( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.451100 3 1 1.010674 0.000000 -0.403112 4 1 -0.541416 -0.853564 -0.403084 5 1 -0.499788 0.908860 -0.319470 6 -1 -1.000000 0.000000 0.000000 7 17 0.084838 -2.998800 0.000000 8 1 0.445129 -0.807306 1.712009 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451100 0.000000 3 H 1.088100 2.111768 0.000000 4 H 1.088200 2.111800 1.771315 0.000000 5 H 1.085300 2.052007 1.764800 1.764897 0.000000 6 X 1.000000 1.762297 2.050685 1.049451 1.085495 7 Cl 3.000000 3.332520 3.164249 2.270839 3.964046 8 H 1.944442 0.958100 2.333521 2.334315 2.822233 6 7 8 6 X 0.000000 7 Cl 3.188993 0.000000 8 H 2.381410 2.804181 0.000000 Interatomic angles: O2-C1-H3=111.7448 O2-C1-H4=111.7411 H3-C1-H4=108.9597 O2-C1-H5=107.1192 H3-C1-H5=108.5835 H4-C1-H5=108.5849 O2-C1-X6= 90. H3-C1-X6=158.2552 H4-C1-X6= 60.163 H5-C1-X6= 62.5802 O2-C1-Cl7= 90. H3-C1-Cl7= 88.4948 H4-C1-Cl7= 39.6463 H5-C1-Cl7=148.2242 X6-C1-Cl7= 91.6205 C1-O2-H8=105.8023 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.350520 0.696191 0.015887 2 8 -1.701862 -0.710046 -0.053020 3 1 -1.229809 1.031629 1.043930 4 1 -0.437368 0.911013 -0.535641 5 1 -2.166171 1.251767 -0.435693 6 17 1.560186 -0.029985 -0.005537 7 1 -0.971788 -1.181450 0.350371 ---------------------------------------------------------- Rotational constants (GHZ): 24.7565195 3.1203450 2.8249938 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 91.7985332821 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.678D-03 Projected CNDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.646983649 A.U. after 13 cycles Convg = 0.3626D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37815396 words. Actual scratch disk usage= 37345881 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1982770341D-01 E2= -0.7095350369D-01 alpha-beta T2 = 0.1177690246D+00 E2= -0.4574509468D+00 beta-beta T2 = 0.1982770341D-01 E2= -0.7095350369D-01 ANorm= 0.1075836619D+01 E2 = -0.5993579542D+00 EUMP2 = -0.57524634160310D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007907426 0.004438101 0.011709989 2 8 0.001072756 0.010204741 -0.015370233 3 1 0.003983499 -0.001682985 -0.000272847 4 1 0.003522126 0.001148404 0.002970091 5 1 -0.001456917 0.009368181 0.003157641 6 17 0.003423254 -0.013843860 0.002996457 7 1 -0.002637293 -0.009632583 -0.005191097 ------------------------------------------------------------------- Cartesian Forces: Max 0.015370233 RMS 0.007041022 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.020561( 1) 3 H 1 0.003801( 2) 2 -0.002513( 8) 4 H 1 -0.003753( 3) 2 -0.003498( 9) 3 -0.004506( 14) 0 5 H 1 0.007587( 4) 2 -0.011569( 10) 3 0.006346( 15) 0 X 1 0.000000( 5) 2 0.000480( 11) 3 -0.017180( 16) 0 6 Cl 1 0.013935( 6) 6 0.017180( 12) 2 -0.016981( 17) 0 7 H 2 0.005478( 7) 1 -0.012575( 13) 3 -0.012126( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020561330 RMS 0.010878220 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.51877 -20.39621 -11.10322 -10.24454 -7.71144 Alpha occ. eigenvalues -- -7.71137 -7.71128 -1.18736 -0.77043 -0.75099 Alpha occ. eigenvalues -- -0.52253 -0.45232 -0.42707 -0.35016 -0.29312 Alpha occ. eigenvalues -- -0.17232 -0.17044 -0.16526 Alpha virt. eigenvalues -- 0.19447 0.22360 0.23242 0.25023 0.29554 Alpha virt. eigenvalues -- 0.29898 0.30142 0.38171 0.39653 0.42398 Alpha virt. eigenvalues -- 0.43176 0.45549 0.45668 0.48289 0.49650 Alpha virt. eigenvalues -- 0.51402 0.58661 0.70447 0.72772 0.83517 Alpha virt. eigenvalues -- 0.84416 0.85578 0.88801 0.90331 0.98086 Alpha virt. eigenvalues -- 1.01232 1.05130 1.20561 1.34293 1.35663 Alpha virt. eigenvalues -- 1.40779 1.42592 1.45139 1.45252 1.46388 Alpha virt. eigenvalues -- 1.47856 1.50967 1.55919 1.60036 1.80195 Alpha virt. eigenvalues -- 1.84895 1.91725 1.96403 1.97437 2.00255 Alpha virt. eigenvalues -- 2.08704 2.12738 2.25031 2.46767 2.52213 Alpha virt. eigenvalues -- 2.58729 2.68044 2.86447 2.89721 2.90466 Alpha virt. eigenvalues -- 2.92264 2.92508 2.99505 3.04078 3.05868 Alpha virt. eigenvalues -- 3.16876 3.33745 3.47519 3.63211 3.73612 Alpha virt. eigenvalues -- 3.83732 4.32053 4.36474 4.46345 4.58111 Alpha virt. eigenvalues -- 5.71572 6.07256 6.33136 10.59045 25.23300 Alpha virt. eigenvalues -- 26.95514 26.97385 27.08477 51.75828 219.42541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803742 0.151867 0.418538 0.458173 0.407966 -0.055538 2 O 0.151867 8.170379 -0.045365 -0.027243 -0.060984 -0.029267 3 H 0.418538 -0.045365 0.632475 -0.031027 -0.044631 -0.005041 4 H 0.458173 -0.027243 -0.031027 0.501192 -0.041424 -0.038810 5 H 0.407966 -0.060984 -0.044631 -0.041424 0.673624 0.009462 6 Cl -0.055538 -0.029267 -0.005041 -0.038810 0.009462 18.047687 7 H -0.011183 0.308946 -0.005415 -0.006910 0.007316 0.019604 7 1 C -0.011183 2 O 0.308946 3 H -0.005415 4 H -0.006910 5 H 0.007316 6 Cl 0.019604 7 H 0.412832 Total atomic charges: 1 1 C -0.173565 2 O -0.468334 3 H 0.080468 4 H 0.186048 5 H 0.048670 6 Cl -0.948097 7 H 0.274810 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.141621 2 O -0.193524 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.948097 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 426.1507 Charge= -1.0000 electrons Dipole moment (Debye): X= -4.6843 Y= 1.0998 Z= 0.6751 Tot= 4.8588 Quadrupole moment (Debye-Ang): XX= -49.9413 YY= -29.8715 ZZ= -30.5243 XY= -2.5073 XZ= -0.8054 YZ= -1.2110 Octapole moment (Debye-Ang**2): XXX= -19.4027 YYY= -4.3908 ZZZ= 0.5057 XYY= -3.9266 XXY= 6.5914 XXZ= 0.1049 XZZ= -5.2183 YZZ= -0.4795 YYZ= 1.2236 XYZ= 1.1318 Hexadecapole moment (Debye-Ang**3): XXXX= -543.0664 YYYY= -89.4942 ZZZZ= -46.5913 XXXY= -9.4321 XXXZ= 1.4166 YYYX= 5.7412 YYYZ= -2.2761 ZZZX= -0.8598 ZZZY= -0.4559 XXYY= -101.6917 XXZZ= -89.3044 YYZZ= -23.2657 XXYZ= -1.9055 YYXZ= -1.2553 ZZXY= 1.0442 N-N= 9.179853328206D+01 E-N=-1.558191371259D+03 KE= 5.746179954497D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.41028 hoc 0.00000 0.16000 hcoh1 0.08526 0.00000 0.33721 hcoh2 0.14122 0.00000 -0.11904 0.36536 hoch -0.01016 0.00000 0.01016 0.01016 0.04063 ch1 0.00000 0.00000 0.00000 0.00000 0.00000 ch2 0.00000 0.00000 0.00000 0.00000 0.00000 ch3 0.00000 0.00000 0.00000 0.00000 0.00000 ho 0.00000 0.00000 0.00000 0.00000 0.00000 hco1 -0.00287 0.00000 -0.06991 0.05825 0.00000 hco2 0.09489 0.00000 0.03008 -0.04102 0.00000 hco3 -0.03952 0.00000 0.04958 -0.04379 0.00000 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 clcxo -0.06614 0.00000 -0.09724 -0.05484 0.00000 ch1 ch2 ch3 ho hco1 ch1 0.35033 ch2 0.00000 0.35021 ch3 0.00000 0.00000 0.35361 ho 0.00000 0.00000 0.00000 0.55884 hco1 0.00000 0.00000 0.00000 0.00000 0.27709 hco2 0.00000 0.00000 0.00000 0.00000 0.06246 hco3 0.00000 0.00000 0.00000 0.00000 0.05864 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 clcxo 0.00000 0.00000 0.00000 0.00000 0.02994 hco2 hco3 CO CCl clcxo hco2 0.33446 hco3 0.07260 0.33792 CO 0.00000 0.00000 0.38101 CCl 0.00000 0.00000 0.00000 0.02431 clcxo 0.00109 0.09524 0.00000 0.00000 0.43765 Eigenvalues --- 0.02431 0.03697 0.11541 0.16000 0.18311 Eigenvalues --- 0.26361 0.35021 0.35033 0.35361 0.38101 Eigenvalues --- 0.42905 0.51659 0.55821 0.558841000.00000 RFO step: Lambda=-1.14684646D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.59908 0.01718 0.00000 0.02568 0.02568 1.62476 hoc 1.84660 -0.01257 0.00000 -0.04937 -0.04937 1.79723 hcoh1 2.13606 -0.00451 0.00000 -0.00774 -0.00774 2.12831 hcoh2 -2.07357 0.00635 0.00000 0.00084 0.00084 -2.07273 hoch -1.06690 -0.01213 0.00000 -0.15033 -0.15033 -1.21722 ch1 2.05621 0.00380 0.00000 0.00707 0.00707 2.06328 ch2 2.05640 -0.00375 0.00000 -0.00699 -0.00699 2.04941 ch3 2.05092 0.00759 0.00000 0.01399 0.01399 2.06491 ho 1.81055 0.00548 0.00000 0.00647 0.00647 1.81701 hco1 1.95031 -0.00251 0.00000 -0.00242 -0.00242 1.94790 hco2 1.95025 -0.00350 0.00000 -0.00932 -0.00932 1.94093 hco3 1.86958 -0.01157 0.00000 -0.01584 -0.01584 1.85374 CO 2.74218 -0.02056 0.00000 -0.03527 -0.03527 2.70691 CCl 5.66918 0.01394 0.00000 0.26220 0.26220 5.93138 clcxo 1.57080 -0.01698 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.020561 0.000450 NO RMS Force 0.010510 0.000300 NO Maximum Displacement 0.262200 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-2.045844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.432437( 1) 3 3 H 1 1.091843( 2) 2 111.606( 8) 4 4 H 1 1.084503( 3) 2 111.207( 9) 3 121.943( 14) 0 5 5 H 1 1.092703( 4) 2 106.212( 10) 3 -118.759( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.138750( 6) 6 93.092( 12) 2 90.000( 17) 0 8 7 H 2 0.961522( 7) 1 102.974( 13) 3 -69.742( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.432437 3 1 1.015126 0.000000 -0.402046 4 1 -0.534931 -0.857956 -0.392311 5 1 -0.504820 0.919832 -0.305067 6 -1 -1.000000 0.000000 0.000000 7 17 0.169303 -3.134181 0.000000 8 1 0.324429 -0.879018 1.648301 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432437 0.000000 3 H 1.091843 2.096618 0.000000 4 H 1.084503 2.086131 1.771682 0.000000 5 H 1.092703 2.029743 1.779250 1.780181 0.000000 6 X 1.000000 1.746962 2.054841 1.051801 1.088283 7 Cl 3.138750 3.450164 3.271108 2.414758 4.120986 8 H 1.896002 0.961522 2.335306 2.214281 2.781935 6 7 8 6 X 0.000000 7 Cl 3.345200 0.000000 8 H 2.289909 2.797628 0.000000 Interatomic angles: O2-C1-H3=111.6063 O2-C1-H4=111.2072 H3-C1-H4=108.9891 O2-C1-H5=106.2116 H3-C1-H5=109.0702 H4-C1-H5=109.6989 O2-C1-X6= 90. H3-C1-X6=158.3937 H4-C1-X6= 60.4456 H5-C1-X6= 62.4843 O2-C1-Cl7= 90. H3-C1-Cl7= 87.1254 H4-C1-Cl7= 40.2398 H5-C1-Cl7=149.9386 X6-C1-Cl7= 93.092 C1-O2-H8=102.9736 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.431629 0.682194 0.009153 2 8 -1.753441 -0.713010 -0.032325 3 1 -1.290393 1.031931 1.033778 4 1 -0.535406 0.895269 -0.563150 5 1 -2.283542 1.205025 -0.432314 6 17 1.626876 -0.022875 -0.004042 7 1 -0.930253 -1.132427 0.234086 ---------------------------------------------------------- Rotational constants (GHZ): 25.4170715 2.8794545 2.6309933 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.1646466654 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.407D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.654042104 A.U. after 10 cycles Convg = 0.9264D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37583096 words. Actual scratch disk usage= 37116270 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1965453507D-01 E2= -0.7068022365D-01 alpha-beta T2 = 0.1171751884D+00 E2= -0.4565460014D+00 beta-beta T2 = 0.1965453507D-01 E2= -0.7068022365D-01 ANorm= 0.1075399581D+01 E2 = -0.5979064487D+00 EUMP2 = -0.57525194855221D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006963539 0.011489254 0.003878777 2 8 0.003784727 0.000463241 -0.005878936 3 1 0.001680426 -0.001096379 -0.000806441 4 1 0.001141566 -0.001483225 -0.000723900 5 1 0.000654695 0.003100398 0.000173323 6 17 0.002154380 -0.006172637 0.003314373 7 1 -0.002452254 -0.006300651 0.000042803 ------------------------------------------------------------------- Cartesian Forces: Max 0.011489254 RMS 0.004156781 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.005836( 1) 3 H 1 0.001859( 2) 2 0.000270( 8) 4 H 1 0.000872( 3) 2 0.000898( 9) 3 -0.003350( 14) 0 5 H 1 0.002259( 4) 2 -0.001729( 10) 3 0.004096( 15) 0 X 1 0.000000( 5) 2 0.001060( 11) 3 -0.010785( 16) 0 6 Cl 1 0.006280( 6) 6 0.010785( 12) 2 -0.019630( 17) 0 7 H 2 0.004942( 7) 1 -0.001989( 13) 3 -0.007936( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019630180 RMS 0.006770652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 2.74D+00 RLast= 3.11D-01 DXMaxT set to 4.24D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.40898 hoc 0.00089 0.16138 hcoh1 0.08569 -0.00035 0.33706 hcoh2 0.14093 0.00050 -0.11896 0.36534 hoch -0.00606 0.00152 0.00867 0.01174 0.03713 ch1 -0.00025 0.00004 0.00009 -0.00008 0.00050 ch2 -0.00011 0.00066 0.00002 0.00006 0.00162 ch3 -0.00030 -0.00029 0.00011 -0.00014 -0.00013 ho -0.00057 0.00070 0.00018 -0.00008 0.00247 hco1 -0.00296 0.00032 -0.06989 0.05827 0.00084 hco2 0.09484 0.00068 0.03008 -0.04093 0.00157 hco3 -0.03942 0.00079 0.04952 -0.04363 0.00156 CO 0.00072 0.00082 -0.00028 0.00036 0.00059 CCl -0.00646 -0.00398 0.00238 -0.00273 0.00206 clcxo -0.06545 -0.00134 -0.09745 -0.05481 -0.00408 ch1 ch2 ch3 ho hco1 ch1 0.35029 ch2 -0.00006 0.35037 ch3 -0.00002 -0.00017 0.35367 ho -0.00013 0.00004 -0.00021 0.55863 hco1 -0.00003 0.00007 -0.00009 0.00000 0.27712 hco2 -0.00005 0.00018 -0.00017 0.00008 0.06254 hco3 -0.00004 0.00026 -0.00019 0.00018 0.05876 CO 0.00005 0.00045 -0.00016 0.00052 0.00022 CCl -0.00068 -0.00301 0.00061 -0.00414 -0.00154 clcxo 0.00019 -0.00019 0.00038 0.00018 0.02987 hco2 hco3 CO CCl clcxo hco2 0.33467 hco3 0.07289 0.33828 CO 0.00045 0.00051 0.38148 CCl -0.00298 -0.00314 -0.00198 0.02779 clcxo 0.00084 0.09481 -0.00096 0.00711 0.43765 Eigenvalues --- 0.02696 0.03463 0.11433 0.16148 0.18316 Eigenvalues --- 0.26366 0.35027 0.35042 0.35368 0.38149 Eigenvalues --- 0.42950 0.51667 0.55714 0.558801000.00000 RFO step: Lambda=-1.46518353D-03. Quartic linear search produced a step of 0.90170. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.62476 0.01078 0.02316 0.01061 0.03377 1.65853 hoc 1.79723 -0.00199 -0.04452 0.04700 0.00248 1.79971 hcoh1 2.12831 -0.00335 -0.00698 -0.00834 -0.01532 2.11299 hcoh2 -2.07273 0.00410 0.00075 0.00650 0.00725 -2.06548 hoch -1.21722 -0.00794 -0.13555 -0.12159 -0.25714 -1.47437 ch1 2.06328 0.00186 0.00638 0.00059 0.00697 2.07025 ch2 2.04941 0.00087 -0.00630 0.01494 0.00864 2.05805 ch3 2.06491 0.00226 0.01261 -0.00707 0.00554 2.07045 ho 1.81701 0.00494 0.00583 0.00865 0.01448 1.83149 hco1 1.94790 0.00027 -0.00218 0.00029 -0.00189 1.94601 hco2 1.94093 0.00090 -0.00840 0.00857 0.00017 1.94111 hco3 1.85374 -0.00173 -0.01428 0.02295 0.00866 1.86241 CO 2.70691 -0.00584 -0.03180 0.01933 -0.01247 2.69444 CCl 5.93138 0.00628 0.23643 0.02640 0.26283 6.19421 clcxo 1.57080 -0.01963 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.010785 0.000450 NO RMS Force 0.004799 0.000300 NO Maximum Displacement 0.262827 0.001800 NO RMS Displacement 0.095649 0.001200 NO Predicted change in Energy=-2.389469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.425837( 1) 3 3 H 1 1.095531( 2) 2 111.498( 8) 4 4 H 1 1.089073( 3) 2 111.217( 9) 3 121.065( 14) 0 5 5 H 1 1.095636( 4) 2 106.708( 10) 3 -118.343( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.277833( 6) 6 95.027( 12) 2 90.000( 17) 0 8 7 H 2 0.969183( 7) 1 103.116( 13) 3 -84.475( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.425837 3 1 1.019314 0.000000 -0.401483 4 1 -0.523884 -0.869643 -0.394139 5 1 -0.498196 0.923580 -0.314990 6 -1 -1.000000 0.000000 0.000000 7 17 0.287207 -3.265226 0.000000 8 1 0.090879 -0.939515 1.645767 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425837 0.000000 3 H 1.095531 2.092391 0.000000 4 H 1.089073 2.083999 1.771382 0.000000 5 H 1.095636 2.032654 1.778572 1.795153 0.000000 6 X 1.000000 1.741555 2.058838 1.066917 1.097282 7 Cl 3.277833 3.574521 3.370292 2.559693 4.273426 8 H 1.897234 0.969183 2.436372 2.131674 2.768159 6 7 8 6 X 0.000000 7 Cl 3.509786 0.000000 8 H 2.186608 2.855875 0.000000 Interatomic angles: O2-C1-H3=111.4983 O2-C1-H4=111.2171 H3-C1-H4=108.3573 O2-C1-H5=106.7081 H3-C1-H5=108.5248 H4-C1-H5=110.5082 O2-C1-X6= 90. H3-C1-X6=158.5017 H4-C1-X6= 61.2468 H5-C1-X6= 62.9538 O2-C1-Cl7= 90. H3-C1-Cl7= 85.3238 H4-C1-Cl7= 41.1232 H5-C1-Cl7=151.5896 X6-C1-Cl7= 95.0268 C1-O2-H8=103.1159 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.508403 0.676378 -0.002516 2 8 -1.810707 -0.717037 0.002010 3 1 -1.336015 1.053097 1.011661 4 1 -0.623083 0.885672 -0.601253 5 1 -2.383384 1.187172 -0.419549 6 17 1.694911 -0.018580 -0.000202 7 1 -0.934930 -1.132054 0.011583 ---------------------------------------------------------- Rotational constants (GHZ): 25.5603185 2.6605840 2.4464612 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.2919359083 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.229D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.657051728 A.U. after 11 cycles Convg = 0.2427D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10018553D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37420477 words. Actual scratch disk usage= 36955485 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1955495011D-01 E2= -0.7044198218D-01 alpha-beta T2 = 0.1170603071D+00 E2= -0.4560704958D+00 beta-beta T2 = 0.1955495011D-01 E2= -0.7044198218D-01 ANorm= 0.1075253555D+01 E2 = -0.5969544602D+00 EUMP2 = -0.57525400618845D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002558184 0.008802128 -0.001463986 2 8 0.000201560 -0.008886802 0.000027598 3 1 -0.000122243 -0.001499992 0.000306579 4 1 0.001271072 0.000690249 -0.000481186 5 1 0.000125828 0.000298826 -0.000012521 6 17 0.000123260 -0.001563905 0.003337753 7 1 0.000958707 0.002159496 -0.001714237 ------------------------------------------------------------------- Cartesian Forces: Max 0.008886802 RMS 0.003024442 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.001687( 1) 3 H 1 -0.000226( 2) 2 -0.000498( 8) 4 H 1 -0.000988( 3) 2 0.001852( 9) 3 -0.001406( 14) 0 5 H 1 0.000198( 4) 2 -0.000096( 10) 3 0.000501( 15) 0 X 1 0.000000( 5) 2 0.001812( 11) 3 0.000088( 16) 0 6 Cl 1 0.001569( 6) 6 -0.000088( 12) 2 -0.020595( 17) 0 7 H 2 -0.002392( 7) 1 -0.002203( 13) 3 0.002073( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020595210 RMS 0.005025601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 Trust test= 8.61D-01 RLast= 3.70D-01 DXMaxT set to 6.