Entering Gaussian System, Link 0=g94 Input=path2_25.com Output=path2_25.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-9186.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 9188. 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 1-Mar-1998 *************************************** %chk=/itchy-tmp/path2_25 %mem=16000000 %rwf=/itchy-tmp/path2_25 %d2e=/itchy-tmp/path2_25 %int=/itchy-tmp/path2_25 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 clcxo 177.0954 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 Constants: CCl 2.5 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 ! ! clcxo 177.0954 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 2.5 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 2.500000( 6) 6 91.621( 12) 2 177.095( 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 0.070698 -0.126632 -2.495790 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 2.500000 3.949553 2.297584 2.298376 2.476705 8 H 1.944442 0.958100 2.333521 2.334315 2.822233 6 7 8 6 X 0.000000 7 Cl 2.718712 0.000000 8 H 2.381410 4.278911 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=176.6743 H3-C1-Cl7= 66.6644 H4-C1-Cl7= 66.7059 H5-C1-Cl7= 76.2065 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 0.865384 0.079340 0.000167 2 8 2.316247 0.053097 -0.000140 3 1 0.453322 -0.401493 -0.884687 4 1 0.453768 -0.399136 0.886626 5 1 0.564725 1.122162 -0.001180 6 17 -1.632620 -0.020529 -0.000039 7 1 2.560441 -0.873362 0.000022 ---------------------------------------------------------- Rotational constants (GHZ): 124.7300266 2.5720932 2.5604995 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 93.3052004963 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.863D-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) = -574.615639645 A.U. after 13 cycles Convg = 0.2547D-08 -V/T = 1.9997 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= 37513397 words. Actual scratch disk usage= 37046929 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 = 0.2015219567D-01 E2= -0.7180547612D-01 alpha-beta T2 = 0.1185652878D+00 E2= -0.4597842492D+00 beta-beta T2 = 0.2015219567D-01 E2= -0.7180547612D-01 ANorm= 0.1076508095D+01 E2 = -0.6033952014D+00 EUMP2 = -0.57521903484679D+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= 4.33D-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 -0.000100173 0.000069839 0.021753783 2 8 -0.000536059 0.000977108 0.010889125 3 1 -0.001113445 -0.000050016 0.007938039 4 1 0.000667847 0.000957248 0.007942871 5 1 0.000296029 -0.000542840 0.005176930 6 17 0.000784926 -0.001401159 -0.053730742 7 1 0.000000875 -0.000010181 0.000029994 ------------------------------------------------------------------- Cartesian Forces: Max 0.053730742 RMS 0.013162934 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.010919( 1) 3 H 1 -0.003975( 2) 2 -0.014313( 8) 4 H 1 -0.004025( 3) 2 -0.014284( 9) 3 -0.000098( 14) 0 5 H 1 -0.002115( 4) 2 -0.009774( 10) 3 -0.000004( 15) 0 X 1 0.000000( 5) 2 -0.003476( 11) 3 -0.000001( 16) 0 6 Cl 1 0.053733( 6) 6 -0.003472( 12) 2 0.006249( 17) 0 7 H 2 0.000017( 7) 1 0.000048( 13) 3 -0.000007( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.053733422 RMS 0.014162926 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.50531 -20.39695 -11.08662 -10.23289 -7.69984 Alpha occ. eigenvalues -- -7.69951 -7.69950 -1.19212 -0.78585 -0.72125 Alpha occ. eigenvalues -- -0.52234 -0.44600 -0.42273 -0.34372 -0.29281 Alpha occ. eigenvalues -- -0.16303 -0.16087 -0.15373 Alpha virt. eigenvalues -- 0.19547 0.23916 0.24425 0.24473 0.29464 Alpha virt. eigenvalues -- 0.30560 0.30740 0.38759 0.40105 0.43180 Alpha virt. eigenvalues -- 0.44754 0.45385 0.46475 0.47241 0.48575 Alpha virt. eigenvalues -- 0.54823 0.62888 0.70146 0.72336 0.80627 Alpha virt. eigenvalues -- 0.84376 0.84437 0.86192 0.98532 0.98595 Alpha virt. eigenvalues -- 1.03492 1.06380 1.20974 1.35200 1.39552 Alpha virt. eigenvalues -- 1.42581 1.45830 1.45913 1.46405 1.46430 Alpha virt. eigenvalues -- 1.48262 1.56150 1.60538 1.73219 1.77075 Alpha virt. eigenvalues -- 1.85290 1.89971 1.95745 1.98555 1.99108 Alpha virt. eigenvalues -- 2.14756 2.17980 2.27387 2.49501 2.56252 Alpha virt. eigenvalues -- 2.60406 2.68248 2.85482 2.87627 2.91284 Alpha virt. eigenvalues -- 2.93842 3.00751 3.01040 3.03163 3.05305 Alpha virt. eigenvalues -- 3.20325 3.46952 3.51049 3.62994 3.72985 Alpha virt. eigenvalues -- 3.83435 4.32629 4.37303 4.46180 4.59659 Alpha virt. eigenvalues -- 5.72023 6.08637 6.33655 10.65910 25.25740 Alpha virt. eigenvalues -- 26.98064 26.98411 27.22358 51.76133 219.51070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958950 0.013654 0.474616 0.474511 0.458445 -0.087537 2 O 0.013654 8.349126 -0.059733 -0.059718 -0.074914 0.056103 3 H 0.474616 -0.059733 0.590373 -0.031951 -0.021551 -0.083929 4 H 0.474511 -0.059718 -0.031951 0.590419 -0.021577 -0.083805 5 H 0.458445 -0.074914 -0.021551 -0.021577 0.566417 -0.058625 6 Cl -0.087537 0.056103 -0.083929 -0.083805 -0.058625 18.144492 7 H -0.015285 0.256930 -0.007679 -0.007680 0.012255 -0.000744 7 1 C -0.015285 2 O 0.256930 3 H -0.007679 4 H -0.007680 5 H 0.012255 6 Cl -0.000744 7 H 0.536644 Total atomic charges: 1 1 C -0.277355 2 O -0.481449 3 H 0.139853 4 H 0.139800 5 H 0.139549 6 Cl -0.885956 7 H 0.225558 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.141847 2 O -0.255891 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.885956 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 454.6620 Charge= -1.0000 electrons Dipole moment (Debye): X= 5.3686 Y= -1.4267 Z= 0.0006 Tot= 5.5549 Quadrupole moment (Debye-Ang): XX= -52.8729 YY= -28.5975 ZZ= -30.5769 XY= -4.7084 XZ= 0.0012 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 24.6104 YYY= -0.9766 ZZZ= 0.0027 XYY= 10.7725 XXY= -12.3127 XXZ= 0.0039 XZZ= 5.5909 YZZ= -0.8011 YYZ= -0.0027 XYZ= -0.0005 Hexadecapole moment (Debye-Ang**3): XXXX= -642.5513 YYYY= -45.1257 ZZZZ= -45.2815 XXXY= -36.4508 XXXZ= 0.0063 YYYX= -6.0531 YYYZ= -0.0007 ZZZX= 0.0000 ZZZY= 0.0002 XXYY= -91.7089 XXZZ= -104.2958 YYZZ= -15.5162 XXYZ= -0.0006 YYXZ= -0.0009 ZZXY= -1.2059 N-N= 9.330520049632D+01 E-N=-1.561606545643D+03 KE= 5.748149713816D+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 clcxo clcx 2.67420 hoc 0.00000 