Entering Gaussian System, Link 0=g94 Input=path1_25.com Output=path1_25.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-10687.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 10689. 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_25 %mem=16000000 %rwf=/itchy-tmp/path1_25 %d2e=/itchy-tmp/path1_25 %int=/itchy-tmp/path1_25 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_25.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 11 12 13 14 15 17 16 18 19 20 21 22 23 24 25 Trust test= 1.44D+00 RLast= 6.26D-03 DXMaxT set to 1.98D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.43004 hox -0.01918 0.00879 hcclh1 -0.01225 -0.00096 0.24927 hcclh2 0.03830 -0.00187 -0.10821 0.25485 ocxcl 0.02946 0.00086 -0.01969 -0.00552 0.03285 hoxc 0.14492 -0.01159 -0.01336 0.01432 0.01798 ccl 0.05790 0.00257 -0.00401 0.00626 -0.00478 ch1 -0.01230 0.00134 0.00089 -0.00255 0.00325 ch2 -0.01159 -0.00142 0.00036 -0.00247 -0.00073 ch3 -0.01424 -0.00062 0.00144 -0.00243 0.01047 ho 0.00758 0.00049 -0.00034 0.00220 0.00003 hccl1 0.08094 -0.01239 -0.06082 0.06144 0.02203 hccl2 -0.09166 0.00384 0.00420 -0.06461 0.02289 hccl3 -0.10053 0.00120 0.05579 -0.01559 -0.00596 CO -0.00253 -0.00007 -0.00117 -0.00092 0.00392 hoxc ccl ch1 ch2 ch3 hoxc 0.06751 ccl 0.00160 0.23292 ch1 0.00066 -0.00091 0.40599 ch2 -0.00012 -0.00036 0.00683 0.40515 ch3 0.00067 0.00014 0.00765 0.00722 0.40669 ho -0.00020 0.00465 -0.00507 -0.00483 -0.00563 hccl1 0.05782 0.04761 0.00236 0.00177 0.00100 hccl2 -0.02421 0.02752 0.00863 0.00899 0.00521 hccl3 -0.01119 0.01010 0.00455 0.00269 0.00692 CO 0.00221 0.00743 0.00260 0.00234 0.00235 ho hccl1 hccl2 hccl3 CO ho 0.47937 hccl1 -0.00624 0.35829 hccl2 -0.01157 0.02756 0.35774 hccl3 -0.00649 0.02093 0.05495 0.37499 CO -0.00304 -0.00288 -0.00282 -0.00283 0.03597 Eigenvalues --- 0.00440 0.01229 0.02457 0.13043 0.19978 Eigenvalues --- 0.21679 0.32807 0.36300 0.39873 0.39902 Eigenvalues --- 0.41431 0.44287 0.48387 0.646301000.00000 RFO step: Lambda=-6.98574394D-07. Quartic linear search produced a step of 2.00948. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.71772 -0.00045 -0.00304 0.00023 -0.00281 1.71491 hox 1.31406 0.00007 0.00941 -0.00416 0.00525 1.31931 hcclh1 2.08826 0.00002 0.00038 -0.00027 0.00011 2.08838 hcclh2 -2.09707 -0.00005 0.00022 -0.00019 0.00002 -2.09704 ocxcl 2.95497 -0.00002 -0.00124 0.00042 -0.00082 2.95415 hoxc 3.58118 -0.00009 0.00759 -0.00367 0.00392 3.58510 ccl 3.46505 -0.00007 0.00064 -0.00061 0.00003 3.46508 ch1 2.04208 0.00002 -0.00010 0.00009 -0.00001 2.04207 ch2 2.04234 0.00002 -0.00004 0.00005 0.00000 2.04234 ch3 2.04626 0.00002 -0.00005 0.00004 -0.00001 2.04625 ho 1.82151 -0.00001 0.00001 -0.00002 -0.00001 1.82151 hccl1 1.90464 -0.00008 -0.00054 0.00033 -0.00021 1.90443 hccl2 1.89830 0.00012 -0.00007 0.00022 0.00015 1.89845 hccl3 1.87149 0.00017 -0.00043 0.00057 0.00014 1.87163 CO 4.72431 0.00564 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.005252 0.001800 NO RMS Displacement 0.001855 0.001200 NO Predicted change in Energy=-8.927037D-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 1.833644( 1) 3 3 H 1 1.080620( 2) 2 109.116( 9) 4 4 H 1 1.080762( 3) 2 108.773( 10) 3 119.655( 16) 0 5 5 H 1 1.082829( 4) 2 107.236( 11) 3 -120.152( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.500000( 6) 6 98.257( 13) 2 169.260( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963901( 8) 8 75.591( 15) 1 205.411( 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 1.833644 3 1 1.021034 0.000000 -0.353876 4 1 -0.506291 -0.889239 -0.347809 5 1 -0.519469 0.894272 -0.320857 6 -1 -1.000000 0.000000 0.000000 7 8 0.359037 -0.461044 -2.430747 8 -1 -0.630596 -0.487807 -2.571846 9 1 0.242769 -0.229385 -3.359144 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.833644 0.000000 3 H 1.080620 2.414074 0.000000 4 H 1.080762 2.409525 1.767344 0.000000 5 H 1.082829 2.389863 1.781562 1.783763 0.000000 6 X 1.000000 2.088600 2.051781 1.074925 1.064698 7 O 2.500000 4.304242 2.228048 2.295817 2.657120 8 X 2.692582 4.477047 2.808066 2.263391 2.643755 9 H 3.375708 5.203518 3.112869 3.172481 3.327882 6 7 8 9 6 X 0.000000 7 O 2.822778 0.000000 8 X 2.643635 1.000000 0.000000 9 H 3.589002 0.963901 1.203905 0.000000 Interatomic angles: Cl2-C1-H3=109.1156 Cl2-C1-H4=108.7729 H3-C1-H4=109.7088 Cl2-C1-H5=107.2363 H3-C1-H5=110.8698 H4-C1-H5=111.0645 Cl2-C1-X6= 90. H3-C1-X6=160.8844 H4-C1-X6= 62.0658 H5-C1-X6= 61.332 Cl2-C1-O7=166.4825 H3-C1-O7= 62.993 H4-C1-O7= 66.5866 H5-C1-O7= 86.1638 X6-C1-O7= 98.2571 C1-O7-X8= 90. C1-O7-H9=151.0261 X8-O7-H9= 75.591 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 -0.191239 0.166711 0.007819 2 17 1.629228 -0.052445 -0.003053 3 1 -0.618905 -0.384014 -0.817737 4 1 -0.581788 -0.213699 0.940989 5 1 -0.387395 1.226856 -0.092849 6 8 -2.674441 -0.122540 0.001165 7 1 -3.565828 0.242487 -0.034734 ---------------------------------------------------------- Rotational constants (GHZ): 126.3102303 2.2737289 2.2650987 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 90.1369636443 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.955D-04 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) = -574.559980550 A.U. after 10 cycles Convg = 0.1780D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702666 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 = 0.2244185867D-01 E2= -0.7401960001D-01 alpha-beta T2 = 0.1296162885D+00 E2= -0.4711152861D+00 beta-beta T2 = 0.2244185867D-01 E2= -0.7401960001D-01 ANorm= 0.1083743515D+01 E2 = -0.6191544862D+00 EUMP2 = -0.57517913503650D+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= 2.46D-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 -0.000649961 0.001019163 0.005662670 2 17 -0.000064805 -0.000008461 -0.000069024 3 1 0.000031227 0.000021566 0.000031278 4 1 -0.000007389 0.000009901 -0.000062829 5 1 -0.000019567 -0.000019562 -0.000067738 6 8 0.000683792 -0.000956601 -0.005486700 7 1 0.000026703 -0.000066006 -0.000007657 ------------------------------------------------------------------- Cartesian Forces: Max 0.005662670 RMS 0.001759864 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000069( 1) 3 H 1 0.000019( 2) 2 -0.000081( 9) 4 H 1 0.000016( 3) 2 0.000125( 10) 3 0.000022( 16) 0 5 H 1 0.000013( 4) 2 0.000137( 11) 3 -0.000052( 17) 0 X 1 0.000000( 5) 2 -0.000416( 12) 3 0.000072( 18) 0 6 O 1 0.005633( 6) 6 -0.000422( 13) 2 -0.000030( 19) 0 X 7 0.000000( 7) 1 0.000048( 14) 6 -0.000011( 20) 0 7 H 7 -0.000012( 8) 8 0.000039( 15) 1 -0.000119( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005632781 RMS 0.001237370 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 11 12 13 14 15 17 16 18 19 20 21 22 23 24 25 26 Trust test= 1.31D+00 RLast= 7.19D-03 DXMaxT set to 1.98D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.34006 hox 0.03346 0.01119 hcclh1 -0.00996 -0.00378 0.24941 hcclh2 0.03147 0.00460 -0.10817 0.25453 ocxcl 0.01692 0.00398 -0.01926 -0.00684 0.03079 hoxc 0.15400 0.00955 -0.01496 0.01727 0.01480 ccl 0.06334 0.01359 -0.00455 0.00788 -0.00419 ch1 -0.01145 -0.00136 0.00081 -0.00266 0.00331 ch2 -0.01124 -0.00344 0.00031 -0.00258 -0.00068 ch3 -0.01402 -0.00265 0.00138 -0.00256 0.01044 ho 0.00633 0.00202 -0.00026 0.00217 -0.00010 hccl1 0.05718 -0.00204 -0.06084 0.05929 0.01754 hccl2 -0.08348 -0.01252 0.00419 -0.06493 0.02458 hccl3 -0.09024 -0.01944 0.05547 -0.01599 -0.00515 CO -0.00292 -0.00045 -0.00125 -0.00098 0.00384 hoxc ccl ch1 ch2 ch3 hoxc 0.08624 ccl 0.01418 0.23524 ch1 -0.00160 -0.00110 0.40602 ch2 -0.00201 -0.00043 0.00684 0.40515 ch3 -0.00116 0.00002 0.00768 0.00723 0.40671 ho 0.00075 0.00474 -0.00508 -0.00483 -0.00564 hccl1 0.05517 0.05108 0.00239 0.00163 0.00088 hccl2 -0.03613 0.02498 0.00875 0.00906 0.00534 hccl3 -0.02569 0.00763 0.00471 0.00277 0.00709 CO 0.00166 0.00774 0.00260 0.00233 0.00234 ho hccl1 hccl2 hccl3 CO ho 0.47937 hccl1 -0.00653 0.35041 hccl2 -0.01152 0.02846 0.35861 hccl3 -0.00644 0.02222 0.05589 0.37563 CO -0.00306 -0.00311 -0.00293 -0.00290 0.03597 Eigenvalues --- 0.00329 0.01202 0.02412 0.13037 0.19092 Eigenvalues --- 0.21495 0.32756 0.35033 0.39873 0.39901 Eigenvalues --- 0.41427 0.43989 0.48266 0.601261000.00000 RFO step: Lambda=-6.93559925D-07. Quartic linear search produced a step of 2.96430. