Entering Gaussian System, Link 0=g94 Input=path2_30.com Output=path2_30.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-27882.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 27884. 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 27-Feb-1998 *************************************** %chk=/itchy-tmp/path2_30 %mem=16000000 %rwf=/itchy-tmp/path2_30 %d2e=/itchy-tmp/path2_30 %int=/itchy-tmp/path2_30 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 92.3802 hoc 110. hcoh1 119.6895 hcoh2 -120.3511 clcxo 183.107 hoch 0. ch1 1.0732 ch2 1.0749 ch3 1.073 ho 0.9638 hco1 105.0403 hco2 105.6551 hco3 105.888 CO 2.1489 Constants: CCl 3. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 92.3802 estimate D2E/DX2 ! ! hoc 110. estimate D2E/DX2 ! ! hcoh1 119.6895 estimate D2E/DX2 ! ! hcoh2 -120.3511 estimate D2E/DX2 ! ! clcxo 183.107 estimate D2E/DX2 ! ! hoch 0. estimate D2E/DX2 ! ! ch1 1.0732 estimate D2E/DX2 ! ! ch2 1.0749 estimate D2E/DX2 ! ! ch3 1.073 estimate D2E/DX2 ! ! ho 0.9638 estimate D2E/DX2 ! ! hco1 105.0403 estimate D2E/DX2 ! ! hco2 105.6551 estimate D2E/DX2 ! ! hco3 105.888 estimate D2E/DX2 ! ! CO 2.1489 estimate D2E/DX2 ! ! CCl 3. 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 2.148900( 1) 3 3 H 1 1.073200( 2) 2 105.040( 8) 4 4 H 1 1.074900( 3) 2 105.655( 9) 3 119.689( 14) 0 5 5 H 1 1.073000( 4) 2 105.888( 10) 3 -120.351( 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 92.380( 12) 2 183.107( 17) 0 8 7 H 2 0.963800( 7) 1 110.000( 13) 3 0.000( 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 2.148900 3 1 1.036436 0.000000 -0.278494 4 1 -0.512647 -0.899149 -0.290057 5 1 -0.521472 0.890568 -0.293742 6 -1 -1.000000 0.000000 0.000000 7 17 0.124591 0.162462 -2.993006 8 1 0.905676 0.000000 2.478539 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.148900 0.000000 3 H 1.073200 2.639401 0.000000 4 H 1.074900 2.649489 1.791162 0.000000 5 H 1.073000 2.651706 1.794553 1.789743 0.000000 6 X 1.000000 2.370184 2.055391 1.063069 1.052799 7 Cl 3.000000 5.145980 2.868175 2.973049 2.869418 8 H 2.638826 0.963800 2.760132 3.238091 3.242746 6 7 8 6 X 0.000000 7 Cl 3.201434 0.000000 8 H 3.126461 5.529402 0.000000 Interatomic angles: O2-C1-H3=105.0403 O2-C1-H4=105.6551 H3-C1-H4=112.9895 O2-C1-H5=105.888 H3-C1-H5=113.4723 H4-C1-H5=112.8686 O2-C1-X6= 90. H3-C1-X6=164.9597 H4-C1-X6= 61.5152 H5-C1-X6= 60.9224 O2-C1-Cl7=176.0868 H3-C1-Cl7= 72.6024 H4-C1-Cl7= 78.2226 H5-C1-Cl7= 72.6695 X6-C1-Cl7= 92.3802 C1-O2-H8=110. Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.919238 -0.082253 0.040863 2 8 -3.066762 -0.059757 -0.032665 3 1 -0.632638 0.948568 0.124685 4 1 -0.664825 -0.660766 0.910350 5 1 -0.598791 -0.541891 -0.874220 6 17 2.078513 0.022274 -0.009744 7 1 -3.388950 0.847011 0.020975 ---------------------------------------------------------- Rotational constants (GHZ): 121.6684651 1.5534513 1.5494910 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 75.3915702272 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.334D-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) = -574.552651713 A.U. after 14 cycles Convg = 0.5007D-08 -V/T = 2.0007 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= 36574905 words. Actual scratch disk usage= 36119735 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 = 0.2170009249D-01 E2= -0.7044776532D-01 alpha-beta T2 = 0.1347500064D+00 E2= -0.4656066522D+00 beta-beta T2 = 0.2170009249D-01 E2= -0.7044776532D-01 ANorm= 0.1085426272D+01 E2 = -0.6065021829D+00 EUMP2 = -0.57515915389554D+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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008963706 -0.001079159 0.035780150 2 8 -0.015670234 -0.000277591 -0.055790238 3 1 0.008519280 0.000692580 0.006126137 4 1 -0.004032920 -0.008151200 0.011335585 5 1 -0.004034255 0.009344305 0.011385511 6 17 -0.000270149 -0.000569546 0.004236350 7 1 0.006524571 0.000040611 -0.013073494 ------------------------------------------------------------------- Cartesian Forces: Max 0.055790238 RMS 0.016193412 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.068864( 1) 3 H 1 0.006638( 2) 2 -0.016482( 8) 4 H 1 0.005683( 3) 2 -0.027148( 9) 3 -0.001044( 14) 0 5 H 1 0.006599( 4) 2 -0.027812( 10) 3 0.002419( 15) 0 X 1 0.000000( 5) 2 -0.000531( 11) 3 0.000051( 16) 0 6 Cl 1 -0.004269( 6) 6 -0.000527( 12) 2 -0.001921( 17) 0 7 H 2 0.001660( 7) 1 -0.026439( 13) 3 0.000070( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.068863732 RMS 0.020242258 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.54465 -20.37089 -11.19956 -10.26960 -7.73661 Alpha occ. eigenvalues -- -7.73637 -7.73636 -1.08106 -0.82620 -0.77393 Alpha occ. eigenvalues -- -0.48587 -0.48173 -0.42398 -0.28859 -0.27991 Alpha occ. eigenvalues -- -0.19214 -0.19206 -0.19176 Alpha virt. eigenvalues -- 0.19523 0.21892 0.22955 0.23228 0.27194 Alpha virt. eigenvalues -- 0.29093 0.29328 0.30090 0.37241 0.38539 Alpha virt. eigenvalues -- 0.39797 0.40397 0.43622 0.44515 0.44539 Alpha virt. eigenvalues -- 0.47218 0.58486 0.66210 0.66518 0.79672 Alpha virt. eigenvalues -- 0.82184 0.82317 0.84928 0.88134 0.92474 Alpha virt. eigenvalues -- 0.93648 0.99765 1.17425 1.34694 1.37008 Alpha virt. eigenvalues -- 1.39297 1.42863 1.42898 1.43172 1.43327 Alpha virt. eigenvalues -- 1.46544 1.48624 1.49078 1.53068 1.70294 Alpha virt. eigenvalues -- 1.78404 1.80602 1.83168 1.88663 1.92100 Alpha virt. eigenvalues -- 2.12234 2.12597 2.17029 2.34581 2.53486 Alpha virt. eigenvalues -- 2.55604 2.56232 2.86900 2.86936 2.87711 Alpha virt. eigenvalues -- 2.89616 2.90242 2.91809 2.96705 3.01947 Alpha virt. eigenvalues -- 3.03076 3.32683 3.40721 3.43655 3.55475 Alpha virt. eigenvalues -- 3.72297 3.72352 4.22255 4.22846 4.46404 Alpha virt. eigenvalues -- 5.73118 5.78340 6.25530 10.57607 25.15163 Alpha virt. eigenvalues -- 26.92966 26.93139 27.05181 51.74911 219.41134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.709191 0.151309 0.399369 0.400758 0.402935 0.043707 2 O 0.151309 8.427258 -0.023860 -0.018648 -0.018845 0.003621 3 H 0.399369 -0.023860 0.487198 -0.019738 -0.017688 -0.014261 4 H 0.400758 -0.018648 -0.019738 0.481674 -0.022397 -0.011424 5 H 0.402935 -0.018845 -0.017688 -0.022397 0.469036 -0.012807 6 Cl 0.043707 0.003621 -0.014261 -0.011424 -0.012807 17.896946 7 H -0.000086 0.247689 0.000499 0.000272 0.000262 -0.000035 7 1 C -0.000086 2 O 0.247689 3 H 0.000499 4 H 0.000272 5 H 0.000262 6 Cl -0.000035 7 H 0.547440 Total atomic charges: 1 1 C -0.107182 2 O -0.768524 3 H 0.188483 4 H 0.189504 5 H 0.199504 6 Cl -0.905746 7 H 0.203960 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.470310 2 O -0.564564 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.905746 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 706.9448 Charge= -1.0000 electrons Dipole moment (Debye): X= -3.0718 Y= 1.3165 Z= 0.3043 Tot= 3.3559 Quadrupole moment (Debye-Ang): XX= -72.5005 YY= -28.7306 ZZ= -30.7181 XY= -5.9642 XZ= -0.5987 YZ= 0.0755 Octapole moment (Debye-Ang**2): XXX= 9.9890 YYY= 2.2647 ZZZ= 0.1560 XYY= -10.5944 XXY= 20.5160 XXZ= 2.0791 XZZ= -4.0972 YZZ= -0.8495 YYZ= 0.3114 XYZ= -0.1581 Hexadecapole moment (Debye-Ang**3): XXXX= -1190.8736 YYYY= -45.1714 ZZZZ= -45.1884 XXXY= -77.1158 XXXZ= -5.6356 YYYX= -7.5240 YYYZ= 0.1200 ZZZX= -0.3158 ZZZY= -0.0791 XXYY= -147.3869 XXZZ= -168.4017 YYZZ= -14.9946 XXYZ= 0.6027 YYXZ= -0.2279 ZZXY= -0.8772 N-N= 7.539157022723D+01 E-N=-1.524431824812D+03 KE= 5.741659110548D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.71094 hoc 0.00000 0.16000 hcoh1 -0.03744 0.00000 0.29065 hcoh2 0.03038 0.00000 -0.12239 0.29012 clcxo -0.11714 0.00000 0.02353 0.03448 0.64792 hoch 0.02677 0.00000 0.00230 0.00230 -0.02046 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 0.15956 0.00000 -0.05850 0.05930 -0.00475 hco2 -0.07974 0.00000 0.00049 -0.05925 -0.13864 hco3 -0.08571 0.00000 0.05892 0.00675 0.13439 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 hoch ch1 ch2 ch3 ho hoch 0.00920 ch1 0.00000 0.36829 ch2 0.00000 0.00000 0.36618 ch3 0.00000 0.00000 0.00000 0.36854 ho 0.00000 0.00000 0.00000 0.00000 0.54664 hco1 0.00000 0.00000 0.00000 0.00000 0.00000 hco2 0.00000 0.00000 0.00000 0.00000 0.00000 hco3 0.00000 0.00000 0.00000 0.00000 0.00000 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 hco1 hco2 hco3 CO CCl hco1 0.38189 hco2 0.03279 0.38164 hco3 0.03375 0.03429 0.38163 CO 0.00000 0.00000 0.00000 0.06580 CCl 0.00000 0.00000 0.00000 0.00000 0.02431 Eigenvalues --- 0.00744 0.06580 0.14727 0.16000 0.22351 Eigenvalues --- 0.26718 0.36618 0.36829 0.36854 0.42128 Eigenvalues --- 0.44941 0.54664 0.69109 0.886821000.00000 RFO step: Lambda=-4.87337310D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.61234 -0.00053 0.00000 -0.00447 -0.00447 1.60787 hoc 1.91986 -0.02644 0.00000 -0.06331 -0.06331 1.85655 hcoh1 2.08898 -0.00104 0.00000 0.00198 0.00198 2.09095 hcoh2 -2.10052 0.00242 0.00000 0.00265 0.00265 -2.09788 clcxo 3.19582 -0.00192 0.00000 -0.00258 -0.00258 3.19324 hoch 0.00000 0.00007 0.00000 0.00157 0.00157 0.00157 ch1 2.02805 0.00664 0.00000 0.00796 0.00796 2.03601 ch2 2.03127 0.00568 0.00000 0.00685 0.00685 2.03811 ch3 2.02768 0.00660 0.00000 0.00790 0.00790 2.03558 ho 1.82132 0.00166 0.00000 0.00139 0.00139 1.82271 hco1 1.83330 -0.01648 0.00000 -0.01305 -0.01305 1.82025 hco2 1.84403 -0.02715 0.00000 -0.02950 -0.02950 1.81453 hco3 1.84809 -0.02781 0.00000 -0.02932 -0.02932 1.81877 CO 4.06083 -0.06886 0.00000 -0.30051 -0.30051 3.76032 CCl 5.66918 -0.00427 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.068864 0.000450 NO RMS Force 0.022924 0.000300 NO Maximum Displacement 0.300510 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-3.737284D-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 1.989877( 1) 3 3 H 1 1.077410( 2) 2 104.292( 8) 4 4 H 1 1.078523( 3) 2 103.965( 9) 3 119.803( 14) 0 5 5 H 1 1.077183( 4) 2 104.208( 10) 3 -120.200( 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 92.124( 12) 2 182.959( 17) 0 8 7 H 2 0.964537( 7) 1 106.373( 13) 3 0.090( 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 1.989877 3 1 1.044062 0.000000 -0.265981 4 1 -0.520197 -0.908218 -0.260281 5 1 -0.525262 0.902509 -0.264388 6 -1 -1.000000 0.000000 0.000000 7 17 0.111187 0.154753 -2.993942 8 1 0.925423 0.001452 2.261766 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.989877 0.000000 3 H 1.077410 2.485752 0.000000 4 H 1.078523 2.481668 1.808812 0.000000 5 H 1.077183 2.484378 1.810333 1.810738 0.000000 6 X 1.000000 2.227018 2.061295 1.059630 1.053470 7 Cl 3.000000 4.987461 2.887209 3.000243 2.900805 8 H 2.443766 0.964537 2.530529 3.045987 3.049236 6 7 8 6 X 0.000000 7 Cl 3.197245 0.000000 8 H 2.970326 5.320615 0.000000 Interatomic angles: O2-C1-H3=104.2924 O2-C1-H4=103.9651 H3-C1-H4=114.0678 O2-C1-H5=104.2081 H3-C1-H5=114.3268 H4-C1-H5=114.2749 O2-C1-X6= 90. H3-C1-X6=165.7076 H4-C1-X6= 61.1627 H5-C1-X6= 60.8153 O2-C1-Cl7=176.3582 H3-C1-Cl7= 73.6032 H4-C1-Cl7= 79.6577 H5-C1-Cl7= 74.3301 X6-C1-Cl7= 92.124 C1-O2-H8=106.3727 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.959795 -0.077461 0.037262 2 8 -2.948461 -0.061933 -0.030401 3 1 -0.688066 0.962456 0.111737 4 1 -0.733883 -0.655367 0.919417 5 1 -0.667473 -0.547394 -0.886878 6 17 2.038281 0.019804 -0.008326 7 1 -3.214895 0.863868 0.016902 ---------------------------------------------------------- Rotational constants (GHZ): 119.4890315 1.6397713 1.6352718 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 77.1661236330 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.250D-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) = -574.578273500 A.U. after 12 cycles Convg = 0.3281D-08 -V/T = 2.0007 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= 36616728 words. Actual scratch disk usage= 36160745 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 = 0.2130205738D-01 E2= -0.7042669400D-01 alpha-beta T2 = 0.1312149958D+00 E2= -0.4644071641D+00 beta-beta T2 = 0.2130205738D-01 E2= -0.7042669400D-01 ANorm= 0.1083429329D+01 E2 = -0.6052605521D+00 EUMP2 = -0.57518353405230D+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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006796204 -0.000491893 0.054679177 2 8 -0.010307736 -0.000302033 -0.061910204 3 1 0.003529171 0.000449225 0.002267086 4 1 -0.001433786 -0.003125737 0.006710716 5 1 -0.001328365 0.003811579 0.006886476 6 17 -0.000030869 -0.000399568 0.001995996 7 1 0.002775381 0.000058428 -0.010629247 ------------------------------------------------------------------- Cartesian Forces: Max 0.061910204 RMS 0.018566048 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.072539( 1) 3 H 1 0.002860( 2) 2 -0.006247( 8) 4 H 1 0.001704( 3) 2 -0.014958( 9) 3 -0.000612( 14) 0 5 H 1 0.002151( 4) 2 -0.015569( 10) 3 0.001518( 15) 0 X 1 0.000000( 5) 2 0.000245( 11) 3 0.000075( 16) 0 6 Cl 1 -0.002014( 6) 6 0.000248( 12) 2 -0.001677( 17) 0 7 H 2 -0.000333( 7) 1 -0.020014( 13) 3 0.000095( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.072539451 RMS 0.018549026 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= 6.52D+00 RLast= 3.11D-01 DXMaxT set to 4.24D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.71098 hoc 0.00015 0.15757 hcoh1 -0.03745 -0.00002 0.29066 hcoh2 0.03038 0.00011 -0.12239 0.29012 clcxo -0.11715 -0.00024 0.02354 0.03449 0.64790 hoch 0.02676 0.00002 0.00230 0.00230 -0.02046 ch1 -0.00005 -0.00013 0.00002 0.00000 0.00001 ch2 -0.00006 -0.00035 0.00002 0.00001 0.00000 ch3 -0.00007 -0.00035 0.00002 0.00001 0.00000 ho -0.00003 -0.00038 0.00001 0.00002 -0.00001 hco1 0.15967 0.00061 -0.05854 0.05927 -0.00476 hco2 -0.07963 -0.00055 0.00046 -0.05922 -0.13873 hco3 -0.08560 -0.00064 0.05890 0.00678 0.13429 CO 0.00059 -0.01347 -0.00005 0.00060 -0.00123 CCl 0.00005 0.00074 -0.00002 -0.00003 0.00003 hoch ch1 ch2 ch3 ho hoch 0.00920 ch1 0.00001 0.36836 ch2 0.00001 0.00009 0.36628 ch3 0.00001 0.00010 0.00011 0.36866 ho 0.00001 0.00006 0.00005 0.00006 0.54666 hco1 -0.00002 -0.00017 -0.00019 -0.00021 -0.00010 hco2 0.00000 -0.00013 -0.00023 -0.00024 -0.00019 hco3 0.00000 -0.00012 -0.00022 -0.00022 -0.00019 CO 0.00016 -0.00035 -0.00146 -0.00143 -0.00175 CCl -0.00002 -0.00009 -0.00008 -0.00009 -0.00002 hco1 hco2 hco3 CO CCl hco1 0.38224 hco2 0.03320 0.38166 hco3 0.03414 0.03427 0.38156 CO 0.00252 -0.00349 -0.00392 -0.00728 CCl 0.00015 0.00034 0.00034 0.00351 0.02431 Eigenvalues --- -0.00850 0.00744 0.14727 0.15866 0.22337 Eigenvalues --- 0.26718 0.36628 0.36833 0.36870 0.42124 Eigenvalues --- 0.45005 0.54666 0.69108 0.886801000.00000 RFO step: Lambda=-7.93741113D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.60787 0.00025 0.00000 -0.00356 -0.00356 1.60431 hoc 1.85655 -0.02001 0.00000 -0.06015 -0.06015 1.79641 hcoh1 2.09095 -0.00061 0.00000 0.00224 0.00224 2.09319 hcoh2 -2.09788 0.00152 0.00000 0.00120 0.00120 -2.09668 clcxo 3.19324 -0.00168 0.00000 -0.00247 -0.00247 3.19076 hoch 0.00157 0.00009 0.00000 0.00168 0.00168 0.00325 ch1 2.03601 0.00286 0.00000 0.00231 0.00231 2.03831 ch2 2.03811 0.00170 0.00000 0.00011 0.00011 2.03822 ch3 2.03558 0.00215 0.00000 0.00056 0.00056 2.03614 ho 1.82271 -0.00033 0.00000 -0.00148 -0.00148 1.82123 hco1 1.82025 -0.00625 0.00000 0.00059 0.00059 1.82083 hco2 1.81453 -0.01496 0.00000 -0.01694 -0.01694 1.79760 hco3 1.81877 -0.01557 0.00000 -0.01695 -0.01695 1.80183 CO 3.76032 -0.07254 0.00000 -0.43431 -0.43431 3.32601 CCl 5.66918 -0.00201 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.072539 0.000450 NO RMS Force 0.021026 0.000300 NO Maximum Displacement 0.434315 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-6.961280D-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 1.760048( 1) 3 3 H 1 1.078630( 2) 2 104.326( 8) 4 4 H 1 1.078582( 3) 2 102.995( 9) 3 119.931( 14) 0 5 5 H 1 1.077478( 4) 2 103.237( 10) 3 -120.131( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.000000( 6) 6 91.920( 12) 2 182.817( 17) 0 8 7 H 2 0.963752( 7) 1 102.927( 13) 3 0.186( 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 1.760048 3 1 1.045088 0.000000 -0.266897 4 1 -0.524385 -0.910789 -0.242532 5 1 -0.526496 0.907133 -0.246721 6 -1 -1.000000 0.000000 0.000000 7 17 0.100529 0.147362 -2.994692 8 1 0.939323 0.003056 1.975643 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.760048 0.000000 3 H 1.078630 2.280507 0.000000 4 H 1.078582 2.261601 1.814766 0.000000 5 H 1.077478 2.264334 1.814710 1.817928 0.000000 6 X 1.000000 2.024294 2.062430 1.055731 1.052600 7 Cl 3.000000 4.758084 2.890462 3.014065 2.919205 8 H 2.187579 0.963752 2.245034 2.810312 2.811561 6 7 8 6 X 0.000000 7 Cl 3.193909 0.000000 8 H 2.768420 5.042680 0.000000 Interatomic angles: O2-C1-H3=104.3261 O2-C1-H4=102.9947 H3-C1-H4=114.5459 O2-C1-H5=103.237 H3-C1-H5=114.6317 H4-C1-H5=114.9531 O2-C1-X6= 90. H3-C1-X6=165.6739 H4-C1-X6= 60.9102 H5-C1-X6= 60.749 O2-C1-Cl7=176.5911 H3-C1-Cl7= 73.7714 H4-C1-Cl7= 80.4044 H5-C1-Cl7= 75.312 X6-C1-Cl7= 91.9203 C1-O2-H8=102.9267 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 -1.019595 -0.073110 0.032492 2 8 -2.778580 -0.062462 -0.027735 3 1 -0.748488 0.968810 0.098425 4 1 -0.810824 -0.647524 0.921200 5 1 -0.743933 -0.551172 -0.892941 6 17 1.978792 0.017136 -0.006626 7 1 -2.990010 0.876935 0.012889 ---------------------------------------------------------- Rotational constants (GHZ): 118.8190402 1.7755627 1.7701906 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 80.2742920153 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.973D-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) = -574.613103896 A.U. after 11 cycles Convg = 0.7906D-08 -V/T = 2.0005 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= 36756108 words. Actual scratch disk usage= 36298436 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 = 0.2058263745D-01 E2= -0.7037574876D-01 alpha-beta T2 = 0.1252389742D+00 E2= -0.4616709072D+00 beta-beta T2 = 0.2058263745D-01 E2= -0.7037574876D-01 ANorm= 0.1080001967D+01 E2 = -0.6024224048D+00 EUMP2 = -0.57521552630051D+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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002974595 -0.000195989 0.074009982 2 8 -0.002098271 -0.000303300 -0.060399996 3 1 0.000752488 0.000256610 -0.004246556 4 1 -0.000263138 -0.000603510 -0.001601687 5 1 -0.000166575 0.000955132 -0.001385450 6 17 0.000283462 -0.000174477 -0.001539413 7 1 -0.001482561 0.000065535 -0.004836879 ------------------------------------------------------------------- Cartesian Forces: Max 0.074009982 RMS 0.020921190 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.065237( 1) 3 H 1 0.001780( 2) 2 0.008007( 8) 4 H 1 0.000998( 3) 2 0.002881( 9) 3 -0.000145( 14) 0 5 H 1 0.001203( 4) 2 0.002322( 10) 3 0.000665( 15) 0 X 1 0.000000( 5) 2 0.001312( 11) 3 0.000112( 16) 0 6 Cl 1 0.001538( 6) 6 0.001316( 12) 2 -0.001416( 17) 0 7 H 2 -0.002527( 7) 1 -0.007982( 13) 3 0.000125( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.065236876 RMS 0.015666087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 Trust test= 4.60D+01 RLast= 4.39D-01 DXMaxT set to 6.