Entering Gaussian System, Link 0=g94 Input=path1_50_res.com Output=path1_50_res.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-7836.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 7838. 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 26-Feb-1998 *************************************** %chk=/itchy-tmp/path1_50 %mem=16000000 %rwf=/itchy-tmp/path1_50 %d2e=/itchy-tmp/path1_50 %int=/itchy-tmp/path1_50 Default route: MaxDisk=1800000000 ------------------------------------------------------- # MP2(full)/6-311+G** opt=(z-matrix,restart) optcyc=100 ------------------------------------------------------- 1/6=100,10=7,35=1/3(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; GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Restoring state from the checkpoint file "/itchy-tmp/path1_50.chk". Title: MP2(full)/6-311+G**, SN2(MeCl by hydroxide) Route: # MP2(FULL)/6-311+G** OPT=Z-MATRIX Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a local minimum. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 10 12 13 15 16 14 17 18 19 21 24 25 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60905 hox -0.03209 0.00390 hcclh1 -0.03212 0.00417 0.25646 hcclh2 0.04198 -0.00107 -0.10682 0.25483 ocxcl -0.00088 0.02367 0.03093 0.01195 0.55147 hoxc 0.01099 0.00061 0.00085 0.00154 0.02550 ccl 0.00250 0.00433 -0.00037 0.00010 -0.01248 ch1 -0.00041 -0.00078 0.00006 -0.00002 0.00228 ch2 -0.00044 -0.00101 0.00007 -0.00001 0.00233 ch3 -0.00045 -0.00072 0.00006 0.00001 0.00258 ho -0.00179 0.00005 0.00014 -0.00029 0.01064 hccl1 0.15749 -0.01481 -0.06491 0.06582 0.00956 hccl2 -0.08474 -0.00785 -0.00408 -0.06497 -0.13641 hccl3 -0.07615 0.00332 0.06542 -0.00450 0.14082 CO 0.00000 0.00001 0.00001 0.00002 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.00144 ccl 0.00013 0.26825 ch1 -0.00003 -0.00246 0.40173 ch2 0.00002 -0.00230 0.00291 0.40163 ch3 -0.00002 -0.00213 0.00288 0.00283 0.40155 ho 0.00054 -0.01137 0.00194 0.00182 0.00171 hccl1 0.00253 0.00789 -0.00285 -0.00286 -0.00289 hccl2 -0.00924 0.00854 -0.00253 -0.00253 -0.00254 hccl3 0.00450 0.00379 -0.00224 -0.00226 -0.00229 CO 0.00000 0.00040 -0.00036 -0.00036 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.49107 hccl1 -0.00568 0.40450 hccl2 -0.00774 0.04501 0.40780 hccl3 -0.00195 0.04294 0.04375 0.40486 CO 0.00002 0.00013 0.00014 0.00010 0.00296 Maximum step size ( 0.050) exceeded in linear search. -- Step size scaled by 0.806 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of 0.99996. Steepest descent instead of Quadratic search. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.57871 0.00001 0.00183 0.00000 0.00183 1.58055 hox 0.15458 0.00004 0.01790 0.00001 0.01791 0.17250 hcclh1 2.09285 0.00004 -0.00024 0.00003 -0.00022 2.09264 hcclh2 -2.09487 0.00009 -0.00019 0.00005 -0.00014 -2.09501 ocxcl 3.14404 0.00001 0.00138 0.00000 0.00138 3.14542 hoxc 0.94199 -0.00001 -0.04850 0.00000 -0.04850 0.89349 ccl 3.37022 0.00055 -0.00054 0.00034 -0.00020 3.37002 ch1 2.05338 -0.00009 0.00003 -0.00005 -0.00002 2.05336 ch2 2.05351 -0.00009 0.00005 -0.00005 0.00000 2.05351 ch3 2.05343 -0.00009 0.00004 -0.00005 -0.00001 2.05342 ho 1.82289 -0.00012 0.00000 -0.00005 -0.00005 1.82284 hccl1 1.90673 -0.00022 0.00012 -0.00011 0.00001 1.90675 hccl2 1.90485 -0.00028 -0.00004 -0.00014 -0.00018 1.90467 hccl3 1.90615 -0.00037 0.00030 -0.00021 0.00010 1.90624 CO 9.44863 -0.00182 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.048503 0.001800 NO RMS Displacement 0.013364 0.001200 NO Predicted change in Energy=-1.819672D-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 Cl 1 1.783339( 1) 3 3 H 1 1.086593( 2) 2 109.249( 9) 4 4 H 1 1.086670( 3) 2 109.129( 10) 3 119.899( 16) 0 5 5 H 1 1.086622( 4) 2 109.220( 11) 3 -120.035( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 5.000000( 6) 6 90.559( 13) 2 180.219( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964605( 8) 8 9.883( 15) 1 51.193( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.783339 3 1 1.025849 0.000000 -0.358213 4 1 -0.511769 -0.890019 -0.356103 5 1 -0.513574 0.888276 -0.357707 6 -1 -1.000000 0.000000 0.000000 7 8 0.048755 0.019148 -4.999726 8 -1 -0.951198 0.019185 -5.009477 9 1 -0.902501 -0.110234 -4.905731 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.783339 0.000000 3 H 1.086593 2.374577 0.000000 4 H 1.086670 2.373026 1.776629 0.000000 5 H 1.086622 2.374209 1.777318 1.778297 0.000000 6 X 1.000000 2.044578 2.057276 1.075785 1.074057 7 O 5.000000 6.783267 4.743281 4.764872 4.756042 8 X 5.099020 6.859117 5.054041 4.761684 4.752451 9 H 4.989274 6.750579 4.940709 4.632478 4.672559 6 7 8 9 6 X 0.000000 7 O 5.108572 0.000000 8 X 5.009751 1.000000 0.000000 9 H 4.907938 0.964605 0.172869 0.000000 Interatomic angles: Cl2-C1-H3=109.2485 Cl2-C1-H4=109.1293 H3-C1-H4=109.6694 Cl2-C1-H5=109.2197 H3-C1-H5=109.7361 H4-C1-H5=109.8201 Cl2-C1-X6= 90. H3-C1-X6=160.7515 H4-C1-X6= 61.9039 H5-C1-X6= 61.7946 Cl2-C1-O7=179.3998 H3-C1-O7= 70.1929 H4-C1-O7= 71.3398 H5-C1-O7= 70.871 X6-C1-O7= 90.5587 C1-O7-X8= 90. C1-O7-H9= 83.8249 X8-O7-H9= 9.8834 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 0.447501 0.010682 -0.002285 2 17 2.230778 -0.003890 0.001060 3 1 0.097865 1.030194 -0.140245 4 1 0.087820 -0.612676 -0.816475 5 1 0.084840 -0.376445 0.946059 6 8 -4.551656 0.102412 0.000787 7 1 -4.465508 -0.858338 0.000052 ---------------------------------------------------------- Rotational constants (GHZ): 124.5384838 0.9554565 0.9538869 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 76.3475226778 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.183D-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) = -574.546101297 A.U. after 10 cycles Convg = 0.6677D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10090081D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34516736 words. Actual scratch disk usage= 34085013 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 = 0.2222073041D-01 E2= -0.7337148168D-01 alpha-beta T2 = 0.1301981985D+00 E2= -0.4713629684D+00 beta-beta T2 = 0.2222073041D-01 E2= -0.7337148168D-01 ANorm= 0.1083807944D+01 E2 = -0.6181059318D+00 EUMP2 = -0.57516420722900D+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= 5.40D-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 0.000038311 -0.000174260 -0.002880372 2 17 -0.000028023 0.000052068 0.000593561 3 1 -0.000046403 0.000075767 0.000120790 4 1 -0.000004050 0.000049558 0.000146593 5 1 0.000053736 0.000003051 0.000198182 6 8 -0.000093177 -0.000016396 0.001808943 7 1 0.000079606 0.000010212 0.000012303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880372 RMS 0.000757836 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000594( 1) 3 H 1 -0.000084( 2) 2 -0.000203( 9) 4 H 1 -0.000087( 3) 2 -0.000257( 10) 3 0.000055( 16) 0 5 H 1 -0.000088( 4) 2 -0.000368( 11) 3 0.000093( 17) 0 X 1 0.000000( 5) 2 0.000003( 12) 3 -0.000001( 18) 0 6 O 1 -0.001821( 6) 6 0.000003( 13) 2 0.000003( 19) 0 X 7 0.000000( 7) 1 -0.000036( 14) 6 -0.000001( 20) 0 7 H 7 -0.000079( 8) 8 0.000024( 15) 1 -0.000005( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001821302 RMS 0.000433916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 13 15 16 17 18 19 21 25 26 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60904 hox -0.03214 0.00386 hcclh1 -0.03212 0.00417 0.25646 hcclh2 0.04198 -0.00112 -0.10682 0.25483 ocxcl -0.00087 0.02388 0.03093 0.01194 0.55147 hoxc 0.01115 0.00061 0.00084 0.00160 0.02535 ccl 0.00248 0.00394 -0.00037 0.00011 -0.01248 ch1 -0.00041 -0.00070 0.00006 -0.00002 0.00228 ch2 -0.00043 -0.00093 0.00007 -0.00001 0.00233 ch3 -0.00044 -0.00064 0.00006 0.00001 0.00258 ho -0.00179 0.00005 0.00014 -0.00029 0.01063 hccl1 0.15752 -0.01431 -0.06491 0.06582 0.00955 hccl2 -0.08470 -0.00733 -0.00408 -0.06497 -0.13641 hccl3 -0.07611 0.00394 0.06542 -0.00451 0.14082 CO 0.00000 0.00001 0.00001 0.00002 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.00146 ccl 0.00046 0.26827 ch1 -0.00009 -0.00247 0.40173 ch2 -0.00006 -0.00230 0.00292 0.40163 ch3 -0.00009 -0.00213 0.00288 0.00283 0.40155 ho 0.00056 -0.01137 0.00194 0.00182 0.00171 hccl1 0.00209 0.00787 -0.00284 -0.00286 -0.00289 hccl2 -0.00978 0.00853 -0.00253 -0.00253 -0.00254 hccl3 0.00386 0.00377 -0.00224 -0.00226 -0.00229 CO 0.00000 0.00040 -0.00036 -0.00036 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.49107 hccl1 -0.00568 0.40451 hccl2 -0.00774 0.04502 0.40781 hccl3 -0.00195 0.04295 0.04376 0.40488 CO 0.00002 0.00013 0.00014 0.00010 0.00296 Maximum step size ( 0.050) exceeded in linear search. -- Step size scaled by 0.988 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of 0.99996. Steepest descent instead of Quadratic search. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.58055 0.00000 0.00183 0.00000 0.00183 1.58238 hox 0.17250 0.00002 0.01791 0.00000 0.01792 0.19041 hcclh1 2.09264 0.00005 -0.00022 0.00004 -0.00018 2.09246 hcclh2 -2.09501 0.00009 -0.00014 0.00005 -0.00009 -2.09510 ocxcl 3.14542 0.00000 0.00138 0.00000 0.00138 3.14680 hoxc 0.89349 0.00000 -0.04850 0.00000 -0.04850 0.84499 ccl 3.37002 0.00059 -0.00020 0.00032 0.00012 3.37014 ch1 2.05336 -0.00008 -0.00002 -0.00004 -0.00005 2.05331 ch2 2.05351 -0.00009 0.00000 -0.00004 -0.00004 2.05347 ch3 2.05342 -0.00009 -0.00001 -0.00004 -0.00006 2.05336 ho 1.82284 -0.00008 -0.00005 -0.00002 -0.00007 1.82277 hccl1 1.90675 -0.00020 0.00001 -0.00009 -0.00008 1.90667 hccl2 1.90467 -0.00026 -0.00018 -0.00012 -0.00030 1.90437 hccl3 1.90624 -0.00037 0.00010 -0.00018 -0.00009 1.90616 CO 9.44863 -0.00182 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.048501 0.001800 NO RMS Displacement 0.013363 0.001200 NO Predicted change in Energy=-2.450499D-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 Cl 1 1.783402( 1) 3 3 H 1 1.086564( 2) 2 109.244( 9) 4 4 H 1 1.086648( 3) 2 109.112( 10) 3 119.889( 16) 0 5 5 H 1 1.086592( 4) 2 109.215( 11) 3 -120.040( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 5.000000( 6) 6 90.664( 13) 2 180.299( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964566( 8) 8 10.910( 15) 1 48.414( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.783402 3 1 1.025851 0.000000 -0.358121 4 1 -0.511651 -0.890187 -0.355788 5 1 -0.513653 0.888234 -0.357608 6 -1 -1.000000 0.000000 0.000000 7 8 0.057915 0.026048 -4.999597 8 -1 -0.942018 0.026109 -5.011180 9 1 -0.890557 -0.111071 -4.890117 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.783402 0.000000 3 H 1.086564 2.374551 0.000000 4 H 1.086648 2.372837 1.776613 0.000000 5 H 1.086592 2.374179 1.777367 1.778423 0.000000 6 X 1.000000 2.044633 2.057261 1.075873 1.073954 7 O 5.000000 6.783296 4.741401 4.767479 4.755850 8 X 5.099020 6.859623 5.052143 4.764188 4.752103 9 H 4.971788 6.733595 4.921783 4.616355 4.656641 6 7 8 9 6 X 0.000000 7 O 5.110365 0.000000 8 X 5.011583 1.000000 0.000000 9 H 4.892603 0.964566 0.190059 0.000000 Interatomic angles: Cl2-C1-H3=109.2439 Cl2-C1-H4=109.1121 H3-C1-H4=109.6717 Cl2-C1-H5=109.2147 H3-C1-H5=109.745 H4-C1-H5=109.8355 Cl2-C1-X6= 90. H3-C1-X6=160.7561 H4-C1-X6= 61.9104 H5-C1-X6= 61.789 Cl2-C1-O7=179.2723 H3-C1-O7= 70.0927 H4-C1-O7= 71.4779 H5-C1-O7= 70.8607 X6-C1-O7= 90.6637 C1-O7-X8= 90. C1-O7-H9= 82.7833 X8-O7-H9= 10.9099 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 0.446950 0.008752 -0.003244 2 17 2.230308 -0.002936 0.001479 3 1 