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.71491 -0.00042 -0.00833 0.00183 -0.00651 1.70840 hox 1.31931 0.00004 0.01557 -0.00587 0.00970 1.32901 hcclh1 2.08838 0.00002 0.00034 -0.00027 0.00006 2.08844 hcclh2 -2.09704 -0.00005 0.00007 -0.00021 -0.00014 -2.09718 ocxcl 2.95415 -0.00003 -0.00244 -0.00039 -0.00283 2.95132 hoxc 3.58510 -0.00012 0.01162 -0.00487 0.00675 3.59185 ccl 3.46508 -0.00007 0.00009 -0.00025 -0.00016 3.46492 ch1 2.04207 0.00002 -0.00003 0.00004 0.00001 2.04209 ch2 2.04234 0.00002 0.00001 0.00001 0.00002 2.04236 ch3 2.04625 0.00001 -0.00002 0.00003 0.00001 2.04626 ho 1.82151 -0.00001 -0.00002 0.00000 -0.00001 1.82149 hccl1 1.90443 -0.00008 -0.00062 0.00026 -0.00036 1.90407 hccl2 1.89845 0.00012 0.00045 0.00013 0.00058 1.89903 hccl3 1.87163 0.00014 0.00041 -0.00008 0.00032 1.87195 CO 4.72431 0.00563 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.009702 0.001800 NO RMS Displacement 0.003566 0.001200 NO Predicted change in Energy=-1.803912D-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 1.833558( 1) 3 3 H 1 1.080627( 2) 2 109.095( 9) 4 4 H 1 1.080772( 3) 2 108.806( 10) 3 119.659( 16) 0 5 5 H 1 1.082836( 4) 2 107.255( 11) 3 -120.160( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.500000( 6) 6 97.884( 13) 2 169.098( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963893( 8) 8 76.147( 15) 1 205.798( 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 1.833558 3 1 1.021169 0.000000 -0.353510 4 1 -0.506251 -0.889039 -0.348405 5 1 -0.519546 0.894114 -0.321195 6 -1 -1.000000 0.000000 0.000000 7 8 0.342928 -0.468354 -2.431675 8 -1 -0.647620 -0.494297 -2.566371 9 1 0.229899 -0.232260 -3.359347 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.833558 0.000000 3 H 1.080627 2.413722 0.000000 4 H 1.080772 2.409905 1.767323 0.000000 5 H 1.082836 2.390048 1.781653 1.783410 0.000000 6 X 1.000000 2.088525 2.051851 1.074972 1.064632 7 O 2.500000 4.304552 2.235651 2.288689 2.655995 8 X 2.692582 4.474720 2.815304 2.257250 2.642897 9 H 3.375205 5.203178 3.116906 3.168446 3.325771 6 7 8 9 6 X 0.000000 7 O 2.817065 0.000000 8 X 2.637188 1.000000 0.000000 9 H 3.584942 0.963893 1.211410 0.000000 Interatomic angles: Cl2-C1-H3=109.0949 Cl2-C1-H4=108.8061 H3-C1-H4=109.7055 Cl2-C1-H5=107.2549 H3-C1-H5=110.8772 H4-C1-H5=111.0303 Cl2-C1-X6= 90. H3-C1-X6=160.9051 H4-C1-X6= 62.0684 H5-C1-X6= 61.3276 Cl2-C1-O7=166.5739 H3-C1-O7= 63.3963 H4-C1-O7= 66.2085 H5-C1-O7= 86.1002 X6-C1-O7= 97.8842 C1-O7-X8= 90. C1-O7-H9=150.9441 X8-O7-H9= 76.1469 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 -0.191253 0.165450 0.007121 2 17 1.629338 -0.052001 -0.002812 3 1 -0.615116 -0.364064 -0.834134 4 1 -0.585439 -0.239160 0.928519 5 1 -0.388267 1.227663 -0.066520 6 8 -2.674640 -0.122228 0.001339 7 1 -3.565283 0.244694 -0.033489 ---------------------------------------------------------- Rotational constants (GHZ): 126.5911097 2.2734704 2.2649190 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 90.1371144666 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.949D-04 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) = -574.559981013 A.U. after 10 cycles Convg = 0.5109D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702666 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 = 0.2244180518D-01 E2= -0.7401977040D-01 alpha-beta T2 = 0.1296159333D+00 E2= -0.4711164397D+00 beta-beta T2 = 0.2244180518D-01 E2= -0.7401977040D-01 ANorm= 0.1083743302D+01 E2 = -0.6191559805D+00 EUMP2 = -0.57517913699365D+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= 3.84D-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 -0.000639858 0.001024932 0.005583371 2 17 -0.000054393 0.000001409 -0.000054092 3 1 0.000026706 0.000005143 0.000044934 4 1 -0.000009165 0.000011971 -0.000051390 5 1 -0.000018708 -0.000016459 -0.000034355 6 8 0.000695913 -0.000938142 -0.005471974 7 1 -0.000000496 -0.000088854 -0.000016494 ------------------------------------------------------------------- Cartesian Forces: Max 0.005583371 RMS 0.001745229 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000054( 1) 3 H 1 0.000011( 2) 2 -0.000105( 9) 4 H 1 0.000011( 3) 2 0.000103( 10) 3 0.000027( 16) 0 5 H 1 0.000006( 4) 2 0.000070( 11) 3 -0.000048( 17) 0 X 1 0.000000( 5) 2 -0.000359( 12) 3 0.000031( 18) 0 6 O 1 0.005626( 6) 6 -0.000358( 13) 2 -0.000025( 19) 0 X 7 0.000000( 7) 1 0.000006( 14) 6 -0.000041( 20) 0 7 H 7 -0.000006( 8) 8 -0.000012( 15) 1 -0.000159( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005626260 RMS 0.001233902 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 12 13 14 15 17 16 18 19 20 21 22 23 24 25 26 27 Trust test= 1.08D+00 RLast= 1.38D-02 DXMaxT set to 1.98D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.25173 hox 0.05769 0.02288 hcclh1 -0.00862 -0.00625 0.24978 hcclh2 0.02300 0.00870 -0.10825 0.25389 ocxcl 0.00309 0.00297 -0.01847 -0.00848 0.02901 hoxc 0.13753 0.02782 -0.01656 0.01712 0.00832 ccl 0.06155 0.02276 -0.00541 0.00851 -0.00552 ch1 -0.00983 -0.00317 0.00081 -0.00260 0.00357 ch2 -0.01032 -0.00499 0.00032 -0.00259 -0.00047 ch3 -0.01326 -0.00403 0.00139 -0.00257 0.01059 ho 0.00502 0.00293 -0.00024 0.00208 -0.00028 hccl1 0.03573 0.00291 -0.06111 0.05724 0.01289 hccl2 -0.07113 -0.02428 0.00467 -0.06449 0.02756 hccl3 -0.07563 -0.03206 0.05583 -0.01528 -0.00262 CO -0.00327 -0.00079 -0.00132 -0.00103 0.00382 hoxc ccl ch1 ch2 ch3 hoxc 0.09355 ccl 0.02061 0.23718 ch1 -0.00231 -0.00114 0.40601 ch2 -0.00290 -0.00046 0.00683 0.40514 ch3 -0.00183 -0.00002 0.00767 0.00722 0.40671 ho 0.00088 0.00472 -0.00507 -0.00483 -0.00564 hccl1 0.05058 0.05269 0.00259 0.00162 0.00089 hccl2 -0.04063 0.02340 0.00868 0.00905 0.00536 hccl3 -0.02859 0.00660 0.00454 0.00269 0.00706 CO 0.00120 0.00794 0.00260 0.00232 0.00233 ho hccl1 hccl2 hccl3 CO ho 0.47936 hccl1 -0.00679 0.34440 hccl2 -0.01140 0.02998 0.35865 hccl3 -0.00628 0.02425 0.05547 0.37420 CO -0.00306 -0.00328 -0.00301 -0.00293 0.03597 Eigenvalues --- 0.00527 0.01186 0.02372 0.13021 0.17831 Eigenvalues --- 0.21431 0.32612 0.33297 0.39873 0.39901 Eigenvalues --- 0.41424 0.43784 0.48130 0.558601000.00000 RFO step: Lambda=-4.80451009D-07. Quartic linear search produced a step of 1.10967. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.70840 -0.00036 -0.00722 0.00064 -0.00659 1.70182 hox 1.32901 -0.00001 0.01077 -0.00187 0.00890 1.33791 hcclh1 2.08844 0.00003 0.00007 0.00000 0.00006 2.08850 hcclh2 -2.09718 -0.00005 -0.00016 0.00000 -0.00016 -2.09734 ocxcl 2.95132 -0.00002 -0.00314 0.00032 -0.00283 2.94849 hoxc 3.59185 -0.00016 0.00749 -0.00269 0.00480 3.59666 ccl 3.46492 -0.00005 -0.00018 0.00012 -0.00006 3.46486 ch1 2.04209 0.00001 0.00002 -0.00001 0.00001 2.04210 ch2 2.04236 0.00001 0.00002 -0.00001 0.00001 2.04238 ch3 2.04626 0.00001 0.00001 -0.00002 -0.00001 2.04626 ho 1.82149 -0.00001 -0.00002 0.00000 -0.00001 1.82148 hccl1 1.90407 -0.00010 -0.00040 -0.00004 -0.00044 1.90362 hccl2 1.89903 0.00010 0.00064 -0.00008 0.00057 1.89959 hccl3 1.87195 0.00007 0.00036 -0.00023 0.00013 1.87208 CO 4.72431 0.00563 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.008895 0.001800 NO RMS Displacement 0.003205 0.001200 NO Predicted change in Energy=-9.938279D-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 1.833527( 1) 3 3 H 1 1.080631( 2) 2 109.070( 9) 4 4 H 1 1.080779( 3) 2 108.839( 10) 3 119.662( 16) 0 5 5 H 1 1.082833( 4) 2 107.262( 11) 3 -120.169( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.500000( 6) 6 97.507( 13) 2 168.936( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963887( 8) 8 76.657( 15) 1 206.073( 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 1.833527 3 1 1.021328 0.000000 -0.353061 4 1 -0.506215 -0.888840 -0.348987 5 1 -0.519665 0.893994 -0.321326 6 -1 -1.000000 0.000000 0.000000 7 8 0.326613 -0.475645 -2.432506 8 -1 -0.664817 -0.500716 -2.560723 9 1 0.216124 -0.236951 -3.359812 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.833527 0.000000 3 H 1.080631 2.413353 0.000000 4 H 1.080779 2.410323 1.767325 0.000000 5 H 1.082833 2.390118 1.781822 1.783099 0.000000 6 X 1.000000 2.088497 2.051930 1.075013 1.064518 7 O 2.500000 4.304875 2.243426 2.281530 2.655029 8 X 2.692582 4.472374 2.822689 2.251126 2.642193 9 H 3.375084 5.203232 3.121707 3.164142 3.324578 6 7 8 9 6 X 0.000000 7 O 2.811268 0.000000 8 X 2.630659 1.000000 0.000000 9 H 3.580983 0.963887 1.218266 0.000000 Interatomic angles: Cl2-C1-H3=109.0696 Cl2-C1-H4=108.8386 H3-C1-H4=109.705 Cl2-C1-H5=107.2622 H3-C1-H5=110.893 H4-C1-H5=111.001 Cl2-C1-X6= 90. H3-C1-X6=160.9304 H4-C1-X6= 62.0708 H5-C1-X6= 61.3203 Cl2-C1-O7=166.6561 H3-C1-O7= 63.8085 H4-C1-O7= 65.8288 H5-C1-O7= 86.0459 X6-C1-O7= 97.5069 C1-O7-X8= 90. C1-O7-H9=150.925 X8-O7-H9= 76.6565 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 -0.191281 0.164349 0.006171 2 17 1.629461 -0.051621 -0.002471 3 1 -0.611184 -0.344008 -0.849992 4 1 -0.589165 -0.263596 0.915365 5 1 -0.388927 1.227945 -0.041010 6 8 -2.674839 -0.121862 0.001443 7 1 -3.565173 0.246019 -0.030925 ---------------------------------------------------------- Rotational constants (GHZ): 126.8563730 2.2731654 2.2646882 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 90.1360695826 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.942D-04 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) = -574.559984916 A.U. after 10 cycles Convg = 0.4884D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702651 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 = 0.2244135265D-01 E2= -0.7401901690D-01 alpha-beta T2 = 0.1296147409D+00 E2= -0.4711152254D+00 beta-beta T2 = 0.2244135265D-01 E2= -0.7401901690D-01 ANorm= 0.1083742334D+01 E2 = -0.6191532592D+00 EUMP2 = -0.57517913817498D+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= 4.71D-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 -0.000639467 0.001031616 0.005542241 2 17 -0.000039500 0.000004949 -0.000051150 3 1 0.000024123 -0.000004982 0.000050991 4 1 -0.000010884 0.000016393 -0.000041902 5 1 -0.000014411 -0.000013670 -0.000021242 6 8 0.000706040 -0.000932916 -0.005458789 7 1 -0.000025900 -0.000101390 -0.000020149 ------------------------------------------------------------------- Cartesian Forces: Max 0.005542241 RMS 0.001737247 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000051( 1) 3 H 1 0.000006( 2) 2 -0.000115( 9) 4 H 1 0.000005( 3) 2 0.000087( 10) 3 0.000034( 16) 0 5 H 1 0.000002( 4) 2 0.000044( 11) 3 -0.000038( 17) 0 X 1 0.000000( 5) 2 -0.000296( 12) 3 -0.000006( 18) 0 6 O 1 0.005617( 6) 6 -0.000290( 13) 2 -0.000017( 19) 0 X 7 0.000000( 7) 1 -0.000034( 14) 6 -0.000064( 20) 0 7 H 7 -0.000003( 8) 8 -0.000059( 15) 1 -0.000180( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005616662 RMS 0.001230331 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 13 14 15 17 16 18 19 20 21 22 23 24 25 26 27 28 Trust test= 1.19D+00 RLast= 1.24D-02 DXMaxT set to 1.98D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.18795 hox 0.06734 0.03459 hcclh1 -0.00682 -0.00881 0.25012 hcclh2 0.01636 0.01097 -0.10829 0.25331 ocxcl -0.00064 0.00292 -0.01813 -0.00877 0.02847 hoxc 0.10642 0.03581 -0.01670 0.01408 0.00608 ccl 0.05784 0.02912 -0.00622 0.00869 -0.00539 ch1 -0.00855 -0.00405 0.00082 -0.00252 0.00347 ch2 -0.00953 -0.00583 0.00034 -0.00255 -0.00058 ch3 -0.01281 -0.00472 0.00144 -0.00257 0.01049 ho 0.00409 0.00329 -0.00022 0.00200 -0.00025 hccl1 0.01915 0.00681 -0.06121 0.05568 0.01093 hccl2 -0.06122 -0.03223 0.00520 -0.06406 0.02776 hccl3 -0.06398 -0.03768 0.05617 -0.01438 -0.00289 CO -0.00366 -0.00089 -0.00136 -0.00107 0.00373 hoxc ccl ch1 ch2 ch3 hoxc 0.08080 ccl 0.02000 0.23860 ch1 -0.00170 -0.00109 0.40598 ch2 -0.00260 -0.00044 0.00681 0.40512 ch3 -0.00157 -0.00005 0.00767 0.00721 0.40672 ho 0.00035 0.00466 -0.00505 -0.00481 -0.00564 hccl1 0.04395 0.05349 0.00276 0.00165 0.00086 hccl2 -0.03732 0.02222 0.00859 0.00902 0.00543 hccl3 -0.02206 0.00642 0.00429 0.00254 0.00699 CO 0.00103 0.00809 0.00260 0.00232 0.00233 ho hccl1 hccl2 hccl3 CO ho 0.47935 hccl1 -0.00699 0.34002 hccl2 -0.01129 0.03112 0.35908 hccl3 -0.00609 0.02602 0.05487 0.37219 CO -0.00307 -0.00341 -0.00306 -0.00296 0.03597 Eigenvalues --- 0.00569 0.01251 0.02374 0.12981 0.16150 Eigenvalues --- 0.21397 0.31055 0.32808 0.39873 0.39901 Eigenvalues --- 0.41422 0.43625 0.47945 0.528791000.00000 RFO step: Lambda=-4.90911417D-07. Quartic linear search produced a step of 0.69536. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.70182 -0.00029 -0.00458 0.00088 -0.00370 1.69812 hox 1.33791 -0.00006 0.00619 -0.00150 0.00469 1.34259 hcclh1 2.08850 0.00003 0.00005 0.00001 0.00005 2.08856 hcclh2 -2.09734 -0.00004 -0.00011 0.00004 -0.00007 -2.09741 ocxcl 2.94849 -0.00002 -0.00196 0.00057 -0.00140 2.94709 hoxc 3.59666 -0.00018 0.00334 -0.00303 0.00031 3.59696 ccl 3.46486 -0.00005 -0.00004 0.00004 0.00000 3.46486 ch1 2.04210 0.00001 0.00000 0.00000 0.00000 2.04210 ch2 2.04238 0.00001 0.00001 -0.00001 0.00000 2.04237 ch3 2.04626 0.00000 0.00000 -0.00001 -0.00002 2.04624 ho 1.82148 0.00000 -0.00001 0.00000 -0.00001 1.82147 hccl1 1.90362 -0.00011 -0.00031 0.00000 -0.00030 1.90332 hccl2 1.89959 0.00009 0.00039 -0.00012 0.00028 1.89987 hccl3 1.87208 0.00004 0.00009 -0.00009 0.00000 1.87208 CO 4.72431 0.00562 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.004685 0.001800 NO RMS Displacement 0.001589 0.001200 NO Predicted change in Energy=-4.867492D-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 1.833527( 1) 3 3 H 1 1.080632( 2) 2 109.052( 9) 4 4 H 1 1.080776( 3) 2 108.855( 10) 3 119.665( 16) 0 5 5 H 1 1.082823( 4) 2 107.262( 11) 3 -120.173( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.500000( 6) 6 97.295( 13) 2 168.856( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963883( 8) 8 76.925( 15) 1 206.091( 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 1.833527 3 1 1.021436 0.000000 -0.352750 4 1 -0.506212 -0.888727 -0.349272 5 1 -0.519721 0.893951 -0.321324 6 -1 -1.000000 0.000000 0.000000 7 8 0.317440 -0.479274 -2.433008 8 -1 -0.674466 -0.503815 -2.557590 9 1 0.208217 -0.241143 -3.360604 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.833527 0.000000 3 H 1.080632 2.413118 0.000000 4 H 1.080776 2.410539 1.767359 0.000000 5 H 1.082823 2.390113 1.781937 1.782948 0.000000 6 X 1.000000 2.088498 2.051984 1.075013 1.064455 7 O 2.500000 4.305089 2.247841 2.277720 2.654392 8 X 2.692582 4.471090 2.826877 2.247917 2.641701 9 H 3.375673 5.203893 3.125166 3.161944 3.324990 6 7 8 9 6 X 0.000000 7 O 2.808003 0.000000 8 X 2.626988 1.000000 0.000000 9 H 3.579329 0.963883 1.221867 0.000000 Interatomic angles: Cl2-C1-H3=109.0522 Cl2-C1-H4=108.8546 H3-C1-H4=109.7082 Cl2-C1-H5=107.2623 H3-C1-H5=110.9044 H4-C1-H5=110.9877 Cl2-C1-X6= 90. H3-C1-X6=160.9478 H4-C1-X6= 62.0709 H5-C1-X6= 61.3167 Cl2-C1-O7=166.7061 H3-C1-O7= 64.0426 H4-C1-O7= 65.6267 H5-C1-O7= 86.0102 X6-C1-O7= 97.2949 C1-O7-X8= 90. C1-O7-H9=151.0231 X8-O7-H9= 76.925 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 -0.191284 0.163739 0.005494 2 17 1.629558 -0.051426 -0.002220 3 1 -0.608896 -0.333392 -0.858349 4 1 -0.591167 -0.276324 0.907999 5 1 -0.389250 1.227791 -0.027829 6 8 -2.674960 -0.121457 0.001449 7 1 -3.565796 0.245389 -0.028640 ---------------------------------------------------------- Rotational constants (GHZ): 127.0452234 2.2729075 2.2644859 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 90.1346223740 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.938D-04 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) = -574.559992101 A.U. after 9 cycles Convg = 0.5871D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702651 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 = 0.2244048545D-01 E2= -0.7401750731D-01 alpha-beta T2 = 0.1296124102D+00 E2= -0.4711117392D+00 beta-beta T2 = 0.2244048545D-01 E2= -0.7401750731D-01 ANorm= 0.1083740458D+01 E2 = -0.6191467538D+00 EUMP2 = -0.57517913885440D+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= 5.49D-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 -0.000643726 0.001041800 0.005547376 2 17 -0.000028754 0.000004080 -0.000060094 3 1 0.000022199 -0.000009289 0.000046762 4 1 -0.000011232 0.000018476 -0.000042871 5 1 -0.000011922 -0.000011911 -0.000023682 6 8 0.000715738 -0.000949059 -0.005450977 7 1 -0.000042302 -0.000094098 -0.000016513 ------------------------------------------------------------------- Cartesian Forces: Max 0.005547376 RMS 0.001737822 ------------------------------------------------------------------------ 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 0.000006( 2) 2 -0.000105( 9) 4 H 1 0.000004( 3) 2 0.000090( 10) 3 0.000037( 16) 0 5 H 1 0.000003( 4) 2 0.000049( 11) 3 -0.000032( 17) 0 X 1 0.000000( 5) 2 -0.000254( 12) 3 -0.000023( 18) 0 6 O 1 0.005606( 6) 6 -0.000245( 13) 2 -0.000017( 19) 0 X 7 0.000000( 7) 1 -0.000062( 14) 6 -0.000073( 20) 0 7 H 7 -0.000003( 8) 8 -0.000088( 15) 1 -0.000164( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005606473 RMS 0.001227259 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 14 15 17 16 18 19 20 21 22 23 24 25 26 27 28 29 Trust test= 1.40D+00 RLast= 6.15D-03 DXMaxT set to 1.98D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.13376 hox 0.07772 0.05649 hcclh1 -0.00365 -0.01303 0.25033 hcclh2 0.01087 0.01363 -0.10827 0.25284 ocxcl -0.00279 0.00430 -0.01793 -0.00876 0.02801 hoxc 0.07157 0.04265 -0.01523 0.01017 0.00500 ccl 0.05188 0.03689 -0.00678 0.00864 -0.00512 ch1 -0.00748 -0.00472 0.00082 -0.00244 0.00339 ch2 -0.00883 -0.00643 0.00036 -0.00251 -0.00068 ch3 -0.01246 -0.00530 0.00149 -0.00257 0.01040 ho 0.00342 0.00349 -0.00020 0.00193 -0.00021 hccl1 0.00407 0.01475 -0.06107 0.05449 0.00995 hccl2 -0.05052 -0.04234 0.00555 -0.06363 0.02778 hccl3 -0.05444 -0.04238 0.05631 -0.01361 -0.00347 CO -0.00418 -0.00053 -0.00138 -0.00110 0.00368 hoxc ccl ch1 ch2 ch3 hoxc 0.05982 ccl 0.01578 0.23938 ch1 -0.00077 -0.00098 0.40595 ch2 -0.00191 -0.00036 0.00679 0.40510 ch3 -0.00111 -0.00007 0.00765 0.00721 0.40671 ho -0.00025 0.00457 -0.00504 -0.00480 -0.00563 hccl1 0.03569 0.05378 0.00289 0.00169 0.00080 hccl2 -0.03033 0.02168 0.00847 0.00896 0.00549 hccl3 -0.01368 0.00679 0.00405 0.00237 0.00692 CO 0.00091 0.00822 0.00260 0.00231 0.00232 ho hccl1 hccl2 hccl3 CO ho 0.47934 hccl1 -0.00714 0.33649 hccl2 -0.01118 0.03220 0.35912 hccl3 -0.00593 0.02748 0.05406 0.37034 CO -0.00308 -0.00353 -0.00309 -0.00297 0.03597 Eigenvalues --- 0.00490 0.01266 0.02403 0.12816 0.14214 Eigenvalues --- 0.21368 0.29417 0.32779 0.39872 0.39901 Eigenvalues --- 0.41420 0.43483 0.47708 0.512301000.00000 RFO step: Lambda=-4.90749053D-07. Quartic linear search produced a step of 1.71095. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.69812 -0.00025 -0.00633 0.00273 -0.00360 1.69452 hox 1.34259 -0.00009 0.00802 -0.00448 0.00353 1.34613 hcclh1 2.08856 0.00004 0.00009 -0.00004 0.00005 2.08861 hcclh2 -2.09741 -0.00003 -0.00012 0.00008 -0.00003 -2.09744 ocxcl 2.94709 -0.00002 -0.00239 0.00096 -0.00143 2.94567 hoxc 3.59696 -0.00016 0.00053 -0.00266 -0.00214 3.59482 ccl 3.46486 -0.00006 0.00000 -0.00004 -0.00004 3.46482 ch1 2.04210 0.00001 0.00000 0.00000 0.00000 2.04210 ch2 2.04237 0.00000 -0.00001 -0.00001 -0.00002 2.04235 ch3 2.04624 0.00000 -0.00003 0.00001 -0.00002 2.04622 ho 1.82147 0.00000 -0.00001 0.00001 -0.00001 1.82147 hccl1 1.90332 -0.00011 -0.00052 0.00016 -0.00036 1.90296 hccl2 1.89987 0.00009 0.00048 -0.00017 0.00031 1.90018 hccl3 1.87208 0.00005 0.00000 -0.00002 -0.00002 1.87206 CO 4.72431 0.00561 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.003597 0.001800 NO RMS Displacement 0.001467 0.001200 NO Predicted change in Energy=-6.813496D-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 1.833505( 1) 3 3 H 1 1.080634( 2) 2 109.031( 9) 4 4 H 1 1.080765( 3) 2 108.872( 10) 3 119.668( 16) 0 5 5 H 1 1.082811( 4) 2 107.261( 11) 3 -120.174( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.500000( 6) 6 97.089( 13) 2 168.774( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963878( 8) 8 77.127( 15) 1 205.968( 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 1.833505 3 1 1.021566 0.000000 -0.352380 4 1 -0.506198 -0.888600 -0.349582 5 1 -0.519747 0.893931 -0.321296 6 -1 -1.000000 0.000000 0.000000 7 8 0.308517 -0.482964 -2.433426 8 -1 -0.683839 -0.506988 -2.554472 9 1 0.199674 -0.247744 -3.361804 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.833505 0.000000 3 H 1.080634 2.412818 0.000000 4 H 1.080765 2.410749 1.767393 0.000000 5 H 1.082811 2.390066 1.782056 1.782806 0.000000 6 X 1.000000 2.088478 2.052048 1.075015 1.064418 7 O 2.500000 4.305245 2.252209 2.273919 2.653856 8 X 2.692582 4.469789 2.831016 2.244711 2.641320 