0.16000 hcoh1 -0.03122 0.00000 0.25753 hcoh2 0.03892 0.00000 -0.10931 0.26999 clcxo 1.18043 0.00000 0.03387 0.02145 1.21253 hoch -0.15295 0.00000 0.01016 0.01016 -0.08521 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 0.15957 0.00000 -0.06793 0.06113 0.00579 hco2 -0.09058 0.00000 -0.01281 -0.06113 -0.13144 hco3 -0.07708 0.00000 0.06706 0.00005 0.14029 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 hoch ch1 ch2 ch3 ho hoch 0.04063 ch1 0.00000 0.35033 ch2 0.00000 0.00000 0.35021 ch3 0.00000 0.00000 0.00000 0.35361 ho 0.00000 0.00000 0.00000 0.00000 0.55884 hco1 0.00000 0.00000 0.00000 0.00000 0.00000 hco2 0.00000 0.00000 0.00000 0.00000 0.00000 hco3 0.00000 0.00000 0.00000 0.00000 0.00000 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 hco1 hco2 hco3 CO CCl hco1 0.40625 hco2 0.05124 0.40624 hco3 0.03954 0.03953 0.40538 CO 0.00000 0.00000 0.00000 0.38101 CCl 0.00000 0.00000 0.00000 0.00000 0.05280 Eigenvalues --- 0.02907 0.13326 0.16000 0.23654 0.29090 Eigenvalues --- 0.35021 0.35033 0.35361 0.38101 0.44191 Eigenvalues --- 0.49406 0.55884 0.69160 3.355421000.00000 RFO step: Lambda=-1.52213804D-03. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.59908 -0.00347 0.00000 -0.00602 -0.00602 1.59306 hoc 1.84660 0.00005 0.00000 0.00029 0.00029 1.84689 hcoh1 2.13606 -0.00010 0.00000 -0.00673 -0.00673 2.12933 hcoh2 -2.07357 0.00000 0.00000 -0.00279 -0.00279 -2.07636 clcxo 3.09090 0.00625 0.00000 0.01117 0.01117 3.10207 hoch -1.06690 -0.00001 0.00000 0.00287 0.00287 -1.06403 ch1 2.05621 -0.00398 0.00000 -0.01130 -0.01130 2.04491 ch2 2.05640 -0.00403 0.00000 -0.01144 -0.01144 2.04496 ch3 2.05092 -0.00211 0.00000 -0.00595 -0.00595 2.04496 ho 1.81055 0.00002 0.00000 0.00003 0.00003 1.81058 hco1 1.95031 -0.01431 0.00000 -0.02794 -0.02794 1.92237 hco2 1.95025 -0.01428 0.00000 -0.02770 -0.02770 1.92255 hco3 1.86958 -0.00977 0.00000 -0.02250 -0.02250 1.84709 CO 2.74218 0.01092 0.00000 0.02854 0.02854 2.77073 CCl 4.72431 0.05373 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.014313 0.000450 NO RMS Force 0.007128 0.000300 NO Maximum Displacement 0.028544 0.001800 NO RMS Displacement 0.015024 0.001200 NO Predicted change in Energy=-7.584923D-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 1.466205( 1) 3 3 H 1 1.082122( 2) 2 110.144( 8) 4 4 H 1 1.082144( 3) 2 110.154( 9) 3 122.001( 14) 0 5 5 H 1 1.082149( 4) 2 105.830( 10) 3 -118.967( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.500000( 6) 6 91.276( 12) 2 177.736( 17) 0 8 7 H 2 0.958116( 7) 1 105.819( 13) 3 -60.965( 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 1.466205 3 1 1.015930 0.000000 -0.372659 4 1 -0.538358 -0.861506 -0.372845 5 1 -0.504211 0.910866 -0.295197 6 -1 -1.000000 0.000000 0.000000 7 17 0.055652 -0.098754 -2.497429 8 1 0.447411 -0.805973 1.727390 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.466205 0.000000 3 H 1.082122 2.100841 0.000000 4 H 1.082144 2.100982 1.777077 0.000000 5 H 1.082149 2.046079 1.773839 1.774401 0.000000 6 X 1.000000 1.774755 2.050084 1.046097 1.078251 7 Cl 2.500000 3.965254 2.333781 2.334202 2.486484 8 H 1.957970 0.958116 2.320131 2.320735 2.818506 6 7 8 6 X 0.000000 7 Cl 2.713172 0.000000 8 H 2.393422 4.301480 0.000000 Interatomic angles: O2-C1-H3=110.1438 O2-C1-H4=110.1539 H3-C1-H4=110.39 O2-C1-H5=105.8302 H3-C1-H5=110.0898 H4-C1-H5=110.14 O2-C1-X6= 90. H3-C1-X6=159.8562 H4-C1-X6= 60.1658 H5-C1-X6= 62.2293 O2-C1-Cl7=177.4012 H3-C1-Cl7= 68.5972 H4-C1-Cl7= 68.6194 H5-C1-Cl7= 76.7685 X6-C1-Cl7= 91.2756 C1-O2-H8=105.8192 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 0.858966 0.072087 0.000236 2 8 2.325112 0.058928 -0.000061 3 1 0.481721 -0.417218 -0.888164 4 1 0.481898 -0.416900 0.888913 5 1 0.573125 1.115801 -0.000470 6 17 -1.639379 -0.018848 -0.000039 7 1 2.578013 -0.865208 -0.000542 ---------------------------------------------------------- Rotational constants (GHZ): 124.6303148 2.5532707 2.5420677 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 92.9617189577 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.810D-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) = -574.617102026 A.U. after 10 cycles Convg = 0.3388D-08 -V/T = 1.9997 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= 37513397 words. Actual scratch disk usage= 37047015 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 = 0.2014454286D-01 E2= -0.7169715703D-01 alpha-beta T2 = 0.1186314059D+00 E2= -0.4597015673D+00 beta-beta T2 = 0.2014454286D-01 E2= -0.7169715703D-01 ANorm= 0.1076531696D+01 E2 = -0.6030958814D+00 EUMP2 = -0.57522019790725D+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= 2.52D-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 -0.000086417 0.000273395 0.034073266 2 8 -0.000778779 0.001373616 0.007248401 3 1 0.000974220 0.000273785 0.003593693 4 1 -0.000776043 -0.000635521 0.003593418 5 1 0.000022526 -0.000140355 0.002387482 6 17 0.000538281 -0.000948329 -0.050735038 7 1 0.000106213 -0.000196591 -0.000161223 ------------------------------------------------------------------- Cartesian Forces: Max 0.050735038 RMS 0.013496012 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.007087( 1) 3 H 1 -0.000323( 2) 2 -0.007585( 8) 4 H 1 -0.000346( 3) 2 -0.007568( 9) 3 0.000617( 14) 0 5 H 1 -0.000780( 4) 2 -0.004623( 10) 3 -0.000095( 15) 0 X 1 0.000000( 5) 2 -0.002795( 11) 3 -0.000001( 16) 0 6 Cl 1 0.050732( 6) 6 -0.002793( 12) 2 0.004992( 17) 0 7 H 2 0.000171( 7) 1 -0.000391( 13) 3 -0.000004( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.050732300 RMS 0.012476906 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= 1.53D+00 RLast= 5.82D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 2.66925 hoc -0.00023 0.16003 hcoh1 -0.03342 -0.00042 0.25878 hcoh2 0.03769 -0.00016 -0.10914 0.26991 clcxo 1.18945 0.00043 0.03778 0.02365 1.19611 hoch -0.15178 0.00017 0.00988 0.01019 -0.08731 ch1 -0.00492 -0.00064 0.00074 -0.00028 0.00881 ch2 -0.00500 -0.00065 0.00073 -0.00029 0.00895 ch3 -0.00313 -0.00031 -0.00021 -0.00040 0.00565 ho 0.00016 -0.00001 0.00017 0.00007 -0.00030 hco1 0.14137 -0.00129 -0.07284 0.05764 0.03877 hco2 -0.10866 -0.00127 -0.01773 -0.06460 -0.09867 hco3 -0.09041 -0.00110 0.06458 -0.00215 0.16440 CO 0.01800 0.00134 0.00436 0.00329 -0.03260 CCl -0.00267 0.00013 -0.00298 -0.00124 0.00495 hoch ch1 ch2 ch3 ho hoch 0.04064 ch1 0.00011 0.34931 ch2 0.00012 -0.00107 0.34910 ch3 0.00032 -0.00156 -0.00159 0.35226 ho -0.00007 0.00029 0.00029 0.00015 0.55884 hco1 0.00316 -0.01385 -0.01410 -0.00981 0.00074 hco2 0.00315 -0.01381 -0.01406 -0.00977 0.00073 hco3 0.00191 -0.00867 -0.00885 -0.00660 0.00059 CO -0.00294 0.01304 0.01329 0.00944 -0.00075 CCl 0.00127 -0.00501 -0.00507 -0.00264 0.00001 hco1 hco2 hco3 CO CCl hco1 0.34399 hco2 -0.01067 0.34467 hco3 -0.00446 -0.00424 0.37489 CO 0.06086 0.06054 0.04274 0.32163 CCl -0.01238 -0.01228 -0.00997 0.01265 0.05280 Eigenvalues --- 0.02867 0.13009 0.15992 0.20312 0.23986 Eigenvalues --- 0.29695 0.35027 0.35319 0.35751 0.42521 Eigenvalues --- 0.44630 0.55885 0.68406 3.355421000.00000 RFO step: Lambda=-1.53398969D-04. Quartic linear search produced a step of 1.18479. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.59306 -0.00279 -0.00713 -0.00413 -0.01126 1.58180 hoc 1.84689 -0.00039 0.00035 -0.00566 -0.00531 1.84158 hcoh1 2.12933 0.00062 -0.00797 0.00488 -0.00310 2.12623 hcoh2 -2.07636 -0.00009 -0.00331 0.00084 -0.00247 -2.07883 clcxo 3.10207 0.00499 0.01324 0.00739 0.02063 3.12270 hoch -1.06403 0.00000 0.00340 0.00033 0.00372 -1.06031 ch1 2.04491 -0.00032 -0.01339 0.01059 -0.00280 2.04212 ch2 2.04496 -0.00035 -0.01356 0.01061 -0.00295 2.04200 ch3 2.04496 -0.00078 -0.00706 0.00181 -0.00524 2.03972 ho 1.81058 0.00017 0.00004 0.00064 0.00067 1.81125 hco1 1.92237 -0.00759 -0.03311 0.00133 -0.03178 1.89060 hco2 1.92255 -0.00757 -0.03282 0.00084 -0.03198 1.89057 hco3 1.84709 -0.00462 -0.02665 -0.00224 -0.02889 1.81819 CO 2.77073 0.00709 0.03382 0.00877 0.04259 2.81332 CCl 4.72431 0.05073 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.007585 0.000450 NO RMS Force 0.003969 0.000300 NO Maximum Displacement 0.042591 0.001800 NO RMS Displacement 0.018861 0.001200 NO Predicted change in Energy=-5.773562D-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 1.488743( 1) 3 3 H 1 1.080641( 2) 2 108.323( 8) 4 4 H 1 1.080581( 3) 2 108.322( 9) 3 121.824( 14) 0 5 5 H 1 1.079375( 4) 2 104.175( 10) 3 -119.108( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.500000( 6) 6 90.630( 12) 2 178.918( 17) 0 8 7 H 2 0.958472( 7) 1 105.515( 13) 3 -60.751( 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 1.488743 3 1 1.025851 0.000000 -0.339728 4 1 -0.540917 -0.871597 -0.339680 5 1 -0.509088 0.914339 -0.264320 6 -1 -1.000000 0.000000 0.000000 7 17 0.027508 -0.047217 -2.499403 8 1 0.451248 -0.805800 1.745122 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.488743 0.000000 3 H 1.080641 2.096587 0.000000 4 H 1.080581 2.096522 1.792887 0.000000 5 H 1.079375 2.041670 1.788222 1.787809 0.000000 6 X 1.000000 1.793420 2.054139 1.042027 1.070922 7 Cl 2.500000 3.988520 2.379729 2.380570 2.491610 8 H 1.974434 0.958472 2.307831 2.309788 2.814068 6 7 8 6 X 0.000000 7 Cl 2.702779 0.000000 8 H 2.408503 4.332551 0.000000 Interatomic angles: O2-C1-H3=108.3232 O2-C1-H4=108.3215 H3-C1-H4=112.1094 O2-C1-H5=104.1749 H3-C1-H5=111.762 H4-C1-H5=111.7276 O2-C1-X6= 90. H3-C1-X6=161.6768 H4-C1-X6= 59.9616 H5-C1-X6= 61.8585 O2-C1-Cl7=178.7475 H3-C1-Cl7= 71.0498 H4-C1-Cl7= 71.095 H5-C1-Cl7= 77.0774 X6-C1-Cl7= 90.6304 C1-O2-H8=105.5148 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 0.850395 0.058036 0.000172 2 8 2.339095 0.069435 -0.000224 3 1 0.514283 -0.446609 -0.894337 4 1 0.514757 -0.439903 0.898538 5 1 0.578069 1.102487 -0.003286 6 17 -1.648516 -0.015738 -0.000042 7 1 2.602537 -0.852122 0.000556 ---------------------------------------------------------- Rotational constants (GHZ): 124.1502791 2.5261024 2.5156518 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 92.4304556264 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.743D-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) = -574.617586681 A.U. after 10 cycles Convg = 0.5039D-08 -V/T = 1.9997 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= 37513397 words. Actual scratch disk usage= 37047002 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 = 0.2018835675D-01 E2= -0.7161910628D-01 alpha-beta T2 = 0.1190722269D+00 E2= -0.4599542527D+00 beta-beta T2 = 0.2018835675D-01 E2= -0.7161910628D-01 ANorm= 0.1076777108D+01 E2 = -0.6031924653D+00 EUMP2 = -0.57522077914615D+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= 3.03D-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 0.000525157 -0.000952357 0.046318056 2 8 -0.000553384 0.001009915 0.001285596 3 1 0.000206850 0.000393335 0.000070174 4 1 -0.000442250 -0.000046177 0.000049529 5 1 0.000024182 0.000022209 -0.000549845 6 17 0.000154449 -0.000253156 -0.047137009 7 1 0.000084996 -0.000173769 -0.000036501 ------------------------------------------------------------------- Cartesian Forces: Max 0.047137009 RMS 0.014429227 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.001249( 1) 3 H 1 0.000174( 2) 2 -0.000269( 8) 4 H 1 0.000243( 3) 2 -0.000271( 9) 3 0.000681( 14) 0 5 H 1 0.000142( 4) 2 0.001084( 10) 3 0.000063( 15) 0 X 1 0.000000( 5) 2 -0.001721( 11) 3 -0.000001( 16) 0 6 Cl 1 0.047132( 6) 6 -0.001720( 12) 2 0.003010( 17) 0 7 H 2 0.000176( 7) 1 -0.000157( 13) 3 -0.000019( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.047132228 RMS 0.011155326 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 1 2 3 Trust test= 1.01D+00 RLast= 7.30D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 2.66265 hoc -0.00204 0.15963 hcoh1 -0.03205 0.00036 0.26122 hcoh2 0.03740 -0.00010 -0.10814 0.27022 clcxo 1.20125 0.00363 0.03512 0.02409 1.17505 hoch -0.15124 0.00014 0.00860 0.00981 -0.08819 ch1 -0.00446 -0.00016 0.00333 0.00066 0.00778 ch2 -0.00449 -0.00014 0.00340 0.00068 0.00784 ch3 -0.00423 -0.00035 0.00168 0.00013 0.00748 ho 0.00069 0.00016 0.00018 0.00014 -0.00125 hco1 0.12996 -0.00340 -0.06455 0.05919 0.05869 hco2 -0.12013 -0.00341 -0.00943 -0.06306 -0.07863 hco3 -0.09744 -0.00181 0.07317 0.00002 0.17638 CO 0.03270 0.00415 -0.00592 0.00143 -0.05828 CCl -0.00528 -0.00080 -0.00420 -0.00196 0.00975 hoch ch1 ch2 ch3 ho hoch 0.04110 ch1 -0.00106 0.35196 ch2 -0.00110 0.00166 0.35192 ch3 -0.00031 0.00014 0.00017 0.35310 ho -0.00017 0.00037 0.00038 0.00032 0.55880 hco1 0.00151 -0.00741 -0.00738 -0.00809 0.00192 hco2 0.00152 -0.00738 -0.00735 -0.00806 0.00192 hco3 -0.00061 -0.00139 -0.00126 -0.00338 0.00148 CO -0.00102 0.00510 0.00499 0.00744 -0.00226 CCl 0.00222 -0.00661 -0.00672 -0.00416 0.00014 hco1 hco2 hco3 CO CCl hco1 0.33714 hco2 -0.01764 0.33759 hco3 -0.00088 -0.00074 0.38652 CO 0.07028 0.07010 0.03900 0.30857 CCl -0.02083 -0.02074 -0.01737 0.02310 0.05280 Eigenvalues --- 0.02971 0.13419 0.15591 0.17351 0.24068 Eigenvalues --- 0.29673 0.35027 0.35307 0.35579 0.42489 Eigenvalues --- 0.44653 0.55885 0.67990 3.355421000.00000 RFO step: Lambda=-2.73686159D-05. Quartic linear search produced a step of 0.13108. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.58180 -0.00172 -0.00148 -0.00303 -0.00451 1.57729 hoc 1.84158 -0.00016 -0.00070 -0.00094 -0.00164 1.83994 hcoh1 2.12623 0.00068 -0.00041 0.00254 0.00213 2.12836 hcoh2 -2.07883 0.00006 -0.00032 0.00131 0.00099 -2.07785 clcxo 3.12270 0.00301 0.00270 0.00527 0.00798 3.13068 hoch -1.06031 -0.00002 0.00049 -0.00114 -0.00065 -1.06096 ch1 2.04212 0.00017 -0.00037 0.00055 0.00018 2.04230 ch2 2.04200 0.00024 -0.00039 0.00077 0.00039 2.04239 ch3 2.03972 0.00014 -0.00069 0.00063 -0.00006 2.03966 ho 1.81125 0.00018 0.00009 0.00032 0.00041 1.81166 hco1 1.89060 -0.00027 -0.00417 0.00218 -0.00198 1.88861 hco2 1.89057 -0.00027 -0.00419 0.00213 -0.00207 1.88850 hco3 1.81819 0.00108 -0.00379 0.00081 -0.00298 1.81522 CO 2.81332 0.00125 0.00558 0.00198 0.00756 2.82088 CCl 4.72431 0.04713 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.003010 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.007979 0.001800 NO RMS Displacement 0.003339 0.001200 NO Predicted change in Energy=-2.177716D-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 1.492746( 1) 3 3 H 1 1.080736( 2) 2 108.210( 8) 4 4 H 1 1.080786( 3) 2 108.203( 9) 3 121.946( 14) 0 5 5 H 1 1.079344( 4) 2 104.004( 10) 3 -119.052( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.500000( 6) 6 90.372( 12) 2 179.375( 17) 0 8 7 H 2 0.958689( 7) 1 105.421( 13) 3 -60.788( 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 1.492746 3 1 1.026613 0.000000 -0.337722 4 1 -0.543248 -0.871201 -0.337624 5 1 -0.508551 0.915497 -0.261197 6 -1 -1.000000 0.000000 0.000000 7 17 0.016236 -0.027275 -2.499798 8 1 0.451033 -0.806641 1.747669 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.492746 0.000000 3 H 1.080736 2.098702 0.000000 4 H 1.080786 2.098658 1.795398 0.000000 5 H 1.079344 2.042811 1.789056 1.788669 0.000000 6 X 1.000000 1.796745 2.054560 1.040002 1.071392 7 Cl 2.500000 3.992671 2.386667 2.387516 2.485068 8 H 1.976979 0.958689 2.308856 2.311105 2.814623 6 7 8 6 X 0.000000 7 Cl 2.698606 0.000000 8 H 2.410500 4.340212 0.000000 Interatomic angles: O2-C1-H3=108.2095 O2-C1-H4=108.2031 H3-C1-H4=112.3244 O2-C1-H5=104.0044 H3-C1-H5=111.8359 H4-C1-H5=111.7953 O2-C1-X6= 90. H3-C1-X6=161.7905 H4-C1-X6= 59.8251 H5-C1-X6= 61.8899 O2-C1-Cl7=179.2725 H3-C1-Cl7= 71.4195 H4-C1-Cl7= 71.4645 H5-C1-Cl7= 76.7228 X6-C1-Cl7= 90.3721 C1-O2-H8=105.4209 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 0.849161 0.052321 0.000157 2 8 2.341760 0.073334 -0.000221 3 1 0.518310 -0.454208 -0.895364 4 1 0.518759 -0.446860 0.900019 5 1 0.573247 1.095796 -0.003629 6 17 -1.649943 -0.014598 -0.000043 7 1 2.609667 -0.847160 0.000534 ---------------------------------------------------------- Rotational constants (GHZ): 124.3363940 2.5212893 2.5110677 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 92.3397868846 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.733D-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) = -574.617530332 A.U. after 9 cycles Convg = 0.2705D-08 -V/T = 1.9997 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= 37513397 words. Actual scratch disk usage= 37047002 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 = 0.2020341032D-01 E2= -0.7161864636D-01 alpha-beta T2 = 0.1191850648D+00 E2= -0.4600419756D+00 beta-beta T2 = 0.2020341032D-01 E2= -0.7161864636D-01 ANorm= 0.1076843482D+01 E2 = -0.6032792683D+00 EUMP2 = -0.57522080960037D+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= 2.35D-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 0.000318723 -0.000741099 0.047612025 2 8 -0.000325571 0.000620176 -0.000202774 3 1 0.000071555 0.000260277 -0.000064968 4 1 -0.000214278 0.000058604 -0.000064803 5 1 0.000107722 -0.000120267 -0.000543945 6 17 0.000027762 -0.000026884 -0.046742339 7 1 0.000014088 -0.000050807 0.000006805 ------------------------------------------------------------------- Cartesian Forces: Max 0.047612025 RMS 0.014562494 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000196( 1) 3 H 1 0.000088( 2) 2 0.000080( 8) 4 H 1 0.000081( 3) 2 0.000085( 9) 3 0.000413( 14) 0 5 H 1 -0.000021( 4) 2 0.001154( 10) 3 0.000071( 15) 0 X 1 0.000000( 5) 2 -0.001303( 11) 3 -0.000001( 16) 0 6 Cl 1 0.046739( 6) 6 -0.001303( 12) 2 0.002282( 17) 0 7 H 2 0.000051( 7) 1 -0.000013( 13) 3 -0.000022( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.046739045 RMS 0.011042142 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 1 2 3 4 Trust test= 1.40D+00 RLast= 1.29D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 2.62485 hoc -0.00916 0.15951 hcoh1 -0.01789 0.00289 0.25661 hcoh2 0.04187 0.00035 -0.10952 0.26989 clcxo 1.26788 0.01610 0.01012 0.01623 1.05764 hoch -0.15363 -0.00007 0.00917 0.00993 -0.08397 ch1 -0.00243 0.00059 0.00320 0.00058 0.00414 ch2 -0.00177 0.00060 0.00306 0.00058 0.00297 ch3 -0.00525 -0.00031 0.00242 0.00032 0.00923 ho 0.00318 0.00048 -0.00069 -0.00009 -0.00563 hco1 0.11862 -0.00297 -0.05945 0.05998 0.07843 hco2 -0.13174 -0.00295 -0.00425 -0.06226 -0.05843 hco3 -0.09573 0.00459 0.07306 -0.00174 0.17285 CO 0.06499 0.00329 -0.01842 -0.00049 -0.11462 CCl -0.00533 -0.00080 -0.00468 -0.00221 0.00987 hoch ch1 ch2 ch3 ho hoch 0.04111 ch1 -0.00117 0.35260 ch2 -0.00121 0.00225 0.35246 ch3 -0.00050 0.00064 0.00068 0.35333 ho -0.00006 0.00022 0.00020 0.00038 0.55866 hco1 0.00090 -0.00463 -0.00467 -0.00731 0.00244 hco2 0.00090 -0.00457 -0.00462 -0.00728 0.00244 hco3 0.00018 0.00171 0.00112 -0.00153 0.00071 CO 0.00011 -0.00018 -0.00008 0.00635 -0.00362 CCl 0.00248 -0.00698 -0.00712 -0.00447 0.00012 hco1 hco2 hco3 CO CCl hco1 0.33990 hco2 -0.01482 0.34046 hco3 0.01401 0.01450 0.41865 CO 0.06396 