Entering Gaussian System, Link 0=g94 Input=path2_23.com Output=path2_23.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-27610.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 27612. 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 4-Mar-1998 *************************************** %chk=/itchy-tmp/path2_23 %mem=16000000 %rwf=/itchy-tmp/path2_23 %d2e=/itchy-tmp/path2_23 %int=/itchy-tmp/path2_23 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 89.55809 hoc 105.51694 hcoh1 122.24696 hcoh2 -118.84663 clcxo 180.7683 hoch -61.35258 ch1 1.08128 ch2 1.08124 ch3 1.07878 ho 0.95885 hco1 108.35334 hco2 108.35329 hco3 103.97323 CO 1.49209 Constants: CCl 2.3 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 89.5581 estimate D2E/DX2 ! ! hoc 105.5169 estimate D2E/DX2 ! ! hcoh1 122.247 estimate D2E/DX2 ! ! hcoh2 -118.8466 estimate D2E/DX2 ! ! clcxo 180.7683 estimate D2E/DX2 ! ! hoch -61.3526 estimate D2E/DX2 ! ! ch1 1.0813 estimate D2E/DX2 ! ! ch2 1.0812 estimate D2E/DX2 ! ! ch3 1.0788 estimate D2E/DX2 ! ! ho 0.9589 estimate D2E/DX2 ! ! hco1 108.3533 estimate D2E/DX2 ! ! hco2 108.3533 estimate D2E/DX2 ! ! hco3 103.9732 estimate D2E/DX2 ! ! CO 1.4921 estimate D2E/DX2 ! ! CCl 2.3 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 1.492092( 1) 3 3 H 1 1.081278( 2) 2 108.353( 8) 4 4 H 1 1.081238( 3) 2 108.353( 9) 3 122.247( 14) 0 5 5 H 1 1.078783( 4) 2 103.973( 10) 3 -118.847( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.300000( 6) 6 89.558( 12) 2 180.768( 17) 0 8 7 H 2 0.958851( 7) 1 105.517( 13) 3 -61.353( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.492092 3 1 1.026276 0.000000 -0.340469 4 1 -0.547570 -0.867948 -0.340455 5 1 -0.505075 0.916960 -0.260492 6 -1 -1.000000 0.000000 0.000000 7 17 -0.017739 0.030840 -2.299725 8 1 0.442936 -0.810805 1.748607 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.492092 0.000000 3 H 1.081278 2.100363 0.000000 4 H 1.081238 2.100333 1.797311 0.000000 5 H 1.078783 2.041438 1.786687 1.787203 0.000000 6 X 1.000000 1.796201 2.054681 1.036309 1.074068 7 Cl 2.300000 3.791984 2.220271 2.219747 2.276219 8 H 1.977681 0.958851 2.315584 2.312693 2.814316 6 7 8 6 X 0.000000 7 Cl 2.500904 0.000000 8 H 2.407716 4.160478 0.000000 Interatomic angles: O2-C1-H3=108.3533 O2-C1-H4=108.3533 H3-C1-H4=112.4279 O2-C1-H5=103.9732 H3-C1-H5=111.6134 H4-C1-H5=111.6653 O2-C1-X6= 90. H3-C1-X6=161.6467 H4-C1-X6= 59.5738 H5-C1-X6= 62.0831 O2-C1-Cl7=179.1137 H3-C1-Cl7= 72.0903 H4-C1-Cl7= 72.0625 H5-C1-Cl7= 75.1406 X6-C1-Cl7= 89.5581 C1-O2-H8=105.5169 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.752162 0.034105 0.000162 2 8 -2.243324 0.086777 -0.000235 3 1 -0.429479 -0.468640 0.901431 4 1 -0.429337 -0.477766 -0.895857 5 1 -0.454876 1.071105 -0.004542 6 17 1.547385 -0.011532 -0.000048 7 1 -2.532294 -0.827494 0.000697 ---------------------------------------------------------- Rotational constants (GHZ): 125.3070579 2.8188657 2.8066935 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 96.1628064147 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.150D-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) = -574.588051113 A.U. after 13 cycles Convg = 0.3903D-08 -V/T = 1.9994 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= 37606317 words. Actual scratch disk usage= 37138693 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 = 0.2068181557D-01 E2= -0.7277375760D-01 alpha-beta T2 = 0.1203780595D+00 E2= -0.4628920684D+00 beta-beta T2 = 0.2068181557D-01 E2= -0.7277375760D-01 ANorm= 0.1077841218D+01 E2 = -0.6084395836D+00 EUMP2 = -0.57519649069679D+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= 2.98D-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 0.000394269 -0.000533187 0.055215738 2 8 -0.000161510 0.000260803 0.008768088 3 1 0.000737991 -0.000386437 0.007175226 4 1 -0.000115065 -0.000799870 0.007169528 5 1 -0.000147816 0.000180312 0.006572656 6 17 -0.000844712 0.001496146 -0.085211578 7 1 0.000136844 -0.000217767 0.000310343 ------------------------------------------------------------------- Cartesian Forces: Max 0.085211578 RMS 0.022400899 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.009078( 1) 3 H 1 -0.001559( 2) 2 -0.014390( 8) 4 H 1 -0.001557( 3) 2 -0.014379( 9) 3 -0.000639( 14) 0 5 H 1 -0.001365( 4) 2 -0.013115( 10) 3 -0.000084( 15) 0 X 1 0.000000( 5) 2 -0.000814( 11) 3 0.000001( 16) 0 6 Cl 1 0.085228( 6) 6 -0.000814( 12) 2 0.001536( 17) 0 7 H 2 0.000330( 7) 1 0.000417( 13) 3 0.000027( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.085227959 RMS 0.021006833 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.50510 -20.37823 -11.08431 -10.23417 -7.70118 Alpha occ. eigenvalues -- -7.70052 -7.70052 -1.16668 -0.80419 -0.70933 Alpha occ. eigenvalues -- -0.50454 -0.44213 -0.40683 -0.34394 -0.28819 Alpha occ. eigenvalues -- -0.16501 -0.16296 -0.14708 Alpha virt. eigenvalues -- 0.19974 0.24191 0.24326 0.24711 0.29335 Alpha virt. eigenvalues -- 0.30488 0.30674 0.39535 0.40505 0.43651 Alpha virt. eigenvalues -- 0.44545 0.45967 0.47024 0.47438 0.48701 Alpha virt. eigenvalues -- 0.55856 0.62466 0.70120 0.72517 0.79543 Alpha virt. eigenvalues -- 0.84186 0.84336 0.87432 0.98653 0.99088 Alpha virt. eigenvalues -- 1.03684 1.09549 1.21628 1.34603 1.37467 Alpha virt. eigenvalues -- 1.43852 1.45560 1.45708 1.45813 1.47272 Alpha virt. eigenvalues -- 1.50403 1.59336 1.64538 1.72861 1.79025 Alpha virt. eigenvalues -- 1.86586 1.88406 1.96590 1.97449 2.01726 Alpha virt. eigenvalues -- 2.13315 2.18023 2.28018 2.51144 2.57011 Alpha virt. eigenvalues -- 2.60058 2.66406 2.86668 2.87490 2.92732 Alpha virt. eigenvalues -- 2.93410 3.02311 3.03791 3.06601 3.09266 Alpha virt. eigenvalues -- 3.21048 3.43636 3.51307 3.60791 3.72638 Alpha virt. eigenvalues -- 3.79770 4.33843 4.39098 4.47988 4.57846 Alpha virt. eigenvalues -- 5.73806 6.06725 6.32124 10.68160 25.26253 Alpha virt. eigenvalues -- 26.98376 26.98518 27.27779 51.77861 219.53866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.044889 -0.062227 0.495971 0.496147 0.492293 -0.152695 2 O -0.062227 8.486758 -0.077754 -0.077831 -0.092141 0.093348 3 H 0.495971 -0.077754 0.612458 -0.026779 -0.014875 -0.120264 4 H 0.496147 -0.077831 -0.026779 0.612576 -0.014752 -0.120448 5 H 0.492293 -0.092141 -0.014875 -0.014752 0.573682 -0.107792 6 Cl -0.152695 0.093348 -0.120264 -0.120448 -0.107792 18.223890 7 H -0.004848 0.244372 -0.005824 -0.005827 0.012660 -0.002521 7 1 C -0.004848 2 O 0.244372 3 H -0.005824 4 H -0.005827 5 H 0.012660 6 Cl -0.002521 7 H 0.549319 Total atomic charges: 1 1 C -0.309531 2 O -0.514526 3 H 0.137068 4 H 0.136913 5 H 0.150926 6 Cl -0.813518 7 H 0.212668 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.115376 2 O -0.301857 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.813518 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 423.2389 Charge= -1.0000 electrons Dipole moment (Debye): X= -4.5614 Y= -1.5139 Z= 0.0023 Tot= 4.8061 Quadrupole moment (Debye-Ang): XX= -52.4180 YY= -28.6316 ZZ= -30.4187 XY= 4.7148 XZ= -0.0051 YZ= -0.0007 Octapole moment (Debye-Ang**2): XXX= -19.8867 YYY= -0.6741 ZZZ= 0.0116 XYY= -9.4163 XXY= -12.2508 XXZ= 0.0147 XZZ= -4.9713 YZZ= -0.8952 YYZ= -0.0094 XYZ= 0.0036 Hexadecapole moment (Debye-Ang**3): XXXX= -592.8084 YYYY= -44.8147 ZZZZ= -44.9231 XXXY= 34.8002 XXXZ= -0.0357 YYYX= 5.1926 YYYZ= -0.0023 ZZZX= -0.0034 ZZZY= 0.0004 XXYY= -86.7041 XXZZ= -97.4749 YYZZ= -15.2666 XXYZ= -0.0095 YYXZ= -0.0009 ZZXY= 1.1348 N-N= 9.616280641472D+01 E-N=-1.567542459093D+03 KE= 5.749305852685D+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 15.24516 hoc 0.00000 0.16000 hcoh1 -0.03882 0.00000 0.27766 hcoh2 0.03931 0.00000 -0.12158 0.29038 clcxo 8.44842 0.00000 0.02143 0.02158 5.41410 hoch 0.26539 0.00000 0.00474 0.00474 0.15263 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 0.16008 0.00000 -0.06487 0.05604 -0.00133 hco2 -0.08428 0.00000 -0.00712 -0.05608 -0.13610 hco3 -0.07722 0.00000 0.06219 -0.00007 0.14025 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 0.01894 ch1 0.00000 0.35840 ch2 0.00000 0.00000 0.35845 ch3 0.00000 0.00000 0.00000 0.36142 ho 0.00000 0.00000 0.00000 0.00000 0.55721 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 0.38930 hco2 0.04292 0.38936 hco3 0.03247 0.03253 0.38776 CO 0.00000 0.00000 0.00000 0.33221 CCl 0.00000 0.00000 0.00000 0.00000 0.07696 Eigenvalues --- 0.01392 0.14134 0.16000 0.23691 0.29660 Eigenvalues --- 0.33221 0.35840 0.35845 0.36142 0.45798 Eigenvalues --- 0.46404 0.55721 0.69111 20.110761000.00000 RFO step: Lambda=-1.54404876D-03. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.56308 -0.00081 0.00000 -0.00160 -0.00160 1.56148 hoc 1.84162 0.00042 0.00000 0.00258 0.00258 1.84420 hcoh1 2.13361 -0.00064 0.00000 -0.00544 -0.00544 2.12817 hcoh2 -2.07426 -0.00008 0.00000 -0.00261 -0.00261 -2.07688 clcxo 3.15500 0.00154 0.00000 0.00266 0.00266 3.15766 hoch -1.07080 0.00003 0.00000 0.00409 0.00409 -1.06672 ch1 2.04332 -0.00156 0.00000 -0.00433 -0.00433 2.03899 ch2 2.04324 -0.00156 0.00000 -0.00433 -0.00433 2.03892 ch3 2.03860 -0.00136 0.00000 -0.00376 -0.00376 2.03484 ho 1.81197 0.00033 0.00000 0.00059 0.00059 1.81256 hco1 1.89112 -0.01439 0.00000 -0.03089 -0.03089 1.86023 hco2 1.89112 -0.01438 0.00000 -0.03088 -0.03088 1.86025 hco3 1.81468 -0.01312 0.00000 -0.02894 -0.02894 1.78573 CO 2.81965 0.00908 0.00000 0.02720 0.02720 2.84685 CCl 4.34637 0.08523 0.00000 0.00000 0.00000 4.34637 Item Value Threshold Converged? Maximum Force 0.014390 0.000450 NO RMS Force 0.006963 0.000300 NO Maximum Displacement 0.030889 0.001800 NO RMS Displacement 0.015505 0.001200 NO Predicted change in Energy=-7.692402D-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 1.506486( 1) 3 3 H 1 1.078986( 2) 2 106.584( 8) 4 4 H 1 1.078949( 3) 2 106.584( 9) 3 121.935( 14) 0 5 5 H 1 1.076793( 4) 2 102.315( 10) 3 -118.996( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.300000( 6) 6 89.466( 12) 2 180.921( 17) 0 8 7 H 2 0.959164( 7) 1 105.665( 13) 3 -61.118( 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 1.506486 3 1 1.034105 0.000000 -0.307957 4 1 -0.546981 -0.877556 -0.307958 5 1 -0.509967 0.920147 -0.229666 6 -1 -1.000000 0.000000 0.000000 7 17 -0.021417 0.036958 -2.299603 8 1 0.446071 -0.808667 1.765472 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.506486 0.000000 3 H 1.078986 2.088439 0.000000 4 H 1.078949 2.088421 1.808297 0.000000 5 H 1.076793 2.030015 1.799155 1.799788 0.000000 6 X 1.000000 1.808176 2.057285 1.034490 1.067497 7 Cl 2.300000 3.806329 2.254362 2.253709 2.302899 8 H 1.992439 0.959164 2.301920 2.300003 2.807737 6 7 8 6 X 0.000000 7 Cl 2.499433 0.000000 8 H 2.421148 4.178333 0.000000 Interatomic angles: O2-C1-H3=106.5836 O2-C1-H4=106.5842 H3-C1-H4=113.8539 O2-C1-H5=102.3151 H3-C1-H5=113.1427 H4-C1-H5=113.2068 O2-C1-X6= 90. H3-C1-X6=163.4164 H4-C1-X6= 59.5386 H5-C1-X6= 61.7319 O2-C1-Cl7=178.9359 H3-C1-Cl7= 73.9522 H4-C1-Cl7= 73.9172 H5-C1-Cl7= 76.621 X6-C1-Cl7= 89.4665 C1-O2-H8=105.665 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 -0.745649 0.032110 0.000185 2 8 -2.251086 0.088323 -0.000282 3 1 -0.456784 -0.477396 0.906371 4 1 -0.456481 -0.484352 -0.901913 5 1 -0.476887 1.074817 -0.003129 6 17 1.553946 -0.011024 -0.000056 7 1 -2.544353 -0.824907 0.000764 ---------------------------------------------------------- Rotational constants (GHZ): 124.0623962 2.7987525 2.7867448 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 95.7876481309 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.117D-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) = -574.589379499 A.U. after 10 cycles Convg = 0.5595D-08 -V/T = 1.9994 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= 37606317 words. Actual scratch disk usage= 37138679 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 = 0.2069572753D-01 E2= -0.7268817410D-01 alpha-beta T2 = 0.1205869076D+00 E2= -0.4629181662D+00 beta-beta T2 = 0.2069572753D-01 E2= -0.7268817410D-01 ANorm= 0.1077951002D+01 E2 = -0.6082945144D+00 EUMP2 = -0.57519767401335D+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= 3.31D-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 0.000885780 -0.001405479 0.062171606 2 8 -0.000248388 0.000433399 0.008079617 3 1 0.000690824 -0.000095508 0.003265872 4 1 -0.000333575 -0.000598660 0.003266443 5 1 -0.000233435 0.000311580 0.003080903 6 17 -0.000862831 0.001519198 -0.079871176 7 1 0.000101626 -0.000164529 0.000006736 ------------------------------------------------------------------- Cartesian Forces: Max 0.079871176 RMS 0.022198271 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.008086( 1) 3 H 1 -0.000270( 2) 2 -0.006784( 8) 4 H 1 -0.000276( 3) 2 -0.006781( 9) 3 -0.000066( 14) 0 5 H 1 -0.000280( 4) 2 -0.006292( 10) 3 -0.000106( 15) 0 X 1 0.000000( 5) 2 -0.000517( 11) 3 0.000001( 16) 0 6 Cl 1 0.079890( 6) 6 -0.000517( 12) 2 0.001024( 17) 0 7 H 2 