Entering Gaussian System, Link 0=g94 Input=path3_110.com Output=path3_110.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-23906.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 23908. 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 2-Mar-1998 *************************************** %chk=/itchy-tmp/path3_110 %mem=16000000 %rwf=/itchy-tmp/path3_110 %d2e=/itchy-tmp/path3_110 %int=/itchy-tmp/path3_110 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 100. hoc 102.45337 hcoh1 120.03962 hcoh2 -119.9861 hoch -59.94767 ch1 1.09122 ch2 1.09124 ch3 1.0954 ho 0.96775 hco1 111.73631 hco2 111.73749 hco3 106.43798 CO 1.42195 CCl 3. Constants: clcxo 110. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 100. estimate D2E/DX2 ! ! hoc 102.4534 estimate D2E/DX2 ! ! hcoh1 120.0396 estimate D2E/DX2 ! ! hcoh2 -119.9861 estimate D2E/DX2 ! ! hoch -59.9477 estimate D2E/DX2 ! ! ch1 1.0912 estimate D2E/DX2 ! ! ch2 1.0912 estimate D2E/DX2 ! ! ch3 1.0954 estimate D2E/DX2 ! ! ho 0.9677 estimate D2E/DX2 ! ! hco1 111.7363 estimate D2E/DX2 ! ! hco2 111.7375 estimate D2E/DX2 ! ! hco3 106.438 estimate D2E/DX2 ! ! CO 1.4219 estimate D2E/DX2 ! ! CCl 3. estimate D2E/DX2 ! ! clcxo 110. 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 1.421946( 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 3.000000( 6) 6 100.000( 12) 2 110.000( 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 0.520945 -2.776250 -1.010472 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 3.000000 3.727681 2.884089 2.242869 3.895294 8 H 1.884664 0.967749 2.258601 2.259557 2.783597 6 7 8 6 X 0.000000 7 Cl 3.322934 0.000000 8 H 2.344874 3.288265 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=109.6835 H3-C1-Cl7= 73.379 H4-C1-Cl7= 37.9875 H5-C1-Cl7=139.1751 X6-C1-Cl7=100. 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 -1.248603 0.643192 0.016808 2 8 -2.032043 -0.541963 -0.042834 3 1 -0.874066 0.829747 1.024617 4 1 -0.381574 0.588174 -0.643530 5 1 -1.903578 1.463782 -0.295511 6 17 1.665399 -0.069630 -0.005048 7 1 -1.404608 -1.221448 0.242057 ---------------------------------------------------------- Rotational constants (GHZ): 31.3450251 2.6681970 2.4989842 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 89.8089532176 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.623D-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) = -574.644078163 A.U. after 13 cycles Convg = 0.3221D-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 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37508760 words. Actual scratch disk usage= 37042721 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 = 0.1969333122D-01 E2= -0.7083859160D-01 alpha-beta T2 = 0.1172948755D+00 E2= -0.4570372896D+00 beta-beta T2 = 0.1969333122D-01 E2= -0.7083859160D-01 ANorm= 0.1075491301D+01 E2 = -0.5987144729D+00 EUMP2 = -0.57524279263587D+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= 3.75D-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 -0.012271597 0.011210333 -0.008399944 2 8 0.008951230 -0.008351772 0.007560961 3 1 0.000215389 0.000972054 -0.000525264 4 1 0.002290641 0.005804951 0.001698722 5 1 0.001518211 0.002271101 0.000990541 6 17 0.004835185 -0.015384984 -0.002759928 7 1 -0.005539060 0.003478317 0.001434912 ------------------------------------------------------------------- Cartesian Forces: Max 0.015384984 RMS 0.006611468 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.008996( 1) 3 H 1 0.000395( 2) 2 0.000842( 8) 4 H 1 -0.006362( 3) 2 0.001460( 9) 3 0.001768( 14) 0 5 H 1 0.000879( 4) 2 -0.002674( 10) 3 0.004864( 15) 0 X 1 0.000000( 5) 2 0.006516( 11) 3 -0.010221( 16) 0 6 Cl 1 0.016007( 6) 6 0.011834( 12) 2 -0.014898( 17) 0 7 H 2 -0.005339( 7) 1 0.004844( 13) 3 -0.005451( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016006751 RMS 0.007475646 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.51800 -20.40886 -11.10014 -10.24379 -7.71068 Alpha occ. eigenvalues -- -7.71058 -7.71053 -1.20786 -0.76977 -0.74637 Alpha occ. eigenvalues -- -0.53548 -0.45849 -0.43570 -0.35558 -0.29559 Alpha occ. eigenvalues -- -0.17085 -0.16974 -0.16334 Alpha virt. eigenvalues -- 0.19743 0.22410 0.23109 0.24979 0.29603 Alpha virt. eigenvalues -- 0.29986 0.30117 0.37691 0.38360 0.41587 Alpha virt. eigenvalues -- 0.43256 0.44383 0.45329 0.48024 0.49197 Alpha virt. eigenvalues -- 0.51807 0.59248 0.70627 0.72827 0.83995 Alpha virt. eigenvalues -- 0.84534 0.85387 0.86085 0.91738 0.97604 Alpha virt. eigenvalues -- 1.00720 1.04671 1.20092 1.31511 1.39197 Alpha virt. eigenvalues -- 1.39345 1.42151 1.45066 1.45328 1.46171 Alpha virt. eigenvalues -- 1.47874 1.51293 1.54705 1.57743 1.76318 Alpha virt. eigenvalues -- 1.84868 1.91327 1.93052 1.97273 1.99521 Alpha virt. eigenvalues -- 2.11012 2.12593 2.27142 2.46527 2.50115 Alpha virt. eigenvalues -- 2.57286 2.67233 2.83707 2.89305 2.90873 Alpha virt. eigenvalues -- 2.92113 2.93861 2.99331 3.03629 3.04684 Alpha virt. eigenvalues -- 3.19603 3.35578 3.50931 3.63213 3.72340 Alpha virt. eigenvalues -- 3.83682 4.30766 4.34427 4.46190 4.59689 Alpha virt. eigenvalues -- 5.70375 6.10394 6.31240 10.59336 25.22799 Alpha virt. eigenvalues -- 26.95481 26.96161 27.07034 51.74395 219.42884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873608 0.116807 0.436798 0.460960 0.403149 -0.069267 2 O 0.116807 8.184679 -0.042229 -0.030987 -0.067809 -0.009715 3 H 0.436798 -0.042229 0.591024 -0.028225 -0.039914 -0.016437 4 H 0.460960 -0.030987 -0.028225 0.498841 -0.038038 -0.037452 5 H 0.403149 -0.067809 -0.039914 -0.038038 0.673238 0.011860 6 Cl -0.069267 -0.009715 -0.016437 -0.037452 0.011860 18.058992 7 H -0.017270 0.298574 -0.008930 -0.009106 0.011013 0.009604 7 1 C -0.017270 2 O 0.298574 3 H -0.008930 4 H -0.009106 5 H 0.011013 6 Cl 0.009604 7 H 0.452845 Total atomic charges: 1 1 C -0.204786 2 O -0.449319 3 H 0.107915 4 H 0.184006 5 H 0.046500 6 Cl -0.947585 7 H 0.263269 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.133635 2 O -0.186050 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.947585 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 467.4892 Charge= -1.0000 electrons Dipole moment (Debye): X= -4.9225 Y= 0.5533 Z= 0.4907 Tot= 4.9777 Quadrupole moment (Debye-Ang): XX= -53.9286 YY= -29.0672 ZZ= -30.6298 XY= -0.7239 XZ= -0.8087 YZ= -0.8413 Octapole moment (Debye-Ang**2): XXX= -17.2825 YYY= -5.3010 ZZZ= 0.4493 XYY= -7.6125 XXY= 5.9338 XXZ= 0.7890 XZZ= -5.4818 YZZ= -0.3604 YYZ= 0.8494 XYZ= 1.3096 Hexadecapole moment (Debye-Ang**3): XXXX= -643.8205 YYYY= -78.8462 ZZZZ= -46.1905 XXXY= -8.2334 XXXZ= -0.1299 YYYX= 10.3332 YYYZ= -1.8240 ZZZX= -0.6591 ZZZY= -0.2385 XXYY= -105.1649 XXZZ= -101.1695 YYZZ= -21.8950 XXYZ= -2.5718 YYXZ= -0.9913 ZZXY= 1.6368 N-N= 8.980895321756D+01 E-N=-1.554146130255D+03 KE= 5.746628237311D+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 0.40346 hoc 0.00000 0.16000 hcoh1 0.13649 0.00000 0.36773 hcoh2 0.07403 0.00000 -0.11401 0.29746 hoch -0.01485 0.00000 0.01401 0.01401 0.05606 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 0.03390 0.00000 -0.05978 0.06207 0.00000 hco2 -0.02384 0.00000 -0.00218 -0.07175 0.00000 hco3 -0.08344 0.00000 0.07954 -0.06876 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 -0.05766 0.00000 -0.00123 -0.06360 -0.00092 ch1 ch2 ch3 ho hco1 ch1 0.34672 ch2 0.00000 0.34669 ch3 0.00000 0.00000 0.34196 ho 0.00000 0.00000 0.00000 0.53840 hco1 0.00000 0.00000 0.00000 0.00000 0.29157 hco2 0.00000 0.00000 0.00000 0.00000 0.07880 hco3 0.00000 0.00000 0.00000 0.00000 0.04654 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 0.05228 hco2 hco3 CO CCl clcxo hco2 0.30598 hco3 0.06395 0.40300 CO 0.00000 0.00000 0.42169 CCl 0.00000 0.00000 0.00000 0.02431 clcxo 0.06006 0.14763 0.00000 0.00000 0.43860 Eigenvalues --- 0.02431 0.04783 0.12395 0.15593 0.16000 Eigenvalues --- 0.29395 0.34196 0.34669 0.34672 0.40780 Eigenvalues --- 0.42169 0.53035 0.53840 0.565451000.00000 RFO step: Lambda=-9.02019934D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.74533 0.01183 0.00000 0.01321 0.01321 1.75854 hoc 1.78815 0.00484 0.00000 0.01814 0.01814 1.80629 hcoh1 2.09509 0.00177 0.00000 0.00380 0.00380 2.09889 hcoh2 -2.09415 0.00486 0.00000 0.01317 0.01317 -2.08098 hoch -1.04628 -0.00545 0.00000 -0.05366 -0.05366 -1.09995 ch1 2.06211 0.00039 0.00000 0.00070 0.00070 2.06281 ch2 2.06215 -0.00636 0.00000 -0.01132 -0.01132 2.05083 ch3 2.07001 0.00088 0.00000 0.00158 0.00158 2.07159 ho 1.82878 -0.00534 0.00000 -0.00617 -0.00617 1.82261 hco1 1.95017 0.00084 0.00000 -0.00366 -0.00366 1.94650 hco2 1.95019 0.00146 0.00000 0.00804 0.00804 1.95823 hco3 1.85769 -0.00267 0.00000 -0.00080 -0.00080 1.85689 CO 2.68709 0.00900 0.00000 0.01322 0.01322 2.70031 CCl 5.66918 0.01601 0.00000 0.30403 0.30403 5.97321 clcxo 1.91986 -0.01490 0.00000 0.00000 0.00000 1.91986 Item Value Threshold Converged? Maximum Force 0.016007 0.000450 NO RMS Force 0.006746 0.000300 NO Maximum Displacement 0.304030 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-1.372679D-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 1.428943( 1) 3 3 H 1 1.091591( 2) 2 111.526( 8) 4 4 H 1 1.085252( 3) 2 112.198( 9) 3 120.257( 14) 0 5 5 H 1 1.096240( 4) 2 106.392( 10) 3 -119.232( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.160886( 6) 6 100.757( 12) 2 110.000( 17) 0 8 7 H 2 0.964481( 7) 1 103.493( 13) 3 -63.022( 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 1.428943 3 1 1.015451 0.000000 -0.400537 4 1 -0.506312 -0.867931 -0.410019 5 1 -0.513580 0.917753 -0.309366 6 -1 -1.000000 0.000000 0.000000 7 17 0.589959 -2.918067 -1.062089 8 1 0.425453 -0.835807 1.653979 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428943 0.000000 3 H 1.091591 2.092400 0.000000 4 H 1.085252 2.095576 1.751901 0.000000 5 H 1.096240 2.031687 1.785642 1.788534 0.000000 6 X 1.000000 1.744098 2.054866 1.079420 1.083781 7 Cl 3.160886 3.881804 3.022219 2.414552 4.061761 8 H 1.901376 0.964481 2.295149 2.264797 2.794902 6 7 8 6 X 0.000000 7 Cl 3.488713 0.000000 8 H 2.337977 3.426354 0.000000 Interatomic angles: O2-C1-H3=111.5264 O2-C1-H4=112.1981 H3-C1-H4=107.1796 O2-C1-H5=106.3919 H3-C1-H5=109.4063 H4-C1-H5=110.142 O2-C1-X6= 90. H3-C1-X6=158.4736 H4-C1-X6= 62.1901 H5-C1-X6= 62.0635 O2-C1-Cl7=109.634 H3-C1-Cl7= 72.7275 H4-C1-Cl7= 38.9053 H5-C1-Cl7=139.9503 X6-C1-Cl7=100.757 C1-O2-H8=103.4928 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 -1.331600 0.647430 0.011635 2 8 -2.103089 -0.554470 -0.034382 3 1 -0.949278 0.839773 1.015829 4 1 -0.476394 0.611498 -0.655526 5 1 -2.006342 1.459627 -0.282984 6 17 1.747719 -0.065840 -0.003916 7 1 -1.464892 -1.240433 0.194492 ---------------------------------------------------------- Rotational constants (GHZ): 30.7681944 2.4392627 2.2930735 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 87.3993199768 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.657D-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) = -574.650236864 A.U. after 10 cycles Convg = 0.6784D-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= 37383309 words. Actual scratch disk usage= 36918943 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 = 0.1951307103D-01 E2= -0.7038384363D-01 alpha-beta T2 = 0.1168620676D+00 E2= -0.4558965552D+00 beta-beta T2 = 0.1951307103D-01 E2= -0.7038384363D-01 ANorm= 0.1075122416D+01 E2 = -0.5966642425D+00 EUMP2 = -0.57524690110605D+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= 3.05D-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 -0.005736028 0.011482533 -0.003505926 2 8 0.004790744 -0.005443220 0.002387388 3 1 0.000389292 0.000192258 -0.000298737 4 1 0.000024441 -0.000275430 0.000351741 5 1 0.001121607 0.000314348 0.001463424 6 17 0.002523668 -0.007653552 -0.000579469 7 1 -0.003113724 0.001383062 0.000181579 ------------------------------------------------------------------- Cartesian Forces: Max 0.011482533 RMS 0.003880480 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.002569( 1) 3 H 1 0.000472( 2) 2 0.000279( 8) 4 H 1 0.000076( 3) 2 -0.000843( 9) 3 -0.000304( 14) 0 5 H 1 -0.000675( 4) 2 -0.002749( 10) 3 0.002250( 15) 0 X 1 0.000000( 5) 2 0.004419( 11) 3 -0.005384( 16) 0 6 Cl 1 0.007731( 6) 6 0.006570( 12) 2 -0.012166( 17) 0 7 H 2 -0.002530( 7) 1 0.001447( 13) 3 -0.003806( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012165730 RMS 0.004366686 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= 2.99D+00 RLast= 3.11D-01 DXMaxT set to 4.24D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.40317 hoc -0.00016 0.16009 hcoh1 0.13652 0.00010 0.36777 hcoh2 0.07386 0.00000 -0.11395 0.29741 hoch -0.01418 -0.00001 0.01377 0.01420 0.05532 ch1 -0.00003 -0.00003 0.00000 -0.00002 0.00009 ch2 -0.00005 -0.00027 -0.00011 -0.00015 0.00062 ch3 0.00005 0.00010 0.00003 0.00007 -0.00027 ho 0.00010 0.00003 -0.00002 0.00005 -0.00019 hco1 0.03394 -0.00001 -0.05980 0.06208 -0.00002 hco2 -0.02383 0.00016 -0.00211 -0.07166 -0.00035 hco3 -0.08331 0.00016 0.07957 -0.06864 -0.00050 CO -0.00009 0.00011 0.00008 0.00003 -0.00015 CCl -0.00326 0.00086 0.00157 -0.00049 0.00184 clcxo -0.05775 -0.00013 -0.00126 -0.06370 -0.00055 ch1 ch2 ch3 ho hco1 ch1 0.34672 ch2 0.00001 0.34699 ch3 0.00000 -0.00008 0.34198 ho 0.00001 0.00005 -0.00003 0.53836 hco1 0.00001 0.00005 -0.00002 -0.00001 0.29157 hco2 -0.00001 -0.00019 0.00005 -0.00002 0.07877 hco3 0.00001 -0.00009 0.00001 -0.00006 0.04651 CO -0.00002 -0.00022 0.00008 0.00001 -0.00002 CCl -0.00050 -0.00401 0.00160 0.00078 -0.00002 clcxo 0.00000 0.00008 -0.00001 0.00004 0.05230 hco2 hco3 CO CCl clcxo hco2 0.30610 hco3 0.06402 0.40298 CO 0.00013 0.00012 0.42180 CCl 0.00232 0.00277 0.00140 0.02710 clcxo 0.06001 0.14763 -0.00009 -0.00213 0.43860 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.591 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of 1.41421. Steepest descent instead of Quadratic search. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.75854 0.00657 0.01868 -0.00271 0.01597 1.77451 hoc 1.80629 0.00145 0.02566 -0.00293 0.02273 1.82902 hcoh1 2.09889 -0.00030 0.00537 -0.00254 0.00283 2.10172 hcoh2 -2.08098 0.00225 0.01862 -0.00170 0.01692 -2.06407 hoch -1.09995 -0.00381 -0.07589 -0.00115 -0.07704 -1.17699 ch1 2.06281 0.00047 0.00099 0.00034 0.00134 2.06414 ch2 2.05083 0.00008 -0.01601 0.00748 -0.00853 2.04230 ch3 2.07159 -0.00068 0.00224 -0.00216 0.00008 2.07167 ho 1.82261 -0.00253 -0.00873 0.00196 -0.00678 1.81583 hco1 1.94650 0.00028 -0.00518 -0.00062 -0.00580 1.94070 hco2 1.95823 -0.00084 0.01137 -0.00299 0.00837 1.96660 hco3 1.85689 -0.00275 -0.00114 -0.00148 -0.00262 1.85427 CO 2.70031 0.00257 0.01870 -0.00611 0.01259 2.71290 CCl 5.97321 0.00773 0.42996 0.00086 0.43082 6.40403 clcxo 1.91986 -0.01217 0.00000 0.00000 0.00000 1.91986 Item Value Threshold Converged? Maximum Force 0.007731 0.000450 NO RMS Force 0.003237 0.000300 NO Maximum Displacement 0.430821 0.001800 NO RMS Displacement 0.113431 0.001200 NO Predicted change in Energy=-2.837170D-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 1.435607( 1) 3 3 H 1 1.092298( 2) 2 111.194( 8) 4 4 H 1 1.080739( 3) 2 112.678( 9) 3 120.420( 14) 0 5 5 H 1 1.096282( 4) 2 106.242( 10) 3 -118.262( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.388866( 6) 6 101.672( 12) 2 110.000( 17) 0 8 7 H 2 0.960896( 7) 1 104.795( 13) 3 -67.437( 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 1.435607 3 1 1.018416 0.000000 -0.394898 4 1 -0.504902 -0.859912 -0.416679 5 1 -0.498381 0.927056 -0.306623 6 -1 -1.000000 0.000000 0.000000 7 17 0.685603 -3.118642 -1.135093 8 1 0.356474 -0.857926 1.680984 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435607 0.000000 3 H 1.092298 2.094737 0.000000 