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.71100 hoc 0.00046 0.16020 hcoh1 -0.03746 -0.00007 0.29066 hcoh2 0.03037 0.00003 -0.12239 0.29012 clcxo -0.11714 -0.00023 0.02354 0.03449 0.64790 hoch 0.02675 -0.00002 0.00230 0.00230 -0.02046 ch1 -0.00006 -0.00019 0.00002 0.00001 0.00001 ch2 -0.00006 -0.00035 0.00002 0.00001 0.00000 ch3 -0.00007 -0.00038 0.00002 0.00001 0.00000 ho -0.00005 -0.00069 0.00003 0.00002 -0.00003 hco1 0.15977 0.00241 -0.05861 0.05924 -0.00468 hco2 -0.07944 0.00184 0.00039 -0.05927 -0.13866 hco3 -0.08542 0.00172 0.05882 0.00673 0.13437 CO 0.00234 -0.00220 -0.00008 0.00021 -0.00144 CCl 0.00007 0.00105 -0.00003 -0.00004 0.00004 hoch ch1 ch2 ch3 ho hoch 0.00920 ch1 0.00001 0.36836 ch2 0.00001 0.00009 0.36628 ch3 0.00001 0.00010 0.00011 0.36866 ho 0.00002 0.00007 0.00005 0.00006 0.54664 hco1 -0.00007 -0.00024 -0.00020 -0.00023 -0.00005 hco2 -0.00006 -0.00021 -0.00023 -0.00026 -0.00024 hco3 -0.00006 -0.00020 -0.00022 -0.00025 -0.00023 CO 0.00004 -0.00050 -0.00147 -0.00155 -0.00420 CCl -0.00003 -0.00010 -0.00008 -0.00010 -0.00001 hco1 hco2 hco3 CO CCl hco1 0.38221 hco2 0.03369 0.38279 hco3 0.03463 0.03539 0.38268 CO 0.01555 0.01155 0.01090 0.01840 CCl 0.00015 0.00043 0.00043 0.00573 0.02431 Eigenvalues --- 0.00744 0.01716 0.14727 0.16019 0.22342 Eigenvalues --- 0.26718 0.36628 0.36833 0.36870 0.42135 Eigenvalues --- 0.45322 0.54668 0.69108 0.886791000.00000 RFO step: Lambda=-5.67575034D-03. Quartic linear search produced a step of 1.04969. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.60431 0.00132 -0.00373 0.00624 0.00251 1.60683 hoc 1.79641 -0.00798 -0.06313 0.06802 0.00488 1.80129 hcoh1 2.09319 -0.00015 0.00235 -0.00045 0.00190 2.09509 hcoh2 -2.09668 0.00066 0.00126 -0.00255 -0.00129 -2.09796 clcxo 3.19076 -0.00142 -0.00260 0.00020 -0.00240 3.18836 hoch 0.00325 0.00012 0.00177 -0.01253 -0.01076 -0.00751 ch1 2.03831 0.00178 0.00242 0.00079 0.00321 2.04152 ch2 2.03822 0.00100 0.00012 -0.00009 0.00003 2.03825 ch3 2.03614 0.00120 0.00059 -0.00040 0.00018 2.03632 ho 1.82123 -0.00253 -0.00156 -0.01002 -0.01158 1.80965 hco1 1.82083 0.00801 0.00062 0.05541 0.05603 1.87686 hco2 1.79760 0.00288 -0.01778 0.05853 0.04075 1.83835 hco3 1.80183 0.00232 -0.01779 0.05707 0.03928 1.84111 CO 3.32601 -0.06524 -0.45589 -0.23042 -0.68632 2.63969 CCl 5.66918 0.00154 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.065237 0.000450 NO RMS Force 0.017755 0.000300 NO Maximum Displacement 0.686318 0.001800 NO RMS Displacement 0.178452 0.001200 NO Predicted change in Energy=-4.562530D-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 1.396864( 1) 3 3 H 1 1.080328( 2) 2 107.536( 8) 4 4 H 1 1.078596( 3) 2 105.329( 9) 3 120.040( 14) 0 5 5 H 1 1.077575( 4) 2 105.488( 10) 3 -120.204( 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 92.064( 12) 2 182.680( 17) 0 8 7 H 2 0.957626( 7) 1 103.207( 13) 3 -0.430( 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 1.396864 3 1 1.030120 0.000000 -0.325515 4 1 -0.520741 -0.900494 -0.285148 5 1 -0.522429 0.897462 -0.287746 6 -1 -1.000000 0.000000 0.000000 7 17 0.108064 0.140168 -2.994775 8 1 0.932273 -0.007000 1.615645 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396864 0.000000 3 H 1.080328 2.006922 0.000000 4 H 1.078596 1.977681 1.793792 0.000000 5 H 1.077575 1.978959 1.793676 1.797959 0.000000 6 X 1.000000 1.717914 2.056052 1.059192 1.056556 7 Cl 3.000000 4.395203 2.827504 2.969924 2.880802 8 H 1.865339 0.957626 1.943637 2.553937 2.560684 6 7 8 6 X 0.000000 7 Cl 3.196268 0.000000 8 H 2.518737 4.685824 0.000000 Interatomic angles: O2-C1-H3=107.5364 O2-C1-H4=105.3295 H3-C1-H4=112.377 O2-C1-H5=105.4877 H3-C1-H5=112.4469 H4-C1-H5=112.996 O2-C1-X6= 90. H3-C1-X6=162.4636 H4-C1-X6= 61.1319 H5-C1-X6= 60.9994 O2-C1-Cl7=176.6178 H3-C1-Cl7= 70.4193 H4-C1-Cl7= 78.0235 H5-C1-Cl7= 73.2608 X6-C1-Cl7= 92.0643 C1-O2-H8=103.2065 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 -1.117112 -0.071145 0.025308 2 8 -2.513041 -0.058623 -0.024236 3 1 -0.783908 0.955349 0.074241 4 1 -0.868362 -0.626499 0.915856 5 1 -0.801468 -0.563486 -0.879753 6 17 1.881501 0.015045 -0.004538 7 1 -2.724770 0.874717 0.008832 ---------------------------------------------------------- Rotational constants (GHZ): 121.6901571 2.0196410 2.0127550 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 86.7151901528 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.940D-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) = -574.639301368 A.U. after 11 cycles Convg = 0.7734D-08 -V/T = 1.9997 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37085965 words. Actual scratch disk usage= 36624518 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 = 0.1924461213D-01 E2= -0.7017381025D-01 alpha-beta T2 = 0.1153542484D+00 E2= -0.4547046103D+00 beta-beta T2 = 0.1924461213D-01 E2= -0.7017381025D-01 ANorm= 0.1074171063D+01 E2 = -0.5950522308D+00 EUMP2 = -0.57523435359837D+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= 2.63D-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 -0.004948487 -0.000118568 -0.005459059 2 8 0.013024943 -0.000273631 0.051856355 3 1 -0.000750048 0.000258006 -0.015545635 4 1 -0.001497490 -0.001303539 -0.016337428 5 1 -0.001265416 0.001251101 -0.016014415 6 17 0.000748911 0.000133461 -0.007455508 7 1 -0.005312414 0.000053170 0.008955689 ------------------------------------------------------------------- Cartesian Forces: Max 0.051856355 RMS 0.013540904 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.060812( 1) 3 H 1 0.003969( 2) 2 0.030723( 8) 4 H 1 0.006130( 3) 2 0.031103( 9) 3 0.001266( 14) 0 5 H 1 0.005932( 4) 2 0.030492( 10) 3 -0.000911( 15) 0 X 1 0.000000( 5) 2 0.002716( 11) 3 0.000171( 16) 0 6 Cl 1 0.007476( 6) 6 0.002721( 12) 2 -0.001220( 17) 0 7 H 2 -0.003126( 7) 1 0.017974( 13) 3 0.000023( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.060812044 RMS 0.019769764 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 4 Trust test= 4.13D+00 RLast= 6.91D-01 DXMaxT set to 8.49D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.71100 hoc 0.00046 0.16020 hcoh1 -0.03746 -0.00007 0.29066 hcoh2 0.03037 0.00003 -0.12239 0.29012 clcxo -0.11714 -0.00023 0.02354 0.03449 0.64790 hoch 0.02675 -0.00002 0.00230 0.00230 -0.02046 ch1 -0.00006 -0.00019 0.00002 0.00001 0.00001 ch2 -0.00006 -0.00035 0.00002 0.00001 0.00000 ch3 -0.00007 -0.00038 0.00002 0.00001 0.00000 ho -0.00005 -0.00069 0.00003 0.00002 -0.00003 hco1 0.15977 0.00241 -0.05861 0.05924 -0.00468 hco2 -0.07944 0.00184 0.00039 -0.05927 -0.13866 hco3 -0.08542 0.00172 0.05882 0.00673 0.13437 CO 0.00234 -0.00220 -0.00008 0.00021 -0.00144 CCl 0.00007 0.00105 -0.00003 -0.00004 0.00004 hoch ch1 ch2 ch3 ho hoch 0.00920 ch1 0.00001 0.36836 ch2 0.00001 0.00009 0.36628 ch3 0.00001 0.00010 0.00011 0.36866 ho 0.00002 0.00007 0.00005 0.00006 0.54664 hco1 -0.00007 -0.00024 -0.00020 -0.00023 -0.00005 hco2 -0.00006 -0.00021 -0.00023 -0.00026 -0.00024 hco3 -0.00006 -0.00020 -0.00022 -0.00025 -0.00023 CO 0.00004 -0.00050 -0.00147 -0.00155 -0.00420 CCl -0.00003 -0.00010 -0.00008 -0.00010 -0.00001 hco1 hco2 hco3 CO CCl hco1 0.38221 hco2 0.03369 0.38279 hco3 0.03463 0.03539 0.38268 CO 0.01555 0.01155 0.01090 0.01840 CCl 0.00015 0.00043 0.00043 0.00573 0.02431 Eigenvalues --- 0.00744 0.01716 0.14727 0.16019 0.22342 Eigenvalues --- 0.26718 0.36628 0.36833 0.36870 0.42135 Eigenvalues --- 0.45322 0.54668 0.69108 0.886791000.00000 RFO step: Lambda=-6.03627577D-03. Quartic linear search produced a step of -0.23704. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.60683 0.00272 -0.00060 0.00414 0.00354 1.61037 hoc 1.80129 0.01797 -0.00116 0.07228 0.07112 1.87241 hcoh1 2.09509 0.00127 -0.00045 0.00386 0.00341 2.09850 hcoh2 -2.09796 -0.00091 0.00031 -0.00204 -0.00173 -2.09969 clcxo 3.18836 -0.00122 0.00057 -0.00106 -0.00049 3.18787 hoch -0.00751 0.00002 0.00255 -0.03177 -0.02922 -0.03673 ch1 2.04152 0.00397 -0.00076 0.00985 0.00909 2.05061 ch2 2.03825 0.00613 -0.00001 0.01393 0.01393 2.05218 ch3 2.03632 0.00593 -0.00004 0.01363 0.01359 2.04991 ho 1.80965 -0.00313 0.00274 -0.00493 -0.00219 1.80746 hco1 1.87686 0.03072 -0.01328 0.05434 0.04106 1.91792 hco2 1.83835 0.03110 -0.00966 0.05276 0.04310 1.88145 hco3 1.84111 0.03049 -0.00931 0.05171 0.04240 1.88350 CO 2.63969 0.06081 0.16268 0.14596 0.30864 2.94833 CCl 5.66918 0.00748 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.060812 0.000450 NO RMS Force 0.022316 0.000300 NO Maximum Displacement 0.308639 0.001800 NO RMS Displacement 0.084461 0.001200 NO Predicted change in Energy=-3.032538D-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 1.560188( 1) 3 3 H 1 1.085138( 2) 2 109.889( 8) 4 4 H 1 1.085965( 3) 2 107.799( 9) 3 120.235( 14) 0 5 5 H 1 1.084767( 4) 2 107.917( 10) 3 -120.304( 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 92.267( 12) 2 182.652( 17) 0 8 7 H 2 0.956468( 7) 1 107.281( 13) 3 -2.105( 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 1.560188 3 1 1.020414 0.000000 -0.369158 4 1 -0.520664 -0.893328 -0.331956 5 1 -0.520809 0.891130 -0.333714 6 -1 -1.000000 0.000000 0.000000 7 17 0.118689 0.138679 -2.994442 8 1 0.912675 -0.033538 1.844321 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.560188 0.000000 3 H 1.085138 2.182573 0.000000 4 H 1.085965 2.156232 1.781668 0.000000 5 H 1.084767 2.156901 1.780656 1.784459 0.000000 6 X 1.000000 1.853156 2.053863 1.066767 1.065412 7 Cl 3.000000 4.558286 2.779290 2.926199 2.838064 8 H 2.058062 0.956468 2.216353 2.744062 2.766536 6 7 8 6 X 0.000000 7 Cl 3.199590 0.000000 8 H 2.657248 4.906495 0.000000 Interatomic angles: O2-C1-H3=109.8888 O2-C1-H4=107.799 H3-C1-H4=110.2955 O2-C1-H5=107.9169 H3-C1-H5=110.2928 H4-C1-H5=110.5818 O2-C1-X6= 90. H3-C1-X6=160.1112 H4-C1-X6= 61.3506 H5-C1-X6= 61.3073 O2-C1-Cl7=176.5117 H3-C1-Cl7= 67.8664 H4-C1-Cl7= 75.6339 H5-C1-Cl7= 70.971 X6-C1-Cl7= 92.2674 C1-O2-H8=107.2813 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 -1.077093 -0.073380 0.027868 2 8 -2.636277 -0.057657 -0.025862 3 1 -0.698481 0.943121 0.057896 4 1 -0.781207 -0.612148 0.923133 5 1 -0.717705 -0.582633 -0.859951 6 17 1.921346 0.017414 -0.005573 7 1 -2.912718 0.857151 0.013354 ---------------------------------------------------------- Rotational constants (GHZ): 123.6395991 1.9050701 1.8991225 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 83.5000291715 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.567D-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) = -574.638532407 A.U. after 11 cycles Convg = 0.6810D-08 -V/T = 2.0003 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= 36849028 words. Actual scratch disk usage= 36390114 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 = 0.1985240160D-01 E2= -0.7023043839D-01 alpha-beta T2 = 0.1196394347D+00 E2= -0.4578380242D+00 beta-beta T2 = 0.1985240160D-01 E2= -0.7023043839D-01 ANorm= 0.1076728488D+01 E2 = -0.5982989010D+00 EUMP2 = -0.57523683130846D+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= 3.17D-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 0.002434798 -0.000644175 0.044804463 2 8 -0.006721948 0.000209945 -0.036922464 3 1 -0.000377409 0.000303651 -0.000117513 4 1 0.000658000 0.000676908 0.001359075 5 1 0.000745663 -0.000427895 0.001838584 6 17 0.000474809 0.000029070 -0.005908354 7 1 0.002786088 -0.000147504 -0.005053791 ------------------------------------------------------------------- Cartesian Forces: Max 0.044804463 RMS 0.012905972 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.041976( 1) 3 H 1 -0.000315( 2) 2 0.000490( 8) 4 H 1 -0.001288( 3) 2 -0.002081( 9) 3 -0.000445( 14) 0 5 H 1 -0.001275( 4) 2 -0.003116( 10) 3 0.000835( 15) 0 X 1 0.000000( 5) 2 0.001362( 11) 3 0.000118( 16) 0 6 Cl 1 0.005918( 6) 6 0.001366( 12) 2 -0.001384( 17) 0 7 H 2 0.001162( 7) 1 -0.010220( 13) 3 -0.000078( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.041976255 RMS 0.010346856 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= 8.17D-01 RLast= 3.27D-01 DXMaxT set to 9.81D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.71080 hoc -0.00094 0.16614 hcoh1 -0.03755 0.00016 0.29067 hcoh2 0.03040 -0.00036 -0.12241 0.29013 clcxo -0.11703 0.00092 0.02360 0.03446 0.64785 hoch 0.02746 -0.00116 0.00224 0.00245 -0.02096 ch1 -0.00031 -0.00019 0.00001 -0.00002 0.00019 ch2 -0.00036 0.00031 0.00004 -0.00005 0.00023 ch3 -0.00036 0.00029 0.00004 -0.00005 0.00023 ho 0.00016 -0.00039 0.00005 0.00002 -0.00015 hco1 0.15774 -0.00388 -0.05903 0.05930 -0.00346 hco2 -0.08124 -0.00245 0.00006 -0.05926 -0.13752 hco3 -0.08714 -0.00177 0.05854 0.00672 0.13547 CO 0.00576 0.05553 0.00231 -0.00202 -0.00139 CCl 0.00001 0.00020 -0.00009 -0.00001 0.00006 hoch ch1 ch2 ch3 ho hoch 0.00935 ch1 0.00017 0.36824 ch2 0.00003 0.00002 0.36632 ch3 0.00002 0.00003 0.00016 0.36871 ho -0.00005 0.00018 0.00016 0.00016 0.54649 hco1 0.00320 -0.00182 -0.00182 -0.00179 0.00149 hco2 0.00259 -0.00151 -0.00143 -0.00141 0.00114 hco3 0.00223 -0.00137 -0.00126 -0.00124 0.00105 CO -0.01010 0.00605 0.00978 0.00931 -0.00892 CCl 0.00038 -0.00023 -0.00024 -0.00025 0.00010 hco1 hco2 hco3 CO CCl hco1 0.36577 hco2 0.01935 0.37056 hco3 0.02118 0.02398 0.37206 CO 0.05904 0.06089 0.06022 0.28760 CCl -0.00071 -0.00034 -0.00033 0.00687 0.02431 Eigenvalues --- 0.00694 0.13651 0.14726 0.22337 0.25436 Eigenvalues --- 0.26768 0.36669 0.36833 0.36986 0.42192 Eigenvalues --- 0.47326 0.54683 0.69109 0.886571000.00000 RFO step: Lambda=-1.57303746D-03. Quartic linear search produced a step of -0.46881. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.61037 0.00137 -0.00166 0.00138 -0.00029 1.61008 hoc 1.87241 -0.01022 -0.03334 0.01844 -0.01490 1.85751 hcoh1 2.09850 -0.00044 -0.00160 0.00208 0.00048 2.09898 hcoh2 -2.09969 0.00083 0.00081 -0.00105 -0.00024 -2.09993 clcxo 3.18787 -0.00138 0.00023 -0.00008 0.00015 3.18802 hoch -0.03673 -0.00008 0.01370 0.02764 0.04134 0.00461 ch1 2.05061 -0.00031 -0.00426 0.00483 0.00057 2.05118 ch2 2.05218 -0.00129 -0.00653 0.00612 -0.00040 2.05177 ch3 2.04991 -0.00128 -0.00637 0.00583 -0.00055 2.04937 ho 1.80746 0.00116 0.00103 -0.00233 -0.00130 1.80616 hco1 1.91792 0.00049 -0.01925 0.03898 0.01973 1.93765 hco2 1.88145 -0.00208 -0.02021 0.03499 0.01479 1.89623 hco3 1.88350 -0.00312 -0.01988 0.03216 0.01228 1.89579 CO 2.94833 -0.04198 -0.14469 -0.04299 -0.18768 2.76064 CCl 5.66918 0.00592 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.041976 0.000450 NO RMS Force 0.011619 0.000300 NO Maximum Displacement 0.187684 0.001800 NO RMS Displacement 0.050278 0.001200 NO Predicted change in Energy=-4.960619D-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 1.460870( 1) 3 3 H 1 1.085439( 2) 2 111.019( 8) 4 4 H 1 1.085751( 3) 2 108.646( 9) 3 120.263( 14) 0 5 5 H 1 1.084478( 4) 2 108.621( 10) 3 -120.317( 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 92.251( 12) 2 182.660( 17) 0 8 7 H 2 0.955777( 7) 1 106.428( 13) 3 0.264( 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 1.460870 3 1 1.013215 0.000000 -0.389324 4 1 -0.518459 -0.888566 -0.347141 5 1 -0.518774 0.887164 -0.346275 6 -1 -1.000000 0.000000 0.000000 7 17 0.117834 0.139133 -2.994454 8 1 0.916751 0.004229 1.731166 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.460870 0.000000 3 H 1.085439 2.109460 0.000000 4 H 1.085751 2.080205 1.771258 0.000000 5 H 1.084478 2.078932 1.770848 1.775730 0.000000 6 X 1.000000 1.770351 2.050514 1.068615 1.067026 7 Cl 3.000000 4.459054 2.758219 2.910207 2.824478 8 H 1.958925 0.955777 2.122687 2.678857 2.675083 6 7 8 6 X 0.000000 7 Cl 3.199323 0.000000 8 H 2.582807 4.794576 0.000000 Interatomic angles: O2-C1-H3=111.0191 O2-C1-H4=108.6462 H3-C1-H4=109.3332 O2-C1-H5=108.6207 H3-C1-H5=109.3906 H4-C1-H5=109.8144 O2-C1-X6= 90. H3-C1-X6=158.9809 H4-C1-X6= 61.477 H5-C1-X6= 61.4215 O2-C1-Cl7=176.5157 H3-C1-Cl7= 66.754 H4-C1-Cl7= 74.7862 H5-C1-Cl7= 70.2534 X6-C1-Cl7= 92.251 C1-O2-H8=106.4275 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 -1.104451 -0.073404 0.025490 2 8 -2.564374 -0.056354 -0.024267 3 1 -0.705441 0.933722 0.093804 4 1 -0.793402 -0.643075 0.895881 5 1 -0.732756 -0.547551 -0.876241 6 17 1.894038 0.016810 -0.004963 7 1 -2.825356 0.862382 0.012118 ---------------------------------------------------------- Rotational constants (GHZ): 124.5832892 1.9747896 1.9683460 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.3789207090 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.274D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.645028690 A.U. after 10 cycles Convg = 0.9322D-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= 37039505 words. Actual scratch disk usage= 36578529 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 = 0.1950286034D-01 E2= -0.7021113860D-01 alpha-beta T2 = 0.1170430512D+00 E2= -0.4558863225D+00 beta-beta T2 = 0.1950286034D-01 E2= -0.7021113860D-01 ANorm= 0.1075197085D+01 E2 = -0.5963085997D+00 EUMP2 = -0.57524133729003D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000878011 0.000030934 0.014072590 2 8 0.000039583 -0.000563381 0.000259087 3 1 -0.000179912 0.000228924 -0.002214920 4 1 0.000016114 0.000107902 -0.001935670 5 1 0.000155878 0.000033815 -0.002145246 6 17 0.000637620 0.000116744 -0.007528835 7 1 0.000208728 0.000045062 -0.000507005 ------------------------------------------------------------------- Cartesian Forces: Max 0.014072590 RMS 0.003585545 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000248( 1) 3 H 1 0.000627( 2) 2 0.004373( 8) 4 H 1 0.000523( 3) 2 0.003830( 9) 3 0.000079( 14) 0 5 H 1 0.000638( 4) 2 0.004199( 10) 3 0.000294( 15) 0 X 1 0.000000( 5) 2 0.001932( 11) 3 0.000142( 16) 0 6 Cl 1 0.007545( 6) 6 0.001936( 12) 2 -0.001319( 17) 0 7 H 2 0.000057( 7) 1 -0.000985( 13) 3 0.000076( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007545377 RMS 0.002579820 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= 9.08D-01 RLast= 1.95D-01 DXMaxT set to 9.81D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.71043 hoc -0.00344 0.17242 hcoh1 -0.03777 0.00055 0.29068 hcoh2 0.03048 -0.00112 -0.12246 0.29019 clcxo -0.11687 0.00287 0.02377 0.03438 0.64781 hoch 0.02614 0.00411 0.00243 0.00208 -0.01992 ch1 -0.00090 -0.00015 -0.00003 -0.00012 0.00059 ch2 -0.00109 0.00093 0.00004 -0.00020 0.00075 ch3 -0.00107 0.00078 0.00003 -0.00018 0.00073 ho 0.00042 -0.00114 0.00001 0.00009 -0.00035 hco1 0.15336 -0.00434 -0.05936 0.05869 -0.00049 hco2 -0.08519 -0.00199 -0.00017 -0.05986 -0.13481 hco3 -0.09085 -0.00154 0.05829 0.00617 0.13800 CO 0.00787 0.05832 0.00299 -0.00250 -0.00234 CCl -0.00006 -0.00085 -0.00017 0.00003 0.00008 hoch ch1 ch2 ch3 ho hoch 0.00888 ch1 0.00034 0.36800 ch2 0.00059 -0.00019 0.36619 ch3 0.00044 -0.00019 0.00000 0.36853 ho -0.00030 0.00018 0.00009 0.00011 0.54652 hco1 0.00376 -0.00376 -0.00354 -0.00365 0.00170 hco2 0.00348 -0.00313 -0.00278 -0.00290 0.00124 hco3 0.00255 -0.00295 -0.00260 -0.00271 0.00119 CO 0.00511 0.00758 0.01168 0.01131 -0.01112 CCl -0.00002 -0.00043 -0.00050 -0.00051 0.00020 hco1 hco2 hco3 CO CCl hco1 0.35020 hco2 0.00620 0.35957 hco3 0.00818 0.01311 0.36136 CO 0.07639 0.07793 0.07786 0.24060 CCl -0.00214 -0.00166 -0.00156 0.00731 0.02431 Eigenvalues --- 0.00703 0.11054 0.14726 0.21439 0.22340 Eigenvalues --- 0.26736 0.36669 0.36828 0.36974 0.42197 Eigenvalues --- 0.46049 0.54702 0.69111 0.886131000.00000 RFO step: Lambda=-1.78410785D-04. Quartic linear search produced a step of 0.02512. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.61008 0.00194 -0.00001 0.00416 0.00416 1.61424 hoc 1.85751 -0.00099 -0.00037 -0.00011 -0.00048 1.85703 hcoh1 2.09898 0.00008 0.00001 0.00147 0.00149 2.10046 hcoh2 -2.09993 0.00029 -0.00001 0.00136 0.00135 -2.09858 clcxo 3.18802 -0.00132 0.00000 -0.00296 -0.00296 3.18506 hoch 0.00461 0.00008 0.00104 -0.02803 -0.02699 -0.02238 ch1 2.05118 0.00063 0.00001 0.00233 0.00234 2.05352 ch2 2.05177 0.00052 -0.00001 0.00220 0.00219 2.05396 ch3 2.04937 0.00064 -0.00001 0.00250 0.00248 2.05185 ho 1.80616 0.00006 -0.00003 -0.00023 -0.00026 1.80589 hco1 1.93765 0.00437 0.00050 0.01242 0.01292 1.95057 hco2 1.89623 0.00383 0.00037 0.01240 0.01278 1.90901 hco3 1.89579 0.00420 0.00031 0.01525 0.01555 1.91134 CO 2.76064 -0.00025 -0.00471 -0.00810 -0.01281 2.74783 CCl 5.66918 0.00755 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.004373 0.000450 NO RMS Force 0.002055 0.000300 NO Maximum Displacement 0.026990 0.001800 NO RMS Displacement 0.010038 0.001200 NO Predicted change in Energy=-9.150502D-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 1.454089( 1) 3 3 H 1 1.086679( 2) 2 111.759( 8) 4 4 H 1 1.086910( 3) 2 109.378( 9) 3 120.348( 14) 0 5 5 H 1 1.085792( 4) 2 109.512( 10) 3 -120.240( 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 92.489( 12) 2 182.491( 17) 0 8 7 H 2 0.955638( 7) 1 106.400( 13) 3 -1.282( 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 1.454089 3 1 1.009252 0.000000 -0.402841 4 1 -0.518047 -0.884838 -0.360640 5 1 -0.515421 0.884175 -0.362656 6 -1 -1.000000 0.000000 0.000000 7 17 0.130291 0.130247 -2.994338 8 1 0.916528 -0.020512 1.723905 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454089 0.000000 3 H 1.086679 2.113475 0.000000 4 H 1.086910 2.084359 1.765606 0.000000 5 H 1.085792 2.085183 1.762954 1.769017 0.000000 6 X 1.000000 1.764759 2.049237 1.070177 1.071496 7 Cl 3.000000 4.452240 2.739597 2.896050 2.812668 8 H 1.952509 0.955638 2.128865 2.674022 2.687503 6 7 8 6 X 0.000000 7 Cl 3.203214 0.000000 8 H 2.577857 4.785678 0.000000 Interatomic angles: O2-C1-H3=111.7593 O2-C1-H4=109.3782 H3-C1-H4=108.6425 O2-C1-H5=109.5118 H3-C1-H5=108.485 H4-C1-H5=109.0169 O2-C1-X6= 90. H3-C1-X6=158.2407 H4-C1-X6= 61.5349 H5-C1-X6= 61.6605 O2-C1-Cl7=176.4793 H3-C1-Cl7= 65.7735 H4-C1-Cl7= 74.0301 H5-C1-Cl7= 69.6283 X6-C1-Cl7= 92.4892 C1-O2-H8=106.4 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 -1.107473 -0.075168 0.023995 2 8 -2.560647 -0.055000 -0.023476 3 1 -0.691825 0.928002 0.065917 4 1 -0.782987 -0.622798 0.905008 5 1 -0.722514 -0.570551 -0.862203 6 17 1.890968 0.017183 -0.004660 7 1 -2.819110 0.864245 0.014335 ---------------------------------------------------------- Rotational constants (GHZ): 125.2051164 1.9803855 1.9738441 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.5229957402 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.265D-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) = -574.645125123 A.U. after 9 cycles Convg = 0.9342D-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= 37095257 words. Actual scratch disk usage= 36633676 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 = 0.1949734992D-01 E2= -0.7024228427D-01 alpha-beta T2 = 0.1169500672D+00 E2= -0.4558355736D+00 beta-beta T2 = 0.1949734992D-01 E2= -0.7024228427D-01 ANorm= 0.1075148719D+01 E2 = -0.5963201421D+00 EUMP2 = -0.57524144526484D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000977966 -0.000213382 0.007708430 2 8 0.000021649 -0.000072435 0.001639152 3 1 -0.000058752 0.000121618 -0.000528431 4 1 0.000070917 -0.000084283 -0.000545030 5 1 0.000033660 0.000178087 -0.000091276 6 17 0.000664302 0.000115275 -0.007830167 7 1 0.000246190 -0.000044880 -0.000352678 ------------------------------------------------------------------- Cartesian Forces: Max 0.007830167 RMS 0.002446721 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.001286( 1) 3 H 1 0.000141( 2) 2 0.001053( 8) 4 H 1 0.000216( 3) 2 0.001031( 9) 3 -0.000201( 14) 0 5 H 1 0.000160( 4) 2 0.000083( 10) 3 0.000230( 15) 0 X 1 0.000000( 5) 2 0.001831( 11) 3 0.000135( 16) 0 6 Cl 1 0.007849( 6) 6 0.001835( 12) 2 -0.001275( 17) 0 7 H 2 0.000138( 7) 1 -0.000737( 13) 3 -0.000068( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007849245 RMS 0.002035237 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 4 5 6 7 Trust test= 1.18D+00 RLast= 3.89D-02 DXMaxT set to 9.81D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.70497 hoc -0.00419 0.17522 hcoh1 -0.03860 0.00137 0.29094 hcoh2 0.02941 -0.00110 -0.12253 0.29001 clcxo -0.11313 0.00346 0.02435 0.03511 0.64524 hoch 0.04046 -0.00265 0.00063 0.00391 -0.02993 ch1 -0.00307 0.00062 0.00011 -0.00042 0.00210 ch2 -0.00342 0.00186 0.00016 -0.00054 0.00238 ch3 -0.00347 0.00174 0.00019 -0.00052 0.00240 ho 0.00059 -0.00164 -0.00013 0.00009 -0.00048 hco1 0.13992 0.00010 -0.05869 0.05680 0.00882 hco2 -0.09812 0.00269 0.00051 -0.06170 -0.12584 hco3 -0.10388 0.00430 0.05967 0.00454 0.14705 CO 0.01505 0.05166 0.00126 -0.00184 -0.00734 CCl -0.00029 -0.00138 -0.00029 -0.00001 0.00022 hoch ch1 ch2 ch3 ho hoch 0.00723 ch1 0.00102 0.36768 ch2 0.00184 -0.00056 0.36579 ch3 0.00119 -0.00054 -0.00038 0.36817 ho 0.00089 0.00004 -0.00007 -0.00006 0.54660 hco1 0.00916 -0.00597 -0.00605 -0.00602 0.00088 hco2 0.00902 -0.00517 -0.00509 -0.00508 0.00042 hco3 0.00026 -0.00420 -0.00418 -0.00401 0.00011 CO 0.01522 0.00667 0.01118 0.01050 -0.01009 CCl 0.00087 -0.00066 -0.00076 -0.00077 0.00026 hco1 hco2 hco3 CO CCl hco1 0.33538 hco2 -0.00756 0.34680 hco3 -0.00108 0.00468 0.35888 CO 0.07024 0.07310 0.06813 0.26309 CCl -0.00356 -0.00300 -0.00299 0.00762 0.02431 Eigenvalues --- 0.00264 0.13164 0.14727 0.20828 0.22399 Eigenvalues --- 0.26741 0.36672 0.36813 0.36952 0.42193 Eigenvalues --- 0.43626 0.54709 0.69113 0.883991000.00000 RFO step: Lambda=-6.29157861D-05. Quartic linear search produced a step of 0.15979. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.61424 0.00184 0.00066 0.00922 0.00989 1.62413 hoc 1.85703 -0.00074 -0.00008 -0.00953 -0.00960 1.84743 hcoh1 2.10046 -0.00020 0.00024 0.00242 0.00266 2.10313 hcoh2 -2.09858 0.00023 0.00022 0.00429 0.00451 -2.09407 clcxo 3.18506 -0.00127 -0.00047 -0.00556 -0.00603 3.17903 hoch -0.02238 -0.00007 -0.00431 -0.12213 -0.12644 -0.14882 ch1 2.05352 0.00014 0.00037 0.00042 0.00080 2.05432 ch2 2.05396 0.00022 0.00035 0.00086 0.00121 2.05517 ch3 2.05185 0.00016 0.00040 0.00043 0.00083 2.05268 ho 1.80589 0.00014 -0.00004 0.00068 0.00064 1.80653 hco1 1.95057 0.00105 0.00206 -0.00183 0.00023 1.95080 hco2 1.90901 0.00103 0.00204 0.00341 0.00546 1.91447 hco3 1.91134 0.00008 0.00249 0.00049 0.00298 1.91432 CO 2.74783 0.00129 -0.00205 0.01348 0.01143 2.75926 CCl 5.66918 0.00785 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.001835 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.126444 0.001800 NO RMS Displacement 0.033080 0.001200 NO Predicted change in Energy=-3.301875D-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 1.460138( 1) 3 3 H 1 1.087100( 2) 2 111.773( 8) 4 4 H 1 1.087548( 3) 2 109.691( 9) 3 120.500( 14) 0 5 5 H 1 1.086231( 4) 2 109.682( 10) 3 -119.981( 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 93.056( 12) 2 182.145( 17) 0 8 7 H 2 0.955975( 7) 1 105.850( 13) 3 -8.527( 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 1.460138 3 1 1.009550 0.000000 -0.403231 4 1 -0.519700 -0.882265 -0.366444 5 1 -0.511093 0.885911 -0.365848 6 -1 -1.000000 0.000000 0.000000 7 17 0.159920 0.112132 -2.993635 8 1 0.909466 -0.136355 1.721229 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.460138 0.000000 3 H 1.087100 2.119277 0.000000 4 H 1.087548 2.094011 1.765885 0.000000 5 H 1.086231 2.092911 1.760281 1.768197 0.000000 6 X 1.000000 1.769746 2.049607 1.069281 1.075971 7 Cl 3.000000 4.458054 2.728487 2.890128 2.820330 8 H 1.951499 0.955975 2.131183 2.637665 2.723766 6 7 8 6 X 0.000000 7 Cl 3.212451 0.000000 8 H 2.574351 4.780535 0.000000 Interatomic angles: O2-C1-H3=111.7726 O2-C1-H4=109.6909 H3-C1-H4=108.59 O2-C1-H5=109.6823 H3-C1-H5=108.1813 H4-C1-H5=108.863 O2-C1-X6= 90. H3-C1-X6=158.2274 H4-C1-X6= 61.454 H5-C1-X6= 61.932 O2-C1-Cl7=176.2671 H3-C1-Cl7= 65.1881 H4-C1-Cl7= 73.7138 H5-C1-Cl7= 70.0322 X6-C1-Cl7= 93.0557 C1-O2-H8=105.8497 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 -1.106491 -0.078473 0.024035 2 8 -2.565622 -0.052996 -0.023806 3 1 -0.682853 0.919275 -0.058531 4 1 -0.778257 -0.517876 0.963157 5 1 -0.723944 -0.678121 -0.796927 6 17 1.891829 0.017751 -0.004617 7 1 -2.812120 0.869751 0.017024 ---------------------------------------------------------- Rotational constants (GHZ): 124.8555333 1.9769637 1.9703537 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.4159060802 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.284D-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) = -574.644947470 A.U. after 10 cycles Convg = 0.7683D-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= 37039505 words. Actual scratch disk usage= 36578501 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 = 0.1952932517D-01 E2= -0.7026441008D-01 alpha-beta T2 = 0.1171624994D+00 E2= -0.4560490324D+00 beta-beta T2 = 0.1952932517D-01 E2= -0.7026441008D-01 ANorm= 0.1075277243D+01 E2 = -0.5965778526D+00 EUMP2 = -0.57524152532256D+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= 2.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000894171 -0.001109081 0.009115220 2 8 0.000272184 0.001232736 -0.002559709 3 1 -0.000157761 0.000253122 0.000076542 4 1 0.000226817 -0.000048724 -0.000289275 5 1 -0.000090522 0.000089156 0.001409093 6 17 0.000682016 0.000072616 -0.007798826 7 1 -0.000038564 -0.000489826 0.000046955 ------------------------------------------------------------------- Cartesian Forces: Max 0.009115220 RMS 0.002734544 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.002513( 1) 3 H 1 -0.000175( 2) 2 -0.000026( 8) 4 H 1 0.000029( 3) 2 0.000610( 9) 3 -0.000426( 14) 0 5 H 1 -0.000359( 4) 2 -0.002808( 10) 3 -0.000065( 15) 0 X 1 0.000000( 5) 2 0.001501( 11) 3 0.000123( 16) 0 6 Cl 1 0.007821( 6) 6 0.001505( 12) 2 -0.001242( 17) 0 7 H 2 0.000046( 7) 1 0.000065( 13) 3 -0.000852( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007821350 RMS 0.002146060 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 4 5 6 7 8 Trust test= 2.42D+00 RLast= 1.28D-01 DXMaxT set to 9.81D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.70266 hoc -0.00422 0.17632 hcoh1 -0.03872 0.00157 0.29115 hcoh2 0.02900 -0.00109 -0.12243 0.29001 clcxo -0.11150 0.00352 0.02451 0.03544 0.64413 hoch 0.05180 -0.00575 -0.00219 0.00398 -0.03903 ch1 -0.00345 0.00082 0.00025 -0.00039 0.00242 ch2 -0.00400 0.00216 0.00029 -0.00056 0.00284 ch3 -0.00381 0.00200 0.00040 -0.00046 0.00271 ho 0.00060 -0.00178 -0.00017 0.00007 -0.00050 hco1 0.13714 0.00130 -0.05809 0.05672 0.01100 hco2 -0.10151 0.00409 0.00107 -0.06192 -0.12323 hco3 -0.10506 0.00555 0.06091 0.00510 0.14829 CO 0.01666 0.05110 0.00185 -0.00127 -0.00846 CCl -0.00029 -0.00154 -0.00030 0.00001 0.00022 hoch ch1 ch2 ch3 ho hoch 0.00014 ch1 -0.00007 0.36773 ch2 0.00186 -0.00053 0.36579 ch3 -0.00111 -0.00044 -0.00030 0.36833 ho 0.00147 0.00000 -0.00011 -0.00011 0.54662 hco1 0.00889 -0.00591 -0.00613 -0.00571 0.00066 hco2 0.01254 -0.00517 -0.00528 -0.00480 0.00020 hco3 -0.01737 -0.00350 -0.00352 -0.00296 -0.00017 CO -0.00405 0.00716 0.01178 0.01099 -0.01016 CCl 0.00066 -0.00069 -0.00080 -0.00081 0.00027 hco1 hco2 hco3 CO CCl hco1 0.33447 hco2 -0.00894 0.34474 hco3 0.00143 0.00713 0.36536 CO 0.07246 0.07644 0.07087 0.26302 CCl -0.00377 -0.00319 -0.00317 0.00744 0.02431 Eigenvalues --- -0.00640 0.13143 0.14729 0.20550 0.22408 Eigenvalues --- 0.26787 0.36672 0.36816 0.36972 0.42203 Eigenvalues --- 0.44187 0.54716 0.69116 0.883861000.00000 RFO step: Lambda=-6.59056486D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.981) exceeded in Quadratic search. -- Step size scaled by 0.175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.62413 0.00150 0.00000 0.07458 0.07458 1.69871 hoc 1.84743 0.00006 0.00000 -0.02080 -0.02080 1.82662 hcoh1 2.10313 -0.00043 0.00000 0.02087 0.02087 2.12400 hcoh2 -2.09407 -0.00007 0.00000 0.03046 0.03046 -2.06361 clcxo 3.17903 -0.00124 0.00000 -0.03759 -0.03759 3.14144 hoch -0.14882 -0.00085 0.00000 -1.00911 -1.00911 -1.15793 ch1 2.05432 -0.00017 0.00000 0.00217 0.00217 2.05649 ch2 2.05517 0.00003 0.00000 0.00818 0.00818 2.06335 ch3 2.05268 -0.00036 0.00000 -0.00026 -0.00026 2.05242 ho 1.80653 0.00005 0.00000 0.00186 0.00186 1.80839 hco1 1.95080 -0.00003 0.00000 0.00506 0.00506 1.95586 hco2 1.91447 0.00061 0.00000 0.05815 0.05815 1.97262 hco3 1.91432 -0.00281 0.00000 -0.01046 -0.01046 1.90385 CO 2.75926 -0.00251 0.00000 -0.03406 -0.03406 2.72520 CCl 5.66918 0.00782 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.002808 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 1.009111 0.001800 NO RMS Displacement 0.262276 0.001200 NO Predicted change in Energy=-3.298674D-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 1.442113( 1) 3 3 H 1 1.088247( 2) 2 112.062( 8) 4 4 H 1 1.091876( 3) 2 113.023( 9) 3 121.696( 14) 0 5 5 H 1 1.086094( 4) 2 109.083( 10) 3 -118.236( 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 97.329( 12) 2 179.992( 17) 0 8 7 H 2 0.956960( 7) 1 104.658( 13) 3 -66.345( 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 1.442113 3 1 1.008561 0.000000 -0.408762 4 1 -0.527992 -0.855025 -0.427025 5 1 -0.485603 0.904273 -0.355080 6 -1 -1.000000 0.000000 0.000000 7 17 0.382694 -0.000441 -2.975491 8 1 0.371470 -0.848024 1.684267 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442113 0.000000 3 H 1.088247 2.107827 0.000000 4 H 1.091876 2.122150 1.758521 0.000000 5 H 1.086094 2.069643 1.747317 1.761278 0.000000 6 X 1.000000 1.754904 2.049733 1.065932 1.099271 7 Cl 3.000000 4.434149 2.641932 2.838017 2.904995 8 H 1.921950 0.956960 2.346444 2.294915 2.822066 6 7 8 6 X 0.000000 7 Cl 3.281065 0.000000 8 H 2.331701 4.736229 0.000000 Interatomic angles: O2-C1-H3=112.0623 O2-C1-H4=113.0225 H3-C1-H4=107.533 O2-C1-H5=109.0827 H3-C1-H5=106.9519 H4-C1-H5=107.9338 O2-C1-X6= 90. H3-C1-X6=157.9377 H4-C1-X6= 61.0816 H5-C1-X6= 63.4416 O2-C1-Cl7=172.6711 H3-C1-Cl7= 60.6088 H4-C1-Cl7= 70.954 H5-C1-Cl7= 74.5079 X6-C1-Cl7= 97.3289 C1-O2-H8=104.6578 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 1.113963 0.086425 0.063545 2 8 2.550235 0.044134 -0.059025 3 1 0.617925 -0.409259 -0.768636 4 1 0.750250 -0.373661 0.984538 5 1 0.787247 1.122182 0.055461 6 17 -1.883214 -0.019329 -0.012286 7 1 2.773557 -0.882286 0.028418 ---------------------------------------------------------- Rotational constants (GHZ): 121.5494145 1.9952570 1.9890397 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.8282218393 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.196D-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) = -574.646039830 A.U. after 14 cycles Convg = 0.3517D-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= 37095257 words. Actual scratch disk usage= 36633688 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 = 0.1951677879D-01 E2= -0.7034006118D-01 alpha-beta T2 = 0.1169422643D+00 E2= -0.4559707647D+00 beta-beta T2 = 0.1951677879D-01 E2= -0.7034006118D-01 ANorm= 0.1075163161D+01 E2 = -0.5966508871D+00 EUMP2 = -0.57524269071722D+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= 2.94D-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 0.003172664 0.000796677 -0.001902745 2 8 -0.003119681 -0.000849750 0.000789363 3 1 0.000514769 -0.000218137 0.001543999 4 1 -0.000890846 0.000381870 0.002793351 5 1 -0.001062274 0.000555859 0.003241066 6 17 0.000508959 -0.000283863 -0.008638092 7 1 0.000876408 -0.000382655 0.002173057 ------------------------------------------------------------------- Cartesian Forces: Max 0.008638092 RMS 0.002482051 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.002962( 1) 3 H 1 -0.000103( 2) 2 -0.003340( 8) 4 H 1 -0.000961( 3) 2 -0.005420( 9) 3 0.001820( 14) 0 5 H 1 -0.000122( 4) 2 -0.006952( 10) 3 -0.001305( 15) 0 X 1 0.000000( 5) 2 -0.003385( 11) 3 0.000205( 16) 0 6 Cl 1 0.008632( 6) 6 -0.003385( 12) 2 -0.001589( 17) 0 7 H 2 0.001229( 7) 1 0.003481( 13) 3 0.001136( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008632488 RMS 0.003484347 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 9 Trust test= 3.53D-01 RLast= 1.02D+00 DXMaxT set to 9.81D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.70266 hoc -0.00422 0.17632 hcoh1 -0.03872 0.00157 0.29115 hcoh2 0.02900 -0.00109 -0.12243 0.29001 clcxo -0.11150 0.00352 0.02451 0.03544 0.64413 hoch 0.05180 -0.00575 -0.00219 0.00398 -0.03903 ch1 -0.00345 0.00082 0.00025 -0.00039 0.00242 ch2 -0.00400 0.00216 0.00029 -0.00056 0.00284 ch3 -0.00381 0.00200 0.00040 -0.00046 0.00271 ho 0.00060 -0.00178 -0.00017 0.00007 -0.00050 hco1 0.13714 0.00130 -0.05809 0.05672 0.01100 hco2 -0.10151 0.00409 0.00107 -0.06192 -0.12323 hco3 -0.10506 0.00555 0.06091 0.00510 0.14829 CO 0.01666 0.05110 0.00185 -0.00127 -0.00846 CCl -0.00029 -0.00154 -0.00030 0.00001 0.00022 hoch ch1 ch2 ch3 ho hoch 0.00014 ch1 -0.00007 0.36773 ch2 0.00186 -0.00053 0.36579 ch3 -0.00111 -0.00044 -0.00030 0.36833 ho 0.00147 0.00000 -0.00011 -0.00011 0.54662 hco1 0.00889 -0.00591 -0.00613 -0.00571 0.00066 hco2 0.01254 -0.00517 -0.00528 -0.00480 0.00020 hco3 -0.01737 -0.00350 -0.00352 -0.00296 -0.00017 CO -0.00405 0.00716 0.01178 0.01099 -0.01016 CCl 0.00066 -0.00069 -0.00080 -0.00081 0.00027 hco1 hco2 hco3 CO CCl hco1 0.33447 hco2 -0.00894 0.34474 hco3 0.00143 0.00713 0.36536 CO 0.07246 0.07644 0.07087 0.26302 CCl -0.00377 -0.00319 -0.00317 0.00744 0.02431 Eigenvalues --- -0.00640 0.13143 0.14729 0.20550 0.22408 Eigenvalues --- 0.26787 0.36672 0.36816 0.36972 0.42203 Eigenvalues --- 0.44187 0.54716 0.69116 0.883861000.00000 RFO step: Lambda=-6.39521064D-03. Quartic linear search produced a step of -0.17342. Maximum step size ( 0.981) exceeded in Quadratic search. -- Step size scaled by 0.003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.69871 -0.00339 -0.01293 0.07423 0.06130 1.76001 hoc 1.82662 0.00348 0.00361 -0.02137 -0.01777 1.80886 hcoh1 2.12400 0.00182 -0.00362 0.02085 0.01723 2.14123 hcoh2 -2.06361 -0.00131 -0.00528 0.03040 0.02512 -2.03849 clcxo 3.14144 -0.00159 0.00652 -0.03767 -0.03115 3.11030 hoch -1.15793 0.00114 0.17500 -1.00924 -0.83425 -1.99218 ch1 2.05649 -0.00010 -0.00038 0.00220 0.00183 2.05832 ch2 2.06335 -0.00096 -0.00142 0.00810 0.00668 2.07003 ch3 2.05242 -0.00012 0.00004 -0.00015 -0.00011 2.05231 ho 1.80839 0.00123 -0.00032 0.00189 0.00156 1.80996 hco1 1.95586 -0.00334 -0.00088 0.00479 0.00391 1.95977 hco2 1.97262 -0.00542 -0.01008 0.05729 0.04720 2.01982 hco3 1.90385 -0.00695 0.00181 -0.00959 -0.00777 1.89608 CO 2.72520 0.00296 0.00591 -0.03222 -0.02631 2.69889 CCl 5.66918 0.00863 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.006952 0.000450 NO RMS Force 0.003077 0.000300 NO Maximum Displacement 