0.000188( 7) 1 -0.000083( 13) 3 0.000017( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.079889847 RMS 0.019121321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.54D+00 RLast= 6.01D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24494 hoc 0.00017 0.16006 hcoh1 -0.03922 -0.00004 0.27757 hcoh2 0.03910 0.00000 -0.12168 0.29031 clcxo 8.44883 -0.00033 0.02222 0.02198 5.41334 hoch 0.26568 0.00005 0.00478 0.00480 0.15205 ch1 -0.00037 0.00004 -0.00023 -0.00016 0.00071 ch2 -0.00037 0.00004 -0.00024 -0.00016 0.00071 ch3 -0.00033 0.00005 -0.00024 -0.00015 0.00063 ho 0.00008 -0.00006 0.00015 0.00008 -0.00015 hco1 0.15638 0.00204 -0.07020 0.05316 0.00552 hco2 -0.08798 0.00204 -0.01245 -0.05896 -0.12925 hco3 -0.08067 0.00189 0.05725 -0.00274 0.14664 CO 0.00372 -0.00255 0.00628 0.00330 -0.00681 CCl -0.00118 0.00191 -0.00403 -0.00193 0.00197 hoch ch1 ch2 ch3 ho hoch 0.01893 ch1 0.00016 0.35809 ch2 0.00016 -0.00032 0.35813 ch3 0.00016 -0.00030 -0.00031 0.36113 ho -0.00011 0.00013 0.00013 0.00012 0.55718 hco1 0.00386 -0.00517 -0.00519 -0.00469 0.00135 hco2 0.00386 -0.00517 -0.00519 -0.00469 0.00135 hco3 0.00358 -0.00481 -0.00483 -0.00436 0.00126 CO -0.00460 0.00582 0.00584 0.00523 -0.00136 CCl 0.00303 -0.00321 -0.00320 -0.00278 0.00044 hco1 hco2 hco3 CO CCl hco1 0.33160 hco2 -0.01476 0.33170 hco3 -0.02132 -0.02124 0.33762 CO 0.05986 0.05983 0.05584 0.27154 CCl -0.02286 -0.02285 -0.02142 0.02013 0.07696 Eigenvalues --- 0.01345 0.13729 0.15941 0.18251 0.23767 Eigenvalues --- 0.29709 0.35841 0.35845 0.36135 0.38669 Eigenvalues --- 0.46128 0.55720 0.69059 20.110761000.00000 RFO step: Lambda=-2.10154357D-04. Quartic linear search produced a step of 1.22531. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.56148 -0.00052 -0.00196 -0.00099 -0.00295 1.55854 hoc 1.84420 -0.00008 0.00317 -0.00378 -0.00062 1.84358 hcoh1 2.12817 -0.00007 -0.00667 0.00169 -0.00498 2.12319 hcoh2 -2.07688 -0.00011 -0.00320 -0.00036 -0.00356 -2.08043 clcxo 3.15766 0.00102 0.00326 0.00141 0.00467 3.16233 hoch -1.06672 0.00002 0.00501 0.01027 0.01528 -1.05143 ch1 2.03899 -0.00027 -0.00531 0.00315 -0.00216 2.03683 ch2 2.03892 -0.00028 -0.00530 0.00310 -0.00220 2.03672 ch3 2.03484 -0.00028 -0.00461 0.00246 -0.00215 2.03269 ho 1.81256 0.00019 0.00072 0.00009 0.00081 1.81337 hco1 1.86023 -0.00678 -0.03785 0.00279 -0.03506 1.82518 hco2 1.86025 -0.00678 -0.03783 0.00222 -0.03561 1.82464 hco3 1.78573 -0.00629 -0.03546 -0.00002 -0.03548 1.75025 CO 2.84685 0.00809 0.03333 0.02549 0.05882 2.90567 CCl 4.34637 0.07989 0.00000 0.00000 0.00000 4.34637 Item Value Threshold Converged? Maximum Force 0.008086 0.000450 NO RMS Force 0.003766 0.000300 NO Maximum Displacement 0.058821 0.001800 NO RMS Displacement 0.022410 0.001200 NO Predicted change in Energy=-6.419504D-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 1.537613( 1) 3 3 H 1 1.077844( 2) 2 104.575( 8) 4 4 H 1 1.077786( 3) 2 104.544( 9) 3 121.650( 14) 0 5 5 H 1 1.075655( 4) 2 100.282( 10) 3 -119.200( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.300000( 6) 6 89.298( 12) 2 181.188( 17) 0 8 7 H 2 0.959594( 7) 1 105.630( 13) 3 -60.243( 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 1.537613 3 1 1.043159 0.000000 -0.271234 4 1 -0.547423 -0.888086 -0.270657 5 1 -0.516341 0.923886 -0.191996 6 -1 -1.000000 0.000000 0.000000 7 17 -0.028196 0.047696 -2.299333 8 1 0.458662 -0.802254 1.796145 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.537613 0.000000 3 H 1.077844 2.088088 0.000000 4 H 1.077786 2.087633 1.821716 0.000000 5 H 1.075655 2.027738 1.814354 1.813944 0.000000 6 X 1.000000 1.834190 2.061084 1.032849 1.060355 7 Cl 2.300000 3.837346 2.294179 2.293645 2.333851 8 H 2.019930 0.959594 2.293317 2.300270 2.807649 6 7 8 6 X 0.000000 7 Cl 2.496719 0.000000 8 H 2.448967 4.210983 0.000000 Interatomic angles: O2-C1-H3=104.5749 O2-C1-H4=104.544 H3-C1-H4=115.3645 O2-C1-H5=100.2819 H3-C1-H5=114.8131 H4-C1-H5=114.7774 O2-C1-X6= 90. H3-C1-X6=165.4251 H4-C1-X6= 59.475 H5-C1-X6= 61.313 O2-C1-Cl7=178.6196 H3-C1-Cl7= 76.1307 H4-C1-Cl7= 76.1023 H5-C1-Cl7= 78.3381 X6-C1-Cl7= 89.2976 C1-O2-H8=105.6296 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 0.734472 0.028286 -0.000240 2 8 2.270806 0.090984 0.000082 3 1 0.484788 -0.500686 -0.905555 4 1 0.484182 -0.481011 0.916055 5 1 0.499484 1.077902 -0.011281 6 17 -1.565208 -0.010116 0.000048 7 1 2.566804 -0.821817 0.000752 ---------------------------------------------------------- Rotational constants (GHZ): 122.5719965 2.7582232 2.7465531 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 95.0693636874 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.074D-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) = -574.589662515 A.U. after 14 cycles Convg = 0.2010D-08 -V/T = 1.9995 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= 37550565 words. Actual scratch disk usage= 37083563 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 = 0.2079479185D-01 E2= -0.7265098167D-01 alpha-beta T2 = 0.1213095475D+00 E2= -0.4633540437D+00 beta-beta T2 = 0.2079479185D-01 E2= -0.7265098167D-01 ANorm= 0.1078378009D+01 E2 = -0.6086560070D+00 EUMP2 = -0.57519831852227D+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= 5.42D-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 0.001220084 -0.002334928 0.070671014 2 8 -0.000268566 0.000660264 0.002626273 3 1 -0.000010682 0.000222160 -0.000004369 4 1 -0.000139061 0.000077420 -0.000014552 5 1 -0.000002664 0.000059340 -0.000030703 6 17 -0.000907332 0.001584178 -0.072886510 7 1 0.000108221 -0.000268433 -0.000361152 ------------------------------------------------------------------- Cartesian Forces: Max 0.072886510 RMS 0.022173352 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.002265( 1) 3 H 1 -0.000009( 2) 2 0.000014( 8) 4 H 1 0.000010( 3) 2 0.000025( 9) 3 0.000313( 14) 0 5 H 1 0.000058( 4) 2 0.000042( 10) 3 0.000053( 15) 0 X 1 0.000000( 5) 2 -0.000059( 11) 3 0.000003( 16) 0 6 Cl 1 0.072909( 6) 6 -0.000059( 12) 2 0.000314( 17) 0 7 H 2 0.000179( 7) 1 -0.000771( 13) 3 -0.000069( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.072909333 RMS 0.017194549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.00D+00 RLast= 8.68D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24485 hoc -0.00013 0.16014 hcoh1 -0.03903 -0.00070 0.27872 hcoh2 0.03915 -0.00040 -0.12111 0.29057 clcxo 8.44905 0.00012 0.02208 0.02202 5.41286 hoch 0.26568 0.00149 0.00310 0.00410 