4 H 1.080739 2.103650 1.749406 0.000000 5 H 1.096282 2.035482 1.779860 1.790366 0.000000 6 X 1.000000 1.749562 2.056684 1.076194 1.097758 7 Cl 3.388866 4.099327 3.222512 2.652410 4.296028 8 H 1.920629 0.960896 2.341685 2.267634 2.804910 6 7 8 6 X 0.000000 7 Cl 3.722314 0.000000 8 H 2.324170 3.626217 0.000000 Interatomic angles: O2-C1-H3=111.1941 O2-C1-H4=112.6779 H3-C1-H4=107.2292 O2-C1-H5=106.2419 H3-C1-H5=108.8289 H4-C1-H5=110.648 O2-C1-X6= 90. H3-C1-X6=158.8059 H4-C1-X6= 62.1485 H5-C1-X6= 62.9601 O2-C1-Cl7=109.5694 H3-C1-Cl7= 71.9577 H4-C1-Cl7= 39.9283 H5-C1-Cl7=140.9408 X6-C1-Cl7=101.6721 C1-O2-H8=104.795 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 -1.449000 0.651795 0.004583 2 8 -2.203533 -0.569237 -0.022449 3 1 -1.057743 0.852176 1.004524 4 1 -0.606146 0.635831 -0.671685 5 1 -2.148495 1.450595 -0.268289 6 17 1.864092 -0.060799 -0.002422 7 1 -1.554919 -1.261890 0.128720 ---------------------------------------------------------- Rotational constants (GHZ): 30.1345181 2.1616592 2.0425306 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 84.3911415624 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.721D-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) = -574.654243999 A.U. after 10 cycles Convg = 0.6582D-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= 37104549 words. Actual scratch disk usage= 36643347 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 = 0.1934255433D-01 E2= -0.6995416342D-01 alpha-beta T2 = 0.1164678569D+00 E2= -0.4548223986D+00 beta-beta T2 = 0.1934255433D-01 E2= -0.6995416342D-01 ANorm= 0.1074780427D+01 E2 = -0.5947307254D+00 EUMP2 = -0.57524897472415D+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= 3.11D-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 0.001294170 0.011757357 0.001820870 2 8 0.000471263 -0.001932375 -0.002250068 3 1 0.000379183 -0.000552815 -0.000131758 4 1 -0.002405848 -0.004821506 -0.000765578 5 1 0.000241958 -0.001435144 0.001469348 6 17 0.000609710 -0.001863943 0.000915554 7 1 -0.000590437 -0.001151574 -0.001058367 ------------------------------------------------------------------- Cartesian Forces: Max 0.011757357 RMS 0.003040121 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.003308( 1) 3 H 1 0.000401( 2) 2 -0.000029( 8) 4 H 1 0.005255( 3) 2 -0.002790( 9) 3 -0.000691( 14) 0 5 H 1 -0.001735( 4) 2 -0.002124( 10) 3 -0.000928( 15) 0 X 1 0.000000( 5) 2 0.002494( 11) 3 -0.001178( 16) 0 6 Cl 1 0.001532( 6) 6 0.001960( 12) 2 -0.009394( 17) 0 7 H 2 0.000539( 7) 1 -0.002246( 13) 3 -0.001733( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009393889 RMS 0.003034551 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 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.40293 hoc -0.00035 0.16006 hcoh1 0.13647 0.00006 0.36776 hcoh2 0.07371 -0.00005 -0.11398 0.29736 hoch -0.01353 0.00013 0.01391 0.01439 0.05478 ch1 -0.00005 -0.00004 -0.00001 -0.00003 0.00013 ch2 0.00000 -0.00028 -0.00010 -0.00016 0.00068 ch3 0.00006 0.00012 0.00003 0.00008 -0.00033 ho 0.00016 0.00005 -0.00001 0.00007 -0.00025 hco1 0.03399 0.00000 -0.05979 0.06209 -0.00005 hco2 -0.02387 0.00018 -0.00212 -0.07165 -0.00043 hco3 -0.08324 0.00024 0.07959 -0.06858 -0.00074 CO -0.00019 0.00010 0.00006 0.00001 -0.00009 CCl -0.00680 0.00019 0.00081 -0.00142 0.00442 clcxo -0.05774 -0.00011 -0.00126 -0.06368 -0.00061 ch1 ch2 ch3 ho hco1 ch1 0.34672 ch2 0.00001 0.34701 ch3 0.00000 -0.00009 0.34198 ho 0.00002 0.00005 -0.00003 0.53836 hco1 0.00001 0.00005 -0.00002 -0.00001 0.29156 hco2 -0.00001 -0.00021 0.00006 -0.00003 0.07876 hco3 0.00001 -0.00012 0.00001 -0.00008 0.04649 CO -0.00002 -0.00024 0.00009 0.00002 -0.00001 CCl -0.00071 -0.00437 0.00195 0.00113 0.00011 clcxo 0.00000 0.00007 -0.00001 0.00004 0.05230 hco2 hco3 CO CCl clcxo hco2 0.30613 hco3 0.06404 0.40297 CO 0.00015 0.00016 0.42180 CCl 0.00285 0.00414 0.00117 0.01514 clcxo 0.06001 0.14763 -0.00008 -0.00180 0.43860 Eigenvalues --- 0.01446 0.04731 0.12376 0.15598 0.16006 Eigenvalues --- 0.29395 0.34198 0.34672 0.34707 0.40777 Eigenvalues --- 0.42180 0.53017 0.53836 0.565161000.00000 RFO step: Lambda=-4.35522976D-04. Quartic linear search produced a step of 0.33623. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.77451 0.00196 0.00537 0.00332 0.00869 1.78320 hoc 1.82902 -0.00225 0.00764 -0.02138 -0.01374 1.81528 hcoh1 2.10172 -0.00069 0.00095 -0.00541 -0.00446 2.09726 hcoh2 -2.06407 -0.00093 0.00569 -0.01411 -0.00843 -2.07249 hoch -1.17699 -0.00173 -0.02590 -0.01987 -0.04577 -1.22277 ch1 2.06414 0.00040 0.00045 0.00119 0.00164 2.06578 ch2 2.04230 0.00526 -0.00287 0.02062 0.01775 2.06005 ch3 2.07167 -0.00173 0.00003 -0.00635 -0.00632 2.06535 ho 1.81583 0.00054 -0.00228 0.00279 0.00051 1.81634 hco1 1.94070 -0.00003 -0.00195 0.00576 0.00381 1.94451 hco2 1.96660 -0.00279 0.00282 -0.01527 -0.01246 1.95414 hco3 1.85427 -0.00212 -0.00088 -0.00410 -0.00498 1.84929 CO 2.71290 -0.00331 0.00423 -0.01255 -0.00831 2.70459 CCl 6.40403 0.00153 0.14486 0.04321 0.18807 6.59210 clcxo 1.91986 -0.00939 0.00000 0.00000 0.00000 1.91986 Item Value Threshold Converged? Maximum Force 0.005255 0.000450 NO RMS Force 0.002234 0.000300 NO Maximum Displacement 0.188070 0.001800 NO RMS Displacement 0.050624 0.001200 NO Predicted change in Energy=-3.949289D-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 1.431209( 1) 3 3 H 1 1.093164( 2) 2 111.412( 8) 4 4 H 1 1.090133( 3) 2 111.964( 9) 3 120.164( 14) 0 5 5 H 1 1.092937( 4) 2 105.957( 10) 3 -118.745( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.488389( 6) 6 102.170( 12) 2 110.000( 17) 0 8 7 H 2 0.961165( 7) 1 104.008( 13) 3 -70.059( 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 1.431209 3 1 1.017712 0.000000 -0.399087 4 1 -0.508008 -0.874109 -0.407739 5 1 -0.505356 0.921332 -0.300458 6 -1 -1.000000 0.000000 0.000000 7 17 0.735389 -3.204346 -1.166287 8 1 0.318052 -0.876670 1.663867 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431209 0.000000 3 H 1.093164 2.094211 0.000000 4 H 1.090133 2.098540 1.758398 0.000000 5 H 1.092937 2.025564 1.782783 1.798644 0.000000 6 X 1.000000 1.745955 2.056801 1.082762 1.088026 7 Cl 3.488389 4.189942 3.306983 2.747988 4.394351 8 H 1.907397 0.961165 2.348160 2.230232 2.787362 6 7 8 6 X 0.000000 7 Cl 3.826177 0.000000 8 H 2.296577 3.688091 0.000000 Interatomic angles: O2-C1-H3=111.4122 O2-C1-H4=111.9642 H3-C1-H4=107.2951 O2-C1-H5=105.9566 H3-C1-H5=109.2752 H4-C1-H5=110.9554 O2-C1-X6= 90. H3-C1-X6=158.5878 H4-C1-X6= 62.2247 H5-C1-X6= 62.459 O2-C1-Cl7=109.532 H3-C1-Cl7= 71.4388 H4-C1-Cl7= 40.2389 H5-C1-Cl7=141.2524 X6-C1-Cl7=102.1699 C1-O2-H8=104.0081 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 -1.502706 0.650189 0.002728 2 8 -2.244963 -0.573377 -0.014592 3 1 -1.102557 0.860169 0.998116 4 1 -0.658952 0.625037 -0.687082 5 1 -2.210888 1.435167 -0.274399 6 17 1.913102 -0.057688 -0.001620 7 1 -1.574403 -1.253801 0.091282 ---------------------------------------------------------- Rotational constants (GHZ): 30.1875147 2.0580009 1.9499491 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 83.3418350185 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.728D-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) = -574.654958854 A.U. after 10 cycles Convg = 0.3418D-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= 37006992 words. Actual scratch disk usage= 36546972 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 = 0.1929325318D-01 E2= -0.6985866425D-01 alpha-beta T2 = 0.1163667743D+00 E2= -0.4545909181D+00 beta-beta T2 = 0.1929325318D-01 E2= -0.6985866425D-01 ANorm= 0.1074687527D+01 E2 = -0.5943082466D+00 EUMP2 = -0.57524926710013D+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= 2.98D-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 -0.001266344 0.004676516 -0.001297028 2 8 0.001442666 -0.003748196 0.000066645 