0.095879 1.026537 -0.149818 4 1 0.089165 -0.621754 -0.812723 5 1 0.084324 -0.371241 0.947961 6 8 -4.552168 0.102542 0.001078 7 1 -4.448969 -0.856487 0.000279 ---------------------------------------------------------- Rotational constants (GHZ): 124.6319800 0.9557284 0.9541647 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 76.3538588974 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.184D-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) = -574.546096202 A.U. after 10 cycles Convg = 0.3673D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10416808D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34516736 words. Actual scratch disk usage= 34085013 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 = 0.2222209721D-01 E2= -0.7337267211D-01 alpha-beta T2 = 0.1302030191D+00 E2= -0.4713662871D+00 beta-beta T2 = 0.2222209721D-01 E2= -0.7337267211D-01 ANorm= 0.1083811429D+01 E2 = -0.6181116314D+00 EUMP2 = -0.57516420783295D+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= 2.74D-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 0.000051468 -0.000193811 -0.002800362 2 17 -0.000028664 0.000057808 0.000578988 3 1 -0.000034754 0.000085695 0.000100975 4 1 -0.000016452 0.000047790 0.000120303 5 1 0.000048745 0.000012012 0.000178738 6 8 -0.000047831 -0.000012755 0.001820046 7 1 0.000027488 0.000003261 0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002800362 RMS 0.000743469 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000579( 1) 3 H 1 -0.000066( 2) 2 -0.000172( 9) 4 H 1 -0.000071( 3) 2 -0.000211( 10) 3 0.000074( 16) 0 5 H 1 -0.000072( 4) 2 -0.000337( 11) 3 0.000093( 17) 0 X 1 0.000000( 5) 2 -0.000001( 12) 3 -0.000001( 18) 0 6 O 1 -0.001821( 6) 6 -0.000001( 13) 2 -0.000001( 19) 0 X 7 0.000000( 7) 1 -0.000008( 14) 6 -0.000001( 20) 0 7 H 7 -0.000027( 8) 8 0.000006( 15) 1 -0.000001( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001821497 RMS 0.000429316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 13 15 16 17 18 19 21 26 27 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60903 hox -0.03220 0.00385 hcclh1 -0.03212 0.00417 0.25646 hcclh2 0.04198 -0.00116 -0.10682 0.25483 ocxcl -0.00086 0.02407 0.03093 0.01194 0.55146 hoxc 0.01128 0.00059 0.00085 0.00166 0.02519 ccl 0.00245 0.00360 -0.00036 0.00011 -0.01248 ch1 -0.00040 -0.00064 0.00006 -0.00002 0.00228 ch2 -0.00043 -0.00086 0.00007 -0.00001 0.00233 ch3 -0.00044 -0.00057 0.00006 0.00001 0.00258 ho -0.00179 0.00005 0.00014 -0.00029 0.01063 hccl1 0.15755 -0.01387 -0.06492 0.06582 0.00955 hccl2 -0.08467 -0.00686 -0.00409 -0.06497 -0.13641 hccl3 -0.07607 0.00451 0.06541 -0.00451 0.14082 CO 0.00000 0.00001 0.00001 0.00002 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.00148 ccl 0.00076 0.26827 ch1 -0.00015 -0.00247 0.40173 ch2 -0.00013 -0.00230 0.00292 0.40163 ch3 -0.00015 -0.00213 0.00288 0.00283 0.40155 ho 0.00057 -0.01137 0.00194 0.00182 0.00171 hccl1 0.00169 0.00787 -0.00284 -0.00286 -0.00289 hccl2 -0.01025 0.00853 -0.00253 -0.00253 -0.00254 hccl3 0.00326 0.00377 -0.00224 -0.00226 -0.00229 CO 0.00000 0.00040 -0.00036 -0.00036 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.49107 hccl1 -0.00569 0.40451 hccl2 -0.00774 0.04501 0.40780 hccl3 -0.00195 0.04296 0.04376 0.40488 CO 0.00002 0.00013 0.00014 0.00010 0.00296 Eigenvalues --- 0.00009 0.00080 0.12848 0.21126 0.25267 Eigenvalues --- 0.26791 0.37725 0.39875 0.39877 0.40670 Eigenvalues --- 0.48304 0.50311 0.68514 0.744601000.00000 RFO step: Lambda=-2.53714647D-06. Quartic linear search produced a step of 0.50731. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.58238 0.00000 0.00093 -0.00078 0.00015 1.58253 hox 0.19041 0.00001 0.00909 -0.02706 -0.01797 0.17245 hcclh1 2.09246 0.00007 -0.00009 0.00096 0.00087 2.09332 hcclh2 -2.09510 0.00009 -0.00004 0.00087 0.00083 -2.09427 ocxcl 3.14680 0.00000 0.00070 0.00327 0.00397 3.15077 hoxc 0.84499 0.00000 -0.02460 -0.04135 -0.06596 0.77903 ccl 3.37014 0.00058 0.00006 0.00283 0.00289 3.37303 ch1 2.05331 -0.00007 -0.00003 -0.00022 -0.00024 2.05306 ch2 2.05347 -0.00007 -0.00002 -0.00025 -0.00027 2.05320 ch3 2.05336 -0.00007 -0.00003 -0.00024 -0.00026 2.05310 ho 1.82277 -0.00003 -0.00004 0.00002 -0.00002 1.82274 hccl1 1.90667 -0.00017 -0.00004 -0.00073 -0.00077 1.90589 hccl2 1.90437 -0.00021 -0.00015 -0.00070 -0.00085 1.90351 hccl3 1.90616 -0.00034 -0.00004 -0.00146 -0.00151 1.90465 CO 9.44863 -0.00182 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.065959 0.001800 NO RMS Displacement 0.017706 0.001200 NO Predicted change in Energy=-1.329388D-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 Cl 1 1.784932( 1) 3 3 H 1 1.086434( 2) 2 109.200( 9) 4 4 H 1 1.086508( 3) 2 109.063( 10) 3 119.938( 16) 0 5 5 H 1 1.086453( 4) 2 109.128( 11) 3 -119.993( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 5.000000( 6) 6 90.672( 13) 2 180.526( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964555( 8) 8 9.880( 15) 1 44.635( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.784932 3 1 1.026005 0.000000 -0.357285 4 1 -0.512506 -0.889891 -0.354868 5 1 -0.513120 0.889012 -0.356014 6 -1 -1.000000 0.000000 0.000000 7 8 0.058676 0.045902 -4.999445 8 -1 -0.941255 0.046010 -5.011180 9 1 -0.892889 -0.071358 -4.893900 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.784932 0.000000 3 H 1.086434 2.375244 0.000000 4 H 1.086508 2.373461 1.777337 0.000000 5 H 1.086453 2.374297 1.777428 1.778903 0.000000 6 X 1.000000 2.045968 2.057268 1.074936 1.074309 7 O 5.000000 6.784786 4.742097 4.772216 4.753866 8 X 5.099020 6.861138 5.052817 4.768750 4.750213 9 H 4.975199 6.738631 4.926269 4.627904 4.653918 6 7 8 9 6 X 0.000000 7 O 5.110514 0.000000 8 X 5.011735 1.000000 0.000000 9 H 4.895592 0.964555 0.172826 0.000000 Interatomic angles: Cl2-C1-H3=109.1996 Cl2-C1-H4=109.0634 H3-C1-H4=109.7583 Cl2-C1-H5=109.1283 H3-C1-H5=109.7707 H4-C1-H5=109.9006 Cl2-C1-X6= 90. H3-C1-X6=160.8004 H4-C1-X6= 61.8553 H5-C1-X6= 61.817 Cl2-C1-O7=179.1463 H3-C1-O7= 70.1288 H4-C1-O7= 71.7283 H5-C1-O7= 70.7544 X6-C1-O7= 90.6724 C1-O7-X8= 90. C1-O7-H9= 82.9864 X8-O7-H9= 9.8804 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 0.446217 0.008236 -0.007238 2 17 2.231085 -0.002739 0.003129 3 1 0.095928 1.028866 -0.133535 4 1 0.092341 -0.606079 -0.830578 5 1 0.082259 -0.391242 0.935276 6 8 -4.552881 0.102777 0.002184 7 1 -4.453228 -0.856617 0.001610 ---------------------------------------------------------- Rotational constants (GHZ): 124.5329422 0.9552650 0.9537030 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 76.3218402468 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.187D-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) = -574.546130377 A.U. after 10 cycles Convg = 0.6547D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10670437D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34516736 words. Actual scratch disk usage= 34085013 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 = 0.2222060775D-01 E2= -0.7336343629D-01 alpha-beta T2 = 0.1302125355D+00 E2= -0.4713520728D+00 beta-beta T2 = 0.2222060775D-01 E2= -0.7336343629D-01 ANorm= 0.1083814445D+01 E2 = -0.6180789454D+00 EUMP2 = -0.57516420932267D+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= 3.25D-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 0.000035241 -0.000073719 -0.001989593 2 17 -0.000008098 0.000021566 0.000045823 3 1 0.000002129 0.000033494 0.000032423 4 1 -0.000013728 0.000014459 0.000032652 5 1 0.000004535 0.000022133 0.000055405 6 8 -0.000039481 -0.000019504 0.001818441 7 1 0.000019401 0.000001571 0.000004850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989593 RMS 0.000588949 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000046( 1) 3 H 1 -0.000009( 2) 2 -0.000064( 9) 4 H 1 -0.000016( 3) 2 -0.000060( 10) 3 0.000037( 16) 0 5 H 1 -0.000002( 4) 2 -0.000119( 11) 3 0.000029( 17) 0 X 1 0.000000( 5) 2 0.000000( 12) 3 -0.000001( 18) 0 6 O 1 -0.001823( 6) 6 0.000000( 13) 2 -0.000013( 19) 0 X 7 0.000000( 7) 1 -0.000013( 14) 6 -0.000001( 20) 0 7 H 7 -0.000019( 8) 8 0.000010( 15) 1 -0.000001( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001823488 RMS 0.000399544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 16 17 19 21 22 23 24 25 26 27 28 Trust test= 1.12D+00 RLast= 6.86D-02 DXMaxT set to 7.07D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60903 hox -0.03219 0.00383 hcclh1 -0.03212 0.00417 0.25646 hcclh2 0.04197 -0.00116 -0.10683 0.25483 ocxcl -0.00086 0.02407 0.03091 0.01193 0.55149 hoxc 0.01133 0.00070 0.00125 0.00200 0.02492 ccl 0.00244 0.00356 -0.00038 0.00010 -0.01250 ch1 -0.00040 -0.00063 0.00006 -0.00002 0.00228 ch2 -0.00042 -0.00085 0.00007 -0.00001 0.00234 ch3 -0.00044 -0.00057 0.00006 0.00001 0.00258 ho -0.00179 0.00005 0.00014 -0.00029 0.01064 hccl1 0.15758 -0.01381 -0.06491 0.06583 0.00960 hccl2 -0.08465 -0.00681 -0.00408 -0.06496 -0.13637 hccl3 -0.07603 0.00457 0.06543 -0.00449 0.14089 CO 0.00000 0.00001 0.00001 0.00002 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.00153 ccl 0.00150 0.26823 ch1 -0.00029 -0.00246 0.40173 ch2 -0.00035 -0.00230 0.00291 0.40163 ch3 -0.00022 -0.00213 0.00288 0.00283 0.40155 ho 0.00037 -0.01136 0.00194 0.00182 0.00171 hccl1 0.00066 0.00790 -0.00285 -0.00286 -0.00289 hccl2 -0.01126 0.00856 -0.00254 -0.00254 -0.00255 hccl3 0.00154 0.00382 -0.00225 -0.00226 -0.00230 CO -0.00001 0.00040 -0.00036 -0.00036 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.49107 hccl1 -0.00569 0.40450 hccl2 -0.00774 0.04500 0.40778 hccl3 -0.00195 0.04293 0.04373 0.40483 CO 0.00002 0.00013 0.00014 0.00010 0.00296 Eigenvalues --- 0.00010 0.00080 0.12847 0.21126 0.25266 Eigenvalues --- 0.26788 0.37725 0.39876 0.39877 0.40669 Eigenvalues --- 0.48302 0.50310 0.68514 0.744601000.00000 RFO step: Lambda=-2.13238377D-07. Quartic linear search produced a step of 0.14614. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.58253 0.00000 0.00002 0.00114 0.00116 1.58369 hox 0.17245 0.00001 -0.00263 0.01328 0.01065 0.18310 hcclh1 2.09332 0.00004 0.00013 0.00026 0.00038 2.09370 hcclh2 -2.09427 0.00003 0.00012 0.00022 0.00034 -2.09393 ocxcl 3.15077 -0.00001 0.00058 0.00058 0.00116 3.15193 hoxc 0.77903 0.00000 -0.00964 -0.02545 -0.03509 0.74394 ccl 3.37303 0.00005 0.00042 -0.00013 0.00029 3.37333 ch1 2.05306 -0.00001 -0.00004 0.00000 -0.00004 2.05302 ch2 2.05320 -0.00002 -0.00004 -0.00002 -0.00006 2.05314 ch3 2.05310 0.00000 -0.00004 0.00002 -0.00002 2.05308 ho 1.82274 -0.00002 0.00000 -0.00003 -0.00003 1.82271 hccl1 1.90589 -0.00006 -0.00011 -0.00004 -0.00015 1.90574 hccl2 1.90351 -0.00006 -0.00012 -0.00007 -0.00019 1.90332 hccl3 1.90465 -0.00012 -0.00022 -0.00028 -0.00050 1.90415 CO 9.44863 -0.00182 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.035088 0.001800 NO RMS Displacement 0.009480 0.001200 NO Predicted change in Energy=-1.309880D-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 Cl 1 1.785087( 1) 3 3 H 1 1.086414( 2) 2 109.191( 9) 4 4 H 1 1.086477( 3) 2 109.052( 10) 3 119.960( 16) 0 5 5 H 1 1.086443( 4) 2 109.099( 11) 3 -119.973( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 5.000000( 6) 6 90.739( 13) 2 180.593( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964537( 8) 8 10.491( 15) 1 42.625( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.785087 3 1 1.026040 0.000000 -0.357124 4 1 -0.512866 -0.889728 -0.354661 5 1 -0.512903 0.889333 -0.355495 6 -1 -1.000000 0.000000 0.000000 7 8 0.064487 0.051704 -4.999317 8 -1 -0.935429 0.051838 -5.012214 9 1 -0.885515 -0.068427 -4.883575 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.785087 0.000000 3 H 1.086414 2.375253 0.000000 4 H 1.086477 2.373430 1.777598 0.000000 5 H 1.086443 2.374041 1.777431 1.779061 0.000000 6 X 1.000000 2.046103 2.057274 1.074570 1.074501 7 O 5.000000 6.784907 4.741014 4.774145 4.753955 8 X 5.099020 6.861561 5.051723 4.770525 4.750259 9 H 4.963681 6.727546 4.914009 4.617843 4.643238 6 7 8 9 6 X 0.000000 7 O 5.111651 0.000000 8 X 5.012897 1.000000 0.000000 9 H 4.885396 0.964537 0.183038 0.000000 Interatomic angles: Cl2-C1-H3=109.191 Cl2-C1-H4=109.0523 H3-C1-H4=109.7861 Cl2-C1-H5=109.0995 H3-C1-H5=109.7733 H4-C1-H5=109.9181 Cl2-C1-X6= 90. H3-C1-X6=160.809 H4-C1-X6= 61.8329 H5-C1-X6= 61.8297 Cl2-C1-O7=179.0528 H3-C1-O7= 70.0711 H4-C1-O7= 71.8304 H5-C1-O7= 70.7591 X6-C1-O7= 90.739 C1-O7-X8= 90. C1-O7-H9= 82.3008 X8-O7-H9= 10.4907 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 0.445787 0.006975 -0.008173 2 17 2.230813 -0.002113 0.003503 3 1 0.094694 1.026837 -0.138212 4 1 0.093341 -0.610857 -0.829451 5 1 0.082088 -0.389402 0.935737 6 8 -4.553282 0.102848 0.002402 7 1 -4.442413 -0.855296 0.002204 ---------------------------------------------------------- Rotational constants (GHZ): 124.5780464 0.9554154 0.9538575 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 76.3239391147 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.188D-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) = -574.546129361 A.U. after 10 cycles Convg = 0.4916D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10851882D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34516736 words. Actual scratch disk usage= 34085013 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 = 0.2222139314D-01 E2= -0.7336344180D-01 alpha-beta T2 = 0.1302166358D+00 E2= -0.4713531746D+00 beta-beta T2 = 0.2222139314D-01 E2= -0.7336344180D-01 ANorm= 0.1083817061D+01 E2 = -0.6180800582D+00 EUMP2 = -0.57516420941884D+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= 3.18D-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 0.000030452 -0.000009699 -0.001857186 2 17 -0.000002110 0.000004583 0.000012181 3 1 0.000000337 0.000011550 0.000006598 4 1 -0.000005014 0.000005823 0.000003385 5 1 0.000000851 0.000008396 0.000011758 6 8 -0.000016581 -0.000018885 0.001826063 7 1 -0.000007936 -0.000001767 -0.000002799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857186 RMS 0.000568457 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000012( 1) 3 H 1 -0.000002( 2) 2 -0.000013( 9) 4 H 1 -0.000004( 3) 2 -0.000005( 10) 3 0.000014( 16) 0 5 H 1 0.000003( 4) 2 -0.000027( 11) 3 0.000010( 17) 0 X 1 0.000000( 5) 2 -0.000003( 12) 3 -0.000001( 18) 0 6 O 1 -0.001824( 6) 6 -0.000003( 13) 2 -0.000016( 19) 0 X 7 0.000000( 7) 1 0.000007( 14) 6 -0.000001( 20) 0 7 H 7 0.000008( 8) 8 -0.000004( 15) 1 0.000001( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001823545 RMS 0.000398038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 16 17 19 21 22 23 24 25 26 27 28 29 Trust test= 7.34D-01 RLast= 3.67D-02 DXMaxT set to 7.07D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60903 hox -0.03216 0.00387 hcclh1 -0.03213 0.00415 0.25645 hcclh2 0.04197 -0.00116 -0.10684 0.25482 ocxcl -0.00085 0.02411 0.03090 0.01192 0.55151 hoxc 0.01129 0.00064 0.00152 0.00219 0.02463 ccl 0.00243 0.00357 -0.00039 0.00008 -0.01251 ch1 -0.00040 -0.00064 0.00006 -0.00002 0.00229 ch2 -0.00042 -0.00086 0.00007 0.00000 0.00234 ch3 -0.00044 -0.00058 0.00006 0.00001 0.00258 ho -0.00179 0.00000 0.00014 -0.00029 0.01064 hccl1 0.15758 -0.01385 -0.06490 0.06584 0.00961 hccl2 -0.08465 -0.00688 -0.00407 -0.06496 -0.13636 hccl3 -0.07603 0.00451 0.06545 -0.00447 0.14092 CO 0.00000 0.00001 0.00001 0.00002 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.00156 ccl 0.00174 0.26820 ch1 -0.00033 -0.00245 0.40173 ch2 -0.00042 -0.00229 0.00291 0.40163 ch3 -0.00018 -0.00212 0.00288 0.00283 0.40155 ho 0.00049 -0.01136 0.00194 0.00182 0.00171 hccl1 0.00039 0.00793 -0.00285 -0.00287 -0.00289 hccl2 -0.01139 0.00859 -0.00254 -0.00254 -0.00255 hccl3 0.00099 0.00387 -0.00226 -0.00227 -0.00230 CO 0.00000 0.00040 -0.00036 -0.00036 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.49107 hccl1 -0.00569 0.40448 hccl2 -0.00774 0.04498 0.40776 hccl3 -0.00195 0.04290 0.04370 0.40478 CO 0.00002 0.00013 0.00014 0.00010 0.00296 Eigenvalues --- 0.00013 0.00083 0.12846 0.21126 0.25266 Eigenvalues --- 0.26785 0.37725 0.39875 0.39877 0.40669 Eigenvalues --- 0.48299 0.50307 0.68514 0.744601000.00000 RFO step: Lambda=-1.87397578D-08. Quartic linear search produced a step of -0.20973. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.58369 0.00000 -0.00024 -0.00016 -0.00040 1.58329 hox 0.18310 0.00000 -0.00223 -0.00248 -0.00472 0.17838 hcclh1 2.09370 0.00001 -0.00008 0.00016 0.00008 2.09379 hcclh2 -2.09393 0.00001 -0.00007 0.00013 0.00006 -2.09387 ocxcl 3.15193 -0.00002 -0.00024 0.00007 -0.00017 3.15176 hoxc 0.74394 0.00000 0.00736 0.00076 0.00812 0.75206 ccl 3.37333 0.00001 -0.00006 0.00011 0.00005 3.37337 ch1 2.05302 0.00000 0.00001 -0.00001 0.00000 2.05302 ch2 2.05314 0.00000 0.00001 -0.00002 -0.00001 2.05314 ch3 2.05308 0.00000 0.00000 0.00000 0.00000 2.05308 ho 1.82271 0.00001 0.00001 0.00000 0.00001 1.82272 hccl1 1.90574 -0.00001 0.00003 -0.00006 -0.00003 1.90571 hccl2 1.90332 0.00000 0.00004 -0.00002 0.00002 1.90334 hccl3 1.90415 -0.00003 0.00011 -0.00016 -0.00006 1.90409 CO 9.44863 -0.00182 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.008121 0.001800 NO RMS Displacement 0.002428 0.001200 NO Predicted change in Energy=-1.665593D-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 Cl 1 1.785113( 1) 3 3 H 1 1.086411( 2) 2 109.189( 9) 4 4 H 1 1.086472( 3) 2 109.053( 10) 3 119.965( 16) 0 5 5 H 1 1.086445( 4) 2 109.096( 11) 3 -119.970( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 5.000000( 6) 6 90.716( 13) 2 180.583( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964542( 8) 8 10.220( 15) 1 43.090( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.785113 3 1 1.026049 0.000000 -0.357090 4 1 -0.512933 -0.889678 -0.354676 5 1 -0.512858 0.889383 -0.355438 6 -1 -1.000000 0.000000 0.000000 7 8 0.062485 0.050855 -4.999351 8 -1 -0.937437 0.050982 -5.011847 9 1 -0.888240 -0.067206 -4.887435 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.785113 0.000000 3 H 1.086411 2.375249 0.000000 4 H 1.086472 2.373462 1.777638 0.000000 5 H 1.086445 2.374023 1.777425 1.779061 0.000000 6 X 1.000000 2.046125 2.057277 1.074503 1.074544 7 O 5.000000 6.784942 4.741479 4.773753 4.753953 8 X 5.099020 6.861491 5.052192 4.770146 4.750298 9 H 4.967948 6.731744 4.918643 4.622037 4.647039 6 7 8 9 6 X 0.000000 7 O 5.111259 0.000000 8 X 5.012497 1.000000 0.000000 9 H 4.889175 0.964542 0.178514 0.000000 Interatomic angles: Cl2-C1-H3=109.1891 Cl2-C1-H4=109.0533 H3-C1-H4=109.7903 Cl2-C1-H5=109.0963 H3-C1-H5=109.7728 H4-C1-H5=109.9184 Cl2-C1-X6= 90. H3-C1-X6=160.8109 H4-C1-X6= 61.8287 H5-C1-X6= 61.8324 Cl2-C1-O7=179.0768 H3-C1-O7= 70.0958 H4-C1-O7= 71.8096 H5-C1-O7= 70.759 X6-C1-O7= 90.716 C1-O7-X8= 90. C1-O7-H9= 82.5548 X8-O7-H9= 10.2204 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 0.445895 0.007393 -0.008092 2 17 2.230944 -0.002322 0.003464 3 1 0.095173 1.027667 -0.135858 4 1 0.093179 -0.608562 -0.830657 5 1 0.082171 -0.390898 0.935004 6 8 -4.553183 0.102837 0.002376 7 1 -4.446479 -0.855784 0.002172 ---------------------------------------------------------- Rotational constants (GHZ): 124.5509494 0.9553379 0.9537785 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 76.3217239871 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.188D-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) = -574.546132186 A.U. after 9 cycles Convg = 0.4961D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10797897D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34516736 words. Actual scratch disk usage= 34085013 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 = 0.2222096486D-01 E2= -0.7336284811D-01 alpha-beta T2 = 0.1302153344D+00 E2= -0.4713515549D+00 beta-beta T2 = 0.2222096486D-01 E2= -0.7336284811D-01 ANorm= 0.1083816066D+01 E2 = -0.6180772511D+00 EUMP2 = -0.57516420943704D+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= 4.27D-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 0.000025954 0.000002657 -0.001844270 2 17 -0.000001298 0.000001934 0.000006668 3 1 0.000000136 0.000006543 0.000004218 4 1 -0.000002471 0.000004081 0.000001656 5 1 0.000000585 0.000004971 0.000008450 6 8 -0.000023471 -0.000019480 0.001823085 7 1 0.000000564 -0.000000706 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844270 RMS 0.000565972 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000007( 1) 3 H 1 -0.000001( 2) 2 -0.000008( 9) 4 H 1 -0.000003( 3) 2 -0.000002( 10) 3 0.000008( 16) 0 5 H 1 0.000001( 4) 2 -0.000019( 11) 3 0.000006( 17) 0 X 1 0.000000( 5) 2 -0.000002( 12) 3 -0.000001( 18) 0 6 O 1 -0.001824( 6) 6 -0.000002( 13) 2 -0.000015( 19) 0 X 7 0.000000( 7) 1 0.000000( 14) 6 -0.000001( 20) 0 7 H 7 0.000000( 8) 8 0.000001( 15) 1 0.000000( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001823534 RMS 0.000397978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 16 17 19 21 22 23 24 25 26 27 28 29 30 Trust test= 1.09D+00 RLast= 9.40D-03 DXMaxT set to 7.07D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60903 hox -0.03219 0.00397 hcclh1 -0.03211 0.00441 0.25643 hcclh2 0.04198 -0.00097 -0.10685 0.25481 ocxcl -0.00088 0.02367 0.03092 0.01193 0.55151 hoxc 0.01134 0.00059 0.00133 0.00205 0.02507 ccl 0.00245 0.00381 -0.00042 0.00006 -0.01249 ch1 -0.00040 -0.00068 0.00007 -0.00001 0.00228 ch2 -0.00043 -0.00095 0.00008 0.00000 0.00234 ch3 -0.00044 -0.00056 0.00006 0.00001 0.00258 ho -0.00180 -0.00004 0.00014 -0.00029 0.01064 hccl1 0.15756 -0.01416 -0.06487 0.06586 0.00960 hccl2 -0.08466 -0.00701 -0.00405 -0.06494 -0.13636 hccl3 -0.07607 0.00382 0.06549 -0.00444 0.14091 CO 0.00000 0.00001 0.00001 0.00002 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.00155 ccl 0.00160 0.26815 ch1 -0.00030 -0.00245 0.40173 ch2 -0.00036 -0.00228 0.00291 0.40163 ch3 -0.00021 -0.00212 0.00288 0.00283 0.40155 ho 0.00052 -0.01136 0.00194 0.00182 0.00171 hccl1 0.00057 0.00797 -0.00286 -0.00288 -0.00290 hccl2 -0.01140 0.00862 -0.00255 -0.00255 -0.00255 hccl3 0.00142 0.00394 -0.00226 -0.00229 -0.00231 CO 0.00000 0.00040 -0.00036 -0.00036 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.49107 hccl1 -0.00569 0.40446 hccl2 -0.00774 0.04496 0.40774 hccl3 -0.00196 0.04285 0.04367 0.40469 CO 0.00002 0.00013 0.00014 0.00010 0.00296 Eigenvalues --- 0.00010 0.00092 0.12841 0.21125 0.25265 Eigenvalues --- 0.26781 0.37725 0.39875 0.39877 0.40668 Eigenvalues --- 0.48296 0.50303 0.68513 0.744601000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.02199. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.58329 0.00000 -0.00001 -0.00001 -0.00002 1.58327 hox 0.17838 0.00000 -0.00010 0.00183 0.00172 0.18010 hcclh1 2.09379 0.00001 0.00000 0.00002 0.00003 2.09381 hcclh2 -2.09387 0.00001 0.00000 0.00002 0.00002 -2.09385 ocxcl 3.15176 -0.00002 0.00000 -0.00036 -0.00036 3.15140 hoxc 0.75206 0.00000 0.00018 0.00567 0.00585 0.75792 ccl 3.37337 0.00001 0.00000 -0.00006 -0.00005 3.37332 ch1 2.05302 0.00000 0.00000 0.00001 0.00001 2.05303 ch2 2.05314 0.00000 0.00000 0.00001 0.00000 2.05314 ch3 2.05308 0.00000 0.00000 0.00001 0.00001 2.05309 ho 1.82272 0.00000 0.00000 0.00000 0.00000 1.82272 hccl1 1.90571 -0.00001 0.00000 0.00004 0.00004 1.90575 hccl2 1.90334 0.00000 0.00000 0.00006 0.00006 1.90340 hccl3 1.90409 -0.00002 0.00000 0.00003 0.00002 1.90411 CO 9.44863 -0.00182 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005853 0.001800 NO RMS Displacement 0.001579 0.001200 NO Predicted change in Energy=-3.871344D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.785084( 1) 3 3 H 1 1.086415( 2) 2 109.191( 9) 4 4 H 1 1.086475( 3) 2 109.057( 10) 3 119.967( 16) 0 5 5 H 1 1.086450( 4) 2 109.098( 11) 3 -119.969( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 5.000000( 6) 6 90.715( 13) 2 180.562( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964542( 8) 8 10.319( 15) 1 43.425( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.785084 3 1 1.026038 0.000000 -0.357133 4 1 -0.512947 -0.889648 -0.354739 5 1 -0.512840 0.889390 -0.355465 6 -1 -1.000000 0.000000 0.000000 7 8 0.062386 0.049039 -4.999370 8 -1 -0.937536 0.049162 -5.011847 9 1 -0.888047 -0.070841 -4.886905 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.785084 0.000000 3 H 1.086415 2.375257 0.000000 4 H 1.086475 2.373485 1.777625 0.000000 5 H 1.086450 2.374019 1.777403 1.779038 0.000000 6 X 1.000000 2.046100 2.057273 1.074492 1.074567 7 O 5.000000 6.784918 4.741455 4.773336 4.754254 8 X 5.099020 6.861462 5.052168 4.769726 4.750605 9 H 4.967443 6.731203 4.918086 4.620787 4.647233 6 7 8 9 6 X 0.000000 7 O 5.111240 0.000000 8 X 5.012477 1.000000 0.000000 9 H 4.888701 0.964542 0.180167 0.000000 Interatomic angles: Cl2-C1-H3=109.1915 Cl2-C1-H4=109.0568 H3-C1-H4=109.7887 Cl2-C1-H5=109.0977 H3-C1-H5=109.7701 H4-C1-H5=109.9156 Cl2-C1-X6= 90. H3-C1-X6=160.8085 H4-C1-X6= 61.828 H5-C1-X6= 61.8337 Cl2-C1-O7=179.0906 H3-C1-O7= 70.0946 H4-C1-O7= 71.7875 H5-C1-O7= 70.775 X6-C1-O7= 90.7149 C1-O7-X8= 90. C1-O7-H9= 82.5247 X8-O7-H9= 10.3192 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 0.445897 0.007438 -0.007730 2 17 2.230920 -0.002338 0.003307 3 1 0.095140 1.027458 -0.137437 4 1 0.092841 -0.610162 -0.828918 5 1 0.082413 -0.388922 0.936279 6 8 -4.553183 0.102811 0.002264 7 1 -4.445963 -0.855753 0.002115 ---------------------------------------------------------- Rotational constants (GHZ): 124.5607784 0.9553531 0.9537935 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 76.3224170512 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.188D-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) = -574.546131072 A.U. after 8 cycles Convg = 0.6551D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10782920D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34516736 words. Actual scratch disk usage= 34085013 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 = 0.2222106309D-01 E2= -0.7336310289D-01 alpha-beta T2 = 0.1302154707D+00 E2= -0.4713521658D+00 beta-beta T2 = 0.2222106309D-01 E2= -0.7336310289D-01 ANorm= 0.1083816219D+01 E2 = -0.6180783716D+00 EUMP2 = -0.57516420944313D+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= 3.22D-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 0.000025071 0.000007218 -0.001865390 2 17 -0.000001376 0.000000788 0.000013028 3 1 0.000000376 0.000004759 0.000008801 4 1 -0.000001740 0.000002568 0.000007380 5 1 0.000000623 0.000004085 0.000012904 6 8 -0.000023623 -0.000018747 0.001823556 7 1 0.000000669 -0.000000671 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001865390 RMS 0.000569342 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000013( 1) 3 H 1 -0.000003( 2) 2 -0.000017( 9) 4 H 1 -0.000004( 3) 2 -0.000013( 10) 3 0.000005( 16) 0 5 H 1 -0.000001( 4) 2 -0.000027( 11) 3 0.000005( 17) 0 X 1 0.000000( 5) 2 -0.000002( 12) 3 -0.000001( 18) 0 6 O 1 -0.001824( 6) 6 -0.000002( 13) 2 -0.000014( 19) 0 X 7 0.000000( 7) 1 0.000000( 14) 6 -0.000001( 20) 0 7 H 7 -0.000001( 8) 8 0.000001( 15) 1 0.000000( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001823524 RMS 0.000398026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 17 19 21 22 23 24 25 26 27 28 29 30 31 Trust test= 1.57D+00 RLast= 6.11D-03 DXMaxT set to 7.07D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60903 hox -0.03212 0.00393 hcclh1 -0.03210 0.00431 0.25638 hcclh2 0.04199 -0.00105 -0.10689 0.25478 ocxcl -0.00090 0.02401 0.03098 0.01199 0.55136 hoxc 0.01147 0.00056 0.00088 0.00163 0.02627 ccl 0.00246 0.00370 -0.00046 0.00002 -0.01242 ch1 -0.00041 -0.00066 0.00008 -0.00001 0.00227 ch2 -0.00043 -0.00091 0.00009 0.00001 0.00232 ch3 -0.00044 -0.00057 0.00006 0.00001 0.00258 ho -0.00180 -0.00004 0.00014 -0.00029 0.01064 hccl1 0.15754 -0.01401 -0.06483 0.06589 0.00952 hccl2 -0.08468 -0.00701 -0.00403 -0.06492 -0.13641 hccl3 -0.07611 0.00411 0.06558 -0.00436 0.14075 CO 0.00000 0.00000 0.00001 0.00002 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.00151 ccl 0.00046 0.26812 ch1 -0.00008 -0.00244 0.40173 ch2 -0.00004 -0.00227 0.00291 0.40163 ch3 -0.00009 -0.00212 0.00288 0.00283 0.40155 ho 0.00057 -0.01136 0.00194 0.00182 0.00171 hccl1 0.00209 0.00799 -0.00286 -0.00288 -0.00290 hccl2 -0.01018 0.00864 -0.00255 -0.00255 -0.00255 hccl3 0.00379 0.00401 -0.00227 -0.00230 -0.00231 CO 0.00000 0.00040 -0.00036 -0.00036 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.49107 hccl1 -0.00569 0.40445 hccl2 -0.00774 0.04496 0.40775 hccl3 -0.00196 0.04282 0.04365 0.40458 CO 0.00002 0.00013 0.00014 0.00010 0.00296 Eigenvalues --- 0.00001 0.00088 0.12831 0.21125 0.25265 Eigenvalues --- 0.26776 0.37725 0.39875 0.39877 0.40668 Eigenvalues --- 0.48290 0.50296 0.68510 0.744601000.00000 RFO step: Lambda=-1.15306511D-07. Quartic linear search produced a step of 3.84852. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.58327 0.00000 -0.00008 -0.00133 -0.00141 1.58186 hox 0.18010 0.00000 0.00664 0.00049 0.00713 0.18723 hcclh1 2.09381 0.00001 0.00010 -0.00005 0.00005 2.09386 hcclh2 -2.09385 0.00001 0.00007 -0.00006 0.00001 -2.09383 ocxcl 3.15140 -0.00001 -0.00140 -0.00350 -0.00490 3.14650 hoxc 0.75792 0.00000 0.02253 0.07309 0.09562 0.85354 ccl 3.37332 0.00001 -0.00021 -0.00016 -0.00037 3.37295 ch1 2.05303 0.00000 0.00003 0.00002 0.00004 2.05307 ch2 2.05314 0.00000 0.00002 0.00001 0.00003 2.05317 ch3 2.05309 0.00000 0.00004 0.00002 0.00006 2.05315 ho 1.82272 0.00000 0.00000 -0.00002 -0.00001 1.82271 hccl1 1.90575 -0.00002 0.00016 0.00009 0.00024 1.90599 hccl2 1.90340 -0.00001 0.00024 0.00022 0.00046 1.90386 hccl3 1.90411 -0.00003 0.00009 0.00012 0.00021 1.90432 CO 9.44863 -0.00182 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.095621 0.001800 NO RMS Displacement 0.024793 0.001200 NO Predicted change in Energy=-7.095859D-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 Cl 1 1.784889( 1) 3 3 H 1 1.086437( 2) 2 109.205( 9) 4 4 H 1 1.086491( 3) 2 109.083( 10) 3 119.969( 16) 0 5 5 H 1 1.086482( 4) 2 109.110( 11) 3 -119.968( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 5.000000( 6) 6 90.634( 13) 2 180.281( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964536( 8) 8 10.728( 15) 1 48.904( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.784889 3 1 1.025972 0.000000 -0.357389 4 1 -0.512917 -0.889496 -0.355213 5 1 -0.512806 0.889358 -0.355689 6 -1 -1.000000 0.000000 0.000000 7 8 0.055341 0.024553 -4.999633 8 -1 -0.944597 0.024607 -5.010702 9 1 -0.893586 -0.111275 -4.892782 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.784889 0.000000 3 H 1.086437 2.375284 0.000000 4 H 1.086491 2.373672 1.777466 0.000000 5 H 1.086482 2.374026 1.777300 1.778854 0.000000 6 X 1.000000 2.045929 2.057253 1.074537 1.074631 7 O 5.000000 6.784792 4.742695 4.767499 4.757825 8 X 5.099020 6.860970 5.053421 4.763980 4.754301 9 H 4.974956 6.738112 4.926141 4.619531 4.661702 6 7 8 9 6 X 0.000000 7 O 5.109861 0.000000 8 X 5.011068 1.000000 0.000000 9 H 4.895204 0.964536 0.187006 0.000000 Interatomic angles: Cl2-C1-H3=109.2054 Cl2-C1-H4=109.0829 H3-C1-H4=109.7712 Cl2-C1-H5=109.1097 H3-C1-H5=109.7567 H4-C1-H5=109.8952 Cl2-C1-X6= 90. H3-C1-X6=160.7946 H4-C1-X6= 61.8302 H5-C1-X6= 61.8366 Cl2-C1-O7=179.3062 H3-C1-O7= 70.1607 H4-C1-O7= 71.4781 H5-C1-O7= 70.9648 X6-C1-O7= 90.6342 C1-O7-X8= 90. C1-O7-H9= 82.9721 X8-O7-H9= 10.7276 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 0.446229 0.009284 -0.003116 2 17 2.231068 -0.003179 0.001335 3 1 0.096304 1.027369 -0.149412 4 1 0.088614 -0.622036 -0.811824 5 1 0.085508 -0.369792 0.949051 6 8 -4.552901 0.102458 0.000876 7 1 -4.452747 -0.856864 0.001171 ---------------------------------------------------------- Rotational constants (GHZ): 124.5713926 0.9552739 0.9537098 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 76.3228400682 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.187D-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) = -574.546130142 A.U. after 9 cycles Convg = 0.8981D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10423072D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34516736 words. Actual scratch disk usage= 34085013 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 = 0.2222056330D-01 E2= -0.7336364996D-01 alpha-beta T2 = 0.1302117050D+00 E2= -0.4713519429D+00 beta-beta T2 = 0.2222056330D-01 E2= -0.7336364996D-01 ANorm= 0.1083814021D+01 E2 = -0.6180792428D+00 EUMP2 = -0.57516420938459D+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= 3.41D-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 0.000017898 0.000014903 -0.002015562 2 17 -0.000001671 -0.000001833 0.000059941 3 1 0.000003672 -0.000001508 0.000040907 4 1 -0.000000838 -0.000004748 0.000046800 5 1 -0.000000415 0.000001926 0.000044689 6 8 -0.000019121 -0.000008268 0.001816353 7 1 0.000000476 -0.000000471 0.000006872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002015562 RMS 0.000592499 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000060( 1) 3 H 1 -0.000010( 2) 2 -0.000082( 9) 4 H 1 -0.000011( 3) 2 -0.000094( 10) 3 -0.000003( 16) 0 5 H 1 -0.000013( 4) 2 -0.000088( 11) 3 0.000001( 17) 0 X 1 0.000000( 5) 2 0.000002( 12) 3 -0.000001( 18) 0 6 O 1 -0.001823( 6) 6 0.000002( 13) 2 0.000000( 19) 0 X 7 0.000000( 7) 1 -0.000012( 14) 6 -0.000001( 20) 0 7 H 7 0.000000( 8) 8 0.000009( 15) 1 -0.000002( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001823340 RMS 0.000399526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 17 19 21 22 23 24 25 26 27 28 29 30 32 31 Trust test=-8.25D-01 RLast= 9.60D-02 DXMaxT set to 5.00D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60904 hox -0.03203 0.00387 hcclh1 -0.03211 0.00409 0.25634 hcclh2 0.04198 -0.00124 -0.10692 0.25475 ocxcl -0.00088 0.02465 0.03103 0.01203 0.55128 hoxc 0.01147 0.00053 0.00086 0.00159 0.02637 ccl 0.00245 0.00324 -0.00050 -0.00001 -0.01236 ch1 -0.00040 -0.00057 0.00008 0.00000 0.00226 ch2 -0.00043 -0.00077 0.00010 0.00002 0.00230 ch3 -0.00044 -0.00054 0.00006 0.00001 0.00257 ho -0.00180 -0.00003 0.00014 -0.00029 0.01064 hccl1 0.15755 -0.01341 -0.06479 0.06593 0.00946 hccl2 -0.08467 -0.00661 -0.00400 -0.06490 -0.13645 hccl3 -0.07608 0.00508 0.06567 -0.00429 0.14064 CO 0.00000 0.00000 0.00001 0.00002 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.00153 ccl 0.00006 0.26808 ch1 -0.00001 -0.00244 0.40173 ch2 0.00004 -0.00226 0.00291 0.40163 ch3 -0.00002 -0.00212 0.00288 0.00283 0.40155 ho 0.00058 -0.01135 0.00194 0.00182 0.00171 hccl1 0.00264 0.00801 -0.00286 -0.00289 -0.00289 hccl2 -0.00960 0.00865 -0.00255 -0.00255 -0.00255 hccl3 0.00444 0.00407 -0.00228 -0.00232 -0.00230 CO 0.00000 0.00040 -0.00036 -0.00036 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.49107 hccl1 -0.00569 0.40445 hccl2 -0.00774 0.04497 0.40776 hccl3 -0.00196 0.04278 0.04364 0.40446 CO 0.00002 0.00013 0.00014 0.00010 0.00296 Maximum step size ( 0.050) exceeded in linear search. -- Step size scaled by 0.767 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of -0.53898. Steepest descent instead of Quadratic search. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.58186 0.00000 0.00076 0.00000 0.00076 1.58262 hox 0.18723 0.00001 -0.00384 0.00000 -0.00384 0.18339 hcclh1 2.09386 0.00000 -0.00003 0.00000 -0.00002 2.09384 hcclh2 -2.09383 0.00000 -0.00001 0.00000 -0.00001 -2.09384 ocxcl 3.14650 0.00000 0.00264 0.00000 0.00263 3.14914 hoxc 0.85354 0.00000 -0.05154 0.00000 -0.05154 0.80200 ccl 3.37295 0.00006 0.00020 0.00001 0.00021 3.37316 ch1 2.05307 -0.00001 -0.00002 0.00000 -0.00003 2.05304 ch2 2.05317 -0.00001 -0.00002 0.00000 -0.00002 2.05315 ch3 2.05315 -0.00001 -0.00003 0.00000 -0.00003 2.05312 ho 1.82271 0.00000 0.00001 0.00000 0.00001 1.82272 hccl1 1.90599 -0.00008 -0.00013 -0.00002 -0.00015 1.90584 hccl2 1.90386 -0.00009 -0.00025 -0.00002 -0.00026 1.90359 hccl3 1.90432 -0.00009 -0.00011 -0.00002 -0.00014 1.90419 CO 9.44863 -0.00182 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.051538 0.001800 NO RMS Displacement 0.013363 0.001200 NO Predicted change in Energy=-4.160105D-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 Cl 1 1.785001( 1) 3 3 H 1 1.086424( 2) 2 109.197( 9) 4 4 H 1 1.086481( 3) 2 109.068( 10) 3 119.968( 16) 0 5 5 H 1 1.086464( 4) 2 109.102( 11) 3 -119.968( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 5.000000( 6) 6 90.678( 13) 2 180.432( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964539( 8) 8 10.508( 15) 1 45.951( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.785001 3 1 1.026013 0.000000 -0.357232 4 1 -0.512937 -0.889581 -0.354938 5 1 -0.512826 0.889382 -0.355545 6 -1 -1.000000 0.000000 0.000000 7 8 0.059137 0.037726 -4.999508 8 -1 -0.940793 0.037815 -5.011335 9 1 -0.890608 -0.089535 -4.889393 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.785001 0.000000 3 H 1.086424 2.375261 0.000000 4 H 1.086481 2.373562 1.777562 0.000000 5 H 1.086464 2.374011 1.777365 1.778964 0.000000 6 X 1.000000 2.046028 2.057266 1.074508 1.074594 7 O 5.000000 6.784872 4.742046 4.770660 4.755928 8 X 5.099020 6.861247 5.052764 4.767091 4.752337 9 H 4.970651 6.734147 4.921579 4.619956 4.653685 6 7 8 9 6 X 0.000000 7 O 5.110604 0.000000 8 X 5.011827 1.000000 0.000000 9 H 4.891436 0.964539 0.183321 0.000000 Interatomic angles: Cl2-C1-H3=109.1968 Cl2-C1-H4=109.0678 H3-C1-H4=109.7817 Cl2-C1-H5=109.1019 H3-C1-H5=109.765 H4-C1-H5=109.9074 Cl2-C1-X6= 90. H3-C1-X6=160.8032 H4-C1-X6= 61.8287 H5-C1-X6= 61.8349 Cl2-C1-O7=179.1962 H3-C1-O7= 70.126 H4-C1-O7= 71.6457 H5-C1-O7= 70.864 X6-C1-O7= 90.6777 C1-O7-X8= 90. C1-O7-H9= 82.7157 X8-O7-H9= 10.5076 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 0.446036 0.008270 -0.005589 2 17 2.230985 -0.002716 0.002392 3 1 0.095680 1.027436 -0.142954 4 1 0.090894 -0.615697 -0.821052 5 1 0.083852 -0.380136 0.942233 6 8 -4.553068 0.102648 0.001624 7 1 -4.448852 -0.856245 0.001650 ---------------------------------------------------------- Rotational constants (GHZ): 124.5703546 0.9553179 0.9537561 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 76.3226103707 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.187D-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) = -574.546130831 A.U. after 9 cycles Convg = 0.7035D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10621925D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34516736 words. Actual scratch disk usage= 34085013 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 = 0.2222083751D-01 E2= -0.7336331803D-01 alpha-beta T2 = 0.1302138030D+00 E2= -0.4713519878D+00 beta-beta T2 = 0.2222083751D-01 E2= -0.7336331803D-01 ANorm= 0.1083815242D+01 E2 = -0.6180786239D+00 EUMP2 = -0.57516420945470D+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 0.000021862 0.000011262 -0.001926775 2 17 -0.000001420 -0.000000570 0.000034321 3 1 0.000001451 0.000001807 0.000021230 4 1 -0.000001233 -0.000000568 0.000023094 5 1 0.000000346 0.000002564 0.000024877 6 8 -0.000021315 -0.000013872 0.001820418 7 1 0.000000310 -0.000000623 0.000002836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926775 RMS 0.000578604 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000034( 1) 3 H 1 -0.000006( 2) 2 -0.000042( 9) 4 H 1 -0.000006( 3) 2 -0.000046( 10) 3 0.000002( 16) 0 5 H 1 -0.000006( 4) 2 -0.000050( 11) 3 0.000003( 17) 0 X 1 0.000000( 5) 2 0.000000( 12) 3 -0.000001( 18) 0 6 O 1 -0.001823( 6) 6 0.000000( 13) 2 -0.000008( 19) 0 X 7 0.000000( 7) 1 -0.000005( 14) 6 -0.000001( 20) 0 7 H 7 0.000000( 8) 8 0.000004( 15) 1 -0.000001( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001823432 RMS 0.000398367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 18 19 21 22 23 24 25 26 27 28 29 30 31 33 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60906 hox -0.03186 0.00361 hcclh1 -0.03212 0.00355 0.25626 hcclh2 0.04197 -0.00175 -0.10700 0.25468 ocxcl -0.00081 0.02634 0.03116 0.01215 0.55111 hoxc 0.01145 0.00056 0.00086 0.00158 0.02638 ccl 0.00239 0.00162 -0.00067 -0.00016 -0.01216 ch1 -0.00039 -0.00026 0.00011 0.00002 0.00223 ch2 -0.00041 -0.00034 0.00014 0.00005 0.00226 ch3 -0.00043 -0.00036 0.00008 0.00002 0.00256 ho -0.00179 0.00007 0.00015 -0.00028 0.01063 hccl1 0.15764 -0.01123 -0.06463 0.06607 0.00931 hccl2 -0.08460 -0.00487 -0.00387 -0.06478 -0.13657 hccl3 -0.07595 0.00831 0.06595 -0.00404 0.14034 CO 0.00000 0.00001 0.00001 0.00002 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.00152 ccl -0.00016 0.26783 ch1 0.00003 -0.00240 0.40172 ch2 0.00008 -0.00221 0.00290 0.40162 ch3 0.00002 -0.00210 0.00288 0.00283 0.40155 ho 0.00055 -0.01134 0.00194 0.00181 0.00170 hccl1 0.00294 0.00822 -0.00288 -0.00292 -0.00291 hccl2 -0.00927 0.00882 -0.00257 -0.00258 -0.00256 hccl3 0.00478 0.00447 -0.00233 -0.00239 -0.00233 CO 0.00000 0.00040 -0.00036 -0.00036 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.49107 hccl1 -0.00570 0.40435 hccl2 -0.00775 0.04490 0.40771 hccl3 -0.00198 0.04253 0.04345 0.40393 CO 0.00002 0.00013 0.00014 0.00010 0.00296 Eigenvalues --- 0.00002 0.00064 0.12800 0.21123 0.25261 Eigenvalues --- 0.26741 0.37725 0.39875 0.39877 0.40662 Eigenvalues --- 0.48256 0.50259 0.68498 0.744591000.00000 RFO step: Lambda=-3.93453010D-08. Quartic linear search produced a step of -0.27485. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.58262 0.00000 0.00018 -0.00001 0.00017 1.58279 hox 0.18339 0.00000 -0.00090 0.01002 0.00912 0.19251 hcclh1 2.09384 0.00000 -0.00001 0.00002 0.00001 2.09385 hcclh2 -2.09384 0.00000 0.00000 0.00001 0.00001 -2.09383 ocxcl 3.14914 -0.00001 0.00062 -0.00182 -0.00120 3.14794 hoxc 0.80200 0.00000 -0.01212 0.02802 0.01591 0.81791 ccl 3.37316 0.00003 0.00004 -0.00002 0.00002 3.37318 ch1 2.05304 -0.00001 0.00000 0.00000 0.00000 2.05304 ch2 2.05315 -0.00001 0.00000 0.00000 0.00000 2.05315 ch3 2.05312 -0.00001 -0.00001 0.00001 0.00000 2.05312 ho 1.82272 0.00000 0.00000 0.00001 0.00001 1.82272 hccl1 1.90584 -0.00004 -0.00003 0.00003 0.00001 1.90585 hccl2 1.90359 -0.00005 -0.00005 0.00006 0.00000 1.90360 hccl3 1.90419 -0.00005 -0.00002 -0.00003 -0.00005 1.90414 CO 9.44863 -0.00182 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.015907 0.001800 NO RMS Displacement 0.004744 0.001200 NO Predicted change in Energy=-2.159607D-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 Cl 1 1.785012( 1) 3 3 H 1 1.086423( 2) 2 109.197( 9) 4 4 H 1 1.086479( 3) 2 109.068( 10) 3 119.969( 16) 0 5 5 H 1 1.086464( 4) 2 109.099( 11) 3 -119.968( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 5.000000( 6) 6 90.687( 13) 2 180.364( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964544( 8) 8 11.030( 15) 1 46.863( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.785012 3 1 1.026010 0.000000 -0.357237 4 1 -0.512945 -0.889572 -0.354942 5 1 -0.512827 0.889402 -0.355496 6 -1 -1.000000 0.000000 0.000000 7 8 0.059986 0.031743 -4.999539 8 -1 -0.939942 0.031819 -5.011536 9 1 -0.888185 -0.103644 -4.885586 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.785012 0.000000 3 H 1.086423 2.375275 0.000000 4 H 1.086479 2.373575 1.777562 0.000000 5 H 1.086464 2.373985 1.777373 1.778974 0.000000 6 X 1.000000 2.046037 2.057264 1.074498 1.074593 7 O 5.000000 6.784891 4.741854 4.769628 4.757187 8 X 5.099020 6.861310 5.052572 4.766042 4.753587 9 H 4.966746 6.730268 4.917401 4.613591 4.652822 6 7 8 9 6 X 0.000000 7 O 5.110770 0.000000 8 X 5.011997 1.000000 0.000000 9 H 4.887965 0.964544 0.192074 0.000000 Interatomic angles: Cl2-C1-H3=109.1971 Cl2-C1-H4=109.068 H3-C1-H4=109.7819 Cl2-C1-H5=109.0992 H3-C1-H5=109.7658 H4-C1-H5=109.9085 Cl2-C1-X6= 90. H3-C1-X6=160.8029 H4-C1-X6= 61.8282 H5-C1-X6= 61.8349 Cl2-C1-O7=179.2223 H3-C1-O7= 70.1158 H4-C1-O7= 71.591 H5-C1-O7= 70.9309 X6-C1-O7= 90.6874 C1-O7-X8= 90. C1-O7-H9= 82.4833 X8-O7-H9= 11.0299 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 0.445915 0.008218 -0.004343 2 17 2.230884 -0.002663 0.001860 3 1 0.095382 1.026108 -0.150432 4 1 0.089929 -0.623018 -0.813819 5 1 0.084787 -0.371715 0.947309 6 8 -4.553192 0.102562 0.001240 7 1 -4.445079 -0.855904 0.001465 ---------------------------------------------------------- Rotational constants (GHZ): 124.6038632 0.9553770 0.9538160 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 76.3239058492 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.187D-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) = -574.546128701 A.U. after 9 cycles Convg = 0.4714D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10603298D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34516736 words. Actual scratch disk usage= 34085013 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 = 0.2222124208D-01 E2= -0.7336367198D-01 alpha-beta T2 = 0.1302155301D+00 E2= -0.4713534375D+00 beta-beta T2 = 0.2222124208D-01 E2= -0.7336367198D-01 ANorm= 0.1083816412D+01 E2 = -0.6180807815D+00 EUMP2 = -0.57516420948211D+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= 3.26D-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 0.000022506 0.000013432 -0.001918209 2 17 -0.000000898 -0.000001414 0.000028961 3 1 0.000001853 0.000000029 0.000020908 4 1 -0.000001046 -0.000001835 0.000022804 5 1 -0.000000382 0.000001804 0.000022265 6 8 -0.000023605 -0.000011638 0.001824186 7 1 0.000001572 -0.000000377 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918209 RMS 0.000577798 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000029( 1) 3 H 1 -0.000005( 2) 2 -0.000042( 9) 4 H 1 -0.000005( 3) 2 -0.000046( 10) 3 0.000000( 16) 0 5 H 1 -0.000006( 4) 2 -0.000044( 11) 3 0.000001( 17) 0 X 1 0.000000( 5) 2 0.000000( 12) 3 -0.000001( 18) 0 6 O 1 -0.001823( 6) 6 0.000000( 13) 2 -0.000004( 19) 0 X 7 0.000000( 7) 1 0.000001( 14) 6 -0.000001( 20) 0 7 H 7 -0.000002( 