9 H 3.376829 5.205044 3.129460 3.159499 3.326511 6 7 8 9 6 X 0.000000 7 O 2.804823 0.000000 8 X 2.623418 1.000000 0.000000 9 H 3.578034 0.963878 1.224577 0.000000 Interatomic angles: Cl2-C1-H3=109.0314 Cl2-C1-H4=108.8722 H3-C1-H4=109.7121 Cl2-C1-H5=107.2609 H3-C1-H5=110.9163 H4-C1-H5=110.9763 Cl2-C1-X6= 90. H3-C1-X6=160.9686 H4-C1-X6= 62.0715 H5-C1-X6= 61.3148 Cl2-C1-O7=166.7478 H3-C1-O7= 64.2742 H4-C1-O7= 65.4252 H5-C1-O7= 85.9802 X6-C1-O7= 97.0888 C1-O7-X8= 90. C1-O7-H9=151.2161 X8-O7-H9= 77.1274 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 -0.191249 0.163289 0.004596 2 17 1.629644 -0.051299 -0.001875 3 1 -0.606534 -0.323520 -0.866222 4 1 -0.593212 -0.287679 0.900758 5 1 -0.389416 1.227610 -0.016174 6 8 -2.675037 -0.120938 0.001362 7 1 -3.566997 0.243446 -0.024957 ---------------------------------------------------------- Rotational constants (GHZ): 127.2351506 2.2726638 2.2642968 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 90.1335582377 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.932D-04 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) = -574.560001888 A.U. after 9 cycles Convg = 0.3506D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702651 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 = 0.2243923048D-01 E2= -0.7401551355D-01 alpha-beta T2 = 0.1296087424D+00 E2= -0.4711067740D+00 beta-beta T2 = 0.2243923048D-01 E2= -0.7401551355D-01 ANorm= 0.1083737608D+01 E2 = -0.6191378011D+00 EUMP2 = -0.57517913968903D+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 -0.000648600 0.001059561 0.005566215 2 17 -0.000018155 0.000002234 -0.000069462 3 1 0.000020340 -0.000012775 0.000034912 4 1 -0.000011212 0.000017232 -0.000046785 5 1 -0.000010201 -0.000009384 -0.000031544 6 8 0.000724401 -0.000983773 -0.005445361 7 1 -0.000056573 -0.000073095 -0.000007977 ------------------------------------------------------------------- Cartesian Forces: Max 0.005566215 RMS 0.001741510 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000069( 1) 3 H 1 0.000008( 2) 2 -0.000081( 9) 4 H 1 0.000006( 3) 2 0.000097( 10) 3 0.000035( 16) 0 5 H 1 0.000007( 4) 2 0.000063( 11) 3 -0.000026( 17) 0 X 1 0.000000( 5) 2 -0.000206( 12) 3 -0.000034( 18) 0 6 O 1 0.005595( 6) 6 -0.000195( 13) 2 -0.000015( 19) 0 X 7 0.000000( 7) 1 -0.000088( 14) 6 -0.000074( 20) 0 7 H 7 -0.000004( 8) 8 -0.000112( 15) 1 -0.000124( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005594704 RMS 0.001223782 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 15 17 16 18 19 20 21 22 23 24 25 26 27 28 29 30 Trust test= 1.22D+00 RLast= 5.68D-03 DXMaxT set to 1.98D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.08470 hox 0.07393 0.08573 hcclh1 0.00100 -0.01760 0.25052 hcclh2 0.00590 0.01539 -0.10823 0.25250 ocxcl -0.00751 0.00271 -0.01714 -0.00908 0.02778 hoxc 0.03092 0.03248 -0.01045 0.00509 0.00198 ccl 0.04242 0.04425 -0.00716 0.00842 -0.00685 ch1 -0.00624 -0.00514 0.00083 -0.00234 0.00376 ch2 -0.00802 -0.00693 0.00040 -0.00246 -0.00035 ch3 -0.01178 -0.00591 0.00156 -0.00256 0.01071 ho 0.00276 0.00357 -0.00018 0.00187 -0.00037 hccl1 -0.01106 0.02129 -0.06066 0.05355 0.00900 hccl2 -0.03621 -0.05146 0.00572 -0.06307 0.03048 hccl3 -0.04445 -0.04588 0.05640 -0.01294 -0.00182 CO -0.00470 -0.00012 -0.00137 -0.00111 0.00383 hoxc ccl ch1 ch2 ch3 hoxc 0.02817 ccl 0.00609 0.23954 ch1 0.00045 -0.00083 0.40591 ch2 -0.00101 -0.00030 0.00677 0.40510 ch3 -0.00040 -0.00006 0.00764 0.00720 0.40670 ho -0.00085 0.00446 -0.00502 -0.00480 -0.00563 hccl1 0.02161 0.05330 0.00307 0.00175 0.00076 hccl2 -0.01633 0.02202 0.00826 0.00889 0.00547 hccl3 -0.00396 0.00737 0.00384 0.00227 0.00686 CO 0.00043 0.00830 0.00260 0.00231 0.00231 ho hccl1 hccl2 hccl3 CO ho 0.47934 hccl1 -0.00729 0.33320 hccl2 -0.01105 0.03384 0.35794 hccl3 -0.00582 0.02900 0.05290 0.36895 CO -0.00308 -0.00363 -0.00312 -0.00297 0.03597 Eigenvalues --- 0.00572 0.01123 0.02465 0.11151 0.13162 Eigenvalues --- 0.21344 0.27931 0.32769 0.39872 0.39900 Eigenvalues --- 0.41419 0.43355 0.47368 0.501771000.00000 RFO step: Lambda=-3.18095479D-07. Quartic linear search produced a step of 2.07220. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.69452 -0.00020 -0.00745 0.00164 -0.00581 1.68871 hox 1.34613 -0.00011 0.00732 -0.00324 0.00408 1.35020 hcclh1 2.08861 0.00004 0.00010 -0.00004 0.00006 2.08867 hcclh2 -2.09744 -0.00003 -0.00007 0.00006 -0.00001 -2.09745 ocxcl 2.94567 -0.00001 -0.00296 0.00012 -0.00283 2.94283 hoxc 3.59482 -0.00012 -0.00443 0.00024 -0.00419 3.59064 ccl 3.46482 -0.00007 -0.00009 -0.00010 -0.00019 3.46463 ch1 2.04210 0.00001 0.00001 0.00001 0.00002 2.04212 ch2 2.04235 0.00001 -0.00004 0.00000 -0.00004 2.04231 ch3 2.04622 0.00001 -0.00005 0.00003 -0.00002 2.04620 ho 1.82147 0.00000 -0.00002 0.00001 -0.00001 1.82145 hccl1 1.90296 -0.00008 -0.00075 0.00014 -0.00061 1.90235 hccl2 1.90018 0.00010 0.00063 0.00001 0.00064 1.90082 hccl3 1.87206 0.00006 -0.00005 0.00005 0.00000 1.87206 CO 4.72431 0.00559 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.005810 0.001800 NO RMS Displacement 0.002262 0.001200 NO Predicted change in Energy=-9.315297D-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 1.833404( 1) 3 3 H 1 1.080644( 2) 2 108.996( 9) 4 4 H 1 1.080743( 3) 2 108.909( 10) 3 119.672( 16) 0 5 5 H 1 1.082802( 4) 2 107.261( 11) 3 -120.175( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.500000( 6) 6 96.756( 13) 2 168.612( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963872( 8) 8 77.361( 15) 1 205.728( 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 1.833404 3 1 1.021791 0.000000 -0.351761 4 1 -0.506133 -0.888354 -0.350232 5 1 -0.519747 0.893920 -0.321294 6 -1 -1.000000 0.000000 0.000000 7 8 0.294098 -0.490205 -2.433764 8 -1 -0.698958 -0.513434 -2.549087 9 1 0.184332 -0.260997 -3.363529 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.833404 0.000000 3 H 1.080644 2.412261 0.000000 4 H 1.080743 2.411143 1.767406 0.000000 5 H 1.082802 2.389970 1.782235 1.782561 0.000000 6 X 1.000000 2.088390 2.052163 1.075053 1.064409 7 O 2.500000 4.305289 2.259330 2.267156 2.653427 8 X 2.692582 4.467481 2.837751 2.238908 2.641178 9 H 3.378672 5.206747 3.136910 3.154406 3.329377 6 7 8 9 6 X 0.000000 7 O 2.799678 0.000000 8 X 2.617648 1.000000 0.000000 9 H 3.575484 0.963872 1.227698 0.000000 Interatomic angles: Cl2-C1-H3=108.9965 Cl2-C1-H4=108.909 H3-C1-H4=109.7141 Cl2-C1-H5=107.261 H3-C1-H5=110.9328 H4-C1-H5=110.9557 Cl2-C1-X6= 90. H3-C1-X6=161.0035 H4-C1-X6= 62.0747 H5-C1-X6= 61.3145 Cl2-C1-O7=166.7816 H3-C1-O7= 64.6518 H4-C1-O7= 65.0667 H5-C1-O7= 85.9563 X6-C1-O7= 96.7559 C1-O7-X8= 90. C1-O7-H9=151.5259 X8-O7-H9= 77.3609 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 -0.191139 0.163007 0.002891 2 17 1.629699 -0.051247 -0.001208 3 1 -0.602582 -0.306697 -0.879087 4 1 -0.596909 -0.305383 0.888310 5 1 -0.389394 1.227504 0.002468 6 8 -2.675036 -0.120277 0.001114 7 1 -3.568873 0.239947 -0.017404 ---------------------------------------------------------- Rotational constants (GHZ): 127.4370364 2.2724824 2.2641687 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 90.1340436148 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.924D-04 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) = -574.560013169 A.U. after 9 cycles Convg = 0.5973D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702651 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 = 0.2243755184D-01 E2= -0.7401329610D-01 alpha-beta T2 = 0.1296032885D+00 E2= -0.4711008300D+00 beta-beta T2 = 0.2243755184D-01 E2= -0.7401329610D-01 ANorm= 0.1083733543D+01 E2 = -0.6191274222D+00 EUMP2 = -0.57517914059089D+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= 5.20D-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 -0.000651481 0.001093119 0.005578434 2 17 -0.000003821 0.000001234 -0.000070477 3 1 0.000018215 -0.000019088 0.000016292 4 1 -0.000011234 0.000011487 -0.000045756 5 1 -0.000008560 -0.000005967 -0.000040426 6 8 0.000728294 -0.001044141 -0.005442635 7 1 -0.000071413 -0.000036643 0.000004568 ------------------------------------------------------------------- Cartesian Forces: Max 0.005578434 RMS 0.001745712 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000070( 1) 3 H 1 0.000012( 2) 2 -0.000044( 9) 4 H 1 0.000011( 3) 2 0.000091( 10) 3 0.000030( 16) 0 5 H 1 0.000011( 4) 2 0.000080( 11) 3 -0.000020( 17) 0 X 1 0.000000( 5) 2 -0.000128( 12) 3 -0.000046( 18) 0 6 O 1 0.005583( 6) 6 -0.000116( 13) 2 0.000004( 19) 0 X 7 0.000000( 7) 1 -0.000116( 14) 6 -0.000070( 20) 0 7 H 7 -0.000005( 8) 8 -0.000135( 15) 1 -0.000055( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005583185 RMS 0.001220201 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 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Trust test= 9.68D-01 RLast= 8.76D-03 DXMaxT set to 1.98D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.05943 hox 0.05741 0.08848 hcclh1 0.00431 -0.01876 0.25074 hcclh2 0.00293 0.01476 -0.10824 0.25234 ocxcl -0.01187 -0.00416 -0.01564 -0.00995 0.02862 hoxc 0.00756 0.00737 -0.00489 0.00104 0.00059 ccl 0.03394 0.04440 -0.00721 0.00809 -0.01021 ch1 -0.00505 -0.00520 0.00083 -0.00228 0.00439 ch2 -0.00717 -0.00728 0.00046 -0.00245 0.00023 ch3 -0.01083 -0.00623 0.00161 -0.00254 0.01129 ho 0.00228 0.00360 -0.00019 0.00185 -0.00061 hccl1 -0.01922 0.01942 -0.06047 0.05306 0.00722 hccl2 -0.02486 -0.05136 0.00570 -0.06257 0.03501 hccl3 -0.03591 -0.04594 0.05646 -0.01255 0.00173 CO -0.00464 -0.00040 -0.00137 -0.00111 0.00408 hoxc ccl ch1 ch2 ch3 hoxc 0.01250 ccl -0.00478 0.23859 ch1 0.00160 -0.00064 0.40588 ch2 -0.00007 -0.00025 0.00676 0.40510 ch3 0.00055 0.00002 0.00762 0.00719 0.40669 ho -0.00133 0.00440 -0.00501 -0.00480 -0.00562 hccl1 0.00962 0.05229 0.00321 0.00177 0.00080 hccl2 -0.00175 0.02352 0.00800 0.00880 0.00534 hccl3 0.00497 0.00824 0.00368 0.00224 0.00679 CO 0.00003 0.00834 0.00260 0.00231 0.00230 ho hccl1 hccl2 hccl3 CO ho 0.47933 hccl1 -0.00735 0.33150 hccl2 -0.01097 0.03533 0.35575 hccl3 -0.00577 0.03016 0.05148 0.36807 CO -0.00308 -0.00365 -0.00317 -0.00297 0.03597 Eigenvalues --- 0.00674 0.01162 0.02481 0.08900 0.13057 Eigenvalues --- 0.21328 0.26834 0.32765 0.39872 0.39900 Eigenvalues --- 0.41418 0.43282 0.47005 0.496231000.00000 RFO step: Lambda=-2.93325287D-07. Quartic linear search produced a step of 0.48182. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.68871 -0.00012 -0.00280 0.00177 -0.00103 1.68768 hox 1.35020 -0.00014 0.00196 -0.00267 -0.00070 1.34950 hcclh1 2.08867 0.00003 0.00003 -0.00007 -0.00003 2.08864 hcclh2 -2.09745 -0.00002 0.00000 0.00001 0.00001 -2.09744 ocxcl 2.94283 0.00000 -0.00137 0.00088 -0.00048 2.94235 hoxc 3.59064 -0.00005 -0.00202 -0.00157 -0.00359 3.58705 ccl 3.46463 -0.00007 -0.00009 -0.00009 -0.00018 3.46445 ch1 2.04212 0.00001 0.00001 0.00002 0.00003 2.04215 ch2 2.04231 0.00001 -0.00002 0.00002 0.00000 2.04230 ch3 2.04620 0.00001 -0.00001 0.00002 0.00001 2.04621 ho 1.82145 0.00000 -0.00001 0.00000 -0.00001 1.82145 hccl1 1.90235 -0.00004 -0.00029 0.00021 -0.00008 1.90227 hccl2 1.90082 0.00009 0.00031 -0.00014 0.00017 1.90100 hccl3 1.87206 0.00008 0.00000 0.00011 0.00011 1.87217 CO 4.72431 0.00558 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.003590 0.001800 NO RMS Displacement 0.000991 0.001200 YES Predicted change in Energy=-2.543505D-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 1.833310( 1) 3 3 H 1 1.080659( 2) 2 108.992( 9) 4 4 H 1 1.080740( 3) 2 108.919( 10) 3 119.670( 16) 0 5 5 H 1 1.082807( 4) 2 107.267( 11) 3 -120.174( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.500000( 6) 6 96.697( 13) 2 168.584( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963868( 8) 8 77.321( 15) 1 205.523( 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 1.833310 3 1 1.021833 0.000000 -0.351683 4 1 -0.506071 -0.888316 -0.350410 5 1 -0.519725 0.893898 -0.321407 6 -1 -1.000000 0.000000 0.000000 7 8 0.291553 -0.491436 -2.433822 8 -1 -0.701623 -0.514518 -2.548136 9 1 0.180398 -0.265976 -3.364334 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.833310 0.000000 3 H 1.080659 2.412123 0.000000 4 H 1.080740 2.411191 1.767370 0.000000 5 H 1.082807 2.389973 1.782238 1.782502 0.000000 6 X 1.000000 2.088307 2.052192 1.075108 1.064434 7 O 2.500000 4.305221 2.260558 2.265905 2.653228 8 X 2.692582 4.466998 2.838915 2.237848 2.641031 9 H 3.379650 5.207571 3.139240 3.153140 3.330899 6 7 8 9 6 X 0.000000 7 O 2.798769 0.000000 8 X 2.616630 1.000000 0.000000 9 H 3.575308 0.963868 1.227157 0.000000 Interatomic angles: Cl2-C1-H3=108.9918 Cl2-C1-H4=108.919 H3-C1-H4=109.7099 Cl2-C1-H5=107.2672 H3-C1-H5=110.9316 H4-C1-H5=110.9501 Cl2-C1-X6= 90. H3-C1-X6=161.0082 H4-C1-X6= 62.0784 H5-C1-X6= 61.3159 Cl2-C1-O7=166.7874 H3-C1-O7= 64.7169 H4-C1-O7= 65.0003 H5-C1-O7= 85.945 X6-C1-O7= 96.6971 C1-O7-X8= 90. C1-O7-H9=151.6917 X8-O7-H9= 77.3207 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.191048 0.163015 0.002327 2 17 1.629693 -0.051272 -0.000979 3 1 -0.601802 -0.304640 -0.881078 4 1 -0.597637 -0.307414 0.886285 5 1 -0.389389 1.227499 0.004249 6 8 -2.674979 -0.119974 0.000939 7 1 -3.569827 0.237876 -0.014287 ---------------------------------------------------------- Rotational constants (GHZ): 127.5070729 2.2724794 2.2641832 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 90.1354034707 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.920D-04 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) = -574.560016367 A.U. after 9 cycles Convg = 0.5887D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702651 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 = 0.2243686662D-01 E2= -0.7401273116D-01 alpha-beta T2 = 0.1296008120D+00 E2= -0.4710991211D+00 beta-beta T2 = 0.2243686662D-01 E2= -0.7401273116D-01 ANorm= 0.1083731768D+01 E2 = -0.6191245834D+00 EUMP2 = -0.57517914095018D+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= 3.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000654116 0.001099770 0.005565075 2 17 0.000000238 0.000003876 -0.000066281 3 1 0.000015940 -0.000018072 0.000014426 4 1 -0.000009902 0.000012033 -0.000043601 5 1 -0.000008805 -0.000006310 -0.000035187 6 8 0.000728148 -0.001077335 -0.005444788 7 1 -0.000071505 -0.000013961 0.000010358 ------------------------------------------------------------------- Cartesian Forces: Max 0.005565075 RMS 0.001745172 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000066( 1) 3 H 1 0.000010( 2) 2 -0.000038( 9) 4 H 1 0.000009( 3) 2 0.000088( 10) 3 0.000028( 16) 0 5 H 1 0.000009( 4) 2 0.000069( 11) 3 -0.000021( 17) 0 X 1 0.000000( 5) 2 -0.000102( 12) 3 -0.000042( 18) 0 6 O 1 0.005582( 6) 6 -0.000092( 13) 2 0.000008( 19) 0 X 7 0.000000( 7) 1 -0.000119( 14) 6 -0.000060( 20) 0 7 H 7 -0.000005( 8) 8 -0.000133( 15) 1 -0.000013( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005581673 RMS 0.001219509 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 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Trust test= 1.41D+00 RLast= 3.84D-03 DXMaxT set to 1.98D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.05210 hox 0.04615 0.07102 hcclh1 0.00492 -0.01707 0.25107 hcclh2 0.00183 0.01326 -0.10831 0.25227 ocxcl -0.01546 -0.00939 -0.01418 -0.01088 0.03003 hoxc -0.01096 -0.02005 0.00183 -0.00333 0.00385 ccl 0.02950 0.03823 -0.00703 0.00765 -0.01309 ch1 -0.00436 -0.00445 0.00081 -0.00222 0.00493 ch2 -0.00675 -0.00681 0.00051 -0.00243 0.00075 ch3 -0.01026 -0.00561 0.00161 -0.00250 0.01176 ho 0.00200 0.00340 -0.00021 0.00184 -0.00086 hccl1 -0.02039 0.01519 -0.06072 0.05301 0.00564 hccl2 -0.01985 -0.04422 0.00576 -0.06218 0.03920 hccl3 -0.03181 -0.04170 0.05656 -0.01225 0.00482 CO -0.00476 -0.00044 -0.00136 -0.00110 0.00414 hoxc ccl ch1 ch2 ch3 hoxc 0.01554 ccl -0.01830 0.23627 ch1 0.00359 -0.00029 0.40584 ch2 0.00174 -0.00006 0.00673 0.40509 ch3 0.00242 0.00031 0.00757 0.00717 0.40666 ho -0.00227 0.00430 -0.00500 -0.00479 -0.00561 hccl1 -0.00023 0.05164 0.00330 0.00175 0.00084 hccl2 0.01652 0.02599 0.00764 0.00865 0.00505 hccl3 0.01871 0.01007 0.00342 0.00213 0.00659 CO -0.00001 0.00838 0.00260 0.00231 0.00229 ho hccl1 hccl2 hccl3 CO ho 0.47933 hccl1 -0.00736 0.33149 hccl2 -0.01087 0.03579 0.35328 hccl3 -0.00570 0.03047 0.04976 0.36667 CO -0.00308 -0.00368 -0.00318 -0.00299 0.03597 Eigenvalues --- 0.00581 0.01189 0.02448 0.07683 0.13007 Eigenvalues --- 0.21304 0.26170 0.32756 0.39872 0.39900 Eigenvalues --- 0.41417 0.43262 0.46734 0.493421000.00000 RFO step: Lambda=-2.85903838D-07. Quartic linear search produced a step of 1.33645. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.68768 -0.00009 -0.00137 0.00145 0.00008 1.68777 hox 1.34950 -0.00013 -0.00094 -0.00260 -0.00354 1.34596 hcclh1 2.08864 0.00003 -0.00005 -0.00005 -0.00009 2.08854 hcclh2 -2.09744 -0.00002 0.00001 -0.00001 0.00000 -2.09743 ocxcl 2.94235 0.00001 -0.00064 0.00035 -0.00029 2.94206 hoxc 3.58705 -0.00001 -0.00480 0.00102 -0.00378 3.58327 ccl 3.46445 -0.00007 -0.00024 0.00007 -0.00017 3.46429 ch1 2.04215 0.00001 0.00004 0.00000 0.00003 2.04218 ch2 2.04230 0.00001 -0.00001 -0.00001 -0.00001 2.04229 ch3 2.04621 0.00001 0.00001 0.00000 0.00002 2.04622 ho 1.82145 -0.00001 -0.00001 0.00001 0.00000 1.82144 hccl1 1.90227 -0.00004 -0.00011 0.00011 0.00000 1.90226 hccl2 1.90100 0.00009 0.00023 -0.00010 0.00013 1.90113 hccl3 1.87217 0.00007 0.00014 -0.00006 0.00008 1.87225 CO 4.72431 0.00558 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.003779 0.001800 NO RMS Displacement 0.001341 0.001200 NO Predicted change in Energy=-3.028987D-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 1.833222( 1) 3 3 H 1 1.080677( 2) 2 108.992( 9) 4 4 H 1 1.080733( 3) 2 108.926( 10) 3 119.665( 16) 0 5 5 H 1 1.082815( 4) 2 107.272( 11) 3 -120.174( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.500000( 6) 6 96.702( 13) 2 168.568( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963866( 8) 8 77.118( 15) 1 205.306( 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 1.833222 3 1 1.021851 0.000000 -0.351686 4 1 -0.505962 -0.888318 -0.350541 5 1 -0.519712 0.893885 -0.321492 6 -1 -1.000000 0.000000 0.000000 7 8 0.291757 -0.492135 -2.433656 8 -1 -0.701410 -0.515266 -2.548043 9 1 0.177468 -0.270650 -3.364742 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.833222 0.000000 3 H 1.080677 2.412054 0.000000 4 H 1.080733 2.411208 1.767292 0.000000 5 H 1.082815 2.389963 1.782234 1.782492 0.000000 6 X 1.000000 2.088230 2.052209 1.075202 1.064455 7 O 2.500000 4.305063 2.260494 2.265543 2.653445 8 X 2.692582 4.466874 2.838857 2.237495 2.641259 9 H 3.380271 5.208030 3.140818 3.151824 3.332202 6 7 8 9 6 X 0.000000 7 O 2.798842 0.000000 8 X 2.616712 1.000000 0.000000 9 H 3.575076 0.963866 1.224442 0.000000 Interatomic angles: Cl2-C1-H3=108.9917 Cl2-C1-H4=108.9265 H3-C1-H4=109.7019 Cl2-C1-H5=107.2717 H3-C1-H5=110.9293 H4-C1-H5=110.949 Cl2-C1-X6= 90. H3-C1-X6=161.0083 H4-C1-X6= 62.0847 H5-C1-X6= 61.3169 Cl2-C1-O7=166.7708 H3-C1-O7= 64.7135 H4-C1-O7= 64.9812 H5-C1-O7= 85.957 X6-C1-O7= 96.7018 C1-O7-X8= 90. C1-O7-H9=151.7976 X8-O7-H9= 77.1179 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 -0.190963 0.163293 0.001789 2 17 1.629645 -0.051379 -0.000751 3 1 -0.601659 -0.306048 -0.880770 4 1 -0.597953 -0.305320 0.886519 5 1 -0.389163 1.227813 0.001541 6 8 -2.674873 -0.119887 0.000683 