0.15166 ch1 -0.00030 -0.00032 0.00034 0.00011 0.00069 ch2 -0.00030 -0.00032 0.00034 0.00012 0.00069 ch3 -0.00026 -0.00028 0.00029 0.00010 0.00061 ho 0.00015 0.00002 0.00017 0.00012 -0.00028 hco1 0.15587 -0.00196 -0.06639 0.05453 0.00748 hco2 -0.08850 -0.00200 -0.00859 -0.05757 -0.12728 hco3 -0.08116 -0.00208 0.06106 -0.00136 0.14855 CO 0.00537 0.00316 0.00266 0.00251 -0.01109 CCl -0.00213 0.00213 -0.00602 -0.00317 0.00349 hoch ch1 ch2 ch3 ho hoch 0.02068 ch1 -0.00060 0.35837 ch2 -0.00062 -0.00003 0.35842 ch3 -0.00055 -0.00004 -0.00004 0.36137 ho -0.00030 0.00016 0.00016 0.00014 0.55715 hco1 0.00115 -0.00354 -0.00351 -0.00316 0.00205 hco2 0.00110 -0.00352 -0.00349 -0.00314 0.00205 hco3 0.00080 -0.00317 -0.00315 -0.00283 0.00195 CO -0.00498 0.00453 0.00449 0.00401 -0.00266 CCl 0.00734 -0.00435 -0.00435 -0.00384 0.00072 hco1 hco2 hco3 CO CCl hco1 0.33238 hco2 -0.01393 0.33258 hco3 -0.02027 -0.02014 0.33893 CO 0.07079 0.07083 0.06629 0.23801 CCl -0.03583 -0.03595 -0.03421 0.03838 0.07696 Eigenvalues --- 0.01555 0.13576 0.14732 0.16130 0.23745 Eigenvalues --- 0.29693 0.35842 0.35864 0.36147 0.39250 Eigenvalues --- 0.46126 0.55720 0.69044 20.110761000.00000 RFO step: Lambda=-1.82941855D-05. Quartic linear search produced a step of 0.13460. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.55854 -0.00006 -0.00040 -0.00021 -0.00061 1.55793 hoc 1.84358 -0.00077 -0.00008 -0.00540 -0.00549 1.83810 hcoh1 2.12319 0.00031 -0.00067 0.00192 0.00125 2.12445 hcoh2 -2.08043 0.00005 -0.00048 0.00105 0.00057 -2.07986 clcxo 3.16233 0.00031 0.00063 0.00045 0.00108 3.16342 hoch -1.05143 -0.00007 0.00206 -0.00231 -0.00025 -1.05169 ch1 2.03683 -0.00001 -0.00029 0.00003 -0.00026 2.03657 ch2 2.03672 0.00001 -0.00030 0.00010 -0.00020 2.03652 ch3 2.03269 0.00006 -0.00029 0.00025 -0.00004 2.03266 ho 1.81337 0.00018 0.00011 0.00033 0.00044 1.81381 hco1 1.82518 0.00001 -0.00472 0.00194 -0.00278 1.82240 hco2 1.82464 0.00003 -0.00479 0.00202 -0.00277 1.82186 hco3 1.75025 0.00004 -0.00478 0.00107 -0.00371 1.74654 CO 2.90567 0.00227 0.00792 0.00518 0.01310 2.91876 CCl 4.34637 0.07291 0.00000 0.00000 0.00000 4.34637 Item Value Threshold Converged? Maximum Force 0.002265 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.013096 0.001800 NO RMS Displacement 0.003954 0.001200 NO Predicted change in Energy=-1.872711D-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 1.544543( 1) 3 3 H 1 1.077708( 2) 2 104.416( 8) 4 4 H 1 1.077682( 3) 2 104.385( 9) 3 121.722( 14) 0 5 5 H 1 1.075635( 4) 2 100.069( 10) 3 -119.167( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.300000( 6) 6 89.263( 12) 2 181.250( 17) 0 8 7 H 2 0.959824( 7) 1 105.315( 13) 3 -60.257( 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 1.544543 3 1 1.043775 0.000000 -0.268305 4 1 -0.548874 -0.887949 -0.267735 5 1 -0.516144 0.924779 -0.188067 6 -1 -1.000000 0.000000 0.000000 7 17 -0.029600 0.050185 -2.299262 8 1 0.459265 -0.803783 1.798061 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.544543 0.000000 3 H 1.077708 2.091861 0.000000 4 H 1.077682 2.091427 1.823454 0.000000 5 H 1.075635 2.030655 1.815215 1.814773 0.000000 6 X 1.000000 1.840004 2.061312 1.031334 1.060520 7 Cl 2.300000 3.844247 2.297703 2.297137 2.336404 8 H 2.022379 0.959824 2.292943 2.300205 2.807856 6 7 8 6 X 0.000000 7 Cl 2.496157 0.000000 8 H 2.451233 4.213823 0.000000 Interatomic angles: O2-C1-H3=104.4159 O2-C1-H4=104.385 H3-C1-H4=115.5579 O2-C1-H5=100.0695 H3-C1-H5=114.9112 H4-C1-H5=114.8697 O2-C1-X6= 90. H3-C1-X6=165.5841 H4-C1-X6= 59.3821 H5-C1-X6= 61.3243 O2-C1-Cl7=178.5484 H3-C1-Cl7= 76.325 H4-C1-Cl7= 76.2944 H5-C1-Cl7= 78.4793 X6-C1-Cl7= 89.2626 C1-O2-H8=105.3152 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 0.732556 0.027388 -0.000243 2 8 2.275766 0.091541 0.000072 3 1 0.486205 -0.501812 -0.906175 4 1 0.485548 -0.481286 0.917164 5 1 0.500668 1.077668 -0.011726 6 17 -1.567141 -0.009904 0.000047 7 1 2.567516 -0.822868 0.000827 ---------------------------------------------------------- Rotational constants (GHZ): 122.3753431 2.7499902 2.7383860 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 94.9308505850 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.069D-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) = -574.589513953 A.U. after 9 cycles Convg = 0.5045D-08 -V/T = 1.9995 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= 37522689 words. Actual scratch disk usage= 37056003 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 = 0.2082413875D-01 E2= -0.7266148684D-01 alpha-beta T2 = 0.1214977876D+00 E2= -0.4635021081D+00 beta-beta T2 = 0.2082413875D-01 E2= -0.7266148684D-01 ANorm= 0.1078492497D+01 E2 = -0.6088250818D+00 EUMP2 = -0.57519833903477D+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= 4.41D-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 0.000956800 -0.001923641 0.071735951 2 8 -0.000010958 0.000209127 0.000593213 3 1 -0.000028599 0.000145414 -0.000025046 4 1 -0.000048632 0.000067362 -0.000025860 5 1 0.000030786 0.000008793 -0.000128139 6 17 -0.000915776 0.001602475 -0.072033936 7 1 0.000016378 -0.000109531 -0.000116182 ------------------------------------------------------------------- Cartesian Forces: Max 0.072033936 RMS 0.022193335 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000477( 1) 3 H 1 -0.000021( 2) 2 0.000064( 8) 4 H 1 -0.000024( 3) 2 0.000067( 9) 3 0.000151( 14) 0 5 H 1 0.000015( 4) 2 0.000259( 10) 3 0.000062( 15) 0 X 1 0.000000( 5) 2 0.000050( 11) 3 0.000003( 16) 0 6 Cl 1 0.072058( 6) 6 0.000050( 12) 2 0.000131( 17) 0 7 H 2 0.000069( 7) 1 -0.000253( 13) 3 -0.000070( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.072057571 RMS 0.016984831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.10D+00 RLast= 1.