Entering Gaussian System, Link 0=g94 Input=path2_35_res.com Output=path2_35_res.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-12888.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 12890. 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 28-Feb-1998 *************************************** %chk=/itchy-tmp/path2_35 %mem=16000000 %rwf=/itchy-tmp/path2_35 %d2e=/itchy-tmp/path2_35 %int=/itchy-tmp/path2_35 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/path2_35.chk". Title: MP2(full)/6-311+G**, SN2(MeCl by hydroxide) Route: # MP2(FULL)/6-311+G** OPT=(Z-MATRIX) OPTCYC=100 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 15 17 18 19 20 21 22 23 24 25 28 26 29 30 31 Trust test= 1.82D+00 RLast= 3.08D-02 DXMaxT set to 2.52D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.76786 hoc -0.03864 0.21363 hcoh1 -0.28879 0.00905 0.33139 hcoh2 -0.19943 -0.00160 -0.04920 0.31651 clcxo 0.70150 -0.02329 -0.27969 -0.20754 0.70998 hoch -0.21152 0.01323 0.06792 0.04273 -0.15967 ch1 -0.05722 0.00682 0.02483 0.01518 -0.05186 ch2 -0.03504 0.00874 0.01330 0.00720 -0.02487 ch3 -0.06622 0.00561 0.01510 0.00971 -0.06593 ho 0.07845 0.01022 -0.01761 -0.01368 0.06124 hco1 0.05238 -0.00596 -0.08907 0.04087 0.04106 hco2 -0.10205 0.00021 0.02866 -0.03248 -0.10194 hco3 -0.32630 0.03953 0.13761 0.05249 -0.28958 CO 0.39796 0.01533 -0.14612 -0.10249 0.38804 CCl -0.00230 -0.00320 -0.00136 -0.00104 0.00194 hoch ch1 ch2 ch3 ho hoch 0.07453 ch1 0.01666 0.35889 ch2 0.01095 0.00665 0.35559 ch3 0.01323 0.00537 0.00261 0.35664 ho -0.02195 -0.00119 -0.00006 -0.00287 0.56104 hco1 -0.00965 -0.01545 -0.01356 -0.01416 0.00503 hco2 0.02779 -0.00458 -0.00743 -0.00185 -0.00758 hco3 0.07301 0.02135 0.01101 0.01918 -0.01202 CO -0.09464 -0.03171 -0.01511 -0.02471 0.02523 CCl 0.00172 -0.00084 -0.00065 -0.00072 -0.00002 hco1 hco2 hco3 CO CCl hco1 0.36465 hco2 0.01115 0.37377 hco3 0.02826 0.08779 0.49853 CO 0.07524 -0.00259 -0.13705 0.59997 CCl -0.00060 -0.00067 -0.00108 0.00122 0.01313 Eigenvalues --- -0.00108 0.05294 0.08855 0.20164 0.24236 Eigenvalues --- 0.28785 0.31587 0.35009 0.35509 0.36630 Eigenvalues --- 0.45184 0.49754 0.55782 2.116181000.00000 RFO step: Lambda=-1.10259831D-03. Quartic linear search produced a step of 4.27169. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.56423 -0.00966 -0.07300 -0.14699 -0.21998 2.34424 hoc 1.79822 -0.00001 0.00057 -0.00219 -0.00163 1.79660 hcoh1 2.07573 0.00249 -0.02124 -0.00248 -0.02372 2.05201 hcoh2 -2.13172 0.00176 -0.01978 -0.00328 -0.02306 -2.15478 clcxo 1.03411 -0.00783 0.00457 0.09281 0.09738 1.13149 hoch -0.58706 0.00135 -0.10364 -0.19396 -0.29760 -0.88467 ch1 2.06175 0.00051 0.00077 0.00058 0.00135 2.06310 ch2 2.07520 0.00023 -0.00095 -0.00103 -0.00198 2.07322 ch3 2.06576 0.00062 -0.00240 -0.00161 -0.00402 2.06174 ho 1.84077 -0.00041 0.00033 0.00240 0.00273 1.84350 hco1 1.93897 -0.00049 0.00061 0.00567 0.00628 1.94525 hco2 1.93738 0.00086 -0.00798 0.00258 -0.00540 1.93198 hco3 1.87510 0.00295 -0.00713 -0.01258 -0.01971 1.85538 CO 2.69079 -0.00397 0.01555 0.00131 0.01685 2.70764 CCl 6.61404 -0.00317 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.009656 0.000450 NO RMS Force 0.003704 0.000300 NO Maximum Displacement 0.297603 0.001800 NO RMS Displacement 0.099435 0.001200 NO Predicted change in Energy=-9.743380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.432824( 1) 3 3 H 1 1.091746( 2) 2 111.455( 8) 4 4 H 1 1.097100( 3) 2 110.694( 9) 3 117.572( 14) 0 5 5 H 1 1.091028( 4) 2 106.306( 10) 3 -123.460( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 134.315( 12) 2 64.830( 17) 0 8 7 H 2 0.975536( 7) 1 102.938( 13) 3 -50.688( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.432824 3 1 1.016096 0.000000 -0.399324 4 1 -0.475038 -0.909758 -0.387695 5 1 -0.577346 0.873602 -0.306319 6 -1 -1.000000 0.000000 0.000000 7 17 2.445121 -2.266490 1.065086 8 1 0.602358 -0.735616 1.651235 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432824 0.000000 3 H 1.091746 2.095046 0.000000 4 H 1.097100 2.089882 1.746790 0.000000 5 H 1.091028 2.030056 1.819584 1.788145 0.000000 6 X 1.000000 1.747279 2.055262 1.119621 1.017668 7 Cl 3.500000 3.354224 3.053455 3.532509 4.569052 8 H 1.905398 0.975536 2.217454 2.312648 2.795229 6 7 8 6 X 0.000000 7 Cl 4.259136 0.000000 8 H 2.415628 2.466357 0.000000 Interatomic angles: O2-C1-H3=111.4548 O2-C1-H4=110.6943 H3-C1-H4=105.8867 O2-C1-H5=106.3057 H3-C1-H5=112.943 H4-C1-H5=109.6113 O2-C1-X6= 90. H3-C1-X6=158.5452 H4-C1-X6= 64.3423 H5-C1-X6= 58.0502 O2-C1-Cl7= 72.2833 H3-C1-Cl7= 57.3919 H4-C1-Cl7= 82.7061 H5-C1-Cl7=166.816 X6-C1-Cl7=134.3153 C1-O2-H8=102.9375 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.751545 -0.618932 -0.004908 2 8 -1.548582 0.799425 -0.012022 3 1 -1.069255 -1.123409 -0.691854 4 1 -1.540799 -1.035760 0.987800 5 1 -2.801555 -0.779372 -0.254062 6 17 1.699709 -0.036834 -0.002085 7 1 -0.585522 0.882911 0.119187 ---------------------------------------------------------- Rotational constants (GHZ): 25.3024254 2.6765979 2.4569581 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.1110756973 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.079D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.661511261 A.U. after 11 cycles Convg = 0.2648D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10244022D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37601680 words. Actual scratch disk usage= 37134883 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 = 0.1960415643D-01 E2= -0.7048025074D-01 alpha-beta T2 = 0.1174251900D+00 E2= -0.4564021414D+00 beta-beta T2 = 0.1960415643D-01 E2= -0.7048025074D-01 ANorm= 0.1075468969D+01 E2 = -0.5973626429D+00 EUMP2 = -0.57525887390345D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002509405 -0.006585797 0.012176722 2 8 0.003644025 -0.005799195 -0.009227276 3 1 0.000711079 0.004887122 0.000058731 4 1 -0.002273535 0.001385109 -0.000715563 5 1 0.001863574 0.001364884 -0.003163549 6 17 -0.003571967 0.002084397 0.001204804 7 1 0.002136229 0.002663480 -0.000333869 ------------------------------------------------------------------- Cartesian Forces: Max 0.012176722 RMS 0.004405923 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.009561( 1) 3 H 1 0.000640( 2) 2 -0.000649( 8) 4 H 1 0.000089( 3) 2 0.001516( 9) 3 0.005152( 14) 0 5 H 1 0.000995( 4) 2 0.006196( 10) 3 0.004566( 15) 0 X 1 0.000000( 5) 2 0.012756( 11) 3 0.005668( 16) 0 6 Cl 1 -0.003479( 6) 6 -0.010555( 12) 2 -0.009356( 17) 0 7 H 2 -0.000764( 7) 1 -0.000308( 13) 3 0.006001( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012756300 RMS 0.005887341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 17 18 19 20 21 22 23 24 25 28 26 29 30 32 31 Trust test=-8.69D-01 RLast= 3.85D-01 DXMaxT set to 1.26D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.71087 hoc -0.04889 0.21495 hcoh1 -0.27309 0.01383 0.32705 hcoh2 -0.18660 0.00212 -0.05255 0.31380 clcxo 0.60879 -0.03115 -0.25060 -0.18595 0.59013 hoch -0.22060 0.01798 0.07706 0.05004 -0.16432 ch1 -0.05637 0.00767 0.02506 0.01542 -0.04849 ch2 -0.03482 0.00912 0.01326 0.00730 -0.02265 ch3 -0.06163 0.00669 0.01403 0.00894 -0.05870 ho 0.07936 0.00938 -0.01889 -0.01464 0.06143 hco1 0.05176 -0.00671 -0.08936 0.04078 0.03872 hco2 -0.10077 0.00203 0.02842 -0.03272 -0.09454 hco3 -0.32188 0.04444 0.14041 0.05504 -0.27278 CO 0.39049 0.00923 -0.14694 -0.10320 0.36192 CCl -0.00236 -0.00327 -0.00132 -0.00101 0.00184 hoch ch1 ch2 ch3 ho hoch 0.09357 ch1 0.01883 0.35905 ch2 0.01182 0.00661 0.35550 ch3 0.01529 0.00536 0.00254 0.35634 ho -0.02546 -0.00160 -0.00019 -0.00317 0.56169 hco1 -0.01078 -0.01574 -0.01369 -0.01424 0.00547 hco2 0.03127 -0.00428 -0.00731 -0.00193 -0.00820 hco3 0.08723 0.02234 0.01102 0.01943 -0.01447 CO -0.10970 -0.03302 -0.01520 -0.02461 0.02839 CCl 0.00170 -0.00085 -0.00065 -0.00071 -0.00001 hco1 hco2 hco3 CO CCl hco1 0.36474 hco2 0.01094 0.37406 hco3 0.02681 0.09003 0.50518 CO 0.07677 -0.00434 -0.14556 0.60993 CCl -0.00059 -0.00066 -0.00112 0.00122 0.01313 Eigenvalues --- 0.00903 0.05231 0.08593 0.20153 0.23961 Eigenvalues --- 0.28047 0.31485 0.35011 0.35456 0.36630 Eigenvalues --- 0.45099 0.49769 0.55761 1.975861000.00000 RFO step: Lambda=-1.54184644D-04. Quartic linear search produced a step of -0.55072. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.34424 -0.01055 0.12115 -0.00594 0.11521 2.45945 hoc 1.79660 -0.00031 0.00089 -0.00367 -0.00278 1.79382 hcoh1 2.05201 0.00515 0.01306 0.00049 0.01356 2.06557 hcoh2 -2.15478 0.00457 0.01270 0.00173 0.01443 -2.14035 clcxo 1.13149 -0.00936 -0.05363 -0.00173 -0.05536 1.07614 hoch -0.88467 0.00600 0.16390 0.01613 0.18002 -0.70464 ch1 2.06310 0.00064 -0.00074 -0.00069 -0.00143 2.06167 ch2 2.07322 0.00009 0.00109 -0.00082 0.00026 2.07348 ch3 2.06174 0.00099 0.00221 0.00005 0.00226 2.06400 ho 1.84350 -0.00076 -0.00150 0.00099 -0.00051 1.84299 hco1 1.94525 -0.00065 -0.00346 0.00023 -0.00323 1.94202 hco2 1.93198 0.00152 0.00297 -0.00036 0.00262 1.93460 hco3 1.85538 0.00620 0.01086 0.00065 0.01151 1.86689 CO 2.70764 -0.00956 -0.00928 -0.00241 -0.01169 2.69596 CCl 6.61404 -0.00348 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.010555 0.000450 NO RMS Force 0.005457 0.000300 NO Maximum Displacement 0.180023 0.001800 NO RMS Displacement 0.057411 0.001200 NO Predicted change in Energy=-2.389568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.426639( 1) 3 3 H 1 1.090987( 2) 2 111.269( 8) 4 4 H 1 1.097240( 3) 2 110.844( 9) 3 118.348( 14) 0 5 5 H 1 1.092222( 4) 2 106.965( 10) 3 -122.633( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 140.916( 12) 2 61.658( 17) 0 8 7 H 2 0.975266( 7) 1 102.778( 13) 3 -40.373( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.426639 3 1 1.016674 0.000000 -0.395760 4 1 -0.486906 -0.902454 -0.390430 5 1 -0.563356 0.879779 -0.318698 6 -1 -1.000000 0.000000 0.000000 7 17 2.716793 -1.942086 1.047539 8 1 0.724597 -0.616095 1.642348 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426639 0.000000 3 H 1.090987 2.086807 0.000000 4 H 1.097240 2.086442 1.753626 0.000000 5 H 1.092222 2.034105 1.810095 1.785313 0.000000 6 X 1.000000 1.742211 2.055140 1.109109 1.032587 7 Cl 3.500000 3.361009 2.957231 3.662278 4.537500 8 H 1.897873 0.975266 2.149132 2.383679 2.782475 6 7 8 6 X 0.000000 7 Cl 4.322451 0.000000 8 H 2.459901 2.465947 0.000000 Interatomic angles: O2-C1-H3=111.2694 O2-C1-H4=110.8443 H3-C1-H4=106.526 O2-C1-H5=106.9651 H3-C1-H5=112.0125 H4-C1-H5=109.2559 O2-C1-X6= 90. H3-C1-X6=158.7306 H4-C1-X6= 63.6563 H5-C1-X6= 58.9498 O2-C1-Cl7= 72.5846 H3-C1-Cl7= 52.0639 H4-C1-Cl7= 89.6892 H5-C1-Cl7=159.1724 X6-C1-Cl7=140.9164 C1-O2-H8=102.7784 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.749787 -0.616056 -0.004837 2 8 -1.554094 0.797097 -0.005411 3 1 -0.984197 -1.121851 -0.595004 4 1 -1.676906 -1.019892 1.012778 5 1 -2.753859 -0.798911 -0.393878 6 17 1.701896 -0.036506 -0.001585 7 1 -0.585791 0.880808 0.075368 ---------------------------------------------------------- Rotational constants (GHZ): 25.4398163 2.6700290 2.4528484 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.1804407462 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.039D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.661964279 A.U. after 10 cycles Convg = 0.8574D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10365396D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37587733 words. Actual scratch disk usage= 37121162 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 = 0.1959464067D-01 E2= -0.7050574947D-01 alpha-beta T2 = 0.1172724400D+00 E2= -0.4562852704D+00 beta-beta T2 = 0.1959464067D-01 E2= -0.7050574947D-01 ANorm= 0.1075389102D+01 E2 = -0.5972967693D+00 EUMP2 = -0.57525926104789D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003048972 -0.004003474 0.007602549 2 8 0.005954535 -0.004335620 -0.005973555 3 1 0.000880881 0.003566080 -0.000092385 4 1 -0.001783614 0.000692837 -0.000936551 5 1 0.001053394 0.000847656 -0.002277559 6 17 -0.003498234 0.001960148 0.001359177 7 1 0.000442011 0.001272372 0.000318324 ------------------------------------------------------------------- Cartesian Forces: Max 0.007602549 RMS 0.003221641 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.005655( 1) 3 H 1 0.000854( 2) 2 -0.000481( 8) 4 H 1 0.000555( 3) 2 0.001640( 9) 3 0.003679( 14) 0 5 H 1 0.000804( 4) 2 0.004409( 10) 3 0.002654( 15) 0 X 1 0.000000( 5) 2 0.013903( 11) 3 0.002775( 16) 0 6 Cl 1 -0.003396( 6) 6 -0.009043( 12) 2 -0.008868( 17) 0 7 H 2 -0.000405( 7) 1 0.000771( 13) 3 0.002257( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013902975 RMS 0.005029914 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 22 23 24 25 28 26 29 30 32 31 33 Trust test= 1.27D+00 RLast= 1.64D-01 DXMaxT set to 1.78D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.60584 hoc -0.06427 0.21892 hcoh1 -0.28104 0.02717 0.35361 hcoh2 -0.19161 0.01217 -0.03330 0.32766 clcxo 0.50101 -0.04519 -0.25131 -0.18556 0.48053 hoch -0.22784 0.02604 0.09630 0.06475 -0.16604 ch1 -0.05519 0.00993 0.03016 0.01925 -0.04680 ch2 -0.03714 0.01072 0.01786 0.01081 -0.02459 ch3 -0.05994 0.00936 0.01904 0.01261 -0.05575 ho 0.08078 0.00737 -0.02385 -0.01833 0.06182 hco1 0.04464 -0.00712 -0.08792 0.04197 0.03123 hco2 -0.10388 0.00692 0.03838 -0.02551 -0.09556 hco3 -0.31052 0.05655 0.16767 0.07567 -0.25885 CO 0.37440 -0.00530 -0.17419 -0.12330 0.34062 CCl -0.00253 -0.00336 -0.00138 -0.00104 0.00167 hoch ch1 ch2 ch3 ho hoch 0.10643 ch1 0.02198 0.35974 ch2 0.01396 0.00725 0.35604 ch3 0.01871 0.00616 0.00334 0.35715 ho -0.02953 -0.00242 -0.00083 -0.00405 0.56262 hco1 -0.01069 -0.01549 -0.01358 -0.01382 0.00548 hco2 0.03813 -0.00240 -0.00562 -0.00004 -0.01005 hco3 0.10324 0.02564 0.01434 0.02346 -0.01861 CO -0.12840 -0.03703 -0.01923 -0.02879 0.03337 CCl 0.00160 -0.00087 -0.00066 -0.00072 0.00002 hco1 hco2 hco3 CO CCl hco1 0.36448 hco2 0.01149 0.37769 hco3 0.02861 0.10008 0.52094 CO 0.07449 -0.01437 -0.16495 0.63085 CCl -0.00060 -0.00067 -0.00121 0.00127 0.01313 Eigenvalues --- 0.00724 0.04878 0.08543 0.20113 0.23603 Eigenvalues --- 0.27355 0.31391 0.35013 0.35414 0.36635 Eigenvalues --- 0.45007 0.49796 0.55763 1.880151000.00000 RFO step: Lambda=-2.32235273D-04. Quartic linear search produced a step of 0.63880. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.45945 -0.00904 -0.06693 0.04013 -0.02680 2.43265 hoc 1.79382 0.00077 -0.00281 0.00269 -0.00013 1.79370 hcoh1 2.06557 0.00368 -0.00649 -0.00353 -0.01002 2.05555 hcoh2 -2.14035 0.00265 -0.00551 -0.00332 -0.00883 -2.14918 clcxo 1.07614 -0.00887 0.02684 -0.04992 -0.02307 1.05306 hoch -0.70464 0.00226 -0.07511 0.03456 -0.04055 -0.74520 ch1 2.06167 0.00085 -0.00005 0.00049 0.00044 2.06211 ch2 2.07348 0.00055 -0.00109 0.00146 0.00036 2.07385 ch3 2.06400 0.00080 -0.00112 -0.00044 -0.00156 2.06244 ho 1.84299 -0.00040 0.00142 0.00072 0.00214 1.84513 hco1 1.94202 -0.00048 0.00195 -0.00138 0.00056 1.94258 hco2 1.93460 0.00164 -0.00178 -0.00025 -0.00203 1.93257 hco3 1.86689 0.00441 -0.00524 0.00364 -0.00160 1.86529 CO 2.69596 -0.00566 0.00330 -0.00098 0.00232 2.69828 CCl 6.61404 -0.00340 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.009043 0.000450 NO RMS Force 0.004165 0.000300 NO Maximum Displacement 0.040553 0.001800 NO RMS Displacement 0.014360 0.001200 NO Predicted change in Energy=-1.704496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.427868( 1) 3 3 H 1 1.091219( 2) 2 111.302( 8) 4 4 H 1 1.097432( 3) 2 110.728( 9) 3 117.775( 14) 0 5 5 H 1 1.091396( 4) 2 106.874( 10) 3 -123.139( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 139.381( 12) 2 60.336( 17) 0 8 7 H 2 0.976399( 7) 1 102.771( 13) 3 -42.697( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.427868 3 1 1.016667 0.000000 -0.396418 4 1 -0.478294 -0.908144 -0.388415 5 1 -0.570949 0.874532 -0.316788 6 -1 -1.000000 0.000000 0.000000 7 17 2.656685 -1.979977 1.127704 8 1 0.699855 -0.645733 1.643708 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427868 0.000000 3 H 1.091219 2.088452 0.000000 4 H 1.097432 2.086234 1.749199 0.000000 5 H 1.091396 2.033375 1.814297 1.786519 0.000000 6 X 1.000000 1.743217 2.055260 1.117036 1.024327 7 Cl 3.500000 3.326918 2.988798 3.643561 4.544492 8 H 1.899617 0.976399 2.163205 2.363561 2.787418 6 7 8 6 X 0.000000 7 Cl 4.308523 0.000000 8 H 2.451174 2.423975 0.000000 Interatomic angles: O2-C1-H3=111.3018 O2-C1-H4=110.7279 H3-C1-H4=106.1098 O2-C1-H5=106.8735 H3-C1-H5=112.4546 H4-C1-H5=109.4119 O2-C1-X6= 90. H3-C1-X6=158.6982 H4-C1-X6= 64.1619 H5-C1-X6= 58.4571 O2-C1-Cl7= 71.2039 H3-C1-Cl7= 53.8327 H4-C1-Cl7= 88.6661 H5-C1-Cl7=160.719 X6-C1-Cl7=139.3808 C1-O2-H8=102.7712 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.760051 -0.608960 -0.005452 2 8 -1.525670 0.799538 -0.007451 3 1 -1.020218 -1.134801 -0.611172 4 1 -1.668097 -1.016577 1.009314 5 1 -2.778680 -0.761113 -0.366548 6 17 1.693462 -0.040425 -0.001913 7 1 -0.556189 0.857164 0.093249 ---------------------------------------------------------- Rotational constants (GHZ): 25.5883443 2.6960744 2.4760909 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.4188323861 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.025D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.661938474 A.U. after 10 cycles Convg = 0.3352D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10339561D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37601680 words. Actual scratch disk usage= 37134866 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 = 0.1961963372D-01 E2= -0.7055584953D-01 alpha-beta T2 = 0.1173634251D+00 E2= -0.4564447262D+00 beta-beta T2 = 0.1961963372D-01 E2= -0.7055584953D-01 ANorm= 0.1075454645D+01 E2 = -0.5975564252D+00 EUMP2 = -0.57525949489880D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002638536 -0.005786736 0.009386894 2 8 0.005322881 -0.004687335 -0.007049514 3 1 0.000978314 0.004477376 -0.000109059 4 1 -0.002299853 0.000975537 -0.001054258 5 1 0.001274524 0.001201066 -0.002704385 6 17 -0.003543732 0.001819910 0.001117740 7 1 0.000906401 0.002000182 0.000412582 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386894 RMS 0.003712416 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.006637( 1) 3 H 1 0.000951( 2) 2 -0.000523( 8) 4 H 1 0.000568( 3) 2 0.001892( 9) 3 0.004829( 14) 0 5 H 1 0.001081( 4) 2 0.005153( 10) 3 0.003402( 15) 0 X 1 0.000000( 5) 2 0.013163( 11) 3 0.004123( 16) 0 6 Cl 1 -0.003359( 6) 6 -0.010097( 12) 2 -0.008060( 17) 0 7 H 2 -0.000582( 7) 1 0.001024( 13) 3 0.003751( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013163384 RMS 0.005247598 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 23 24 25 28 26 29 30 32 31 33 34 Trust test= 1.37D+00 RLast= 5.56D-02 DXMaxT set to 1.78D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.45909 hoc -0.06284 0.22131 hcoh1 -0.27697 0.03622 0.38752 hcoh2 -0.19318 0.01915 -0.00749 0.34714 clcxo 0.35425 -0.03988 -0.23208 -0.17525 0.33230 hoch -0.27494 0.03792 0.15140 0.10625 -0.18996 ch1 -0.04647 0.01069 0.03341 0.02202 -0.03636 ch2 -0.03210 0.01144 0.02057 0.01302 -0.01808 ch3 -0.05570 0.01089 0.02500 0.01730 -0.04875 ho 0.08254 0.00600 -0.02960 -0.02275 0.06081 hco1 0.04144 -0.00722 -0.08942 0.04061 0.02785 hco2 -0.09887 0.01008 0.05033 -0.01628 -0.08553 hco3 -0.26975 0.06163 0.18970 0.09401 -0.20644 CO 0.32659 -0.01146 -0.20025 -0.14478 0.27992 CCl -0.00234 -0.00334 -0.00119 -0.00089 0.00179 hoch ch1 ch2 ch3 ho hoch 0.16681 ch1 0.02895 0.35951 ch2 0.01810 0.00720 0.35612 ch3 0.02913 0.00648 0.00366 0.35807 ho -0.03771 -0.00300 -0.00122 -0.00504 0.56356 hco1 -0.01531 -0.01539 -0.01340 -0.01402 0.00594 hco2 0.05826 -0.00143 -0.00478 0.00202 -0.01221 hco3 0.14279 0.02501 0.01443 0.02600 -0.02224 CO -0.18246 -0.03667 -0.01948 -0.03211 0.03835 CCl 0.00179 -0.00086 -0.00065 -0.00070 0.00001 hco1 hco2 hco3 CO CCl hco1 0.36482 hco2 0.01112 0.38165 hco3 0.02890 0.10699 0.52069 CO 0.07472 -0.02234 -0.16754 0.63590 CCl -0.00057 -0.00061 -0.00117 0.00119 0.01313 Eigenvalues --- -0.00436 0.04253 0.08053 0.20127 0.23372 Eigenvalues --- 0.27183 0.31335 0.35015 0.35410 0.36637 Eigenvalues --- 0.44921 0.49818 0.55711 1.740511000.00000 RFO step: Lambda=-4.39970170D-03. Quartic linear search produced a step of 2.05741. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.43265 -0.01010 -0.05514 -0.11981 -0.17495 2.25771 hoc 1.79370 0.00102 -0.00026 -0.00070 -0.00096 1.79274 hcoh1 2.05555 0.00483 -0.02061 -0.00400 -0.02461 2.03094 hcoh2 -2.14918 0.00340 -0.01817 -0.00337 -0.02154 -2.17072 clcxo 1.05306 -0.00806 -0.04747 0.03955 -0.00792 1.04515 hoch -0.74520 0.00375 -0.08343 -0.13417 -0.21760 -0.96280 ch1 2.06211 0.00095 0.00090 0.00080 0.00170 2.06381 ch2 2.07385 0.00057 0.00075 -0.00104 -0.00029 2.07355 ch3 2.06244 0.00108 -0.00321 -0.00097 -0.00418 2.05826 ho 1.84513 -0.00058 0.00440 0.00354 0.00794 1.85307 hco1 1.94258 -0.00052 0.00116 0.00456 0.00572 1.94830 hco2 1.93257 0.00189 -0.00418 0.00084 -0.00333 1.92923 hco3 1.86529 0.00515 -0.00329 -0.00716 -0.01044 1.85485 CO 2.69828 -0.00664 0.00478 0.00068 0.00545 2.70373 CCl 6.61404 -0.00336 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.010097 0.000450 NO RMS Force 0.004583 0.000300 NO Maximum Displacement 0.217601 0.001800 NO RMS Displacement 0.072735 0.001200 NO Predicted change in Energy=-1.147616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.430754( 1) 3 3 H 1 1.092121( 2) 2 111.629( 8) 4 4 H 1 1.097278( 3) 2 110.537( 9) 3 116.364( 14) 0 5 5 H 1 1.089183( 4) 2 106.275( 10) 3 -124.373( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 129.357( 12) 2 59.883( 17) 0 8 7 H 2 0.980602( 7) 1 102.716( 13) 3 -55.164( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.430754 3 1 1.015223 0.000000 -0.402555 4 1 -0.456306 -0.920667 -0.384936 5 1 -0.590288 0.862963 -0.305244 6 -1 -1.000000 0.000000 0.000000 7 17 2.219527 -2.340889 1.357916 8 1 0.546405 -0.785130 1.646605 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430754 0.000000 3 H 1.092121 2.095638 