7 1 -3.570422 0.236343 -0.010715 ---------------------------------------------------------- Rotational constants (GHZ): 127.4896729 2.2725926 2.2642845 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 90.1373154936 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.918D-04 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) = -574.560016299 A.U. after 9 cycles Convg = 0.5369D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702651 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 = 0.2243665628D-01 E2= -0.7401292307D-01 alpha-beta T2 = 0.1295996938D+00 E2= -0.4710992345D+00 beta-beta T2 = 0.2243665628D-01 E2= -0.7401292307D-01 ANorm= 0.1083731058D+01 E2 = -0.6191250807D+00 EUMP2 = -0.57517914137935D+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= 2.99D-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 -0.000654829 0.001098922 0.005548801 2 17 0.000002390 0.000007537 -0.000058270 3 1 0.000014179 -0.000011993 0.000014626 4 1 -0.000009965 0.000010759 -0.000038618 5 1 -0.000008572 -0.000006705 -0.000031180 6 8 0.000717087 -0.001104467 -0.005448645 7 1 -0.000060290 0.000005948 0.000013286 ------------------------------------------------------------------- Cartesian Forces: Max 0.005548801 RMS 0.001743806 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000058( 1) 3 H 1 0.000009( 2) 2 -0.000038( 9) 4 H 1 0.000008( 3) 2 0.000078( 10) 3 0.000027( 16) 0 5 H 1 0.000008( 4) 2 0.000062( 11) 3 -0.000021( 17) 0 X 1 0.000000( 5) 2 -0.000085( 12) 3 -0.000029( 18) 0 6 O 1 0.005584( 6) 6 -0.000078( 13) 2 0.000019( 19) 0 X 7 0.000000( 7) 1 -0.000102( 14) 6 -0.000043( 20) 0 7 H 7 -0.000004( 8) 8 -0.000111( 15) 1 0.000021( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005584015 RMS 0.001219615 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Trust test= 1.42D+00 RLast= 5.19D-03 DXMaxT set to 1.98D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.04594 hox 0.02825 0.03514 hcclh1 0.00578 -0.01191 0.25139 hcclh2 0.00080 0.00947 -0.10844 0.25227 ocxcl -0.01969 -0.01152 -0.01182 -0.01241 0.03402 hoxc -0.01689 -0.02236 0.00503 -0.00580 0.01049 ccl 0.02651 0.02673 -0.00728 0.00751 -0.01730 ch1 -0.00386 -0.00264 0.00081 -0.00216 0.00552 ch2 -0.00646 -0.00532 0.00058 -0.00244 0.00143 ch3 -0.00981 -0.00395 0.00160 -0.00245 0.01232 ho 0.00182 0.00261 -0.00023 0.00183 -0.00118 hccl1 -0.02269 0.00678 -0.06072 0.05291 0.00276 hccl2 -0.01534 -0.02790 0.00576 -0.06183 0.04462 hccl3 -0.02924 -0.03053 0.05705 -0.01222 0.00943 CO -0.00479 -0.00048 -0.00135 -0.00110 0.00421 hoxc ccl ch1 ch2 ch3 hoxc 0.02587 ccl -0.02485 0.23549 ch1 0.00457 -0.00005 0.40579 ch2 0.00282 0.00000 0.00671 0.40510 ch3 0.00332 0.00051 0.00753 0.00715 0.40662 ho -0.00285 0.00425 -0.00499 -0.00479 -0.00560 hccl1 -0.00328 0.05133 0.00340 0.00175 0.00093 hccl2 0.02472 0.02745 0.00729 0.00854 0.00474 hccl3 0.02668 0.01063 0.00323 0.00213 0.00643 CO 0.00010 0.00841 0.00259 0.00230 0.00229 ho hccl1 hccl2 hccl3 CO ho 0.47933 hccl1 -0.00737 0.33082 hccl2 -0.01079 0.03681 0.35070 hccl3 -0.00568 0.03049 0.04876 0.36642 CO -0.00308 -0.00370 -0.00319 -0.00301 0.03597 Eigenvalues --- 0.00509 0.01335 0.02217 0.06011 0.12964 Eigenvalues --- 0.21278 0.25490 0.32745 0.39872 0.39899 Eigenvalues --- 0.41415 0.43238 0.46406 0.491091000.00000 RFO step: Lambda=-2.32876811D-07. Quartic linear search produced a step of 1.52771. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.68777 -0.00008 0.00013 0.00020 0.00032 1.68809 hox 1.34596 -0.00011 -0.00541 -0.00113 -0.00653 1.33943 hcclh1 2.08854 0.00003 -0.00014 0.00005 -0.00009 2.08845 hcclh2 -2.09743 -0.00002 0.00001 0.00003 0.00003 -2.09740 ocxcl 2.94206 0.00002 -0.00044 0.00043 -0.00001 2.94205 hoxc 3.58327 0.00002 -0.00577 0.00220 -0.00358 3.57969 ccl 3.46429 -0.00006 -0.00025 0.00020 -0.00005 3.46424 ch1 2.04218 0.00001 0.00005 -0.00002 0.00003 2.04222 ch2 2.04229 0.00001 -0.00002 -0.00001 -0.00003 2.04226 ch3 2.04622 0.00001 0.00002 -0.00002 0.00000 2.04623 ho 1.82144 0.00000 -0.00001 0.00001 0.00000 1.82144 hccl1 1.90226 -0.00004 0.00000 -0.00006 -0.00006 1.90220 hccl2 1.90113 0.00008 0.00020 -0.00010 0.00009 1.90122 hccl3 1.87225 0.00006 0.00012 -0.00010 0.00002 1.87226 CO 4.72431 0.00558 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.006534 0.001800 NO RMS Displacement 0.001925 0.001200 NO Predicted change in Energy=-3.671633D-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 1.833196( 1) 3 3 H 1 1.080694( 2) 2 108.988( 9) 4 4 H 1 1.080720( 3) 2 108.932( 10) 3 119.659( 16) 0 5 5 H 1 1.082816( 4) 2 107.273( 11) 3 -120.172( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.500000( 6) 6 96.720( 13) 2 168.567( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963866( 8) 8 76.744( 15) 1 205.101( 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 1.833196 3 1 1.021890 0.000000 -0.351627 4 1 -0.505855 -0.888326 -0.350633 5 1 -0.519681 0.893898 -0.321510 6 -1 -1.000000 0.000000 0.000000 7 8 0.292557 -0.492148 -2.433557 8 -1 -0.700572 -0.515344 -2.548258 9 1 0.172472 -0.274425 -3.364801 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.833196 0.000000 3 H 1.080694 2.411993 0.000000 4 H 1.080720 2.411249 1.767238 0.000000 5 H 1.082816 2.389954 1.782246 1.782515 0.000000 6 X 1.000000 2.088207 2.052238 1.075288 1.064485 7 O 2.500000 4.304995 2.260215 2.265611 2.653601 8 X 2.692582 4.466936 2.838599 2.237540 2.641418 9 H 3.380376 5.208092 3.142616 3.149954 3.332517 6 7 8 9 6 X 0.000000 7 O 2.799127 0.000000 8 X 2.617032 1.000000 0.000000 9 H 3.573777 0.963866 1.219422 0.000000 Interatomic angles: Cl2-C1-H3=108.9881 Cl2-C1-H4=108.9319 H3-C1-H4=109.6965 Cl2-C1-H5=107.2727 H3-C1-H5=110.929 H4-C1-H5=110.9521 Cl2-C1-X6= 90. H3-C1-X6=161.0119 H4-C1-X6= 62.0907 H5-C1-X6= 61.3188 Cl2-C1-O7=166.7609 H3-C1-O7= 64.6987 H4-C1-O7= 64.9848 H5-C1-O7= 85.9658 X6-C1-O7= 96.7203 C1-O7-X8= 90. C1-O7-H9=151.8153 X8-O7-H9= 76.7436 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 -0.190939 0.163437 0.001084 2 17 1.629621 -0.051428 -0.000447 3 1 -0.601568 -0.309536 -0.879587 4 1 -0.598135 -0.301520 0.887629 5 1 -0.389048 1.227966 -0.003615 6 8 -2.674829 -0.119916 0.000301 7 1 -3.570528 0.236071 -0.005728 ---------------------------------------------------------- Rotational constants (GHZ): 127.4666780 2.2726543 2.2643340 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 90.1380531122 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.918D-04 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) = -574.560015797 A.U. after 9 cycles Convg = 0.2733D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702651 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 = 0.2243670833D-01 E2= -0.7401316189D-01 alpha-beta T2 = 0.1295996673D+00 E2= -0.4710996934D+00 beta-beta T2 = 0.2243670833D-01 E2= -0.7401316189D-01 ANorm= 0.1083731094D+01 E2 = -0.6191260172D+00 EUMP2 = -0.57517914181443D+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= 3.57D-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 -0.000653468 0.001090007 0.005543499 2 17 0.000004934 0.000010551 -0.000053597 3 1 0.000012846 -0.000001427 0.000011030 4 1 -0.000010236 0.000009520 -0.000033069 5 1 -0.000007994 -0.000006939 -0.000031644 6 8 0.000689347 -0.001123429 -0.005450390 7 1 -0.000035429 0.000021717 0.000014172 ------------------------------------------------------------------- Cartesian Forces: Max 0.005543499 RMS 0.001742975 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000054( 1) 3 H 1 0.000009( 2) 2 -0.000030( 9) 4 H 1 0.000008( 3) 2 0.000066( 10) 3 0.000026( 16) 0 5 H 1 0.000008( 4) 2 0.000063( 11) 3 -0.000020( 17) 0 X 1 0.000000( 5) 2 -0.000064( 12) 3 -0.000009( 18) 0 6 O 1 0.005585( 6) 6 -0.000061( 13) 2 0.000033( 19) 0 X 7 0.000000( 7) 1 -0.000062( 14) 6 -0.000017( 20) 0 7 H 7 -0.000004( 8) 8 -0.000064( 15) 1 0.000046( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005585145 RMS 0.001219418 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Trust test= 1.18D+00 RLast= 7.46D-03 DXMaxT set to 1.98D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.03515 hox 0.01255 0.01559 hcclh1 0.00839 -0.00667 0.25138 hcclh2 -0.00113 0.00577 -0.10853 0.25235 ocxcl -0.01934 -0.00758 -0.01025 -0.01370 0.03836 hoxc -0.01140 -0.01224 0.00462 -0.00604 0.01382 ccl 0.02158 0.01687 -0.00774 0.00787 -0.02110 ch1 -0.00297 -0.00110 0.00080 -0.00215 0.00601 ch2 -0.00576 -0.00391 0.00064 -0.00248 0.00201 ch3 -0.00907 -0.00259 0.00163 -0.00247 0.01281 ho 0.00136 0.00181 -0.00023 0.00184 -0.00144 hccl1 -0.02664 -0.00054 -0.06014 0.05263 0.00179 hccl2 -0.00777 -0.01415 0.00549 -0.06173 0.04828 hccl3 -0.02337 -0.01955 0.05747 -0.01253 0.01374 CO -0.00477 -0.00041 -0.00134 -0.00109 0.00428 hoxc ccl ch1 ch2 ch3 hoxc 0.02503 ccl -0.02546 0.23683 ch1 0.00467 -0.00005 0.40576 ch2 0.00297 -0.00016 0.00671 0.40512 ch3 0.00344 0.00043 0.00752 0.00716 0.40662 ho -0.00293 0.00427 -0.00498 -0.00480 -0.00560 hccl1 -0.00095 0.05088 0.00356 0.00183 0.00104 hccl2 0.02360 0.02726 0.00710 0.00854 0.00467 hccl3 0.02813 0.00952 0.00320 0.00228 0.00649 CO 0.00031 0.00845 0.00259 0.00230 0.00228 ho hccl1 hccl2 hccl3 CO ho 0.47933 hccl1 -0.00746 0.32945 hccl2 -0.01072 0.03846 0.34900 hccl3 -0.00570 0.03112 0.04863 0.36734 CO -0.00308 -0.00372 -0.00321 -0.00304 0.03597 Eigenvalues --- 0.00528 0.01418 0.01769 0.04475 0.12947 Eigenvalues --- 0.21267 0.25048 0.32737 0.39872 0.39899 Eigenvalues --- 0.41415 0.43204 0.46164 0.489881000.00000 RFO step: Lambda=-1.81858636D-07. Quartic linear search produced a step of 0.62011. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.68809 -0.00006 0.00020 -0.00110 -0.00090 1.68718 hox 1.33943 -0.00006 -0.00405 0.00019 -0.00386 1.33556 hcclh1 2.08845 0.00003 -0.00006 0.00009 0.00003 2.08848 hcclh2 -2.09740 -0.00002 0.00002 0.00003 0.00005 -2.09735 ocxcl 2.94205 0.00003 -0.00001 -0.00014 -0.00015 2.94190 hoxc 3.57969 0.00005 -0.00222 0.00231 0.00009 3.57979 ccl 3.46424 -0.00005 -0.00003 0.00015 0.00011 3.46435 ch1 2.04222 0.00001 0.00002 -0.00001 0.00001 2.04223 ch2 2.04226 0.00001 -0.00002 -0.00001 -0.00003 2.04224 ch3 2.04623 0.00001 0.00000 -0.00002 -0.00002 2.04621 ho 1.82144 0.00000 0.00000 0.00000 0.00000 1.82145 hccl1 1.90220 -0.00003 -0.00004 -0.00017 -0.00021 1.90199 hccl2 1.90122 0.00007 0.00006 0.00004 0.00009 1.90131 hccl3 1.87226 0.00006 0.00001 -0.00007 -0.00005 1.87221 CO 4.72431 0.00559 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003863 0.001800 NO RMS Displacement 0.001028 0.001200 YES Predicted change in Energy=-1.664191D-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 1.833257( 1) 3 3 H 1 1.080700( 2) 2 108.976( 9) 4 4 H 1 1.080706( 3) 2 108.937( 10) 3 119.661( 16) 0 5 5 H 1 1.082807( 4) 2 107.270( 11) 3 -120.169( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.500000( 6) 6 96.668( 13) 2 168.559( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963868( 8) 8 76.522( 15) 1 205.107( 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 1.833257 3 1 1.021968 0.000000 -0.351418 4 1 -0.505860 -0.888269 -0.350725 5 1 -0.519638 0.893933 -0.321451 6 -1 -1.000000 0.000000 0.000000 7 8 0.290311 -0.492555 -2.433744 8 -1 -0.702923 -0.515590 -2.547561 9 1 0.165747 -0.275148 -3.364474 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.833257 0.000000 3 H 1.080700 2.411891 0.000000 4 H 1.080706 2.411367 1.767281 0.000000 5 H 1.082807 2.389959 1.782291 1.782496 0.000000 6 X 1.000000 2.088260 2.052279 1.075270 1.064517 7 O 2.500000 4.305135 2.261419 2.264828 2.653327 8 X 2.692582 4.466710 2.839741 2.236920 2.641195 9 H 3.379773 5.207647 3.144413 3.147961 3.331140 6 7 8 9 6 X 0.000000 7 O 2.798325 0.000000 8 X 2.616133 1.000000 0.000000 9 H 3.571324 0.963868 1.216449 0.000000 Interatomic angles: Cl2-C1-H3=108.9762 Cl2-C1-H4=108.9373 H3-C1-H4=109.7011 Cl2-C1-H5=107.2696 H3-C1-H5=110.9335 H4-C1-H5=110.9522 Cl2-C1-X6= 90. H3-C1-X6=161.0238 H4-C1-X6= 62.0901 H5-C1-X6= 61.3212 Cl2-C1-O7=166.7796 H3-C1-O7= 64.7625 H4-C1-O7= 64.9433 H5-C1-O7= 85.9506 X6-C1-O7= 96.6685 C1-O7-X8= 90. C1-O7-H9=151.7127 X8-O7-H9= 76.5222 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 -0.191010 0.163133 0.000480 2 17 1.629661 -0.051309 -0.000196 3 1 -0.600802 -0.309074 -0.880998 4 1 -0.598708 -0.302789 0.886270 5 1 -0.389308 1.227621 -0.003274 6 8 -2.674925 -0.120001 0.000068 7 1 -3.569959 0.237700 -0.002094 ---------------------------------------------------------- Rotational constants (GHZ): 127.4959793 2.2725603 2.2642505 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 90.1367348681 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.919D-04 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) = -574.560015881 A.U. after 9 cycles Convg = 0.5577D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702651 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 = 0.2243693578D-01 E2= -0.7401313941D-01 alpha-beta T2 = 0.1296005894D+00 E2= -0.4710998767D+00 beta-beta T2 = 0.2243693578D-01 E2= -0.7401313941D-01 ANorm= 0.1083731729D+01 E2 = -0.6191261555D+00 EUMP2 = -0.57517914203689D+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= 3.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648109 0.001085032 0.005551135 2 17 0.000007950 0.000010328 -0.000054250 3 1 0.000011765 0.000002843 0.000004171 4 1 -0.000010408 0.000007263 -0.000030390 5 1 -0.000007357 -0.000006187 -0.000035446 6 8 0.000662107 -0.001118398 -0.005446681 7 1 -0.000015948 0.000019119 0.000011461 ------------------------------------------------------------------- Cartesian Forces: Max 0.005551135 RMS 0.001742664 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000054( 1) 3 H 1 0.000010( 2) 2 -0.000016( 9) 4 H 1 0.000009( 3) 2 0.000059( 10) 3 0.000024( 16) 0 5 H 1 0.000009( 4) 2 0.000070( 11) 3 -0.000019( 17) 0 X 1 0.000000( 5) 2 -0.000041( 12) 3 0.000000( 18) 0 6 O 1 0.005583( 6) 6 -0.000040( 13) 2 0.000042( 19) 0 X 7 0.000000( 7) 1 -0.000030( 14) 6 -0.000004( 20) 0 7 H 7 -0.000005( 8) 8 -0.000028( 15) 1 0.000039( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005582790 RMS 0.001218677 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Trust test= 1.34D+00 RLast= 3.98D-03 DXMaxT set to 1.98D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.02838 hox 0.00389 0.00822 hcclh1 0.01091 -0.00189 0.25116 hcclh2 -0.00287 0.00210 -0.10857 0.25251 ocxcl -0.01558 0.00045 -0.01009 -0.01420 0.03990 hoxc -0.00622 -0.00403 0.00341 -0.00546 0.01285 ccl 0.01674 0.00639 -0.00802 0.00842 -0.02281 ch1 -0.00207 0.00073 0.00078 -0.00218 0.00622 ch2 -0.00499 -0.00225 0.00067 -0.00255 0.00228 ch3 -0.00829 -0.00094 0.00166 -0.00254 0.01309 ho 0.00089 0.00091 -0.00022 0.00185 -0.00154 hccl1 -0.02900 -0.00415 -0.05946 0.05233 0.00277 hccl2 -0.00159 -0.00230 0.00512 -0.06187 0.04899 hccl3 -0.01692 -0.00619 0.05757 -0.01296 0.01566 CO -0.00451 0.00022 -0.00134 -0.00110 0.00439 hoxc ccl ch1 ch2 ch3 hoxc 0.02134 ccl -0.02426 0.23867 ch1 0.00456 -0.00015 0.40575 ch2 0.00287 -0.00039 0.00672 0.40515 ch3 0.00339 0.00021 0.00753 0.00719 0.40664 ho -0.00282 0.00433 -0.00498 -0.00481 -0.00561 hccl1 0.00159 0.05027 0.00371 0.00195 0.00115 hccl2 0.02087 0.02654 0.00703 0.00860 0.00472 hccl3 0.02707 0.00806 0.00323 0.00248 0.00666 CO 0.00053 0.00846 0.00258 0.00231 0.00228 ho hccl1 hccl2 hccl3 CO ho 0.47933 hccl1 -0.00755 0.32850 hccl2 -0.01068 0.03976 0.34828 hccl3 -0.00572 0.03210 0.04873 0.36834 CO -0.00308 -0.00368 -0.00325 -0.00305 0.03597 Eigenvalues --- 0.00528 0.01415 0.01492 0.03672 0.12943 Eigenvalues --- 0.21263 0.24842 0.32729 0.39872 0.39899 Eigenvalues --- 0.41414 0.43179 0.46035 0.489351000.00000 RFO step: Lambda=-9.08033546D-08. Quartic linear search produced a step of 0.87941. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.68718 -0.00004 -0.00080 -0.00018 -0.00098 1.68621 hox 1.33556 -0.00003 -0.00340 0.00097 -0.00243 1.33313 hcclh1 2.08848 0.00002 0.00003 0.00012 0.00015 2.08863 hcclh2 -2.09735 -0.00002 0.00005 0.00005 0.00010 -2.09725 ocxcl 2.94190 0.00004 -0.00013 0.00084 0.00071 2.94261 hoxc 3.57979 0.00004 0.00008 0.00097 0.00105 3.58084 ccl 3.46435 -0.00005 0.00010 -0.00006 0.00004 3.46439 ch1 2.04223 0.00001 0.00001 0.00000 0.00001 2.04224 ch2 2.04224 0.00001 -0.00002 0.00002 -0.00001 2.04223 ch3 2.04621 0.00001 -0.00002 -0.00001 -0.00003 2.04618 ho 1.82145 0.00000 0.00000 0.00000 0.00000 1.82145 hccl1 1.90199 -0.00002 -0.00018 -0.00001 -0.00019 1.90180 hccl2 1.90131 0.00006 0.00008 -0.00002 0.00007 1.90138 hccl3 1.87221 0.00007 -0.00005 0.00010 0.00005 1.87226 CO 4.72431 0.00558 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002432 0.001800 NO RMS Displacement 0.000755 0.001200 YES Predicted change in Energy=-1.076889D-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 1.833277( 1) 3 3 H 1 1.080706( 2) 2 108.965( 9) 4 4 H 1 1.080701( 3) 2 108.941( 10) 3 119.670( 16) 0 5 5 H 1 1.082792( 4) 2 107.272( 11) 3 -120.164( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.500000( 6) 6 96.613( 13) 2 168.599( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963868( 8) 8 76.383( 15) 1 205.167( 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 1.833277 3 1 1.022040 0.000000 -0.351224 4 1 -0.505978 -0.888171 -0.350791 5 1 -0.519537 0.893957 -0.321497 6 -1 -1.000000 0.000000 0.000000 7 8 0.287889 -0.490890 -2.434368 8 -1 -0.705458 -0.513653 -2.547251 9 1 0.160108 -0.272027 -3.364320 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.833277 0.000000 3 H 1.080706 2.411765 0.000000 4 H 1.080701 2.411435 1.767396 0.000000 5 H 1.082792 2.390007 1.782275 1.782420 0.000000 6 X 1.000000 2.088278 2.052317 1.075156 1.064595 7 O 2.500000 4.305421 2.262618 2.264807 2.652162 8 X 2.692582 4.466603 2.840885 2.237072 2.640059 9 H 3.379095 5.207174 3.145740 3.147167 3.328695 6 7 8 9 6 X 0.000000 7 O 2.797459 0.000000 8 X 2.615164 1.000000 0.000000 9 H 3.569104 0.963868 1.214574 0.000000 Interatomic angles: Cl2-C1-H3=108.9653 Cl2-C1-H4=108.9411 H3-C1-H4=109.7116 Cl2-C1-H5=107.2724 H3-C1-H5=110.9327 H4-C1-H5=110.9465 Cl2-C1-X6= 90. H3-C1-X6=161.0347 H4-C1-X6= 62.0829 H5-C1-X6= 61.3268 Cl2-C1-O7=166.8423 H3-C1-O7= 64.8261 H4-C1-O7= 64.9421 H5-C1-O7= 85.8852 X6-C1-O7= 96.6126 C1-O7-X8= 90. C1-O7-H9=151.598 X8-O7-H9= 76.3829 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 -0.191085 0.162225 0.000152 2 17 1.629752 -0.050984 -0.000059 3 1 -0.600072 -0.309712 -0.881852 4 1 -0.598814 -0.304432 0.885536 5 1 -0.390153 1.226556 -0.003034 6 8 -2.675118 -0.119879 -0.000043 7 1 -3.569286 0.239989 -0.000220 ---------------------------------------------------------- Rotational constants (GHZ): 127.6616552 2.2723298 2.2640779 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 90.1354976000 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.917D-04 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) = -574.560017105 A.U. after 9 cycles Convg = 0.3912D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702651 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 = 0.2243688268D-01 E2= -0.7401283847D-01 alpha-beta T2 = 0.1296003486D+00 E2= -0.4710993895D+00 beta-beta T2 = 0.2243688268D-01 E2= -0.7401283847D-01 ANorm= 0.1083731569D+01 E2 = -0.6191250664D+00 EUMP2 = -0.57517914217164D+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= 4.80D-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 -0.000642295 0.001084486 