0.06363 0.00099 0.32247 CCl -0.02235 -0.02225 -0.01856 0.02442 0.05280 Eigenvalues --- 0.02961 0.10336 0.13982 0.16314 0.24272 Eigenvalues --- 0.29863 0.35027 0.35323 0.35584 0.42450 Eigenvalues --- 0.44464 0.55869 0.62826 3.355421000.00000 RFO step: Lambda=-1.56833040D-05. Quartic linear search produced a step of 0.95000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.57729 -0.00130 -0.00428 -0.00130 -0.00558 1.57171 hoc 1.83994 -0.00001 -0.00156 0.00059 -0.00097 1.83897 hcoh1 2.12836 0.00041 0.00203 0.00054 0.00257 2.13093 hcoh2 -2.07785 0.00007 0.00094 0.00068 0.00161 -2.07623 clcxo 3.13068 0.00228 0.00758 0.00216 0.00974 3.14043 hoch -1.06096 -0.00002 -0.00062 -0.00144 -0.00206 -1.06302 ch1 2.04230 0.00009 0.00017 0.00002 0.00019 2.04249 ch2 2.04239 0.00008 0.00037 -0.00019 0.00017 2.04256 ch3 2.03966 -0.00002 -0.00006 -0.00041 -0.00046 2.03920 ho 1.81166 0.00005 0.00039 -0.00014 0.00025 1.81191 hco1 1.88861 0.00008 -0.00188 0.00203 0.00014 1.88876 hco2 1.88850 0.00009 -0.00196 0.00212 0.00015 1.88865 hco3 1.81522 0.00115 -0.00283 0.00149 -0.00134 1.81388 CO 2.82088 -0.00020 0.00719 -0.00459 0.00260 2.82348 CCl 4.72431 0.04674 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.002282 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.009743 0.001800 NO RMS Displacement 0.003156 0.001200 NO Predicted change in Energy=-1.739897D-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 1.494120( 1) 3 3 H 1 1.080837( 2) 2 108.218( 8) 4 4 H 1 1.080879( 3) 2 108.212( 9) 3 122.093( 14) 0 5 5 H 1 1.079100( 4) 2 103.928( 10) 3 -118.959( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.500000( 6) 6 90.052( 12) 2 179.933( 17) 0 8 7 H 2 0.958821( 7) 1 105.365( 13) 3 -60.906( 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 1.494120 3 1 1.026660 0.000000 -0.337901 4 1 -0.545503 -0.869833 -0.337809 5 1 -0.507127 0.916415 -0.259734 6 -1 -1.000000 0.000000 0.000000 7 17 0.002277 -0.002919 -2.499997 8 1 0.449552 -0.807894 1.748183 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.494120 0.000000 3 H 1.080837 2.100079 0.000000 4 H 1.080879 2.100035 1.796749 0.000000 5 H 1.079100 2.042792 1.788416 1.788366 0.000000 6 X 1.000000 1.797886 2.054636 1.037927 1.072475 7 Cl 2.500000 3.994119 2.392495 2.393044 2.474560 8 H 1.977608 0.958821 2.310301 2.311998 2.814287 6 7 8 6 X 0.000000 7 Cl 2.693428 0.000000 8 H 2.410402 4.346847 0.000000 Interatomic angles: O2-C1-H3=108.2177 O2-C1-H4=108.2119 H3-C1-H4=112.4378 O2-C1-H5=103.9276 H3-C1-H5=111.7865 H4-C1-H5=111.7785 O2-C1-X6= 90. H3-C1-X6=161.7823 H4-C1-X6= 59.6896 H5-C1-X6= 61.9687 O2-C1-Cl7=179.9152 H3-C1-Cl7= 71.7301 H4-C1-Cl7= 71.7592 H5-C1-Cl7= 76.1562 X6-C1-Cl7= 90.0522 C1-O2-H8=105.3654 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 0.848761 0.045295 0.000128 2 8 2.342521 0.078065 -0.000119 3 1 0.521748 -0.461475 -0.896787 4 1 0.522028 -0.456556 0.899955 5 1 0.566117 1.086718 -0.002605 6 17 -1.650555 -0.013193 -0.000029 7 1 2.616801 -0.840689 0.000120 ---------------------------------------------------------- Rotational constants (GHZ): 124.6984514 2.5193111 2.5093135 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 92.3080590190 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.725D-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) = -574.617515338 A.U. after 9 cycles Convg = 0.3480D-08 -V/T = 1.9997 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= 37513397 words. Actual scratch disk usage= 37047002 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 = 0.2020930517D-01 E2= -0.7161982681D-01 alpha-beta T2 = 0.1192266062D+00 E2= -0.4600766148D+00 beta-beta T2 = 0.2020930517D-01 E2= -0.7161982681D-01 ANorm= 0.1076868245D+01 E2 = -0.6033162684D+00 EUMP2 = -0.57522083160619D+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= 2.77D-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 0.000203500 -0.000455433 0.047959248 2 8 -0.000091089 0.000194416 -0.000845010 3 1 0.000070439 0.000094939 -0.000084004 4 1 -0.000094673 -0.000000191 -0.000087610 5 1 0.000064949 -0.000104820 -0.000437958 6 17 -0.000125633 0.000241813 -0.046601871 7 1 -0.000027493 0.000029277 0.000097205 ------------------------------------------------------------------- Cartesian Forces: Max 0.047959248 RMS 0.014594785 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000748( 1) 3 H 1 0.000093( 2) 2 0.000118( 8) 4 H 1 0.000075( 3) 2 0.000138( 9) 3 0.000155( 14) 0 5 H 1 -0.000014( 4) 2 0.000927( 10) 3 0.000012( 15) 0 X 1 0.000000( 5) 2 -0.000794( 11) 3 0.000000( 16) 0 6 Cl 1 0.046601( 6) 6 -0.000794( 12) 2 0.001399( 17) 0 7 H 2 -0.000012( 7) 1 0.000189( 13) 3 -0.000017( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.046601423 RMS 0.010996057 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 1 2 3 4 5 Trust test= 1.26D+00 RLast= 1.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 2.57817 hoc -0.00685 0.16263 hcoh1 -0.00236 0.00032 0.25257 hcoh2 0.04743 -0.00194 -0.10998 0.27073 clcxo 1.34961 0.01208 -0.01709 0.00647 0.91452 hoch -0.16016 0.00260 0.00959 0.00889 -0.07249 ch1 0.00206 0.00090 0.00150 -0.00008 -0.00371 ch2 0.00215 0.00070 0.00167 0.00014 -0.00388 ch3 -0.00637 0.00017 0.00250 0.00027 0.01121 ho 0.00406 0.00000 -0.00078 0.00006 -0.00718 hco1 0.12662 -0.00101 -0.06343 0.05814 0.06446 hco2 -0.12318 -0.00084 -0.00850 -0.06428 -0.07338 hco3 -0.06052 0.01566 0.05308 -0.01405 0.11141 CO 0.04646 -0.00886 -0.00494 0.00938 -0.08231 CCl -0.00412 -0.00055 -0.00544 -0.00265 0.00778 hoch ch1 ch2 ch3 ho hoch 0.04240 ch1 -0.00049 0.35235 ch2 -0.00079 0.00201 0.35222 ch3 -0.00053 0.00077 0.00075 0.35324 ho -0.00025 0.00003 0.00005 0.00032 0.55870 hco1 0.00262 -0.00501 -0.00518 -0.00722 0.00183 hco2 0.00282 -0.00496 -0.00515 -0.00715 0.00181 hco3 0.01421 -0.00040 -0.00164 0.00001 -0.00184 CO -0.01105 -0.00060 0.00032 0.00458 -0.00138 CCl 0.00300 -0.00719 -0.00734 -0.00451 0.00005 hco1 hco2 hco3 CO CCl hco1 0.33890 hco2 -0.01574 0.33963 hco3 0.01285 0.01369 0.43676 CO 0.05896 0.05807 -0.03289 0.36681 CCl -0.02292 -0.02281 -0.01867 0.02418 0.05280 Eigenvalues --- 0.02830 0.07873 0.14197 0.16202 0.24189 Eigenvalues --- 0.29390 0.35028 0.35312 0.35587 0.42268 Eigenvalues --- 0.43600 0.53965 0.55982 3.355421000.00000 RFO step: Lambda=-7.88305658D-06. Quartic linear search produced a step of 1.11692. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.57171 -0.00079 -0.00624 0.00024 -0.00600 1.56571 hoc 1.83897 0.00019 -0.00108 0.00229 0.00121 1.84018 hcoh1 2.13093 0.00016 0.00287 -0.00060 0.00227 2.13320 hcoh2 -2.07623 0.00001 0.00180 -0.00013 0.00168 -2.07456 clcxo 3.14043 0.00140 0.01088 -0.00065 0.01023 3.15065 hoch -1.06302 -0.00002 -0.00230 -0.00214 -0.00444 -1.06745 ch1 2.04249 0.00009 0.00021 0.00029 0.00050 2.04299 ch2 2.04256 0.00008 0.00019 0.00023 0.00042 2.04298 ch3 2.03920 -0.00001 -0.00052 0.00011 -0.00041 2.03880 ho 1.81191 -0.00001 0.00028 -0.00017 0.00011 1.81202 hco1 1.88876 0.00012 0.00016 0.00118 0.00134 1.89010 hco2 1.88865 0.00014 0.00017 0.00123 0.00140 1.89006 hco3 1.81388 0.00093 -0.00150 0.00141 -0.00008 1.81380 CO 2.82348 -0.00075 0.00290 -0.00418 -0.00128 2.82220 CCl 4.72431 0.04660 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.001399 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.010228 0.001800 NO RMS Displacement 0.003422 0.001200 NO Predicted change in Energy=-1.238537D-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 1.493444( 1) 3 3 H 1 1.081104( 2) 2 108.295( 8) 4 4 H 1 1.081101( 3) 2 108.292( 9) 3 122.224( 14) 0 5 5 H 1 1.078885( 4) 2 103.923( 10) 3 -118.863( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.500000( 6) 6 89.709( 12) 2 180.519( 17) 0 8 7 H 2 0.958878( 7) 1 105.435( 13) 3 -61.161( 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 1.493444 3 1 1.026460 0.000000 -0.339361 4 1 -0.547338 -0.868368 -0.339318 5 1 -0.505500 0.917100 -0.259596 6 -1 -1.000000 0.000000 0.000000 7 17 -0.012712 0.022650 -2.499865 8 1 0.445839 -0.809661 1.748636 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.493444 0.000000 3 H 1.081104 2.100665 0.000000 4 H 1.081101 2.100633 1.797471 0.000000 5 H 1.078885 2.041997 1.787271 1.787737 0.000000 6 X 1.000000 1.797324 2.054679 1.036389 1.073775 7 Cl 2.500000 3.993393 2.397534 2.397436 2.462049 8 H 1.977891 0.958878 2.313527 2.312878 2.814205 6 7 8 6 X 0.000000 7 Cl 2.687857 0.000000 8 H 2.409093 4.353479 0.000000 Interatomic angles: O2-C1-H3=108.2946 O2-C1-H4=108.2922 H3-C1-H4=112.4679 O2-C1-H5=103.9228 H3-C1-H5=111.6742 H4-C1-H5=111.7184 O2-C1-X6= 90. H3-C1-X6=161.7054 H4-C1-X6= 59.5837 H5-C1-X6= 62.0605 O2-C1-Cl7=179.4047 H3-C1-Cl7= 71.9975 H4-C1-Cl7= 71.9923 H5-C1-Cl7= 75.4819 X6-C1-Cl7= 89.7087 C1-O2-H8=105.4345 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 -0.848951 0.037890 0.000011 2 8 -2.341712 0.083034 -0.000112 3 1 -0.524765 -0.466582 0.899565 4 1 -0.524747 -0.469475 -0.897904 5 1 -0.557819 1.076752 -0.001193 6 17 1.650557 -0.011717 -0.000012 7 1 -2.624728 -0.833125 0.000563 ---------------------------------------------------------- Rotational constants (GHZ): 125.0976138 2.5195283 2.5097227 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 92.3177631845 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.719D-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) = -574.617537987 A.U. after 13 cycles Convg = 0.6412D-08 -V/T = 1.9997 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= 37513397 words. Actual scratch disk usage= 37047002 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 = 0.2020794704D-01 E2= -0.7162010206D-01 alpha-beta T2 = 0.1192164631D+00 E2= -0.4600676183D+00 beta-beta T2 = 0.2020794704D-01 E2= -0.7162010206D-01 ANorm= 0.1076862274D+01 E2 = -0.6033078225D+00 EUMP2 = -0.57522084580951D+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 0.000224063 -0.000310619 0.047582752 2 8 0.000048366 -0.000092494 -0.000712330 3 1 0.000035972 -0.000061712 -0.000025162 4 1 0.000006129 -0.000023993 -0.000038318 5 1 0.000003455 -0.000089212 -0.000235334 6 17 -0.000291846 0.000523813 -0.046647477 7 1 -0.000026137 0.000054217 0.000075869 ------------------------------------------------------------------- Cartesian Forces: Max 0.047582752 RMS 0.014542566 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000636( 1) 3 H 1 0.000042( 2) 2 0.000026( 8) 4 H 1 0.000028( 3) 2 0.000063( 9) 3 -0.000035( 14) 0 5 H 1 -0.000021( 4) 2 0.000505( 10) 3 -0.000079( 15) 0 X 1 0.000000( 5) 2 -0.000258( 11) 3 0.000000( 16) 0 6 Cl 1 0.046651( 6) 6 -0.000258( 12) 2 0.000478( 17) 0 7 H 2 -0.000038( 7) 1 0.000162( 13) 3 0.000006( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.046651189 RMS 0.010998479 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 1 2 3 4 5 6 Trust test= 1.15D+00 RLast= 1.33D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 2.56513 hoc 0.00177 0.16129 hcoh1 -0.00261 -0.00320 0.25631 hcoh2 0.04480 -0.00400 -0.10599 0.27434 clcxo 1.37294 -0.00279 -0.01716 0.01060 0.87286 hoch -0.16068 0.00726 0.00395 0.00328 -0.07077 ch1 0.00456 -0.00027 0.00137 0.00039 -0.00814 ch2 0.00396 -0.00037 0.00186 0.00081 -0.00710 ch3 -0.00656 0.00034 0.00243 0.00036 0.01158 ho 0.00273 -0.00011 -0.00001 0.00066 -0.00492 hco1 0.13223 -0.00440 -0.06274 0.06068 0.05446 hco2 -0.11635 -0.00436 -0.00829 -0.06205 -0.08546 hco3 -0.03082 0.01178 0.03742 -0.02324 0.06075 CO 0.01280 -0.00432 0.00981 0.01757 -0.02455 CCl -0.00352 -0.00064 -0.00591 -0.00295 0.00677 hoch ch1 ch2 ch3 ho hoch 0.04992 ch1 -0.00090 0.35202 ch2 -0.00166 0.00177 0.35208 ch3 -0.00109 0.00074 0.00070 0.35309 ho -0.00134 0.00013 0.00016 0.00024 0.55879 hco1 -0.00153 -0.00589 -0.00575 -0.00761 0.00215 hco2 -0.00062 -0.00596 -0.00582 -0.00747 0.00210 hco3 0.03187 -0.00622 -0.00725 -0.00117 -0.00271 CO -0.02755 0.00426 0.00483 0.00471 -0.00054 CCl 0.00355 -0.00740 -0.00756 -0.00459 0.00003 hco1 hco2 hco3 CO CCl hco1 0.33643 hco2 -0.01846 0.33664 hco3 -0.00827 -0.00755 0.41633 CO 0.07503 0.07435 -0.01185 0.34801 CCl -0.02376 -0.02366 -0.01921 0.02494 0.05280 Eigenvalues --- 0.03211 0.08165 0.14254 0.16211 0.23088 Eigenvalues --- 0.27682 0.35028 0.35245 0.35605 0.41054 Eigenvalues --- 0.42823 0.49504 0.55911 3.355421000.00000 RFO step: Lambda=-1.66172372D-06. Quartic linear search produced a step of 0.52979. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.56571 -0.00026 -0.00318 0.00055 -0.00263 1.56308 hoc 1.84018 0.00016 0.00064 0.00080 0.00144 1.84162 hcoh1 2.13320 -0.00003 0.00120 -0.00080 0.00041 2.13361 hcoh2 -2.07456 -0.00008 0.00089 -0.00060 0.00029 -2.07426 clcxo 3.15065 0.00048 0.00542 -0.00107 0.00435 3.15500 hoch -1.06745 0.00001 -0.00235 -0.00100 -0.00335 -1.07080 ch1 2.04299 0.00004 0.00027 0.00006 0.00033 2.04332 ch2 2.04298 0.00003 0.00022 0.00004 0.00026 2.04324 ch3 2.03880 -0.00002 -0.00021 0.00002 -0.00019 2.03860 ho 1.81202 -0.00004 0.00006 -0.00011 -0.00005 1.81197 hco1 1.89010 0.00003 0.00071 0.00031 0.00103 1.89112 hco2 1.89006 0.00006 0.00074 0.00032 0.00107 1.89112 hco3 1.81380 0.00050 -0.00004 0.00092 0.00088 1.81468 CO 2.82220 -0.00064 -0.00068 -0.00188 -0.00255 2.81965 CCl 4.72431 0.04665 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.004349 0.001800 NO RMS Displacement 0.001809 0.001200 NO Predicted change in Energy=-2.758961D-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 1.492092( 1) 3 3 H 1 1.081278( 2) 2 108.353( 8) 4 4 H 1 1.081238( 3) 2 108.353( 9) 3 122.247( 14) 0 5 5 H 1 1.078783( 4) 2 103.973( 10) 3 -118.847( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.500000( 6) 6 89.558( 12) 2 180.768( 17) 0 8 7 H 2 0.958851( 7) 1 105.517( 13) 3 -61.353( 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 1.492092 3 1 1.026276 0.000000 -0.340469 4 1 -0.547570 -0.867948 -0.340455 5 1 -0.505075 0.916960 -0.260492 6 -1 -1.000000 0.000000 0.000000 7 17 -0.019282 0.033521 -2.499701 8 1 0.442936 -0.810805 1.748607 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.492092 0.000000 3 H 1.081278 2.100363 0.000000 4 H 1.081238 2.100333 1.797311 0.000000 5 H 1.078783 2.041438 1.786687 1.787203 0.000000 6 X 1.000000 1.796201 2.054681 1.036309 1.074068 7 Cl 2.500000 3.991981 2.399291 2.398766 2.455710 8 H 1.977681 0.958851 2.315584 2.312693 2.814316 6 7 8 6 X 0.000000 7 Cl 2.685412 0.000000 8 H 2.407716 4.355991 0.000000 Interatomic angles: O2-C1-H3=108.3533 O2-C1-H4=108.3533 H3-C1-H4=112.4279 O2-C1-H5=103.9732 H3-C1-H5=111.6134 H4-C1-H5=111.6653 O2-C1-X6= 90. H3-C1-X6=161.6467 H4-C1-X6= 59.5738 H5-C1-X6= 62.0831 O2-C1-Cl7=179.1137 H3-C1-Cl7= 72.0903 H4-C1-Cl7= 72.0625 H5-C1-Cl7= 75.1406 X6-C1-Cl7= 89.5581 C1-O2-H8=105.5169 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 -0.849339 0.034752 0.000165 2 8 -2.340579 0.085177 -0.000243 3 1 -0.525905 -0.467498 0.901440 4 1 -0.525737 -0.476639 -0.895847 5 1 -0.553616 1.072200 -0.004547 6 17 1.650241 -0.011086 -0.000046 7 1 -2.628171 -0.829529 0.000696 ---------------------------------------------------------- Rotational constants (GHZ): 125.2924895 2.5207603 2.5110161 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 92.3438485644 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.717D-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) = -574.617570405 A.U. after 9 cycles Convg = 0.2426D-08 -V/T = 1.9997 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= 37513397 words. Actual scratch disk usage= 37047002 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 = 0.2020330887D-01 E2= -0.7161944891D-01 alpha-beta T2 = 0.1191835742D+00 E2= -0.4600395897D+00 beta-beta T2 = 0.2020330887D-01 E2= -0.7161944891D-01 ANorm= 0.1076842696D+01 E2 = -0.6032784875D+00 EUMP2 = -0.57522084889214D+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= 2.69D-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 0.000305889 -0.000381616 0.047054703 2 8 0.000044234 -0.000117365 -0.000251812 3 1 0.000013694 -0.000094543 0.000019092 4 1 0.000022757 -0.000027615 0.000002348 5 1 -0.000021275 -0.000054883 -0.000089250 6 17 -0.000366025 0.000643353 -0.046758518 7 1 0.000000726 0.000032669 0.000023438 ------------------------------------------------------------------- Cartesian Forces: Max 0.047054703 RMS 0.014477230 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000228( 1) 3 H 1 0.000007( 2) 2 -0.000046( 8) 4 H 1 0.000010( 3) 2 -0.000012( 9) 3 -0.000066( 14) 0 5 H 1 -0.000015( 4) 2 0.000195( 10) 3 -0.000089( 15) 0 X 1 0.000000( 5) 2 -0.000025( 11) 3 0.000000( 16) 0 6 Cl 1 0.046764( 6) 6 -0.000025( 12) 2 0.000077( 17) 0 7 H 2 -0.000021( 7) 1 0.000055( 13) 3 0.000028( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.046764374 RMS 0.011022762 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 1 2 3 4 5 6 7 Trust test= 1.12D+00 RLast= 7.00D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 2.56528 hoc 0.00453 0.15836 hcoh1 -0.00585 -0.00244 0.25954 hcoh2 0.04083 -0.00260 -0.10299 0.27691 clcxo 1.37406 -0.00799 -0.01233 0.01677 0.86873 hoch -0.15921 0.00891 -0.00297 -0.00371 -0.07122 ch1 0.00505 -0.00110 0.00246 0.00164 -0.00923 ch2 0.00451 -0.00111 0.00292 0.00202 -0.00830 ch3 -0.00703 0.00048 0.00286 0.00077 0.01236 ho 0.00168 0.00046 0.00030 0.00086 -0.00317 hco1 0.13109 -0.00625 -0.05708 0.06663 0.05522 hco2 -0.11604 -0.00690 -0.00297 -0.05632 -0.08716 hco3 -0.02176 0.00378 0.03540 -0.02290 0.04536 CO 0.00074 0.00657 0.00824 0.01356 -0.00308 CCl -0.00360 -0.00069 -0.00605 -0.00303 0.00692 hoch ch1 ch2 ch3 ho hoch 0.05867 ch1 -0.00243 0.35213 ch2 -0.00318 0.00194 0.35231 ch3 -0.00277 0.00090 0.00090 0.35304 ho -0.00255 0.00033 0.00033 0.00023 0.55876 hco1 -0.01283 -0.00476 -0.00438 -0.00697 0.00295 hco2 -0.01033 -0.00504 -0.00463 -0.00675 0.00293 hco3 0.03885 -0.00990 -0.01052 -0.00248 -0.00191 CO -0.03212 0.00716 0.00713 0.00473 -0.00208 CCl 0.00365 -0.00753 -0.00769 -0.00470 0.00003 hco1 hco2 hco3 CO CCl hco1 0.34375 hco2 -0.01185 0.34252 hco3 -0.02263 -0.02260 0.38906 CO 0.08349 0.08430 0.02196 0.30799 CCl -0.02435 -0.02425 -0.01969 0.02560 0.05280 Eigenvalues --- 0.03780 0.08714 0.14548 0.16195 0.20529 Eigenvalues --- 0.26577 0.35028 0.35185 0.35616 0.39988 Eigenvalues --- 0.42767 0.48337 0.55900 3.355421000.00000 RFO step: Lambda=-2.24643590D-07. Quartic linear search produced a step of 0.25214. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.56308 -0.00003 -0.00066 0.00037 -0.00029 1.56279 hoc 1.84162 0.00005 0.00036 0.00009 0.00046 1.84207 hcoh1 2.13361 -0.00007 0.00010 -0.00057 -0.00047 2.13315 hcoh2 -2.07426 -0.00009 0.00007 -0.00050 -0.00043 -2.07469 clcxo 3.15500 0.00008 0.00110 -0.00061 0.00049 3.15549 hoch -1.07080 0.00003 -0.00084 0.00030 -0.00054 -1.07134 ch1 2.04332 0.00001 0.00008 0.00000 0.00008 2.04340 ch2 2.04324 0.00001 0.00007 0.00002 0.00009 2.04333 ch3 2.03860 -0.00002 -0.00005 0.00000 -0.00005 2.03856 ho 1.81197 -0.00002 -0.00001 -0.00003 -0.00004 1.81192 hco1 1.89112 -0.00005 0.00026 -0.00011 0.00014 1.89127 hco2 1.89112 -0.00001 0.00027 -0.00010 0.00017 1.89130 hco3 1.81468 0.00020 0.00022 0.00039 0.00061 1.81529 CO 2.81965 -0.00023 -0.00064 -0.00032 -0.00096 2.81868 CCl 4.72431 0.04676 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-2.422407D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 89.5581 -DE/DX = 0. ! ! hoc 105.5169 -DE/DX = 0.0001 ! ! hcoh1 122.247 -DE/DX = -0.0001 ! ! hcoh2 -118.8466 -DE/DX = -0.0001 ! ! clcxo 180.7683 -DE/DX = 0.0001 ! ! hoch -61.3526 -DE/DX = 0. ! ! ch1 1.0813 -DE/DX = 0. ! ! ch2 1.0812 -DE/DX = 0. ! ! ch3 1.0788 -DE/DX = 0. ! ! ho 0.9589 -DE/DX = 0. ! ! hco1 108.3533 -DE/DX = 0. ! ! hco2 108.3533 -DE/DX = 0. ! ! hco3 103.9732 -DE/DX = 0.0002 ! ! CO 1.4921 -DE/DX = -0.0002 ! ! CCl 2.5 -DE/DX = 0.0468 ! ------------------------------------------------------------------------ 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 1.492092( 1) 3 3 H 1 1.081278( 2) 2 108.353( 8) 4 4 H 1 1.081238( 3) 2 108.353( 9) 3 122.247( 14) 0 5 5 H 1 1.078783( 4) 2 103.973( 10) 3 -118.847( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.500000( 6) 6 89.558( 12) 2 180.768( 17) 0 8 7 H 2 0.958851( 7) 1 105.517( 13) 3 -61.353( 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 1.492092 3 1 1.026276 0.000000 -0.340469 4 1 -0.547570 -0.867948 -0.340455 5 1 -0.505075 0.916960 -0.260492 6 -1 -1.000000 0.000000 0.000000 7 17 -0.019282 0.033521 -2.499701 8 1 0.442936 -0.810805 1.748607 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.492092 0.000000 3 H 1.081278 2.100363 0.000000 4 H 1.081238 2.100333 1.797311 0.000000 5 H 1.078783 2.041438 1.786687 1.787203 0.000000 6 X 1.000000 1.796201 2.054681 1.036309 1.074068 7 Cl 2.500000 3.991981 2.399291 2.398766 2.455710 8 H 1.977681 0.958851 2.315584 2.312693 2.814316 6 7 8 6 X 0.000000 7 Cl 2.685412 0.000000 8 H 2.407716 4.355991 0.000000 Interatomic angles: O2-C1-H3=108.3533 O2-C1-H4=108.3533 H3-C1-H4=112.4279 O2-C1-H5=103.9732 H3-C1-H5=111.6134 H4-C1-H5=111.6653 O2-C1-X6= 90. H3-C1-X6=161.6467 H4-C1-X6= 59.5738 H5-C1-X6= 62.0831 O2-C1-Cl7=179.1137 H3-C1-Cl7= 72.0903 H4-C1-Cl7= 72.0625 H5-C1-Cl7= 75.1406 X6-C1-Cl7= 89.5581 C1-O2-H8=105.5169 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 -0.849339 0.034752 0.000165 2 8 -2.340579 0.085177 -0.000243 3 1 -0.525905 -0.467498 0.901440 4 1 -0.525737 -0.476639 -0.895847 5 1 -0.553616 1.072200 -0.004547 6 17 1.650241 -0.011086 -0.000046 7 1 -2.628171 -0.829529 0.000696 ---------------------------------------------------------- Rotational constants (GHZ): 125.2924895 2.5207603 2.5110161 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 92.3438485644 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.50774 -20.39157 -11.09346 -10.23508 -7.70203 Alpha occ. eigenvalues -- -7.70171 -7.70171 -1.17800 -0.78590 -0.72434 Alpha occ. eigenvalues -- -0.51399 -0.44846 -0.41180 -0.34906 -0.29522 Alpha occ. eigenvalues -- -0.16447 -0.16352 -0.15660 Alpha virt. eigenvalues -- 0.19532 0.23976 0.24454 0.24498 0.29411 Alpha virt. eigenvalues -- 0.30508 0.30686 0.38905 0.39982 0.43080 Alpha virt. eigenvalues -- 0.44190 0.45143 0.46608 0.46713 0.48268 Alpha virt. eigenvalues -- 0.54699 0.61069 0.69554 0.71985 0.80365 Alpha virt. eigenvalues -- 0.84243 0.84415 0.86687 0.98368 0.98608 Alpha virt. eigenvalues -- 1.01774 1.06296 1.20975 1.34661 1.39818 Alpha virt. eigenvalues -- 1.42605 1.45792 1.45809 1.46405 1.46471 Alpha virt. eigenvalues -- 1.48394 1.56701 1.62515 1.72432 1.77963 Alpha virt. eigenvalues -- 1.85121 1.87786 1.95294 1.96279 2.00169 Alpha virt. eigenvalues -- 2.15825 2.16854 2.27127 2.49965 2.50697 Alpha virt. eigenvalues -- 2.59018 2.65484 2.88085 2.89695 2.91306 Alpha virt. eigenvalues -- 2.94158 2.98579 3.01990 3.05724 3.06936 Alpha virt. eigenvalues -- 3.20269 3.40866 3.52526 3.59700 3.71514 Alpha virt. eigenvalues -- 3.78734 4.32814 4.38325 4.46865 4.56465 Alpha virt. eigenvalues -- 5.72436 6.05195 6.30509 10.65590 25.25504 Alpha virt. eigenvalues -- 26.97735 26.97752 27.23516 51.76214 219.50779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900876 0.024778 0.464258 0.464347 0.464438 -0.058979 2 O 0.024778 8.378106 -0.060319 -0.060357 -0.075500 0.052679 3 H 0.464258 -0.060319 0.587432 -0.029812 -0.018152 -0.073566 4 H 0.464347 -0.060357 -0.029812 0.587507 -0.018044 -0.073661 5 H 0.464438 -0.075500 -0.018152 -0.018044 0.551267 -0.065932 6 Cl -0.058979 0.052679 -0.073566 -0.073661 -0.065932 18.101679 7 H -0.010704 0.253558 -0.006707 -0.006714 0.011689 -0.001225 7 1 C -0.010704 2 O 0.253558 3 H -0.006707 4 H -0.006714 5 H 0.011689 6 Cl -0.001225 7 H 0.540986 Total atomic charges: 1 1 C -0.249014 2 O -0.512944 3 H 0.136866 4 H 0.136735 5 H 0.150235 6 Cl -0.880995 7 H 0.219117 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.174822 2 O -0.293828 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.880995 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 462.9234 Charge= -1.0000 electrons Dipole moment (Debye): X= -5.2403 Y= -1.5270 Z= 0.0023 Tot= 5.4583 Quadrupole moment (Debye-Ang): XX= -53.4255 YY= -28.6949 ZZ= -30.5073 XY= 4.8833 XZ= -0.0054 YZ= -0.0006 Octapole moment (Debye-Ang**2): XXX= -23.6942 YYY= -0.7089 ZZZ= 0.0117 XYY= -10.3249 XXY= -13.1965 XXZ= 0.0159 XZZ= -5.6468 YZZ= -0.9165 YYZ= -0.0097 XYZ= 0.0037 Hexadecapole moment (Debye-Ang**3): XXXX= -655.5360 YYYY= -45.0226 ZZZZ= -45.2074 XXXY= 38.7456 XXXZ= -0.0397 YYYX= 5.2938 YYYZ= -0.0022 ZZZX= -0.0054 ZZZY= 0.0005 XXYY= -94.6421 XXZZ= -106.4307 YYZZ= -15.3571 XXYZ= -0.0102 YYXZ= 0.0008 ZZXY= 1.2776 N-N= 9.234384856441D+01 E-N=-1.559642928765D+03 KE= 5.747694347090D+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=89.55808794\hoc=105.5169 3619\hcoh1=122.24695997\hcoh2=-118.8466293\clcxo=180.76830157\hoch=-61 .35258459\ch1=1.08127813\ch2=1.08123841\ch3=1.07878267\ho=0.95885141\h co1=108.353339\hco2=108.35329117\hco3=103.9732336\CO=1.49209239\CCl=2. 5\\Version=SGI-G94RevC.3\HF=-574.6175704\MP2=-575.2208489\RMSD=2.426e- 09\RMSF=1.448e-02\Dipole=0.3117675,-0.5692504,2.0370022\PG=C01 [X(C1H4 Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 51 minutes 19.6 seconds. File lengths (MBytes): RWF= 296 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94