0.000000 4 H 1.097278 2.086282 1.735896 0.000000 5 H 1.089183 2.026532 1.825333 1.790429 0.000000 6 X 1.000000 1.745582 2.055036 1.136400 1.002867 7 Cl 3.500000 3.226666 3.166918 3.494947 4.574476 8 H 1.904284 0.980602 2.243942 2.269573 2.796068 6 7 8 6 X 0.000000 7 Cl 4.205836 0.000000 8 H 2.391466 2.302839 0.000000 Interatomic angles: O2-C1-H3=111.6292 O2-C1-H4=110.5369 H3-C1-H4=104.9078 O2-C1-H5=106.2751 H3-C1-H5=113.6091 H4-C1-H5=109.9433 O2-C1-X6= 90. H3-C1-X6=158.3708 H4-C1-X6= 65.4269 H5-C1-X6= 57.1832 O2-C1-Cl7= 67.1714 H3-C1-Cl7= 63.4812 H4-C1-Cl7= 80.7144 H5-C1-Cl7=169.2113 X6-C1-Cl7=129.357 C1-O2-H8=102.7162 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.790104 -0.585312 -0.006084 2 8 -1.442701 0.802605 -0.013415 3 1 -1.208762 -1.149672 -0.738387 4 1 -1.541959 -1.039129 0.961641 5 1 -2.865362 -0.631718 -0.173374 6 17 1.668912 -0.051274 -0.002258 7 1 -0.473185 0.783214 0.132334 ---------------------------------------------------------- Rotational constants (GHZ): 26.2042054 2.7722009 2.5456763 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 89.1540641002 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.953D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.661308267 A.U. after 11 cycles Convg = 0.2478D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10404610D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37597025 words. Actual scratch disk usage= 37130152 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 = 0.1969699207D-01 E2= -0.7072474246D-01 alpha-beta T2 = 0.1176422375D+00 E2= -0.4569840166D+00 beta-beta T2 = 0.1969699207D-01 E2= -0.7072474246D-01 ANorm= 0.1075656182D+01 E2 = -0.5984335015D+00 EUMP2 = -0.57525974176857D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001964880 -0.009840574 0.014369199 2 8 0.002753445 -0.006836399 -0.009834866 3 1 0.001420087 0.006839257 -0.000257215 4 1 -0.003708553 0.001672049 -0.001029064 5 1 0.002042811 0.002263786 -0.004599152 6 17 -0.003292301 0.001587783 0.000338782 7 1 0.002749391 0.004314098 0.001012316 ------------------------------------------------------------------- Cartesian Forces: Max 0.014369199 RMS 0.005326487 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.008823( 1) 3 H 1 0.001415( 2) 2 -0.000587( 8) 4 H 1 0.000500( 3) 2 0.001890( 9) 3 0.007894( 14) 0 5 H 1 0.001975( 4) 2 0.008674( 10) 3 0.005857( 15) 0 X 1 0.000000( 5) 2 0.009869( 11) 3 0.007904( 16) 0 6 Cl 1 -0.003018( 6) 6 -0.011789( 12) 2 -0.005573( 17) 0 7 H 2 -0.001699( 7) 1 0.002634( 13) 3 0.008534( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.011789371 RMS 0.006152936 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 28 29 32 31 33 34 35 Trust test= 2.15D+01 RLast= 2.82D-01 DXMaxT set to 2.52D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.38664 hoc -0.05905 0.22301 hcoh1 -0.26979 0.04306 0.41336 hcoh2 -0.18705 0.02430 0.01181 0.36158 clcxo 0.23929 -0.02767 -0.18712 -0.14146 0.19478 hoch -0.26213 0.04481 0.17595 0.12513 -0.14618 ch1 -0.04135 0.01117 0.03569 0.02371 -0.02558 ch2 -0.02958 0.01176 0.02182 0.01394 -0.01178 ch3 -0.05261 0.01208 0.02983 0.02091 -0.03830 ho 0.08463 0.00419 -0.03705 -0.02835 0.05718 hco1 0.03954 -0.00745 -0.09073 0.03967 0.02309 hco2 -0.09420 0.01186 0.05684 -0.01149 -0.06673 hco3 -0.23958 0.06440 0.20264 0.10371 -0.14585 CO 0.29227 -0.01436 -0.21298 -0.15415 0.20581 CCl -0.00137 -0.00326 -0.00076 -0.00055 0.00271 hoch ch1 ch2 ch3 ho hoch 0.19586 ch1 0.03098 0.35944 ch2 0.01884 0.00718 0.35611 ch3 0.03376 0.00679 0.00384 0.35891 ho -0.04515 -0.00384 -0.00173 -0.00643 0.56512 hco1 -0.01685 -0.01542 -0.01339 -0.01422 0.00640 hco2 0.06374 -0.00100 -0.00459 0.00322 -0.01453 hco3 0.15476 0.02455 0.01427 0.02774 -0.02690 CO -0.19326 -0.03602 -0.01910 -0.03386 0.04394 CCl 0.00260 -0.00087 -0.00063 -0.00064 -0.00009 hco1 hco2 hco3 CO CCl hco1 0.36499 hco2 0.01081 0.38302 hco3 0.02891 0.10935 0.51791 CO 0.07483 -0.02408 -0.16358 0.62952 CCl -0.00057 -0.00050 -0.00115 0.00115 0.01313 Eigenvalues --- 0.00537 0.03681 0.07927 0.20139 0.23103 Eigenvalues --- 0.26939 0.31295 0.35014 0.35404 0.36654 Eigenvalues --- 0.44808 0.49841 0.55609 1.600741000.00000 RFO step: Lambda=-3.99011555D-04. Quartic linear search produced a step of -0.24037. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.25771 -0.01179 0.04205 -0.09090 -0.04884 2.20886 hoc 1.79274 0.00263 0.00023 0.00202 0.00225 1.79498 hcoh1 2.03094 0.00789 0.00592 -0.00098 0.00493 2.03587 hcoh2 -2.17072 0.00586 0.00518 0.00072 0.00590 -2.16482 clcxo 1.04515 -0.00557 0.00190 0.03750 0.03940 1.08455 hoch -0.96280 0.00853 0.05231 -0.05595 -0.00364 -0.96644 ch1 2.06381 0.00141 -0.00041 0.00071 0.00030 2.06411 ch2 2.07355 0.00050 0.00007 -0.00191 -0.00184 2.07172 ch3 2.05826 0.00198 0.00101 0.00089 0.00190 2.06016 ho 1.85307 -0.00170 -0.00191 0.00280 0.00089 1.85396 hco1 1.94830 -0.00059 -0.00137 0.00323 0.00186 1.95016 hco2 1.92923 0.00189 0.00080 -0.00163 -0.00083 1.92841 hco3 1.85485 0.00867 0.00251 0.00028 0.00279 1.85764 CO 2.70373 -0.00882 -0.00131 -0.00106 -0.00237 2.70136 CCl 6.61404 -0.00302 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.011789 0.000450 NO RMS Force 0.006050 0.000300 NO Maximum Displacement 0.048844 0.001800 NO RMS Displacement 0.016414 0.001200 NO Predicted change in Energy=-2.272036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.429498( 1) 3 3 H 1 1.092278( 2) 2 111.736( 8) 4 4 H 1 1.096305( 3) 2 110.489( 9) 3 116.647( 14) 0 5 5 H 1 1.090188( 4) 2 106.435( 10) 3 -124.035( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 126.558( 12) 2 62.140( 17) 0 8 7 H 2 0.981073( 7) 1 102.845( 13) 3 -55.373( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.429498 3 1 1.014619 0.000000 -0.404501 4 1 -0.460578 -0.917874 -0.383746 5 1 -0.585251 0.866519 -0.308439 6 -1 -1.000000 0.000000 0.000000 7 17 2.084749 -2.485519 1.313780 8 1 0.543528 -0.787090 1.647605 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429498 0.000000 3 H 1.092278 2.095949 0.000000 4 H 1.096305 2.083861 1.737564 0.000000 5 H 1.090188 2.028251 1.821995 1.790328 0.000000 6 X 1.000000 1.744553 2.054826 1.131693 1.008963 7 Cl 3.500000 3.246132 3.205538 3.437702 4.582211 8 H 1.905134 0.981073 2.247794 2.269740 2.799049 6 7 8 6 X 0.000000 7 Cl 4.173667 0.000000 8 H 2.390939 2.317642 0.000000 Interatomic angles: O2-C1-H3=111.7358 O2-C1-H4=110.4895 H3-C1-H4=105.1069 O2-C1-H5=106.4347 H3-C1-H5=113.1969 H4-C1-H5=109.9319 O2-C1-X6= 90. H3-C1-X6=158.2642 H4-C1-X6= 65.158 H5-C1-X6= 57.5315 O2-C1-Cl7= 67.9531 H3-C1-Cl7= 65.5257 H4-C1-Cl7= 77.7056 H5-C1-Cl7=172.0595 X6-C1-Cl7=126.5585 C1-O2-H8=102.845 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.784641 -0.589648 -0.005464 2 8 -1.459059 0.802275 -0.008925 3 1 -1.240581 -1.134255 -0.780366 4 1 -1.477055 -1.053351 0.939128 5 1 -2.867381 -0.653425 -0.115541 6 17 1.673386 -0.049252 -0.001243 7 1 -0.482227 0.798007 0.082094 ---------------------------------------------------------- Rotational constants (GHZ): 26.0919777 2.7578961 2.5323538 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 89.0128337828 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.899D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.661816839 A.U. after 10 cycles Convg = 0.3340D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10623267D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37597025 