8) 8 0.000000( 15) 1 0.000000( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001823445 RMS 0.000398312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 19 21 24 25 26 27 28 29 32 31 33 34 Trust test= 1.27D+00 RLast= 1.84D-02 DXMaxT set to 5.00D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60907 hox -0.03167 0.00372 hcclh1 -0.03213 0.00293 0.25611 hcclh2 0.04196 -0.00237 -0.10713 0.25456 ocxcl -0.00072 0.02834 0.03137 0.01234 0.55096 hoxc 0.01139 0.00063 0.00110 0.00179 0.02570 ccl 0.00230 -0.00113 -0.00102 -0.00048 -0.01169 ch1 -0.00037 0.00025 0.00016 0.00007 0.00218 ch2 -0.00039 0.00034 0.00021 0.00012 0.00219 ch3 -0.00042 0.00001 0.00011 0.00006 0.00251 ho -0.00179 0.00025 0.00017 -0.00026 0.01061 hccl1 0.15779 -0.00742 -0.06429 0.06637 0.00903 hccl2 -0.08446 -0.00141 -0.00358 -0.06452 -0.13683 hccl3 -0.07576 0.01346 0.06649 -0.00355 0.13986 CO 0.00000 0.00001 0.00001 0.00002 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.00145 ccl 0.00004 0.26701 ch1 -0.00002 -0.00229 0.40171 ch2 -0.00002 -0.00205 0.00288 0.40159 ch3 0.00004 -0.00202 0.00287 0.00281 0.40154 ho 0.00053 -0.01129 0.00193 0.00181 0.00170 hccl1 0.00272 0.00889 -0.00296 -0.00301 -0.00296 hccl2 -0.00923 0.00939 -0.00263 -0.00266 -0.00261 hccl3 0.00411 0.00559 -0.00246 -0.00256 -0.00243 CO 0.00000 0.00040 -0.00036 -0.00036 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.49107 hccl1 -0.00572 0.40406 hccl2 -0.00777 0.04464 0.40748 hccl3 -0.00202 0.04190 0.04290 0.40272 CO 0.00002 0.00013 0.00014 0.00010 0.00296 Eigenvalues --- 0.00002 0.00060 0.12765 0.21120 0.25252 Eigenvalues --- 0.26655 0.37724 0.39875 0.39876 0.40651 Eigenvalues --- 0.48187 0.50194 0.68484 0.744591000.00000 RFO step: Lambda=-2.05079473D-08. Quartic linear search produced a step of 0.34287. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.58279 0.00000 0.00006 -0.00025 -0.00019 1.58260 hox 0.19251 0.00000 0.00313 0.00014 0.00326 0.19577 hcclh1 2.09385 0.00000 0.00000 -0.00003 -0.00003 2.09382 hcclh2 -2.09383 0.00000 0.00000 -0.00003 -0.00003 -2.09386 ocxcl 3.14794 0.00000 -0.00041 -0.00065 -0.00106 3.14688 hoxc 0.81791 0.00000 0.00545 0.01377 0.01923 0.83713 ccl 3.37318 0.00003 0.00001 0.00008 0.00009 3.37327 ch1 2.05304 -0.00001 0.00000 -0.00001 -0.00001 2.05303 ch2 2.05315 -0.00001 0.00000 -0.00001 -0.00001 2.05314 ch3 2.05312 -0.00001 0.00000 -0.00001 -0.00001 2.05311 ho 1.82272 0.00000 0.00000 -0.00001 0.00000 1.82272 hccl1 1.90585 -0.00004 0.00000 -0.00007 -0.00007 1.90578 hccl2 1.90360 -0.00005 0.00000 -0.00006 -0.00006 1.90353 hccl3 1.90414 -0.00004 -0.00002 -0.00005 -0.00007 1.90407 CO 9.44863 -0.00182 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.019225 0.001800 NO RMS Displacement 0.005043 0.001200 NO Predicted change in Energy=-1.214602D-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 Cl 1 1.785058( 1) 3 3 H 1 1.086418( 2) 2 109.193( 9) 4 4 H 1 1.086473( 3) 2 109.064( 10) 3 119.967( 16) 0 5 5 H 1 1.086458( 4) 2 109.095( 11) 3 -119.969( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 5.000000( 6) 6 90.676( 13) 2 180.303( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964542( 8) 8 11.217( 15) 1 47.964( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.785058 3 1 1.026030 0.000000 -0.357165 4 1 -0.512927 -0.889602 -0.354876 5 1 -0.512864 0.889402 -0.355423 6 -1 -1.000000 0.000000 0.000000 7 8 0.059034 0.026435 -4.999582 8 -1 -0.940896 0.026498 -5.011388 9 1 -0.888501 -0.113523 -4.885866 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.785058 0.000000 3 H 1.086418 2.375259 0.000000 4 H 1.086473 2.373563 1.777579 0.000000 5 H 1.086458 2.373968 1.777423 1.779004 0.000000 6 X 1.000000 2.046077 2.057271 1.074508 1.074553 7 O 5.000000 6.784948 4.742132 4.768601 4.758150 8 X 5.099020 6.861317 5.052850 4.765029 4.754559 9 H 4.967294 6.730791 4.918073 4.612290 4.655306 6 7 8 9 6 X 0.000000 7 O 5.110584 0.000000 8 X 5.011807 1.000000 0.000000 9 H 4.888456 0.964542 0.195210 0.000000 Interatomic angles: Cl2-C1-H3=109.1932 Cl2-C1-H4=109.0644 H3-C1-H4=109.7843 Cl2-C1-H5=109.0952 H3-C1-H5=109.7711 H4-C1-H5=109.9121 Cl2-C1-X6= 90. H3-C1-X6=160.8068 H4-C1-X6= 61.8291 H5-C1-X6= 61.8325 Cl2-C1-O7=179.2588 H3-C1-O7= 70.1306 H4-C1-O7= 71.5365 H5-C1-O7= 70.9819 X6-C1-O7= 90.6765 C1-O7-X8= 90. C1-O7-H9= 82.5158 X8-O7-H9= 11.2169 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 0.445902 0.008522 -0.003316 2 17 2.230918 -0.002796 0.001423 3 1 0.095580 1.025777 -0.154214 4 1 0.089130 -0.626660 -0.809344 5 1 0.085559 -0.366575 0.950542 6 8 -4.553213 0.102486 0.000933 7 1 -4.445574 -0.856031 0.001257 ---------------------------------------------------------- Rotational constants (GHZ): 124.6034706 0.9553542 0.9537928 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 76.3228973925 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.187D-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) = -574.546130396 A.U. after 9 cycles Convg = 0.2662D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10540757D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34516736 words. Actual scratch disk usage= 34085013 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 = 0.2222110374D-01 E2= -0.7336328614D-01 alpha-beta T2 = 0.1302153822D+00 E2= -0.4713525314D+00 beta-beta T2 = 0.2222110374D-01 E2= -0.7336328614D-01 ANorm= 0.1083816216D+01 E2 = -0.6180791036D+00 EUMP2 = -0.57516420949966D+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= 7.41D-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 0.000022259 0.000007931 -0.001884948 2 17 -0.000000506 0.000000003 0.000019000 3 1 0.000001122 0.000000801 0.000013551 4 1 -0.000001150 -0.000000603 0.000014737 5 1 -0.000000205 0.000001589 0.000014392 6 8 -0.000021732 -0.000009191 0.001823475 7 1 0.000000211 -0.000000531 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001884948 RMS 0.000572388 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000019( 1) 3 H 1 -0.000003( 2) 2 -0.000027( 9) 4 H 1 -0.000004( 3) 2 -0.000029( 10) 3 0.000001( 16) 0 5 H 1 -0.000003( 4) 2 -0.000029( 11) 3 0.000001( 17) 0 X 1 0.000000( 5) 2 0.000000( 12) 3 -0.000001( 18) 0 6 O 1 -0.001823( 6) 6 0.000000( 13) 2 -0.000001( 19) 0 X 7 0.000000( 7) 1 0.000000( 14) 6 -0.000001( 20) 0 7 H 7 0.000000( 8) 8 0.000001( 15) 1 0.000000( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001823421 RMS 0.000398072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 21 24 25 26 27 28 29 32 31 33 34 35 Trust test= 1.44D+00 RLast= 1.95D-02 DXMaxT set to 5.00D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60908 hox -0.03129 0.00536 hcclh1 -0.03204 0.00174 0.25531 hcclh2 0.04204 -0.00354 -0.10787 0.25388 ocxcl -0.00068 0.03220 0.03249 0.01336 0.55059 hoxc 0.01131 0.00055 0.00136 0.00205 0.02495 ccl 0.00239 -0.00740 -0.00334 -0.00261 -0.00904 ch1 -0.00037 0.00146 0.00051 0.00039 0.00191 ch2 -0.00038 0.00190 0.00068 0.00055 0.00187 ch3 -0.00041 0.00094 0.00037 0.00029 0.00228 ho -0.00178 0.00067 0.00030 -0.00014 0.01055 hccl1 0.15795 0.00193 -0.06204 0.06842 0.00793 hccl2 -0.08430 0.00743 -0.00157 -0.06269 -0.13785 hccl3 -0.07566 0.02551 0.06988 -0.00046 0.13769 CO 0.00000 0.00003 0.00001 0.00002 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.00140 ccl 0.00083 0.26063 ch1 -0.00016 -0.00140 0.40160 ch2 -0.00022 -0.00089 0.00275 0.40141 ch3 -0.00005 -0.00136 0.00278 0.00270 0.40147 ho 0.00045 -0.01099 0.00190 0.00177 0.00167 hccl1 0.00169 0.01424 -0.00352 -0.00372 -0.00343 hccl2 -0.01008 0.01421 -0.00314 -0.00330 -0.00304 hccl3 0.00255 0.01395 -0.00342 -0.00378 -0.00320 CO -0.00001 0.00041 -0.00036 -0.00036 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.49106 hccl1 -0.00587 0.40157 hccl2 -0.00790 0.04238 0.40542 hccl3 -0.00230 0.03717 0.03863 0.39436 CO 0.00002 0.00013 0.00014 0.00009 0.00296 Eigenvalues --- 0.00000 0.00069 0.12547 0.21102 0.25119 Eigenvalues --- 0.26044 0.37723 0.39874 0.39876 0.40565 Eigenvalues --- 0.47649 0.49874 0.68416 0.744591000.00000 RFO step: Lambda=-2.13290584D-06. Quartic linear search produced a step of 1.18402. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.58260 0.00000 -0.00023 0.00053 0.00031 1.58291 hox 0.19577 0.00000 0.00386 -0.00790 -0.00404 0.19173 hcclh1 2.09382 0.00000 -0.00003 0.00009 0.00006 2.09387 hcclh2 -2.09386 0.00000 -0.00004 0.00009 0.00006 -2.09380 ocxcl 3.14688 0.00000 -0.00126 0.00276 0.00151 3.14839 hoxc 0.83713 0.00000 0.02276 -0.05107 -0.02831 0.80883 ccl 3.37327 0.00002 0.00010 0.00004 0.00014 3.37341 ch1 2.05303 0.00000 -0.00001 -0.00001 -0.00002 2.05302 ch2 2.05314 0.00000 -0.00001 0.00000 -0.00002 2.05312 ch3 2.05311 0.00000 -0.00001 0.00000 -0.00002 2.05309 ho 1.82272 0.00000 0.00000 0.00000 0.00000 1.82272 hccl1 1.90578 -0.00003 -0.00008 -0.00001 -0.00009 1.90569 hccl2 1.90353 -0.00003 -0.00007 -0.00006 -0.00013 1.90340 hccl3 1.90407 -0.00003 -0.00008 -0.00003 -0.00012 1.90396 CO 9.44863 -0.00182 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.028307 0.001800 NO RMS Displacement 0.007394 0.001200 NO Predicted change in Energy=-5.616964D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.785131( 1) 3 3 H 1 1.086409( 2) 2 109.188( 9) 4 4 H 1 1.086464( 3) 2 109.057( 10) 3 119.970( 16) 0 5 5 H 1 1.086449( 4) 2 109.089( 11) 3 -119.966( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 5.000000( 6) 6 90.694( 13) 2 180.389( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964540( 8) 8 10.985( 15) 1 46.342( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.785131 3 1 1.026052 0.000000 -0.357072 4 1 -0.512995 -0.889606 -0.354739 5 1 -0.512828 0.889460 -0.355301 6 -1 -1.000000 0.000000 0.000000 7 8 0.060572 0.033970 -4.999518 8 -1 -0.939355 0.034052 -5.011632 9 1 -0.887761 -0.099788 -4.885016 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.785131 0.000000 3 H 1.086409 2.375252 0.000000 4 H 1.086464 2.373522 1.777659 0.000000 5 H 1.086449 2.373939 1.777441 1.779067 0.000000 6 X 1.000000 2.046141 2.057277 1.074436 1.074577 7 O 5.000000 6.785004 4.741899 4.770319 4.757036 8 X 5.099020 6.861453 5.052614 4.766716 4.753426 9 H 4.966030 6.729706 4.916799 4.613857 4.651613 6 7 8 9 6 X 0.000000 7 O 5.110885 0.000000 8 X 5.012114 1.000000 0.000000 9 H 4.887324 0.964540 0.191329 0.000000 Interatomic angles: Cl2-C1-H3=109.1882 Cl2-C1-H4=109.0569 H3-C1-H4=109.7931 Cl2-C1-H5=109.0886 H3-C1-H5=109.7741 H4-C1-H5=109.9192 Cl2-C1-X6= 90. H3-C1-X6=160.8118 H4-C1-X6= 61.8248 H5-C1-X6= 61.8344 Cl2-C1-O7=179.2042 H3-C1-O7= 70.1181 H4-C1-O7= 71.6275 H5-C1-O7= 70.9228 X6-C1-O7= 90.6941 C1-O7-X8= 90. C1-O7-H9= 82.4407 X8-O7-H9= 10.9855 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 0.445821 0.008057 -0.004767 2 17 2.230908 -0.002589 0.002039 3 1 0.095363 1.026195 -0.149193 4 1 0.090408 -0.621859 -0.815502 5 1 0.084609 -0.373594 0.946148 6 8 -4.553281 0.102590 0.001364 7 1 -4.444493 -0.855795 0.001577 ---------------------------------------------------------- Rotational constants (GHZ): 124.5960810 0.9553571 0.9537966 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 76.3221343629 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.188D-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) = -574.546131800 A.U. after 9 cycles Convg = 0.3951D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10635988D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34516736 words. Actual