3 1 -0.000116832 -0.000304828 -0.000081444 4 1 0.000486895 0.000479307 -0.000189168 5 1 -0.000418716 -0.000242334 -0.000631820 6 17 0.000091817 -0.000498975 0.001331119 7 1 -0.000219487 -0.000361491 0.000801696 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676516 RMS 0.001470184 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000868( 1) 3 H 1 -0.000079( 2) 2 0.000245( 8) 4 H 1 -0.000540( 3) 2 0.000869( 9) 3 -0.000344( 14) 0 5 H 1 0.000163( 4) 2 0.001261( 10) 3 -0.000960( 15) 0 X 1 0.000000( 5) 2 0.002052( 11) 3 0.000137( 16) 0 6 Cl 1 0.000033( 6) 6 0.000573( 12) 2 -0.009160( 17) 0 7 H 2 0.000451( 7) 1 0.001296( 13) 3 -0.000581( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009160093 RMS 0.002299922 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 3 4 Trust test= 7.40D-01 RLast= 1.96D-01 DXMaxT set to 4.24D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.40269 hoc -0.00031 0.16054 hcoh1 0.13656 0.00010 0.36773 hcoh2 0.07392 -0.00005 -0.11405 0.29717 hoch -0.01280 0.00080 0.01372 0.01379 0.05383 ch1 -0.00006 -0.00008 0.00000 -0.00002 0.00012 ch2 -0.00019 -0.00068 -0.00007 -0.00001 0.00058 ch3 0.00014 0.00025 0.00002 0.00002 -0.00033 ho 0.00011 0.00012 0.00002 0.00012 0.00000 hco1 0.03391 -0.00003 -0.05977 0.06216 0.00013 hco2 -0.02378 0.00054 -0.00212 -0.07170 -0.00010 hco3 -0.08329 0.00051 0.07963 -0.06852 -0.00016 CO -0.00017 0.00041 0.00009 0.00002 0.00035 CCl -0.00952 -0.00297 0.00143 0.00075 0.00694 clcxo -0.05759 -0.00034 -0.00134 -0.06383 -0.00139 ch1 ch2 ch3 ho hco1 ch1 0.34672 ch2 0.00003 0.34723 ch3 0.00000 -0.00015 0.34199 ho 0.00001 -0.00004 0.00000 0.53835 hco1 0.00001 0.00002 -0.00001 -0.00004 0.29154 hco2 -0.00003 -0.00047 0.00014 0.00003 0.07876 hco3 -0.00001 -0.00039 0.00010 -0.00006 0.04645 CO -0.00005 -0.00049 0.00017 0.00006 -0.00003 CCl -0.00060 -0.00342 0.00175 0.00011 -0.00051 clcxo 0.00002 0.00038 -0.00012 0.00005 0.05236 hco2 hco3 CO CCl clcxo hco2 0.30638 hco3 0.06426 0.40310 CO 0.00038 0.00033 0.42199 CCl 0.00109 0.00160 -0.00089 0.01056 clcxo 0.05980 0.14755 -0.00023 0.00142 0.43860 Eigenvalues --- 0.00919 0.04719 0.12319 0.15606 0.16062 Eigenvalues --- 0.29395 0.34200 0.34672 0.34727 0.40785 Eigenvalues --- 0.42200 0.53013 0.53835 0.565301000.00000 RFO step: Lambda=-3.46227169D-05. Quartic linear search produced a step of -0.00777. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.78320 0.00057 -0.00007 0.00507 0.00500 1.78820 hoc 1.81528 0.00130 0.00011 0.00825 0.00836 1.82364 hcoh1 2.09726 -0.00034 0.00003 -0.00496 -0.00493 2.09233 hcoh2 -2.07249 -0.00096 0.00007 -0.00457 -0.00451 -2.07700 hoch -1.22277 -0.00058 0.00036 -0.00961 -0.00926 -1.23202 ch1 2.06578 -0.00008 -0.00001 -0.00018 -0.00019 2.06559 ch2 2.06005 -0.00054 -0.00014 -0.00122 -0.00135 2.05870 ch3 2.06535 0.00016 0.00005 0.00033 0.00037 2.06573 ho 1.81634 0.00045 0.00000 0.00083 0.00083 1.81717 hco1 1.94451 0.00024 -0.00003 -0.00077 -0.00080 1.94371 hco2 1.95414 0.00087 0.00010 0.00128 0.00138 1.95553 hco3 1.84929 0.00126 0.00004 0.00411 0.00415 1.85344 CO 2.70459 0.00087 0.00006 0.00201 0.00208 2.70667 CCl 6.59210 0.00003 -0.00146 0.01710 0.01564 6.60774 clcxo 1.91986 -0.00916 0.00000 0.00000 0.00000 1.91986 Item Value Threshold Converged? Maximum Force 0.001296 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.015642 0.001800 NO RMS Displacement 0.005753 0.001200 NO Predicted change in Energy=-1.732120D-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 1.432309( 1) 3 3 H 1 1.093061( 2) 2 111.367( 8) 4 4 H 1 1.089417( 3) 2 112.043( 9) 3 119.882( 14) 0 5 5 H 1 1.093136( 4) 2 106.194( 10) 3 -119.003( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.496666( 6) 6 102.456( 12) 2 110.000( 17) 0 8 7 H 2 0.961604( 7) 1 104.487( 13) 3 -70.590( 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 1.432309 3 1 1.017933 0.000000 -0.398240 4 1 -0.503085 -0.875535 -0.408867 5 1 -0.508987 0.918113 -0.304871 6 -1 -1.000000 0.000000 0.000000 7 17 0.754209 -3.208447 -1.167779 8 1 0.309408 -0.878113 1.672862 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432309 0.000000 3 H 1.093061 2.094540 0.000000 4 H 1.089417 2.099902 1.755042 0.000000 5 H 1.093136 2.029728 1.784134 1.796670 0.000000 6 X 1.000000 1.746857 2.056854 1.086581 1.084883 7 Cl 3.496666 4.198026 3.309966 2.756667 4.400997 8 H 1.914493 0.961604 2.358506 2.234669 2.794213 6 7 8 6 X 0.000000 7 Cl 3.838631 0.000000 8 H 2.298717 3.701019 0.000000 Interatomic angles: O2-C1-H3=111.3666 O2-C1-H4=112.0433 H3-C1-H4=107.0566 O2-C1-H5=106.1943 H3-C1-H5=109.3906 H4-C1-H5=110.8121 O2-C1-X6= 90. H3-C1-X6=158.6334 H4-C1-X6= 62.4971 H5-C1-X6= 62.2496 O2-C1-Cl7=109.5099 H3-C1-Cl7= 71.1831 H4-C1-Cl7= 40.256 H5-C1-Cl7=141.0732 X6-C1-Cl7=102.4562 C1-O2-H8=104.4868 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 -1.506805 0.651189 0.002421 2 8 -2.248943 -0.573762 -0.012959 3 1 -1.102508 0.859418 0.996387 4 1 -0.663558 0.627041 -0.686913 5 1 -2.212510 1.438699 -0.274622 6 17 1.917235 -0.057761 -0.001517 7 1 -1.582038 -1.260248 0.080082 ---------------------------------------------------------- Rotational constants (GHZ): 30.1067105 2.0495311 1.9419172 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 83.2204410682 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.738D-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) = -574.655046041 A.U. after 9 cycles Convg = 0.4478D-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= 36993045 words. Actual scratch disk usage= 36533206 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 = 0.1929039681D-01 E2= -0.6984186634D-01 alpha-beta T2 = 0.1163701543D+00 E2= -0.4545557199D+00 beta-beta T2 = 0.1929039681D-01 E2= -0.6984186634D-01 ANorm= 0.1074686442D+01 E2 = -0.5942394526D+00 EUMP2 = -0.57524928549369D+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= 2.56D-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 -0.000546503 0.003834946 -0.000686369 2 8 0.000903057 -0.003248981 -0.000210616 3 1 -0.000029076 0.000030084 -0.000045677 4 1 0.000038296 -0.000061823 -0.000067700 5 1 -0.000172521 -0.000218936 -0.000017303 6 17 0.000039135 -0.000411066 0.001333581 7 1 -0.000232388 0.000075776 -0.000305917 ------------------------------------------------------------------- Cartesian Forces: Max 0.003834946 RMS 0.001176887 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000517( 1) 3 H 1 -0.000010( 2) 2 0.000110( 8) 4 H 1 0.000057( 3) 2 0.000103( 9) 3 -0.000122( 14) 0 5 H 1 -0.000099( 4) 2 0.000096( 10) 3 -0.000510( 15) 0 X 1 0.000000( 5) 2 0.001987( 11) 3 0.000349( 16) 0 6 Cl 1 -0.000060( 6) 6 0.000352( 12) 2 -0.008993( 17) 0 7 H 2 -0.000220( 7) 1 -0.000471( 13) 3 -0.000341( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008992750 RMS 0.002186325 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 3 4 5 Trust test= 1.06D+00 RLast= 2.23D-02 DXMaxT set to 4.24D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.39932 hoc -0.00046 0.16873 hcoh1 0.13876 -0.00137 0.36660 hcoh2 0.07793 0.00165 -0.11699 0.29268 hoch -0.00779 -0.00109 0.01101 0.00745 0.04747 ch1 0.00003 -0.00010 -0.00007 -0.00014 -0.00004 ch2 -0.00022 -0.00195 0.00012 -0.00022 0.00076 ch3 0.00057 0.00126 -0.00044 -0.00030 -0.00118 ho 0.00096 0.00238 -0.00099 -0.00049 -0.00182 hco1 0.03360 -0.00125 -0.05933 0.06230 0.00096 hco2 -0.02459 0.00060 -0.00154 -0.07073 0.00130 hco3 -0.08500 0.00202 0.08048 -0.06619 0.00209 CO 0.00185 0.00578 -0.00226 -0.00142 -0.00392 CCl -0.01579 0.00503 0.00314 0.00965 0.01207 clcxo -0.06190 -0.00748 0.00290 -0.05994 0.00665 ch1 ch2 ch3 ho hco1 ch1 0.34672 ch2 0.00005 0.34748 ch3 -0.00002 -0.00032 0.34206 ho -0.00003 -0.00039 0.00016 0.53872 hco1 0.00002 0.00018 -0.00011 -0.00030 0.29169 hco2 -0.00002 -0.00057 0.00028 0.00026 0.07870 hco3 0.00003 -0.00069 0.00052 0.00080 0.04607 CO -0.00013 -0.00133 0.00056 0.00095 -0.00064 CCl -0.00039 -0.00409 0.00338 0.00373 -0.00264 clcxo 0.00019 0.00150 -0.00043 -0.00067 0.05304 hco2 hco3 CO CCl clcxo hco2 0.30628 hco3 0.06392 0.40256 CO 0.00096 0.00239 0.42414 CCl -0.00119 -0.00042 0.00759 0.01406 clcxo 0.05864 0.14400 -0.00199 -0.01241 0.43860 Eigenvalues --- 0.00840 0.04602 0.11320 0.15616 0.16916 Eigenvalues --- 0.29365 0.34208 0.34672 0.34756 0.40740 Eigenvalues --- 0.42457 0.53006 0.53879 0.564751000.00000 RFO step: Lambda=-8.43129007D-06. Quartic linear search produced a step of 0.06259. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.78820 0.00035 0.00031 0.00275 0.00306 1.79126 hoc 1.82364 -0.00047 0.00052 -0.00374 -0.00322 1.82042 hcoh1 2.09233 -0.00012 -0.00031 -0.00242 -0.00273 2.08960 hcoh2 -2.07700 -0.00051 -0.00028 -0.00359 -0.00388 -2.08088 hoch -1.23202 -0.00034 -0.00058 -0.00851 -0.00908 -1.24111 ch1 2.06559 -0.00001 -0.00001 -0.00001 -0.00002 2.06556 ch2 2.05870 0.00006 -0.00008 0.00040 0.00031 2.05901 ch3 2.06573 -0.00010 0.00002 -0.00047 -0.00045 2.06528 ho 1.81717 -0.00022 0.00005 -0.00059 -0.00054 1.81663 hco1 1.94371 0.00011 -0.00005 0.00048 0.00043 1.94414 hco2 1.95553 0.00010 0.00009 -0.00061 -0.00052 1.95500 hco3 1.85344 0.00010 0.00026 0.00066 0.00092 1.85436 CO 2.70667 -0.00052 0.00013 -0.00169 -0.00156 2.70511 CCl 6.60774 -0.00006 0.00098 0.01146 0.01244 6.62018 clcxo 1.91986 -0.00899 0.00000 0.00000 0.00000 1.91986 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.012440 0.001800 NO RMS Displacement 0.004350 0.001200 NO Predicted change in Energy=-4.277644D-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 1.431484( 1) 3 3 H 1 1.093050( 2) 2 111.391( 8) 4 4 H 1 1.089582( 3) 2 112.013( 9) 3 119.725( 14) 0 5 5 H 1 1.092898( 4) 2 106.247( 10) 3 -119.225( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.503249( 6) 6 102.632( 12) 2 110.000( 17) 0 8 7 H 2 0.961320( 7) 1 104.302( 13) 3 -71.110( 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 1.431484 3 1 1.017752 0.000000 -0.398670 4 1 -0.500874 -0.877225 -0.408401 5 1 -0.512293 0.915688 -0.305771 6 -1 -1.000000 0.000000 0.000000 7 17 0.766092 -3.212300 -1.169182 8 1 0.301578 -0.881356 1.668965 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431484 0.000000 3 H 1.093050 2.094107 0.000000 4 H 1.089582 2.098946 1.753809 0.000000 5 H 1.092898 2.029528 1.785541 1.795884 0.000000 6 X 1.000000 1.746181 2.056760 1.088780 1.081591 7 Cl 3.503249 4.203478 3.312988 2.763434 4.406817 8 H 1.911330 0.961320 2.358985 2.226971 2.791297 6 7 8 6 X 0.000000 7 Cl 3.847719 0.000000 8 H 2.292671 3.701912 0.000000 Interatomic angles: O2-C1-H3=111.3911 O2-C1-H4=112.0134 H3-C1-H4=106.9368 O2-C1-H5=106.2471 H3-C1-H5=109.5368 H4-C1-H5=110.745 O2-C1-X6= 90. H3-C1-X6=158.6089 H4-C1-X6= 62.6327 H5-C1-X6= 62.047 O2-C1-Cl7=109.4961 H3-C1-Cl7= 71.0137 H4-C1-Cl7= 40.2878 H5-C1-Cl7=141.0232 X6-C1-Cl7=102.6315 C1-O2-H8=104.3022 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 -1.510689 0.650798 0.002213 2 8 -2.251395 -0.574076 -0.011380 3 1 -1.103451 0.859435 0.994879 4 1 -0.667858 0.626068 -0.687870 5 1 -2.216049 1.437783 -0.276260 6 17 1.920208 -0.057498 -0.001418 7 1 -1.580889 -1.258000 0.071117 ---------------------------------------------------------- Rotational constants (GHZ): 30.1315857 2.0434701 1.9365386 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 83.1725523034 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.731D-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) = -574.655086400 A.U. after 9 cycles Convg = 0.4421D-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= 36993045 words. Actual scratch disk usage= 36533220 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 = 0.1928508671D-01 E2= -0.6983842143D-01 alpha-beta T2 = 0.1163398698D+00 E2= -0.4545260604D+00 beta-beta T2 = 0.1928508671D-01 E2= -0.6983842143D-01 ANorm= 0.1074667411D+01 E2 = -0.5942029032D+00 EUMP2 = -0.57524928930305D+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= 5.29D-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 -0.000694978 0.003477679 -0.001273297 2 8 0.000814769 -0.003290200 0.000003042 3 1 -0.000007341 0.000280022 -0.000055592 4 1 -0.000021657 -0.000009764 -0.000067541 5 1 -0.000050415 -0.000025221 -0.000129106 6 17 -0.000004062 -0.000332555 0.001367256 7 1 -0.000036315 -0.000099962 0.000155238 ------------------------------------------------------------------- Cartesian Forces: Max 0.003477679 RMS 0.001150771 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000158( 1) 3 H 1 0.000013( 2) 2 0.000112( 8) 4 H 1 0.000043( 3) 2 0.000114( 9) 3 0.000027( 14) 0 5 H 1 0.000039( 4) 2 0.000254( 10) 3 -0.000112( 15) 0 X 1 0.000000( 5) 2 0.001970( 11) 3 0.000506( 16) 0 6 Cl 1 -0.000152( 6) 6 0.000198( 12) 2 -0.009035( 17) 0 7 H 2 0.000119( 7) 1 0.000236( 13) 3 -0.000117( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009034503 RMS 0.002186311 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 3 4 5 6 Trust test= 8.91D-01 RLast= 1.68D-02 DXMaxT set to 4.24D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.39571 hoc -0.00131 0.17172 hcoh1 0.14038 -0.00042 0.36669 hcoh2 0.08141 0.00326 -0.11827 0.28951 hoch -0.00215 0.00222 0.01025 0.00291 0.04192 ch1 -0.00001 -0.00008 0.00000 -0.00009 0.00017 ch2 -0.00051 -0.00243 0.00046 -0.00002 0.00166 ch3 0.00055 0.00180 -0.00032 -0.00015 -0.00075 ho 0.00058 0.00329 -0.00058 0.00009 -0.00021 hco1 0.03262 -0.00133 -0.05850 0.06333 0.00338 hco2 -0.02554 0.00122 -0.00064 -0.06950 0.00374 hco3 -0.08777 0.00260 0.08219 -0.06316 0.00768 CO 0.00185 0.00784 -0.00202 -0.00102 -0.00243 CCl -0.02042 -0.00174 0.00113 0.01165 0.01216 clcxo -0.06264 -0.00933 0.00375 -0.05925 0.00723 ch1 ch2 ch3 ho hco1 ch1 0.34672 ch2 0.00005 0.34762 ch3 -0.00002 -0.00040 0.34216 ho -0.00003 -0.00059 0.00032 0.53890 hco1 0.00003 0.00022 -0.00009 -0.00035 0.29161 hco2 0.00001 -0.00060 0.00043 0.00053 0.07866 hco3 0.00002 -0.00099 0.00072 0.00091 0.04550 CO -0.00014 -0.00177 0.00090 0.00142 -0.00065 CCl -0.00079 -0.00537 0.00224 0.00032 -0.00593 clcxo 0.00027 0.00228 -0.00068 -0.00079 0.05329 hco2 hco3 CO CCl clcxo hco2 0.30635 hco3 0.06363 0.40098 CO 0.00158 0.00314 0.42525 CCl -0.00463 -0.00719 0.00297 0.02295 clcxo 0.05802 0.14306 -0.00258 -0.00991 0.43860 Eigenvalues --- 0.01391 0.04411 0.10586 0.15618 0.17213 Eigenvalues --- 0.29357 0.34214 0.34672 0.34773 0.40689 Eigenvalues --- 0.42571 0.52992 0.53895 0.564271000.00000 RFO step: Lambda=-1.51724541D-06. Quartic linear search produced a step of -0.07877. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.79126 0.00020 -0.00024 0.00080 0.00056 1.79182 hoc 1.82042 0.00024 0.00025 0.00103 0.00129 1.82170 hcoh1 2.08960 0.00003 0.00022 -0.00053 -0.00032 2.08928 hcoh2 -2.08088 -0.00011 0.00031 -0.00063 -0.00033 -2.08120 hoch -1.24111 -0.00012 0.00072 -0.00209 -0.00138 -1.24249 ch1 2.06556 0.00001 0.00000 0.00003 0.00003 2.06559 ch2 2.05901 0.00004 -0.00002 0.00009 0.00007 2.05908 ch3 2.06528 0.00004 0.00004 0.00009 0.00013 2.06540 ho 1.81663 0.00012 0.00004 0.00016 0.00020 1.81684 hco1 1.94414 0.00011 -0.00003 0.00015 0.00011 1.94425 hco2 1.95500 0.00011 0.00004 0.00007 0.00011 1.95511 hco3 1.85436 0.00025 -0.00007 0.00072 0.00065 1.85501 CO 2.70511 0.00016 0.00012 0.00023 0.00035 2.70547 CCl 6.62018 -0.00015 -0.00098 -0.00381 -0.00479 6.61539 clcxo 1.91986 -0.00903 0.00000 0.00000 0.00000 1.91986 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.004791 0.001800 NO RMS Displacement 0.001358 0.001200 NO Predicted change in Energy=-7.866424D-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 1.431671( 1) 3 3 H 1 1.093064( 2) 2 111.398( 8) 4 4 H 1 1.089618( 3) 2 112.020( 9) 3 119.707( 14) 0 5 5 H 1 1.092965( 4) 2 106.284( 10) 3 -119.244( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500714( 6) 6 102.663( 12) 2 110.000( 