words. Actual scratch disk usage= 37130166 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 = 0.1967497552D-01 E2= -0.7068481681D-01 alpha-beta T2 = 0.1175714396D+00 E2= -0.4568694421D+00 beta-beta T2 = 0.1967497552D-01 E2= -0.7068481681D-01 ANorm= 0.1075602803D+01 E2 = -0.5982390757D+00 EUMP2 = -0.57526005591445D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002286437 -0.008915967 0.013219160 2 8 0.004216118 -0.006432122 -0.008593411 3 1 0.001378414 0.006297018 -0.000247951 4 1 -0.003417751 0.001293408 -0.001212060 5 1 0.002098405 0.001824681 -0.003938927 6 17 -0.003016520 0.002396696 0.000539709 7 1 0.001027771 0.003536286 0.000233481 ------------------------------------------------------------------- Cartesian Forces: Max 0.013219160 RMS 0.004883884 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.008360( 1) 3 H 1 0.001372( 2) 2 -0.000578( 8) 4 H 1 0.000777( 3) 2 0.002079( 9) 3 0.007054( 14) 0 5 H 1 0.001438( 4) 2 0.007586( 10) 3 0.005454( 15) 0 X 1 0.000000( 5) 2 0.009615( 11) 3 0.004726( 16) 0 6 Cl 1 -0.003296( 6) 6 -0.008672( 12) 2 -0.008485( 17) 0 7 H 2 -0.002216( 7) 1 0.001381( 13) 3 0.005161( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009615307 RMS 0.005387588 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 28 32 31 33 34 35 36 Trust test= 1.38D+00 RLast= 6.36D-02 DXMaxT set to 2.52D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.22084 hoc -0.04231 0.22230 hcoh1 -0.19433 0.04074 0.40823 hcoh2 -0.12585 0.02185 0.00470 0.35379 clcxo 0.16852 -0.02637 -0.19254 -0.14266 0.22111 hoch -0.21348 0.04435 0.18042 0.12614 -0.15841 ch1 -0.02717 0.01075 0.03485 0.02248 -0.02700 ch2 -0.02364 0.01194 0.02349 0.01487 -0.01484 ch3 -0.03609 0.01141 0.02776 0.01869 -0.03813 ho 0.06890 0.00362 -0.04154 -0.03090 0.06682 hco1 0.03696 -0.00793 -0.09353 0.03788 0.02724 hco2 -0.07240 0.01136 0.05637 -0.01290 -0.06903 hco3 -0.15908 0.06166 0.19614 0.09562 -0.15142 CO 0.20028 -0.01082 -0.20348 -0.14324 0.20927 CCl -0.00236 -0.00326 -0.00084 -0.00059 0.00330 hoch ch1 ch2 ch3 ho hoch 0.20400 ch1 0.03205 0.35925 ch2 0.02096 0.00749 0.35653 ch3 0.03387 0.00640 0.00405 0.35827 ho -0.05222 -0.00451 -0.00282 -0.00694 0.56723 hco1 -0.02011 -0.01594 -0.01386 -0.01470 0.00757 hco2 0.06557 -0.00096 -0.00392 0.00285 -0.01660 hco3 0.15878 0.02313 0.01571 0.02517 -0.03008 CO -0.19574 -0.03429 -0.02056 -0.03066 0.04782 CCl 0.00230 -0.00086 -0.00067 -0.00063 -0.00007 hco1 hco2 hco3 CO CCl hco1 0.36566 hco2 0.00972 0.38312 hco3 0.02633 0.10890 0.50801 CO 0.07786 -0.02260 -0.15161 0.61424 CCl -0.00056 -0.00057 -0.00113 0.00117 0.01313 Eigenvalues --- -0.00203 0.04336 0.08806 0.20166 0.22785 Eigenvalues --- 0.26686 0.31250 0.35013 0.35394 0.36645 Eigenvalues --- 0.44632 0.49817 0.55499 1.434331000.00000 RFO step: Lambda=-3.70833066D-03. Quartic linear search produced a step of 0.64695. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.20886 -0.00867 -0.03160 -0.18023 -0.21183 1.99704 hoc 1.79498 0.00138 0.00145 0.00267 0.00412 1.79911 hcoh1 2.03587 0.00705 0.00319 -0.00403 -0.00084 2.03503 hcoh2 -2.16482 0.00545 0.00381 -0.00004 0.00377 -2.16105 clcxo 1.08455 -0.00849 0.02549 -0.00719 0.01830 1.10285 hoch -0.96644 0.00516 -0.00235 -0.18814 -0.19049 -1.15693 ch1 2.06411 0.00137 0.00019 0.00351 0.00370 2.06781 ch2 2.07172 0.00078 -0.00119 -0.00058 -0.00177 2.06994 ch3 2.06016 0.00144 0.00123 -0.00045 0.00078 2.06093 ho 1.85396 -0.00222 0.00058 0.00449 0.00506 1.85902 hco1 1.95016 -0.00058 0.00120 0.00752 0.00872 1.95888 hco2 1.92841 0.00208 -0.00054 -0.00267 -0.00321 1.92520 hco3 1.85764 0.00759 0.00180 0.00349 0.00530 1.86293 CO 2.70136 -0.00836 -0.00154 -0.00292 -0.00445 2.69691 CCl 6.61404 -0.00330 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.008672 0.000450 NO RMS Force 0.005324 0.000300 NO Maximum Displacement 0.211827 0.001800 NO RMS Displacement 0.073802 0.001200 NO Predicted change in Energy=-2.377477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.427142( 1) 3 3 H 1 1.094237( 2) 2 112.236( 8) 4 4 H 1 1.095368( 3) 2 110.306( 9) 3 116.599( 14) 0 5 5 H 1 1.090599( 4) 2 106.738( 10) 3 -123.819( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 114.422( 12) 2 63.189( 17) 0 8 7 H 2 0.983752( 7) 1 103.081( 13) 3 -66.287( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.427142 3 1 1.012865 0.000000 -0.414077 4 1 -0.459961 -0.918570 -0.380125 5 1 -0.581279 0.867679 -0.314091 6 -1 -1.000000 0.000000 0.000000 7 17 1.447072 -2.844252 1.437432 8 1 0.385352 -0.877324 1.649796 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427142 0.000000 3 H 1.094237 2.101425 0.000000 4 H 1.095368 2.078834 1.736128 0.000000 5 H 1.090599 2.030430 1.817735 1.791582 0.000000 6 X 1.000000 1.742623 2.055014 1.131331 1.013334 7 Cl 3.500000 3.191221 3.421461 3.263210 4.578261 8 H 1.907884 0.983752 2.328743 2.199280 2.799332 6 7 8 6 X 0.000000 7 Cl 4.017978 0.000000 8 H 2.326096 2.245251 0.000000 Interatomic angles: O2-C1-H3=112.2356 O2-C1-H4=110.3057 H3-C1-H4=104.9138 O2-C1-H5=106.7382 H3-C1-H5=112.6048 H4-C1-H5=110.086 O2-C1-X6= 90. H3-C1-X6=157.7644 H4-C1-X6= 65.1708 H5-C1-X6= 57.7922 O2-C1-Cl7= 65.7515 H3-C1-Cl7= 76.8625 H4-C1-Cl7= 68.5713 H5-C1-Cl7=170.1244 X6-C1-Cl7=114.4217 C1-O2-H8=103.0811 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.801394 -0.572046 0.002905 2 8 1.413718 0.801419 0.009026 3 1 1.470471 -1.099722 0.902572 4 1 1.318736 -1.099564 -0.826912 5 1 2.884843 -0.592048 -0.120158 6 17 -1.660281 -0.055520 0.000114 7 1 0.432613 0.756096 -0.047076 ---------------------------------------------------------- Rotational constants (GHZ): 26.5889719 2.7984051 2.5712953 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 89.4927346199 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.799D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.661863108 A.U. after 14 cycles Convg = 0.4105D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10942269D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37601680 words. Actual scratch disk usage= 37134750 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 = 0.1971709363D-01 E2= -0.7080865071D-01 alpha-beta T2 = 0.1176520518D+00 E2= -0.4571379798D+00 beta-beta T2 = 0.1971709363D-01 E2= -0.7080865071D-01 ANorm= 0.1075679431D+01 E2 = -0.5987552812D+00 EUMP2 = -0.57526061838937D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002227516 -0.009313640 0.012458169 2 8 0.002918308 -0.006364880 -0.008159619 3 1 0.001455130 0.006322005 0.000153260 4 1 -0.003522431 0.001298994 -0.001155822 5 1 0.002207878 0.001815025 -0.003719757 6 17 -0.002056694 0.002608703 0.000245441 7 1 0.001225324 0.003633793 0.000178329 ------------------------------------------------------------------- Cartesian Forces: Max 0.012458169 RMS 0.004720259 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.007981( 1) 3 H 1 0.001289( 2) 2 -0.001432( 8) 4 H 1 0.000791( 3) 2 0.001945( 9) 3 0.007243( 14) 0 5 H 1 0.001339( 4) 2 0.007176( 10) 3 0.005614( 15) 0 X 1 0.000000( 5) 2 0.006258( 11) 3 0.003921( 16) 0 6 Cl 1 -0.002869( 6) 6 -0.006322( 12) 2 -0.008405( 17) 0 7 H 2 -0.002720( 7) 1 0.001515( 13) 3 0.004678( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008405371 RMS 0.004796123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 32 35 36 37 Trust test= 