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.40845 hoc 0.00102 0.16140 hcoh1 0.08609 -0.00040 0.33682 hcoh2 0.14071 0.00052 -0.11882 0.36526 hoch -0.00413 0.00039 0.00664 0.01303 0.03865 ch1 -0.00031 0.00007 0.00015 -0.00011 0.00051 ch2 -0.00018 0.00069 0.00009 0.00002 0.00155 ch3 -0.00036 -0.00027 0.00016 -0.00017 -0.00008 ho -0.00056 0.00077 0.00024 -0.00013 0.00150 hco1 -0.00295 0.00031 -0.06990 0.05828 0.00085 hco2 0.09449 0.00066 0.03024 -0.04101 0.00417 hco3 -0.03959 0.00082 0.04964 -0.04370 0.00231 CO 0.00097 0.00078 -0.00045 0.00046 -0.00053 CCl -0.00874 -0.00285 0.00460 -0.00412 0.00287 clcxo -0.06564 -0.00135 -0.09736 -0.05486 -0.00256 ch1 ch2 ch3 ho hco1 ch1 0.35029 ch2 -0.00006 0.35038 ch3 -0.00003 -0.00017 0.35367 ho -0.00011 0.00007 -0.00019 0.55874 hco1 -0.00003 0.00007 -0.00009 -0.00001 0.27712 hco2 -0.00012 0.00010 -0.00023 -0.00007 0.06256 hco3 -0.00006 0.00024 -0.00021 0.00017 0.05877 CO 0.00008 0.00048 -0.00013 0.00054 0.00021 CCl -0.00076 -0.00302 0.00050 -0.00327 -0.00153 clcxo 0.00015 -0.00024 0.00035 0.00009 0.02989 hco2 hco3 CO CCl clcxo hco2 0.33466 hco3 0.07280 0.33823 CO 0.00058 0.00059 0.38137 CCl -0.00565 -0.00399 -0.00073 0.02455 clcxo 0.00083 0.09476 -0.00088 0.00556 0.43765 Eigenvalues --- 0.02344 0.03638 0.11416 0.16143 0.18305 Eigenvalues --- 0.26364 0.35027 0.35042 0.35368 0.38137 Eigenvalues --- 0.42954 0.51663 0.55670 0.558871000.00000 RFO step: Lambda=-2.61720820D-04. Quartic linear search produced a step of -0.02957. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.65853 -0.00009 -0.00100 0.00380 0.00280 1.66133 hoc 1.79971 -0.00220 -0.00007 -0.01256 -0.01263 1.78708 hcoh1 2.11299 -0.00141 0.00045 -0.00959 -0.00914 2.10385 hcoh2 -2.06548 0.00050 -0.00021 -0.00205 -0.00227 -2.06775 hoch -1.47437 0.00207 0.00760 0.04347 0.05107 -1.42329 ch1 2.07025 -0.00023 -0.00021 -0.00038 -0.00059 2.06967 ch2 2.05805 -0.00099 -0.00026 -0.00226 -0.00251 2.05554 ch3 2.07045 0.00020 -0.00016 0.00065 0.00048 2.07093 ho 1.83149 -0.00239 -0.00043 -0.00360 -0.00403 1.82747 hco1 1.94601 -0.00050 0.00006 -0.00508 -0.00503 1.94098 hco2 1.94111 0.00185 -0.00001 0.00627 0.00626 1.94737 hco3 1.86241 -0.00010 -0.00026 0.00121 0.00095 1.86336 CO 2.69444 -0.00169 0.00037 -0.00455 -0.00418 2.69026 CCl 6.19421 0.00157 -0.00777 0.06520 0.05743 6.25163 clcxo 1.57080 -0.02060 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.002392 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.057429 0.001800 NO RMS Displacement 0.020443 0.001200 NO Predicted change in Energy=-1.319878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.423625( 1) 3 3 H 1 1.095220( 2) 2 111.210( 8) 4 4 H 1 1.087743( 3) 2 111.576( 9) 3 120.542( 14) 0 5 5 H 1 1.095891( 4) 2 106.763( 10) 3 -118.473( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.308223( 6) 6 95.187( 12) 2 90.000( 17) 0 8 7 H 2 0.967053( 7) 1 102.392( 13) 3 -81.549( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.423625 3 1 1.021029 0.000000 -0.396241 4 1 -0.514024 -0.871185 -0.399999 5 1 -0.500262 0.922399 -0.316061 6 -1 -1.000000 0.000000 0.000000 7 17 0.299089 -3.294675 0.000000 8 1 0.138816 -0.934265 1.631160 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423625 0.000000 3 H 1.095220 2.086723 0.000000 4 H 1.087743 2.085376 1.765040 0.000000 5 H 1.095891 2.031648 1.780892 1.795600 0.000000 6 X 1.000000 1.739744 2.059506 1.074773 1.095652 7 Cl 3.308223 3.601534 3.396040 2.587364 4.303786 8 H 1.884888 0.967053 2.400313 2.134429 2.765374 6 7 8 6 X 0.000000 7 Cl 3.541541 0.000000 8 H 2.197825 2.873657 0.000000 Interatomic angles: O2-C1-H3=111.2102 O2-C1-H4=111.5759 H3-C1-H4=107.909 O2-C1-H5=106.7625 H3-C1-H5=108.7369 H4-C1-H5=110.6307 O2-C1-X6= 90. H3-C1-X6=158.7898 H4-C1-X6= 61.7994 H5-C1-X6= 62.8392 O2-C1-Cl7= 90. H3-C1-Cl7= 85.1652 H4-C1-Cl7= 40.9826 H5-C1-Cl7=151.5836 X6-C1-Cl7= 95.1871 C1-O2-H8=102.3924 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.524972 0.674383 -0.001337 2 8 -1.822972 -0.717700 -0.004262 3 1 -1.352309 1.040503 1.016333 4 1 -0.637972 0.894807 -0.591106 5 1 -2.401087 1.186024 -0.415611 6 17 1.709960 -0.018112 -0.000982 7 1 -0.944345 -1.118135 0.049196 ---------------------------------------------------------- Rotational constants (GHZ): 25.6465562 2.6157474 2.4091825 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 87.9584013156 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.233D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.657501951 A.U. after 10 cycles Convg = 0.2225D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37420477 words. Actual scratch disk usage= 36955514 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1952179340D-01 E2= -0.7039619181D-01 alpha-beta T2 = 0.1169081713D+00 E2= -0.4558703600D+00 beta-beta T2 = 0.1952179340D-01 E2= -0.7039619181D-01 ANorm= 0.1075151970D+01 E2 = -0.5966627437D+00 EUMP2 = -0.57525416469467D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001310455 0.010043127 -0.002934042 2 8 0.000426605 -0.008207526 -0.000160742 3 1 0.000132911 -0.000657177 -0.000424098 4 1 -0.000051011 -0.000300172 -0.000175882 5 1 0.000346931 -0.000132068 -0.000142110 6 17 0.000262377 -0.000784687 0.003235417 7 1 0.000192643 0.000038503 0.000601457 ------------------------------------------------------------------- Cartesian Forces: Max 0.010043127 RMS 0.003017611 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000441( 1) 3 H 1 0.000277( 2) 2 0.000719( 8) 4 H 1 0.000329( 3) 2 0.000121( 9) 3 -0.000208( 14) 0 5 H 1 -0.000229( 4) 2 0.000450( 10) 3 0.000480( 15) 0 X 1 0.000000( 5) 2 0.001829( 11) 3 -0.001190( 16) 0 6 Cl 1 0.000805( 6) 6 0.001190( 12) 2 -0.020144( 17) 0 7 H 2 0.000120( 7) 1 0.001077( 13) 3 0.000350( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020143810 RMS 0.004803554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 Trust test= 1.20D+00 RLast= 7.92D-02 DXMaxT set to 6.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.40742 hoc 0.00187 0.16363 hcoh1 0.08724 0.00027 0.33642 hcoh2 0.14063 0.00118 -0.11842 0.36538 hoch -0.00720 -0.00327 0.00664 0.01215 0.03692 ch1 -0.00040 0.00039 0.00038 -0.00007 -0.00038 ch2 -0.00011 0.00123 0.00035 0.00013 0.00051 ch3 -0.00037 -0.00056 0.00001 -0.00025 0.00067 ho -0.00028 0.00123 0.00032 0.00000 0.00074 hco1 -0.00271 0.00149 -0.06941 0.05859 -0.00133 hco2 0.09372 0.00018 0.03048 -0.04126 0.00484 hco3 -0.03994 0.00116 0.05006 -0.04371 0.00117 CO 0.00137 0.00164 -0.00023 0.00075 -0.00236 CCl -0.01634 -0.00775 0.00706 -0.00723 -0.00155 clcxo -0.06623 0.00011 -0.09617 -0.05465 -0.00659 ch1 ch2 ch3 ho hco1 ch1 0.35030 ch2 0.00000 0.35049 ch3 -0.00005 -0.00023 0.35369 ho -0.00002 0.00020 -0.00026 0.55886 hco1 0.00010 0.00033 -0.00022 0.00024 0.27771 hco2 -0.00029 -0.00009 -0.00014 -0.00017 0.06224 hco3 -0.00009 0.00027 -0.00022 0.00027 0.05887 CO 0.00021 0.00070 -0.00024 0.00072 0.00067 CCl -0.00228 -0.00471 0.00171 -0.00337 -0.00527 clcxo 0.00017 -0.00001 0.00025 0.00045 0.03049 hco2 hco3 CO CCl clcxo hco2 0.33457 hco3 0.07252 0.33811 CO 0.00044 0.00074 0.38167 CCl -0.00771 -0.00686 -0.00247 0.01656 clcxo 0.00010 0.09458 -0.00030 -0.00316 0.43765 Eigenvalues --- 0.01419 0.03403 0.11446 0.16405 0.18344 Eigenvalues --- 0.26396 0.35032 0.35053 0.35372 0.38170 Eigenvalues --- 0.42943 0.51663 0.55638 0.558901000.00000 RFO step: Lambda=-8.75553676D-05. Quartic linear search produced a step of 0.22367. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.66133 0.00119 0.00063 0.00949 0.01012 1.67145 hoc 1.78708 0.00108 -0.00282 0.01374 0.01092 1.79800 hcoh1 2.10385 -0.00021 -0.00204 -0.00425 -0.00630 2.09755 hcoh2 -2.06775 0.00048 -0.00051 -0.00354 -0.00404 -2.07179 hoch -1.42329 0.00035 0.01142 0.00724 0.01866 -1.40463 ch1 2.06967 0.00028 -0.00013 0.00149 0.00136 2.07103 ch2 2.05554 0.00033 -0.00056 0.00249 0.00193 2.05747 ch3 2.07093 -0.00023 0.00011 -0.00117 -0.00106 2.06987 ho 1.82747 0.00012 -0.00090 0.00153 0.00062 1.82809 hco1 1.94098 0.00072 -0.00112 0.00440 0.00328 1.94426 hco2 1.94737 0.00012 0.00140 -0.00400 -0.00260 1.94476 hco3 1.86336 0.00045 0.00021 0.00417 0.00438 1.86774 CO 2.69026 0.00044 -0.00094 0.00271 0.00178 2.69204 CCl 6.25163 0.00081 0.01285 0.05799 0.07083 6.32247 clcxo 1.57080 -0.02014 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.070832 0.001800 NO RMS Displacement 0.019477 0.001200 NO Predicted change in Energy=-4.904199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.424566( 1) 3 3 H 1 1.095941( 2) 2 111.398( 8) 4 4 H 1 1.088764( 3) 2 111.427( 9) 3 120.181( 14) 0 5 5 H 1 1.095328( 4) 2 107.014( 10) 3 -118.705( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.345705( 6) 6 95.767( 12) 2 90.000( 17) 0 8 7 H 2 0.967384( 7) 1 103.018( 13) 3 -80.479( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.424566 3 1 1.020396 0.000000 -0.399848 4 1 -0.509528 -0.876123 -0.397739 5 1 -0.503058 0.918672 -0.320495 6 -1 -1.000000 0.000000 0.000000 7 17 0.336183 -3.328772 0.000000 8 1 0.155898 -0.929539 1.642473 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424566 0.000000 3 H 1.095941 2.090381 0.000000 4 H 1.088764 2.085187 1.763027 0.000000 5 H 1.095328 2.035255 1.780777 1.796469 0.000000 6 X 1.000000 1.740514 2.059582 1.079978 1.092532 7 Cl 3.345705 3.636362 3.421805 2.624673 4.341408 8 H 1.893691 0.967384 2.404678 2.146651 2.775491 6 7 8 6 X 0.000000 7 Cl 3.586936 0.000000 8 H 2.213111 2.913167 0.000000 Interatomic angles: O2-C1-H3=111.398 O2-C1-H4=111.4268 H3-C1-H4=107.6046 O2-C1-H5=107.0138 H3-C1-H5=108.7151 H4-C1-H5=110.6762 O2-C1-X6= 90. H3-C1-X6=158.602 H4-C1-X6= 62.0963 H5-C1-X6= 62.6596 O2-C1-Cl7= 90. H3-C1-Cl7= 84.6318 H4-C1-Cl7= 41.0969 H5-C1-Cl7=151.7176 X6-C1-Cl7= 95.7669 C1-O2-H8=103.0178 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.544475 0.674947 -0.001289 2 8 -1.839375 -0.718756 -0.005099 3 1 -1.362010 1.042263 1.015014 4 1 -0.659059 0.895768 -0.595161 5 1 -2.421558 1.189238 -0.408687 6 17 1.728757 -0.017653 -0.001101 7 1 -0.964395 -1.126798 0.056078 ---------------------------------------------------------- Rotational constants (GHZ): 25.5643337 2.5612642 2.3621271 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 87.4206729489 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.274D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.657890857 A.U. after 9 cycles Convg = 0.4979D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37364725 words. Actual scratch disk usage= 36900423 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1949260568D-01 E2= -0.7031377378D-01 alpha-beta T2 = 0.1168660732D+00 E2= -0.4556907387D+00 beta-beta T2 = 0.1949260568D-01 E2= -0.7031377378D-01 ANorm= 0.1075105243D+01 E2 = -0.5963182862D+00 EUMP2 = -0.57525420914323D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000757097 0.006972302 -0.002586086 2 8 0.000760422 -0.007143993 -0.000296855 3 1 -0.000089434 -0.000348853 0.000217935 4 1 -0.000099622 0.000075506 -0.000108508 5 1 0.000092394 -0.000022333 0.000404412 6 17 0.000171438 -0.000086428 0.003090691 7 1 -0.000078101 0.000553799 -0.000721588 ------------------------------------------------------------------- Cartesian Forces: Max 0.007143993 RMS 0.002374236 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.001018( 1) 3 H 1 -0.000163( 2) 2 -0.000353( 8) 4 H 1 0.000026( 3) 2 0.000219( 9) 3 0.000238( 14) 0 5 H 1 -0.000179( 4) 2 -0.000762( 10) 3 0.000139( 15) 0 X 1 0.000000( 5) 2 0.001963( 11) 3 -0.001024( 16) 0 6 Cl 1 0.000103( 6) 6 0.001024( 12) 2 -0.019442( 17) 0 7 H 2 -0.000707( 7) 1 -0.001055( 13) 3 0.000026( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019441890 RMS 0.004639727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 5 Trust test= 9.06D-01 RLast= 7.54D-02 DXMaxT set to 6.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.40497 hoc 0.00221 0.16513 hcoh1 0.08805 -0.00053 0.33676 hcoh2 0.14085 0.00081 -0.11811 0.36553 hoch -0.01001 -0.00219 0.00588 0.01169 0.03687 ch1 -0.00041 0.00063 0.00028 -0.00014 -0.00028 ch2 -0.00031 0.00139 0.00041 0.00015 0.00015 ch3 -0.00009 -0.00051 -0.00015 -0.00033 0.00127 ho 0.00047 0.00176 -0.00020 -0.00024 0.00193 hco1 -0.00258 0.00197 -0.06960 0.05851 -0.00121 hco2 0.09347 -0.00009 0.03069 -0.04122 0.00481 hco3 -0.03972 0.00207 0.04944 -0.04406 0.00255 CO 0.00239 0.00239 -0.00097 0.00044 -0.00083 CCl -0.02655 -0.00091 0.00550 -0.00918 -0.00229 clcxo -0.06735 -0.00037 -0.09520 -0.05422 -0.00945 ch1 ch2 ch3 ho hco1 ch1 0.35034 ch2 0.00002 0.35049 ch3 -0.00004 -0.00021 0.35367 ho 0.00008 0.00032 -0.00031 0.55889 hco1 0.00017 0.00039 -0.00022 0.00039 0.27788 hco2 -0.00036 -0.00015 -0.00014 -0.00026 0.06214 hco3 0.00005 0.00034 -0.00018 0.00057 0.05912 CO 0.00035 0.00086 -0.00030 0.00077 0.00089 CCl -0.00138 -0.00543 0.00353 0.00225 -0.00357 clcxo 0.00005 -0.00011 0.00031 0.00051 0.03040 hco2 hco3 CO CCl clcxo hco2 0.33459 hco3 0.07234 0.33871 CO 0.00036 0.00119 0.38174 CCl -0.00979 -0.00141 0.00515 0.01527 clcxo 0.00008 0.09413 -0.00025 -0.01257 0.43765 Eigenvalues --- 0.01190 0.03405 0.11445 0.16512 0.18351 Eigenvalues --- 0.26405 0.35034 0.35056 0.35373 0.38182 Eigenvalues --- 0.42976 0.51658 0.55605 0.558921000.00000 RFO step: Lambda=-1.69848330D-05. Quartic linear search produced a step of -0.02959. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.67145 0.00102 -0.00030 0.00429 0.00399 1.67544 hoc 1.79800 -0.00106 -0.00032 -0.00585 -0.00617 1.79183 hcoh1 2.09755 0.00024 0.00019 -0.00121 -0.00103 2.09653 hcoh2 -2.07179 0.00014 0.00012 -0.00138 -0.00126 -2.07305 hoch -1.40463 0.00003 -0.00055 0.00350 0.00295 -1.40168 ch1 2.07103 -0.00016 -0.00004 -0.00034 -0.00038 2.07065 ch2 2.05747 0.00003 -0.00006 0.00039 0.00033 2.05780 ch3 2.06987 -0.00018 0.00003 -0.00070 -0.00067 2.06920 ho 1.82809 -0.00071 -0.00002 -0.00128 -0.00130 1.82679 hco1 1.94426 -0.00035 -0.00010 -0.00059 -0.00068 1.94358 hco2 1.94476 0.00022 0.00008 0.00026 0.00033 1.94510 hco3 1.86774 -0.00076 -0.00013 -0.00151 -0.00164 1.86611 CO 2.69204 -0.00102 -0.00005 -0.00275 -0.00281 2.68923 CCl 6.32247 0.00010 -0.00210 0.01654 0.01444 6.33691 clcxo 1.57080 -0.01944 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.014439 0.001800 NO RMS Displacement 0.004377 0.001200 NO Predicted change in Energy=-8.528860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.423080( 1) 3 3 H 1 1.095740( 2) 2 111.359( 8) 4 4 H 1 1.088941( 3) 2 111.446( 9) 3 120.122( 14) 0 5 5 H 1 1.094973( 4) 2 106.920( 10) 3 -118.777( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.353346( 6) 6 95.996( 12) 2 90.000( 17) 0 8 7 H 2 0.966696( 7) 1 102.664( 13) 3 -80.310( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.423080 3 1 1.020482 0.000000 -0.399076 4 1 -0.508645 -0.876672 -0.398143 5 1 -0.504300 0.918200 -0.318678 6 -1 -1.000000 0.000000 0.000000 7 17 0.350263 -3.335003 0.000000 8 1 0.158751 -0.929722 1.635016 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423080 0.000000 3 H 1.095740 2.088453 0.000000 4 H 1.088941 2.084258 1.762608 0.000000 5 H 1.094973 2.032518 1.781717 1.796636 0.000000 6 X 1.000000 1.739298 2.059517 1.080973 1.091038 7 Cl 3.353346 3.642813 3.425011 2.634318 4.349893 8 H 1.887554 0.966696 2.396767 2.140553 2.769724 6 7 8 6 X 0.000000 7 Cl 3.597980 0.000000 8 H 2.209154 2.914675 0.000000 Interatomic angles: O2-C1-H3=111.3588 O2-C1-H4=111.446 H3-C1-H4=107.5691 O2-C1-H5=106.9201 H3-C1-H5=108.8402 H4-C1-H5=110.7052 O2-C1-X6= 90. H3-C1-X6=158.6412 H4-C1-X6= 62.1537 H5-C1-X6= 62.5768 O2-C1-Cl7= 90. H3-C1-Cl7= 84.4176 H4-C1-Cl7= 41.2469 H5-C1-Cl7=151.8942 X6-C1-Cl7= 95.9956 C1-O2-H8=102.6642 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.548821 0.673950 -0.001254 2 8 -1.842249 -0.718545 -0.004993 3 1 -1.362827 1.039871 1.014696 4 1 -0.665223 0.896247 -0.597602 5 1 -2.427972 1.185970 -0.406091 6 17 1.732467 -0.017487 -0.001106 7 1 -0.964991 -1.120154 0.055263 ---------------------------------------------------------- Rotational constants (GHZ): 25.6268545 2.5506793 2.3536509 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 87.3636773607 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.263D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.657965265 A.U. after 8 cycles Convg = 0.7858D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37364725 words. Actual scratch disk usage= 36900423 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1948245473D-01 E2= -0.7030713379D-01 alpha-beta T2 = 0.1168080122D+00 E2= -0.4556366249D+00 beta-beta T2 = 0.1948245473D-01 E2= -0.7030713379D-01 ANorm= 0.1075068799D+01 E2 = -0.5962508924D+00 EUMP2 = -0.57525421615791D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000895730 0.007208877 -0.003369042 2 8 0.000757174 -0.007292243 0.000174339 3 1 -0.000020841 -0.000194200 -0.000027517 4 1 -0.000140803 0.000142638 -0.000127032 5 1 0.000104944 0.000106350 -0.000061061 6 17 0.000139936 0.000112341 0.003081652 7 1 0.000055321 -0.000083763 0.000328661 ------------------------------------------------------------------- Cartesian Forces: Max 0.007292243 RMS 0.002465663 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000503( 1) 3 H 1 -0.000009( 2) 2 0.000069( 8) 4 H 1 -0.000003( 3) 2 0.000283( 9) 3 0.000370( 14) 0 5 H 1 0.000059( 4) 2 0.000095( 10) 3 0.000283( 15) 0 X 1 0.000000( 5) 2 0.002040( 11) 3 -0.000956( 16) 0 6 Cl 1 -0.000097( 6) 6 0.000956( 12) 2 -0.019421( 17) 0 7 H 2 0.000162( 7) 1 0.000549( 13) 3 0.000072( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019421321 RMS 0.004619327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 5 6 Trust test= 8.22D-01 RLast= 1.70D-02 DXMaxT set to 6.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.39127 hoc 0.00700 0.17647 hcoh1 0.08762 0.00411 0.33843 hcoh2 0.14112 0.00464 -0.11656 0.36687 hoch -0.01816 -0.00446 0.00316 0.00974 0.03625 ch1 0.00016 0.00093 0.00046 -0.00003 -0.00014 ch2 -0.00088 0.00107 0.00018 -0.00002 -0.00011 ch3 0.00059 0.00070 0.00040 0.00010 0.00135 ho 0.00136 0.00479 0.00094 0.00067 0.00176 hco1 -0.00217 0.00349 -0.06910 0.05892 -0.00152 hco2 0.09101 0.00211 0.03119 -0.04071 0.00304 hco3 -0.03828 0.00468 0.05048 -0.04328 0.00297 CO 0.00296 0.01024 0.00177 0.00277 -0.00277 CCl -0.05418 -0.01776 -0.00548 -0.01781 -0.00364 clcxo -0.06405 -0.00504 -0.09614 -0.05516 -0.00845 ch1 ch2 ch3 ho hco1 ch1 0.35034 ch2 0.00003 0.35051 ch3 -0.00002 -0.00025 0.35378 ho 0.00017 0.00024 -0.00004 0.55958 hco1 0.00023 0.00037 -0.00008 0.00081 0.27814 hco2 -0.00024 -0.00034 0.00014 0.00017 0.06231 hco3 0.00010 0.00028 0.00005 0.00122 0.05950 CO 0.00062 0.00055 0.00052 0.00268 0.00189 CCl -0.00116 -0.00531 0.00172 -0.00260 -0.00566 clcxo -0.00019 0.00019 -0.00017 -0.00040 0.02987 hco2 hco3 CO CCl clcxo hco2 0.33434 hco3 0.07283 0.33929 CO 0.00124 0.00301 0.38660 CCl -0.01820 -0.00440 -0.00989 0.02051 clcxo 0.00035 0.09297 -0.00247 0.00063 0.43765 Eigenvalues --- 0.00802 0.03418 0.11430 0.17668 0.18385 Eigenvalues --- 0.26504 0.35033 0.35058 0.35382 0.38707 Eigenvalues --- 0.42911 0.51574 0.55359 0.560081000.00000 RFO step: Lambda=-5.18716418D-06. Quartic linear search produced a step of -0.15856. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.67544 0.00096 -0.00063 0.00522 0.00459 1.68003 hoc 1.79183 0.00055 0.00098 0.00299 0.00397 1.79580 hcoh1 2.09653 0.00037 0.00016 -0.00054 -0.00037 2.09616 hcoh2 -2.07305 0.00028 0.00020 -0.00103 -0.00083 -2.07388 hoch -1.40168 0.00007 -0.00047 0.00656 0.00609 -1.39559 ch1 2.07065 -0.00001 0.00006 -0.00006 0.00000 2.07065 ch2 2.05780 0.00000 -0.00005 0.00022 0.00017 2.05797 ch3 2.06920 0.00006 0.00011 -0.00005 0.00006 2.06926 ho 1.82679 0.00016 0.00021 0.00004 0.00025 1.82704 hco1 1.94358 0.00007 0.00011 0.00035 0.00046 1.94403 hco2 1.94510 0.00028 -0.00005 -0.00017 -0.00022 1.94488 hco3 1.86611 0.00010 0.00026 0.00047 0.00073 1.86683 CO 2.68923 0.00050 0.00045 0.00096 0.00141 2.69064 CCl 6.33691 -0.00010 -0.00229 0.01391 0.01162 6.34853 clcxo 1.57080 -0.01942 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.011621 0.001800 NO RMS Displacement 0.003765 0.001200 NO Predicted change in Energy=-2.850505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.423826( 1) 3 3 H 1 1.095740( 2) 2 111.385( 8) 4 4 H 1 1.089029( 3) 2 111.433( 9) 3 120.101( 14) 0 5 5 H 1 1.095003( 4) 2 106.962( 10) 3 -118.825( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.359496( 6) 6 96.259( 12) 2 90.000( 17) 0 8 7 H 2 0.966829( 7) 1 102.892( 13) 3 -79.961( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.423826 3 1 1.020301 0.000000 -0.399541 4 1 -0.508404 -0.877011 -0.397948 5 1 -0.504968 0.917602 -0.319447 6 -1 -1.000000 0.000000 0.000000 7 17 0.366234 -3.339474 0.000000 8 1 0.164284 -0.928029 1.639535 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423826 0.000000 3 H 1.095740 2.089421 0.000000 4 H 1.089029 2.084822 1.762410 0.000000 5 H 1.095003 2.033713 1.781811 1.796332 0.000000 6 X 1.000000 1.739908 2.059429 1.081285 1.090457 7 Cl 3.359496 3.648766 3.426298 2.643308 4.357033 8 H 1.891111 0.966829 2.398298 2.146263 2.773420 6 7 8 6 X 0.000000 7 Cl 3.608141 0.000000 8 H 2.214694 2.922999 0.000000 Interatomic angles: O2-C1-H3=111.3849 O2-C1-H4=111.4331 H3-C1-H4=107.5452 O2-C1-H5=106.9616 H3-C1-H5=108.8464 H4-C1-H5=110.6682 O2-C1-X6= 90. H3-C1-X6=158.6151 H4-C1-X6= 62.1706 H5-C1-X6= 62.5383 O2-C1-Cl7= 90. H3-C1-Cl7= 84.1739 H4-C1-Cl7= 41.4423 H5-C1-Cl7=152.0392 X6-C1-Cl7= 96.2585 C1-O2-H8=102.8917 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.551856 0.674452 -0.001131 2 8 -1.845097 -0.718844 -0.005196 3 1 -1.361325 1.039685 1.014226 4 1 -0.670683 0.897413 -0.600971 5 1 -2.432275 1.187367 -0.402146 6 17 1.735618 -0.017449 -0.001123 7 1 -0.969313 -1.123781 0.056326 ---------------------------------------------------------- Rotational constants (GHZ): 25.5899185 2.5417960 2.3457758 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 87.2600709225 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.273D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.658035336 A.U. after 8 cycles Convg = 0.5409D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37364725 words. Actual scratch disk usage= 36900423 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1947765505D-01 E2= -0.7028850353D-01 alpha-beta T2 = 0.1168105638D+00 E2= -0.4556067058D+00 beta-beta T2 = 0.1947765505D-01 E2= -0.7028850353D-01 ANorm= 0.1075065521D+01 E2 = -0.5961837128D+00 EUMP2 = -0.57525421904880D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000881655 0.006635787 -0.002894017 2 8 0.000793469 -0.006955587 -0.000084475 3 1 -0.000035685 -0.000171954 0.000071558 4 1 -0.000114396 0.000114671 -0.000087770 5 1 0.000126584 0.000089074 0.000146520 6 17 0.000124592 0.000216723 0.003052227 7 1 -0.000012910 0.000071285 -0.000204043 ------------------------------------------------------------------- Cartesian Forces: Max 0.006955587 RMS 0.002306761 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000289( 1) 3 H 1 -0.000059( 2) 2 -0.000111( 8) 4 H 1 -0.000007( 3) 2 0.000200( 9) 3 0.000300( 14) 0 5 H 1 -0.000026( 4) 2 -0.000300( 10) 3 0.000304( 15) 0 X 1 0.000000( 5) 2 0.002112( 11) 3 -0.000936( 16) 0 6 Cl 1 -0.000202( 6) 6 0.000936( 12) 2 -0.019262( 17) 0 7 H 2 -0.000116( 7) 1 -0.000334( 13) 3 -0.000001( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019261662 RMS 0.004581394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 5 6 7 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 6.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.36492 hoc 0.00651 0.18207 hcoh1 0.08420 0.00171 0.33884 hcoh2 0.13988 0.00248 -0.11522 0.36885 hoch -0.03830 -0.00079 -0.00381 0.00316 0.03685 ch1 0.00143 0.00146 0.00056 -0.00005 0.00090 ch2 -0.00134 0.00136 -0.00001 -0.00022 -0.00011 ch3 0.00144 0.00099 0.00052 0.00023 0.00175 ho 0.00337 0.00607 0.00086 0.00061 0.00342 hco1 -0.00149 0.00466 -0.06959 0.05840 0.00007 hco2 0.08855 0.00119 0.03149 -0.03985 -0.00150 hco3 -0.03446 0.00759 0.04995 -0.04412 0.00808 CO 0.00482 0.01355 0.00037 0.00171 0.00041 CCl -0.08155 -0.00051 -0.01470 -0.02841 0.00141 clcxo -0.06241 -0.00536 -0.09584 -0.05553 -0.00646 ch1 ch2 ch3 ho hco1 ch1 0.35032 ch2 0.00008 0.35054 ch3 -0.00003 -0.00024 0.35380 ho 0.00021 0.00033 -0.00002 0.55972 hco1 0.00031 0.00047 -0.00008 0.00098 0.27838 hco2 -0.00014 -0.00049 0.00029 0.00029 0.06208 hco3 0.00015 0.00049 0.00006 0.00152 0.05997 CO 0.00088 0.00077 0.00065 0.00321 0.00241 CCl 0.00094 -0.00493 0.00291 0.00259 -0.00081 clcxo -0.00037 0.00026 -0.00032 -0.00064 0.02987 hco2 hco3 CO CCl clcxo hco2 0.33459 hco3 0.07278 0.34010 CO 0.00090 0.00441 0.38797 CCl -0.02436 0.00755 0.00453 0.03253 clcxo 0.00028 0.09252 -0.00256 0.00104 0.43765 Eigenvalues --- 0.01012 0.03257 0.11418 0.18014 0.18393 Eigenvalues --- 0.26527 0.35030 0.35059 0.35385 0.38856 Eigenvalues --- 0.42830 0.51099 0.55040 0.560301000.00000 RFO step: Lambda=-3.68168842D-06. Quartic linear search produced a step of -0.07347. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.68003 0.00094 -0.00034 0.00408 0.00375 1.68377 hoc 1.79580 -0.00033 -0.00029 -0.00151 -0.00180 1.79400 hcoh1 2.09616 0.00030 0.00003 0.00002 0.00004 2.09620 hcoh2 -2.07388 0.00030 0.00006 -0.00053 -0.00047 -2.07435 hoch -1.39559 0.00000 -0.00045 0.00440 0.00395 -1.39163 ch1 2.07065 -0.00006 0.00000 -0.00019 -0.00019 2.07046 ch2 2.05797 -0.00001 -0.00001 0.00006 0.00005 2.05801 ch3 2.06926 -0.00003 0.00000 -0.00012 -0.00013 2.06913 ho 1.82704 -0.00012 -0.00002 -0.00022 -0.00024 1.82680 hco1 1.94403 -0.00011 -0.00003 -0.00003 -0.00006 1.94397 hco2 1.94488 0.00020 0.00002 -0.00010 -0.00008 1.94479 hco3 1.86683 -0.00030 -0.00005 -0.00057 -0.00063 1.86620 CO 2.69064 -0.00029 -0.00010 -0.00063 -0.00073 2.68991 CCl 6.34853 -0.00020 -0.00085 0.00378 0.00293 6.35145 clcxo 1.57080 -0.01926 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.003954 0.001800 NO RMS Displacement 0.001688 0.001200 NO Predicted change in Energy=-1.858991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.423439( 1) 3 3 H 1 1.095640( 2) 2 111.381( 8) 4 4 H 1 1.089054( 3) 2 111.428( 9) 3 120.103( 14) 0 5 5 H 1 1.094937( 4) 2 106.926( 10) 3 -118.851( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.361045( 6) 6 96.473( 12) 2 90.000( 17) 0 8 7 H 2 0.966704( 7) 1 102.789( 13) 3 -79.735( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.423439 3 1 1.020232 0.000000 -0.399442 4 1 -0.508470 -0.877037 -0.397874 5 1 -0.505464 0.917485 -0.318770 6 -1 -1.000000 0.000000 0.000000 7 17 0.378919 -3.339618 0.000000 8 1 0.167999 -0.927632 1.637425 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423439 0.000000 3 H 1.095640 2.088963 0.000000 4 H 1.089054 2.084446 1.762420 0.000000 5 H 1.094937 2.032871 1.782144 1.796267 0.000000 6 X 1.000000 1.739591 2.059342 1.081249 1.089935 7 Cl 3.361045 3.650041 3.424015 2.647653 4.359664 8 H 1.889414 0.966704 2.394917 2.145370 2.772131 6 7 8 6 X 0.000000 7 Cl 3.613096 0.000000 8 H 2.214923 2.922896 0.000000 Interatomic angles: O2-C1-H3=111.3814 O2-C1-H4=111.4285 H3-C1-H4=107.5515 O2-C1-H5=106.9257 H3-C1-H5=108.8884 H4-C1-H5=110.6653 O2-C1-X6= 90. H3-C1-X6=158.6186 H4-C1-X6= 62.1673 H5-C1-X6= 62.5072 O2-C1-Cl7= 90. H3-C1-Cl7= 83.974 H4-C1-Cl7= 41.6215 H5-C1-Cl7=152.2068 X6-C1-Cl7= 96.4732 C1-O2-H8=102.7887 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.552753 0.674200 -0.001063 2 8 -1.845657 -0.718771 -0.005229 3 1 -1.358592 1.038517 1.013828 4 1 -0.673830 0.897766 -0.604015 5 1 -2.434819 1.186606 -0.398915 6 17 1.736365 -0.017412 -0.001127 7 1 -0.969197 -1.121917 0.056475 ---------------------------------------------------------- Rotational constants (GHZ): 25.6072608 2.5396792 2.3441246 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 87.2502378154 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.270D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.658055185 A.U. after 8 cycles Convg = 0.2153D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37364725 words. Actual scratch disk usage= 36900423 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1947486927D-01 E2= -0.7028637625D-01 alpha-beta T2 = 0.1167961825D+00 E2= -0.4555941587D+00 beta-beta T2 = 0.1947486927D-01 E2= -0.7028637625D-01 ANorm= 0.1075056241D+01 E2 = -0.5961669112D+00 EUMP2 = -0.57525422209600D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001001987 0.006734107 -0.003065548 2 8 0.000853000 -0.007037020 0.000044177 3 1 -0.000015063 -0.000145922 -0.000003782 4 1 -0.000103601 0.000115566 -0.000125332 5 1 0.000147385 0.000114932 0.000023142 6 17 0.000118447 0.000274371 0.003052663 7 1 0.000001819 -0.000056034 0.000074680 ------------------------------------------------------------------- Cartesian Forces: Max 0.007037020 RMS 0.002345335 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000119( 1) 3 H 1 -0.000013( 2) 2 0.000019( 8) 4 H 1 0.000001( 3) 2 0.000276( 9) 3 0.000283( 14) 0 5 H 1 0.000022( 4) 2 -0.000064( 10) 3 0.000365( 15) 0 X 1 0.000000( 5) 2 0.002186( 11) 3 -0.000944( 16) 0 6 Cl 1 -0.000259( 6) 6 0.000944( 12) 2 -0.019265( 17) 0 7 H 2 0.000071( 7) 1 0.000111( 13) 3 -0.000015( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019265240 RMS 0.004583201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 5 6 7 8 Trust test= 1.64D+00 RLast= 6.54D-03 DXMaxT set to 6.