scratch disk usage= 34085013 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 = 0.2222110851D-01 E2= -0.7336290090D-01 alpha-beta T2 = 0.1302160258D+00 E2= -0.4713518905D+00 beta-beta T2 = 0.2222110851D-01 E2= -0.7336290090D-01 ANorm= 0.1083816517D+01 E2 = -0.6180776923D+00 EUMP2 = -0.57516420949247D+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= 4.25D-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 0.000022476 0.000016697 -0.001829606 2 17 0.000000403 -0.000001791 0.000001916 3 1 0.000000434 -0.000001703 0.000002174 4 1 0.000000146 -0.000000239 0.000001014 5 1 -0.000001059 0.000000018 0.000001217 6 8 -0.000019421 -0.000011946 0.001824359 7 1 -0.000002979 -0.000001037 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829606 RMS 0.000563876 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000002( 1) 3 H 1 0.000000( 2) 2 -0.000005( 9) 4 H 1 0.000000( 3) 2 -0.000002( 10) 3 0.000000( 16) 0 5 H 1 0.000000( 4) 2 -0.000003( 11) 3 -0.000002( 17) 0 X 1 0.000000( 5) 2 0.000000( 12) 3 -0.000001( 18) 0 6 O 1 -0.001823( 6) 6 0.000000( 13) 2 -0.000005( 19) 0 X 7 0.000000( 7) 1 0.000003( 14) 6 -0.000001( 20) 0 7 H 7 0.000003( 8) 8 -0.000001( 15) 1 0.000001( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001823469 RMS 0.000397919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 21 24 25 26 27 28 32 31 33 34 36 35 Trust test=-1.28D+00 RLast= 2.86D-02 DXMaxT set to 5.00D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60907 hox -0.03119 0.00737 hcclh1 -0.03192 0.00195 0.25478 hcclh2 0.04215 -0.00338 -0.10836 0.25343 ocxcl -0.00074 0.03337 0.03340 0.01418 0.55046 hoxc 0.01127 0.00018 0.00131 0.00201 0.02457 ccl 0.00264 -0.00844 -0.00494 -0.00408 -0.00699 ch1 -0.00039 0.00179 0.00077 0.00063 0.00172 ch2 -0.00041 0.00233 0.00104 0.00087 0.00163 ch3 -0.00043 0.00120 0.00055 0.00045 0.00211 ho -0.00179 0.00079 0.00040 -0.00004 0.01051 hccl1 0.15785 0.00511 -0.06025 0.07005 0.00723 hccl2 -0.08437 0.01055 0.00002 -0.06125 -0.13848 hccl3 -0.07588 0.02906 0.07251 0.00193 0.13618 CO 0.00000 0.00003 0.00002 0.00003 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.00146 ccl 0.00124 0.25608 ch1 -0.00025 -0.00073 0.40152 ch2 -0.00033 0.00001 0.00264 0.40128 ch3 -0.00013 -0.00088 0.00272 0.00262 0.40143 ho 0.00045 -0.01074 0.00187 0.00173 0.00165 hccl1 0.00085 0.01849 -0.00397 -0.00429 -0.00381 hccl2 -0.01089 0.01800 -0.00354 -0.00380 -0.00337 hccl3 0.00163 0.02041 -0.00417 -0.00475 -0.00380 CO -0.00001 0.00042 -0.00036 -0.00036 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.49105 hccl1 -0.00598 0.39958 hccl2 -0.00800 0.04060 0.40382 hccl3 -0.00252 0.03340 0.03526 0.38776 CO 0.00002 0.00012 0.00014 0.00009 0.00296 Eigenvalues --- 0.00001 0.00185 0.12352 0.21082 0.24849 Eigenvalues --- 0.25721 0.37721 0.39873 0.39876 0.40493 Eigenvalues --- 0.47196 0.49735 0.68366 0.744591000.00000 RFO step: Lambda=-2.32097122D-08. Quartic linear search produced a step of -0.82694. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.58291 0.00000 -0.00025 -0.00015 -0.00040 1.58251 hox 0.19173 0.00000 0.00334 0.00743 0.01077 0.20250 hcclh1 2.09387 0.00000 -0.00005 0.00005 0.00000 2.09387 hcclh2 -2.09380 0.00000 -0.00005 0.00003 -0.00002 -2.09382 ocxcl 3.14839 -0.00001 -0.00125 -0.00169 -0.00294 3.14545 hoxc 0.80883 0.00000 0.02341 0.02825 0.05166 0.86049 ccl 3.37341 0.00000 -0.00011 0.00015 0.00004 3.37345 ch1 2.05302 0.00000 0.00001 -0.00002 0.00000 2.05301 ch2 2.05312 0.00000 0.00001 -0.00003 -0.00001 2.05311 ch3 2.05309 0.00000 0.00001 -0.00001 0.00000 2.05309 ho 1.82272 0.00000 0.00000 0.00000 0.00000 1.82272 hccl1 1.90569 0.00000 0.00007 -0.00011 -0.00003 1.90566 hccl2 1.90340 0.00000 0.00011 -0.00008 0.00003 1.90343 hccl3 1.90396 0.00000 0.00010 -0.00017 -0.00008 1.90388 CO 9.44863 -0.00182 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.051662 0.001800 NO RMS Displacement 0.013647 0.001200 NO Predicted change in Energy=-1.898783D-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 Cl 1 1.785152( 1) 3 3 H 1 1.086406( 2) 2 109.186( 9) 4 4 H 1 1.086458( 3) 2 109.058( 10) 3 119.970( 16) 0 5 5 H 1 1.086449( 4) 2 109.084( 11) 3 -119.967( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 5.000000( 6) 6 90.671( 13) 2 180.221( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964541( 8) 8 11.603( 15) 1 49.302( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.785152 3 1 1.026062 0.000000 -0.357037 4 1 -0.512988 -0.889593 -0.354764 5 1 -0.512858 0.889476 -0.355220 6 -1 -1.000000 0.000000 0.000000 7 8 0.058552 0.019283 -4.999620 8 -1 -0.941380 0.019328 -5.011330 9 1 -0.887696 -0.128238 -4.884766 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.785152 0.000000 3 H 1.086406 2.375243 0.000000 4 H 1.086458 2.373558 1.777655 0.000000 5 H 1.086449 2.373896 1.777483 1.779069 0.000000 6 X 1.000000 2.046160 2.057281 1.074437 1.074549 7 O 5.000000 6.785052 4.742365 4.767326 4.759642 8 X 5.099020 6.861395 5.053083 4.763745 4.756065 9 H 4.966426 6.729952 4.917240 4.608794 4.657578 6 7 8 9 6 X 0.000000 7 O 5.110490 0.000000 8 X 5.011710 1.000000 0.000000 9 H 4.887739 0.964541 0.201683 0.000000 Interatomic angles: Cl2-C1-H3=109.1862 Cl2-C1-H4=109.0585 H3-C1-H4=109.7933 Cl2-C1-H5=109.0841 H3-C1-H5=109.7782 H4-C1-H5=109.9199 Cl2-C1-X6= 90. H3-C1-X6=160.8138 H4-C1-X6= 61.8251 H5-C1-X6= 61.8326 Cl2-C1-O7=179.2936 H3-C1-O7= 70.1429 H4-C1-O7= 71.4688 H5-C1-O7= 71.0611 X6-C1-O7= 90.671 C1-O7-X8= 90. C1-O7-H9= 82.4642 X8-O7-H9= 11.6026 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 0.445818 0.008794 -0.001902 2 17 2.230930 -0.002904 0.000816 3 1 0.095674 1.024862 -0.160909 4 1 0.088058 -0.633096 -0.802136 5 1 0.086727 -0.358196 0.955565 6 8 -4.553306 0.102383 0.000495 7 1 -4.444730 -0.856028 0.001056 ---------------------------------------------------------- Rotational constants (GHZ): 124.6080876 0.9553415 0.9537801 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 76.3215898382 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.188D-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) = -574.546132617 A.U. after 9 cycles Convg = 0.5037D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10479957D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34516736 words. Actual scratch disk usage= 34085013 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 = 0.2222103590D-01 E2= -0.7336270855D-01 alpha-beta T2 = 0.1302159537D+00 E2= -0.4713514769D+00 beta-beta T2 = 0.2222103590D-01 E2= -0.7336270855D-01 ANorm= 0.1083816417D+01 E2 = -0.6180768940D+00 EUMP2 = -0.57516420951058D+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= 3.82D-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 0.000020201 0.000016329 -0.001814817 2 17 0.000001101 -0.000001982 -0.000002782 3 1 0.000000322 -0.000003911 -0.000000947 4 1 0.000000800 -0.000001831 -0.000000764 5 1 -0.000000984 -0.000001941 -0.000003953 6 8 -0.000019971 -0.000005931 0.001824044 7 1 -0.000001469 -0.000000733 -0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824044 RMS 0.000561540 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000003( 1) 3 H 1 0.000001( 2) 2 0.000002( 9) 4 H 1 0.000001( 3) 2 0.000001( 10) 3 -0.000003( 16) 0 5 H 1 0.000000( 4) 2 0.000008( 11) 3 -0.000004( 17) 0 X 1 0.000000( 5) 2 0.000001( 12) 3 -0.000001( 18) 0 6 O 1 -0.001823( 6) 6 0.000001( 13) 2 0.000004( 19) 0 X 7 0.000000( 7) 1 0.000002( 14) 6 -0.000001( 20) 0 7 H 7 0.000001( 8) 8 0.000000( 15) 1 0.000000( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001823403 RMS 0.000397907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 22 23 24 25 26 27 28 29 32 33 34 36 35 37 Trust test= 5.75D-01 RLast= 2.43D-02 DXMaxT set to 5.00D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60902 hox -0.03164 0.00577 hcclh1 -0.03185 0.00316 0.25476 hcclh2 0.04221 -0.00229 -0.10838 0.25341 ocxcl -0.00090 0.03041 0.03348 0.01426 0.55069 hoxc 0.01134 0.00035 0.00113 0.00187 0.02518 ccl 0.00281 -0.00560 -0.00506 -0.00419 -0.00684 ch1 -0.00043 0.00124 0.00080 0.00065 0.00172 ch2 -0.00046 0.00149 0.00107 0.00091 0.00164 ch3 -0.00045 0.00092 0.00057 0.00047 0.00210 ho -0.00181 0.00046 0.00042 -0.00003 0.01052 hccl1 0.15760 0.00116 -0.06003 0.07025 0.00733 hccl2 -0.08457 0.00742 0.00021 -0.06107 -0.13838 hccl3 -0.07626 0.02280 0.07279 0.00219 0.13627 CO 0.00000 0.00002 0.00002 0.00003 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.00146 ccl 0.00062 0.25563 ch1 -0.00013 -0.00066 0.40151 ch2 -0.00016 0.00011 0.00263 0.40126 ch3 -0.00007 -0.00082 0.00271 0.00261 0.40142 ho 0.00048 -0.01072 0.00187 0.00173 0.00165 hccl1 0.00181 0.01903 -0.00402 -0.00435 -0.00386 hccl2 -0.01008 0.01849 -0.00358 -0.00386 -0.00341 hccl3 0.00293 0.02115 -0.00425 -0.00485 -0.00387 CO -0.00001 0.00042 -0.00036 -0.00036 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.49105 hccl1 -0.00600 0.39935 hccl2 -0.00801 0.04041 0.40365 hccl3 -0.00254 0.03298 0.03491 0.38706 CO 0.00002 0.00012 0.00014 0.00009 0.00296 Eigenvalues --- 0.00001 0.00161 0.12323 0.21078 0.24788 Eigenvalues --- 0.25684 0.37721 0.39872 0.39876 0.40478 Eigenvalues --- 0.47099 0.49711 0.68353 0.744581000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.08666. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.58251 0.00000 0.00001 -0.00010 -0.00009 1.58241 hox 0.20250 0.00000 -0.00058 0.00136 0.00077 0.20328 hcclh1 2.09387 0.00000 0.00000 -0.00004 -0.00005 2.09383 hcclh2 -2.09382 0.00000 0.00000 -0.00004 -0.00005 -2.09387 ocxcl 3.14545 0.00000 0.00012 -0.00051 -0.00038 3.14507 hoxc 0.86049 0.00000 -0.00202 0.00952 0.00750 0.86798 ccl 3.37345 0.00000 -0.00002 -0.00001 -0.00003 3.37342 ch1 2.05301 0.00000 0.00000 0.00000 0.00000 2.05301 ch2 2.05311 0.00000 0.00000 0.00000 0.00001 2.05311 ch3 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 ho 1.82272 0.00000 0.00000 0.00000 0.00000 1.82272 hccl1 1.90566 0.00000 0.00001 0.00000 0.00001 1.90567 hccl2 1.90343 0.00000 0.00001 0.00001 0.00001 1.90344 hccl3 1.90388 0.00001 0.00002 0.00003 0.00005 1.90392 CO 9.44863 -0.00182 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.007496 0.001800 NO RMS Displacement 0.001948 0.001200 NO Predicted change in Energy=-8.935152D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.785137( 1) 3 3 H 1 1.086408( 2) 2 109.187( 9) 4 4 H 1 1.086461( 3) 2 109.059( 10) 3 119.967( 16) 0 5 5 H 1 1.086450( 4) 2 109.087( 11) 3 -119.970( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 5.000000( 6) 6 90.666( 13) 2 180.199( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964542( 8) 8 11.647( 15) 1 49.732( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.785137 3 1 1.026061 0.000000 -0.357047 4 1 -0.512944 -0.889616 -0.354780 5 1 -0.512891 0.889439 -0.355267 6 -1 -1.000000 0.000000 0.000000 7 8 0.058090 0.017372 -4.999632 8 -1 -0.941842 0.017412 -5.011250 9 1 -0.887991 -0.131604 -4.885272 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.785137 0.000000 3 H 1.086408 2.375237 0.000000 4 H 1.086461 2.373557 1.777627 0.000000 5 H 1.086450 2.373919 1.777492 1.779055 0.000000 6 X 1.000000 2.046146 2.057281 1.074481 1.074519 7 O 5.000000 6.785040 4.742454 4.766902 4.759900 8 X 5.099020 6.861359 5.053173 4.763336 4.756323 9 H 4.967064 6.730542 4.917900 4.608752 4.658774 6 7 8 9 6 X 0.000000 7 O 5.110399 0.000000 8 X 5.011618 1.000000 0.000000 9 H 4.888328 0.964542 0.202426 0.000000 