2.37D+01 RLast= 2.86D-01 DXMaxT set to 3.56D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.19948 hoc -0.03779 0.22224 hcoh1 -0.18000 0.04090 0.40998 hcoh2 -0.11523 0.02188 0.00570 0.35432 clcxo 0.15397 -0.02592 -0.19155 -0.14178 0.21817 hoch -0.20684 0.04775 0.19271 0.13484 -0.16628 ch1 -0.02463 0.01068 0.03480 0.02240 -0.02655 ch2 -0.02239 0.01198 0.02372 0.01502 -0.01476 ch3 -0.03304 0.01140 0.02799 0.01880 -0.03784 ho 0.06503 0.00346 -0.04244 -0.03147 0.06734 hco1 0.03406 -0.00807 -0.09424 0.03742 0.02761 hco2 -0.06859 0.01145 0.05700 -0.01250 -0.06846 hco3 -0.14470 0.06148 0.19658 0.09569 -0.14979 CO 0.18432 -0.01061 -0.20392 -0.14330 0.20686 CCl -0.00124 -0.00327 -0.00081 -0.00060 0.00328 hoch ch1 ch2 ch3 ho hoch 0.22647 ch1 0.03368 0.35919 ch2 0.02210 0.00749 0.35656 ch3 0.03629 0.00637 0.00408 0.35829 ho -0.05630 -0.00457 -0.00294 -0.00709 0.56760 hco1 -0.02326 -0.01599 -0.01395 -0.01483 0.00788 hco2 0.06889 -0.00096 -0.00386 0.00294 -0.01692 hco3 0.16920 0.02289 0.01583 0.02514 -0.03064 CO -0.20704 -0.03401 -0.02066 -0.03062 0.04846 CCl 0.00321 -0.00088 -0.00066 -0.00063 -0.00011 hco1 hco2 hco3 CO CCl hco1 0.36592 hco2 0.00950 0.38330 hco3 0.02585 0.10911 0.50739 CO 0.07837 -0.02278 -0.15083 0.61320 CCl -0.00060 -0.00055 -0.00116 0.00120 0.01313 Eigenvalues --- 0.00456 0.04355 0.08851 0.20167 0.22768 Eigenvalues --- 0.26671 0.31245 0.35013 0.35393 0.36646 Eigenvalues --- 0.44625 0.49817 0.55492 1.427111000.00000 RFO step: Lambda=-4.42391848D-04. Quartic linear search produced a step of 1.08475. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.99704 -0.00632 -0.22978 -0.03866 -0.26844 1.72860 hoc 1.79911 0.00152 0.00447 0.00681 0.01128 1.81038 hcoh1 2.03503 0.00724 -0.00091 0.01052 0.00960 2.04464 hcoh2 -2.16105 0.00561 0.00409 0.01212 0.01621 -2.14484 clcxo 1.10285 -0.00841 0.01985 -0.03997 -0.02012 1.08274 hoch -1.15693 0.00468 -0.20664 -0.07432 -0.28096 -1.43789 ch1 2.06781 0.00129 0.00401 0.00181 0.00582 2.07363 ch2 2.06994 0.00079 -0.00192 0.00068 -0.00124 2.06870 ch3 2.06093 0.00134 0.00084 0.00054 0.00138 2.06232 ho 1.85902 -0.00272 0.00549 -0.00178 0.00371 1.86273 hco1 1.95888 -0.00143 0.00946 -0.00246 0.00700 1.96589 hco2 1.92520 0.00195 -0.00348 0.00047 -0.00301 1.92219 hco3 1.86293 0.00718 0.00574 0.00676 0.01250 1.87544 CO 2.69691 -0.00798 -0.00483 -0.00361 -0.00844 2.68847 CCl 6.61404 -0.00287 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.008405 0.000450 NO RMS Force 0.005009 0.000300 NO Maximum Displacement 0.280958 0.001800 NO RMS Displacement 0.100737 0.001200 NO Predicted change in Energy=-4.542015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.422677( 1) 3 3 H 1 1.097317( 2) 2 112.637( 8) 4 4 H 1 1.094711( 3) 2 110.133( 9) 3 117.149( 14) 0 5 5 H 1 1.091330( 4) 2 107.455( 10) 3 -122.890( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 99.041( 12) 2 62.036( 17) 0 8 7 H 2 0.985715( 7) 1 103.727( 13) 3 -82.385( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.422677 3 1 1.012782 0.000000 -0.422347 4 1 -0.468999 -0.914577 -0.376803 5 1 -0.565339 0.874208 -0.327345 6 -1 -1.000000 0.000000 0.000000 7 17 0.550010 -3.052946 1.620806 8 1 0.126893 -0.949114 1.656590 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422677 0.000000 3 H 1.097317 2.104719 0.000000 4 H 1.094711 2.072327 1.741896 0.000000 5 H 1.091330 2.036277 1.806580 1.792060 0.000000 6 X 1.000000 1.738968 2.056616 1.122672 1.029721 7 Cl 3.500000 3.108415 3.702581 3.098619 4.523475 8 H 1.913429 0.985715 2.451040 2.119191 2.782029 6 7 8 6 X 0.000000 7 Cl 3.788142 0.000000 8 H 2.216979 2.146257 0.000000 Interatomic angles: O2-C1-H3=112.6369 O2-C1-H4=110.1332 H3-C1-H4=105.2445 O2-C1-H5=107.4546 H3-C1-H5=111.2644 H4-C1-H5=110.1243 O2-C1-X6= 90. H3-C1-X6=157.3631 H4-C1-X6= 64.6325 H5-C1-X6= 58.8 O2-C1-Cl7= 62.4135 H3-C1-Cl7= 91.9025 H4-C1-Cl7= 59.8664 H5-C1-Cl7=156.786 X6-C1-Cl7= 99.0413 C1-O2-H8=103.7274 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.825688 -0.542947 -0.001337 2 8 1.345248 0.796091 0.011455 3 1 1.798196 -1.011016 0.990762 4 1 1.184684 -1.167250 -0.632012 5 1 2.840837 -0.522686 -0.401418 6 17 -1.641515 -0.064928 -0.000406 7 1 0.365924 0.693673 -0.034044 ---------------------------------------------------------- Rotational constants (GHZ): 27.5455145 2.8566205 2.6301551 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.2799184634 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.694D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.661497705 A.U. after 11 cycles Convg = 0.2958D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.11350789D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37573804 words. Actual scratch disk usage= 37107273 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 = 0.1979382663D-01 E2= -0.7103557675D-01 alpha-beta T2 = 0.1177434963D+00 E2= -0.4575429737D+00 beta-beta T2 = 0.1979382663D-01 E2= -0.7103557675D-01 ANorm= 0.1075793265D+01 E2 = -0.5996141272D+00 EUMP2 = -0.57526111183180D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001586877 -0.008322377 0.010323946 2 8 0.000202645 -0.004108969 -0.007169473 3 1 0.001294364 0.005231287 0.000970501 4 1 -0.003282169 0.001310492 -0.001031463 5 1 0.001590439 0.001719446 -0.003495107 6 17 -0.001030824 0.001487276 -0.000112373 7 1 0.002812423 0.002682846 0.000513970 ------------------------------------------------------------------- Cartesian Forces: Max 0.010323946 RMS 0.003943579 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.006656( 1) 3 H 1 0.000821( 2) 2 -0.002890( 8) 4 H 1 0.000666( 3) 2 0.001767( 9) 3 0.006834( 14) 0 5 H 1 0.001602( 4) 2 0.006517( 10) 3 0.004464( 15) 0 X 1 0.000000( 5) 2 0.003040( 11) 3 0.004401( 16) 0 6 Cl 1 -0.001511( 6) 6 -0.005313( 12) 2 -0.003907( 17) 0 7 H 2 -0.002099( 7) 1 0.001941( 13) 3 0.005688( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006834036 RMS 0.003968503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 Trust test= 1.09D+00 RLast= 3.90D-01 DXMaxT set to 5.04D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.19175 hoc -0.03607 0.22211 hcoh1 -0.17500 0.04064 0.40963 hcoh2 -0.11189 0.02165 0.00530 0.35394 clcxo 0.15183 -0.02572 -0.19112 -0.14144 0.21790 hoch -0.20707 0.04923 0.19766 0.13786 -0.16793 ch1 -0.02404 0.01063 0.03468 0.02231 -0.02648 ch2 -0.02200 0.01197 0.02373 0.01501 -0.01473 ch3 -0.03182 0.01134 0.02792 0.01871 -0.03774 ho 0.06344 0.00350 -0.04245 -0.03142 0.06724 hco1 0.03162 -0.00801 -0.09428 0.03750 0.02747 hco2 -0.06763 0.01143 0.05702 -0.01253 -0.06840 hco3 -0.13985 0.06121 0.19619 0.09526 -0.14935 CO 0.17977 -0.01037 -0.20361 -0.14294 0.20647 CCl -0.00068 -0.00330 -0.00083 -0.00063 0.00332 hoch ch1 ch2 ch3 ho hoch 0.23446 ch1 0.03413 0.35917 ch2 0.02254 0.00749 0.35656 ch3 0.03753 0.00634 0.00409 0.35828 ho -0.05807 -0.00454 -0.00295 -0.00710 0.56764 hco1 -0.02602 -0.01595 -0.01397 -0.01484 0.00796 hco2 0.06999 -0.00098 -0.00385 0.00295 -0.01695 hco3 0.17391 0.02277 0.01583 0.02506 -0.03063 CO -0.21156 -0.03390 -0.02067 -0.03056 0.04847 CCl 0.00379 -0.00089 -0.00066 -0.00063 -0.00012 hco1 hco2 hco3 CO CCl hco1 0.36605 hco2 0.00944 0.38332 hco3 0.02585 0.10912 0.50696 CO 0.07840 -0.02280 -0.15047 0.61292 CCl -0.00062 -0.00055 -0.00118 0.00122 0.01313 Eigenvalues --- 0.00327 0.04401 0.08859 0.20168 0.22769 Eigenvalues --- 0.26668 0.31244 0.35013 0.35393 0.36646 Eigenvalues --- 0.44627 0.49817 0.55492 1.426451000.00000 RFO step: Lambda=-3.53728314D-04. Quartic linear search produced a step of 0.38167. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.72860 -0.00531 -0.10245 -0.03487 -0.13732 1.59127 hoc 1.81038 0.00194 0.00431 0.00439 0.00869 1.81908 hcoh1 2.04464 0.00683 0.00367 0.02489 0.02855 2.07319 hcoh2 -2.14484 0.00446 0.00619 0.02404 0.03023 -2.11461 clcxo 1.08274 -0.00391 -0.00768 0.05341 0.04573 1.12847 hoch -1.43789 0.00569 -0.10723 -0.01864 -0.12587 -1.56376 ch1 2.07363 0.00082 0.00222 -0.00034 0.00189 2.07551 ch2 2.06870 0.00067 -0.00047 -0.00083 -0.00130 2.06740 ch3 2.06232 0.00160 0.00053 0.00445 0.00497 2.06729 ho 1.86273 -0.00210 0.00142 -0.00316 -0.00174 1.86099 hco1 1.96589 -0.00289 0.00267 -0.00658 -0.00390 1.96198 hco2 1.92219 0.00177 -0.00115 0.00578 0.00463 1.92681 hco3 1.87544 0.00652 0.00477 0.00681 0.01158 1.88702 CO 2.68847 -0.00666 -0.00322 -0.00713 -0.01036 2.67811 CCl 6.61404 -0.00151 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.006834 0.000450 NO RMS Force 0.004248 0.000300 NO Maximum Displacement 0.137324 0.001800 NO RMS Displacement 0.050931 0.001200 NO Predicted change in Energy=-2.242924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.417197( 1) 3 3 H 1 1.098315( 2) 2 112.413( 8) 4 4 H 1 1.094022( 3) 2 110.398( 9) 3 118.785( 14) 0 5 5 H 1 1.093962( 4) 2 108.118( 10) 3 -121.158( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 91.173( 12) 2 64.656( 17) 0 8 7 H 2 0.984794( 7) 1 104.225( 13) 3 -89.597( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.417197 3 1 1.015346 0.000000 -0.418770 4 1 -0.493761 -0.898712 -0.381314 5 1 -0.537952 0.889734 -0.340195 6 -1 -1.000000 0.000000 0.000000 7 17 0.071658 -3.162487 1.497846 8 1 0.006715 -0.954573 1.659199 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417197 0.000000 3 H 1.098315 2.098024 0.000000 4 H 1.094022 2.070296 1.756841 0.000000 5 H 1.093962 2.041923 1.791797 1.789464 0.000000 6 X 1.000000 1.734488 2.058394 1.099709 1.058701 7 Cl 3.500000 3.164327 3.816449 2.995934 4.491160 8 H 1.914209 0.984794 2.499300 2.101735 2.774114 6 7 8 6 X 0.000000 7 Cl 3.659688 0.000000 8 H 2.162782 2.214755 0.000000 Interatomic angles: O2-C1-H3=112.4133 O2-C1-H4=110.3982 H3-C1-H4=106.5193 O2-C1-H5=108.118 H3-C1-H5=109.6351 H4-C1-H5=109.7423 O2-C1-X6= 90. H3-C1-X6=157.5867 H4-C1-X6= 63.1711 H5-C1-X6= 60.5445 O2-C1-Cl7= 64.6621 H3-C1-Cl7= 98.2936 H4-C1-Cl7= 54.2777 H5-C1-Cl7=151.4063 X6-C1-Cl7= 91.1731 C1-O2-H8=104.2255 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.809128 -0.556804 -0.002071 2 8 1.390567 0.797140 0.007422 3 1 1.910256 -0.970972 1.010121 4 1 1.074326 -1.179452 -0.520972 5 1 2.771366 -0.611795 -0.519590 6 17 -1.655438 -0.060037 -0.000477 7 1 0.407200 0.746558 -0.008413 ---------------------------------------------------------- Rotational constants (GHZ): 27.0585728 2.8137456 2.5898476 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 89.8484792255 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.781D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.662304524 A.U. after 10 cycles Convg = 0.7033D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.11163890D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37587733 words. Actual scratch disk usage= 37121109 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 = 0.1973106762D-01 E2= -0.7089868327D-01 alpha-beta T2 = 0.1175061701D+00 E2= -0.4570641599D+00 beta-beta T2 = 0.1973106762D-01 E2= -0.7089868327D-01 ANorm= 0.1075624612D+01 E2 = -0.5988615265D+00 EUMP2 = -0.57526116605023D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001677478 -0.004371756 0.004681944 2 8 -0.000253692 -0.005781581 -0.002215385 3 1 0.000919333 0.002566533 0.000992488 4 1 -0.001599447 0.000888980 -0.000668032 5 1 0.001018871 0.000869195 -0.001643584 6 17 -0.000491860 0.002638442 0.000403679 7 1 0.002084271 0.003190187 -0.001551110 ------------------------------------------------------------------- Cartesian Forces: Max 0.005781581 RMS 0.002422577 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.003766( 1) 3 H 1 0.000471( 2) 2 -0.002632( 8) 4 H 1 0.000224( 3) 2 0.001301( 9) 3 0.003546( 14) 0 5 H 1 0.000717( 4) 2 0.003090( 10) 3 0.002597( 15) 0 X 1 0.000000( 5) 2 0.001447( 11) 3 0.002582( 16) 0 6 Cl 1 -0.002221( 6) 6 -0.002953( 12) 2 -0.009881( 17) 0 7 H 2 -0.003459( 7) 1 -0.001346( 13) 3 0.003800( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009880640 RMS 0.003339318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 39 Trust test= 2.42D-01 RLast= 1.97D-01 DXMaxT set to 2.52D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.17442 hoc -0.03738 0.22234 hcoh1 -0.16321 0.04041 0.40632 hcoh2 -0.10303 0.02162 0.00230 0.35136 clcxo 0.13205 -0.02386 -0.18964 -0.13900 0.22866 hoch -0.20516 0.04697 0.20593 0.14304 -0.19067 ch1 -0.02261 0.01058 0.03430 0.02196 -0.02643 ch2 -0.02135 0.01192 0.02370 0.01495 -0.01507 ch3 -0.02934 0.01128 0.02729 0.01812 -0.03757 ho 0.05519 0.00396 -0.04102 -0.02987 0.06905 hco1 0.02445 -0.00765 -0.09300 0.03885 0.02869 hco2 -0.06412 0.01129 0.05625 -0.01329 -0.06864 hco3 -0.12986 0.06083 0.19394 0.09310 -0.14971 CO 0.16862 -0.00990 -0.20125 -0.14060 0.20738 CCl -0.00275 -0.00317 -0.00045 -0.00022 0.00389 hoch ch1 ch2 ch3 ho hoch 0.25379 ch1 0.03520 0.35913 ch2 0.02332 0.00749 0.35657 ch3 0.03938 0.00627 0.00409 0.35816 ho -0.06579 -0.00441 -0.00301 -0.00685 0.56754 hco1 -0.03258 -0.01582 -0.01402 -0.01462 0.00779 hco2 0.07293 -0.00106 -0.00384 0.00281 -0.01674 hco3 0.18207 0.02252 0.01585 0.02464 -0.02996 CO -0.22100 -0.03365 -0.02071 -0.03012 0.04788 CCl 0.00186 -0.00086 -0.00068 -0.00057 -0.00013 hco1 hco2 hco3 CO CCl hco1 0.36585 hco2 0.00965 0.38317 hco3 0.02649 0.10868 0.50558 CO 0.07781 -0.02236 -0.14910 0.61157 CCl -0.00066 -0.00049 -0.00102 0.00107 0.01313 Eigenvalues --- 0.00068 0.05257 0.08921 0.20208 0.22773 Eigenvalues --- 0.26647 0.31248 0.35013 0.35392 0.36647 Eigenvalues --- 0.44625 0.49818 0.55503 1.423271000.00000 RFO step: Lambda=-8.61815179D-04. Quartic linear search produced a step of -0.40953. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.59127 -0.00295 0.05624 -0.17578 -0.11954 1.47173 hoc 1.81908 -0.00135 -0.00356 0.00065 -0.00291 1.81617 hcoh1 2.07319 0.00355 -0.01169 -0.01140 -0.02309 2.05009 hcoh2 -2.11461 0.00260 -0.01238 -0.00378 -0.01616 -2.13077 clcxo 1.12847 -0.00988 -0.01873 -0.07026 -0.08899 1.03948 hoch -1.56376 0.00380 0.05155 -0.17860 -0.12705 -1.69082 ch1 2.07551 0.00047 -0.00077 0.00270 0.00193 2.07744 ch2 2.06740 0.00022 0.00053 -0.00105 -0.00052 2.06689 ch3 2.06729 0.00072 -0.00204 -0.00044 -0.00248 2.06481 ho 1.86099 -0.00346 0.00071 0.00194 0.00265 1.86364 hco1 1.96198 -0.00263 0.00160 -0.00526 -0.00366 1.95832 hco2 1.92681 0.00130 -0.00189 -0.00722 -0.00911 1.91770 hco3 1.88702 0.00309 -0.00474 0.00966 0.00492 1.89193 CO 2.67811 -0.00377 0.00424 0.00245 0.00669 2.68481 CCl 6.61404 -0.00222 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.009881 0.000450 NO RMS Force 0.003655 0.000300 NO Maximum Displacement 0.127053 0.001800 NO RMS Displacement 0.051210 0.001200 NO Predicted change in Energy=-1.127794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.420738( 1) 3 3 H 1 1.099336( 2) 2 112.203( 8) 4 4 H 1 1.093749( 3) 