17) 0 8 7 H 2 0.961428( 7) 1 104.376( 13) 3 -71.189( 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 1.431671 3 1 1.017721 0.000000 -0.398790 4 1 -0.500589 -0.877375 -0.408523 5 1 -0.512526 0.915403 -0.306474 6 -1 -1.000000 0.000000 0.000000 7 17 0.767441 -3.209574 -1.168189 8 1 0.300297 -0.881581 1.670377 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431671 0.000000 3 H 1.093064 2.094360 0.000000 4 H 1.089618 2.099211 1.753609 0.000000 5 H 1.092965 2.030220 1.785537 1.795720 0.000000 6 X 1.000000 1.746333 2.056753 1.089077 1.081444 7 Cl 3.500714 4.201143 3.309982 2.761185 4.404124 8 H 1.912465 0.961428 2.360791 2.227837 2.792449 6 7 8 6 X 0.000000 7 Cl 3.845761 0.000000 8 H 2.293058 3.700707 0.000000 Interatomic angles: O2-C1-H3=111.3976 O2-C1-H4=112.0195 H3-C1-H4=106.9157 O2-C1-H5=106.2844 H3-C1-H5=109.5304 H4-C1-H5=110.722 O2-C1-X6= 90. H3-C1-X6=158.6024 H4-C1-X6= 62.6505 H5-C1-X6= 62.035 O2-C1-Cl7=109.4935 H3-C1-Cl7= 70.9823 H4-C1-Cl7= 40.3021 H5-C1-Cl7=140.9973 X6-C1-Cl7=102.6635 C1-O2-H8=104.3759 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 -1.509335 0.650939 0.002155 2 8 -2.250352 -0.573968 -0.011137 3 1 -1.101481 0.859541 0.994592 4 1 -0.666630 0.626110 -0.688132 5 1 -2.214156 1.438552 -0.276173 6 17 1.918924 -0.057594 -0.001398 7 1 -1.580618 -1.259005 0.069645 ---------------------------------------------------------- Rotational constants (GHZ): 30.1223383 2.0460438 1.9388035 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 83.1947908399 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.731D-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) = -574.655074979 A.U. after 8 cycles Convg = 0.3295D-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= 36993045 words. Actual scratch disk usage= 36533206 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 = 0.1928689396D-01 E2= -0.6984018679D-01 alpha-beta T2 = 0.1163488528D+00 E2= -0.4545351252D+00 beta-beta T2 = 0.1928689396D-01 E2= -0.6984018679D-01 ANorm= 0.1074673272D+01 E2 = -0.5942154988D+00 EUMP2 = -0.57524929047738D+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= 2.97D-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 -0.000666881 0.003342950 -0.001234218 2 8 0.000769092 -0.003235481 -0.000039807 3 1 -0.000010507 0.000284466 -0.000016109 4 1 -0.000011847 0.000004364 -0.000020303 5 1 -0.000030033 -0.000029330 -0.000010629 6 17 0.000001969 -0.000363730 0.001358401 7 1 -0.000051794 -0.000003240 -0.000037336 ------------------------------------------------------------------- Cartesian Forces: Max 0.003342950 RMS 0.001118463 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000077( 1) 3 H 1 -0.000004( 2) 2 0.000039( 8) 4 H 1 0.000010( 3) 2 0.000037( 9) 3 0.000024( 14) 0 5 H 1 -0.000008( 4) 2 0.000027( 10) 3 -0.000080( 15) 0 X 1 0.000000( 5) 2 0.001974( 11) 3 0.000516( 16) 0 6 Cl 1 -0.000119( 6) 6 0.000191( 12) 2 -0.009042( 17) 0 7 H 2 -0.000022( 7) 1 -0.000060( 13) 3 -0.000088( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009041949 RMS 0.002185814 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 3 4 5 6 7 Trust test= 1.49D+00 RLast= 5.26D-03 DXMaxT set to 4.24D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.38664 hoc -0.00406 0.17746 hcoh1 0.14316 -0.00206 0.36769 hcoh2 0.08770 0.00425 -0.11944 0.28541 hoch 0.01109 0.00077 0.01069 -0.00388 0.03274 ch1 0.00000 0.00006 -0.00004 -0.00013 0.00007 ch2 -0.00096 -0.00282 0.00079 0.00018 0.00270 ch3 0.00037 0.00249 -0.00051 -0.00008 -0.00095 ho 0.00046 0.00492 -0.00099 0.00004 -0.00080 hco1 0.03086 -0.00203 -0.05764 0.06467 0.00657 hco2 -0.02708 0.00092 0.00021 -0.06806 0.00663 hco3 -0.09253 0.00420 0.08258 -0.06015 0.01186 CO 0.00291 0.01174 -0.00354 -0.00207 -0.00614 CCl -0.00553 -0.00298 0.00108 0.00445 0.00129 clcxo -0.06551 -0.01354 0.00615 -0.05677 0.01332 ch1 ch2 ch3 ho hco1 ch1 0.34672 ch2 0.00007 0.34780 ch3 -0.00001 -0.00047 0.34223 ho -0.00001 -0.00067 0.00048 0.53924 hco1 0.00004 0.00028 -0.00017 -0.00043 0.29137 hco2 0.00002 -0.00060 0.00043 0.00063 0.07841 hco3 0.00010 -0.00118 0.00090 0.00150 0.04447 CO -0.00011 -0.00201 0.00130 0.00219 -0.00067 CCl -0.00105 -0.00483 0.00195 -0.00106 -0.00319 clcxo 0.00031 0.00285 -0.00108 -0.00126 0.05324 hco2 hco3 CO CCl clcxo hco2 0.30611 hco3 0.06271 0.39965 CO 0.00193 0.00509 0.42687 CCl -0.00183 -0.00359 -0.00197 0.00485 clcxo 0.05728 0.14038 -0.00363 -0.00219 0.43860 Eigenvalues --- 0.00402 0.03152 0.09062 0.15626 0.17748 Eigenvalues --- 0.29358 0.34221 0.34672 0.34793 0.40450 Eigenvalues --- 0.42783 0.52867 0.53937 0.564041000.00000 RFO step: Lambda=-2.98249686D-06. Quartic linear search produced a step of 0.83802. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.79182 0.00019 0.00047 -0.00017 0.00030 1.79211 hoc 1.82170 -0.00006 0.00108 -0.00204 -0.00096 1.82074 hcoh1 2.08928 0.00002 -0.00027 0.00040 0.00014 2.08942 hcoh2 -2.08120 -0.00008 -0.00027 0.00031 0.00004 -2.08116 hoch -1.24249 -0.00009 -0.00116 -0.00092 -0.00208 -1.24457 ch1 2.06559 0.00000 0.00002 -0.00012 -0.00010 2.06550 ch2 2.05908 0.00001 0.00006 -0.00037 -0.00032 2.05876 ch3 2.06540 -0.00001 0.00011 0.00001 0.00011 2.06552 ho 1.81684 -0.00002 0.00017 -0.00028 -0.00011 1.81673 hco1 1.94425 0.00004 0.00009 -0.00020 -0.00011 1.94415 hco2 1.95511 0.00004 0.00009 0.00004 0.00013 1.95524 hco3 1.85501 0.00003 0.00055 -0.00061 -0.00006 1.85495 CO 2.70547 -0.00008 0.00030 -0.00069 -0.00039 2.70507 CCl 6.61539 -0.00012 -0.00402 -0.02177 -0.02579 6.58960 clcxo 1.91986 -0.00904 0.00000 0.00000 0.00000 1.91986 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.025789 0.001800 NO RMS Displacement 0.006687 0.001200 NO Predicted change in Energy=-1.797393D-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 1.431463( 1) 3 3 H 1 1.093014( 2) 2 111.391( 8) 4 4 H 1 1.089450( 3) 2 112.027( 9) 3 119.715( 14) 0 5 5 H 1 1.093025( 4) 2 106.281( 10) 3 -119.242( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.487067( 6) 6 102.680( 12) 2 110.000( 17) 0 8 7 H 2 0.961370( 7) 1 104.321( 13) 3 -71.309( 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 1.431463 3 1 1.017716 0.000000 -0.398663 4 1 -0.500604 -0.877126 -0.408592 5 1 -0.512528 0.915489 -0.306429 6 -1 -1.000000 0.000000 0.000000 7 17 0.765458 -3.196849 -1.163558 8 1 0.298518 -0.882368 1.669256 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431463 0.000000 3 H 1.093014 2.094065 0.000000 4 H 1.089450 2.098989 1.753495 0.000000 5 H 1.093025 2.030042 1.785574 1.795563 0.000000 6 X 1.000000 1.746163 2.056724 1.088896 1.081503 7 Cl 3.487067 4.188066 3.296747 2.748454 4.390813 8 H 1.911571 0.961370 2.360532 2.226225 2.791669 6 7 8 6 X 0.000000 7 Cl 3.832826 0.000000 8 H 2.291537 3.687776 0.000000 Interatomic angles: O2-C1-H3=111.3914 O2-C1-H4=112.027 H3-C1-H4=106.9211 O2-C1-H5=106.2811 H3-C1-H5=109.5331 H4-C1-H5=110.7157 O2-C1-X6= 90. H3-C1-X6=158.6086 H4-C1-X6= 62.6451 H5-C1-X6= 62.0366 O2-C1-Cl7=109.4922 H3-C1-Cl7= 70.968 H4-C1-Cl7= 40.3256 H5-C1-Cl7=141.0095 X6-C1-Cl7=102.6805 C1-O2-H8=104.3207 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 -1.502346 0.650800 0.002066 2 8 -2.244255 -0.573329 -0.010834 3 1 -1.094089 0.859096 0.994345 4 1 -0.660044 0.625377 -0.688428 5 1 -2.206704 1.438953 -0.276138 6 17 1.911955 -0.057842 -0.001378 7 1 -1.574280 -1.258282 0.067932 ---------------------------------------------------------- Rotational constants (GHZ): 30.1504854 2.0601896 1.9516123 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 83.3543500970 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.721D-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) = -574.655011546 A.U. after 8 cycles Convg = 0.4480D-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= 37006992 words. Actual scratch disk usage= 36546958 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 = 