0.005536119 2 17 0.000007559 0.000006367 -0.000042869 3 1 0.000007352 0.000002825 -0.000003826 4 1 -0.000006378 0.000004932 -0.000026352 5 1 -0.000006042 -0.000003732 -0.000030861 6 8 0.000642548 -0.001106912 -0.005440686 7 1 -0.000002744 0.000012034 0.000008474 ------------------------------------------------------------------- Cartesian Forces: Max 0.005536119 RMS 0.001738643 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000043( 1) 3 H 1 0.000008( 2) 2 0.000003( 9) 4 H 1 0.000007( 3) 2 0.000052( 10) 3 0.000015( 16) 0 5 H 1 0.000009( 4) 2 0.000060( 11) 3 -0.000014( 17) 0 X 1 0.000000( 5) 2 -0.000019( 12) 3 0.000004( 18) 0 6 O 1 0.005578( 6) 6 -0.000019( 13) 2 0.000027( 19) 0 X 7 0.000000( 7) 1 -0.000007( 14) 6 0.000003( 20) 0 7 H 7 -0.000005( 8) 8 -0.000005( 15) 1 0.000024( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005578264 RMS 0.001217492 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Trust test= 1.25D+00 RLast= 2.92D-03 DXMaxT set to 1.98D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.02343 hox 0.00043 0.00948 hcclh1 0.01363 0.00199 0.25064 hcclh2 -0.00506 -0.00152 -0.10851 0.25280 ocxcl -0.01050 0.00752 -0.01112 -0.01403 0.03795 hoxc -0.00054 0.00082 0.00075 -0.00353 0.00771 ccl 0.00993 -0.00463 -0.00763 0.00908 -0.02187 ch1 -0.00077 0.00280 0.00066 -0.00225 0.00596 ch2 -0.00382 -0.00035 0.00060 -0.00266 0.00211 ch3 -0.00698 0.00129 0.00160 -0.00267 0.01293 ho 0.00013 -0.00030 -0.00015 0.00189 -0.00141 hccl1 -0.02940 -0.00372 -0.05891 0.05192 0.00377 hccl2 0.00654 0.01018 0.00422 -0.06221 0.04715 hccl3 -0.00739 0.00899 0.05678 -0.01360 0.01395 CO -0.00417 0.00081 -0.00137 -0.00112 0.00431 hoxc ccl ch1 ch2 ch3 hoxc 0.01527 ccl -0.01835 0.23998 ch1 0.00345 -0.00023 0.40574 ch2 0.00190 -0.00057 0.00673 0.40518 ch3 0.00240 -0.00004 0.00755 0.00723 0.40670 ho -0.00226 0.00438 -0.00497 -0.00482 -0.00562 hccl1 0.00299 0.04916 0.00392 0.00215 0.00137 hccl2 0.01415 0.02628 0.00691 0.00862 0.00480 hccl3 0.01907 0.00717 0.00320 0.00261 0.00687 CO 0.00014 0.00844 0.00258 0.00231 0.00229 ho hccl1 hccl2 hccl3 CO ho 0.47933 hccl1 -0.00768 0.32834 hccl2 -0.01062 0.04117 0.34721 hccl3 -0.00572 0.03366 0.04822 0.36850 CO -0.00308 -0.00363 -0.00328 -0.00306 0.03597 Eigenvalues --- 0.00607 0.01138 0.01529 0.03209 0.12938 Eigenvalues --- 0.21243 0.24600 0.32718 0.39872 0.39899 Eigenvalues --- 0.41413 0.43169 0.45856 0.488641000.00000 RFO step: Lambda=-3.37657860D-08. Quartic linear search produced a step of 0.74618. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.68621 -0.00002 -0.00073 -0.00016 -0.00089 1.68532 hox 1.33313 -0.00001 -0.00181 0.00124 -0.00058 1.33255 hcclh1 2.08863 0.00002 0.00011 0.00001 0.00012 2.08874 hcclh2 -2.09725 -0.00001 0.00007 -0.00002 0.00005 -2.09720 ocxcl 2.94261 0.00003 0.00053 -0.00020 0.00033 2.94294 hoxc 3.58084 0.00002 0.00079 0.00060 0.00138 3.58222 ccl 3.46439 -0.00004 0.00003 -0.00011 -0.00008 3.46432 ch1 2.04224 0.00001 0.00001 0.00000 0.00001 2.04225 ch2 2.04223 0.00001 -0.00001 0.00001 0.00000 2.04223 ch3 2.04618 0.00001 -0.00002 0.00002 -0.00001 2.04617 ho 1.82145 -0.00001 0.00000 0.00000 0.00000 1.82144 hccl1 1.90180 0.00000 -0.00014 0.00005 -0.00010 1.90171 hccl2 1.90138 0.00005 0.00005 0.00009 0.00014 1.90152 hccl3 1.87226 0.00006 0.00004 0.00007 0.00011 1.87236 CO 4.72431 0.00558 0.00000 0.00000 0.00000 4.72431 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001381 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-4.685982D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ocx 96.6126 -DE/DX = 0. ! ! hox 76.3829 -DE/DX = 0. ! ! hcclh1 119.6695 -DE/DX = 0. ! ! hcclh2 -120.1637 -DE/DX = 0. ! ! ocxcl 168.5992 -DE/DX = 0. ! ! hoxc 205.1669 -DE/DX = 0. ! ! ccl 1.8333 -DE/DX = 0. ! ! ch1 1.0807 -DE/DX = 0. ! ! ch2 1.0807 -DE/DX = 0. ! ! ch3 1.0828 -DE/DX = 0. ! ! ho 0.9639 -DE/DX = 0. ! ! hccl1 108.9653 -DE/DX = 0. ! ! hccl2 108.9411 -DE/DX = 0.0001 ! ! hccl3 107.2724 -DE/DX = 0.0001 ! ! CO 2.5 -DE/DX = 0.0056 ! ------------------------------------------------------------------------ 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 1.833277( 1) 3 3 H 1 1.080706( 2) 2 108.965( 9) 4 4 H 1 1.080701( 3) 2 108.941( 10) 3 119.670( 16) 0 5 5 H 1 1.082792( 4) 2 107.272( 11) 3 -120.164( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.500000( 6) 6 96.613( 13) 2 168.599( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963868( 8) 8 76.383( 15) 1 205.167( 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 1.833277 3 1 1.022040 0.000000 -0.351224 4 1 -0.505978 -0.888171 -0.350791 5 1 -0.519537 0.893957 -0.321497 6 -1 -1.000000 0.000000 0.000000 7 8 0.287889 -0.490890 -2.434368 8 -1 -0.705458 -0.513653 -2.547251 9 1 0.160108 -0.272027 -3.364320 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.833277 0.000000 3 H 1.080706 2.411765 0.000000 4 H 1.080701 2.411435 1.767396 0.000000 5 H 1.082792 2.390007 1.782275 1.782420 0.000000 6 X 1.000000 2.088278 2.052317 1.075156 1.064595 7 O 2.500000 4.305421 2.262618 2.264807 2.652162 8 X 2.692582 4.466603 2.840885 2.237072 2.640059 9 H 3.379095 5.207174 3.145740 3.147167 3.328695 6 7 8 9 6 X 0.000000 7 O 2.797459 0.000000 8 X 2.615164 1.000000 0.000000 9 H 3.569104 0.963868 1.214574 0.000000 Interatomic angles: Cl2-C1-H3=108.9653 Cl2-C1-H4=108.9411 H3-C1-H4=109.7116 Cl2-C1-H5=107.2724 H3-C1-H5=110.9327 H4-C1-H5=110.9465 Cl2-C1-X6= 90. H3-C1-X6=161.0347 H4-C1-X6= 62.0829 H5-C1-X6= 61.3268 Cl2-C1-O7=166.8423 H3-C1-O7= 64.8261 H4-C1-O7= 64.9421 H5-C1-O7= 85.8852 X6-C1-O7= 96.6126 C1-O7-X8= 90. C1-O7-H9=151.598 X8-O7-H9= 76.3829 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 -0.191085 0.162225 0.000152 2 17 1.629752 -0.050984 -0.000059 3 1 -0.600072 -0.309712 -0.881852 4 1 -0.598814 -0.304432 0.885536 5 1 -0.390153 1.226556 -0.003034 6 8 -2.675118 -0.119879 -0.000043 7 1 -3.569286 0.239989 -0.000220 ---------------------------------------------------------- Rotational constants (GHZ): 127.6616552 2.2723298 2.2640779 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 90.1354976000 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.66312 -20.21136 -11.10768 -10.38992 -7.85803 Alpha occ. eigenvalues -- -7.85578 -7.85577 -0.95612 -0.93690 -0.73637 Alpha occ. eigenvalues -- -0.43606 -0.43036 -0.37551 -0.28786 -0.28052 Alpha occ. eigenvalues -- -0.27169 -0.14219 -0.14199 Alpha virt. eigenvalues -- 0.19477 0.23030 0.24100 0.24690 0.27840 Alpha virt. eigenvalues -- 0.28091 0.29329 0.37919 0.40128 0.42696 Alpha virt. eigenvalues -- 0.45031 0.45114 0.48510 0.49100 0.49808 Alpha virt. eigenvalues -- 0.56628 0.64314 0.69771 0.70074 0.72561 Alpha virt. eigenvalues -- 0.75532 0.75762 0.95094 0.97279 0.97799 Alpha virt. eigenvalues -- 0.98750 1.02490 1.22181 1.24403 1.25839 Alpha virt. eigenvalues -- 1.31669 1.31843 1.32285 1.46392 1.53215 Alpha virt. eigenvalues -- 1.56703 1.59721 1.61960 1.70237 1.88032 Alpha virt. eigenvalues -- 1.90880 1.96409 1.98113 1.99580 2.03785 Alpha virt. eigenvalues -- 2.18691 2.19564 2.23450 2.49673 2.61083 Alpha virt. eigenvalues -- 2.62275 2.66272 2.83756 2.84133 2.92921 Alpha virt. eigenvalues -- 2.96815 2.98235 2.98395 3.04477 3.06179 Alpha virt. eigenvalues -- 3.10594 3.39682 3.55280 3.59134 3.76825 Alpha virt. eigenvalues -- 3.85844 3.87934 4.30957 4.31167 4.63154 Alpha virt. eigenvalues -- 5.86798 5.87966 6.41217 10.58604 25.22112 Alpha virt. eigenvalues -- 26.86892 26.87177 27.36394 51.90427 219.44271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.313053 -0.004050 0.413509 0.413483 0.404855 -0.040589 2 Cl -0.004050 17.261862 -0.041596 -0.041707 -0.055849 0.009736 3 H 0.413509 -0.041596 0.489358 -0.008511 -0.019402 -0.042767 4 H 0.413483 -0.041707 -0.008511 0.489650 -0.019402 -0.042631 5 H 0.404855 -0.055849 -0.019402 -0.019402 0.555004 -0.017639 6 O -0.040589 0.009736 -0.042767 -0.042631 -0.017639 9.036947 7 H 0.006501 0.001528 0.000137 0.000133 0.001713 0.192265 7 1 C 0.006501 2 Cl 0.001528 3 H 0.000137 4 H 0.000133 5 H 0.001713 6 O 0.192265 7 H 0.634690 Total atomic charges: 1 1 C -0.506762 2 Cl -0.129925 3 H 0.209273 4 H 0.208984 5 H 0.150720 6 O -1.095322 7 H 0.163032 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.062216 2 Cl -0.129925 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 O -0.932290 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 517.4549 Charge= -1.0000 electrons Dipole moment (Debye): X= 6.9361 Y= 1.2995 Z= 0.0002 Tot= 7.0568 Quadrupole moment (Debye-Ang): XX= -60.1654 YY= -30.0332 ZZ= -30.0709 XY= -3.5402 XZ= 0.0011 YZ= -0.0001 Octapole moment (Debye-Ang**2): XXX= 56.0749 YYY= 2.1909 ZZZ= 0.0095 XYY= 3.9418 XXY= 11.6043 XXZ= -0.0038 XZZ= 3.8170 YZZ= -0.4016 YYZ= -0.0076 XYZ= -0.0012 Hexadecapole moment (Debye-Ang**3): XXXX= -735.5603 YYYY= -44.8558 ZZZZ= -42.9612 XXXY= -42.6593 XXXZ= 0.0142 YYYX= -3.8942 YYYZ= -0.0045 ZZZX= -0.0052 ZZZY= 0.0009 XXYY= -123.5535 XXZZ= -123.8249 YYZZ= -15.0763 XXYZ= 0.0001 YYXZ= 0.0047 ZZXY= -0.6411 N-N= 9.013549759997D+01 E-N=-1.554061787237D+03 KE= 5.745452119814D+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=96.61261053\ho x=76.3828849\hcclh1=119.66953783\hcclh2=-120.16371157\ocxcl=168.599202 3\hoxc=205.16689829\ccl=1.83327748\ch1=1.08070556\ch2=1.08070135\ch3=1 .08279172\ho=0.96386773\hccl1=108.96525596\hccl2=108.94109893\hccl3=10 7.27240515\CO=2.5\\Version=SGI-G94RevC.3\HF=-574.5600171\MP2=-575.1791 422\RMSD=3.912e-09\RMSF=1.739e-03\Dipole=-0.4155259,0.7090122,2.804934 1\PG=C01 [X(C1H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 1 hours 9 minutes 46.6 seconds. File lengths (MBytes): RWF= 294 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94