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24498 hoc -0.00006 0.15408 hcoh1 -0.03884 0.00159 0.27828 hcoh2 0.03922 0.00049 -0.12127 0.29051 clcxo 8.44917 0.00249 0.02130 0.02172 5.41207 hoch 0.26552 0.00109 0.00276 0.00395 0.15175 ch1 -0.00026 -0.00077 0.00063 0.00025 0.00081 ch2 -0.00027 -0.00077 0.00063 0.00025 0.00080 ch3 -0.00020 -0.00019 0.00042 0.00016 0.00058 ho 0.00022 0.00112 -0.00015 -0.00001 -0.00062 hco1 0.15633 -0.00432 -0.06415 0.05544 0.00873 hco2 -0.08803 -0.00434 -0.00634 -0.05666 -0.12603 hco3 -0.08032 -0.00278 0.06319 -0.00051 0.14956 CO 0.00494 0.01882 -0.00465 -0.00033 -0.01748 CCl -0.00230 0.00249 -0.00652 -0.00347 0.00375 hoch ch1 ch2 ch3 ho hoch 0.02127 ch1 -0.00085 0.35842 ch2 -0.00086 0.00002 0.35848 ch3 -0.00077 0.00004 0.00004 0.36145 ho -0.00030 0.00022 0.00022 0.00014 0.55701 hco1 -0.00053 -0.00315 -0.00314 -0.00253 0.00270 hco2 -0.00059 -0.00312 -0.00311 -0.00251 0.00270 hco3 -0.00111 -0.00267 -0.00269 -0.00211 0.00255 CO -0.00238 0.00497 0.00492 0.00310 -0.00565 CCl 0.00824 -0.00459 -0.00460 -0.00408 0.00076 hco1 hco2 hco3 CO CCl hco1 0.33492 hco2 -0.01134 0.33523 hco3 -0.01598 -0.01578 0.34571 CO 0.07370 0.07364 0.06422 0.20014 CCl -0.03847 -0.03862 -0.03676 0.04149 0.07696 Eigenvalues --- 0.01636 0.11023 0.14171 0.16267 0.23737 Eigenvalues --- 0.29669 0.35843 0.35870 0.36144 0.38960 Eigenvalues --- 0.46126 0.55713 0.69018 20.110761000.00000 RFO step: Lambda=-8.57556062D-07. Quartic linear search produced a step of 0.24759. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.55793 0.00005 -0.00015 0.00016 0.00001 1.55794 hoc 1.83810 -0.00025 -0.00136 -0.00073 -0.00209 1.83601 hcoh1 2.12445 0.00015 0.00031 0.00058 0.00089 2.12533 hcoh2 -2.07986 0.00006 0.00014 0.00055 0.00069 -2.07917 clcxo 3.16342 0.00013 0.00027 -0.00013 0.00014 3.16355 hoch -1.05169 -0.00007 -0.00006 -0.00452 -0.00458 -1.05627 ch1 2.03657 -0.00002 -0.00006 -0.00006 -0.00013 2.03644 ch2 2.03652 -0.00002 -0.00005 -0.00009 -0.00014 2.03639 ch3 2.03266 0.00002 -0.00001 0.00002 0.00001 2.03266 ho 1.81381 0.00007 0.00011 0.00006 0.00017 1.81398 hco1 1.82240 0.00006 -0.00069 0.00028 -0.00040 1.82200 hco2 1.82186 0.00007 -0.00069 0.00043 -0.00026 1.82160 hco3 1.74654 0.00026 -0.00092 0.00096 0.00004 1.74658 CO 2.91876 0.00048 0.00324 -0.00033 0.00292 2.92168 CCl 4.34637 0.07206 0.00000 0.00000 0.00000 4.34637 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.004578 0.001800 NO RMS Displacement 0.001536 0.001200 NO Predicted change in Energy=-1.281280D-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 1.546086( 1) 3 3 H 1 1.077640( 2) 2 104.393( 8) 4 4 H 1 1.077609( 3) 2 104.370( 9) 3 121.772( 14) 0 5 5 H 1 1.075638( 4) 2 100.072( 10) 3 -119.128( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.300000( 6) 6 89.263( 12) 2 181.258( 17) 0 8 7 H 2 0.959915( 7) 1 105.195( 13) 3 -60.520( 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 1.546086 3 1 1.043818 0.000000 -0.267866 4 1 -0.549660 -0.887462 -0.267447 5 1 -0.515506 0.925130 -0.188108 6 -1 -1.000000 0.000000 0.000000 7 17 -0.029579 0.050503 -2.299255 8 1 0.455883 -0.806413 1.797691 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.546086 0.000000 3 H 1.077640 2.092840 0.000000 4 H 1.077609 2.092514 1.823941 0.000000 5 H 1.075638 2.032005 1.814861 1.814649 0.000000 6 X 1.000000 1.841299 2.061297 1.030496 1.061124 7 Cl 2.300000 3.845787 2.298102 2.297500 2.336245 8 H 2.022331 0.959915 2.294013 2.298365 2.808067 6 7 8 6 X 0.000000 7 Cl 2.496166 0.000000 8 H 2.449814 4.213662 0.000000 Interatomic angles: O2-C1-H3=104.3927 O2-C1-H4=104.3702 H3-C1-H4=115.6183 O2-C1-H5=100.0717 H3-C1-H5=114.8816 H4-C1-H5=114.8632 O2-C1-X6= 90. H3-C1-X6=165.6073 H4-C1-X6= 59.3313 H5-C1-X6= 61.3632 O2-C1-Cl7=178.5419 H3-C1-Cl7= 76.3477 H4-C1-Cl7= 76.3151 H5-C1-Cl7= 78.4705 X6-C1-Cl7= 89.2631 C1-O2-H8=105.1954 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 0.732195 0.027290 -0.000254 2 8 2.276943 0.091608 0.000130 3 1 0.486168 -0.497367 -0.908832 4 1 0.485627 -0.485187 0.915068 5 1 0.500194 1.077587 -0.007143 6 17 -1.567504 -0.009892 0.000054 7 1 2.566867 -0.823477 0.000474 ---------------------------------------------------------- Rotational constants (GHZ): 122.3407715 2.7482508 2.7366707 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 94.9026660797 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.069D-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) = -574.589470555 A.U. after 8 cycles Convg = 0.9580D-08 -V/T = 1.9995 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= 37522689 words. Actual scratch disk usage= 37056003 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 = 0.2083105030D-01 E2= -0.7266532996D-01 alpha-beta T2 = 0.1215407277D+00 E2= -0.4635392497D+00 beta-beta T2 = 0.2083105030D-01 E2= -0.7266532996D-01 ANorm= 0.1078518812D+01 E2 = -0.6088699096D+00 EUMP2 = -0.57519834046449D+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= 3.00D-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 0.000884387 -0.001696199 0.071926567 2 8 0.000051727 0.000039797 0.000045438 3 1 0.000002610 0.000065693 0.000004521 4 1 -0.000025922 0.000012398 0.000003764 5 1 0.000012851 0.000005546 -0.000045245 6 17 -0.000908926 0.001593169 -0.071914160 7 1 -0.000016728 -0.000020404 -0.000020885 ------------------------------------------------------------------- Cartesian Forces: Max 0.071926567 RMS 0.022202655 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000025( 1) 3 H 1 0.000001( 2) 2 -0.000010( 8) 4 H 1 0.000002( 3) 2 -0.000009( 9) 3 0.000056( 14) 0 5 H 1 0.000007( 4) 2 0.000091( 10) 3 0.000028( 15) 0 X 1 0.000000( 5) 2 0.000070( 11) 3 0.000002( 16) 0 6 Cl 1 0.071938( 6) 6 0.000070( 12) 2 0.000059( 17) 0 7 H 2 0.000004( 7) 1 -0.000041( 13) 3 -0.000043( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.071937545 RMS 0.016955891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 Trust test= 1.12D+00 RLast= 5.95D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24511 hoc 0.00297 0.14943 hcoh1 -0.03993 0.00549 0.27601 hcoh2 0.03841 0.00243 -0.12255 0.28981 clcxo 8.44894 0.00570 0.01985 0.02076 5.41155 hoch 0.27044 -0.00360 0.00763 0.00629 0.15667 ch1 -0.00010 -0.00089 0.00080 0.00034 0.00092 ch2 -0.00011 -0.00089 0.00079 0.00034 0.00090 ch3 -0.00020 0.00026 0.00025 0.00006 0.00049 ho -0.00001 0.00193 -0.00064 -0.00028 -0.00090 hco1 0.15701 -0.00325 -0.06411 0.05550 0.00894 hco2 -0.08750 -0.00312 -0.00646 -0.05667 -0.12597 hco3 -0.07986 0.00382 0.06091 -0.00203 0.14904 CO 0.00012 0.02389 -0.01004 -0.00301 -0.02194 CCl -0.00236 0.00208 -0.00648 -0.00339 0.00389 hoch ch1 ch2 ch3 ho hoch 0.01694 ch1 -0.00106 0.35846 ch2 -0.00107 0.00006 0.35851 ch3 -0.00029 0.00008 0.00008 0.36145 ho 0.00062 0.00022 0.00021 0.00008 0.55692 hco1 -0.00104 -0.00302 -0.00300 -0.00250 0.00248 hco2 -0.00096 -0.00298 -0.00297 -0.00249 0.00246 hco3 0.00689 -0.00234 -0.00236 -0.00218 0.00192 CO 0.00372 0.00483 0.00476 0.00232 -0.00648 CCl 0.00721 -0.00474 -0.00475 -0.00418 0.00082 hco1 hco2 hco3 CO CCl hco1 0.33430 hco2 -0.01194 0.33463 hco3 -0.01583 -0.01589 0.34572 CO 0.07163 0.07138 0.05415 0.19691 CCl -0.03968 -0.03979 -0.03777 0.04345 0.07696 Eigenvalues --- 0.01106 0.11112 0.14096 0.16110 0.23662 Eigenvalues --- 0.29598 0.35843 0.35870 0.36127 0.38189 Eigenvalues --- 0.46126 0.55706 0.68955 20.110751000.00000 RFO step: Lambda=-2.00939604D-07. Quartic linear search produced a step of 0.22568. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.55794 0.00007 0.00000 0.00011 0.00011 1.55805 hoc 1.83601 -0.00004 -0.00047 0.00000 -0.00047 1.83554 hcoh1 2.12533 0.00006 0.00020 0.00028 0.00048 2.12581 hcoh2 -2.07917 0.00003 0.00016 0.00027 0.00043 -2.07874 clcxo 3.16355 0.00006 0.00003 -0.00007 -0.00004 3.16352 hoch -1.05627 -0.00004 -0.00103 -0.00356 -0.00459 -1.06086 ch1 2.03644 0.00000 -0.00003 0.00001 -0.00001 2.03643 ch2 2.03639 0.00000 -0.00003 0.00002 -0.00001 2.03637 ch3 2.03266 0.00001 0.00000 0.00001 0.00002 2.03268 ho 1.81398 0.00000 0.00004 -0.00002 0.00002 1.81399 hco1 1.82200 -0.00001 -0.00009 -0.00003 -0.00012 1.82188 hco2 1.82160 -0.00001 -0.00006 0.00007 0.00001 1.82161 hco3 1.74658 0.00009 0.00001 0.00030 0.00031 1.74689 CO 2.92168 0.00002 0.00066 -0.00041 0.00024 2.92192 CCl 4.34637 0.07194 0.00000 0.00000 0.00000 4.34637 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004590 0.001800 NO RMS Displacement 0.001208 0.001200 NO Predicted change in Energy=-1.508456D-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 1.546215( 1) 3 3 H 1 1.077633( 2) 2 104.386( 8) 4 4 H 1 1.077603( 3) 2 104.371( 9) 3 121.800( 14) 0 5 5 H 1 1.075646( 4) 2 100.089( 10) 3 -119.103( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.300000( 6) 6 89.269( 12) 2 181.256( 17) 0 8 7 H 2 0.959924( 7) 1 105.169( 13) 3 -60.783( 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 1.546215 3 1 1.043842 0.000000 -0.267741 4 1 -0.550082 -0.887190 -0.267455 5 1 -0.515087 0.925307 -0.188435 6 -1 -1.000000 0.000000 0.000000 7 17 -0.029325 0.050417 -2.299260 8 1 0.452239 -0.808608 1.797388 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.546215 0.000000 3 H 1.077633 2.092856 0.000000 4 H 1.077603 2.092629 1.824198 0.000000 5 H 1.075646 2.032368 1.814592 1.814556 0.000000 6 X 1.000000 1.841408 2.061305 1.030080 1.061528 7 Cl 2.300000 3.845918 2.298108 2.297504 2.336018 8 H 2.022120 0.959924 2.295343 2.296606 2.808144 6 7 8 6 X 0.000000 7 Cl 2.496267 0.000000 8 H 2.448152 4.213354 0.000000 Interatomic angles: O2-C1-H3=104.386 O2-C1-H4=104.3707 H3-C1-H4=115.6452 O2-C1-H5=100.0893 H3-C1-H5=114.8549 H4-C1-H5=114.8539 O2-C1-X6= 90. H3-C1-X6=165.614 H4-C1-X6= 59.305 H5-C1-X6= 61.3889 O2-C1-Cl7=178.5469 H3-C1-Cl7= 76.3481 H4-C1-Cl7= 76.3155 H5-C1-Cl7= 78.4578 X6-C1-Cl7= 89.2695 C1-O2-H8=105.1685 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 0.732181 0.027338 -0.000267 2 8 2.277061 0.091573 0.000178 3 1 0.486096 -0.492769 -0.911434 4 1 0.485710 -0.489245 0.912761 5 1 0.499914 1.077607 -0.002328 6 17 -1.567518 -0.009914 0.000060 7 1 2.566506 -0.823673 0.000158 ---------------------------------------------------------- Rotational constants (GHZ): 122.3351336 2.7481269 2.7365592 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 94.9008548150 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.069D-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) = -574.589465200 A.U. after 8 cycles Convg = 0.7800D-08 -V/T = 1.9995 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= 37522689 words. Actual scratch disk usage= 37056003 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 = 0.2083168084D-01 E2= -0.7266595664D-01 alpha-beta T2 = 0.1215446831D+00 E2= -0.4635435337D+00 beta-beta T2 = 0.2083168084D-01 E2= -0.7266595664D-01 ANorm= 0.1078521231D+01 E2 = -0.6088754470D+00 EUMP2 = -0.57519834064749D+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= 5.32D-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 0.000884285 -0.001614856 0.071932776 2 8 0.000034847 0.000010028 -0.000025302 3 1 0.000002014 0.000015772 0.000004965 4 1 -0.000007410 -0.000000801 0.000003241 5 1 -0.000000706 0.000004510 -0.000001322 6 17 -0.000903184 0.001584837 -0.071917384 7 1 -0.000009847 0.000000509 0.000003025 ------------------------------------------------------------------- Cartesian Forces: Max 0.071932776 RMS 0.022203768 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000022( 1) 3 H 1 0.000001( 2) 2 -0.000011( 8) 4 H 1 0.000004( 3) 2 -0.000009( 9) 3 0.000012( 14) 0 5 H 1 0.000004( 4) 2 0.000001( 10) 3 0.000003( 15) 0 X 1 0.000000( 5) 2 0.000061( 11) 3 0.000002( 16) 0 6 Cl 1 0.071941( 6) 6 0.000061( 12) 2 0.000034( 17) 0 7 H 2 -0.000004( 7) 1 0.000008( 13) 3 -0.000015( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.071940512 RMS 0.016956557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 Trust test= 1.21D+00 RLast= 4.68D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24471 hoc 0.00519 0.14933 hcoh1 -0.04145 0.00642 0.27488 hcoh2 0.03724 0.00271 -0.12315 0.28954 clcxo 8.44882 0.00715 0.01891 0.02002 5.41168 hoch 0.28000 -0.00305 0.01039 0.00725 0.16269 ch1 -0.00009 -0.00082 0.00075 0.00031 0.00087 ch2 -0.00011 -0.00075 0.00069 0.00027 0.00084 ch3 -0.00033 0.00053 0.00002 -0.00007 0.00037 ho -0.00014 0.00201 -0.00072 -0.00030 -0.00095 hco1 0.15654 -0.00204 -0.06512 0.05517 0.00801 hco2 -0.08825 -0.00187 -0.00758 -0.05705 -0.12708 hco3 -0.08128 0.00640 0.05872 -0.00314 0.14784 CO -0.00119 0.02232 -0.00945 -0.00256 -0.02204 CCl -0.00228 0.00149 -0.00605 -0.00299 0.00390 hoch ch1 ch2 ch3 ho hoch 0.01464 ch1 -0.00102 0.35848 ch2 -0.00066 0.00008 0.35854 ch3 0.00039 0.00008 0.00008 0.36142 ho 0.00028 0.00018 0.00017 0.00003 0.55692 hco1 -0.00297 -0.00298 -0.00294 -0.00264 0.00208 hco2 -0.00262 -0.00295 -0.00291 -0.00265 0.00206 hco3 0.00955 -0.00247 -0.00250 -0.00259 0.00154 CO 0.00166 0.00461 0.00444 0.00213 -0.00611 CCl 0.00292 -0.00482 -0.00484 -0.00421 0.00086 hco1 hco2 hco3 CO CCl hco1 0.33307 hco2 -0.01311 0.33352 hco3 -0.01886 -0.01901 0.34043 CO 0.07036 0.07011 0.05439 0.20126 CCl -0.04024 -0.04023 -0.03788 0.04439 0.07696 Eigenvalues --- 0.00803 0.11556 0.14003 0.15884 0.23631 Eigenvalues --- 0.29557 0.35843 0.35866 0.36109 0.37748 Eigenvalues --- 0.46126 0.55704 0.68939 20.110731000.00000 RFO step: Lambda=-1.72907375D-08. Quartic linear search produced a step of 0.33469. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.55805 0.00006 0.00004 0.00001 0.00005 1.55810 hoc 1.83554 0.00001 -0.00016 0.00018 0.00002 1.83556 hcoh1 2.12581 0.00001 0.00016 0.00001 0.00017 2.12598 hcoh2 -2.07874 0.00000 0.00014 0.00000 0.00014 -2.07860 clcxo 3.16352 0.00003 -0.00001 0.00000 -0.00001 3.16351 hoch -1.06086 -0.00001 -0.00154 -0.00059 -0.00213 -1.06299 ch1 2.03643 0.00000 0.00000 0.00000 0.00000 2.03643 ch2 2.03637 0.00000 0.00000 0.00001 0.00001 2.03638 ch3 2.03268 0.00000 0.00001 0.00001 0.00002 2.03269 ho 1.81399 0.00000 0.00001 -0.00001 -0.00001 1.81398 hco1 1.82188 -0.00001 -0.00004 0.00000 -0.00004 1.82184 hco2 1.82161 -0.00001 0.00000 0.00001 0.00002 1.82163 hco3 1.74689 0.00000 0.00010 -0.00004 0.00006 1.74695 CO 2.92192 -0.00002 0.00008 -0.00020 -0.00012 2.92181 CCl 4.34637 0.07194 0.00000 0.00000 0.00000 4.34637 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002130 0.001800 NO RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-2.124348D-08 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 1.546154( 1) 3 3 H 1 1.077632( 2) 2 104.384( 8) 4 4 H 1 1.077608( 3) 2 104.372( 9) 3 121.810( 14) 0 5 5 H 1 1.075655( 4) 2 100.093( 10) 3 -119.095( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.300000( 6) 6 89.272( 12) 2 181.256( 17) 0 8 7 H 2 0.959919( 7) 1 105.170( 13) 3 -60.905( 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 1.546154 3 1 1.043852 0.000000 -0.267699 4 1 -0.550232 -0.887097 -0.267475 5 1 -0.514954 0.925377 -0.188505 6 -1 -1.000000 0.000000 0.000000 7 17 -0.029209 0.050392 -2.299262 8 1 0.450510 -0.809560 1.797346 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.546154 0.000000 3 H 1.077632 2.092771 0.000000 4 H 1.077608 2.092593 1.824293 0.000000 5 H 1.075655 2.032374 1.814517 1.814536 0.000000 6 X 1.000000 1.841356 2.061309 1.029939 1.061662 7 Cl 2.300000 3.845857 2.298097 2.297501 2.335989 8 H 2.022078 0.959919 2.296052 2.295862 2.808155 6 7 8 6 X 0.000000 7 Cl 2.496314 0.000000 8 H 2.447411 4.213295 0.000000 Interatomic angles: O2-C1-H3=104.3837 O2-C1-H4=104.3717 H3-C1-H4=115.6543 O2-C1-H5=100.093 H3-C1-H5=114.8469 H4-C1-H5=114.8508 O2-C1-X6= 90. H3-C1-X6=165.6163 H4-C1-X6= 59.2958 H5-C1-X6= 61.3972 O2-C1-Cl7=178.5489 H3-C1-Cl7= 76.3475 H4-C1-Cl7= 76.3152 H5-C1-Cl7= 78.4561 X6-C1-Cl7= 89.2724 C1-O2-H8=105.1698 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 -0.732197 0.027357 0.000274 2 8 -2.277018 0.091553 -0.000194 3 1 -0.486071 -0.490669 0.912613 4 1 -0.485762 -0.491148 -0.911680 5 1 -0.499885 1.077626 0.000071 6 17 1.567500 -0.009923 -0.000062 7 1 -2.566461 -0.823688 -0.000037 ---------------------------------------------------------- Rotational constants (GHZ): 122.3349338 2.7481984 2.7366352 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 94.9020400629 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.069D-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) = -574.589466693 A.U. after 13 cycles Convg = 0.9759D-08 -V/T = 1.9995 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= 37522689 words. Actual scratch disk usage= 37056003 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 = 0.2083140889D-01 E2= -0.7266584781D-01 alpha-beta T2 = 0.1215430703D+00 E2= -0.4635422807D+00 beta-beta T2 = 0.2083140889D-01 E2= -0.7266584781D-01 ANorm= 0.1078520231D+01 E2 = -0.6088739763D+00 EUMP2 = -0.57519834066899D+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= 2.89D-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 0.000886129 -0.001593383 0.071923920 2 8 0.000018578 0.000011081 -0.000007045 3 1 -0.000000281 -0.000001334 -0.000000157 4 1 0.000000629 -0.000001160 -0.000001116 5 1 -0.000002184 0.000000766 0.000005356 6 17 -0.000901566 0.001583066 -0.071923527 7 1 -0.000001306 0.000000964 0.000002568 ------------------------------------------------------------------- Cartesian Forces: Max 0.071923920 RMS 0.022203268 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000004( 1) 3 H 1 0.000000( 2) 2 0.000000( 8) 4 H 1 0.000001( 3) 2 0.000002( 9) 3 -0.000002( 14) 0 5 H 1 0.000001( 4) 2 -0.000011( 10) 3 -0.000003( 15) 0 X 1 0.000000( 5) 2 0.000053( 11) 3 0.000002( 16) 0 6 Cl 1 0.071947( 6) 6 0.000053( 12) 2 0.000029( 17) 0 7 H 2 -0.000001( 7) 1 0.000005( 13) 3 -0.000001( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.071946594 RMS 0.016957986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 Trust test= 1.01D+00 RLast= 2.15D-03 DXMaxT set to 3.00D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 15.24381 hoc 0.00584 0.14903 hcoh1 -0.04316 0.00650 0.27468 hcoh2 0.03585 0.00263 -0.12317 0.28962 clcxo 8.44872 0.00771 0.01794 0.01921 5.41190 hoch 0.29738 -0.00100 0.01015 0.00646 0.17236 ch1 -0.00011 -0.00085 0.00072 0.00031 0.00083 ch2 -0.00020 -0.00079 0.00063 0.00024 0.00077 ch3 -0.00052 0.00058 -0.00008 -0.00012 0.00025 ho -0.00010 0.00218 -0.00076 -0.00030 -0.00095 hco1 0.15624 -0.00124 -0.06586 0.05491 0.00740 hco2 -0.08904 -0.00112 -0.00836 -0.05733 -0.12795 hco3 -0.08265 0.00733 0.05802 -0.00329 0.14678 CO -0.00016 0.02260 -0.00878 -0.00221 -0.02129 CCl -0.00218 0.00185 -0.00595 -0.00284 0.00382 hoch ch1 ch2 ch3 ho hoch 0.01384 ch1 -0.00105 0.35849 ch2 -0.00024 0.00010 0.35856 ch3 0.00078 0.00009 0.00008 0.36140 ho -0.00018 0.00017 0.00016 0.00002 0.55690 hco1 -0.00367 -0.00293 -0.00289 -0.00275 0.00185 hco2 -0.00283 -0.00290 -0.00288 -0.00277 0.00185 hco3 0.00600 -0.00255 -0.00260 -0.00281 0.00138 CO -0.00065 0.00457 0.00445 0.00220 -0.00618 CCl 0.00022 -0.00484 -0.00485 -0.00422 0.00083 hco1 hco2 hco3 CO CCl hco1 0.33277 hco2 -0.01339 0.33323 hco3 -0.02045 -0.02053 0.33801 CO 0.06914 0.06896 0.05475 0.20123 CCl -0.04032 -0.04024 -0.03768 0.04353 0.07696 Eigenvalues --- 0.00688 0.11615 0.13956 0.15799 0.23639 Eigenvalues --- 0.29545 0.35842 0.35863 0.36094 0.37468 Eigenvalues --- 0.46125 0.55702 0.68941 20.110701000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.11770. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.55810 0.00005 0.00001 0.00000 0.00000 1.55810 hoc 1.83556 0.00001 0.00000 0.00004 0.00004 1.83560 hcoh1 2.12598 0.00000 0.00002 -0.00001 0.00001 2.12599 hcoh2 -2.07860 0.00000 0.00002 -0.00002 0.00000 -2.07860 clcxo 3.16351 0.00003 0.00000 0.00001 0.00001 3.16352 hoch -1.06299 0.00000 -0.00025 -0.00002 -0.00027 -1.06325 ch1 2.03643 0.00000 0.00000 0.00000 0.00000 2.03643 ch2 2.03638 0.00000 0.00000 0.00000 0.00000 2.03639 ch3 2.03269 0.00000 0.00000 0.00000 0.00000 2.03270 ho 1.81398 0.00000 0.00000 0.00000 0.00000 1.81398 hco1 1.82184 0.00000 0.00000 0.00001 0.00000 1.82184 hco2 1.82163 0.00000 0.00000 0.00001 0.00001 1.82164 hco3 1.74695 -0.00001 0.00001 -0.00004 -0.00003 1.74692 CO 2.92181 0.00000 -0.00001 -0.00001 -0.00002 2.92178 CCl 4.34637 0.07195 0.00000 0.00000 0.00000 4.34637 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-7.799070D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 89.2724 -DE/DX = 0.0001 ! ! hoc 105.1698 -DE/DX = 0. ! ! hcoh1 121.8097 -DE/DX = 0. ! ! hcoh2 -119.0951 -DE/DX = 0. ! ! clcxo 181.2555 -DE/DX = 0. ! ! hoch -60.9046 -DE/DX = 0. ! ! ch1 1.0776 -DE/DX = 0. ! ! ch2 1.0776 -DE/DX = 0. ! ! ch3 1.0757 -DE/DX = 0. ! ! ho 0.9599 -DE/DX = 0. ! ! hco1 104.3837 -DE/DX = 0. ! ! hco2 104.3717 -DE/DX = 0. ! ! hco3 100.093 -DE/DX = 0. ! ! CO 1.5462 -DE/DX = 0. ! ! CCl 2.3 -DE/DX = 0.0719 ! ------------------------------------------------------------------------ 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 1.546154( 1) 3 3 H 1 1.077632( 2) 2 104.384( 8) 4 4 H 1 1.077608( 3) 2 104.372( 9) 3 121.810( 14) 0 5 5 H 1 1.075655( 4) 2 100.093( 10) 3 -119.095( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 2.300000( 6) 6 89.272( 12) 2 181.256( 17) 0 8 7 H 2 0.959919( 7) 1 105.170( 13) 3 -60.905( 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 1.546154 3 1 1.043852 0.000000 -0.267699 4 1 -0.550232 -0.887097 -0.267475 5 1 -0.514954 0.925377 -0.188505 6 -1 -1.000000 0.000000 0.000000 7 17 -0.029209 0.050392 -2.299262 8 1 0.450510 -0.809560 1.797346 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.546154 0.000000 3 H 1.077632 2.092771 0.000000 4 H 1.077608 2.092593 1.824293 0.000000 5 H 1.075655 2.032374 1.814517 1.814536 0.000000 6 X 1.000000 1.841356 2.061309 1.029939 1.061662 7 Cl 2.300000 3.845857 2.298097 2.297501 2.335989 8 H 2.022078 0.959919 2.296052 2.295862 2.808155 6 7 8 6 X 0.000000 7 Cl 2.496314 0.000000 8 H 2.447411 4.213295 0.000000 Interatomic angles: O2-C1-H3=104.3837 O2-C1-H4=104.3717 H3-C1-H4=115.6543 O2-C1-H5=100.093 H3-C1-H5=114.8469 H4-C1-H5=114.8508 O2-C1-X6= 90. H3-C1-X6=165.6163 H4-C1-X6= 59.2958 H5-C1-X6= 61.3972 O2-C1-Cl7=178.5489 H3-C1-Cl7= 76.3475 H4-C1-Cl7= 76.3152 H5-C1-Cl7= 78.4561 X6-C1-Cl7= 89.2724 C1-O2-H8=105.1698 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 -0.732197 0.027357 0.000274 2 8 -2.277018 0.091553 -0.000194 3 1 -0.486071 -0.490669 0.912613 4 1 -0.485762 -0.491148 -0.911680 5 1 -0.499885 1.077626 0.000071 6 17 1.567500 -0.009923 -0.000062 7 1 -2.566461 -0.823688 -0.000037 ---------------------------------------------------------- Rotational constants (GHZ): 122.3349338 2.7481984 2.7366352 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 94.9020400629 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.51088 -20.36932 -11.09414 -10.23952 -7.70655 Alpha occ. eigenvalues -- -7.70592 -7.70592 -1.14819 -0.80436 -0.71382 Alpha occ. eigenvalues -- -0.49433 -0.44432 -0.39654 -0.34293 -0.28570 Alpha occ. eigenvalues -- -0.16981 -0.16837 -0.15213 Alpha virt. eigenvalues -- 0.20129 0.24240 0.24328 0.24735 0.29234 Alpha virt. eigenvalues -- 0.30363 0.30540 0.39641 0.40351 0.43590 Alpha virt. eigenvalues -- 0.43836 0.46035 0.46572 0.47102 0.48580 Alpha virt. eigenvalues -- 0.55472 0.60324 0.69714 0.72071 0.79003 Alpha virt. eigenvalues -- 0.83903 0.84084 0.88203 0.98495 0.98890 Alpha virt. eigenvalues -- 1.01616 1.09363 1.21565 1.34144 1.37933 Alpha virt. eigenvalues -- 1.43344 1.45270 1.45345 1.45598 1.46981 Alpha virt. eigenvalues -- 1.51011 1.60017 1.65766 1.71908 1.80250 Alpha virt. eigenvalues -- 1.85787 1.86116 1.94840 1.96031 2.03912 Alpha virt. eigenvalues -- 2.10712 2.21482 2.29136 2.51364 2.51536 Alpha virt. eigenvalues -- 2.56569 2.62102 2.88766 2.88787 2.92182 Alpha virt. eigenvalues -- 2.93190 2.99088 3.04012 3.09577 3.10136 Alpha virt. eigenvalues -- 3.22183 3.38067 3.51461 3.56221 3.72448 Alpha virt. eigenvalues -- 3.75200 4.33727 4.38460 4.46060 4.54018 Alpha virt. eigenvalues -- 5.74608 6.01623 6.29606 10.67339 25.25211 Alpha virt. eigenvalues -- 26.97507 26.97545 27.28548 51.78359 219.53060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.976494 -0.041284 0.484017 0.484174 0.484946 -0.103868 2 O -0.041284 8.519353 -0.078076 -0.078151 -0.091350 0.082717 3 H 0.484017 -0.078076 0.604414 -0.023382 -0.012476 -0.108332 4 H 0.484174 -0.078151 -0.023382 0.604399 -0.012441 -0.108494 5 H 0.484946 -0.091350 -0.012476 -0.012441 0.565588 -0.100416 6 Cl -0.103868 0.082717 -0.108332 -0.108494 -0.100416 18.140396 7 H -0.002556 0.243905 -0.004955 -0.004947 0.011809 -0.002268 7 1 C -0.002556 2 O 0.243905 3 H -0.004955 4 H -0.004947 5 H 0.011809 6 Cl -0.002268 7 H 0.552214 Total atomic charges: 1 1 C -0.281924 2 O -0.557113 3 H 0.138790 4 H 0.138843 5 H 0.154339 6 Cl -0.799734 7 H 0.206799 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.150048 2 O -0.350314 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.799734 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 432.9862 Charge= -1.0000 electrons Dipole moment (Debye): X= -4.1392 Y= -1.5375 Z= 0.0012 Tot= 4.4155 Quadrupole moment (Debye-Ang): XX= -53.5470 YY= -28.5774 ZZ= -30.3462 XY= 4.7762 XZ= -0.0016 YZ= 0.0002 Octapole moment (Debye-Ang**2): XXX= -15.3165 YYY= -0.5757 ZZZ= 0.0017 XYY= -9.2417 XXY= -12.6048 XXZ= 0.0042 XZZ= -4.7988 YZZ= -1.0062 YYZ= -0.0005 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -614.8146 YYYY= -44.7020 ZZZZ= -44.7828 XXXY= 36.0624 XXXZ= -0.0070 YYYX= 5.0064 YYYZ= 0.0004 ZZZX= -0.0002 ZZZY= -0.0004 XXYY= -89.0087 XXZZ= -99.9188 YYZZ= -15.2108 XXYZ= 0.0003 YYXZ= 0.0006 ZZXY= 1.2766 N-N= 9.490204006294D+01 E-N=-1.564930509231D+03 KE= 5.748529556846D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\04-Mar-1 998\1\\# MP2(FULL)/6-311+G** OPT=(Z-MATRIX) OPTCYC=100\\MP2(full)/6-31 1+G**, SN2(MeCl by hydroxide)\\-1,1\C\O,1,CO\H,1,ch1,2,hco1\H,1,ch2,2, hco2,3,hcoh1,0\H,1,ch3,2,hco3,3,hcoh2,0\X,1,1.,2,90.,3,180.,0\Cl,1,CCl ,6,clcx,2,clcxo,0\H,2,ho,1,hoc,3,hoch,0\\clcx=89.27235986\hoc=105.1698 2047\hcoh1=121.80974524\hcoh2=-119.09507977\clcxo=181.25552471\hoch=-6 0.90459564\ch1=1.07763164\ch2=1.07760777\ch3=1.07565539\ho=0.95991915\ hco1=104.38368283\hco2=104.37170172\hco3=100.09302378\CO=1.54615399\CC l=2.3\\Version=SGI-G94RevC.3\HF=-574.5894667\MP2=-575.1983407\RMSD=9.7 59e-09\RMSF=2.220e-02\Dipole=0.317227,-0.5685065,1.5801154\PG=C01 [X(C 1H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 51 minutes 28.0 seconds. File lengths (MBytes): RWF= 297 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94