0.834248 0.001800 NO RMS Displacement 0.216793 0.001200 NO Predicted change in Energy=-2.254247D-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 1.428190( 1) 3 3 H 1 1.089215( 2) 2 112.286( 8) 4 4 H 1 1.095410( 3) 2 115.727( 9) 3 122.683( 14) 0 5 5 H 1 1.086037( 4) 2 108.637( 10) 3 -116.797( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.000000( 6) 6 100.841( 12) 2 178.207( 17) 0 8 7 H 2 0.957788( 7) 1 103.640( 13) 3 -114.143( 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 1.428190 3 1 1.007851 0.000000 -0.413070 4 1 -0.532879 -0.830579 -0.475502 5 1 -0.463940 0.918573 -0.347072 6 -1 -1.000000 0.000000 0.000000 7 17 0.564248 -0.092199 -2.945017 8 1 -0.380708 -0.849355 1.654053 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428190 0.000000 3 H 1.089215 2.099047 0.000000 4 H 1.095410 2.144263 1.751459 0.000000 5 H 1.086037 2.051968 1.736174 1.755215 0.000000 6 X 1.000000 1.743481 2.049900 1.064972 1.118747 7 Cl 3.000000 4.410421 2.572166 2.801321 2.971219 8 H 1.897956 0.957788 2.631064 2.135068 2.671517 6 7 8 6 X 0.000000 7 Cl 3.335940 0.000000 8 H 1.959801 4.755804 0.000000 Interatomic angles: O2-C1-H3=112.2864 O2-C1-H4=115.7271 H3-C1-H4=106.5891 O2-C1-H5=108.6373 H3-C1-H5=105.9072 H4-C1-H5=107.1445 O2-C1-X6= 90. H3-C1-X6=157.7136 H4-C1-X6= 60.8915 H5-C1-X6= 64.7109 O2-C1-Cl7=169.0135 H3-C1-Cl7= 56.8852 H4-C1-Cl7= 69.0264 H5-C1-Cl7= 78.0312 X6-C1-Cl7=100.8409 C1-O2-H8=103.6398 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 -1.119628 -0.025626 0.110384 2 8 -2.531514 -0.087770 -0.095632 3 1 -0.559532 -0.332073 -0.772097 4 1 -0.725000 0.952136 0.407325 5 1 -0.851660 -0.729948 0.892432 6 17 1.877253 0.008091 -0.022159 7 1 -2.807225 0.828249 -0.048200 ---------------------------------------------------------- Rotational constants (GHZ): 119.2994790 2.0093125 2.0054392 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 86.1626126673 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.289D-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) = -574.642357990 A.U. after 14 cycles Convg = 0.3976D-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= 37085965 words. Actual scratch disk usage= 36624561 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 = 0.1952566411D-01 E2= -0.7046563034D-01 alpha-beta T2 = 0.1168227582D+00 E2= -0.4560528363D+00 beta-beta T2 = 0.1952566411D-01 E2= -0.7046563034D-01 ANorm= 0.1075115848D+01 E2 = -0.5969840970D+00 EUMP2 = -0.57523934208681D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.32D-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 0.005609713 0.009813968 -0.015895502 2 8 -0.006162081 -0.011144959 0.009368622 3 1 -0.000245692 -0.002396783 0.004632405 4 1 0.000658564 0.000465179 0.007470698 5 1 -0.002448671 0.001972446 -0.001290160 6 17 0.000501334 -0.000576967 -0.009635588 7 1 0.002086832 0.001867116 0.005349524 ------------------------------------------------------------------- Cartesian Forces: Max 0.015895502 RMS 0.006382887 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.014718( 1) 3 H 1 -0.001984( 2) 2 -0.008631( 8) 4 H 1 -0.003916( 3) 2 -0.013260( 9) 3 -0.000565( 14) 0 5 H 1 0.003127( 4) 2 0.000630( 10) 3 -0.002521( 15) 0 X 1 0.000000( 5) 2 -0.007484( 11) 3 0.000528( 16) 0 6 Cl 1 0.009571( 6) 6 -0.007497( 12) 2 -0.001532( 17) 0 7 H 2 -0.001224( 7) 1 0.010501( 13) 3 0.002006( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014718147 RMS 0.006771295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 Trust test=-1.49D+00 RLast= 8.40D-01 DXMaxT set to 4.91D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.70266 hoc -0.00422 0.17632 hcoh1 -0.03872 0.00157 0.29115 hcoh2 0.02900 -0.00109 -0.12243 0.29001 clcxo -0.11150 0.00352 0.02451 0.03544 0.64413 hoch 0.05180 -0.00575 -0.00219 0.00398 -0.03903 ch1 -0.00345 0.00082 0.00025 -0.00039 0.00242 ch2 -0.00400 0.00216 0.00029 -0.00056 0.00284 ch3 -0.00381 0.00200 0.00040 -0.00046 0.00271 ho 0.00060 -0.00178 -0.00017 0.00007 -0.00050 hco1 0.13714 0.00130 -0.05809 0.05672 0.01100 hco2 -0.10151 0.00409 0.00107 -0.06192 -0.12323 hco3 -0.10506 0.00555 0.06091 0.00510 0.14829 CO 0.01666 0.05110 0.00185 -0.00127 -0.00846 CCl -0.00029 -0.00154 -0.00030 0.00001 0.00022 hoch ch1 ch2 ch3 ho hoch 0.00014 ch1 -0.00007 0.36773 ch2 0.00186 -0.00053 0.36579 ch3 -0.00111 -0.00044 -0.00030 0.36833 ho 0.00147 0.00000 -0.00011 -0.00011 0.54662 hco1 0.00889 -0.00591 -0.00613 -0.00571 0.00066 hco2 0.01254 -0.00517 -0.00528 -0.00480 0.00020 hco3 -0.01737 -0.00350 -0.00352 -0.00296 -0.00017 CO -0.00405 0.00716 0.01178 0.01099 -0.01016 CCl 0.00066 -0.00069 -0.00080 -0.00081 0.00027 hco1 hco2 hco3 CO CCl hco1 0.33447 hco2 -0.00894 0.34474 hco3 0.00143 0.00713 0.36536 CO 0.07246 0.07644 0.07087 0.26302 CCl -0.00377 -0.00319 -0.00317 0.00744 0.02431 Eigenvalues --- -0.00640 0.13143 0.14729 0.20550 0.22408 Eigenvalues --- 0.26787 0.36672 0.36816 0.36972 0.42203 Eigenvalues --- 0.44187 0.54716 0.69116 0.883861000.00000 RFO step: Lambda=-9.13791539D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.491) exceeded in Quadratic search. -- Step size scaled by 0.339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.76001 -0.00750 0.00000 -0.04300 -0.04300 1.71701 hoc 1.80886 0.01050 0.00000 0.02292 0.02292 1.83177 hcoh1 2.14123 -0.00057 0.00000 -0.01557 -0.01557 2.12565 hcoh2 -2.03849 -0.00252 0.00000 -0.02107 -0.02107 -2.05956 clcxo 3.11030 -0.00153 0.00000 0.01414 0.01414 3.12444 hoch -1.99218 0.00201 0.00000 0.49987 0.49987 -1.49231 ch1 2.05832 -0.00198 0.00000 -0.00399 -0.00399 2.05433 ch2 2.07003 -0.00392 0.00000 -0.00904 -0.00904 2.06098 ch3 2.05231 0.00313 0.00000 0.00149 0.00149 2.05380 ho 1.80996 -0.00122 0.00000 -0.00112 -0.00112 1.80884 hco1 1.95977 -0.00863 0.00000 -0.01459 -0.01459 1.94518 hco2 2.01982 -0.01326 0.00000 -0.05159 -0.05159 1.96823 hco3 1.89608 0.00063 0.00000 0.00137 0.00137 1.89745 CO 2.69889 0.01472 0.00000 0.04296 0.04296 2.74185 CCl 5.66918 0.00957 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.014718 0.000450 NO RMS Force 0.006956 0.000300 NO Maximum Displacement 0.499873 0.001800 NO RMS Displacement 0.131138 0.001200 NO Predicted change in Energy=-4.001844D-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 1.450925( 1) 3 3 H 1 1.087105( 2) 2 111.450( 8) 4 4 H 1 1.090624( 3) 2 112.771( 9) 3 121.791( 14) 0 5 5 H 1 1.086823( 4) 2 108.716( 10) 3 -118.004( 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 98.377( 12) 2 179.017( 17) 0 8 7 H 2 0.957197( 7) 1 104.953( 13) 3 -85.503( 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 1.450925 3 1 1.011807 0.000000 -0.397548 4 1 -0.529782 -0.854751 -0.422130 5 1 -0.483320 0.908830 -0.348731 6 -1 -1.000000 0.000000 0.000000 7 17 0.437077 -0.050909 -2.967553 8 1 0.072512 -0.921937 1.697905 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450925 0.000000 3 H 1.087105 2.107275 0.000000 4 H 1.090624 2.125936 1.762867 0.000000 5 H 1.086823 2.073242 1.750360 1.765719 0.000000 6 X 1.000000 1.762153 2.050710 1.062966 1.102064 7 Cl 3.000000 4.440335 2.633976 2.839042 2.937083 8 H 1.933419 0.957197 2.474504 2.204954 2.801674 6 7 8 6 X 0.000000 7 Cl 3.297598 0.000000 8 H 2.209781 4.760052 0.000000 Interatomic angles: O2-C1-H3=111.4503 O2-C1-H4=112.7713 H3-C1-H4=108.0936 O2-C1-H5=108.7157 H3-C1-H5=107.2514 H4-C1-H5=108.3702 O2-C1-X6= 90. H3-C1-X6=158.5497 H4-C1-X6= 60.9377 H5-C1-X6= 63.5953 O2-C1-Cl7=171.5656 H3-C1-Cl7= 60.1758 H4-C1-Cl7= 71.0105 H5-C1-Cl7= 76.2067 X6-C1-Cl7= 98.3774 C1-O2-H8=104.9529 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 -1.111014 0.075612 -0.080627 2 8 -2.553411 0.051775 0.074631 3 1 -0.606468 -0.131203 0.859829 4 1 -0.754256 -0.641159 -0.821183 5 1 -0.810560 1.071525 -0.395380 6 17 1.885991 -0.017552 0.015696 7 1 -2.797191 -0.868654 -0.023384 ---------------------------------------------------------- Rotational constants (GHZ): 120.2413748 1.9891865 1.9837721 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.6484890099 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.276D-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) = -574.645280578 A.U. after 14 cycles Convg = 0.4104D-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= 37095257 words. Actual scratch disk usage= 36633702 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 = 0.1953953674D-01 E2= -0.7033034179D-01 alpha-beta T2 = 0.1171231906D+00 E2= -0.4561107059D+00 beta-beta T2 = 0.1953953674D-01 E2= -0.7033034179D-01 ANorm= 0.1075268461D+01 E2 = -0.5967713894D+00 EUMP2 = -0.57524205196697D+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= 5.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004180431 0.002591742 0.003206561 2 8 -0.004727446 -0.001805012 -0.001638606 3 1 0.000290519 -0.001238546 0.001155658 4 1 -0.000753085 0.000620746 0.002114461 5 1 -0.000993112 0.000034376 0.002256354 6 17 0.000381473 -0.000437694 -0.008596336 7 1 0.001621219 0.000234387 0.001501907 ------------------------------------------------------------------- Cartesian Forces: Max 0.008596336 RMS 0.002728998 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000137( 1) 3 H 1 -0.000152( 2) 2 -0.002428( 8) 4 H 1 -0.000939( 3) 2 -0.003914( 9) 3 0.001838( 14) 0 5 H 1 -0.000254( 4) 2 -0.004716( 10) 3 -0.001674( 15) 0 X 1 0.000000( 5) 2 -0.004961( 11) 3 0.000325( 16) 0 6 Cl 1 0.008566( 6) 6 -0.004966( 12) 2 -0.001628( 17) 0 7 H 2 0.000285( 7) 1 0.002674( 13) 3 0.002857( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008566366 RMS 0.003261104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 9 Trust test=-1.60D-01 RLast= 3.36D-01 DXMaxT set to 2.45D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.70333 hoc -0.00434 0.17620 hcoh1 -0.03868 0.00156 0.29115 hcoh2 0.02917 -0.00111 -0.12242 0.29006 clcxo -0.11178 0.00373 0.02451 0.03536 0.64406 hoch 0.04537 -0.00188 -0.00240 0.00216 -0.03947 ch1 -0.00344 0.00086 0.00025 -0.00039 0.00236 ch2 -0.00394 0.00222 0.00030 -0.00055 0.00274 ch3 -0.00386 0.00197 0.00039 -0.00046 0.00278 ho 0.00072 -0.00176 -0.00016 0.00010 -0.00060 hco1 0.13710 0.00147 -0.05808 0.05669 0.01084 hco2 -0.10136 0.00421 0.00109 -0.06189 -0.12345 hco3 -0.10539 0.00557 0.06089 0.00502 0.14847 CO 0.01682 0.05087 0.00185 -0.00121 -0.00830 CCl -0.00028 -0.00154 -0.00030 0.00001 0.00021 hoch ch1 ch2 ch3 ho hoch 0.00949 ch1 -0.00107 0.36771 ch2 0.00001 -0.00055 0.36576 ch3 0.00024 -0.00042 -0.00028 0.36832 ho -0.00055 -0.00002 -0.00013 -0.00011 0.54663 hco1 0.00620 -0.00596 -0.00621 -0.00566 0.00060 hco2 0.00839 -0.00521 -0.00534 -0.00477 0.00018 hco3 -0.01350 -0.00350 -0.00353 -0.00295 -0.00021 CO -0.00169 0.00722 0.01190 0.01091 -0.01007 CCl 0.00051 -0.00069 -0.00080 -0.00081 0.00027 hco1 hco2 hco3 CO CCl hco1 0.33428 hco2 -0.00912 0.34463 hco3 0.00150 0.00710 0.36550 CO 0.07268 0.07668 0.07074 0.26277 CCl -0.00377 -0.00320 -0.00318 0.00745 0.02431 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step Scaled up to rms of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.71701 -0.00497 0.00000 -0.09954 -0.09954 1.61747 hoc 1.83177 0.00267 0.00000 0.05361 0.05361 1.88538 hcoh1 2.12565 0.00184 0.00000 0.03684 0.03684 2.16249 hcoh2 -2.05956 -0.00167 0.00000 -0.03356 -0.03356 -2.09312 clcxo 3.12444 -0.00163 0.00000 -0.03262 -0.03262 3.09182 hoch -1.49231 0.00286 0.00000 0.05726 0.05726 -1.43504 ch1 2.05433 -0.00015 0.00000 -0.00305 -0.00305 2.05128 ch2 2.06098 -0.00094 0.00000 -0.01882 -0.01882 2.04216 ch3 2.05380 -0.00025 0.00000 -0.00508 -0.00508 2.04871 ho 1.80884 0.00028 0.00000 0.00570 0.00570 1.81454 hco1 1.94518 -0.00243 0.00000 -0.04867 -0.04867 1.89651 hco2 1.96823 -0.00391 0.00000 -0.07845 -0.07845 1.88978 hco3 1.89745 -0.00472 0.00000 -0.09454 -0.09454 1.80291 CO 2.74185 -0.00014 0.00000 -0.00274 -0.00274 2.73911 CCl 5.66918 0.00857 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.004966 0.000450 NO RMS Force 0.002582 0.000300 NO Maximum Displacement 0.099540 0.001800 NO RMS Displacement 0.050000 0.001200 NO Predicted change in Energy=-5.716884D-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 1.449475( 1) 3 3 H 1 1.085491( 2) 2 108.662( 8) 4 4 H 1 1.080663( 3) 2 108.276( 9) 3 123.902( 14) 0 5 5 H 1 1.084133( 4) 2 103.299( 10) 3 -119.927( 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 92.674( 12) 2 177.148( 17) 0 8 7 H 2 0.960215( 7) 1 108.025( 13) 3 -82.222( 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 1.449475 3 1 1.028419 0.000000 -0.347338 4 1 -0.572357 -0.851699 -0.338895 5 1 -0.526367 0.914379 -0.249384 6 -1 -1.000000 0.000000 0.000000 7 17 0.139966 -0.149109 -2.993021 8 1 0.123574 -0.904692 1.746588 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449475 0.000000 3 H 1.085491 2.070309 0.000000 4 H 1.080663 2.061856 1.813269 0.000000 5 H 1.084133 1.999818 1.806390 1.768943 0.000000 6 X 1.000000 1.760959 2.057943 1.011493 1.059533 7 Cl 3.000000 4.447201 2.794857 2.836445 3.017043 8 H 1.970865 0.960215 2.453923 2.199174 2.777651 6 7 8 6 X 0.000000 7 Cl 3.206233 0.000000 8 H 2.265271 4.799487 0.000000 Interatomic angles: O2-C1-H3=108.6618 O2-C1-H4=108.2763 H3-C1-H4=113.6684 O2-C1-H5=103.2989 H3-C1-H5=112.7298 H4-C1-H5=109.599 O2-C1-X6= 90. H3-C1-X6=161.3382 H4-C1-X6= 58.0192 H5-C1-X6= 60.9535 O2-C1-Cl7=176.0911 H3-C1-Cl7= 68.6884 H4-C1-Cl7= 70.8931 H5-C1-Cl7= 80.5072 X6-C1-Cl7= 92.6741 C1-O2-H8=108.0245 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 -1.102569 0.081215 -0.017005 2 8 -2.550998 0.045351 0.024756 3 1 -0.721349 -0.116095 0.980005 4 1 -0.767193 -0.629994 -0.758313 5 1 -0.887713 1.088351 -0.355913 6 17 1.895691 -0.018796 0.003860 7 1 -2.827096 -0.872833 -0.027425 ---------------------------------------------------------- Rotational constants (GHZ): 121.2971645 1.9796876 1.9735914 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.5024181116 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.170D-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) = -574.644903579 A.U. after 11 cycles Convg = 0.4598D-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= 37085965 words. Actual scratch disk usage= 36624591 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 = 0.1944096879D-01 E2= -0.7012731139D-01 alpha-beta T2 = 0.1167579891D+00 E2= -0.4555765130D+00 beta-beta T2 = 0.1944096879D-01 E2= -0.7012731139D-01 ANorm= 0.1075006943D+01 E2 = -0.5958311358D+00 EUMP2 = -0.57524073471502D+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= 3.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002189883 0.002520865 0.022860594 2 8 -0.000919743 -0.001644337 0.014652490 3 1 -0.003490098 -0.000808342 -0.008104511 4 1 0.001736395 -0.002333813 -0.009974966 5 1 0.003555814 0.000289511 -0.008983866 6 17 -0.000001502 -0.000477848 -0.007150053 7 1 0.001309016 0.002453964 -0.003299688 ------------------------------------------------------------------- Cartesian Forces: Max 0.022860594 RMS 0.007243696 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.011353( 1) 3 H 1 -0.000713( 2) 2 0.018041( 8) 4 H 1 0.004048( 3) 2 0.018723( 9) 3 -0.005319( 14) 0 5 H 1 0.000584( 4) 2 0.018630( 10) 3 0.006432( 15) 0 X 1 0.000000( 5) 2 -0.001900( 11) 3 0.000127( 16) 0 6 Cl 1 0.007157( 6) 6 -0.001904( 12) 2 -0.000688( 17) 0 7 H 2 -0.003165( 7) 1 -0.004428( 13) 3 0.002811( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018722596 RMS 0.008613108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 12 9 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.66537 hoc 0.01027 0.17494 hcoh1 -0.02686 -0.00082 0.28856 hcoh2 0.01913 0.00148 -0.11991 0.28777 clcxo -0.12948 0.00860 0.02897 0.03124 0.63682 hoch -0.02366 0.00350 0.00722 -0.00982 -0.06048 ch1 -0.00487 0.00109 0.00053 -0.00067 0.00182 ch2 -0.00919 0.00267 0.00115 -0.00148 0.00097 ch3 -0.00455 0.00183 0.00041 -0.00054 0.00268 ho 0.00190 -0.00157 -0.00021 0.00024 -0.00041 hco1 0.11827 0.00565 -0.05379 0.05261 0.00349 hco2 -0.11670 0.00214 0.00194 -0.06362 -0.12707 hco3 -0.13075 0.00763 0.06496 0.00052 0.14037 CO 0.01874 0.05164 0.00205 -0.00116 -0.00806 CCl -0.00054 -0.00135 -0.00017 -0.00009 0.00004 hoch ch1 ch2 ch3 ho hoch 0.00421 ch1 -0.00237 0.36768 ch2 -0.00212 -0.00063 0.36560 ch3 0.00162 -0.00041 -0.00023 0.36833 ho -0.00260 -0.00003 -0.00020 -0.00014 0.54668 hco1 -0.01233 -0.00646 -0.00772 -0.00570 0.00070 hco2 0.01945 -0.00519 -0.00459 -0.00435 -0.00047 hco3 -0.01747 -0.00385 -0.00426 -0.00275 -0.00053 CO -0.00501 0.00720 0.01163 0.01077 -0.00985 CCl -0.00048 -0.00070 -0.00087 -0.00082 0.00029 hco1 hco2 hco3 CO CCl hco1 0.32713 hco2 -0.01114 0.35294 hco3 -0.00552 0.01073 0.36204 CO 0.07259 0.07465 0.06914 0.26311 CCl -0.00397 -0.00347 -0.00351 0.00750 0.02431 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.76199. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.61747 -0.00190 0.06190 0.00000 0.06190 1.67937 hoc 1.88538 -0.00443 -0.04477 0.00000 -0.04477 1.84061 hcoh1 2.16249 -0.00532 -0.02934 0.00000 -0.02934 2.13316 hcoh2 -2.09312 0.00643 0.02249 0.00000 0.02249 -2.07064 clcxo 3.09182 -0.00069 0.03782 0.00000 0.03782 3.12963 hoch -1.43504 0.00281 0.21116 0.00000 0.21116 -1.22389 ch1 2.05128 -0.00071 0.00397 0.00000 0.00397 2.05525 ch2 2.04216 0.00405 0.01615 0.00000 0.01615 2.05830 ch3 2.04871 0.00058 0.00282 0.00000 0.00282 2.05154 ho 1.81454 -0.00316 -0.00469 0.00000 -0.00469 1.80986 hco1 1.89651 0.01804 0.04522 0.00000 0.04522 1.94173 hco2 1.88978 0.01872 0.06312 0.00000 0.06312 1.95290 hco3 1.80291 0.01863 0.07692 0.00000 0.07692 1.87983 CO 2.73911 0.01135 -0.01060 0.00000 -0.01060 2.72851 CCl 5.66918 0.00716 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.018723 0.000450 NO RMS Force 0.009564 0.000300 NO Maximum Displacement 0.211157 0.001800 NO RMS Displacement 0.066124 0.001200 NO Predicted change in Energy=-2.110073D-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 1.443865( 1) 3 3 H 1 1.087591( 2) 2 111.253( 8) 4 4 H 1 1.089207( 3) 2 111.893( 9) 3 122.221( 14) 0 5 5 H 1 1.085628( 4) 2 107.706( 10) 3 -118.639( 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 96.221( 12) 2 179.315( 17) 0 8 7 H 2 0.957735( 7) 1 105.459( 13) 3 -70.124( 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 1.443865 3 1 1.013623 0.000000 -0.394237 4 1 -0.538868 -0.855013 -0.406135 5 1 -0.495676 0.907676 -0.330177 6 -1 -1.000000 0.000000 0.000000 7 17 0.325091 -0.035669 -2.982121 8 1 0.313842 -0.868095 1.699150 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443865 0.000000 3 H 1.087591 2.099060 0.000000 4 H 1.089207 2.108062 1.772405 0.000000 5 H 1.085628 2.053484 1.762374 1.764854 0.000000 6 X 1.000000 1.756345 2.051853 1.052918 1.089603 7 Cl 3.000000 4.438052 2.678150 2.837860 2.931955 8 H 1.933700 0.957735 2.371825 2.271456 2.815466 6 7 8 6 X 0.000000 7 Cl 3.263462 0.000000 8 H 2.316653 4.754719 0.000000 Interatomic angles: O2-C1-H3=111.253 O2-C1-H4=111.8929 H3-C1-H4=109.0217 O2-C1-H5=107.7061 H3-C1-H5=108.3779 H4-C1-H5=108.4831 O2-C1-X6= 90. H3-C1-X6=158.747 H4-C1-X6= 60.3478 H5-C1-X6= 62.8334 O2-C1-Cl7=173.7415 H3-C1-Cl7= 62.5277 H4-C1-Cl7= 70.9513 H5-C1-Cl7= 75.942 X6-C1-Cl7= 96.221 C1-O2-H8=105.4591 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 1.111136 0.082001 0.052574 2 8 2.550870 0.046584 -0.050661 3 1 0.641974 -0.350254 -0.828276 4 1 0.754439 -0.442284 0.938161 5 1 0.810767 1.122771 0.124441 6 17 -1.886517 -0.018674 -0.010182 7 1 2.789841 -0.877464 0.028618 ---------------------------------------------------------- Rotational constants (GHZ): 121.9832423 1.9909236 1.9846577 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.7400307477 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.182D-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) = -574.646527174 A.U. after 13 cycles Convg = 0.6028D-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= 37095257 words. Actual scratch disk usage= 36633688 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 = 0.1949172661D-01 E2= -0.7027184691D-01 alpha-beta T2 = 0.1168704914D+00 E2= -0.4558309517D+00 beta-beta T2 = 0.1949172661D-01 E2= -0.7027184691D-01 ANorm= 0.1075106481D+01 E2 = -0.5963746455D+00 EUMP2 = -0.57524290181905D+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= 5.50D-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 0.002164753 0.001179417 0.004173315 2 8 -0.002721759 -0.000999791 0.003740857 3 1 -0.000594641 -0.000371293 -0.000799694 4 1 -0.000141498 0.000021783 -0.000205507 5 1 0.000115095 0.000195871 0.000494768 6 17 0.000360449 -0.000339599 -0.008261480 7 1 0.000817601 0.000313612 0.000857742 ------------------------------------------------------------------- Cartesian Forces: Max 0.008261480 RMS 0.002364270 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.004599( 1) 3 H 1 -0.000264( 2) 2 0.001975( 8) 4 H 1 0.000130( 3) 2 0.000349( 9) 3 0.000251( 14) 0 5 H 1 -0.000039( 4) 2 -0.001040( 10) 3 0.000381( 15) 0 X 1 0.000000( 5) 2 -0.003044( 11) 3 0.000184( 16) 0 6 Cl 1 0.008255( 6) 6 -0.003046( 12) 2 -0.001357( 17) 0 7 H 2 0.000212( 7) 1 0.001504( 13) 3 0.001527( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008255341 RMS 0.002579371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 9 13 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.62597 hoc 0.02080 0.17551 hcoh1 -0.01663 -0.00215 0.28649 hcoh2 0.00917 0.00316 -0.11773 0.28555 clcxo -0.14227 0.01158 0.03211 0.02809 0.63278 hoch -0.01785 0.00132 0.00557 -0.00885 -0.05790 ch1 -0.00566 0.00114 0.00068 -0.00083 0.00157 ch2 -0.01312 0.00262 0.00172 -0.00215 -0.00020 ch3 -0.00551 0.00179 0.00054 -0.00069 0.00240 ho 0.00280 -0.00138 -0.00026 0.00034 -0.00019 hco1 0.10429 0.00747 -0.05096 0.04960 -0.00071 hco2 -0.12648 -0.00178 0.00175 -0.06418 -0.12942 hco3 -0.15068 0.00740 0.06780 -0.00291 0.13468 CO 0.01594 0.05321 0.00312 -0.00207 -0.00916 CCl -0.00088 -0.00115 -0.00004 -0.00021 -0.00009 hoch ch1 ch2 ch3 ho hoch 0.00810 ch1 -0.00244 0.36767 ch2 -0.00198 -0.00067 0.36556 ch3 0.00175 -0.00042 -0.00022 0.36834 ho -0.00313 -0.00003 -0.00025 -0.00015 0.54671 hco1 -0.00892 -0.00665 -0.00851 -0.00588 0.00076 hco2 0.02165 -0.00507 -0.00342 -0.00401 -0.00108 hco3 -0.01275 -0.00399 -0.00443 -0.00275 -0.00079 CO -0.00581 0.00711 0.01111 0.01063 -0.00967 CCl -0.00058 -0.00072 -0.00094 -0.00084 0.00032 hco1 hco2 hco3 CO CCl hco1 0.32332 hco2 -0.01094 0.36315 hco3 -0.00941 0.01650 0.36109 CO 0.07106 0.07242 0.06635 0.26319 CCl -0.00415 -0.00375 -0.00386 0.00750 0.02431 Eigenvalues --- 0.00041 0.13175 0.14710 0.18264 0.22118 Eigenvalues --- 0.26731 0.36643 0.36811 0.36970 0.41718 Eigenvalues --- 0.42925 0.54707 0.65253 0.872771000.00000 RFO step: Lambda=-1.16644182D-03. Quartic linear search produced a step of 0.00075. Maximum step size ( 0.245) exceeded in Quadratic search. -- Step size scaled by 0.318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.67937 -0.00305 -0.00001 0.00998 0.00996 1.68934 hoc 1.84061 0.00150 0.00001 -0.00614 -0.00613 1.83448 hcoh1 2.13316 0.00025 0.00001 -0.00646 -0.00645 2.12671 hcoh2 -2.07064 0.00038 -0.00001 0.00168 0.00167 -2.06897 clcxo 3.12963 -0.00136 -0.00001 0.02352 0.02351 3.15314 hoch -1.22389 0.00153 -0.00005 0.25207 0.25202 -0.97186 ch1 2.05525 -0.00026 0.00000 0.00127 0.00127 2.05652 ch2 2.05830 0.00013 0.00000 0.00156 0.00156 2.05986 ch3 2.05154 -0.00004 0.00000 -0.00157 -0.00157 2.04997 ho 1.80986 0.00021 0.00000 0.00172 0.00172 1.81158 hco1 1.94173 0.00197 -0.00001 0.00169 0.00168 1.94341 hco2 1.95290 0.00035 -0.00001 -0.00518 -0.00519 1.94770 hco3 1.87983 -0.00104 -0.00002 0.00265 0.00263 1.88246 CO 2.72851 0.00460 0.00000 0.01293 0.01294 2.74145 CCl 5.66918 0.00826 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.004599 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.252024 0.001800 NO RMS Displacement 0.065556 0.001200 NO Predicted change in Energy=-2.144560D-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 1.450711( 1) 3 3 H 1 1.088262( 2) 2 111.349( 8) 4 4 H 1 1.090030( 3) 2 111.595( 9) 3 121.852( 14) 0 5 5 H 1 1.084799( 4) 2 107.857( 10) 3 -118.543( 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 96.792( 12) 2 180.662( 17) 0 8 7 H 2 0.958646( 7) 1 105.108( 13) 3 -55.684( 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 1.450711 3 1 1.013583 0.000000 -0.396186 4 1 -0.534853 -0.860900 -0.401183 5 1 -0.493365 0.907043 -0.332644 6 -1 -1.000000 0.000000 0.000000 7 17 0.354787 0.034397 -2.978749 8 1 0.521767 -0.764414 1.700573 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450711 0.000000 3 H 1.088262 2.106746 0.000000 4 H 1.090030 2.111097 1.771674 0.000000 5 H 1.084799 2.060702 1.760016 1.769758 0.000000 6 X 1.000000 1.761977 2.052189 1.057572 1.090898 7 Cl 3.000000 4.443779 2.665488 2.869993 2.912514 8 H 1.936109 0.958646 2.285303 2.354387 2.821035 6 7 8 6 X 0.000000 7 Cl 3.272548 0.000000 8 H 2.406669 4.749951 0.000000 Interatomic angles: O2-C1-H3=111.3493 O2-C1-H4=111.5953 H3-C1-H4=108.8455 O2-C1-H5=107.857 H3-C1-H5=108.1771 H4-C1-H5=108.9268 O2-C1-X6= 90. H3-C1-X6=158.6507 H4-C1-X6= 60.6149 H5-C1-X6= 62.948 O2-C1-Cl7=173.1762 H3-C1-Cl7= 61.8604 H4-C1-Cl7= 72.6411 H5-C1-Cl7= 74.9139 X6-C1-Cl7= 96.7918 C1-O2-H8=105.1081 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 1.109716 0.089164 0.056011 2 8 2.555582 0.042267 -0.052769 3 1 0.635904 -0.558860 -0.678756 4 1 0.772630 -0.201333 1.051074 5 1 0.794384 1.108710 -0.138614 6 17 -1.887563 -0.019798 -0.010660 7 1 2.782702 -0.885072 0.033602 ---------------------------------------------------------- Rotational constants (GHZ): 120.8552787 1.9873846 1.9810170 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.6130553041 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.201D-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) = -574.646404529 A.U. after 11 cycles Convg = 0.2147D-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= 37095257 words. Actual scratch disk usage= 36633688 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 = 0.1952251202D-01 E2= -0.7028438142D-01 alpha-beta T2 = 0.1170873105D+00 E2= -0.4560362988D+00 beta-beta T2 = 0.1952251202D-01 E2= -0.7028438142D-01 ANorm= 0.1075235944D+01 E2 = -0.5966050616D+00 EUMP2 = -0.57524300959091D+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= 2.85D-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 0.002398125 -0.000414484 0.007050314 2 8 -0.000727198 -0.000840910 -0.000226075 3 1 -0.000950569 0.000204969 -0.000199023 4 1 -0.000121698 0.000445297 -0.000094950 5 1 -0.000545923 0.000233558 0.000851266 6 17 0.000538261 -0.000189557 -0.008180919 7 1 -0.000590998 0.000561126 0.000799387 ------------------------------------------------------------------- Cartesian Forces: Max 0.008180919 RMS 0.002466515 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000573( 1) 3 H 1 -0.000813( 2) 2 0.001093( 8) 4 H 1 -0.000257( 3) 2 0.000420( 9) 3 0.000648( 14) 0 5 H 1 0.000183( 4) 2 -0.001954( 10) 3 -0.000718( 15) 0 X 1 0.000000( 5) 2 -0.002455( 11) 3 0.000162( 16) 0 6 Cl 1 0.008184( 6) 6 -0.002453( 12) 2 -0.001599( 17) 0 7 H 2 -0.000561( 7) 1 0.001774( 13) 3 -0.000300( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008184450 RMS 0.002265409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 12 9 13 14 Trust test= 5.03D+00 RLast= 2.54D-01 DXMaxT set to 3.47D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.61543 hoc 0.02366 0.17577 hcoh1 -0.01404 -0.00236 0.28609 hcoh2 0.00654 0.00352 -0.11727 0.28497 clcxo -0.14527 0.01223 0.03270 0.02760 0.63222 hoch -0.01098 -0.00131 0.00287 -0.00418 -0.05381 ch1 -0.00588 0.00114 0.00068 -0.00087 0.00169 ch2 -0.01413 0.00251 0.00178 -0.00228 -0.00039 ch3 -0.00575 0.00174 0.00055 -0.00072 0.00227 ho 0.00305 -0.00130 -0.00028 0.00035 0.00010 hco1 0.10019 0.00801 -0.05023 0.04876 -0.00190 hco2 -0.12937 -0.00304 0.00157 -0.06431 -0.13043 hco3 -0.15611 0.00706 0.06829 -0.00373 0.13340 CO 0.01584 0.05344 0.00315 -0.00214 -0.00834 CCl -0.00097 -0.00110 -0.00001 -0.00024 -0.00008 hoch ch1 ch2 ch3 ho hoch 0.01275 ch1 -0.00008 0.36768 ch2 -0.00055 -0.00067 0.36561 ch3 0.00108 -0.00044 -0.00020 0.36836 ho -0.00054 0.00000 -0.00028 -0.00020 0.54678 hco1 -0.00708 -0.00674 -0.00868 -0.00587 0.00072 hco2 0.01949 -0.00516 -0.00294 -0.00374 -0.00152 hco3 -0.00763 -0.00406 -0.00429 -0.00263 -0.00102 CO 0.00461 0.00724 0.01100 0.01046 -0.00940 CCl -0.00002 -0.00072 -0.00096 -0.00084 0.00033 hco1 hco2 hco3 CO CCl hco1 0.32206 hco2 -0.01078 0.36703 hco3 -0.01045 0.01877 0.36148 CO 0.07075 0.07112 0.06557 0.26416 CCl -0.00421 -0.00385 -0.00396 0.00753 0.02431 Eigenvalues --- 0.00686 0.13251 0.14712 0.17926 0.22139 Eigenvalues --- 0.26728 0.36639 0.36812 0.36970 0.41491 Eigenvalues --- 0.42881 0.54708 0.64900 0.871961000.00000 RFO step: Lambda=-8.84304507D-05. Quartic linear search produced a step of -0.29519. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.68934 -0.00245 -0.00294 -0.01044 -0.01338 1.67596 hoc 1.83448 0.00177 0.00181 0.00914 0.01095 1.84543 hcoh1 2.12671 0.00065 0.00190 0.00490 0.00680 2.13351 hcoh2 -2.06897 -0.00072 -0.00049 -0.00105 -0.00154 -2.07051 clcxo 3.15314 -0.00160 -0.00694 -0.00480 -0.01174 3.14140 hoch -0.97186 -0.00030 -0.07439 -0.00929 -0.08368 -1.05554 ch1 2.05652 -0.00081 -0.00037 -0.00218 -0.00255 2.05396 ch2 2.05986 -0.00026 -0.00046 -0.00116 -0.00162 2.05824 ch3 2.04997 0.00018 0.00046 -0.00009 0.00037 2.05034 ho 1.81158 -0.00056 -0.00051 -0.00044 -0.00095 1.81063 hco1 1.94341 0.00109 -0.00050 0.00567 0.00518 1.94859 hco2 1.94770 0.00042 0.00153 -0.00480 -0.00327 1.94444 hco3 1.88246 -0.00195 -0.00078 -0.00972 -0.01050 1.87196 CO 2.74145 0.00057 -0.00382 0.00767 0.00385 2.74529 CCl 5.66918 0.00818 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.002453 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.083680 0.001800 NO RMS Displacement 0.022598 0.001200 NO Predicted change in Energy=-6.703105D-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 1.452748( 1) 3 3 H 1 1.086910( 2) 2 111.646( 8) 4 4 H 1 1.089174( 3) 2 111.408( 9) 3 122.241( 14) 0 5 5 H 1 1.084996( 4) 2 107.255( 10) 3 -118.631( 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 96.025( 12) 2 179.989( 17) 0 8 7 H 2 0.958143( 7) 1 105.735( 13) 3 -60.478( 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 1.452748 3 1 1.010262 0.000000 -0.400928 4 1 -0.540969 -0.857671 -0.397558 5 1 -0.496498 0.909462 -0.321846 6 -1 -1.000000 0.000000 0.000000 7 17 0.314899 -0.000586 -2.983427 8 1 0.454437 -0.802501 1.712591 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452748 0.000000 3 H 1.086910 2.111100 0.000000 4 H 1.089174 2.109948 1.772549 0.000000 5 H 1.084996 2.054948 1.761733 1.769313 0.000000 6 X 1.000000 1.763654 2.049853 1.050886 1.088218 7 Cl 3.000000 4.447337 2.674478 2.855490 2.927554 8 H 1.945119 0.958143 2.328070 2.333797 2.823832 6 7 8 6 X 0.000000 7 Cl 3.260337 0.000000 8 H 2.385867 4.766039 0.000000 Interatomic angles: O2-C1-H3=111.6459 O2-C1-H4=111.4082 H3-C1-H4=109.0875 O2-C1-H5=107.2555 H3-C1-H5=108.4161 H4-C1-H5=108.9352 O2-C1-X6= 90. H3-C1-X6=158.3541 H4-C1-X6= 60.2195 H5-C1-X6= 62.7674 O2-C1-Cl7=173.9748 H3-C1-Cl7= 62.3288 H4-C1-Cl7= 71.8798 H5-C1-Cl7= 75.7119 X6-C1-Cl7= 96.0252 C1-O2-H8=105.7354 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 1.108414 0.083525 0.049449 2 8 2.557460 0.045352 -0.046903 3 1 0.638400 -0.484784 -0.748977 4 1 0.763597 -0.298641 1.009319 5 1 0.806797 1.121452 -0.045165 6 17 -1.889255 -0.018986 -0.009500 7 1 2.798381 -0.879228 0.024849 ---------------------------------------------------------- Rotational constants (GHZ): 122.0450215 1.9841581 1.9777956 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.5578472302 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.199D-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) = -574.646565043 A.U. after 10 cycles Convg = 0.5134D-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= 37095257 words. Actual scratch disk usage= 36633716 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 = 0.1952053802D-01 E2= -0.7026756336D-01 alpha-beta T2 = 0.1170791603D+00 E2= -0.4559892432D+00 beta-beta T2 = 0.1952053802D-01 E2= -0.7026756336D-01 ANorm= 0.1075230318D+01 E2 = -0.5965243699D+00 EUMP2 = -0.57524308941328D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.94D-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 0.000722183 0.000033003 0.009258956 2 8 -0.000987868 -0.000101262 -0.000660531 3 1 -0.000000628 -0.000044899 -0.000109904 4 1 -0.000076884 0.000234822 -0.000576070 5 1 -0.000211134 0.000031321 0.000160011 6 17 0.000433095 -0.000242488 -0.008072646 7 1 0.000121235 0.000089502 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.009258956 RMS 0.002704390 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000660( 1) 3 H 1 0.000040( 2) 2 0.000210( 8) 4 H 1 0.000064( 3) 2 0.001222( 9) 3 0.000365( 14) 0 5 H 1 0.000075( 4) 2 -0.000392( 10) 3 -0.000333( 15) 0 X 1 0.000000( 5) 2 -0.002362( 11) 3 0.000144( 16) 0 6 Cl 1 0.008074( 6) 6 -0.002362( 12) 2 -0.001358( 17) 0 7 H 2 -0.000017( 7) 1 0.000009( 13) 3 0.000261( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008073559 RMS 0.002116839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 12 9 13 14 15 Trust test= 1.19D+00 RLast= 8.75D-02 DXMaxT set to 3.47D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.59026 hoc 0.03193 0.17615 hcoh1 -0.00712 -0.00337 0.28471 hcoh2 0.00104 0.00484 -0.11598 0.28384 clcxo -0.15540 0.01574 0.03556 0.02554 0.62798 hoch -0.01488 -0.00230 0.00312 -0.00429 -0.05641 ch1 -0.00713 0.00125 0.00090 -0.00111 0.00113 ch2 -0.01625 0.00230 0.00198 -0.00261 -0.00120 ch3 -0.00593 0.00146 0.00046 -0.00072 0.00221 ho 0.00309 -0.00092 -0.00013 0.00030 0.00010 hco1 0.09575 0.00852 -0.04945 0.04772 -0.00303 hco2 -0.13341 -0.00742 0.00032 -0.06443 -0.13187 hco3 -0.16957 0.00714 0.07018 -0.00593 0.12793 CO 0.01635 0.05573 0.00397 -0.00221 -0.00768 CCl -0.00121 -0.00093 0.00010 -0.00031 -0.00017 hoch ch1 ch2 ch3 ho hoch 0.01237 ch1 0.00031 0.36766 ch2 -0.00010 -0.00069 0.36568 ch3 0.00122 -0.00041 -0.00013 0.36840 ho -0.00039 -0.00002 -0.00040 -0.00024 0.54686 hco1 -0.00596 -0.00688 -0.00893 -0.00586 0.00061 hco2 0.02318 -0.00481 -0.00171 -0.00318 -0.00225 hco3 -0.00702 -0.00441 -0.00412 -0.00222 -0.00166 CO 0.00342 0.00703 0.01038 0.01014 -0.00899 CCl -0.00007 -0.00074 -0.00101 -0.00086 0.00034 hco1 hco2 hco3 CO CCl hco1 0.32016 hco2 -0.01070 0.37619 hco3 -0.01145 0.02476 0.36073 CO 0.07015 0.06656 0.06251 0.26725 CCl -0.00428 -0.00406 -0.00422 0.00762 0.02431 Eigenvalues --- 0.00540 0.13360 0.14688 0.16854 0.22262 Eigenvalues --- 0.26670 0.36628 0.36809 0.36970 0.41085 Eigenvalues --- 0.42830 0.54709 0.64310 0.871081000.00000 RFO step: Lambda=-2.72099304D-05. Quartic linear search produced a step of 0.25679. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.67596 -0.00236 -0.00344 -0.00318 -0.00662 1.66934 hoc 1.84543 0.00001 0.00281 -0.00003 0.00279 1.84822 hcoh1 2.13351 0.00036 0.00175 0.00130 0.00305 2.13656 hcoh2 -2.07051 -0.00033 -0.00040 0.00008 -0.00032 -2.07083 clcxo 3.14140 -0.00136 -0.00302 0.00001 -0.00300 3.13839 hoch -1.05554 0.00026 -0.02149 0.02787 0.00639 -1.04916 ch1 2.05396 0.00004 -0.00066 0.00079 0.00013 2.05409 ch2 2.05824 0.00006 -0.00042 0.00048 0.00006 2.05830 ch3 2.05034 0.00008 0.00010 0.00018 0.00028 2.05062 ho 1.81063 -0.00002 -0.00024 0.00018 -0.00006 1.81057 hco1 1.94859 0.00021 0.00133 0.00279 0.00412 1.95271 hco2 1.94444 0.00122 -0.00084 0.00197 0.00113 1.94557 hco3 1.87196 -0.00039 -0.00270 -0.00034 -0.00303 1.86893 CO 2.74529 -0.00066 0.00099 -0.00502 -0.00403 2.74127 CCl 5.66918 0.00807 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.002362 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.006616 0.001800 NO RMS Displacement 0.003210 0.001200 NO Predicted change in Energy=-1.705308D-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 1.450616( 1) 3 3 H 1 1.086979( 2) 2 111.882( 8) 4 4 H 1 1.089206( 3) 2 111.473( 9) 3 122.416( 14) 0 5 5 H 1 1.085144( 4) 2 107.082( 10) 3 -118.650( 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 95.646( 12) 2 179.817( 17) 0 8 7 H 2 0.958111( 7) 1 105.895( 13) 3 -60.112( 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 1.450616 3 1 1.008665 0.000000 -0.405116 4 1 -0.543353 -0.855664 -0.398719 5 1 -0.497323 0.910280 -0.318743 6 -1 -1.000000 0.000000 0.000000 7 17 0.295154 -0.009554 -2.985430 8 1 0.459175 -0.798925 1.713018 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450616 0.000000 3 H 1.086979 2.112142 0.000000 4 H 1.089206 2.108894 1.772276 0.000000 5 H 1.085144 2.050992 1.761837 1.768353 0.000000 6 X 1.000000 1.761898 2.049111 1.048649 1.087608 7 Cl 3.000000 4.445864 2.677165 2.847818 2.930074 8 H 1.945136 0.958111 2.329530 2.338315 2.822113 6 7 8 6 X 0.000000 7 Cl 3.254275 0.000000 8 H 2.387866 4.767119 0.000000 Interatomic angles: O2-C1-H3=111.8821 O2-C1-H4=111.4731 H3-C1-H4=109.0552 O2-C1-H5=107.0816 H3-C1-H5=108.4096 H4-C1-H5=108.8349 O2-C1-X6= 90. H3-C1-X6=158.1179 H4-C1-X6= 60.0759 H5-C1-X6= 62.7224 O2-C1-Cl7=174.3509 H3-C1-Cl7= 62.4718 H4-C1-Cl7= 71.4756 H5-C1-Cl7= 75.845 X6-C1-Cl7= 95.6462 C1-O2-H8=105.8949 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 1.108882 0.082382 0.045253 2 8 2.556338 0.045720 -0.043141 3 1 0.639666 -0.484338 -0.754866 4 1 0.758177 -0.298270 1.003626 5 1 0.809957 1.121212 -0.049683 6 17 -1.888925 -0.018829 -0.008715 7 1 2.799922 -0.878569 0.022685 ---------------------------------------------------------- Rotational constants (GHZ): 122.5480157 1.9851611 1.9787267 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.5941153693 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.193D-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) = -574.646633697 A.U. after 9 cycles Convg = 0.4010D-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= 37095257 words. Actual scratch disk usage= 36633716 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 = 0.1951397942D-01 E2= -0.7026744554D-01 alpha-beta T2 = 0.1170288781D+00 E2= -0.4559435236D+00 beta-beta T2 = 0.1951397942D-01 E2= -0.7026744554D-01 ANorm= 0.1075200836D+01 E2 = -0.5964784147D+00 EUMP2 = -0.57524311211141D+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= 5.41D-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 0.000007331 0.000324573 0.008230760 2 8 -0.000590182 -0.000169946 0.000459726 3 1 0.000131104 -0.000057403 0.000143194 4 1 0.000022464 