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.27105 hoc 0.01507 0.18803 hcoh1 0.06796 0.00637 0.33766 hcoh2 0.12754 0.00899 -0.11352 0.37441 hoch -0.09065 -0.00703 -0.02165 -0.02011 0.04640 ch1 0.00462 0.00167 0.00149 0.00086 0.00163 ch2 -0.00208 0.00127 -0.00023 -0.00055 -0.00008 ch3 0.00202 0.00172 0.00112 0.00109 0.00051 ho 0.00284 0.00825 0.00197 0.00226 -0.00005 hco1 -0.00221 0.00552 -0.06947 0.05842 -0.00019 hco2 0.07570 0.00559 0.03166 -0.03717 -0.01846 hco3 -0.02408 0.00830 0.05265 -0.04186 0.01258 CO 0.00471 0.01805 0.00237 0.00486 -0.00544 CCl -0.10435 -0.01316 -0.02507 -0.04666 0.02156 clcxo -0.04753 -0.01055 -0.09561 -0.05765 0.00965 ch1 ch2 ch3 ho hco1 ch1 0.35023 ch2 0.00008 0.35055 ch3 0.00000 -0.00027 0.35388 ho 0.00033 0.00026 0.00018 0.56022 hco1 0.00035 0.00047 -0.00004 0.00116 0.27856 hco2 0.00056 -0.00075 0.00084 0.00119 0.06199 hco3 -0.00018 0.00052 0.00011 0.00188 0.06022 CO 0.00115 0.00065 0.00112 0.00446 0.00294 CCl 0.00007 -0.00478 0.00096 -0.00318 -0.00277 clcxo -0.00115 0.00055 -0.00088 -0.00159 0.02979 hco2 hco3 CO CCl clcxo hco2 0.33549 hco3 0.07465 0.33913 CO 0.00269 0.00539 0.39077 CCl -0.03710 0.00557 -0.00545 0.05577 clcxo -0.00011 0.09026 -0.00472 0.01496 0.43765 Eigenvalues --- 0.00036 0.02725 0.11292 0.18203 0.18577 Eigenvalues --- 0.26569 0.35009 0.35060 0.35386 0.39104 Eigenvalues --- 0.41626 0.49361 0.54148 0.561191000.00000 RFO step: Lambda=-1.11420890D-04. Quartic linear search produced a step of 1.45691. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.68377 0.00094 0.00546 0.23099 0.23645 1.92023 hoc 1.79400 0.00011 -0.00262 0.01740 0.01478 1.80878 hcoh1 2.09620 0.00028 0.00006 -0.01505 -0.01498 2.08122 hcoh2 -2.07435 0.00037 -0.00068 -0.03495 -0.03564 -2.10998 hoch -1.39163 -0.00001 0.00576 0.30107 0.30683 -1.08480 ch1 2.07046 -0.00001 -0.00028 -0.00430 -0.00457 2.06589 ch2 2.05801 0.00000 0.00007 0.00502 0.00509 2.06311 ch3 2.06913 0.00002 -0.00018 -0.00216 -0.00235 2.06678 ho 1.82680 0.00007 -0.00034 0.00090 0.00056 1.82736 hco1 1.94397 0.00002 -0.00009 0.01080 0.01071 1.95468 hco2 1.94479 0.00028 -0.00012 -0.00874 -0.00886 1.93593 hco3 1.86620 -0.00006 -0.00091 -0.00095 -0.00186 1.86434 CO 2.68991 0.00012 -0.00107 0.00675 0.00569 2.69560 CCl 6.35145 -0.00026 0.00427 0.27321 0.27748 6.62893 clcxo 1.57080 -0.01927 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000944 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.306834 0.001800 NO RMS Displacement 0.123570 0.001200 NO Predicted change in Energy=-4.459081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.426448( 1) 3 3 H 1 1.093222( 2) 2 111.995( 8) 4 4 H 1 1.091749( 3) 2 110.921( 9) 3 119.245( 14) 0 5 5 H 1 1.093695( 4) 2 106.819( 10) 3 -120.893( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.507880( 6) 6 110.021( 12) 2 90.000( 17) 0 8 7 H 2 0.967000( 7) 1 103.635( 13) 3 -62.154( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.426448 3 1 1.013652 0.000000 -0.409442 4 1 -0.498204 -0.889794 -0.389839 5 1 -0.537524 0.898382 -0.316460 6 -1 -1.000000 0.000000 0.000000 7 17 1.200966 -3.295892 0.000000 8 1 0.438946 -0.830931 1.654412 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426448 0.000000 3 H 1.093222 2.097137 0.000000 4 H 1.091749 2.082989 1.754374 0.000000 5 H 1.093695 2.033163 1.794961 1.790113 0.000000 6 X 1.000000 1.742055 2.054857 1.093393 1.058830 7 Cl 3.507880 3.786816 3.326504 2.971272 4.551310 8 H 1.902683 0.967000 2.297875 2.249596 2.797920 6 7 8 6 X 0.000000 7 Cl 3.963225 0.000000 8 H 2.344801 3.064928 0.000000 Interatomic angles: O2-C1-H3=111.9951 O2-C1-H4=110.9208 H3-C1-H4=106.8212 O2-C1-H5=106.819 H3-C1-H5=110.3244 H4-C1-H5=109.991 O2-C1-X6= 90. H3-C1-X6=158.0049 H4-C1-X6= 62.8491 H5-C1-X6= 60.5624 O2-C1-Cl7= 90. H3-C1-Cl7= 71.4916 H4-C1-Cl7= 52.4443 H5-C1-Cl7=160.0585 X6-C1-Cl7=110.0209 C1-O2-H8=103.6355 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.628592 0.676082 0.004823 2 8 -1.910060 -0.722190 -0.014343 3 1 -1.208287 0.996049 0.961953 4 1 -0.898729 0.937394 -0.763897 5 1 -2.573907 1.191828 -0.186365 6 17 1.810318 -0.016068 -0.002035 7 1 -1.042446 -1.131083 0.108703 ---------------------------------------------------------- Rotational constants (GHZ): 25.4353353 2.3432879 2.1746170 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.2847332170 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.371D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.658712167 A.U. after 11 cycles Convg = 0.2052D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37299681 words. Actual scratch disk usage= 36836447 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1934447094D-01 E2= -0.6996834081D-01 alpha-beta T2 = 0.1165488658D+00 E2= -0.4549147748D+00 beta-beta T2 = 0.1934447094D-01 E2= -0.6996834081D-01 ANorm= 0.1074819895D+01 E2 = -0.5948514564D+00 EUMP2 = -0.57525356362299D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003763081 -0.000918965 -0.000098318 2 8 0.004922403 -0.003736063 -0.001445502 3 1 0.000268516 0.001573951 0.000454578 4 1 0.000134181 0.000177120 -0.000493903 5 1 0.001051558 0.000529511 0.000283459 6 17 -0.000529867 0.002674846 0.002564552 7 1 -0.002083710 -0.000300399 -0.001264866 ------------------------------------------------------------------- Cartesian Forces: Max 0.004922403 RMS 0.001950006 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.002710( 1) 3 H 1 0.000079( 2) 2 -0.001079( 8) 4 H 1 -0.000029( 3) 2 0.001114( 9) 3 -0.000059( 14) 0 5 H 1 -0.000164( 4) 2 -0.000510( 10) 3 0.002323( 15) 0 X 1 0.000000( 5) 2 0.005820( 11) 3 -0.002770( 16) 0 6 Cl 1 -0.002695( 6) 6 0.002770( 12) 2 -0.015973( 17) 0 7 H 2 -0.000986( 7) 1 -0.001941( 13) 3 -0.003521( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015972880 RMS 0.004372908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 5 6 7 9 8 Trust test=-1.48D+01 RLast= 4.79D-01 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.23315 hoc 0.02092 0.19352 hcoh1 0.05631 0.00826 0.33363 hcoh2 0.11946 0.01287 -0.11554 0.37619 hoch -0.10442 -0.01041 -0.02698 -0.03152 0.06143 ch1 0.00654 0.00206 0.00222 0.00171 0.00127 ch2 -0.00192 0.00133 -0.00019 -0.00053 -0.00001 ch3 0.00223 0.00230 0.00123 0.00146 -0.00005 ho 0.00289 0.01002 0.00198 0.00279 -0.00088 hco1 -0.00201 0.00632 -0.06956 0.05818 0.00070 hco2 0.07026 0.00856 0.03026 -0.03588 -0.02623 hco3 -0.01731 0.00975 0.05504 -0.03947 0.01312 CO 0.00555 0.02170 0.00232 0.00579 -0.00625 CCl -0.06741 -0.01125 -0.01205 -0.03451 0.02534 clcxo -0.04254 -0.01426 -0.09363 -0.05795 0.01366 ch1 ch2 ch3 ho hco1 ch1 0.35019 ch2 0.00008 0.35056 ch3 0.00004 -0.00027 0.35393 ho 0.00047 0.00029 0.00028 0.56051 hco1 0.00038 0.00051 -0.00003 0.00133 0.27877 hco2 0.00116 -0.00075 0.00113 0.00159 0.06184 hco3 -0.00033 0.00052 0.00026 0.00244 0.06046 CO 0.00145 0.00071 0.00139 0.00526 0.00340 CCl -0.00113 -0.00486 0.00155 -0.00094 -0.00198 clcxo -0.00176 0.00050 -0.00112 -0.00203 0.02969 hco2 hco3 CO CCl clcxo hco2 0.33646 hco3 0.07636 0.33865 CO 0.00346 0.00664 0.39266 CCl -0.02796 0.00106 -0.00111 0.03415 clcxo -0.00046 0.08823 -0.00581 0.00331 0.43765 Eigenvalues --- 0.00608 0.01774 0.11133 0.18212 0.18818 Eigenvalues --- 0.26598 0.34963 0.35061 0.35386 0.39098 Eigenvalues --- 0.39819 0.47900 0.53856 0.561551000.00000 RFO step: Lambda=-7.96892619D-06. Quartic linear search produced a step of -0.92853. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.92023 0.00277 -0.21955 0.00774 -0.21181 1.70842 hoc 1.80878 -0.00194 -0.01372 -0.00080 -0.01452 1.79426 hcoh1 2.08122 -0.00006 0.01391 -0.00020 0.01372 2.09493 hcoh2 -2.10998 0.00232 0.03309 -0.00107 0.03202 -2.07797 hoch -1.08480 -0.00352 -0.28490 0.01066 -0.27424 -1.35904 ch1 2.06589 0.00008 0.00424 -0.00021 0.00403 2.06992 ch2 2.06311 -0.00003 -0.00473 -0.00007 -0.00480 2.05830 ch3 2.06678 -0.00016 0.00218 0.00002 0.00220 2.06899 ho 1.82736 -0.00099 -0.00052 -0.00002 -0.00054 1.82682 hco1 1.95468 -0.00108 -0.00995 0.00011 -0.00983 1.94485 hco2 1.93593 0.00111 0.00823 -0.00049 0.00773 1.94367 hco3 1.86434 -0.00051 0.00173 -0.00025 0.00148 1.86582 CO 2.69560 -0.00271 -0.00528 -0.00011 -0.00539 2.69021 CCl 6.62893 -0.00269 -0.25765 -0.00808 -0.26572 6.36321 clcxo 1.57080 -0.01597 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.003521 0.000450 NO RMS Force 0.001842 0.000300 NO Maximum Displacement 0.274240 0.001800 NO RMS Displacement 0.113236 0.001200 NO Predicted change in Energy=-2.942450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.423597( 1) 3 3 H 1 1.095355( 2) 2 111.432( 8) 4 4 H 1 1.089208( 3) 2 111.364( 9) 3 120.031( 14) 0 5 5 H 1 1.094861( 4) 2 106.904( 10) 3 -119.059( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.367265( 6) 6 97.885( 12) 2 90.000( 17) 0 8 7 H 2 0.966713( 7) 1 102.803( 13) 3 -77.867( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.423597 3 1 1.019616 0.000000 -0.400233 4 1 -0.507653 -0.878192 -0.396789 5 1 -0.508806 0.915693 -0.318346 6 -1 -1.000000 0.000000 0.000000 7 17 0.461940 -3.335429 0.000000 8 1 0.198130 -0.921621 1.637825 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423597 0.000000 3 H 1.095355 2.089491 0.000000 4 H 1.089208 2.083924 1.761756 0.000000 5 H 1.094861 2.032669 1.783612 1.795600 0.000000 6 X 1.000000 1.739721 2.058891 1.082159 1.086788 7 Cl 3.367265 3.655832 3.405330 2.671248 4.372154 8 H 1.889739 0.966713 2.382835 2.153989 2.775264 6 7 8 6 X 0.000000 7 Cl 3.641751 0.000000 8 H 2.228760 2.928914 0.000000 Interatomic angles: O2-C1-H3=111.4316 O2-C1-H4=111.3639 H3-C1-H4=107.502 O2-C1-H5=106.9037 H3-C1-H5=109.0471 H4-C1-H5=110.5979 O2-C1-X6= 90. H3-C1-X6=158.5684 H4-C1-X6= 62.2202 H5-C1-X6= 62.3078 O2-C1-Cl7= 90. H3-C1-Cl7= 82.6633 H4-C1-Cl7= 42.7177 H5-C1-Cl7=153.1511 X6-C1-Cl7= 97.885 C1-O2-H8=102.8033 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.555988 0.674369 -0.000474 2 8 -1.848447 -0.718852 -0.006241 3 1 -1.337488 1.033275 1.011083 4 1 -0.690916 0.900791 -0.622372 5 1 -2.446358 1.188119 -0.377334 6 17 1.739454 -0.017392 -0.001242 7 1 -0.972463 -1.121918 0.062501 ---------------------------------------------------------- Rotational constants (GHZ): 25.6019591 2.5309253 2.3366438 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 87.1598511264 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.274D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.658159603 A.U. after 11 cycles Convg = 0.2191D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37364725 words. Actual scratch disk usage= 36900451 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1946506580D-01 E2= -0.7026312909D-01 alpha-beta T2 = 0.1167775191D+00 E2= -0.4555493319D+00 beta-beta T2 = 0.1946506580D-01 E2= -0.7026312909D-01 ANorm= 0.1075038441D+01 E2 = -0.5960755901D+00 EUMP2 = -0.57525423519294D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001414025 0.006109888 -0.002795652 2 8 0.001288832 -0.006754928 -0.000086617 3 1 -0.000008606 0.000008143 -0.000036710 4 1 -0.000061613 0.000100651 -0.000229609 5 1 0.000272785 0.000154524 0.000073417 6 17 0.000120746 0.000491017 0.003033556 7 1 -0.000198119 -0.000109294 0.000041615 ------------------------------------------------------------------- Cartesian Forces: Max 0.006754928 RMS 0.002226746 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000045( 1) 3 H 1 0.000005( 2) 2 0.000077( 8) 4 H 1 0.000031( 3) 2 0.000482( 9) 3 0.000199( 14) 0 5 H 1 -0.000019( 4) 2 -0.000147( 10) 3 0.000621( 15) 0 X 1 0.000000( 5) 2 0.002648( 11) 3 -0.001190( 16) 0 6 Cl 1 -0.000470( 6) 6 0.001190( 12) 2 -0.019121( 17) 0 7 H 2 0.000073( 7) 1 0.000048( 13) 3 -0.000386( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019120644 RMS 0.004573521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 5 6 7 9 8 10 Trust test= 4.45D-01 RLast= 4.27D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.20064 hoc 0.02087 0.19387 hcoh1 0.05125 0.00795 0.33200 hcoh2 0.11241 0.01295 -0.11603 0.37834 hoch -0.11499 -0.01030 -0.02955 -0.04209 0.07762 ch1 0.00721 0.00214 0.00247 0.00209 0.00090 ch2 -0.00230 0.00136 -0.00017 -0.00059 -0.00028 ch3 0.00242 0.00231 0.00118 0.00151 0.00014 ho 0.00221 0.01014 0.00183 0.00275 -0.00101 hco1 -0.00285 0.00643 -0.06967 0.05777 0.00107 hco2 0.06494 0.00873 0.03007 -0.03440 -0.03389 hco3 -0.01401 0.01001 0.05570 -0.03895 0.01478 CO 0.00615 0.02188 0.00184 0.00533 -0.00399 CCl -0.04988 -0.00861 -0.00505 -0.02918 0.02536 clcxo -0.03983 -0.01441 -0.09293 -0.05813 0.01517 ch1 ch2 ch3 ho hco1 ch1 0.35018 ch2 0.00009 0.35055 ch3 0.00005 -0.00027 0.35393 ho 0.00050 0.00030 0.00025 0.56048 hco1 0.00038 0.00052 -0.00004 0.00135 0.27885 hco2 0.00141 -0.00083 0.00121 0.00157 0.06149 hco3 -0.00042 0.00054 0.00027 0.00252 0.06055 CO 0.00147 0.00075 0.00136 0.00527 0.00353 CCl -0.00172 -0.00509 0.00223 -0.00016 -0.00262 clcxo -0.00192 0.00052 -0.00113 -0.00194 0.02984 hco2 hco3 CO CCl clcxo hco2 0.33747 hco3 0.07676 0.33838 CO 0.00328 0.00682 0.39272 CCl -0.02415 -0.00050 0.00160 0.02819 clcxo -0.00076 0.08780 -0.00571 -0.00251 0.43765 Eigenvalues --- 0.00512 0.01639 0.11032 0.18196 0.18838 Eigenvalues --- 0.26600 0.34922 0.35062 0.35384 0.38429 Eigenvalues --- 0.39430 0.47354 0.53784 0.561401000.00000 RFO step: Lambda=-1.62053497D-05. Quartic linear search produced a step of 0.85197. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.70842 0.00119 0.02099 0.00534 0.02633 1.73475 hoc 1.79426 0.00005 0.00022 -0.00109 -0.00087 1.79338 hcoh1 2.09493 0.00020 -0.00108 -0.00022 -0.00130 2.09363 hcoh2 -2.07797 0.00062 -0.00308 -0.00045 -0.00354 -2.08150 hoch -1.35904 -0.00039 0.02777 0.00453 0.03230 -1.32674 ch1 2.06992 0.00001 -0.00046 -0.00014 -0.00060 2.06932 ch2 2.05830 0.00003 0.00025 -0.00006 0.00019 2.05849 ch3 2.06899 -0.00002 -0.00012 -0.00006 -0.00018 2.06880 ho 1.82682 0.00007 0.00002 0.00014 0.00016 1.82698 hco1 1.94485 0.00008 0.00075 0.00052 0.00127 1.94611 hco2 1.94367 0.00048 -0.00096 0.00015 -0.00081 1.94285 hco3 1.86582 -0.00015 -0.00033 -0.00075 -0.00108 1.86474 CO 2.69021 -0.00005 0.00026 -0.00036 -0.00010 2.69011 CCl 6.36321 -0.00047 0.01001 -0.01836 -0.00835 6.35486 clcxo 1.57080 -0.01912 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.032303 0.001800 NO RMS Displacement 0.011032 0.001200 NO Predicted change in Energy=-1.156191D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.423542( 1) 3 3 H 1 1.095037( 2) 2 111.504( 8) 4 4 H 1 1.089307( 3) 2 111.317( 9) 3 119.956( 14) 0 5 5 H 1 1.094764( 4) 2 106.842( 10) 3 -119.261( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.362849( 6) 6 99.394( 12) 2 90.000( 17) 0 8 7 H 2 0.966797( 7) 1 102.753( 13) 3 -76.016( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.423542 3 1 1.018812 0.000000 -0.401406 4 1 -0.506714 -0.879213 -0.395999 5 1 -0.512163 0.914105 -0.317190 6 -1 -1.000000 0.000000 0.000000 7 17 0.548885 -3.317752 0.000000 8 1 0.227858 -0.915001 1.636966 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423542 0.000000 3 H 1.095037 2.090075 0.000000 4 H 1.089307 2.083388 1.760760 0.000000 5 H 1.094764 2.031760 1.785095 1.795057 0.000000 6 X 1.000000 1.739676 2.058332 1.083126 1.083597 7 Cl 3.362849 3.651743 3.374824 2.686555 4.374362 8 H 1.889128 0.966797 2.370190 2.161903 2.777047 6 7 8 6 X 0.000000 7 Cl 3.661492 0.000000 8 H 2.241544 2.925052 0.000000 Interatomic angles: O2-C1-H3=111.5041 O2-C1-H4=111.3173 H3-C1-H4=107.4295 O2-C1-H5=106.842 H3-C1-H5=109.2115 H4-C1-H5=110.5478 O2-C1-X6= 90. H3-C1-X6=158.4959 H4-C1-X6= 62.2787 H5-C1-X6= 62.1065 O2-C1-Cl7= 90. H3-C1-Cl7= 81.2653 H4-C1-Cl7= 43.914 H5-C1-Cl7=154.1766 X6-C1-Cl7= 99.3939 C1-O2-H8=102.7533 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.553715 0.674469 0.000051 2 8 -1.846649 -0.718590 -0.006988 3 1 -1.309000 1.028111 1.007104 4 1 -0.703911 0.903678 -0.641731 5 1 -2.452578 1.189403 -0.354064 6 17 1.737163 -0.017532 -0.001337 7 1 -0.970807 -1.121231 0.067023 ---------------------------------------------------------- Rotational constants (GHZ): 25.6120877 2.5372419 2.3421145 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 87.2134023230 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.268D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.658184294 A.U. after 9 cycles Convg = 0.6176D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37364725 words. Actual scratch disk usage= 36900437 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1946287066D-01 E2= -0.7025943818D-01 alpha-beta T2 = 0.1167737715D+00 