0.1929249039D-01 E2= -0.6985587840D-01 alpha-beta T2 = 0.1163557451D+00 E2= -0.4545683660D+00 beta-beta T2 = 0.1929249039D-01 E2= -0.6985587840D-01 ANorm= 0.1074681686D+01 E2 = -0.5942801228D+00 EUMP2 = -0.57524929166926D+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= 5.34D-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 -0.000739904 0.003634892 -0.001363497 2 8 0.000747783 -0.003278778 0.000067835 3 1 -0.000007784 0.000261940 -0.000045404 4 1 -0.000023891 -0.000025631 -0.000034284 5 1 -0.000013593 -0.000006599 -0.000014320 6 17 0.000047621 -0.000519576 0.001331694 7 1 -0.000010231 -0.000066249 0.000057976 ------------------------------------------------------------------- Cartesian Forces: Max 0.003634892 RMS 0.001176359 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000126( 1) 3 H 1 0.000009( 2) 2 0.000093( 8) 4 H 1 0.000044( 3) 2 0.000039( 9) 3 0.000015( 14) 0 5 H 1 0.000005( 4) 2 0.000028( 10) 3 -0.000030( 15) 0 X 1 0.000000( 5) 2 0.002031( 11) 3 0.000464( 16) 0 6 Cl 1 0.000042( 6) 6 0.000259( 12) 2 -0.009187( 17) 0 7 H 2 0.000072( 7) 1 0.000075( 13) 3 -0.000054( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009187436 RMS 0.002221883 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 3 4 5 6 7 8 Trust test= 6.63D-01 RLast= 2.59D-02 DXMaxT set to 4.24D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.37878 hoc -0.00326 0.17996 hcoh1 0.14577 -0.00306 0.36860 hcoh2 0.09235 0.00380 -0.11958 0.28388 hoch 0.02230 -0.00202 0.01221 -0.00568 0.03115 ch1 0.00014 0.00004 -0.00006 -0.00021 -0.00004 ch2 -0.00102 -0.00322 0.00110 0.00018 0.00346 ch3 0.00066 0.00280 -0.00072 -0.00023 -0.00153 ho 0.00076 0.00562 -0.00123 -0.00016 -0.00125 hco1 0.02990 -0.00227 -0.05691 0.06550 0.00894 hco2 -0.02772 0.00109 0.00062 -0.06732 0.00780 hco3 -0.09405 0.00534 0.08186 -0.06004 0.01020 CO 0.00416 0.01320 -0.00417 -0.00264 -0.00761 CCl 0.00487 -0.00199 0.00232 0.00216 -0.00084 clcxo -0.06623 -0.01554 0.00701 -0.05609 0.01383 ch1 ch2 ch3 ho hco1 ch1 0.34673 ch2 0.00011 0.34811 ch3 -0.00003 -0.00057 0.34226 ho -0.00001 -0.00071 0.00052 0.53937 hco1 0.00008 0.00052 -0.00024 -0.00046 0.29138 hco2 0.00003 -0.00057 0.00045 0.00072 0.07828 hco3 0.00011 -0.00125 0.00102 0.00179 0.04393 CO -0.00014 -0.00224 0.00141 0.00246 -0.00071 CCl -0.00078 -0.00305 0.00197 0.00091 0.00052 clcxo 0.00037 0.00342 -0.00125 -0.00142 0.05347 hco2 hco3 CO CCl clcxo hco2 0.30594 hco3 0.06232 0.40013 CO 0.00218 0.00569 0.42747 CCl 0.00017 -0.00188 0.00058 0.00655 clcxo 0.05679 0.13950 -0.00425 -0.00532 0.43860 Eigenvalues --- 0.00636 0.02768 0.08504 0.15632 0.17983 Eigenvalues --- 0.29332 0.34223 0.34672 0.34824 0.40382 Eigenvalues --- 0.42874 0.52830 0.53954 0.564161000.00000 RFO step: Lambda=-6.43467002D-07. Quartic linear search produced a step of -0.23242. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.79211 0.00026 -0.00007 0.00150 0.00144 1.79355 hoc 1.82074 0.00008 0.00022 0.00023 0.00045 1.82119 hcoh1 2.08942 0.00002 -0.00003 -0.00085 -0.00088 2.08854 hcoh2 -2.08116 -0.00003 -0.00001 -0.00101 -0.00102 -2.08218 hoch -1.24457 -0.00005 0.00048 -0.00312 -0.00264 -1.24721 ch1 2.06550 0.00001 0.00002 0.00002 0.00004 2.06553 ch2 2.05876 0.00004 0.00007 0.00015 0.00022 2.05898 ch3 2.06552 0.00000 -0.00003 -0.00002 -0.00004 2.06547 ho 1.81673 0.00007 0.00003 0.00008 0.00010 1.81683 hco1 1.94415 0.00009 0.00002 0.00022 0.00024 1.94439 hco2 1.95524 0.00004 -0.00003 -0.00004 -0.00007 1.95517 hco3 1.85495 0.00003 0.00001 0.00050 0.00052 1.85547 CO 2.70507 0.00013 0.00009 0.00009 0.00018 2.70525 CCl 6.58960 0.00004 0.00599 0.00000 0.00599 6.59559 clcxo 1.91986 -0.00919 0.00000 0.00000 0.00000 1.91986 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.005993 0.001800 NO RMS Displacement 0.001777 0.001200 NO Predicted change in Energy=-4.421548D-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 1.431557( 1) 3 3 H 1 1.093034( 2) 2 111.405( 8) 4 4 H 1 1.089567( 3) 2 112.023( 9) 3 119.664( 14) 0 5 5 H 1 1.093002( 4) 2 106.311( 10) 3 -119.300( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.490238( 6) 6 102.763( 12) 2 110.000( 17) 0 8 7 H 2 0.961424( 7) 1 104.346( 13) 3 -71.460( 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 1.431557 3 1 1.017639 0.000000 -0.398915 4 1 -0.499900 -0.877684 -0.408568 5 1 -0.513372 0.914809 -0.306964 6 -1 -1.000000 0.000000 0.000000 7 17 0.771041 -3.198719 -1.164239 8 1 0.296169 -0.883102 1.669783 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431557 0.000000 3 H 1.093034 2.094330 0.000000 4 H 1.089567 2.099115 1.753096 0.000000 5 H 1.093002 2.030488 1.785869 1.795421 0.000000 6 X 1.000000 1.746240 2.056697 1.089659 1.080699 7 Cl 3.490238 4.190998 3.298232 2.752006 4.393831 8 H 1.912004 0.961424 2.362181 2.225600 2.792019 6 7 8 6 X 0.000000 7 Cl 3.837166 0.000000 8 H 2.290873 3.690429 0.000000 Interatomic angles: O2-C1-H3=111.4052 O2-C1-H4=112.0232 H3-C1-H4=106.8762 O2-C1-H5=106.3106 H3-C1-H5=109.56 H4-C1-H5=110.6954 O2-C1-X6= 90. H3-C1-X6=158.5948 H4-C1-X6= 62.6899 H5-C1-X6= 61.9858 O2-C1-Cl7=109.4856 H3-C1-Cl7= 70.888 H4-C1-Cl7= 40.361 H5-C1-Cl7=140.9996 X6-C1-Cl7=102.7627 C1-O2-H8=104.3464 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 -1.504030 0.650904 0.001957 2 8 -2.245637 -0.573524 -0.010300 3 1 -1.094377 0.859257 0.993671 4 1 -0.662064 0.625546 -0.689133 5 1 -2.208327 1.439154 -0.276038 6 17 1.913498 -0.057792 -0.001338 7 1 -1.575431 -1.258729 0.064898 ---------------------------------------------------------- Rotational constants (GHZ): 30.1393104 2.0570181 1.9487046 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 83.3166491386 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.722D-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) = -574.655024793 A.U. after 8 cycles Convg = 0.4613D-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= 37006992 words. Actual scratch disk usage= 36546986 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 = 0.1929154853D-01 E2= -0.6985236901D-01 alpha-beta T2 = 0.1163568430D+00 E2= -0.4545626324D+00 beta-beta T2 = 0.1929154853D-01 E2= -0.6985236901D-01 ANorm= 0.1074681320D+01 E2 = -0.5942673704D+00 EUMP2 = -0.57524929216323D+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= 5.73D-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 -0.000728379 0.003390911 -0.001380099 2 8 0.000710008 -0.003270258 0.000013027 3 1 -0.000005898 0.000323400 -0.000002091 4 1 -0.000030855 0.000016276 0.000008019 5 1 0.000016345 0.000019004 0.000030735 6 17 0.000029105 -0.000481938 0.001340380 7 1 0.000009674 0.000002605 -0.000009972 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390911 RMS 0.001139544 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000003( 1) 3 H 1 -0.000005( 2) 2 0.000008( 8) 4 H 1 -0.000002( 3) 2 -0.000016( 9) 3 0.000067( 14) 0 5 H 1 0.000000( 4) 2 -0.000066( 10) 3 0.000047( 15) 0 X 1 0.000000( 5) 2 0.002017( 11) 3 0.000526( 16) 0 6 Cl 1 0.000001( 6) 6 0.000195( 12) 2 -0.009163( 17) 0 7 H 2 -0.000002( 7) 1 -0.000018( 13) 3 0.000018( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009162507 RMS 0.002215439 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 3 4 5 6 7 8 9 Trust test= 1.12D+00 RLast= 6.88D-03 DXMaxT set to 4.24D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.36664 hoc -0.00299 0.18197 hcoh1 0.14762 -0.00397 0.37147 hcoh2 0.09607 0.00323 -0.11715 0.28564 hoch 0.03565 -0.00399 0.01784 -0.00204 0.03489 ch1 0.00023 0.00006 -0.00016 -0.00034 -0.00034 ch2 -0.00176 -0.00343 0.00095 -0.00006 0.00355 ch3 0.00094 0.00305 -0.00072 -0.00019 -0.00163 ho 0.00073 0.00623 -0.00146 -0.00031 -0.00142 hco1 0.02870 -0.00227 -0.05686 0.06569 0.00996 hco2 -0.02710 0.00143 0.00055 -0.06732 0.00712 hco3 -0.09447 0.00650 0.07978 -0.06181 0.00534 CO 0.00453 0.01442 -0.00443 -0.00275 -0.00773 CCl -0.00137 -0.00132 0.00006 0.00054 -0.00131 clcxo -0.06602 -0.01709 0.00719 -0.05617 0.01230 ch1 ch2 ch3 ho hco1 ch1 0.34673 ch2 0.00014 0.34825 ch3 -0.00004 -0.00062 0.34229 ho -0.00001 -0.00081 0.00058 0.53947 hco1 0.00010 0.00054 -0.00024 -0.00050 0.29130 hco2 0.00003 -0.00055 0.00048 0.00086 0.07833 hco3 0.00019 -0.00105 0.00104 0.00210 0.04396 CO -0.00016 -0.00252 0.00155 0.00269 -0.00077 CCl -0.00059 -0.00287 0.00197 0.00114 0.00050 clcxo 0.00044 0.00410 -0.00147 -0.00151 0.05377 hco2 hco3 CO CCl clcxo hco2 0.30589 hco3 0.06233 0.40165 CO 0.00247 0.00615 0.42806 CCl 0.00086 0.00032 0.00081 0.00615 clcxo 0.05627 0.13904 -0.00478 -0.00509 0.43860 Eigenvalues --- 0.00603 0.02883 0.08286 0.15644 0.18171 Eigenvalues --- 0.29326 0.34226 0.34672 0.34838 0.40312 Eigenvalues --- 0.42950 0.52734 0.53968 0.564271000.00000 RFO step: Lambda=-1.08311028D-07. Quartic linear search produced a step of 0.11876. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.79355 0.00020 0.00017 0.00043 0.00060 1.79415 hoc 1.82119 -0.00002 0.00005 -0.00015 -0.00009 1.82110 hcoh1 2.08854 0.00007 -0.00010 0.00004 -0.00007 2.08847 hcoh2 -2.08218 0.00005 -0.00012 0.00007 -0.00006 -2.08224 hoch -1.24721 0.00002 -0.00031 0.00028 -0.00003 -1.24724 ch1 2.06553 0.00000 0.00000 -0.00002 -0.00001 2.06552 ch2 2.05898 0.00000 0.00003 -0.00003 0.00000 2.05898 ch3 2.06547 0.00000 -0.00001 0.00000 0.00000 2.06547 ho 1.81683 0.00000 0.00001 -0.00002 0.00000 1.81682 hco1 1.94439 0.00001 0.00003 -0.00005 -0.00003 1.94436 hco2 1.95517 -0.00002 -0.00001 0.00000 0.00000 1.95517 hco3 1.85547 -0.00007 0.00006 -0.00008 -0.00002 1.85545 CO 2.70525 0.00000 0.00002 -0.00002 0.00000 2.70525 CCl 6.59559 0.00000 0.00071 -0.00051 0.00020 6.59579 clcxo 1.91986 -0.00916 0.00000 0.00000 0.00000 1.91986 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-5.979347D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 102.7627 -DE/DX = 0.0002 ! ! hoc 104.3464 -DE/DX = 0. ! ! hcoh1 119.6644 -DE/DX = 0.0001 ! ! hcoh2 -119.3002 -DE/DX = 0. ! ! hoch -71.4599 -DE/DX = 0. ! ! ch1 1.093 -DE/DX = 0. ! ! ch2 1.0896 -DE/DX = 0. ! ! ch3 1.093 -DE/DX = 0. ! ! ho 0.9614 -DE/DX = 0. ! ! hco1 111.4052 -DE/DX = 0. ! ! hco2 112.0232 -DE/DX = 0. ! ! hco3 106.3106 -DE/DX = -0.0001 ! ! CO 1.4316 -DE/DX = 0. ! ! CCl 3.4902 -DE/DX = 0. ! ! clcxo 110. -DE/DX = -0.0092 ! ------------------------------------------------------------------------ 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 1.431557( 1) 3 3 H 1 1.093034( 2) 2 111.405( 8) 4 4 H 1 1.089567( 3) 2 112.023( 9) 3 119.664( 14) 0 5 5 H 1 1.093002( 4) 2 106.311( 10) 3 -119.300( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.490238( 6) 6 102.763( 12) 2 110.000( 17) 0 8 7 H 2 0.961424( 7) 1 104.346( 13) 3 -71.460( 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 1.431557 3 1 1.017639 0.000000 -0.398915 4 1 -0.499900 -0.877684 -0.408568 5 1 -0.513372 0.914809 -0.306964 6 -1 -1.000000 0.000000 0.000000 7 17 0.771041 -3.198719 -1.164239 8 1 0.296169 -0.883102 1.669783 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431557 0.000000 3 H 1.093034 2.094330 0.000000 4 H 1.089567 2.099115 1.753096 0.000000 5 H 1.093002 2.030488 1.785869 1.795421 0.000000 6 X 1.000000 1.746240 2.056697 1.089659 1.080699 7 Cl 3.490238 4.190998 3.298232 2.752006 4.393831 8 H 1.912004 0.961424 2.362181 2.225600 2.792019 6 7 8 6 X 0.000000 7 Cl 3.837166 0.000000 8 H 2.290873 3.690429 0.000000 Interatomic angles: O2-C1-H3=111.4052 O2-C1-H4=112.0232 H3-C1-H4=106.8762 O2-C1-H5=106.3106 H3-C1-H5=109.56 H4-C1-H5=110.6954 O2-C1-X6= 90. H3-C1-X6=158.5948 H4-C1-X6= 62.6899 H5-C1-X6= 61.9858 O2-C1-Cl7=109.4856 H3-C1-Cl7= 70.888 H4-C1-Cl7= 40.361 H5-C1-Cl7=140.9996 X6-C1-Cl7=102.7627 C1-O2-H8=104.3464 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 -1.504030 0.650904 0.001957 2 8 -2.245637 -0.573524 -0.010300 3 1 -1.094377 0.859257 0.993671 4 1 -0.662064 0.625546 -0.689133 5 1 -2.208327 1.439154 -0.276038 6 17 1.913498 -0.057792 -0.001338 7 1 -1.575431 -1.258729 0.064898 ---------------------------------------------------------- Rotational constants (GHZ): 30.1393104 2.0570181 1.9487046 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 83.3166491386 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.51857 -20.42375 -11.12472 -10.24340 -7.71029 Alpha occ. eigenvalues -- -7.71025 -7.71023 -1.22113 -0.78078 -0.74971 Alpha occ. eigenvalues -- -0.55129 -0.47403 -0.45203 -0.37139 -0.31163 Alpha occ. eigenvalues -- -0.16733 -0.16644 -0.16631 Alpha virt. eigenvalues -- 0.18924 0.21776 0.22223 0.25029 0.29679 Alpha virt. eigenvalues -- 0.29875 0.29906 0.36413 0.37146 0.40877 Alpha virt. eigenvalues -- 0.41743 0.42892 0.44665 0.46041 0.47746 Alpha virt. eigenvalues -- 0.50033 0.57791 0.68209 0.69451 0.83491 Alpha virt. eigenvalues -- 0.83984 0.84824 0.86742 0.89259 0.97707 Alpha virt. eigenvalues -- 0.99305 1.02146 1.18663 1.31715 1.37096 Alpha virt. eigenvalues -- 1.37441 1.40502 1.45411 1.45468 1.45799 Alpha virt. eigenvalues -- 1.46637 1.48441 1.51088 1.56102 1.75472 Alpha virt. eigenvalues -- 1.82739 1.86682 1.91530 1.95016 1.96678 Alpha virt. eigenvalues -- 2.08320 2.10428 2.23108 2.44402 2.48548 Alpha virt. eigenvalues -- 2.56182 2.65414 2.83381 2.88733 2.90366 Alpha virt. eigenvalues -- 2.90679 2.93045 2.96486 2.98145 3.01867 Alpha virt. eigenvalues -- 3.15734 3.31125 3.47424 3.61382 3.70258 Alpha virt. eigenvalues -- 3.82217 4.29175 4.32091 4.44445 4.56917 Alpha virt. eigenvalues -- 5.68591 6.06795 6.30825 10.55231 25.20369 Alpha virt. eigenvalues -- 26.94500 26.95173 27.05657 51.72860 219.38173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.801038 0.131652 0.427234 0.440624 0.412047 -0.007134 2 O 0.131652 8.162237 -0.039716 -0.030785 -0.064630 -0.005904 3 H 0.427234 -0.039716 0.577050 -0.027586 -0.040373 -0.005461 4 H 0.440624 -0.030785 -0.027586 0.491552 -0.031409 -0.008354 5 H 0.412047 -0.064630 -0.040373 -0.031409 0.651681 0.002530 6 Cl -0.007134 -0.005904 -0.005461 -0.008354 0.002530 17.991801 7 H -0.014682 0.304215 -0.006605 -0.007833 0.009143 0.004412 7 1 C -0.014682 2 O 0.304215 3 H -0.006605 4 H -0.007833 5 H 0.009143 6 Cl 0.004412 7 H 0.441870 Total atomic charges: 1 1 C -0.190780 2 O -0.457068 3 H 0.115456 4 H 0.173791 5 H 0.061010 6 Cl -0.971890 7 H 0.269481 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.159477 2 O -0.187588 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.971890 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 576.1271 Charge= -1.0000 electrons Dipole moment (Debye): X= -6.1987 Y= 0.5665 Z= 0.1005 Tot= 6.2253 Quadrupole moment (Debye-Ang): XX= -58.6016 YY= -28.7904 ZZ= -30.8517 XY= -1.4137 XZ= -0.2259 YZ= -0.2469 Octapole moment (Debye-Ang**2): XXX= -26.0092 YYY= -5.5224 ZZZ= 0.3643 XYY= -9.5266 XXY= 7.9669 XXZ= 0.1046 XZZ= -6.3960 YZZ= -0.2140 YYZ= 0.1967 XYZ= 0.4937 Hexadecapole moment (Debye-Ang**3): XXXX= -841.3076 YYYY= -78.9183 ZZZZ= -46.3568 XXXY= -15.5661 XXXZ= 0.8610 YYYX= 10.7413 YYYZ= -0.6936 ZZZX= -0.5136 ZZZY= 0.2223 XXYY= -129.7930 XXZZ= -127.7128 YYZZ= -22.2809 XXYZ= -1.3525 YYXZ= -0.0464 ZZXY= 1.3036 N-N= 8.331664913862D+01 E-N=-1.540797743823D+03 KE= 5.745609594097D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\02-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=102.76270097\hoc=104.346 43852\hcoh1=119.66440657\hcoh2=-119.30024408\hoch=-71.4598852\ch1=1.09 303406\ch2=1.08956668\ch3=1.09300205\ho=0.96142446\hco1=111.40520549\h co2=112.02317812\hco3=106.3106287\CO=1.4315568\CCl=3.49023813\clcxo=11 0.\\Version=SGI-G94RevC.3\HF=-574.6550248\MP2=-575.2492922\RMSD=4.613e -09\RMSF=1.140e-03\Dipole=-0.478076,2.148616,1.0864548\PG=C01 [X(C1H4C l1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 1 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 294 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94