0.000159431 -0.000512703 5 1 -0.000095357 -0.000028109 -0.000121141 6 17 0.000418352 -0.000247204 -0.008091743 7 1 0.000106289 0.000018657 -0.000108094 ------------------------------------------------------------------- Cartesian Forces: Max 0.008230760 RMS 0.002531040 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000352( 1) 3 H 1 0.000068( 2) 2 -0.000373( 8) 4 H 1 0.000051( 3) 2 0.001093( 9) 3 0.000127( 14) 0 5 H 1 0.000056( 4) 2 0.000225( 10) 3 -0.000190( 15) 0 X 1 0.000000( 5) 2 -0.002153( 11) 3 0.000130( 16) 0 6 Cl 1 0.008094( 6) 6 -0.002153( 12) 2 -0.001249( 17) 0 7 H 2 0.000006( 7) 1 -0.000206( 13) 3 0.000177( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008094390 RMS 0.002081826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 12 9 13 14 15 16 Trust test= 1.33D+00 RLast= 1.24D-02 DXMaxT set to 3.47D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.46094 hoc 0.05477 0.18373 hcoh1 0.02585 -0.00152 0.28141 hcoh2 -0.01102 0.00742 -0.11270 0.28249 clcxo -0.22109 0.02956 0.05396 0.01996 0.59477 hoch 0.03394 0.00044 -0.00191 0.00001 -0.02879 ch1 -0.00544 0.00032 0.00000 -0.00111 0.00190 ch2 -0.01580 0.00114 0.00116 -0.00271 -0.00090 ch3 -0.00234 0.00079 -0.00046 -0.00044 0.00416 ho 0.00267 -0.00077 -0.00004 0.00021 -0.00020 hco1 0.11780 0.01684 -0.04693 0.04947 0.01239 hco2 -0.09648 -0.02491 -0.01624 -0.06187 -0.11391 hco3 -0.19892 -0.00043 0.06916 -0.00932 0.11113 CO -0.00767 0.05124 0.00375 -0.00461 -0.02218 CCl -0.00169 -0.00067 0.00031 -0.00037 -0.00037 hoch ch1 ch2 ch3 ho hoch -0.00113 ch1 -0.00140 0.36763 ch2 -0.00146 -0.00070 0.36577 ch3 -0.00018 -0.00048 -0.00013 0.36830 ho -0.00048 -0.00002 -0.00047 -0.00027 0.54693 hco1 -0.00314 -0.00823 -0.01029 -0.00652 0.00037 hco2 -0.00157 -0.00493 -0.00087 -0.00417 -0.00248 hco3 -0.00894 -0.00354 -0.00284 -0.00136 -0.00202 CO 0.00277 0.00798 0.01096 0.01057 -0.00859 CCl 0.00016 -0.00076 -0.00104 -0.00085 0.00034 hco1 hco2 hco3 CO CCl hco1 0.32783 hco2 -0.02918 0.37572 hco3 -0.02012 0.04521 0.36827 CO 0.06268 0.07974 0.06648 0.27456 CCl -0.00415 -0.00418 -0.00457 0.00753 0.02431 Eigenvalues --- -0.00477 0.09311 0.14226 0.14997 0.21688 Eigenvalues --- 0.26735 0.36602 0.36812 0.36973 0.39958 Eigenvalues --- 0.42749 0.54669 0.58591 0.868871000.00000 RFO step: Lambda=-4.77174151D-03. Quartic linear search produced a step of 1.35512. Maximum step size ( 0.347) exceeded in Quadratic search. -- Step size scaled by 0.006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.66934 -0.00215 -0.00897 -0.03512 -0.04408 1.62526 hoc 1.84822 -0.00021 0.00377 0.00898 0.01275 1.86097 hcoh1 2.13656 0.00013 0.00413 0.00958 0.01371 2.15027 hcoh2 -2.07083 -0.00019 -0.00043 -0.00186 -0.00230 -2.07312 clcxo 3.13839 -0.00125 -0.00407 0.00403 -0.00004 3.13835 hoch -1.04916 0.00018 0.00865 0.35649 0.36514 -0.68402 ch1 2.05409 0.00007 0.00018 0.00121 0.00139 2.05548 ch2 2.05830 0.00005 0.00008 0.00045 0.00053 2.05884 ch3 2.05062 0.00006 0.00038 0.00034 0.00072 2.05134 ho 1.81057 0.00001 -0.00008 0.00033 0.00025 1.81082 hco1 1.95271 -0.00037 0.00559 0.01738 0.02296 1.97568 hco2 1.94557 0.00109 0.00154 -0.00143 0.00010 1.94568 hco3 1.86893 0.00022 -0.00411 -0.01081 -0.01493 1.85400 CO 2.74127 0.00035 -0.00546 -0.00692 -0.01238 2.72889 CCl 5.66918 0.00809 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.002153 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.365141 0.001800 NO RMS Displacement 0.095405 0.001200 NO Predicted change in Energy=-3.138558D-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 1.444066( 1) 3 3 H 1 1.087713( 2) 2 113.198( 8) 4 4 H 1 1.089489( 3) 2 111.479( 9) 3 123.201( 14) 0 5 5 H 1 1.085525( 4) 2 106.226( 10) 3 -118.781( 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 93.120( 12) 2 179.814( 17) 0 8 7 H 2 0.958245( 7) 1 106.625( 13) 3 -39.191( 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 1.444066 3 1 0.999772 0.000000 -0.428459 4 1 -0.555150 -0.848322 -0.398928 5 1 -0.501823 0.913525 -0.303332 6 -1 -1.000000 0.000000 0.000000 7 17 0.163306 -0.009713 -2.995536 8 1 0.711632 -0.580212 1.718234 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444066 0.000000 3 H 1.087713 2.122709 0.000000 4 H 1.089489 2.103442 1.771526 0.000000 5 H 1.085525 2.034638 1.762092 1.765244 0.000000 6 X 1.000000 1.756510 2.045156 1.037634 1.083844 7 Cl 3.000000 4.442615 2.699936 2.821669 2.922794 8 H 1.948176 0.958245 2.242311 2.481732 2.791137 6 7 8 6 X 0.000000 7 Cl 3.213505 0.000000 8 H 2.493723 4.779723 0.000000 Interatomic angles: O2-C1-H3=113.1979 O2-C1-H4=111.4791 H3-C1-H4=108.9123 O2-C1-H5=106.2264 H3-C1-H5=108.3511 H4-C1-H5=108.5052 O2-C1-X6= 90. H3-C1-X6=156.8021 H4-C1-X6= 59.3661 H5-C1-X6= 62.4653 O2-C1-Cl7=176.874 H3-C1-Cl7= 63.6818 H4-C1-Cl7= 70.0988 H5-C1-Cl7= 75.4557 X6-C1-Cl7= 93.1205 C1-O2-H8=106.6255 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 1.110076 0.072976 0.017661 2 8 2.553585 0.050762 -0.015763 3 1 0.655588 -0.719575 -0.572613 4 1 0.733708 0.013268 1.038331 5 1 0.811545 1.027518 -0.404349 6 17 -1.888491 -0.017315 -0.003279 7 1 2.814377 -0.870814 0.014511 ---------------------------------------------------------- Rotational constants (GHZ): 125.3013710 1.9870505 1.9804054 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.6923252056 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.213D-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) = -574.646185942 A.U. after 11 cycles Convg = 0.2787D-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= 37095257 words. Actual scratch disk usage= 36633646 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 = 0.1949665273D-01 E2= -0.7027433493D-01 alpha-beta T2 = 0.1168921497D+00 E2= -0.4558256781D+00 beta-beta T2 = 0.1949665273D-01 E2= -0.7027433493D-01 ANorm= 0.1075121135D+01 E2 = -0.5963743480D+00 EUMP2 = -0.57524256029031D+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= 3.82D-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 -0.004619379 0.001783584 0.004111617 2 8 0.003772842 -0.000515651 0.005121968 3 1 0.000390808 0.000233180 0.001663673 4 1 0.001148561 -0.000270785 0.000048473 5 1 0.000171673 -0.000319194 -0.002208545 6 17 0.000494391 -0.000129252 -0.008074857 7 1 -0.001358894 -0.000781881 -0.000662329 ------------------------------------------------------------------- Cartesian Forces: Max 0.008074857 RMS 0.002759399 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.004460( 1) 3 H 1 -0.000296( 2) 2 -0.003460( 8) 4 H 1 -0.000392( 3) 2 0.000210( 9) 3 -0.002125( 14) 0 5 H 1 0.000269( 4) 2 0.004558( 10) 3 -0.000006( 15) 0 X 1 0.000000( 5) 2 0.000307( 11) 3 0.000031( 16) 0 6 Cl 1 0.008090( 6) 6 0.000307( 12) 2 -0.000583( 17) 0 7 H 2 -0.000725( 7) 1 -0.000860( 13) 3 -0.002541( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008090173 RMS 0.002699892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 12 9 13 14 15 17 16 Trust test=-1.76D+00 RLast= 3.70D-01 DXMaxT set to 1.73D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.41938 hoc 0.05537 0.19168 hcoh1 0.03231 0.00401 0.28441 hcoh2 -0.01496 0.00808 -0.11175 0.28196 clcxo -0.24515 0.03073 0.05858 0.01822 0.58068 hoch 0.02326 0.00140 0.00224 -0.00060 -0.03335 ch1 -0.00438 0.00001 -0.00041 -0.00115 0.00258 ch2 -0.01502 0.00055 0.00065 -0.00275 -0.00021 ch3 -0.00092 0.00087 -0.00060 -0.00034 0.00509 ho 0.00230 -0.00073 -0.00003 0.00013 -0.00041 hco1 0.11793 0.02627 -0.04017 0.04955 0.01537 hco2 -0.07719 -0.03176 -0.02383 -0.06095 -0.10222 hco3 -0.19995 -0.00888 0.06328 -0.01021 0.10993 CO -0.01265 0.04385 -0.00128 -0.00548 -0.02649 CCl -0.00193 -0.00053 0.00042 -0.00041 -0.00048 hoch ch1 ch2 ch3 ho hoch 0.00959 ch1 -0.00057 0.36758 ch2 -0.00068 -0.00075 0.36580 ch3 -0.00024 -0.00055 -0.00017 0.36826 ho 0.00053 0.00000 -0.00052 -0.00029 0.54699 hco1 0.00108 -0.00889 -0.01105 -0.00642 0.00009 hco2 0.00268 -0.00540 -0.00080 -0.00489 -0.00262 hco3 -0.01436 -0.00341 -0.00221 -0.00141 -0.00224 CO -0.00269 0.00851 0.01130 0.01039 -0.00817 CCl 0.00011 -0.00077 -0.00106 -0.00085 0.00035 hco1 hco2 hco3 CO CCl hco1 0.33803 hco2 -0.03759 0.37196 hco3 -0.03044 0.05280 0.37744 CO 0.05155 0.08643 0.07415 0.28595 CCl -0.00411 -0.00425 -0.00475 0.00749 0.02431 Eigenvalues --- 0.00714 0.08107 0.14644 0.15110 0.21740 Eigenvalues --- 0.26846 0.36587 0.36816 0.36978 0.39558 Eigenvalues --- 0.42708 0.54649 0.57633 0.868811000.00000 RFO step: Lambda=-2.79109507D-05. Quartic linear search produced a step of -0.90458. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.62526 0.00031 0.03988 -0.01044 0.02944 1.65470 hoc 1.86097 -0.00086 -0.01153 0.00199 -0.00954 1.85142 hcoh1 2.15027 -0.00213 -0.01240 0.00340 -0.00900 2.14126 hcoh2 -2.07312 -0.00001 0.00208 0.00002 0.00210 -2.07102 clcxo 3.13835 -0.00058 0.00004 -0.00754 -0.00750 3.13085 hoch -0.68402 -0.00254 -0.33030 -0.01907 -0.34937 -1.03338 ch1 2.05548 -0.00030 -0.00125 -0.00005 -0.00130 2.05418 ch2 2.05884 -0.00039 -0.00048 -0.00047 -0.00096 2.05788 ch3 2.05134 0.00027 -0.00065 0.00023 -0.00042 2.05092 ho 1.81082 -0.00073 -0.00023 -0.00005 -0.00028 1.81054 hco1 1.97568 -0.00346 -0.02077 0.00168 -0.01909 1.95658 hco2 1.94568 0.00021 -0.00009 -0.00080 -0.00089 1.94478 hco3 1.85400 0.00456 0.01350 -0.00297 0.01053 1.86453 CO 2.72889 0.00446 0.01120 0.00170 0.01289 2.74178 CCl 5.66918 0.00809 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.004558 0.000450 NO RMS Force 0.002166 0.000300 NO Maximum Displacement 0.349368 0.001800 NO RMS Displacement 0.090849 0.001200 NO Predicted change in Energy=-5.219533D-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 1.450889( 1) 3 3 H 1 1.087026( 2) 2 112.104( 8) 4 4 H 1 1.088982( 3) 2 111.428( 9) 3 122.685( 14) 0 5 5 H 1 1.085303( 4) 2 106.830( 10) 3 -118.661( 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 94.807( 12) 2 179.385( 17) 0 8 7 H 2 0.958098( 7) 1 106.079( 13) 3 -59.209( 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 1.450889 3 1 1.007133 0.000000 -0.409033 4 1 -0.547429 -0.853188 -0.397838 5 1 -0.498243 0.911537 -0.314224 6 -1 -1.000000 0.000000 0.000000 7 17 0.251410 -0.032110 -2.989274 8 1 0.471279 -0.790845 1.716242 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450889 0.000000 3 H 1.087026 2.115095 0.000000 4 H 1.088982 2.108411 1.773335 0.000000 5 H 1.085303 2.048114 1.762397 1.767388 0.000000 6 X 1.000000 1.762123 2.048387 1.044521 1.086921 7 Cl 3.000000 4.447391 2.688827 2.833347 2.933997 8 H 1.947570 0.958098 2.330101 2.347549 2.821502 6 7 8 6 X 0.000000 7 Cl 3.240806 0.000000 8 H 2.394908 4.771363 0.000000 Interatomic angles: O2-C1-H3=112.1039 O2-C1-H4=111.4279 H3-C1-H4=109.1645 O2-C1-H5=106.8296 H3-C1-H5=108.4451 H4-C1-H5=108.7524 O2-C1-X6= 90. H3-C1-X6=157.8961 H4-C1-X6= 59.8214 H5-C1-X6= 62.6721 O2-C1-Cl7=175.1536 H3-C1-Cl7= 63.0903 H4-C1-Cl7= 70.7141 H5-C1-Cl7= 76.0527 X6-C1-Cl7= 94.8072 C1-O2-H8=106.0788 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 1.108551 0.080690 0.035871 2 8 2.557330 0.046473 -0.034463 3 1 0.646472 -0.484274 -0.769686 4 1 0.747556 -0.298006 0.990939 5 1 0.813727 1.120676 -0.061023 6 17 -1.889499 -0.018613 -0.006926 7 1 2.803785 -0.877898 0.017989 ---------------------------------------------------------- Rotational constants (GHZ): 123.3609648 1.9840241 1.9774664 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.5786531786 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.192D-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) = -574.646674947 A.U. after 11 cycles Convg = 0.2102D-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= 37095257 words. Actual scratch disk usage= 36633716 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 = 0.1951403645D-01 E2= -0.7026439360D-01 alpha-beta T2 = 0.1170327672D+00 E2= -0.4559382526D+00 beta-beta T2 = 0.1951403645D-01 E2= -0.7026439360D-01 ANorm= 0.1075202697D+01 E2 = -0.5964670398D+00 EUMP2 = -0.57524314198734D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.98D-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 -0.000997659 0.000641364 0.008504250 2 8 0.000001770 -0.000022515 0.000471958 3 1 0.000265597 -0.000162619 0.000390737 4 1 0.000261036 0.000043583 -0.000574689 5 1 0.000034605 -0.000122849 -0.000421073 6 17 0.000379663 -0.000260288 -0.008031608 7 1 0.000054987 -0.000116676 -0.000339575 ------------------------------------------------------------------- Cartesian Forces: Max 0.008504250 RMS 0.002578725 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000132( 1) 3 H 1 0.000099( 2) 2 -0.000949( 8) 4 H 1 0.000045( 3) 2 0.001234( 9) 3 -0.000376( 14) 0 5 H 1 0.000003( 4) 2 0.000900( 10) 3 -0.000056( 15) 0 X 1 0.000000( 5) 2 -0.001671( 11) 3 0.000101( 16) 0 6 Cl 1 0.008037( 6) 6 -0.001672( 12) 2 -0.000983( 17) 0 7 H 2 0.000029( 7) 1 -0.000655( 13) 3 -0.000022( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008037497 RMS 0.002041319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 12 9 13 14 15 17 16 18 Trust test= 5.72D+00 RLast= 2.42D-02 DXMaxT set to 1.73D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.34931 hoc 0.04947 0.20157 hcoh1 0.03402 0.01324 0.29232 hcoh2 -0.01801 0.00829 -0.11133 0.28169 clcxo -0.28556 0.02809 0.06043 0.01686 0.55701 hoch 0.03279 0.00699 0.00712 -0.00066 -0.02762 ch1 -0.00264 -0.00060 -0.00117 -0.00118 0.00354 ch2 -0.01525 -0.00023 -0.00002 -0.00283 -0.00021 ch3 0.00036 0.00112 -0.00049 -0.00030 0.00595 ho 0.00189 -0.00072 -0.00002 0.00007 -0.00071 hco1 0.10457 0.03891 -0.02784 0.04912 0.01007 hco2 -0.04937 -0.04115 -0.03480 -0.06038 -0.08626 hco3 -0.18843 -0.02227 0.05037 -0.01034 0.11580 CO -0.00861 0.04131 -0.00416 -0.00565 -0.02408 CCl -0.00221 -0.00041 0.00053 -0.00044 -0.00063 hoch ch1 ch2 ch3 ho hoch 0.01016 ch1 -0.00125 0.36759 ch2 -0.00077 -0.00073 0.36585 ch3 -0.00024 -0.00061 -0.00018 0.36823 ho 0.00059 0.00003 -0.00055 -0.00030 0.54703 hco1 0.01030 -0.00981 -0.01221 -0.00600 -0.00016 hco2 -0.00617 -0.00531 0.00010 -0.00561 -0.00258 hco3 -0.02436 -0.00275 -0.00110 -0.00182 -0.00235 CO -0.00335 0.00861 0.01141 0.01015 -0.00800 CCl 0.00016 -0.00077 -0.00108 -0.00085 0.00035 hco1 hco2 hco3 CO CCl hco1 0.35251 hco2 -0.04846 0.37378 hco3 -0.04731 0.06458 0.39571 CO 0.04732 0.08730 0.07727 0.28880 CCl -0.00406 -0.00432 -0.00491 0.00750 0.02431 Eigenvalues --- 0.00660 0.05713 0.14685 0.15127 0.21801 Eigenvalues --- 0.26969 0.36572 0.36817 0.36978 0.39352 Eigenvalues --- 0.42608 0.54610 0.56422 0.868401000.00000 RFO step: Lambda=-2.08933240D-05. Quartic linear search produced a step of 0.89061. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.65470 -0.00167 -0.01304 -0.00193 -0.01497 1.63973 hoc 1.85142 -0.00066 0.00286 -0.00264 0.00022 1.85165 hcoh1 2.14126 -0.00038 0.00419 -0.00220 0.00198 2.14325 hcoh2 -2.07102 -0.00006 -0.00018 0.00032 0.00014 -2.07088 clcxo 3.13085 -0.00098 -0.00672 -0.00270 -0.00942 3.12144 hoch -1.03338 -0.00002 0.01405 -0.00695 0.00710 -1.02628 ch1 2.05418 0.00010 0.00008 0.00033 0.00041 2.05459 ch2 2.05788 0.00004 -0.00038 -0.00003 -0.00040 2.05748 ch3 2.05092 0.00000 0.00027 -0.00004 0.00023 2.05115 ho 1.81054 0.00003 -0.00002 0.00010 0.00008 1.81062 hco1 1.95658 -0.00095 0.00345 -0.00243 0.00102 1.95760 hco2 1.94478 0.00123 -0.00070 0.00164 0.00093 1.94572 hco3 1.86453 0.00090 -0.00392 0.00305 -0.00087 1.86366 CO 2.74178 0.00013 0.00046 -0.00115 -0.00069 2.74109 CCl 5.66918 0.00804 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.001672 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.014972 0.001800 NO RMS Displacement 0.004972 0.001200 NO Predicted change in Energy=-1.895276D-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 1.450525( 1) 3 3 H 1 1.087242( 2) 2 112.162( 8) 4 4 H 1 1.088769( 3) 2 111.481( 9) 3 122.799( 14) 0 5 5 H 1 1.085423( 4) 2 106.780( 10) 3 -118.653( 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 93.949( 12) 2 178.845( 17) 0 8 7 H 2 0.958141( 7) 1 106.091( 13) 3 -58.802( 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 1.450525 3 1 1.006915 0.000000 -0.410142 4 1 -0.548812 -0.851620 -0.398705 5 1 -0.498298 0.911947 -0.313359 6 -1 -1.000000 0.000000 0.000000 7 17 0.206626 -0.060323 -2.992268 8 1 0.476872 -0.787464 1.716094 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450525 0.000000 3 H 1.087242 2.115646 0.000000 4 H 1.088769 2.108579 1.773605 0.000000 5 H 1.085423 2.047250 1.762578 1.766353 0.000000 6 X 1.000000 1.761823 2.048395 1.042973 1.086989 7 Cl 3.000000 4.448004 2.703973 2.814855 2.935776 8 H 1.947431 0.958141 2.328503 2.351281 2.820928 6 7 8 6 X 0.000000 7 Cl 3.226957 0.000000 8 H 2.397130 4.771838 0.000000 Interatomic angles: O2-C1-H3=112.1623 O2-C1-H4=111.4813 H3-C1-H4=109.1889 O2-C1-H5=106.78 H3-C1-H5=108.4368 H4-C1-H5=108.6657 O2-C1-X6= 90. H3-C1-X6=157.8377 H4-C1-X6= 59.7306 H5-C1-X6= 62.6721 O2-C1-Cl7=175.8855 H3-C1-Cl7= 63.8931 H4-C1-Cl7= 69.741 H5-C1-Cl7= 76.1465 X6-C1-Cl7= 93.9494 C1-O2-H8=106.0915 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 1.108571 0.079786 0.026122 2 8 2.557819 0.047045 -0.025180 3 1 0.656560 -0.475643 -0.791973 4 1 0.734231 -0.308269 0.972008 5 1 0.815320 1.121070 -0.062602 6 17 -1.889657 -0.018477 -0.005048 7 1 2.804076 -0.878118 0.013084 ---------------------------------------------------------- Rotational constants (GHZ): 123.9901115 1.9837104 1.9770245 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.5806046554 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.191D-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) = -574.646707307 A.U. after 9 cycles Convg = 0.6560D-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= 37095257 words. Actual scratch disk usage= 36633716 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 = 0.1951292350D-01 E2= -0.7026402314D-01 alpha-beta T2 = 0.1170271091D+00 E2= -0.4559333163D+00 beta-beta T2 = 0.1951292350D-01 E2= -0.7026402314D-01 ANorm= 0.1075199031D+01 E2 = -0.5964613626D+00 EUMP2 = -0.57524316866929D+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= 5.19D-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 -0.001363319 0.000877010 0.008214116 2 8 0.000338123 -0.000038716 0.000623737 3 1 0.000285297 -0.000227158 0.000452581 4 1 0.000358947 -0.000047404 -0.000488451 5 1 0.000068414 -0.000157163 -0.000465287 6 17 0.000340769 -0.000283614 -0.007995283 7 1 -0.000028231 -0.000122957 -0.000341413 ------------------------------------------------------------------- Cartesian Forces: Max 0.008214116 RMS 0.002543070 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000282( 1) 3 H 1 0.000093( 2) 2 -0.001082( 8) 4 H 1 0.000035( 3) 2 0.001052( 9) 3 -0.000627( 14) 0 5 H 1 -0.000029( 4) 2 0.001015( 10) 3 -0.000030( 15) 0 X 1 0.000000( 5) 2 -0.001195( 11) 3 0.000072( 16) 0 6 Cl 1 0.008004( 6) 6 -0.001196( 12) 2 -0.000692( 17) 0 7 H 2 -0.000008( 7) 1 -0.000639( 13) 3 -0.000153( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008003850 RMS 0.001994837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 12 9 13 14 15 17 16 18 19 Trust test= 1.41D+00 RLast= 1.93D-02 DXMaxT set to 1.73D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.27617 hoc 0.02446 0.20762 hcoh1 0.01434 0.02225 0.30380 hcoh2 -0.01946 0.00870 -0.11086 0.28159 clcxo -0.32974 0.01195 0.04776 0.01633 0.52985 hoch 0.02922 0.01016 0.01239 -0.00075 -0.03047 ch1 0.00150 -0.00047 -0.00149 -0.00123 0.00613 ch2 -0.01448 -0.00113 -0.00111 -0.00291 0.00050 ch3 0.00009 0.00184 0.00027 -0.00028 0.00586 ho 0.00173 -0.00068 0.00000 0.00003 -0.00086 hco1 0.06352 0.04884 -0.01345 0.04933 -0.01494 hco2 -0.00384 -0.04410 -0.04269 -0.06068 -0.05677 hco3 -0.14914 -0.03110 0.03689 -0.01086 0.14141 CO 0.00074 0.03865 -0.00799 -0.00598 -0.01786 CCl -0.00231 -0.00038 0.00056 -0.00045 -0.00068 hoch ch1 ch2 ch3 ho hoch 0.01115 ch1 -0.00160 0.36747 ch2 -0.00107 -0.00069 0.36593 ch3 0.00033 -0.00068 -0.00025 0.36826 ho 0.00063 0.00004 -0.00058 -0.00031 0.54706 hco1 0.01651 -0.00980 -0.01383 -0.00491 -0.00031 hco2 -0.00929 -0.00630 0.00107 -0.00656 -0.00262 hco3 -0.02965 -0.00309 0.00032 -0.00293 -0.00247 CO -0.00467 0.00860 0.01170 0.00980 -0.00788 CCl 0.00010 -0.00078 -0.00109 -0.00085 0.00035 hco1 hco2 hco3 CO CCl hco1 0.36703 hco2 -0.05397 0.36859 hco3 -0.06164 0.06847 0.40885 CO 0.04222 0.08843 0.08106 0.29151 CCl -0.00406 -0.00435 -0.00496 0.00750 0.02431 Eigenvalues --- 0.00637 0.03079 0.14699 0.15210 0.21762 Eigenvalues --- 0.27004 0.36528 0.36820 0.36978 0.38784 Eigenvalues --- 0.42458 0.53859 0.54976 0.866941000.00000 RFO step: Lambda=-2.04798999D-05. Quartic linear search produced a step of 1.73756. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.63973 -0.00120 -0.02601 0.00338 -0.02263 1.61710 hoc 1.85165 -0.00064 0.00039 -0.00095 -0.00057 1.85108 hcoh1 2.14325 -0.00063 0.00345 -0.00267 0.00078 2.14403 hcoh2 -2.07088 -0.00003 0.00025 -0.00032 -0.00008 -2.07096 clcxo 3.12144 -0.00069 -0.01636 -0.00026 -0.01662 3.10481 hoch -1.02628 -0.00015 0.01234 -0.03210 -0.01976 -1.04605 ch1 2.05459 0.00009 0.00071 -0.00003 0.00068 2.05527 ch2 2.05748 0.00004 -0.00070 -0.00007 -0.00077 2.05671 ch3 2.05115 -0.00003 0.00039 -0.00026 0.00013 2.05129 ho 1.81062 -0.00001 0.00014 -0.00008 0.00006 1.81068 hco1 1.95760 -0.00108 0.00177 -0.00263 -0.00086 1.95675 hco2 1.94572 0.00105 0.00162 -0.00032 0.00131 1.94702 hco3 1.86366 0.00101 -0.00151 0.00150 -0.00001 1.86365 CO 2.74109 0.00028 -0.00120 0.00144 0.00025 2.74134 CCl 5.66918 0.00800 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.001196 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.022631 0.001800 NO RMS Displacement 0.008883 0.001200 NO Predicted change in Energy=-2.805405D-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 1.450656( 1) 3 3 H 1 1.087600( 2) 2 112.113( 8) 4 4 H 1 1.088363( 3) 2 111.556( 9) 3 122.844( 14) 0 5 5 H 1 1.085494( 4) 2 106.779( 10) 3 -118.657( 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 92.653( 12) 2 177.893( 17) 0 8 7 H 2 0.958171( 7) 1 106.059( 13) 3 -59.934( 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 1.450656 3 1 1.007598 0.000000 -0.409415 4 1 -0.548992 -0.850434 -0.399878 5 1 -0.498402 0.911972 -0.313369 6 -1 -1.000000 0.000000 0.000000 7 17 0.138847 -0.110202 -2.994758 8 1 0.461307 -0.796889 1.715712 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450656 0.000000 3 H 1.087600 2.115447 0.000000 4 H 1.088363 2.109290 1.773781 0.000000 5 H 1.085494 2.047408 1.763222 1.765253 0.000000 6 X 1.000000 1.761931 2.048919 1.042377 1.086965 7 Cl 3.000000 4.448947 2.729629 2.784685 2.939519 8 H 1.947178 0.958171 2.334444 2.345057 2.821066 6 7 8 6 X 0.000000 7 Cl 3.205884 0.000000 8 H 2.390422 4.771169 0.000000 Interatomic angles: O2-C1-H3=112.1133 O2-C1-H4=111.5562 H3-C1-H4=109.2085 O2-C1-H5=106.7794 H3-C1-H5=108.4635 H4-C1-H5=108.5909 O2-C1-X6= 90. H3-C1-X6=157.8867 H4-C1-X6= 59.7072 H5-C1-X6= 62.6679 O2-C1-Cl7=176.6125 H3-C1-Cl7= 65.25 H4-C1-Cl7= 68.153 H5-C1-Cl7= 76.3452 X6-C1-Cl7= 92.6527 C1-O2-H8=106.059 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 1.108492 0.079903 0.011563 2 8 2.558593 0.047013 -0.011377 3 1 0.673738 -0.434936 -0.842136 4 1 0.713193 -0.351530 0.929243 5 1 0.818004 1.124869 -0.032724 6 17 -1.889861 -0.018507 -0.002246 7 1 2.803007 -0.879308 0.005436 ---------------------------------------------------------- Rotational constants (GHZ): 124.4506254 1.9832277 1.9763935 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.5747328725 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.193D-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) = -574.646737867 A.U. after 10 cycles Convg = 0.3529D-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= 37095257 words. Actual scratch disk usage= 36633730 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 = 0.1951297928D-01 E2= -0.7026308706D-01 alpha-beta T2 = 0.1170312946D+00 E2= -0.4559368653D+00 beta-beta T2 = 0.1951297928D-01 E2= -0.7026308706D-01 ANorm= 0.1075201029D+01 E2 = -0.5964630394D+00 EUMP2 = -0.57524320090638D+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= 5.49D-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 -0.001414960 0.001012986 0.008181473 2 8 0.000479569 -0.000017768 0.000502823 3 1 0.000247319 -0.000313710 0.000400004 4 1 0.000370450 -0.000104297 -0.000384212 5 1 0.000068641 -0.000157372 -0.000434440 6 17 0.000269350 -0.000335470 -0.007956701 7 1 -0.000020368 -0.000084369 -0.000308947 ------------------------------------------------------------------- Cartesian Forces: Max 0.008181473 RMS 0.002534322 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000194( 1) 3 H 1 0.000079( 2) 2 -0.000953( 8) 4 H 1 0.000036( 3) 2 0.000821( 9) 3 -0.000704( 14) 0 5 H 1 -0.000038( 4) 2 0.000954( 10) 3 -0.000030( 15) 0 X 1 0.000000( 5) 2 -0.000563( 11) 3 0.000032( 16) 0 6 Cl 1 0.007968( 6) 6 -0.000564( 12) 2 -0.000242( 17) 0 7 H 2 -0.000025( 7) 1 -0.000569( 13) 3 -0.000104( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007967588 RMS 0.001937176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 12 9 13 14 15 17 16 18 19 20 Trust test= 1.15D+00 RLast= 3.44D-02 DXMaxT set to 1.73D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.26150 hoc 0.00860 0.20529 hcoh1 -0.00446 0.02236 0.30671 hcoh2 -0.02027 0.00944 -0.11007 0.28157 clcxo -0.33690 -0.00086 0.03283 0.01606 0.52670 hoch 0.01781 -0.00782 -0.00700 -0.00170 -0.03528 ch1 0.00362 0.00031 -0.00092 -0.00131 0.00769 ch2 -0.01348 -0.00114 -0.00145 -0.00300 0.00156 ch3 -0.00099 0.00220 0.00078 -0.00025 0.00509 ho 0.00125 -0.00071 -0.00003 -0.00002 -0.00121 hco1 0.03691 0.04866 -0.01006 0.05032 -0.03508 hco2 0.01874 -0.03918 -0.04082 -0.06168 -0.03853 hco3 -0.12337 -0.02785 0.03627 -0.01192 0.16234 CO 0.00587 0.03826 -0.00928 -0.00655 -0.01318 CCl -0.00182 -0.00041 0.00050 -0.00045 -0.00035 hoch ch1 ch2 ch3 ho hoch 0.01121 ch1 0.00037 0.36733 ch2 0.00019 -0.00074 0.36593 ch3 -0.00061 -0.00070 -0.00031 0.36829 ho 0.00041 0.00007 -0.00061 -0.00031 0.54710 hco1 -0.01423 -0.00905 -0.01431 -0.00425 -0.00059 hco2 0.01612 -0.00760 0.00093 -0.00697 -0.00254 hco3 -0.00060 -0.00432 0.00045 -0.00352 -0.00249 CO 0.00333 0.00843 0.01173 0.00954 -0.00773 CCl 0.00022 -0.00079 -0.00108 -0.00086 0.00035 hco1 hco2 hco3 CO CCl hco1 0.37053 hco2 -0.05127 0.35936 hco3 -0.06148 0.06128 0.40456 CO 0.03942 0.08801 0.08160 0.29367 CCl -0.00411 -0.00438 -0.00492 0.00750 0.02431 Eigenvalues --- 0.00701 0.03058 0.14714 0.15317 0.21654 Eigenvalues --- 0.26921 0.36481 0.36821 0.36978 0.38323 Eigenvalues --- 0.42233 0.52375 0.54818 0.865801000.00000 RFO step: Lambda=-9.34078389D-06. Quartic linear search produced a step of 0.87227. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.61710 -0.00056 -0.01974 0.00372 -0.01602 1.60107 hoc 1.85108 -0.00057 -0.00049 -0.00175 -0.00224 1.84884 hcoh1 2.14403 -0.00070 0.00068 -0.00321 -0.00253 2.14150 hcoh2 -2.07096 -0.00003 -0.00007 -0.00045 -0.00051 -2.07147 clcxo 3.10481 -0.00024 -0.01450 0.00094 -0.01357 3.09125 hoch -1.04605 -0.00010 -0.01724 -0.01560 -0.03283 -1.07888 ch1 2.05527 0.00008 0.00059 0.00012 0.00071 2.05598 ch2 2.05671 0.00004 -0.00067 0.00012 -0.00055 2.05616 ch3 2.05129 -0.00004 0.00012 -0.00012 0.00000 2.05128 ho 1.81068 -0.00003 0.00005 -0.00006 -0.00001 1.81067 hco1 1.95675 -0.00095 -0.00075 -0.00237 -0.00312 1.95363 hco2 1.94702 0.00082 0.00114 0.00092 0.00206 1.94908 hco3 1.86365 0.00095 -0.00001 0.00263 0.00262 1.86627 CO 2.74134 0.00019 0.00022 -0.00003 0.00018 2.74152 CCl 5.66918 0.00797 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.000954 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.032834 0.001800 NO RMS Displacement 0.010173 0.001200 NO Predicted change in Energy=-1.353164D-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 1.450752( 1) 3 3 H 1 1.087976( 2) 2 111.935( 8) 4 4 H 1 1.088073( 3) 2 111.674( 9) 3 122.699( 14) 0 5 5 H 1 1.085492( 4) 2 106.929( 10) 3 -118.686( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.000000( 6) 6 91.735( 12) 2 177.115( 17) 0 8 7 H 2 0.958166( 7) 1 105.931( 13) 3 -61.815( 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 1.450752 3 1 1.009219 0.000000 -0.406410 4 1 -0.546247 -0.850900 -0.401852 5 1 -0.498472 0.910992 -0.316087 6 -1 -1.000000 0.000000 0.000000 7 17 0.090811 -0.150909 -2.994826 8 1 0.435175 -0.812121 1.713744 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450752 0.000000 3 H 1.087976 2.113664 0.000000 4 H 1.088073 2.110582 1.773000 0.000000 5 H 1.085492 2.049414 1.763859 1.764625 0.000000 6 X 1.000000 1.762010 2.049910 1.044705 1.086898 7 Cl 3.000000 4.449065 2.750662 2.760316 2.941178 8 H 1.945722 0.958166 2.341820 2.332475 2.821530 6 7 8 6 X 0.000000 7 Cl 3.190865 0.000000 8 H 2.378274 4.767223 0.000000 Interatomic angles: O2-C1-H3=111.9345 O2-C1-H4=111.674 H3-C1-H4=109.1311 O2-C1-H5=106.9294 H3-C1-H5=108.4935 H4-C1-H5=108.5556 O2-C1-X6= 90. H3-C1-X6=158.0655 H4-C1-X6= 59.8655 H5-C1-X6= 62.6636 O2-C1-Cl7=176.6343 H3-C1-Cl7= 66.3604 H4-C1-Cl7= 66.8694 H5-C1-Cl7= 76.4335 X6-C1-Cl7= 91.7346 C1-O2-H8=105.9307 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 1.108597 0.082058 0.001510 2 8 2.558890 0.045744 -0.001673 3 1 0.688386 -0.386170 -0.886116 4 1 0.696544 -0.397868 0.886827 5 1 0.818617 1.128073 0.009042 6 17 -1.889705 -0.018848 -0.000305 7 1 2.798741 -0.881915 -0.000249 ---------------------------------------------------------- Rotational constants (GHZ): 124.3403991 1.9834205 1.9764684 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.5763478125 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.196D-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) = -574.646742444 A.U. after 10 cycles Convg = 0.3475D-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= 37095257 words. Actual scratch disk usage= 36633730 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 = 0.1951350737D-01 E2= -0.7026430480D-01 alpha-beta T2 = 0.1170356522D+00 E2= -0.4559450350D+00 beta-beta T2 = 0.1951350737D-01 E2= -0.7026430480D-01 ANorm= 0.1075203547D+01 E2 = -0.5964736446D+00 EUMP2 = -0.57524321608898D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.49D-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 -0.000859879 0.000914214 0.008017040 2 8 0.000232608 -0.000039135 0.000293721 3 1 0.000131056 -0.000296199 0.000220431 4 1 0.000208317 -0.000086068 -0.000196483 5 1 0.000021465 -0.000106561 -0.000219255 6 17 0.000212812 -0.000387720 -0.007959061 7 1 0.000053620 0.000001470 -0.000156393 ------------------------------------------------------------------- Cartesian Forces: Max 0.008017040 RMS 0.002486750 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000137( 1) 3 H 1 0.000039( 2) 2 -0.000521( 8) 4 H 1 0.000035( 3) 2 0.000406( 9) 3 -0.000424( 14) 0 5 H 1 -0.000035( 4) 2 0.000492( 10) 3 -0.000063( 15) 0 X 1 0.000000( 5) 2 -0.000161( 11) 3 0.000006( 16) 0 6 Cl 1 0.007971( 6) 6 -0.000162( 12) 2 0.000075( 17) 0 7 H 2 -0.000020( 7) 1 -0.000284( 13) 3 0.000083( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007971278 RMS 0.001894032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 12 9 13 14 15 17 16 18 19 20 21 Trust test= 1.12D+00 RLast= 3.94D-02 DXMaxT set to 1.73D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.25797 hoc 0.00456 0.19952 hcoh1 -0.01083 0.01748 0.30299 hcoh2 -0.02118 0.01023 -0.10912 0.28161 clcxo -0.33641 -0.00483 0.02693 0.01561 0.52903 hoch 0.01697 -0.01140 -0.01313 -0.00301 -0.03274 ch1 0.00434 0.00116 -0.00011 -0.00138 0.00821 ch2 -0.01300 -0.00038 -0.00083 -0.00306 0.00216 ch3 -0.00168 0.00221 0.00090 -0.00020 0.00458 ho 0.00107 -0.00085 -0.00021 -0.00007 -0.00138 hco1 0.02985 0.04478 -0.01193 0.05181 -0.04156 hco2 0.02418 -0.03132 -0.03425 -0.06283 -0.03281 hco3 -0.11706 -0.01901 0.04363 -0.01311 0.16893 CO 0.00631 0.03891 -0.00927 -0.00728 -0.01160 CCl -0.00151 -0.00036 0.00052 -0.00046 -0.00012 hoch ch1 ch2 ch3 ho hoch 0.01533 ch1 0.00066 0.36720 ch2 0.00043 -0.00086 0.36586 ch3 -0.00110 -0.00068 -0.00031 0.36831 ho 0.00007 0.00010 -0.00063 -0.00033 0.54713 hco1 -0.02401 -0.00833 -0.01360 -0.00390 -0.00105 hco2 0.02142 -0.00880 -0.00014 -0.00702 -0.00237 hco3 0.00648 -0.00568 -0.00065 -0.00356 -0.00233 CO 0.00686 0.00826 0.01145 0.00935 -0.00753 CCl 0.00044 -0.00080 -0.00108 -0.00086 0.00035 hco1 hco2 hco3 CO CCl hco1 0.37301 hco2 -0.04660 0.34861 hco3 -0.05545 0.04935 0.39122 CO 0.03686 0.08697 0.08057 0.29572 CCl -0.00412 -0.00444 -0.00498 0.00750 0.02431 Eigenvalues --- 0.00896 0.03061 0.14720 0.15432 0.21419 Eigenvalues --- 0.26786 0.36406 0.36821 0.36978 0.37737 Eigenvalues --- 0.41931 0.50940 0.54783 0.864401000.00000 RFO step: Lambda=-2.00935321D-06. Quartic linear search produced a step of 0.20104. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.60107 -0.00016 -0.00322 0.00101 -0.00221 1.59886 hoc 1.84884 -0.00028 -0.00045 -0.00047 -0.00092 1.84792 hcoh1 2.14150 -0.00042 -0.00051 -0.00126 -0.00177 2.13974 hcoh2 -2.07147 -0.00006 -0.00010 -0.00048 -0.00058 -2.07205 clcxo 3.09125 0.00008 -0.00273 0.00110 -0.00163 3.08962 hoch -1.07888 0.00008 -0.00660 0.00624 -0.00036 -1.07924 ch1 2.05598 0.00004 0.00014 0.00004 0.00018 2.05616 ch2 2.05616 0.00004 -0.00011 0.00009 -0.00002 2.05614 ch3 2.05128 -0.00004 0.00000 -0.00008 -0.00008 2.05120 ho 1.81067 -0.00002 0.00000 -0.00003 -0.00003 1.81064 hco1 1.95363 -0.00052 -0.00063 -0.00053 -0.00115 1.95247 hco2 1.94908 0.00041 0.00041 0.00011 0.00053 1.94961 hco3 1.86627 0.00049 0.00053 0.00073 0.00125 1.86752 CO 2.74152 0.00014 0.00004 0.00014 0.00018 2.74170 CCl 5.66918 0.00797 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.002215 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-1.443041D-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 1.450847( 1) 3 3 H 1 1.088071( 2) 2 111.868( 8) 4 4 H 1 1.088061( 3) 2 111.704( 9) 3 122.598( 14) 0 5 5 H 1 1.085449( 4) 2 107.001( 10) 3 -118.720( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.000000( 6) 6 91.608( 12) 2 177.022( 17) 0 8 7 H 2 0.958149( 7) 1 105.878( 13) 3 -61.836( 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 1.450847 3 1 1.009776 0.000000 -0.405280 4 1 -0.544624 -0.851676 -0.402381 5 1 -0.498790 0.910320 -0.317375 6 -1 -1.000000 0.000000 0.000000 7 17 0.084170 -0.155792 -2.994769 8 1 0.434989 -0.812475 1.712991 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450847 0.000000 3 H 1.088071 2.113020 0.000000 4 H 1.088061 2.111023 1.772433 0.000000 5 H 1.085449 2.050386 1.764137 1.764640 0.000000 6 X 1.000000 1.762089 2.050232 1.046245 1.086563 7 Cl 3.000000 4.449142 2.754356 2.756831 2.940218 8 H 1.945166 0.958149 2.340420 2.331518 2.821764 6 7 8 6 X 0.000000 7 Cl 3.188783 0.000000 8 H 2.377740 4.766269 0.000000 Interatomic angles: O2-C1-H3=111.8684 O2-C1-H4=111.7042 H3-C1-H4=109.0735 O2-C1-H5=107.0011 H3-C1-H5=108.5148 H4-C1-H5=108.5609 O2-C1-X6= 90. H3-C1-X6=158.1316 H4-C1-X6= 59.9639 H5-C1-X6= 62.6436 O2-C1-Cl7=176.6161 H3-C1-Cl7= 66.5553 H4-C1-Cl7= 66.6857 H5-C1-Cl7= 76.3827 X6-C1-Cl7= 91.6077 C1-O2-H8=105.8783 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 -1.108620 0.082391 -0.000093 2 8 -2.559003 0.045690 0.000228 3 1 -0.691231 -0.383265 0.890328 4 1 -0.694059 -0.401595 -0.882007 5 1 -0.817606 1.128046 -0.010865 6 17 1.889670 -0.018871 0.000025 7 1 -2.797751 -0.882237 0.000851 ---------------------------------------------------------- Rotational constants (GHZ): 124.3180266 1.9834379 1.9764633 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.5759299330 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.197D-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) = -574.646739482 A.U. after 13 cycles Convg = 0.2912D-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= 37095257 words. Actual scratch disk usage= 36633730 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 = 0.1951389669D-01 E2= -0.7026478850D-01 alpha-beta T2 = 0.1170385593D+00 E2= -0.4559491857D+00 beta-beta T2 = 0.1951389669D-01 E2= -0.7026478850D-01 ANorm= 0.1075205261D+01 E2 = -0.5964787626D+00 EUMP2 = -0.57524321824492D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.91D-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 -0.000618290 0.000759445 0.007972218 2 8 0.000140130 -0.000014028 0.000175522 3 1 0.000084371 -0.000215352 0.000154694 4 1 0.000129362 -0.000059946 -0.000123489 5 1 0.000005650 -0.000077358 -0.000130750 6 17 0.000207874 -0.000394210 -0.007958881 7 1 0.000050903 0.000001449 -0.000089314 ------------------------------------------------------------------- Cartesian Forces: Max 0.007972218 RMS 0.002471312 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000086( 1) 3 H 1 0.000021( 2) 2 -0.000360( 8) 4 H 1 0.000028( 3) 2 0.000251( 9) 3 -0.000270( 14) 0 5 H 1 -0.000029( 4) 2 0.000299( 10) 3 -0.000063( 15) 0 X 1 0.000000( 5) 2 -0.000090( 11) 3 0.000002( 16) 0 6 Cl 1 0.007971( 6) 6 -0.000089( 12) 2 0.000112( 17) 0 7 H 2 -0.000003( 7) 1 -0.000167( 13) 3 0.000079( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007971309 RMS 0.001885210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 12 9 13 14 15 17 16 18 19 20 21 22 Trust test= 1.49D+00 RLast= 3.90D-03 DXMaxT set to 1.73D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.24552 hoc -0.01034 0.18544 hcoh1 -0.03748 -0.00383 0.26842 hcoh2 -0.02855 0.00585 -0.11732 0.27910 clcxo -0.32909 -0.01035 0.01768 0.01388 0.54634 hoch 0.02285 -0.00943 -0.01111 -0.00302 -0.02459 ch1 0.00634 0.00330 0.00320 -0.00068 0.00848 ch2 -0.01097 0.00095 0.00108 -0.00267 0.00391 ch3 -0.00455 0.00078 -0.00160 -0.00090 0.00294 ho 0.00077 -0.00119 -0.00080 -0.00025 -0.00139 hco1 -0.00439 0.02380 -0.04559 0.04372 -0.06050 hco2 0.04497 -0.01500 -0.01031 -0.05813 -0.01994 hco3 -0.09077 0.00320 0.07750 -0.00587 0.18121 CO 0.01413 0.04339 -0.00223 -0.00586 -0.00592 CCl -0.00148 -0.00028 0.00059 -0.00048 -0.00007 hoch ch1 ch2 ch3 ho hoch 0.01754 ch1 0.00016 0.36690 ch2 0.00066 -0.00109 0.36583 ch3 -0.00143 -0.00042 -0.00024 0.36816 ho 0.00018 0.00016 -0.00062 -0.00039 0.54715 hco1 -0.02643 -0.00477 -0.01208 -0.00578 -0.00195 hco2 0.02153 -0.01147 -0.00138 -0.00581 -0.00196 hco3 0.00486 -0.00919 -0.00248 -0.00143 -0.00183 CO 0.00799 0.00742 0.01107 0.00959 -0.00724 CCl 0.00039 -0.00081 -0.00109 -0.00086 0.00036 hco1 hco2 hco3 CO CCl hco1 0.34750 hco2 -0.02686 0.33154 hco3 -0.02350 0.02482 0.35686 CO 0.04013 0.08281 0.07388 0.29646 CCl -0.00412 -0.00452 -0.00510 0.00750 0.02431 Eigenvalues --- 0.01044 0.01946 0.13496 0.15259 0.20843 Eigenvalues --- 0.26144 0.32545 0.36684 0.36830 0.36979 Eigenvalues --- 0.41707 0.48258 0.54765 0.857751000.00000 RFO step: Lambda=-7.93141518D-07. Quartic linear search produced a step of 1.43191. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.59886 -0.00009 -0.00317 0.00298 -0.00019 1.59866 hoc 1.84792 -0.00017 -0.00131 0.00058 -0.00073 1.84719 hcoh1 2.13974 -0.00027 -0.00253 0.00063 -0.00190 2.13784 hcoh2 -2.07205 -0.00006 -0.00083 0.00008 -0.00075 -2.07280 clcxo 3.08962 0.00011 -0.00233 0.00263 0.00030 3.08992 hoch -1.07924 0.00008 -0.00051 0.00627 0.00576 -1.07348 ch1 2.05616 0.00002 0.00026 -0.00016 0.00010 2.05625 ch2 2.05614 0.00003 -0.00003 0.00011 0.00008 2.05621 ch3 2.05120 -0.00003 -0.00011 -0.00001 -0.00013 2.05108 ho 1.81064 0.00000 -0.00005 0.00004 -0.00001 1.81063 hco1 1.95247 -0.00036 -0.00165 0.00057 -0.00108 1.95139 hco2 1.94961 0.00025 0.00075 -0.00039 0.00036 1.94997 hco3 1.86752 0.00030 0.00179 -0.00066 0.00113 1.86865 CO 2.74170 0.00009 0.00026 -0.00009 0.00017 2.74187 CCl 5.66918 0.00797 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000174 0.000300 YES Maximum Displacement 0.005759 0.001800 NO RMS Displacement 0.001646 0.001200 NO Predicted change in Energy=-1.545924D-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 1.450935( 1) 3 3 H 1 1.088122( 2) 2 111.806( 8) 4 4 H 1 1.088102( 3) 2 111.725( 9) 3 122.489( 14) 0 5 5 H 1 1.085383( 4) 2 107.066( 10) 3 -118.762( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.000000( 6) 6 91.597( 12) 2 177.039( 17) 0 8 7 H 2 0.958146( 7) 1 105.836( 13) 3 -61.506( 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 1.450935 3 1 1.010261 0.000000 -0.404204 4 1 -0.542949 -0.852617 -0.402761 5 1 -0.499268 0.909575 -0.318529 6 -1 -1.000000 0.000000 0.000000 7 17 0.083594 -0.154883 -2.994833 8 1 0.439750 -0.810122 1.712403 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450935 0.000000 3 H 1.088122 2.112385 0.000000 4 H 1.088102 2.111383 1.771841 0.000000 5 H 1.085383 2.051243 1.764467 1.764744 0.000000 6 X 1.000000 1.762161 2.050495 1.047887 1.086057 7 Cl 3.000000 4.449250 2.755731 2.756488 2.938605 8 H 1.944737 0.958146 2.337051 2.332686 2.822020 6 7 8 6 X 0.000000 7 Cl 3.188603 0.000000 8 H 2.379391 4.765947 0.000000 Interatomic angles: O2-C1-H3=111.8063 O2-C1-H4=111.7249 H3-C1-H4=109.013 O2-C1-H5=107.0659 H3-C1-H5=108.5457 H4-C1-H5=108.5722 O2-C1-X6= 90. H3-C1-X6=158.1937 H4-C1-X6= 60.067 H5-C1-X6= 62.6134 O2-C1-Cl7=176.6367 H3-C1-Cl7= 66.6279 H4-C1-Cl7= 66.6677 H5-C1-Cl7= 76.2973 X6-C1-Cl7= 91.5967 C1-O2-H8=105.8363 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 -1.108625 0.082266 0.000083 2 8 -2.559107 0.045991 -0.000021 3 1 -0.692575 -0.388891 0.888296 4 1 -0.693654 -0.398371 -0.883519 5 1 -0.816136 1.127482 -0.005399 6 17 1.889672 -0.018807 -0.000014 7 1 -2.797447 -0.882037 0.000531 ---------------------------------------------------------- Rotational constants (GHZ): 124.3453901 1.9833978 1.9764143 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.5749880391 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.197D-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) = -574.646737335 A.U. after 8 cycles Convg = 0.5626D-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= 37095257 words. Actual scratch disk usage= 36633730 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 = 0.1951417454D-01 E2= -0.7026495105D-01 alpha-beta T2 = 0.1170410944D+00 E2= -0.4559525204D+00 beta-beta T2 = 0.1951417454D-01 E2= -0.7026495105D-01 ANorm= 0.1075206698D+01 E2 = -0.5964824225D+00 EUMP2 = -0.57524321975747D+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= 2.91D-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 -0.000399176 0.000558428 0.007946292 2 8 0.000065340 0.000008053 0.000084050 3 1 0.000041294 -0.000104826 0.000082853 4 1 0.000058095 -0.000028830 -0.000058173 5 1 -0.000000561 -0.000041017 -0.000061231 6 17 0.000211048 -0.000392911 -0.007955147 7 1 0.000023960 0.000001104 -0.000038643 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955147 RMS 0.002460585 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000045( 1) 3 H 1 0.000008( 2) 2 -0.000190( 8) 4 H 1 0.000015( 3) 2 0.000116( 9) 3 -0.000123( 14) 0 5 H 1 -0.000016( 4) 2 0.000142( 10) 3 -0.000040( 15) 0 X 1 0.000000( 5) 2 -0.000062( 11) 3 0.000000( 16) 0 6 Cl 1 0.007968( 6) 6 -0.000062( 12) 2 0.000105( 17) 0 7 H 2 0.000000( 7) 1 -0.000072( 13) 3 0.000038( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007967611 RMS 0.001879674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 12 9 13 14 15 17 16 18 19 20 21 22 23 Trust test= 9.78D-01 RLast= 6.37D-03 DXMaxT set to 1.73D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.24858 hoc -0.00429 0.17891 hcoh1 -0.02800 -0.01318 0.25326 hcoh2 -0.02696 0.00444 -0.12052 0.27789 clcxo -0.32878 0.00125 0.03919 0.01971 0.54309 hoch 0.02505 0.00000 0.00521 0.00183 -0.05095 ch1 0.00549 0.00384 0.00387 -0.00063 0.00695 ch2 -0.01163 0.00238 0.00344 -0.00213 0.00262 ch3 -0.00377 -0.00033 -0.00364 -0.00143 0.00441 ho 0.00093 -0.00121 -0.00086 -0.00029 -0.00111 hco1 0.00640 0.00969 -0.06877 0.03887 -0.04430 hco2 0.03695 -0.00466 0.00499 -0.05567 -0.02898 hco3 -0.10065 0.01514 0.09558 -0.00259 0.16351 CO 0.01145 0.04691 0.00344 -0.00494 -0.00801 CCl -0.00163 -0.00028 0.00048 -0.00057 -0.00013 hoch ch1 ch2 ch3 ho hoch 0.01482 ch1 -0.00052 0.36688 ch2 -0.00220 -0.00125 0.36563 ch3 0.00172 -0.00032 -0.00004 0.36798 ho 0.00017 0.00016 -0.00063 -0.00042 0.54718 hco1 0.00982 -0.00334 -0.00939 -0.00751 -0.00242 hco2 -0.00129 -0.01257 -0.00310 -0.00480 -0.00184 hco3 -0.01696 -0.01032 -0.00482 0.00041 -0.00179 CO -0.00215 0.00698 0.01039 0.00981 -0.00704 CCl 0.00069 -0.00081 -0.00110 -0.00087 0.00036 hco1 hco2 hco3 CO CCl hco1 0.32936 hco2 -0.01362 0.32056 hco3 -0.00027 0.00837 0.33605 CO 0.04190 0.08002 0.06845 0.29757 CCl -0.00422 -0.00455 -0.00510 0.00752 0.02431 Eigenvalues --- 0.00823 0.03269 0.11058 0.15261 0.20094 Eigenvalues --- 0.25166 0.29696 0.36653 0.36829 0.36979 Eigenvalues --- 0.41642 0.47276 0.54765 0.852671000.00000 RFO step: Lambda=-5.08330024D-08. Quartic linear search produced a step of 0.96827. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.59866 -0.00006 -0.00019 0.00060 0.00041 1.59908 hoc 1.84719 -0.00007 -0.00071 0.00012 -0.00059 1.84660 hcoh1 2.13784 -0.00012 -0.00184 0.00005 -0.00178 2.13606 hcoh2 -2.07280 -0.00004 -0.00072 -0.00005 -0.00077 -2.07357 clcxo 3.08992 0.00010 0.00029 0.00068 0.00098 3.09090 hoch -1.07348 0.00004 0.00558 0.00101 0.00659 -1.06690 ch1 2.05625 0.00001 0.00009 -0.00004 0.00005 2.05630 ch2 2.05621 0.00002 0.00008 0.00002 0.00010 2.05631 ch3 2.05108 -0.00002 -0.00012 -0.00002 -0.00014 2.05094 ho 1.81063 0.00000 -0.00001 0.00000 0.00000 1.81063 hco1 1.95139 -0.00019 -0.00105 -0.00002 -0.00107 1.95031 hco2 1.94997 0.00012 0.00035 -0.00007 0.00028 1.95025 hco3 1.86865 0.00014 0.00110 -0.00017 0.00093 1.86958 CO 2.74187 0.00005 0.00016 0.00006 0.00022 2.74209 CCl 5.66918 0.00797 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.006585 0.001800 NO RMS Displacement 0.001840 0.001200 NO Predicted change in Energy=-5.102485D-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 1.451053( 1) 3 3 H 1 1.088147( 2) 2 111.745( 8) 4 4 H 1 1.088153( 3) 2 111.741( 9) 3 122.387( 14) 0 5 5 H 1 1.085308( 4) 2 107.119( 10) 3 -118.807( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.000000( 6) 6 91.620( 12) 2 177.095( 17) 0 8 7 H 2 0.958144( 7) 1 105.802( 13) 3 -61.129( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.451053 3 1 1.010718 0.000000 -0.403129 4 1 -0.541393 -0.853527 -0.403066 5 1 -0.499792 0.908867 -0.319472 6 -1 -1.000000 0.000000 0.000000 7 17 0.084837 -0.151960 -2.994948 8 1 0.445150 -0.807343 1.711975 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451053 0.000000 3 H 1.088147 2.111763 0.000000 4 H 1.088153 2.111723 1.771315 0.000000 5 H 1.085308 2.051973 1.764845 1.764866 0.000000 6 X 1.000000 1.762259 2.050731 1.049424 1.085500 7 Cl 3.000000 4.449406 2.756423 2.757210 2.936888 8 H 1.944432 0.958144 2.333524 2.334266 2.822245 6 7 8 6 X 0.000000 7 Cl 3.188993 0.000000 8 H 2.381411 4.765970 0.000000 Interatomic angles: O2-C1-H3=111.7448 O2-C1-H4=111.7411 H3-C1-H4=108.9597 O2-C1-H5=107.1192 H3-C1-H5=108.5835 H4-C1-H5=108.5849 O2-C1-X6= 90. H3-C1-X6=158.2552 H4-C1-X6= 60.163 H5-C1-X6= 62.5802 O2-C1-Cl7=176.6743 H3-C1-Cl7= 66.6644 H4-C1-Cl7= 66.7059 H5-C1-Cl7= 76.2065 X6-C1-Cl7= 91.6205 C1-O2-H8=105.8023 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.108607 0.081951 0.000166 2 8 2.559225 0.046425 -0.000155 3 1 0.693447 -0.396349 -0.884671 4 1 0.693965 -0.393769 0.886642 5 1 0.814624 1.126683 -0.001287 6 17 -1.889704 -0.018709 -0.000032 7 1 2.797497 -0.881620 0.000102 ---------------------------------------------------------- Rotational constants (GHZ): 124.3908899 1.9833036 1.9763177 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.5730701705 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.197D-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) = -574.646734957 A.U. after 13 cycles Convg = 0.2906D-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= 37095257 words. Actual scratch disk usage= 36633730 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 = 0.1951444293D-01 E2= -0.7026484295D-01 alpha-beta T2 = 0.1170438906D+00 E2= -0.4559556257D+00 beta-beta T2 = 0.1951444293D-01 E2= -0.7026484295D-01 ANorm= 0.1075208248D+01 E2 = -0.5964853116D+00 EUMP2 = -0.57524322026910D+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= 3.01D-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 -0.000202337 0.000360245 0.007960870 2 8 -0.000007655 0.000025577 -0.000004350 3 1 0.000001260 0.000008068 0.000003756 4 1 -0.000004796 -0.000000013 -0.000001175 5 1 0.000001727 -0.000003310 -0.000011344 6 17 0.000215885 -0.000389105 -0.007948775 7 1 -0.000004085 -0.000001461 0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.007960870 RMS 0.002458496 ------------------------------------------------------------------------ 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 0.000000( 2) 2 -0.000008( 8) 4 H 1 0.000003( 3) 2 0.000000( 9) 3 0.000008( 14) 0 5 H 1 0.000000( 4) 2 0.000024( 10) 3 0.000000( 15) 0 X 1 0.000000( 5) 2 -0.000053( 11) 3 0.000000( 16) 0 6 Cl 1 0.007961( 6) 6 -0.000052( 12) 2 0.000080( 17) 0 7 H 2 0.000000( 7) 1 0.000002( 13) 3 -0.000007( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007961203 RMS 0.001876663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 11 12 9 13 14 15 17 16 18 19 20 21 22 23 24 Trust test= 1.00D+00 RLast= 7.13D-03 DXMaxT set to 1.73D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.24832 hoc -0.00442 0.17808 hcoh1 -0.02978 -0.01354 0.25261 hcoh2 -0.02818 0.00464 -0.12103 0.27721 clcxo -0.33011 0.00635 0.05103 0.02410 0.53932 hoch 0.03049 -0.00232 0.00046 0.00080 -0.05714 ch1 0.00554 0.00384 0.00371 -0.00072 0.00640 ch2 -0.01187 0.00272 0.00414 -0.00188 0.00208 ch3 -0.00357 -0.00069 -0.00449 -0.00175 0.00538 ho 0.00086 -0.00111 -0.00074 -0.00031 -0.00107 hco1 0.00917 0.00411 -0.07877 0.03612 -0.03364 hco2 0.03365 -0.00080 0.01057 -0.05471 -0.03272 hco3 -0.10104 0.01782 0.09953 -0.00158 0.15549 CO 0.00988 0.04881 0.00662 -0.00442 -0.00927 CCl -0.00166 -0.00029 0.00035 -0.00066 -0.00010 hoch ch1 ch2 ch3 ho hoch 0.01550 ch1 -0.00025 0.36690 ch2 -0.00228 -0.00128 0.36561 ch3 0.00144 -0.00030 0.00004 0.36788 ho 0.00018 0.00016 -0.00066 -0.00043 0.54721 hco1 0.00662 -0.00289 -0.00817 -0.00853 -0.00263 hco2 0.00054 -0.01293 -0.00365 -0.00442 -0.00189 hco3 -0.01585 -0.01051 -0.00542 0.00116 -0.00197 CO -0.00129 0.00675 0.01001 0.00993 -0.00690 CCl 0.00088 -0.00081 -0.00111 -0.00089 0.00036 hco1 hco2 hco3 CO CCl hco1 0.31748 hco2 -0.00690 0.31589 hco3 0.01050 0.00206 0.33007 CO 0.04310 0.07831 0.06533 0.29863 CCl -0.00435 -0.00457 -0.00508 0.00754 0.02431 Eigenvalues --- 0.00820 0.03254 0.10211 0.15299 0.19869 Eigenvalues --- 0.24770 0.29018 0.36650 0.36829 0.36979 Eigenvalues --- 0.41597 0.47009 0.54768 0.849981000.00000 RFO step: Lambda=-1.23621880D-08. Quartic linear search produced a step of 0.02438. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.59908 -0.00005 0.00001 -0.00008 -0.00007 1.59901 hoc 1.84660 0.00000 -0.00001 0.00002 0.00001 1.84661 hcoh1 2.13606 0.00001 -0.00004 0.00002 -0.00002 2.13603 hcoh2 -2.07357 0.00000 -0.00002 0.00000 -0.00002 -2.07359 clcxo 3.09090 0.00008 0.00002 0.00010 0.00012 3.09102 hoch -1.06690 -0.00001 0.00016 -0.00006 0.00010 -1.06680 ch1 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 ch2 2.05631 0.00000 0.00000 0.00000 0.00001 2.05632 ch3 2.05094 0.00000 0.00000 0.00000 0.00000 2.05093 ho 1.81063 0.00000 0.00000 0.00000 0.00000 1.81063 hco1 1.95031 -0.00001 -0.00003 0.00001 -0.00002 1.95030 hco2 1.95025 0.00000 0.00001 0.00001 0.00002 1.95027 hco3 1.86958 0.00002 0.00002 -0.00001 0.00001 1.86959 CO 2.74209 0.00000 0.00001 -0.00002 -0.00001 2.74208 CCl 5.66918 0.00796 0.00000 0.00000 0.00000 5.66918 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000119 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-6.471174D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 91.6205 -DE/DX = -0.0001 ! ! hoc 105.8023 -DE/DX = 0. ! ! hcoh1 122.387 -DE/DX = 0. ! ! hcoh2 -118.8067 -DE/DX = 0. ! ! clcxo 177.0954 -DE/DX = 0.0001 ! ! hoch -61.1287 -DE/DX = 0. ! ! ch1 1.0881 -DE/DX = 0. ! ! ch2 1.0882 -DE/DX = 0. ! ! ch3 1.0853 -DE/DX = 0. ! ! ho 0.9581 -DE/DX = 0. ! ! hco1 111.7448 -DE/DX = 0. ! ! hco2 111.7411 -DE/DX = 0. ! ! hco3 107.1192 -DE/DX = 0. ! ! CO 1.4511 -DE/DX = 0. ! ! CCl 3. -DE/DX = 0.008 ! ------------------------------------------------------------------------ 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 1.451053( 1) 3 3 H 1 1.088147( 2) 2 111.745( 8) 4 4 H 1 1.088153( 3) 2 111.741( 9) 3 122.387( 14) 0 5 5 H 1 1.085308( 4) 2 107.119( 10) 3 -118.807( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.000000( 6) 6 91.620( 12) 2 177.095( 17) 0 8 7 H 2 0.958144( 7) 1 105.802( 13) 3 -61.129( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.451053 3 1 1.010718 0.000000 -0.403129 4 1 -0.541393 -0.853527 -0.403066 5 1 -0.499792 0.908867 -0.319472 6 -1 -1.000000 0.000000 0.000000 7 17 0.084837 -0.151960 -2.994948 8 1 0.445150 -0.807343 1.711975 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451053 0.000000 3 H 1.088147 2.111763 0.000000 4 H 1.088153 2.111723 1.771315 0.000000 5 H 1.085308 2.051973 1.764845 1.764866 0.000000 6 X 1.000000 1.762259 2.050731 1.049424 1.085500 7 Cl 3.000000 4.449406 2.756423 2.757210 2.936888 8 H 1.944432 0.958144 2.333524 2.334266 2.822245 6 7 8 6 X 0.000000 7 Cl 3.188993 0.000000 8 H 2.381411 4.765970 0.000000 Interatomic angles: O2-C1-H3=111.7448 O2-C1-H4=111.7411 H3-C1-H4=108.9597 O2-C1-H5=107.1192 H3-C1-H5=108.5835 H4-C1-H5=108.5849 O2-C1-X6= 90. H3-C1-X6=158.2552 H4-C1-X6= 60.163 H5-C1-X6= 62.5802 O2-C1-Cl7=176.6743 H3-C1-Cl7= 66.6644 H4-C1-Cl7= 66.7059 H5-C1-Cl7= 76.2065 X6-C1-Cl7= 91.6205 C1-O2-H8=105.8023 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.108607 0.081951 0.000166 2 8 2.559225 0.046425 -0.000155 3 1 0.693447 -0.396349 -0.884671 4 1 0.693965 -0.393769 0.886642 5 1 0.814624 1.126683 -0.001287 6 17 -1.889704 -0.018709 -0.000032 7 1 2.797497 -0.881620 0.000102 ---------------------------------------------------------- Rotational constants (GHZ): 124.3908899 1.9833036 1.9763177 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 85.5730701705 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.51191 -20.41968 -11.10996 -10.23724 -7.70414 Alpha occ. eigenvalues -- -7.70409 -7.70409 -1.21274 -0.77387 -0.74222 Alpha occ. eigenvalues -- -0.54192 -0.46434 -0.43926 -0.35925 -0.30903 Alpha occ. eigenvalues -- -0.16288 -0.16216 -0.16195 Alpha virt. eigenvalues -- 0.18697 0.23153 0.23638 0.24852 0.29529 Alpha virt. eigenvalues -- 0.30435 0.30596 0.37465 0.38683 0.41845 Alpha virt. eigenvalues -- 0.43390 0.43851 0.45050 0.45926 0.47514 Alpha virt. eigenvalues -- 0.52070 0.59619 0.68563 0.70889 0.83808 Alpha virt. eigenvalues -- 0.84651 0.84768 0.86876 0.92462 0.96804 Alpha virt. eigenvalues -- 0.96837 1.04598 1.20125 1.32720 1.38558 Alpha virt. eigenvalues -- 1.41107 1.43989 1.45927 1.45929 1.46660 Alpha virt. eigenvalues -- 1.46727 1.52503 1.55533 1.60418 1.75110 Alpha virt. eigenvalues -- 1.82437 1.88114 1.92945 1.96219 1.96313 Alpha virt. eigenvalues -- 2.12268 2.17297 2.24273 2.46703 2.50657 Alpha virt. eigenvalues -- 2.58252 2.66104 2.83886 2.91266 2.91616 Alpha virt. eigenvalues -- 2.91823 2.94869 2.96257 2.99403 3.00923 Alpha virt. eigenvalues -- 3.16012 3.42363 3.47427 3.60908 3.70943 Alpha virt. eigenvalues -- 3.81380 4.30390 4.34863 4.44030 4.56926 Alpha virt. eigenvalues -- 5.69574 6.06272 6.31015 10.61174 25.23477 Alpha virt. eigenvalues -- 26.96232 26.96533 27.10199 51.73465 219.44943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807270 0.106737 0.438314 0.438273 0.436242 -0.002944 2 O 0.106737 8.222538 -0.040725 -0.040731 -0.058931 0.011442 3 H 0.438314 -0.040725 0.559030 -0.033785 -0.023429 -0.022373 4 H 0.438273 -0.040731 -0.033785 0.559108 -0.023446 -0.022337 5 H 0.436242 -0.058931 -0.023429 -0.023446 0.543687 -0.015677 6 Cl -0.002944 0.011442 -0.022373 -0.022337 -0.015677 18.007217 7 H -0.019925 0.267708 -0.008297 -0.008295 0.011077 -0.000092 7 1 C -0.019925 2 O 0.267708 3 H -0.008297 4 H -0.008295 5 H 0.011077 6 Cl -0.000092 7 H 0.523540 Total atomic charges: 1 1 C -0.203967 2 O -0.468039 3 H 0.131265 4 H 0.131214 5 H 0.130477 6 Cl -0.955235 7 H 0.234285 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.188990 2 O -0.233754 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.955235 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 564.4133 Charge= -1.0000 electrons Dipole moment (Debye): X= 6.7136 Y= -1.4450 Z= 0.0008 Tot= 6.8674 Quadrupole moment (Debye-Ang): XX= -56.4867 YY= -28.6837 ZZ= -30.7361 XY= -5.0942 XZ= 0.0020 YZ= -0.0002 Octapole moment (Debye-Ang**2): XXX= 34.3302 YYY= -1.0974 ZZZ= 0.0031 XYY= 12.7040 XXY= -14.5550 XXZ= 0.0063 XZZ= 6.9050 YZZ= -0.8256 YYZ= -0.0028 XYZ= -0.0011 Hexadecapole moment (Debye-Ang**3): XXXX= -829.8638 YYYY= -45.5981 ZZZZ= -45.9735 XXXY= -46.8250 XXXZ= 0.0133 YYYX= -6.4799 YYYZ= -0.0013 ZZZX= 0.0017 ZZZY= 0.0000 XXYY= -114.3471 XXZZ= -129.8890 YYZZ= -15.7369 XXYZ= -0.0024 YYXZ= -0.0014 ZZXY= -1.4779 N-N= 8.557307017050D+01 E-N=-1.545603354538D+03 KE= 5.746052005358D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\27-Feb-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=91.62047666\hoc=105.8023 2095\hcoh1=122.38697697\hcoh2=-118.80667522\clcxo=177.09536963\hoch=-6 1.12870798\ch1=1.08814681\ch2=1.088153\ch3=1.08530839\ho=0.95814425\hc o1=111.74481216\hco2=111.74109897\hco3=107.11920961\CO=1.45105344\CCl= 3.\\Version=SGI-G94RevC.3\HF=-574.646735\MP2=-575.2432203\RMSD=2.906e- 09\RMSF=2.458e-03\Dipole=0.2326964,-0.4235306,2.6601075\PG=C01 [X(C1H4 Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 2 hours 35 minutes 39.5 seconds. File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94