E2= -0.4555504640D+00 beta-beta T2 = 0.1946287066D-01 E2= -0.7025943818D-01 ANorm= 0.1075034657D+01 E2 = -0.5960693403D+00 EUMP2 = -0.57525425363446D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001901839 0.005748985 -0.002682128 2 8 0.001780305 -0.006656121 -0.000132044 3 1 0.000024974 0.000161990 -0.000035443 4 1 -0.000056986 0.000125162 -0.000318081 5 1 0.000380519 0.000228237 0.000019728 6 17 0.000148460 0.000544848 0.003050742 7 1 -0.000375432 -0.000153102 0.000097225 ------------------------------------------------------------------- Cartesian Forces: Max 0.006656121 RMS 0.002198460 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000035( 1) 3 H 1 0.000036( 2) 2 0.000049( 8) 4 H 1 0.000041( 3) 2 0.000670( 9) 3 0.000215( 14) 0 5 H 1 0.000007( 4) 2 -0.000047( 10) 3 0.000878( 15) 0 X 1 0.000000( 5) 2 0.003164( 11) 3 -0.001496( 16) 0 6 Cl 1 -0.000513( 6) 6 0.001496( 12) 2 -0.019127( 17) 0 7 H 2 0.000078( 7) 1 0.000150( 13) 3 -0.000715( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019127061 RMS 0.004609239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 5 6 7 9 8 10 11 Trust test= 1.60D+00 RLast= 4.27D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.16206 hoc 0.01965 0.19420 hcoh1 0.04727 0.00798 0.33126 hcoh2 0.10242 0.01370 -0.11593 0.38110 hoch -0.12178 -0.01230 -0.03138 -0.05446 0.09733 ch1 0.00733 0.00224 0.00264 0.00249 0.00007 ch2 -0.00296 0.00138 -0.00021 -0.00066 -0.00076 ch3 0.00234 0.00231 0.00116 0.00156 0.00019 ho 0.00059 0.01025 0.00172 0.00263 -0.00161 hco1 -0.00440 0.00650 -0.06977 0.05725 0.00087 hco2 0.05680 0.00922 0.03022 -0.03270 -0.04301 hco3 -0.01180 0.01018 0.05619 -0.03822 0.01473 CO 0.00635 0.02200 0.00176 0.00530 -0.00302 CCl -0.02751 -0.00801 -0.00071 -0.01991 0.02149 clcxo -0.03593 -0.01459 -0.09272 -0.05848 0.01710 ch1 ch2 ch3 ho hco1 ch1 0.35020 ch2 0.00010 0.35056 ch3 0.00005 -0.00027 0.35392 ho 0.00053 0.00029 0.00023 0.56042 hco1 0.00038 0.00051 -0.00005 0.00133 0.27886 hco2 0.00166 -0.00092 0.00126 0.00143 0.06101 hco3 -0.00045 0.00057 0.00028 0.00263 0.06064 CO 0.00148 0.00075 0.00134 0.00530 0.00363 CCl -0.00187 -0.00481 0.00220 0.00058 -0.00226 clcxo -0.00202 0.00060 -0.00112 -0.00178 0.03003 hco2 hco3 CO CCl clcxo hco2 0.33844 hco3 0.07726 0.33818 CO 0.00330 0.00688 0.39282 CCl -0.01704 -0.00294 0.00096 0.01798 clcxo -0.00100 0.08749 -0.00575 -0.00610 0.43765 Eigenvalues --- 0.00163 0.01230 0.10856 0.18184 0.18853 Eigenvalues --- 0.26598 0.34860 0.35062 0.35378 0.37441 Eigenvalues --- 0.39396 0.46901 0.53687 0.561241000.00000 RFO step: Lambda=-4.59172631D-05. Quartic linear search produced a step of 3.53555. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.73475 0.00150 0.09311 -0.00527 0.08784 1.82259 hoc 1.79338 0.00015 -0.00309 0.00097 -0.00211 1.79127 hcoh1 2.09363 0.00021 -0.00461 -0.00041 -0.00502 2.08860 hcoh2 -2.08150 0.00088 -0.01250 0.00276 -0.00974 -2.09125 hoch -1.32674 -0.00072 0.11421 -0.02181 0.09240 -1.23434 ch1 2.06932 0.00004 -0.00213 0.00044 -0.00169 2.06763 ch2 2.05849 0.00004 0.00066 -0.00005 0.00061 2.05910 ch3 2.06880 0.00001 -0.00065 0.00038 -0.00027 2.06854 ho 1.82698 0.00008 0.00056 0.00009 0.00065 1.82763 hco1 1.94611 0.00005 0.00447 -0.00175 0.00273 1.94884 hco2 1.94285 0.00067 -0.00288 0.00156 -0.00132 1.94154 hco3 1.86474 -0.00005 -0.00381 0.00188 -0.00193 1.86282 CO 2.69011 -0.00003 -0.00037 -0.00017 -0.00054 2.68957 CCl 6.35486 -0.00051 -0.02951 -0.01298 -0.04249 6.31238 clcxo 1.57080 -0.01913 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.001496 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.092396 0.001800 NO RMS Displacement 0.034833 0.001200 NO Predicted change in Energy=-4.520043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.423258( 1) 3 3 H 1 1.094144( 2) 2 111.660( 8) 4 4 H 1 1.089631( 3) 2 111.242( 9) 3 119.668( 14) 0 5 5 H 1 1.094622( 4) 2 106.731( 10) 3 -119.820( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.340366( 6) 6 104.427( 12) 2 90.000( 17) 0 8 7 H 2 0.967141( 7) 1 102.632( 13) 3 -70.722( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.423258 3 1 1.016884 0.000000 -0.403852 4 1 -0.502698 -0.882461 -0.394781 5 1 -0.521281 0.909482 -0.315127 6 -1 -1.000000 0.000000 0.000000 7 17 0.832228 -3.235034 0.000000 8 1 0.311567 -0.890816 1.634764 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423258 0.000000 3 H 1.094144 2.091025 0.000000 4 H 1.089631 2.082477 1.757257 0.000000 5 H 1.094622 2.029994 1.789129 1.793809 0.000000 6 X 1.000000 1.739444 2.056920 1.087151 1.075004 7 Cl 3.340366 3.630938 3.265370 2.733584 4.371305 8 H 1.887612 0.967141 2.333877 2.186813 2.781507 6 7 8 6 X 0.000000 7 Cl 3.717863 0.000000 8 H 2.277326 2.904978 0.000000 Interatomic angles: O2-C1-H3=111.6603 O2-C1-H4=111.2419 H3-C1-H4=107.1601 O2-C1-H5=106.7315 H3-C1-H5=109.6537 H4-C1-H5=110.4193 O2-C1-X6= 90. H3-C1-X6=158.3397 H4-C1-X6= 62.5259 H5-C1-X6= 61.5612 O2-C1-Cl7= 90. H3-C1-Cl7= 76.6116 H4-C1-Cl7= 47.9798 H5-C1-Cl7=157.4151 X6-C1-Cl7=104.4268 C1-O2-H8=102.6322 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.542131 0.674709 0.001135 2 8 -1.837308 -0.717575 -0.007833 3 1 -1.211080 1.011002 0.988283 4 1 -0.746332 0.914095 -0.703630 5 1 -2.465323 1.194346 -0.274350 6 17 1.725606 -0.018064 -0.001433 7 1 -0.961313 -1.120006 0.069912 ---------------------------------------------------------- Rotational constants (GHZ): 25.6498470 2.5696659 2.3699536 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 87.4963181014 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.238D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.658203320 A.U. after 10 cycles Convg = 0.3626D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37364725 words. Actual scratch disk usage= 36900395 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1946275131D-01 E2= -0.7026375063D-01 alpha-beta T2 = 0.1167790043D+00 E2= -0.4555935572D+00 beta-beta T2 = 0.1946275131D-01 E2= -0.7026375063D-01 ANorm= 0.1075036979D+01 E2 = -0.5961210585D+00 EUMP2 = -0.57525432437880D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002907128 0.004825369 -0.002569858 2 8 0.002985486 -0.006357541 -0.000163796 3 1 0.000032193 0.000569331 -0.000004729 4 1 -0.000148726 0.000221662 -0.000491922 5 1 0.000580492 0.000378114 -0.000035007 6 17 0.000192999 0.000588351 0.003133996 7 1 -0.000735316 -0.000225285 0.000131316 ------------------------------------------------------------------- Cartesian Forces: Max 0.006357541 RMS 0.002178156 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000032( 1) 3 H 1 0.000032( 2) 2 -0.000015( 8) 4 H 1 0.000067( 3) 2 0.001033( 9) 3 0.000459( 14) 0 5 H 1 0.000048( 4) 2 0.000046( 10) 3 0.001370( 15) 0 X 1 0.000000( 5) 2 0.004929( 11) 3 -0.002105( 16) 0 6 Cl 1 -0.000522( 6) 6 0.002105( 12) 2 -0.019159( 17) 0 7 H 2 -0.000001( 7) 1 0.000246( 13) 3 -0.001370( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019159141 RMS 0.004746961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 5 6 7 9 8 10 11 12 Trust test= 1.57D+00 RLast= 1.35D-01 DXMaxT set to 4.05D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.13050 hoc 0.01875 0.19460 hcoh1 0.04454 0.00829 0.33151 hcoh2 0.09189 0.01488 -0.11494 0.38279 hoch -0.11542 -0.01427 -0.03314 -0.05980 0.10687 ch1 0.00708 0.00232 0.00271 0.00261 -0.00023 ch2 -0.00364 0.00142 -0.00024 -0.00078 -0.00090 ch3 0.00188 0.00229 0.00114 0.00148 0.00018 ho -0.00067 0.01030 0.00162 0.00223 -0.00091 hco1 -0.00498 0.00659 -0.06982 0.05699 0.00125 hco2 0.04829 0.01001 0.03088 -0.03193 -0.04649 hco3 -0.01133 0.01025 0.05635 -0.03787 0.01382 CO 0.00708 0.02211 0.00189 0.00589 -0.00328 CCl -0.00751 -0.00650 0.00179 -0.00685 0.00810 clcxo -0.03317 -0.01480 -0.09285 -0.05860 0.01654 ch1 ch2 ch3 ho hco1 ch1 0.35020 ch2 0.00010 0.35056 ch3 0.00005 -0.00029 0.35391 ho 0.00052 0.00028 0.00020 0.56033 hco1 0.00037 0.00052 -0.00007 0.00133 0.27891 hco2 0.00173 -0.00104 0.00118 0.00111 0.06079 hco3 -0.00044 0.00059 0.00029 0.00268 0.06065 CO 0.00151 0.00076 0.00134 0.00536 0.00370 CCl -0.00131 -0.00409 0.00213 0.00167 -0.00119 clcxo -0.00202 0.00068 -0.00106 -0.00160 0.03009 hco2 hco3 CO CCl clcxo hco2 0.33863 hco3 0.07748 0.33814 CO 0.00375 0.00687 0.39285 CCl -0.00692 -0.00381 -0.00007 0.00551 clcxo -0.00105 0.08741 -0.00592 -0.00872 0.43765 Eigenvalues --- 0.00072 0.00481 0.10480 0.18178 0.18849 Eigenvalues --- 0.26591 0.34715 0.35060 0.35368 0.36330 Eigenvalues --- 0.39393 0.46370 0.53539 0.561071000.00000 RFO step: Lambda=-8.26578113D-05. Quartic linear search produced a step of 1.69437. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.82259 0.00211 0.14884 0.01136 0.16019 1.98278 hoc 1.79127 0.00025 -0.00358 -0.00144 -0.00502 1.78625 hcoh1 2.08860 0.00046 -0.00851 0.00084 -0.00767 2.08093 hcoh2 -2.09125 0.00137 -0.01651 0.00163 -0.01488 -2.10613 hoch -1.23434 -0.00137 0.15655 -0.00742 0.14913 -1.08521 ch1 2.06763 0.00003 -0.00286 -0.00036 -0.00322 2.06441 ch2 2.05910 0.00007 0.00104 -0.00018 0.00086 2.05996 ch3 2.06854 0.00005 -0.00046 0.00058 0.00013 2.06866 ho 1.82763 0.00000 0.00110 -0.00007 0.00103 1.82867 hco1 1.94884 -0.00002 0.00462 -0.00098 0.00364 1.95248 hco2 1.94154 0.00103 -0.00223 0.00132 -0.00091 1.94063 hco3 1.86282 0.00005 -0.00327 0.00068 -0.00259 1.86022 CO 2.68957 -0.00003 -0.00091 -0.00031 -0.00122 2.68835 CCl 6.31238 -0.00052 -0.07199 -0.05185 -0.12383 6.18854 clcxo 1.57080 -0.01916 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.002105 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.160192 0.001800 NO RMS Displacement 0.065104 0.001200 NO Predicted change in Energy=-6.063997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.422614( 1) 3 3 H 1 1.092439( 2) 2 111.869( 8) 4 4 H 1 1.090086( 3) 2 111.190( 9) 3 119.229( 14) 0 5 5 H 1 1.094689( 4) 2 106.583( 10) 3 -120.672( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.274836( 6) 6 113.605( 12) 2 90.000( 17) 0 8 7 H 2 0.967688( 7) 1 102.345( 13) 3 -62.178( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.422614 3 1 1.013825 0.000000 -0.406919 4 1 -0.496294 -0.886976 -0.394023 5 1 -0.535202 0.902381 -0.312429 6 -1 -1.000000 0.000000 0.000000 7 17 1.311347 -3.000820 0.000000 8 1 0.441207 -0.836036 1.629499 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422614 0.000000 3 H 1.092439 2.091658 0.000000 4 H 1.090086 2.081635 1.751386 0.000000 5 H 1.094689 2.027587 1.795189 1.791639 0.000000 6 X 1.000000 1.738916 2.054525 1.093480 1.062046 7 Cl 3.274836 3.570488 3.042865 2.809121 4.329242 8 H 1.883848 0.967688 2.274608 2.230727 2.783263 6 7 8 6 X 0.000000 7 Cl 3.787776 0.000000 8 H 2.330515 2.845822 0.000000 Interatomic angles: O2-C1-H3=111.869 O2-C1-H4=111.1899 H3-C1-H4=106.7309 O2-C1-H5=106.583 H3-C1-H5=110.3293 H4-C1-H5=110.1807 O2-C1-X6= 90. H3-C1-X6=158.131 H4-C1-X6= 62.9171 H5-C1-X6= 60.7312 O2-C1-Cl7= 90. H3-C1-Cl7= 68.1847 H4-C1-Cl7= 55.7168 H5-C1-Cl7=162.0129 X6-C1-Cl7=113.6051 C1-O2-H8=102.3447 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.508124 0.675039 0.002561 2 8 -1.809768 -0.715192 -0.007350 3 1 -1.025416 0.980062 0.933892 4 1 -0.824241 0.935614 -0.805333 5 1 -2.459348 1.202033 -0.123119 6 17 1.692249 -0.019333 -0.001272 7 1 -0.932340 -1.117753 0.059619 ---------------------------------------------------------- Rotational constants (GHZ): 25.7391800 2.6672479 2.4532253 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.3687401152 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.163D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.657940946 A.U. after 10 cycles Convg = 0.6404D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10099105D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37439061 words. Actual scratch disk usage= 36973821 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1949211496D-01 E2= -0.7033950179D-01 alpha-beta T2 = 0.1168551538D+00 E2= -0.4558294232D+00 beta-beta T2 = 0.1949211496D-01 E2= -0.7033950179D-01 ANorm= 0.1075099709D+01 E2 = -0.5965084268D+00 EUMP2 = -0.57525444937325D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004442620 0.004334038 -0.002757173 2 8 0.004841874 -0.005880684 -0.000113571 3 1 0.000009427 0.001177665 0.000148039 4 1 -0.000472834 0.000218904 -0.000724500 5 1 0.000709782 0.000519660 -0.000179102 6 17 0.000408043 0.000082999 0.003363161 7 1 -0.001053672 -0.000452582 0.000263145 ------------------------------------------------------------------- Cartesian Forces: Max 0.005880684 RMS 0.002390871 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000150( 1) 3 H 1 -0.000046( 2) 2 -0.000291( 8) 4 H 1 0.000299( 3) 2 0.001362( 9) 3 0.000998( 14) 0 5 H 1 0.000132( 4) 2 0.000305( 10) 3 0.001736( 15) 0 X 1 0.000000( 5) 2 0.008334( 11) 3 -0.002520( 16) 0 6 Cl 1 0.000087( 6) 6 0.002520( 12) 2 -0.019072( 17) 0 7 H 2 -0.000033( 7) 1 0.000506( 13) 3 -0.002042( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019071574 RMS 0.005035914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 5 6 9 8 10 11 12 13 Trust test= 2.06D+00 RLast= 2.52D-01 DXMaxT set to 5.72D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.10838 hoc 0.01760 0.19498 hcoh1 0.04172 0.00876 0.33221 hcoh2 0.08329 0.01584 -0.11371 0.38357 hoch -0.10409 -0.01539 -0.03494 -0.05940 0.10603 ch1 0.00696 0.00234 0.00273 0.00254 0.00006 ch2 -0.00476 0.00145 -0.00024 -0.00093 -0.00104 ch3 0.00124 0.00226 0.00111 0.00131 0.00019 ho -0.00158 0.01028 0.00153 0.00177 0.00012 hco1 -0.00452 0.00662 -0.06986 0.05691 0.00209 hco2 0.04126 0.01063 0.03163 -0.03176 -0.04577 hco3 -0.01194 0.01028 0.05640 -0.03787 0.01308 CO 0.00739 0.02228 0.00215 0.00663 -0.00429 CCl 0.00099 -0.00511 0.00372 -0.00048 0.00058 clcxo -0.03150 -0.01496 -0.09305 -0.05862 0.01516 ch1 ch2 ch3 ho hco1 ch1 0.35019 ch2 0.00010 0.35054 ch3 0.00004 -0.00030 0.35391 ho 0.00049 0.00024 0.00017 0.56026 hco1 0.00036 0.00051 -0.00009 0.00134 0.27897 hco2 0.00168 -0.00121 0.00104 0.00075 0.06076 hco3 -0.00043 0.00060 0.00030 0.00268 0.06062 CO 0.00153 0.00080 0.00135 0.00541 0.00372 CCl -0.00114 -0.00346 0.00231 0.00185 -0.00130 clcxo -0.00198 0.00075 -0.00100 -0.00145 0.03008 hco2 hco3 CO CCl clcxo hco2 0.33844 hco3 0.07742 0.33816 CO 0.00428 0.00688 0.39289 CCl -0.00201 -0.00338 -0.00018 0.00654 clcxo -0.00103 0.08745 -0.00609 -0.00925 0.43765 Eigenvalues --- 0.00144 0.00644 0.10020 0.18175 0.18840 Eigenvalues --- 0.26586 0.34244 0.35055 0.35336 0.35582 Eigenvalues --- 0.39398 0.45956 0.53432 0.560951000.00000 RFO step: Lambda=-7.94311164D-05. Quartic linear search produced a step of 0.20023. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.98278 0.00252 0.03208 0.07093 0.10300 2.08579 hoc 1.78625 0.00051 -0.00100 0.00120 0.00019 1.78644 hcoh1 2.08093 0.00100 -0.00154 -0.00320 -0.00474 2.07619 hcoh2 -2.10613 0.00174 -0.00298 -0.00405 -0.00703 -2.11316 hoch -1.08521 -0.00204 0.02986 0.04567 0.07553 -1.00968 ch1 2.06441 -0.00005 -0.00064 -0.00145 -0.00210 2.06231 ch2 2.05996 0.00030 0.00017 0.00236 0.00253 2.06249 ch3 2.06866 0.00013 0.00003 -0.00003 0.00000 2.06866 ho 1.82867 -0.00003 0.00021 0.00002 0.00023 1.82889 hco1 1.95248 -0.00029 0.00073 -0.00107 -0.00034 1.95214 hco2 1.94063 0.00136 -0.00018 0.00156 0.00138 1.94201 hco3 1.86022 0.00030 -0.00052 0.00196 0.00145 1.86167 CO 2.68835 0.00015 -0.00024 -0.00037 -0.00061 2.68774 CCl 6.18854 0.00009 -0.02480 0.02901 0.00421 6.19275 clcxo 1.57080 -0.01907 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.002520 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.103004 0.001800 NO RMS Displacement 0.033085 0.001200 NO Predicted change in Energy=-4.160960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.422289( 1) 3 3 H 1 1.091329( 2) 2 111.849( 8) 4 4 H 1 1.091424( 3) 2 111.269( 9) 3 118.957( 14) 0 5 5 H 1 1.094689( 4) 2 106.666( 10) 3 -121.075( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.277064( 6) 6 119.507( 12) 2 90.000( 17) 0 8 7 H 2 0.967807( 7) 1 102.356( 13) 3 -57.850( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.422289 3 1 1.012933 0.000000 -0.406160 4 1 -0.492426 -0.889931 -0.395913 5 1 -0.541301 0.898207 -0.313946 6 -1 -1.000000 0.000000 0.000000 7 17 1.614043 -2.852019 0.000000 8 1 0.503076 -0.800424 1.629380 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422289 0.000000 3 H 1.091329 2.090277 0.000000 4 H 1.091424 2.083343 1.748767 0.000000 5 H 1.094689 2.028372 1.797477 1.790682 0.000000 6 X 1.000000 1.738650 2.053501 1.098342 1.056287 7 Cl 3.277064 3.572402 2.942841 2.905813 4.336850 8 H 1.883784 0.967807 2.245897 2.258506 2.784347 6 7 8 6 X 0.000000 7 Cl 3.868751 0.000000 8 H 2.356862 2.845728 0.000000 Interatomic angles: O2-C1-H3=111.8495 O2-C1-H4=111.2691 H3-C1-H4=106.4849 O2-C1-H5=106.6659 H3-C1-H5=110.6234 H4-C1-H5=109.9929 O2-C1-X6= 90. H3-C1-X6=158.1505 H4-C1-X6= 63.1808 H5-C1-X6= 60.3646 O2-C1-Cl7= 90. H3-C1-Cl7= 62.7969 H4-C1-Cl7= 60.8295 H5-C1-Cl7=163.2626 X6-C1-Cl7=119.5068 C1-O2-H8=102.3557 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.509516 0.674808 0.002732 2 8 -1.810779 -0.715187 -0.004980 3 1 -0.935998 0.961201 0.885939 4 1 -0.905668 0.953844 -0.862550 5 1 -2.467540 1.203830 -0.023144 6 17 1.693190 -0.019316 -0.000781 7 1 -0.931692 -1.117850 0.036479 ---------------------------------------------------------- Rotational constants (GHZ): 25.7532633 2.6642136 2.4505688 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.3391883270 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.145D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.658046004 A.U. after 10 cycles Convg = 0.4831D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10145104D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37448353 words. Actual scratch disk usage= 36982947 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1948574282D-01 E2= -0.7032732221D-01 alpha-beta T2 = 0.1168416834D+00 E2= -0.4558059901D+00 beta-beta T2 = 0.1948574282D-01 E2= -0.7032732221D-01 ANorm= 0.1075087517D+01 E2 = -0.5964606345D+00 EUMP2 = -0.57525450663825D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004651650 0.003378640 -0.003124502 2 8 0.005178654 -0.005582756 -0.000020508 3 1 0.000118168 0.001494973 0.000107664 4 1 -0.000547145 0.000387507 -0.000458603 5 1 0.000616962 0.000445260 -0.000069669 6 17 0.000163471 0.000231982 0.003368917 7 1 -0.000878461 -0.000355608 0.000196700 ------------------------------------------------------------------- Cartesian Forces: Max 0.005582756 RMS 0.002357083 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000176( 1) 3 H 1 0.000070( 2) 2 -0.000297( 8) 4 H 1 0.000097( 3) 2 0.000937( 9) 3 0.001281( 14) 0 5 H 1 0.000080( 4) 2 0.000101( 10) 3 0.001503( 15) 0 X 1 0.000000( 5) 2 0.010276( 11) 3 -0.001589( 16) 0 6 Cl 1 -0.000121( 6) 6 0.001589( 12) 2 -0.018157( 17) 0 7 H 2 -0.000120( 7) 1 0.000417( 13) 3 -0.001667( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018156897 RMS 0.004990068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 4 5 6 9 8 10 11 12 13 14 Trust test= 1.38D+00 RLast= 1.28D-01 DXMaxT set to 5.72D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.09048 hoc 0.01589 0.19526 hcoh1 0.03637 0.00920 0.33314 hcoh2 0.07466 0.01657 -0.11245 0.38427 hoch -0.09519 -0.01661 -0.03876 -0.06095 0.10904 ch1 0.00662 0.00238 0.00284 0.00259 -0.00005 ch2 -0.00552 0.00143 -0.00034 -0.00114 -0.00091 ch3 0.00073 0.00224 0.00108 0.00119 0.00014 ho -0.00156 0.01026 0.00145 0.00147 0.00105 hco1 -0.00324 0.00667 -0.06985 0.05698 0.00301 hco2 0.03508 0.01102 0.03213 -0.03184 -0.04577 hco3 -0.01250 0.01023 0.05630 -0.03806 0.01292 CO 0.00708 0.02243 0.00242 0.00721 -0.00532 CCl 0.00379 -0.00446 0.00468 0.00181 -0.00180 clcxo -0.02968 -0.01511 -0.09328 -0.05868 0.01498 ch1 ch2 ch3 ho hco1 ch1 0.35020 ch2 0.00010 0.35051 ch3 0.00004 -0.00032 0.35390 ho 0.00047 0.00023 0.00015 0.56023 hco1 0.00034 0.00054 -0.00009 0.00135 0.27900 hco2 0.00168 -0.00138 0.00092 0.00056 0.06088 hco3 -0.00042 0.00058 0.00030 0.00267 0.06062 CO 0.00157 0.00081 0.00135 0.00543 0.00373 CCl -0.00103 -0.00315 0.00237 0.00179 -0.00142 clcxo -0.00197 0.00080 -0.00096 -0.00138 0.03004 hco2 hco3 CO CCl clcxo hco2 0.33803 hco3 0.07726 0.33817 CO 0.00465 0.00686 0.39294 CCl -0.00032 -0.00304 -0.00012 0.00766 clcxo -0.00097 0.08751 -0.00624 -0.00918 0.43765 Eigenvalues --- 0.00269 0.00778 0.09713 0.18175 0.18830 Eigenvalues --- 0.26582 0.33598 0.35050 0.35259 0.35433 Eigenvalues --- 0.39404 0.45720 0.53379 0.560911000.00000 RFO step: Lambda=-3.57186979D-05. Quartic linear search produced a step of 0.31124. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.08579 0.00159 0.03206 -0.01574 0.01632 2.10210 hoc 1.78644 0.00042 0.00006 -0.00001 0.00005 1.78649 hcoh1 2.07619 0.00128 -0.00147 0.00475 0.00327 2.07947 hcoh2 -2.11316 0.00150 -0.00219 0.00479 0.00260 -2.11056 hoch -1.00968 -0.00167 0.02351 -0.02356 -0.00005 -1.00973 ch1 2.06231 0.00007 -0.00065 0.00044 -0.00021 2.06210 ch2 2.06249 0.00010 0.00079 -0.00042 0.00036 2.06286 ch3 2.06866 0.00008 0.00000 0.00036 0.00036 2.06903 ho 1.82889 -0.00012 0.00007 -0.00020 -0.00013 1.82876 hco1 1.95214 -0.00030 -0.00011 -0.00113 -0.00123 1.95091 hco2 1.94201 0.00094 0.00043 0.00101 0.00144 1.94346 hco3 1.86167 0.00010 0.00045 -0.00009 0.00036 1.86203 CO 2.68774 0.00018 -0.00019 0.00031 0.00012 2.68785 CCl 6.19275 -0.00012 0.00131 -0.02638 -0.02507 6.16768 clcxo 1.57080 -0.01816 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.001667 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.025070 0.001800 NO RMS Displacement 0.007816 0.001200 NO Predicted change in Energy=-2.125307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.422352( 1) 3 3 H 1 1.091216( 2) 2 111.779( 8) 4 4 H 1 1.091617( 3) 2 111.352( 9) 3 119.145( 14) 0 5 5 H 1 1.094881( 4) 2 106.686( 10) 3 -120.926( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.263797( 6) 6 120.442( 12) 2 90.000( 17) 0 8 7 H 2 0.967736( 7) 1 102.359( 13) 3 -57.853( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.422352 3 1 1.013327 0.000000 -0.404870 4 1 -0.495145 -0.887970 -0.397452 5 1 -0.539001 0.899673 -0.314374 6 -1 -1.000000 0.000000 0.000000 7 17 1.653636 -2.813869 0.000000 8 1 0.502993 -0.800382 1.629475 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422352 0.000000 3 H 1.091216 2.089395 0.000000 4 H 1.091617 2.084549 1.750438 0.000000 5 H 1.094881 2.028830 1.796476 1.790110 0.000000 6 X 1.000000 1.738702 2.053633 1.096055 1.058661 7 Cl 3.263797 3.560261 2.914065 2.912785 4.323990 8 H 1.883826 0.967736 2.244908 2.261058 2.784688 6 7 8 6 X 0.000000 7 Cl 3.867770 0.000000 8 H 2.356860 2.834307 0.000000 Interatomic angles: O2-C1-H3=111.7789 O2-C1-H4=111.3519 H3-C1-H4=106.626 O2-C1-H5=106.6862 H3-C1-H5=110.5253 H4-C1-H5=109.9118 O2-C1-X6= 90. H3-C1-X6=158.2211 H4-C1-X6= 63.0258 H5-C1-X6= 60.5087 O2-C1-Cl7= 90. H3-C1-Cl7= 61.9335 H4-C1-Cl7= 61.8688 H5-C1-Cl7=163.3069 X6-C1-Cl7=120.4416 C1-O2-H8=102.3585 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.502505 0.674851 0.002171 2 8 -1.805099 -0.714930 -0.003286 3 1 -0.914722 0.957797 0.876931 4 1 -0.915033 0.957148 -0.873507 5 1 -2.460358 1.205170 -0.004627 6 17 1.686579 -0.019491 -0.000518 7 1 -0.925901 -1.118438 0.023272 ---------------------------------------------------------- Rotational constants (GHZ): 25.7522412 2.6843667 2.4676393 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.5142826623 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.134D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.657977525 A.U. after 9 cycles Convg = 0.5448D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10168003D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37504105 words. Actual scratch disk usage= 37038066 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1949511535D-01 E2= -0.7034784145D-01 alpha-beta T2 = 0.1168674653D+00 E2= -0.4558635699D+00 beta-beta T2 = 0.1949511535D-01 E2= -0.7034784145D-01 ANorm= 0.1075108225D+01 E2 = -0.5965592528D+00 EUMP2 = -0.57525453677735D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004536106 0.003981366 -0.003192321 2 8 0.004761363 -0.005631824 -0.000115885 3 1 -0.000019750 0.001217602 0.000024014 4 1 -0.000356448 0.000391743 -0.000344171 5 1 0.000494125 0.000403938 0.000096392 6 17 0.000216592 -0.000034762 0.003419972 7 1 -0.000559776 -0.000328064 0.000112000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005631824 RMS 0.002345176 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000004( 1) 3 H 1 -0.000027( 2) 2 -0.000031( 8) 4 H 1 -0.000032( 3) 2 0.000788( 9) 3 0.000965( 14) 0 5 H 1 0.000061( 4) 2 -0.000246( 10) 3 0.001252( 15) 0 X 1 0.000000( 5) 2 0.010687( 11) 3 -0.001043( 16) 0 6 Cl 1 0.000140( 6) 6 0.001043( 12) 2 -0.018186( 17) 0 7 H 2 0.000004( 7) 1 0.000208( 13) 3 -0.001158( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018185505 RMS 0.005009396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 9 8 10 11 12 13 14 15 Trust test= 1.42D+00 RLast= 3.03D-02 DXMaxT set to 5.72D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.05983 hoc 0.01240 0.19537 hcoh1 0.02091 0.00893 0.32982 hcoh2 0.05361 0.01651 -0.11555 0.38091 hoch -0.07651 -0.01696 -0.03894 -0.06026 0.11028 ch1 0.00688 0.00242 0.00307 0.00278 -0.00007 ch2 -0.00576 0.00133 -0.00064 -0.00165 -0.00022 ch3 -0.00040 0.00217 0.00073 0.00073 0.00035 ho -0.00175 0.01028 0.00157 0.00142 0.00136 hco1 -0.00185 0.00692 -0.06889 0.05815 0.00226 hco2 0.02138 0.01096 0.03011 -0.03421 -0.04481 hco3 -0.01000 0.01010 0.05630 -0.03833 0.01392 CO 0.00695 0.02248 0.00243 0.00748 -0.00562 CCl 0.01528 -0.00121 0.01917 0.01911 -0.01838 clcxo -0.01988 -0.01521 -0.09230 -0.05785 0.01609 ch1 ch2 ch3 ho hco1 ch1 0.35018 ch2 0.00009 0.35051 ch3 0.00006 -0.00034 0.35388 ho 0.00045 0.00022 0.00015 0.56018 hco1 0.00032 0.00055 -0.00004 0.00132 0.27890 hco2 0.00179 -0.00172 0.00062 0.00049 0.06162 hco3 -0.00046 0.00064 0.00033 0.00266 0.06049 CO 0.00158 0.00081 0.00134 0.00547 0.00380 CCl -0.00134 -0.00353 0.00325 0.00137 -0.00231 clcxo -0.00208 0.00104 -0.00078 -0.00137 0.02952 hco2 hco3 CO CCl clcxo hco2 0.33635 hco3 0.07710 0.33828 CO 0.00486 0.00683 0.39294 CCl 0.01025 -0.00615 0.00012 0.01205 clcxo -0.00033 0.08772 -0.00633 -0.01864 0.43765 Eigenvalues --- 0.00308 0.00774 0.09356 0.18182 0.18817 Eigenvalues --- 0.26570 0.31204 0.35044 0.35140 0.35396 Eigenvalues --- 0.39381 0.45350 0.53339 0.560871000.00000 RFO step: Lambda=-2.11646873D-05. Quartic linear search produced a step of 1.11233. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.10210 0.00104 0.01815 -0.01654 0.00161 2.10372 hoc 1.78649 0.00021 0.00006 0.00039 0.00044 1.78694 hcoh1 2.07947 0.00096 0.00364 0.00025 0.00389 2.08336 hcoh2 -2.11056 0.00125 0.00289 0.00114 0.00403 -2.10652 hoch -1.00973 -0.00116 -0.00006 -0.00849 -0.00855 -1.01828 ch1 2.06210 -0.00003 -0.00024 0.00008 -0.00015 2.06195 ch2 2.06286 -0.00003 0.00040 -0.00034 0.00007 2.06293 ch3 2.06903 0.00006 0.00040 -0.00030 0.00011 2.06913 ho 1.82876 0.00000 -0.00015 0.00012 -0.00003 1.82872 hco1 1.95091 -0.00003 -0.00137 0.00127 -0.00010 1.95081 hco2 1.94346 0.00079 0.00161 0.00065 0.00226 1.94572 hco3 1.86203 -0.00025 0.00040 -0.00152 -0.00112 1.86090 CO 2.68785 0.00000 0.00013 -0.00040 -0.00027 2.68759 CCl 6.16768 0.00014 -0.02789 0.04305 0.01516 6.18285 clcxo 1.57080 -0.01819 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.001252 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.015165 0.001800 NO RMS Displacement 0.004787 0.001200 NO Predicted change in Energy=-2.166925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.422209( 1) 3 3 H 1 1.091135( 2) 2 111.773( 8) 4 4 H 1 1.091654( 3) 2 111.481( 9) 3 119.367( 14) 0 5 5 H 1 1.094938( 4) 2 106.622( 10) 3 -120.695( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.271822( 6) 6 120.534( 12) 2 90.000( 17) 0 8 7 H 2 0.967719( 7) 1 102.384( 13) 3 -58.343( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.422209 3 1 1.013291 0.000000 -0.404743 4 1 -0.498169 -0.885283 -0.399761 5 1 -0.535574 0.902189 -0.313214 6 -1 -1.000000 0.000000 0.000000 7 17 1.662248 -2.818112 0.000000 8 1 0.496075 -0.804560 1.629749 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422209 0.000000 3 H 1.091135 2.089141 0.000000 4 H 1.091654 2.086019 1.751645 0.000000 5 H 1.094938 2.027925 1.794800 1.789958 0.000000 6 X 1.000000 1.738585 2.053571 1.093329 1.061951 7 Cl 3.271822 3.567562 2.920054 2.926266 4.332339 8 H 1.884009 0.967719 2.248107 2.261404 2.784313 6 7 8 6 X 0.000000 7 Cl 3.876766 0.000000 8 H 2.354069 2.840851 0.000000 Interatomic angles: O2-C1-H3=111.7735 O2-C1-H4=111.4813 H3-C1-H4=106.7353 O2-C1-H5=106.622 H3-C1-H5=110.3731 H4-C1-H5=109.891 O2-C1-X6= 90. H3-C1-X6=158.2265 H4-C1-X6= 62.8486 H5-C1-X6= 60.7161 O2-C1-Cl7= 90. H3-C1-Cl7= 61.8485 H4-C1-Cl7= 62.1827 H5-C1-Cl7=163.3773 X6-C1-Cl7=120.534 C1-O2-H8=102.384 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.506664 0.674587 -0.001588 2 8 1.808290 -0.715265 0.002201 3 1 0.917723 0.958559 -0.875134 4 1 0.924057 0.959611 0.876499 5 1 2.465549 1.203194 -0.000095 6 17 -1.690730 -0.019307 0.000345 7 1 0.928782 -1.118555 -0.015215 ---------------------------------------------------------- Rotational constants (GHZ): 25.7440420 2.6719453 2.4571040 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.4016375745 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.137D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.658071389 A.U. after 13 cycles Convg = 0.6223D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10163674D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37448353 words. Actual scratch disk usage= 36982919 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1948781286D-01 E2= -0.7033188606D-01 alpha-beta T2 = 0.1168481789D+00 E2= -0.4558215017D+00 beta-beta T2 = 0.1948781286D-01 E2= -0.7033188606D-01 ANorm= 0.1075092463D+01 E2 = -0.5964852739D+00 EUMP2 = -0.57525455666304D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004380595 0.004599213 -0.003305323 2 8 0.004529515 -0.005996948 -0.000108622 3 1 0.000061529 0.000916888 0.000019993 4 1 -0.000266612 0.000295473 -0.000172991 5 1 0.000360120 0.000317438 0.000046653 6 17 0.000078641 0.000086412 0.003395282 7 1 -0.000382598 -0.000218477 0.000125008 ------------------------------------------------------------------- Cartesian Forces: Max 0.005996948 RMS 0.002398178 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000016( 1) 3 H 1 0.000050( 2) 2 -0.000085( 8) 4 H 1 -0.000055( 3) 2 0.000428( 9) 3 0.000724( 14) 0 5 H 1 0.000072( 4) 2 -0.000145( 10) 3 0.000935( 15) 0 X 1 0.000000( 5) 2 0.010665( 11) 3 -0.000690( 16) 0 6 Cl 1 -0.000034( 6) 6 0.000690( 12) 2 -0.018081( 17) 0 7 H 2 0.000012( 7) 1 0.000229( 13) 3 -0.000787( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018081432 RMS 0.004966175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 5 6 9 8 10 11 12 13 14 15 16 Trust test= 9.18D-01 RLast= 1.85D-02 DXMaxT set to 5.72D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.02066 hoc 0.00388 0.19453 hcoh1 -0.01440 0.00276 0.29879 hcoh2 0.00992 0.01007 -0.15085 0.34075 hoch -0.03110 -0.00692 0.00434 -0.00614 0.04696 ch1 0.00641 0.00259 0.00328 0.00313 0.00014 ch2 -0.00470 0.00121 -0.00036 -0.00170 -0.00092 ch3 -0.00305 0.00179 -0.00132 -0.00159 0.00329 ho -0.00185 0.01038 0.00188 0.00166 0.00142 hco1 0.00143 0.00770 -0.06569 0.06198 -0.00138 hco2 -0.00236 0.00743 0.01086 -0.05632 -0.01421 hco3 -0.00291 0.01119 0.06225 -0.03176 0.00538 CO 0.00664 0.02266 0.00247 0.00791 -0.00539 CCl 0.00825 -0.00568 0.00358 -0.00092 0.00224 clcxo 0.00277 -0.01386 -0.07846 -0.04421 -0.00821 ch1 ch2 ch3 ho hco1 ch1 0.35023 ch2 0.00002 