Interatomic angles: Cl2-C1-H3=109.1868 Cl2-C1-H4=109.0593 H3-C1-H4=109.7904 Cl2-C1-H5=109.0867 H3-C1-H5=109.7788 H4-C1-H5=109.9182 Cl2-C1-X6= 90. H3-C1-X6=160.8132 H4-C1-X6= 61.8277 H5-C1-X6= 61.8306 Cl2-C1-O7=179.3052 H3-C1-O7= 70.1477 H4-C1-O7= 71.4463 H5-C1-O7= 71.0748 X6-C1-O7= 90.6657 C1-O7-X8= 90. C1-O7-H9= 82.5022 X8-O7-H9= 11.6469 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 0.445846 0.008934 -0.001538 2 17 2.230942 -0.002968 0.000664 3 1 0.095763 1.024791 -0.162037 4 1 0.087756 -0.634131 -0.800685 5 1 0.086951 -0.356547 0.956581 6 8 -4.553281 0.102358 0.000390 7 1 -4.445309 -0.856122 0.000961 ---------------------------------------------------------- Rotational constants (GHZ): 124.6061605 0.9553350 0.9537733 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 76.3215945673 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.188D-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) = -574.546132491 A.U. after 8 cycles Convg = 0.3320D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10451602D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 34516736 words. Actual scratch disk usage= 34085013 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 = 0.2222100304D-01 E2= -0.7336275232D-01 alpha-beta T2 = 0.1302157196D+00 E2= -0.4713515168D+00 beta-beta T2 = 0.2222100304D-01 E2= -0.7336275232D-01 ANorm= 0.1083816279D+01 E2 = -0.6180770214D+00 EUMP2 = -0.57516420951202D+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= 3.02D-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 0.000020705 0.000008450 -0.001826684 2 17 0.000000333 0.000000081 0.000001003 3 1 0.000000020 -0.000001284 0.000000798 4 1 0.000000096 -0.000000721 0.000001673 5 1 -0.000000019 -0.000000699 -0.000000047 6 8 -0.000021594 -0.000005414 0.001823658 7 1 0.000000459 -0.000000413 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826684 RMS 0.000563303 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000001( 1) 3 H 1 0.000000( 2) 2 -0.000002( 9) 4 H 1 0.000000( 3) 2 -0.000004( 10) 3 -0.000001( 16) 0 5 H 1 -0.000001( 4) 2 0.000000( 11) 3 -0.000001( 17) 0 X 1 0.000000( 5) 2 0.000001( 12) 3 -0.000001( 18) 0 6 O 1 -0.001823( 6) 6 0.000001( 13) 2 0.000005( 19) 0 X 7 0.000000( 7) 1 0.000001( 14) 6 -0.000001( 20) 0 7 H 7 0.000000( 8) 8 0.000000( 15) 1 0.000000( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001823388 RMS 0.000397899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 23 24 25 26 27 28 29 32 33 34 36 35 37 38 Trust test= 1.61D+00 RLast= 7.55D-03 DXMaxT set to 5.00D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60901 hox -0.03177 0.00541 hcclh1 -0.03182 0.00344 0.25471 hcclh2 0.04223 -0.00205 -0.10843 0.25336 ocxcl -0.00094 0.02982 0.03360 0.01437 0.55077 hoxc 0.01127 0.00035 0.00116 0.00190 0.02486 ccl 0.00288 -0.00489 -0.00520 -0.00433 -0.00659 ch1 -0.00044 0.00111 0.00083 0.00068 0.00170 ch2 -0.00048 0.00130 0.00111 0.00094 0.00162 ch3 -0.00045 0.00086 0.00058 0.00049 0.00208 ho -0.00182 0.00041 0.00043 -0.00002 0.01051 hccl1 0.15752 0.00017 -0.05983 0.07043 0.00729 hccl2 -0.08465 0.00659 0.00038 -0.06092 -0.13842 hccl3 -0.07639 0.02133 0.07309 0.00246 0.13615 CO 0.00000 0.00001 0.00002 0.00003 0.00002 hoxc ccl ch1 ch2 ch3 hoxc 0.00142 ccl 0.00045 0.25516 ch1 -0.00010 -0.00058 0.40150 ch2 -0.00013 0.00021 0.00261 0.40124 ch3 -0.00002 -0.00076 0.00270 0.00260 0.40141 ho 0.00052 -0.01068 0.00187 0.00173 0.00165 hccl1 0.00208 0.01954 -0.00407 -0.00442 -0.00390 hccl2 -0.00968 0.01893 -0.00363 -0.00391 -0.00346 hccl3 0.00310 0.02190 -0.00434 -0.00496 -0.00394 CO 0.00000 0.00042 -0.00036 -0.00036 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.49105 hccl1 -0.00601 0.39912 hccl2 -0.00803 0.04020 0.40347 hccl3 -0.00257 0.03255 0.03454 0.38630 CO 0.00002 0.00012 0.00013 0.00009 0.00296 Eigenvalues --- 0.00001 0.00149 0.12297 0.21075 0.24737 Eigenvalues --- 0.25660 0.37721 0.39872 0.39876 0.40468 Eigenvalues --- 0.47036 0.49697 0.68345 0.744581000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.03853. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.58241 0.00000 0.00000 0.00000 0.00001 1.58242 hox 0.20328 0.00000 -0.00003 0.00017 0.00014 0.20342 hcclh1 2.09383 0.00000 0.00000 -0.00001 -0.00001 2.09382 hcclh2 -2.09387 0.00000 0.00000 -0.00001 -0.00001 -2.09387 ocxcl 3.14507 0.00001 0.00001 -0.00002 -0.00001 3.14506 hoxc 0.86798 0.00000 -0.00029 0.00046 0.00018 0.86816 ccl 3.37342 0.00000 0.00000 0.00001 0.00001 3.37343 ch1 2.05301 0.00000 0.00000 0.00000 0.00000 2.05301 ch2 2.05311 0.00000 0.00000 0.00000 0.00000 2.05311 ch3 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 ho 1.82272 0.00000 0.00000 0.00000 0.00000 1.82272 hccl1 1.90567 0.00000 0.00000 -0.00001 -0.00001 1.90566 hccl2 1.90344 0.00000 0.00000 -0.00001 -0.00001 1.90344 hccl3 1.90392 0.00000 0.00000 0.00000 0.00000 1.90392 CO 9.44863 -0.00182 0.00000 0.00000 0.00000 9.44863 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-5.386079D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ocx 90.6657 -DE/DX = 0. ! ! hox 11.6469 -DE/DX = 0. ! ! hcclh1 119.9674 -DE/DX = 0. ! ! hcclh2 -119.9697 -DE/DX = 0. ! ! ocxcl 180.1991 -DE/DX = 0. ! ! hoxc 49.7318 -DE/DX = 0. ! ! ccl 1.7851 -DE/DX = 0. ! ! ch1 1.0864 -DE/DX = 0. ! ! ch2 1.0865 -DE/DX = 0. ! ! ch3 1.0865 -DE/DX = 0. ! ! ho 0.9645 -DE/DX = 0. ! ! hccl1 109.1868 -DE/DX = 0. ! ! hccl2 109.0593 -DE/DX = 0. ! ! hccl3 109.0867 -DE/DX = 0. ! ! CO 5. -DE/DX = -0.0018 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.785137( 1) 3 3 H 1 1.086408( 2) 2 109.187( 9) 4 4 H 1 1.086461( 3) 2 109.059( 10) 3 119.967( 16) 0 5 5 H 1 1.086450( 4) 2 109.087( 11) 3 -119.970( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 5.000000( 6) 6 90.666( 13) 2 180.199( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964542( 8) 8 11.647( 15) 1 49.732( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.785137 3 1 1.026061 0.000000 -0.357047 4 1 -0.512944 -0.889616 -0.354780 5 1 -0.512891 0.889439 -0.355267 6 -1 -1.000000 0.000000 0.000000 7 8 0.058090 0.017372 -4.999632 8 -1 -0.941842 0.017412 -5.011250 9 1 -0.887991 -0.131604 -4.885272 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.785137 0.000000 3 H 1.086408 2.375237 0.000000 4 H 1.086461 2.373557 1.777627 0.000000 5 H 1.086450 2.373919 1.777492 1.779055 0.000000 6 X 1.000000 2.046146 2.057281 1.074481 1.074519 7 O 5.000000 6.785040 4.742454 4.766902 4.759900 8 X 5.099020 6.861359 5.053173 4.763336 4.756323 9 H 4.967064 6.730542 4.917900 4.608752 4.658774 6 7 8 9 6 X 0.000000 7 O 5.110399 0.000000 8 X 5.011618 1.000000 0.000000 9 H 4.888328 0.964542 0.202426 0.000000 Interatomic angles: Cl2-C1-H3=109.1868 Cl2-C1-H4=109.0593 H3-C1-H4=109.7904 Cl2-C1-H5=109.0867 H3-C1-H5=109.7788 H4-C1-H5=109.9182 Cl2-C1-X6= 90. H3-C1-X6=160.8132 H4-C1-X6= 61.8277 H5-C1-X6= 61.8306 Cl2-C1-O7=179.3052 H3-C1-O7= 70.1477 H4-C1-O7= 71.4463 H5-C1-O7= 71.0748 X6-C1-O7= 90.6657 C1-O7-X8= 90. C1-O7-H9= 82.5022 X8-O7-H9= 11.6469 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 0.445846 0.008934 -0.001538 2 17 2.230942 -0.002968 0.000664 3 1 0.095763 1.024791 -0.162037 4 1 0.087756 -0.634131 -0.800685 5 1 0.086951 -0.356547 0.956581 6 8 -4.553281 0.102358 0.000390 7 1 -4.445309 -0.856122 0.000961 ---------------------------------------------------------- Rotational constants (GHZ): 124.6061605 0.9553350 0.9537733 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,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 76.3215945673 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.73709 -20.19124 -11.19305 -10.46372 -7.93202 Alpha occ. eigenvalues -- -7.92927 -7.92927 -1.03961 -0.90974 -0.81930 Alpha occ. eigenvalues -- -0.51901 -0.51845 -0.45648 -0.34917 -0.34905 Alpha occ. eigenvalues -- -0.25775 -0.11625 -0.11524 Alpha virt. eigenvalues -- 0.15659 0.18806 0.19760 0.19817 0.23736 Alpha virt. eigenvalues -- 0.23868 0.26262 0.31773 0.35962 0.36025 Alpha virt. eigenvalues -- 0.36108 0.40396 0.44334 0.47427 0.48700 Alpha virt. eigenvalues -- 0.50159 0.57656 0.62252 0.62298 0.66409 Alpha virt. eigenvalues -- 0.69872 0.69873 0.77283 0.88475 0.88550 Alpha virt. eigenvalues -- 0.92535 0.98712 1.12628 1.15325 1.15340 Alpha virt. eigenvalues -- 1.24753 1.24754 1.25337 1.49212 1.49228 Alpha virt. eigenvalues -- 1.49880 1.53591 1.58934 1.61854 1.78996 Alpha virt. eigenvalues -- 1.87329 1.87350 1.89614 1.92913 1.93112 Alpha virt. eigenvalues -- 2.07884 2.07921 2.08194 2.35930 2.52605 Alpha virt. eigenvalues -- 2.52664 2.66953 2.76932 2.76957 2.83317 Alpha virt. eigenvalues -- 2.86640 2.87940 2.88109 2.95673 2.95765 Alpha virt. eigenvalues -- 3.08004 3.23676 3.57829 3.57919 3.71515 Alpha virt. eigenvalues -- 3.88601 3.88610 4.21068 4.21216 4.58708 Alpha virt. eigenvalues -- 5.86451 5.89004 6.36618 10.52058 25.11197 Alpha virt. eigenvalues -- 26.80487 26.80492 27.27391 51.87625 219.37469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.227232 0.096716 0.397865 0.397259 0.397388 0.011839 2 Cl 0.096716 17.054195 -0.045982 -0.047697 -0.047395 0.001456 3 H 0.397865 -0.045982 0.513338 -0.021957 -0.021787 -0.000370 4 H 0.397259 -0.047697 -0.021957 0.523058 -0.022658 -0.000545 5 H 0.397388 -0.047395 -0.021787 -0.022658 0.520942 -0.000542 6 O 0.011839 0.001456 -0.000370 -0.000545 -0.000542 8.919817 7 H 0.001123 0.000092 0.000004 -0.000035 -0.000027 0.169092 7 1 C 0.001123 2 Cl 0.000092 3 H 0.000004 4 H -0.000035 5 H -0.000027 6 O 0.169092 7 H 0.713743 Total atomic charges: 1 1 C -0.529422 2 Cl -0.011384 3 H 0.178890 4 H 0.172575 5 H 0.174079 6 O -1.100747 7 H 0.116009 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003878 2 Cl -0.011384 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 O -0.984738 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 1127.7984 Charge= -1.0000 electrons Dipole moment (Debye): X= 18.9679 Y= -1.7371 Z= -0.0035 Tot= 19.0473 Quadrupole moment (Debye-Ang): XX= -136.2811 YY= -27.7956 ZZ= -29.9212 XY= 7.8895 XZ= 0.0026 YZ= -0.0039 Octapole moment (Debye-Ang**2): XXX= 479.8620 YYY= -0.7534 ZZZ= 0.3888 XYY= 1.0975 XXY= -35.1514 XXZ= -0.0200 XZZ= 10.7202 YZZ= -1.2671 YYZ= -0.3958 XYZ= 0.0093 Hexadecapole moment (Debye-Ang**3): XXXX= -3720.4561 YYYY= -41.0432 ZZZZ= -42.3418 XXXY= 159.0396 XXXZ= 0.1519 YYYX= 7.1365 YYYZ= -0.0235 ZZZX= 0.0277 ZZZY= 0.0062 XXYY= -239.9710 XXZZ= -283.7476 YYZZ= -14.0946 XXYZ= -0.0413 YYXZ= -0.0235 ZZXY= 2.2651 N-N= 7.632159456725D+01 E-N=-1.524566760693D+03 KE= 5.744826696566D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\26-Feb-1 998\1\\# MP2(FULL)/6-311+G** OPT=Z-MATRIX\\MP2(full)/6-311+G**, SN2(Me Cl by hydroxide)\\-1,1\C\Cl,1,ccl\H,1,ch1,2,hccl1\H,1,ch2,2,hccl2,3,hc clh1,0\H,1,ch3,2,hccl3,3,hcclh2,0\X,1,1.,2,90.,3,180.,0\O,1,CO,6,ocx,2 ,ocxcl,0\X,7,1.,1,90.,6,0.,0\H,7,ho,8,hox,1,hoxc,0\\ocx=90.66568154\ho x=11.64690037\hcclh1=119.96736051\hcclh2=-119.96970779\ocxcl=180.19907 794\hoxc=49.73181014\ccl=1.7851371\ch1=1.0864085\ch2=1.08646092\ch3=1. 08645039\ho=0.96454228\hccl1=109.186766\hccl2=109.05931441\hccl3=109.0 8667703\CO=5.\\Version=SGI-G94RevC.3\HF=-574.5461325\MP2=-575.1642095\ RMSD=3.320e-09\RMSF=5.633e-04\Dipole=-0.6166952,-0.1078886,7.4998265\P G=C01 [X(C1H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 1 hours 11 minutes 8.5 seconds. File lengths (MBytes): RWF= 271 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94