0.35060 ch3 0.00009 -0.00035 0.35375 ho 0.00044 0.00019 0.00016 0.56014 hco1 0.00031 0.00048 0.00016 0.00128 0.27864 hco2 0.00192 -0.00175 -0.00068 0.00059 0.06378 hco3 -0.00052 0.00061 0.00072 0.00261 0.05985 CO 0.00164 0.00075 0.00136 0.00552 0.00388 CCl -0.00191 -0.00239 0.00205 0.00120 -0.00144 clcxo -0.00267 0.00172 -0.00006 -0.00158 0.02771 hco2 hco3 CO CCl clcxo hco2 0.32422 hco3 0.08061 0.33711 CO 0.00512 0.00676 0.39299 CCl 0.00000 -0.00209 -0.00001 -0.00730 clcxo 0.00727 0.08543 -0.00691 -0.00549 0.43765 Eigenvalues --- -0.01318 0.00470 0.06549 0.15012 0.18649 Eigenvalues --- 0.19337 0.26587 0.35036 0.35073 0.35386 Eigenvalues --- 0.39345 0.44723 0.53277 0.560841000.00000 RFO step: Lambda=-1.31818948D-02. Quartic linear search produced a step of 1.62297. Maximum step size ( 0.572) exceeded in Quadratic search. -- Step size scaled by 0.012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.10372 0.00069 0.00262 0.28332 0.28594 2.38965 hoc 1.78694 0.00023 0.00072 -0.01345 -0.01273 1.77421 hcoh1 2.08336 0.00072 0.00631 0.01975 0.02606 2.10942 hcoh2 -2.10652 0.00094 0.00655 0.00356 0.01011 -2.09642 hoch -1.01828 -0.00079 -0.01387 0.16526 0.15139 -0.86689 ch1 2.06195 0.00005 -0.00025 -0.00781 -0.00806 2.05388 ch2 2.06293 -0.00005 0.00011 0.00100 0.00111 2.06403 ch3 2.06913 0.00007 0.00017 0.00382 0.00399 2.07312 ho 1.82872 0.00001 -0.00005 0.00175 0.00170 1.83042 hco1 1.95081 -0.00009 -0.00015 0.00032 0.00016 1.95098 hco2 1.94572 0.00043 0.00367 0.01126 0.01492 1.96064 hco3 1.86090 -0.00015 -0.00182 -0.00852 -0.01034 1.85056 CO 2.68759 0.00002 -0.00044 -0.00189 -0.00233 2.68526 CCl 6.18285 -0.00003 0.02461 -0.49249 -0.46788 5.71497 clcxo 1.57080 -0.01808 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.467877 0.001800 NO RMS Displacement 0.147185 0.001200 NO Predicted change in Energy=-2.122327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.420976( 1) 3 3 H 1 1.086867( 2) 2 111.783( 8) 4 4 H 1 1.092240( 3) 2 112.336( 9) 3 120.861( 14) 0 5 5 H 1 1.097050( 4) 2 106.029( 10) 3 -120.116( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.024233( 6) 6 136.917( 12) 2 90.000( 17) 0 8 7 H 2 0.968618( 7) 1 101.655( 13) 3 -49.669( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.420976 3 1 1.009263 0.000000 -0.403322 4 1 -0.518230 -0.867249 -0.415095 5 1 -0.529042 0.912068 -0.302929 6 -1 -1.000000 0.000000 0.000000 7 17 2.208796 -2.065721 0.000000 8 1 0.613965 -0.723173 1.616654 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420976 0.000000 3 H 1.086867 2.084868 0.000000 4 H 1.092240 2.095672 1.756558 0.000000 5 H 1.097050 2.020793 1.791181 1.782882 0.000000 6 X 1.000000 1.737577 2.049343 1.075420 1.070250 7 Cl 3.024233 3.341430 2.422551 3.007542 4.056446 8 H 1.874434 0.968618 2.181637 2.330371 2.768624 6 7 8 6 X 0.000000 7 Cl 3.816225 0.000000 8 H 2.396129 2.638084 0.000000 Interatomic angles: O2-C1-H3=111.7827 O2-C1-H4=112.3362 H3-C1-H4=107.4312 O2-C1-H5=106.0294 H3-C1-H5=110.2025 H4-C1-H5=109.0491 O2-C1-X6= 90. H3-C1-X6=158.2173 H4-C1-X6= 61.6755 H5-C1-X6= 61.1681 O2-C1-Cl7= 90. H3-C1-Cl7= 47.2956 H4-C1-Cl7= 78.7073 H5-C1-Cl7=156.9396 X6-C1-Cl7=136.9171 C1-O2-H8=101.6549 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.375358 0.675147 0.002282 2 8 1.703811 -0.707287 -0.010724 3 1 0.564445 0.903509 -0.684414 4 1 1.072062 1.020433 0.993129 5 1 2.287161 1.205985 -0.298294 6 17 -1.566974 -0.023884 -0.001958 7 1 0.832257 -1.116487 0.094966 ---------------------------------------------------------- Rotational constants (GHZ): 25.9117043 3.0906939 2.8094192 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 92.0804134624 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.072D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.652769858 A.U. after 11 cycles Convg = 0.6699D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10055554D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37806104 words. Actual scratch disk usage= 37336687 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1976164756D-01 E2= -0.7097729468D-01 alpha-beta T2 = 0.1174592032D+00 E2= -0.4573506623D+00 beta-beta T2 = 0.1976164756D-01 E2= -0.7097729468D-01 ANorm= 0.1075631209D+01 E2 = -0.5993052517D+00 EUMP2 = -0.57525207510974D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009191525 0.015329513 -0.005308497 2 8 0.004702269 -0.008169109 0.000063141 3 1 -0.001130063 0.000984507 0.000045712 4 1 -0.000293741 -0.001392534 0.000619755 5 1 -0.001189526 -0.000271938 -0.000189093 6 17 0.005852365 -0.007338738 0.004318988 7 1 0.001250221 0.000858299 0.000449995 ------------------------------------------------------------------- Cartesian Forces: Max 0.015329513 RMS 0.005126744 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000513( 1) 3 H 1 -0.001066( 2) 2 0.000774( 8) 4 H 1 0.001010( 3) 2 -0.002239( 9) 3 -0.000882( 14) 0 5 H 1 0.000400( 4) 2 0.000170( 10) 3 -0.002322( 15) 0 X 1 0.000000( 5) 2 0.018028( 11) 3 0.007786( 16) 0 6 Cl 1 0.009287( 6) 6 -0.007786( 12) 2 -0.016860( 17) 0 7 H 2 0.000243( 7) 1 0.000749( 13) 3 0.002704( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018027537 RMS 0.006827557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 5 6 9 8 10 11 12 13 14 15 17 16 Trust test=-1.17D+00 RLast= 5.70D-01 DXMaxT set to 2.86D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.03804 hoc 0.00152 0.19424 hcoh1 -0.01424 0.00018 0.29048 hcoh2 0.00694 0.00748 -0.16095 0.32834 hoch -0.03173 -0.00291 0.01260 0.00859 0.03894 ch1 0.00614 0.00264 0.00308 0.00293 0.00124 ch2 -0.00419 0.00125 0.00035 -0.00114 -0.00233 ch3 -0.00335 0.00164 -0.00193 -0.00231 0.00395 ho -0.00220 0.01047 0.00206 0.00178 0.00163 hco1 0.00027 0.00804 -0.06516 0.06283 -0.00147 hco2 -0.00355 0.00606 0.00581 -0.06276 -0.00570 hco3 -0.00224 0.01167 0.06418 -0.02962 0.00329 CO 0.00589 0.02269 0.00195 0.00763 -0.00462 CCl -0.00459 -0.00520 0.00227 -0.00321 -0.00164 clcxo 0.01008 -0.01316 -0.07102 -0.03706 -0.02154 ch1 ch2 ch3 ho hco1 ch1 0.35024 ch2 -0.00002 0.35063 ch3 0.00010 -0.00033 0.35372 ho 0.00045 0.00015 0.00017 0.56011 hco1 0.00035 0.00037 0.00018 0.00126 0.27869 hco2 0.00178 -0.00149 -0.00108 0.00061 0.06425 hco3 -0.00050 0.00050 0.00086 0.00258 0.05970 CO 0.00169 0.00073 0.00132 0.00557 0.00401 CCl -0.00275 -0.00144 0.00209 0.00129 -0.00067 clcxo -0.00298 0.00191 0.00027 -0.00181 0.02680 hco2 hco3 CO CCl clcxo hco2 0.32090 hco3 0.08161 0.33667 CO 0.00500 0.00683 0.39302 CCl -0.00171 -0.00179 0.00027 0.01671 clcxo 0.01103 0.08413 -0.00701 -0.00328 0.43765 Eigenvalues --- 0.00449 0.01797 0.06646 0.13115 0.18582 Eigenvalues --- 0.19073 0.26583 0.35035 0.35073 0.35387 Eigenvalues --- 0.39335 0.44650 0.53265 0.560821000.00000 RFO step: Lambda=-2.39542010D-05. Quartic linear search produced a step of -0.96172. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.38965 -0.00779 -0.27499 -0.00199 -0.27698 2.11267 hoc 1.77421 0.00075 0.01224 0.00096 0.01320 1.78742 hcoh1 2.10942 -0.00088 -0.02506 0.00707 -0.01799 2.09142 hcoh2 -2.09642 -0.00232 -0.00972 0.00699 -0.00274 -2.09915 hoch -0.86689 0.00270 -0.14559 -0.02008 -0.16567 -1.03256 ch1 2.05388 -0.00107 0.00776 0.00004 0.00779 2.06167 ch2 2.06403 0.00101 -0.00107 -0.00014 -0.00120 2.06283 ch3 2.07312 0.00040 -0.00384 0.00050 -0.00334 2.06978 ho 1.83042 0.00024 -0.00164 0.00001 -0.00162 1.82880 hco1 1.95098 0.00077 -0.00015 -0.00046 -0.00061 1.95036 hco2 1.96064 -0.00224 -0.01435 0.00238 -0.01197 1.94866 hco3 1.85056 0.00017 0.00995 -0.00144 0.00851 1.85907 CO 2.68526 0.00051 0.00224 -0.00035 0.00189 2.68714 CCl 5.71497 0.00929 0.44996 0.00742 0.45738 6.17235 clcxo 1.57080 -0.01686 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.009287 0.000450 NO RMS Force 0.003477 0.000300 NO Maximum Displacement 0.457384 0.001800 NO RMS Displacement 0.144722 0.001200 NO Predicted change in Energy=-4.762013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.421976( 1) 3 3 H 1 1.090990( 2) 2 111.748( 8) 4 4 H 1 1.091602( 3) 2 111.650( 9) 3 119.830( 14) 0 5 5 H 1 1.095281( 4) 2 106.517( 10) 3 -120.273( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.266270( 6) 6 121.047( 12) 2 90.000( 17) 0 8 7 H 2 0.967761( 7) 1 102.411( 13) 3 -59.161( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.421976 3 1 1.013339 0.000000 -0.404231 4 1 -0.504684 -0.880167 -0.402735 5 1 -0.529363 0.906894 -0.311384 6 -1 -1.000000 0.000000 0.000000 7 17 1.684553 -2.798356 0.000000 8 1 0.484505 -0.811513 1.629976 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421976 0.000000 3 H 1.090990 2.088514 0.000000 4 H 1.091602 2.087815 1.754734 0.000000 5 H 1.095281 2.026627 1.791928 1.789564 0.000000 6 X 1.000000 1.738395 2.053518 1.087302 1.068137 7 Cl 3.266270 3.562378 2.905982 2.938436 4.327501 8 H 1.884176 0.967761 2.253046 2.261663 2.783833 6 7 8 6 X 0.000000 7 Cl 3.877838 0.000000 8 H 2.349282 2.836280 0.000000 Interatomic angles: O2-C1-H3=111.7476 O2-C1-H4=111.6502 H3-C1-H4=107.0214 O2-C1-H5=106.5168 H3-C1-H5=110.0949 H4-C1-H5=109.8332 O2-C1-X6= 90. H3-C1-X6=158.2524 H4-C1-X6= 62.4622 H5-C1-X6= 61.0981 O2-C1-Cl7= 90. H3-C1-Cl7= 61.3776 H4-C1-Cl7= 63.1052 H5-C1-Cl7=163.4656 X6-C1-Cl7=121.0471 C1-O2-H8=102.4114 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.503615 0.674326 -0.000411 2 8 1.805583 -0.715218 -0.000354 3 1 0.906980 0.958299 -0.868539 4 1 0.935655 0.963071 0.885954 5 1 2.463530 1.201581 -0.014740 6 17 -1.688158 -0.019293 -0.000034 7 1 0.926172 -1.119181 0.003198 ---------------------------------------------------------- Rotational constants (GHZ): 25.7399266 2.6801184 2.4640991 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.4705500087 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.133D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.658059666 A.U. after 11 cycles Convg = 0.1997D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10165166D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37504105 words. Actual scratch disk usage= 37038108 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1949012498D-01 E2= -0.7033771112D-01 alpha-beta T2 = 0.1168539262D+00 E2= -0.4558388903D+00 beta-beta T2 = 0.1949012498D-01 E2= -0.7033771112D-01 ANorm= 0.1075097287D+01 E2 = -0.5965143125D+00 EUMP2 = -0.57525457397817D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004243333 0.006071517 -0.003453461 2 8 0.004067260 -0.006562952 -0.000023565 3 1 0.000039860 0.000297272 -0.000015965 4 1 -0.000020416 0.000129155 -0.000039499 5 1 0.000125624 0.000117778 0.000058443 6 17 0.000018666 -0.000065407 0.003417055 7 1 0.000012337 0.000012636 0.000056992 ------------------------------------------------------------------- Cartesian Forces: Max 0.006562952 RMS 0.002565685 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000033( 1) 3 H 1 0.000043( 2) 2 0.000000( 8) 4 H 1 -0.000080( 3) 2 0.000153( 9) 3 0.000157( 14) 0 5 H 1 0.000020( 4) 2 -0.000139( 10) 3 0.000333( 15) 0 X 1 0.000000( 5) 2 0.010878( 11) 3 0.000110( 16) 0 6 Cl 1 0.000066( 6) 6 -0.000110( 12) 2 -0.018070( 17) 0 7 H 2 0.000008( 7) 1 0.000104( 13) 3 0.000030( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018069819 RMS 0.004972536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 9 8 10 11 12 13 14 15 17 16 18 Trust test= 3.64D-02 RLast= 2.30D-02 DXMaxT set to 1.43D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.04120 hoc -0.00013 0.19402 hcoh1 -0.01604 -0.00179 0.28524 hcoh2 0.00363 0.00554 -0.16791 0.31965 hoch -0.03625 0.00039 0.01492 0.01565 0.04775 ch1 0.00571 0.00270 0.00292 0.00282 0.00179 ch2 -0.00306 0.00130 0.00118 -0.00035 -0.00376 ch3 -0.00382 0.00148 -0.00259 -0.00307 0.00462 ho -0.00223 0.01048 0.00192 0.00164 0.00200 hco1 0.00037 0.00820 -0.06506 0.06311 -0.00081 hco2 -0.00440 0.00520 0.00284 -0.06655 -0.00223 hco3 -0.00028 0.01216 0.06663 -0.02693 0.00047 CO 0.00514 0.02274 0.00144 0.00730 -0.00331 CCl -0.00347 -0.00411 0.00346 0.00000 -0.00140 clcxo 0.01866 -0.01260 -0.06318 -0.02968 -0.03609 ch1 ch2 ch3 ho hco1 ch1 0.35026 ch2 -0.00005 0.35063 ch3 0.00010 -0.00027 0.35365 ho 0.00045 0.00016 0.00016 0.56011 hco1 0.00037 0.00033 0.00021 0.00126 0.27871 hco2 0.00171 -0.00114 -0.00141 0.00055 0.06441 hco3 -0.00051 0.00031 0.00109 0.00262 0.05959 CO 0.00174 0.00067 0.00130 0.00558 0.00407 CCl -0.00272 -0.00158 0.00236 0.00167 -0.00023 clcxo -0.00325 0.00193 0.00081 -0.00181 0.02621 hco2 hco3 CO CCl clcxo hco2 0.31928 hco3 0.08274 0.33583 CO 0.00484 0.00685 0.39308 CCl -0.00015 -0.00275 0.00057 0.01511 clcxo 0.01433 0.08246 -0.00741 -0.00670 0.43765 Eigenvalues --- 0.00578 0.01624 0.06969 0.12313 0.18564 Eigenvalues --- 0.19015 0.26585 0.35035 0.35073 0.35387 Eigenvalues --- 0.39331 0.44636 0.53260 0.560831000.00000 RFO step: Lambda=-2.25297388D-06. Quartic linear search produced a step of 0.07906. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.11267 -0.00011 0.00071 -0.00862 -0.00792 2.10475 hoc 1.78742 0.00010 0.00004 0.00050 0.00054 1.78795 hcoh1 2.09142 0.00016 0.00064 0.00167 0.00231 2.09373 hcoh2 -2.09915 0.00033 0.00058 0.00231 0.00289 -2.09626 hoch -1.03256 0.00003 -0.00113 -0.00576 -0.00689 -1.03945 ch1 2.06167 0.00004 -0.00002 0.00026 0.00024 2.06192 ch2 2.06283 -0.00008 -0.00001 -0.00036 -0.00037 2.06246 ch3 2.06978 0.00002 0.00005 0.00005 0.00010 2.06988 ho 1.82880 0.00001 0.00001 -0.00003 -0.00002 1.82878 hco1 1.95036 0.00000 -0.00004 -0.00018 -0.00022 1.95015 hco2 1.94866 0.00015 0.00023 0.00094 0.00117 1.94984 hco3 1.85907 -0.00014 -0.00015 -0.00076 -0.00090 1.85816 CO 2.68714 0.00003 -0.00003 0.00008 0.00004 2.68719 CCl 6.17235 0.00007 -0.00083 0.00199 0.00116 6.17352 clcxo 1.57080 -0.01807 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.007915 0.001800 NO RMS Displacement 0.002920 0.001200 NO Predicted change in Energy=-1.219512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.421997( 1) 3 3 H 1 1.091119( 2) 2 111.735( 8) 4 4 H 1 1.091406( 3) 2 111.717( 9) 3 119.962( 14) 0 5 5 H 1 1.095335( 4) 2 106.465( 10) 3 -120.107( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.266884( 6) 6 120.594( 12) 2 90.000( 17) 0 8 7 H 2 0.967750( 7) 1 102.442( 13) 3 -59.556( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.421997 3 1 1.013546 0.000000 -0.404059 4 1 -0.506389 -0.878430 -0.403853 5 1 -0.526907 0.908707 -0.310450 6 -1 -1.000000 0.000000 0.000000 7 17 1.662664 -2.812131 0.000000 8 1 0.478838 -0.814727 1.630504 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421997 0.000000 3 H 1.091119 2.088482 0.000000 4 H 1.091406 2.088492 1.755518 0.000000 5 H 1.095335 2.026019 1.790951 1.789694 0.000000 6 X 1.000000 1.738412 2.053688 1.085536 1.070488 7 Cl 3.266884 3.562950 2.914224 2.933784 4.328422 8 H 1.884571 0.967750 2.255912 2.261269 2.783712 6 7 8 6 X 0.000000 7 Cl 3.872707 0.000000 8 H 2.347187 2.837184 0.000000 Interatomic angles: O2-C1-H3=111.7351 O2-C1-H4=111.7175 H3-C1-H4=107.0954 O2-C1-H5=106.465 H3-C1-H5=109.992 H4-C1-H5=109.8558 O2-C1-X6= 90. H3-C1-X6=158.2649 H4-C1-X6= 62.3559 H5-C1-X6= 61.2463 O2-C1-Cl7= 90. H3-C1-Cl7= 61.7863 H4-C1-Cl7= 62.8266 H5-C1-Cl7=163.528 X6-C1-Cl7=120.5936 C1-O2-H8=102.4422 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.503864 0.674311 -0.000174 2 8 1.805762 -0.715270 -0.000232 3 1 0.913955 0.959670 -0.872594 4 1 0.931105 0.963112 0.882836 5 1 2.464390 1.200685 -0.009129 6 17 -1.688546 -0.019266 -0.000028 7 1 0.926554 -1.119656 0.002269 ---------------------------------------------------------- Rotational constants (GHZ): 25.7347933 2.6790518 2.4631844 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.4580665558 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.134D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.658073217 A.U. after 7 cycles Convg = 0.7166D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10163002D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37504105 words. Actual scratch disk usage= 37038094 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1948900976D-01 E2= -0.7033477311D-01 alpha-beta T2 = 0.1168518861D+00 E2= -0.4558329674D+00 beta-beta T2 = 0.1948900976D-01 E2= -0.7033477311D-01 ANorm= 0.1075095301D+01 E2 = -0.5965025136D+00 EUMP2 = -0.57525457573089D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004048225 0.006531168 -0.003408105 2 8 0.003963027 -0.006700748 -0.000032503 3 1 -0.000001999 0.000120094 -0.000012741 4 1 0.000001258 0.000029568 0.000013107 5 1 0.000053192 0.000064353 0.000017311 6 17 0.000013171 -0.000048439 0.003413335 7 1 0.000019577 0.000004004 0.000009596 ------------------------------------------------------------------- Cartesian Forces: Max 0.006700748 RMS 0.002608985 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000023( 1) 3 H 1 0.000003( 2) 2 0.000026( 8) 4 H 1 -0.000029( 3) 2 -0.000005( 9) 3 0.000026( 14) 0 5 H 1 0.000023( 4) 2 -0.000051( 10) 3 0.000155( 15) 0 X 1 0.000000( 5) 2 0.010725( 11) 3 0.000082( 16) 0 6 Cl 1 0.000048( 6) 6 -0.000082( 12) 2 -0.018139( 17) 0 7 H 2 0.000008( 7) 1 0.000015( 13) 3 0.000034( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018139000 RMS 0.004967049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 9 8 10 11 12 13 14 15 17 16 18 19 Trust test= 1.44D+00 RLast= 1.13D-02 DXMaxT set to 1.43D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.03798 hoc 0.00054 0.19395 hcoh1 -0.01391 -0.00225 0.28409 hcoh2 0.00856 0.00474 -0.17150 0.31303 hoch -0.03912 0.00119 0.01467 0.02162 0.05430 ch1 0.00573 0.00269 0.00281 0.00260 0.00202 ch2 -0.00371 0.00143 0.00191 0.00061 -0.00519 ch3 -0.00324 0.00139 -0.00308 -0.00374 0.00558 ho -0.00197 0.01048 0.00178 0.00149 0.00239 hco1 0.00087 0.00817 -0.06550 0.06284 0.00047 hco2 -0.00369 0.00509 0.00274 -0.06783 -0.00267 hco3 -0.00191 0.01245 0.06795 -0.02481 -0.00172 CO 0.00475 0.02282 0.00182 0.00780 -0.00408 CCl -0.00242 -0.00431 0.00193 -0.00125 -0.00013 clcxo 0.01301 -0.01168 -0.05714 -0.02327 -0.04991 ch1 ch2 ch3 ho hco1 ch1 0.35025 ch2 -0.00002 0.35054 ch3 0.00009 -0.00020 0.35360 ho 0.00044 0.00017 0.00016 0.56011 hco1 0.00036 0.00033 0.00021 0.00127 0.27879 hco2 0.00165 -0.00085 -0.00161 0.00049 0.06421 hco3 -0.00044 0.00001 0.00130 0.00267 0.05968 CO 0.00177 0.00062 0.00132 0.00559 0.00406 CCl -0.00285 -0.00117 0.00225 0.00180 0.00004 clcxo -0.00308 0.00151 0.00115 -0.00183 0.02580 hco2 hco3 CO CCl clcxo hco2 0.31938 hco3 0.08316 0.33511 CO 0.00503 0.00671 0.39306 CCl -0.00053 -0.00195 0.00051 0.01616 clcxo 0.01699 0.08066 -0.00752 -0.00511 0.43765 Eigenvalues --- 0.00369 0.01623 0.07204 0.11901 0.18559 Eigenvalues --- 0.19009 0.26589 0.35035 0.35068 0.35386 Eigenvalues --- 0.39332 0.44632 0.53245 0.560831000.00000 RFO step: Lambda=-3.22522051D-07. Quartic linear search produced a step of 0.72177. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.10475 -0.00008 -0.00571 -0.00358 -0.00930 2.09546 hoc 1.78795 0.00001 0.00039 -0.00019 0.00019 1.78815 hcoh1 2.09373 0.00003 0.00167 -0.00032 0.00135 2.09509 hcoh2 -2.09626 0.00016 0.00209 0.00002 0.00211 -2.09415 hoch -1.03945 0.00003 -0.00497 -0.00186 -0.00684 -1.04628 ch1 2.06192 0.00000 0.00018 0.00002 0.00019 2.06211 ch2 2.06246 -0.00003 -0.00027 -0.00004 -0.00031 2.06215 ch3 2.06988 0.00002 0.00007 0.00005 0.00013 2.07001 ho 1.82878 0.00001 -0.00001 0.00001 0.00000 1.82878 hco1 1.95015 0.00003 -0.00016 0.00018 0.00002 1.95017 hco2 1.94984 -0.00001 0.00085 -0.00050 0.00035 1.95019 hco3 1.85816 -0.00005 -0.00065 0.00018 -0.00047 1.85769 CO 2.68719 -0.00002 0.00003 -0.00013 -0.00010 2.68709 CCl 6.17352 0.00005 0.00084 0.00165 0.00249 6.17601 clcxo 1.57080 -0.01814 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.009297 0.001800 NO RMS Displacement 0.003122 0.001200 NO Predicted change in Energy=-5.320647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.421946( 1) 3 3 H 1 1.091219( 2) 2 111.736( 8) 4 4 H 1 1.091244( 3) 2 111.737( 9) 3 120.040( 14) 0 5 5 H 1 1.095401( 4) 2 106.438( 10) 3 -119.986( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.268203( 6) 6 120.061( 12) 2 90.000( 17) 0 8 7 H 2 0.967749( 7) 1 102.453( 13) 3 -59.948( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.421946 3 1 1.013631 0.000000 -0.404117 4 1 -0.507430 -0.877493 -0.404147 5 1 -0.525094 0.909998 -0.309974 6 -1 -1.000000 0.000000 0.000000 7 17 1.637108 -2.828609 0.000000 8 1 0.473237 -0.817944 1.630636 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421946 0.000000 3 H 1.091219 2.088529 0.000000 4 H 1.091244 2.088563 1.756024 0.000000 5 H 1.095401 2.025676 1.790149 1.790057 0.000000 6 X 1.000000 1.738370 2.053782 1.084414 1.072248 7 Cl 3.268203 3.564138 2.924562 2.927325 4.329940 8 H 1.884664 0.967749 2.258601 2.259557 2.783597 6 7 8 6 X 0.000000 7 Cl 3.867217 0.000000 8 H 2.344874 2.838370 0.000000 Interatomic angles: O2-C1-H3=111.7363 O2-C1-H4=111.7375 H3-C1-H4=107.1446 O2-C1-H5=106.438 H3-C1-H5=109.9062 H4-C1-H5=109.896 O2-C1-X6= 90. H3-C1-X6=158.2637 H4-C1-X6= 62.2897 H5-C1-X6= 61.3563 O2-C1-Cl7= 90. H3-C1-Cl7= 62.2701 H4-C1-Cl7= 62.417 H5-C1-Cl7=163.5619 X6-C1-Cl7=120.0609 C1-O2-H8=102.4534 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.504528 0.674256 -0.000014 2 8 1.806251 -0.715310 -0.000005 3 1 0.922591 0.961426 -0.877306 4 1 0.924997 0.961990 0.878717 5 1 2.465458 1.200103 -0.001390 6 17 -1.689253 -0.019224 -0.000002 7 1 0.927072 -1.119763 0.000141 ---------------------------------------------------------- Rotational constants (GHZ): 25.7335932 2.6769733 2.4614380 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.4391548459 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.135D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.658088845 A.U. after 8 cycles Convg = 0.4456D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10160758D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37448353 words. Actual scratch disk usage= 36982919 words. JobTyp=1 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1948745888D-01 E2= -0.7033152076D-01 alpha-beta T2 = 0.1168476171D+00 E2= -0.4558244212D+00 beta-beta T2 = 0.1948745888D-01 E2= -0.7033152076D-01 ANorm= 0.1075091873D+01 E2 = -0.5964874627D+00 EUMP2 = -0.57525457630752D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003943528 0.006815558 -0.003407717 2 8 0.003925924 -0.006781126 0.000004476 3 1 -0.000002051 -0.000004571 -0.000003926 4 1 0.000008635 -0.000008123 -0.000001010 5 1 0.000002261 -0.000000195 -0.000003178 6 17 0.000008204 -0.000015967 0.003408817 7 1 0.000000556 -0.000005576 0.000002538 ------------------------------------------------------------------- Cartesian Forces: Max 0.006815558 RMS 0.002642446 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000007( 1) 3 H 1 0.000000( 2) 2 0.000009( 8) 4 H 1 0.000003( 3) 2 0.000000( 9) 3 -0.000022( 14) 0 5 H 1 0.000000( 4) 2 0.000007( 10) 3 0.000004( 15) 0 X 1 0.000000( 5) 2 0.010546( 11) 3 0.000006( 16) 0 6 Cl 1 0.000018( 6) 6 -0.000006( 12) 2 -0.018221( 17) 0 7 H 2 0.000006( 7) 1 0.000003( 13) 3 -0.000004( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018221135 RMS 0.004962218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 9 8 10 11 12 13 14 15 17 16 18 19 20 Trust test= 1.08D+00 RLast= 1.21D-02 DXMaxT set to 1.43D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.03753 hoc 0.00061 0.19393 hcoh1 -0.01435 -0.00239 0.28446 hcoh2 0.00929 0.00445 -0.17275 0.30962 hoch -0.03942 0.00117 0.01242 0.02198 0.05592 ch1 0.00563 0.00271 0.00279 0.00252 0.00207 ch2 -0.00368 0.00147 0.00221 0.00110 -0.00524 ch3 -0.00313 0.00134 -0.00330 -0.00409 0.00568 ho -0.00170 0.01047 0.00163 0.00131 0.00268 hco1 0.00135 0.00813 -0.06593 0.06238 0.00113 hco2 -0.00382 0.00507 0.00303 -0.06830 -0.00326 hco3 -0.00198 0.01255 0.06836 -0.02375 -0.00127 CO 0.00480 0.02284 0.00196 0.00809 -0.00404 CCl -0.00122 -0.00441 0.00121 -0.00191 0.00061 clcxo 0.01336 -0.01137 -0.05453 -0.02059 -0.05084 ch1 ch2 ch3 ho hco1 ch1 0.35025 ch2 -0.00002 0.35047 ch3 0.00008 -0.00016 0.35357 ho 0.00044 0.00019 0.00014 0.56011 hco1 0.00035 0.00038 0.00018 0.00126 0.27880 hco2 0.00163 -0.00075 -0.00169 0.00044 0.06407 hco3 -0.00041 -0.00019 0.00142 0.00274 0.05986 CO 0.00179 0.00057 0.00134 0.00561 0.00409 CCl -0.00285 -0.00100 0.00215 0.00189 0.00013 clcxo -0.00307 0.00125 0.00131 -0.00181 0.02590 hco2 hco3 CO CCl clcxo hco2 0.31950 hco3 0.08324 0.33468 CO 0.00511 0.00661 0.39304 CCl -0.00056 -0.00163 0.00042 0.01587 clcxo 0.01804 0.07954 -0.00766 -0.00444 0.43765 Eigenvalues --- 0.00410 0.01568 0.07299 0.11614 0.18549 Eigenvalues --- 0.19008 0.26590 0.35034 0.35063 0.35384 Eigenvalues --- 0.39330 0.44627 0.53216 0.560831000.00000 RFO step: Lambda=-2.35897301D-08. Quartic linear search produced a step of 0.10288. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.09546 -0.00001 -0.00096 -0.00001 -0.00097 2.09449 hoc 1.78815 0.00000 0.00002 0.00002 0.00004 1.78819 hcoh1 2.09509 -0.00002 0.00014 -0.00021 -0.00007 2.09502 hcoh2 -2.09415 0.00000 0.00022 -0.00015 0.00006 -2.09409 hoch -1.04628 0.00000 -0.00070 -0.00005 -0.00075 -1.04704 ch1 2.06211 0.00000 0.00002 0.00001 0.00003 2.06213 ch2 2.06215 0.00000 -0.00003 0.00002 -0.00001 2.06214 ch3 2.07001 0.00000 0.00001 -0.00002 0.00000 2.07000 ho 1.82878 0.00001 0.00000 0.00001 0.00001 1.82879 hco1 1.95017 0.00001 0.00000 0.00000 0.00001 1.95017 hco2 1.95019 0.00000 0.00004 -0.00005 -0.00002 1.95017 hco3 1.85769 0.00001 -0.00005 0.00009 0.00004 1.85773 CO 2.68709 0.00001 -0.00001 0.00003 0.00002 2.68710 CCl 6.17601 0.00002 0.00026 0.00095 0.00120 6.17721 clcxo 1.57080 -0.01822 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-1.687361D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 120.0609 -DE/DX = 0. ! ! hoc 102.4534 -DE/DX = 0. ! ! hcoh1 120.0396 -DE/DX = 0. ! ! hcoh2 -119.9861 -DE/DX = 0. ! ! hoch -59.9477 -DE/DX = 0. ! ! ch1 1.0912 -DE/DX = 0. ! ! ch2 1.0912 -DE/DX = 0. ! ! ch3 1.0954 -DE/DX = 0. ! ! ho 0.9677 -DE/DX = 0. ! ! hco1 111.7363 -DE/DX = 0. ! ! hco2 111.7375 -DE/DX = 0. ! ! hco3 106.438 -DE/DX = 0. ! ! CO 1.4219 -DE/DX = 0. ! ! CCl 3.2682 -DE/DX = 0. ! ! clcxo 90. -DE/DX = -0.0182 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.421946( 1) 3 3 H 1 1.091219( 2) 2 111.736( 8) 4 4 H 1 1.091244( 3) 2 111.737( 9) 3 120.040( 14) 0 5 5 H 1 1.095401( 4) 2 106.438( 10) 3 -119.986( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.268203( 6) 6 120.061( 12) 2 90.000( 17) 0 8 7 H 2 0.967749( 7) 1 102.453( 13) 3 -59.948( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.421946 3 1 1.013631 0.000000 -0.404117 4 1 -0.507430 -0.877493 -0.404147 5 1 -0.525094 0.909998 -0.309974 6 -1 -1.000000 0.000000 0.000000 7 17 1.637108 -2.828609 0.000000 8 1 0.473237 -0.817944 1.630636 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421946 0.000000 3 H 1.091219 2.088529 0.000000 4 H 1.091244 2.088563 1.756024 0.000000 5 H 1.095401 2.025676 1.790149 1.790057 0.000000 6 X 1.000000 1.738370 2.053782 1.084414 1.072248 7 Cl 3.268203 3.564138 2.924562 2.927325 4.329940 8 H 1.884664 0.967749 2.258601 2.259557 2.783597 6 7 8 6 X 0.000000 7 Cl 3.867217 0.000000 8 H 2.344874 2.838370 0.000000 Interatomic angles: O2-C1-H3=111.7363 O2-C1-H4=111.7375 H3-C1-H4=107.1446 O2-C1-H5=106.438 H3-C1-H5=109.9062 H4-C1-H5=109.896 O2-C1-X6= 90. H3-C1-X6=158.2637 H4-C1-X6= 62.2897 H5-C1-X6= 61.3563 O2-C1-Cl7= 90. H3-C1-Cl7= 62.2701 H4-C1-Cl7= 62.417 H5-C1-Cl7=163.5619 X6-C1-Cl7=120.0609 C1-O2-H8=102.4534 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.504528 0.674256 -0.000014 2 8 1.806251 -0.715310 -0.000005 3 1 0.922591 0.961426 -0.877306 4 1 0.924997 0.961990 0.878717 5 1 2.465458 1.200103 -0.001390 6 17 -1.689253 -0.019224 -0.000002 7 1 0.927072 -1.119763 0.000141 ---------------------------------------------------------- Rotational constants (GHZ): 25.7335932 2.6769733 2.4614380 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.4391548459 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.52224 -20.40584 -11.11709 -10.24727 -7.71422 Alpha occ. eigenvalues -- -7.71410 -7.71410 -1.20599 -0.76976 -0.75429 Alpha occ. eigenvalues -- -0.53720 -0.46447 -0.43917 -0.35950 -0.29666 Alpha occ. eigenvalues -- -0.17357 -0.17069 -0.17062 Alpha virt. eigenvalues -- 0.18967 0.22289 0.22419 0.24607 0.29393 Alpha virt. eigenvalues -- 0.29810 0.29816 0.37420 0.39079 0.42530 Alpha virt. eigenvalues -- 0.43797 0.43911 0.44709 0.45699 0.48713 Alpha virt. eigenvalues -- 0.52177 0.59427 0.70021 0.70209 0.84117 Alpha virt. eigenvalues -- 0.84230 0.85181 0.89832 0.90717 0.96578 Alpha virt. eigenvalues -- 1.00630 1.02837 1.19075 1.33532 1.37489 Alpha virt. eigenvalues -- 1.38472 1.42308 1.44963 1.45153 1.45978 Alpha virt. eigenvalues -- 1.47126 1.50115 1.52812 1.57356 1.76882 Alpha virt. eigenvalues -- 1.84740 1.86615 1.93416 1.96129 2.00842 Alpha virt. eigenvalues -- 2.09426 2.10627 2.26593 2.46332 2.51182 Alpha virt. eigenvalues -- 2.56562 2.65983 2.88025 2.88770 2.90436 Alpha virt. eigenvalues -- 2.91289 2.95052 2.95456 3.00536 3.01535 Alpha virt. eigenvalues -- 3.19382 3.39330 3.50891 3.63322 3.72347 Alpha virt. eigenvalues -- 3.84173 4.30033 4.32624 4.45342 4.59694 Alpha virt. eigenvalues -- 5.70266 6.11197 6.31419 10.56801 25.21213 Alpha virt. eigenvalues -- 26.94727 26.96131 27.08057 51.74990 219.39886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778953 0.137009 0.440218 0.440080 0.407179 0.004420 2 O 0.137009 8.163789 -0.037346 -0.037375 -0.063252 -0.029821 3 H 0.440218 -0.037346 0.553834 -0.031841 -0.037943 -0.014581 4 H 0.440080 -0.037375 -0.031841 0.554304 -0.038001 -0.014527 5 H 0.407179 -0.063252 -0.037943 -0.038001 0.668659 0.004412 6 Cl 0.004420 -0.029821 -0.014581 -0.014527 0.004412 17.981668 7 H -0.016172 0.319218 -0.005934 -0.005924 0.007194 0.024802 7 1 C -0.016172 2 O 0.319218 3 H -0.005934 4 H -0.005924 5 H 0.007194 6 Cl 0.024802 7 H 0.395159 Total atomic charges: 1 1 C -0.191688 2 O -0.452223 3 H 0.133592 4 H 0.133284 5 H 0.051751 6 Cl -0.956373 7 H 0.281657 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.126938 2 O -0.170565 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.956373 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 475.8528 Charge= -1.0000 electrons Dipole moment (Debye): X= 5.1999 Y= 1.0834 Z= -0.0001 Tot= 5.3116 Quadrupole moment (Debye-Ang): XX= -51.7918 YY= -30.2776 ZZ= -30.8156 XY= 3.1719 XZ= 0.0004 YZ= -0.0006 Octapole moment (Debye-Ang**2): XXX= 24.7682 YYY= -4.0002 ZZZ= 0.0014 XYY= 3.7922 XXY= 7.9409 XXZ= -0.0013 XZZ= 5.0741 YZZ= -0.1214 YYZ= 0.0003 XYZ= -0.0002 Hexadecapole moment (Debye-Ang**3): XXXX= -622.9736 YYYY= -88.7869 ZZZZ= -46.0932 XXXY= 13.3751 XXXZ= -0.0070 YYYX= -4.7518 YYYZ= -0.0010 ZZZX= 0.0027 ZZZY= 0.0015 XXYY= -114.9427 XXZZ= -103.0922 YYZZ= -23.3698 XXYZ= -0.0024 YYXZ= 0.0003 ZZXY= -0.9893 N-N= 8.843915484586D+01 E-N=-1.551213189047D+03 KE= 5.745722593305D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\01-Mar-1 998\1\\# MP2(FULL)/6-311+G** OPT=(Z-MATRIX) OPTCYC=100\\MP2(full)/6-31 1+G**, SN2(MeCl by hydroxide)\\-1,1\C\O,1,CO\H,1,ch1,2,hco1\H,1,ch2,2, hco2,3,hcoh1,0\H,1,ch3,2,hco3,3,hcoh2,0\X,1,1.,2,90.,3,180.,0\Cl,1,CCl ,6,clcx,2,clcxo,0\H,2,ho,1,hoc,3,hoch,0\\clcx=120.06087106\hoc=102.453 37419\hcoh1=120.03962104\hcoh2=-119.98610416\hoch=-59.94766914\ch1=1.0 9121927\ch2=1.09124422\ch3=1.09540118\ho=0.96774858\hco1=111.73630659\ hco2=111.73749481\hco3=106.43797861\CO=1.42194563\CCl=3.26820306\clcxo =90.\\Version=SGI-G94RevC.3\HF=-574.6580888\MP2=-575.2545763\RMSD=4.45 6e-09\RMSF=2.642e-03\Dipole=-1.0392384,1.7956618,0.028665\PG=C01 [X(C1 H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 2 hours 25 minutes 58.9 seconds. File lengths (MBytes): RWF= 298 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94