2 109.876( 9) 3 117.462( 14) 0 5 5 H 1 1.092649( 4) 2 108.400( 10) 3 -122.084( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 84.324( 12) 2 59.558( 17) 0 8 7 H 2 0.986197( 7) 1 104.059( 13) 3 -96.877( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.420738 3 1 1.017818 0.000000 -0.415433 4 1 -0.474343 -0.912691 -0.371860 5 1 -0.550705 0.878441 -0.344888 6 -1 -1.000000 0.000000 0.000000 7 17 -0.346161 -3.002691 1.764658 8 1 -0.114541 -0.949776 1.660300 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420738 0.000000 3 H 1.099336 2.099400 0.000000 4 H 1.093749 2.066740 1.749700 0.000000 5 H 1.092649 2.047528 1.799139 1.792962 0.000000 6 X 1.000000 1.737382 2.060140 1.116960 1.045213 7 Cl 3.500000 3.042082 3.953403 2.991528 4.422127 8 H 1.916192 0.986197 2.548133 2.064099 2.748344 6 7 8 6 X 0.000000 7 Cl 3.543681 0.000000 8 H 2.107773 2.068574 0.000000 Interatomic angles: O2-C1-H3=112.2034 O2-C1-H4=109.876 H3-C1-H4=105.8457 O2-C1-H5=108.3997 H3-C1-H5=110.3257 H4-C1-H5=110.1802 O2-C1-X6= 90. H3-C1-X6=157.7966 H4-C1-X6= 64.2983 H5-C1-X6= 59.7344 O2-C1-Cl7= 59.7225 H3-C1-Cl7=106.3856 H4-C1-Cl7= 54.0294 H5-C1-Cl7=143.0364 X6-C1-Cl7= 84.324 C1-O2-H8=104.0586 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.844584 -0.519140 -0.004109 2 8 1.290920 0.789217 0.008379 3 1 2.113450 -0.866100 1.003795 4 1 1.104602 -1.232513 -0.378022 5 1 2.724816 -0.514981 -0.651454 6 17 -1.626723 -0.071906 -0.001072 7 1 0.316551 0.637093 0.001523 ---------------------------------------------------------- Rotational constants (GHZ): 28.4950697 2.9018439 2.6779726 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.9508079857 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.570D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.660736434 A.U. after 10 cycles Convg = 0.8030D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.11676128D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37629556 words. Actual scratch disk usage= 37162435 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 = 0.1986678924D-01 E2= -0.7125072842D-01 alpha-beta T2 = 0.1178380773D+00 E2= -0.4579471910D+00 beta-beta T2 = 0.1986678924D-01 E2= -0.7125072842D-01 ANorm= 0.1075905040D+01 E2 = -0.6004486479D+00 EUMP2 = -0.57526118508139D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072359 -0.006585759 0.009870341 2 8 0.000155096 -0.000546477 -0.007764587 3 1 0.000697005 0.004311529 0.000888388 4 1 -0.003351481 0.001030557 -0.001243462 5 1 0.000973269 0.001262613 -0.003312927 6 17 -0.000330124 -0.000289466 -0.000349999 7 1 0.001783876 0.000817003 0.001912247 ------------------------------------------------------------------- Cartesian Forces: Max 0.009870341 RMS 0.003494596 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.005852( 1) 3 H 1 0.000310( 2) 2 -0.002256( 8) 4 H 1 0.001016( 3) 2 0.001973( 9) 3 0.006704( 14) 0 5 H 1 0.001570( 4) 2 0.006131( 10) 3 0.002930( 15) 0 X 1 0.000000( 5) 2 0.001330( 11) 3 0.001684( 16) 0 6 Cl 1 0.000105( 6) 6 -0.002126( 12) 2 0.002951( 17) 0 7 H 2 -0.000530( 7) 1 0.003921( 13) 3 0.003025( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006704189 RMS 0.003167430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 38 39 40 Trust test= 1.69D-01 RLast= 1.98D-01 DXMaxT set to 1.26D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.17459 hoc -0.02893 0.22242 hcoh1 -0.15534 0.04125 0.40726 hcoh2 -0.10111 0.02206 0.00242 0.35120 clcxo 0.14894 -0.01945 -0.18450 -0.13734 0.24764 hoch -0.20533 0.05557 0.21340 0.14450 -0.17459 ch1 -0.02276 0.01044 0.03414 0.02190 -0.02685 ch2 -0.01974 0.01196 0.02389 0.01502 -0.01426 ch3 -0.02742 0.01134 0.02743 0.01815 -0.03660 ho 0.05803 0.00390 -0.04060 -0.02954 0.07075 hco1 0.02337 -0.00736 -0.09269 0.03901 0.02915 hco2 -0.06191 0.01171 0.05667 -0.01323 -0.06687 hco3 -0.12280 0.06037 0.19396 0.09313 -0.14771 CO 0.16277 -0.01008 -0.20163 -0.14063 0.20473 CCl 0.00142 -0.00314 0.00001 0.00004 0.00607 hoch ch1 ch2 ch3 ho hoch 0.25291 ch1 0.03504 0.35913 ch2 0.02497 0.00746 0.35659 ch3 0.04127 0.00623 0.00411 0.35817 ho -0.06274 -0.00445 -0.00302 -0.00682 0.56742 hco1 -0.03364 -0.01581 -0.01398 -0.01454 0.00788 hco2 0.07501 -0.00111 -0.00375 0.00289 -0.01655 hco3 0.18921 0.02242 0.01581 0.02455 -0.03016 CO -0.22674 -0.03355 -0.02078 -0.03015 0.04779 CCl 0.00616 -0.00093 -0.00066 -0.00053 -0.00020 hco1 hco2 hco3 CO CCl hco1 0.36579 hco2 0.00971 0.38333 hco3 0.02678 0.10884 0.50481 CO 0.07760 -0.02259 -0.14887 0.61167 CCl -0.00053 -0.00027 -0.00123 0.00095 0.01313 Eigenvalues --- -0.00269 0.07072 0.09034 0.20378 0.22809 Eigenvalues --- 0.26673 0.31261 0.35015 0.35392 0.36648 Eigenvalues --- 0.44629 0.49822 0.55532 1.422981000.00000 RFO step: Lambda=-2.81904492D-03. Quartic linear search produced a step of -0.47229. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.47173 -0.00213 0.05646 -0.08641 -0.02995 1.44178 hoc 1.81617 0.00392 0.00138 0.00664 0.00802 1.82418 hcoh1 2.05009 0.00670 0.01091 0.01575 0.02666 2.07675 hcoh2 -2.13077 0.00293 0.00763 0.01543 0.02307 -2.10770 clcxo 1.03948 0.00295 0.04203 0.01808 0.06011 1.09958 hoch -1.69082 0.00302 0.06001 -0.09266 -0.03265 -1.72346 ch1 2.07744 0.00031 -0.00091 0.00117 0.00026 2.07771 ch2 2.06689 0.00102 0.00024 -0.00021 0.00004 2.06692 ch3 2.06481 0.00157 0.00117 0.00266 0.00383 2.06864 ho 1.86364 -0.00053 -0.00125 -0.00081 -0.00206 1.86158 hco1 1.95832 -0.00226 0.00173 -0.00116 0.00057 1.95889 hco2 1.91770 0.00197 0.00430 0.00310 0.00740 1.92510 hco3 1.89193 0.00613 -0.00232 0.00676 0.00444 1.89637 CO 2.68481 -0.00585 -0.00316 -0.00659 -0.00976 2.67505 CCl 6.61404 0.00010 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.006704 0.000450 NO RMS Force 0.003545 0.000300 NO Maximum Displacement 0.060108 0.001800 NO RMS Displacement 0.021713 0.001200 NO Predicted change in Energy=-1.415998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.415576( 1) 3 3 H 1 1.099475( 2) 2 112.236( 8) 4 4 H 1 1.093768( 3) 2 110.300( 9) 3 118.989( 14) 0 5 5 H 1 1.094676( 4) 2 108.654( 10) 3 -120.762( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 82.608( 12) 2 63.002( 17) 0 8 7 H 2 0.985106( 7) 1 104.518( 13) 3 -98.747( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.415576 3 1 1.017710 0.000000 -0.416067 4 1 -0.497161 -0.897307 -0.379472 5 1 -0.530491 0.891235 -0.350135 6 -1 -1.000000 0.000000 0.000000 7 17 -0.450292 -3.092648 1.575679 8 1 -0.145027 -0.942558 1.662527 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415576 0.000000 3 H 1.099475 2.095387 0.000000 4 H 1.093768 2.067493 1.761060 0.000000 5 H 1.094676 2.047793 1.787616 1.789093 0.000000 6 X 1.000000 1.733163 2.060161 1.096360 1.066458 7 Cl 3.500000 3.129356 3.960625 2.940125 4.425666 8 H 1.916624 0.985106 2.561430 2.072633 2.749944 6 7 8 6 X 0.000000 7 Cl 3.514174 0.000000 8 H 2.093655 2.173388 0.000000 Interatomic angles: O2-C1-H3=112.2361 O2-C1-H4=110.3003 H3-C1-H4=106.8248 O2-C1-H5=108.654 H3-C1-H5=109.119 H4-C1-H5=109.6743 O2-C1-X6= 90. H3-C1-X6=157.7639 H4-C1-X6= 62.9647 H5-C1-X6= 61.0131 O2-C1-Cl7= 63.2439 H3-C1-Cl7=106.8251 H4-C1-Cl7= 51.157 H5-C1-Cl7=143.2301 X6-C1-Cl7= 82.6081 C1-O2-H8=104.5181 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.819253 -0.544757 -0.002777 2 8 1.361609 0.794769 0.006582 3 1 2.092182 -0.898220 1.001921 4 1 1.034009 -1.211479 -0.370476 5 1 2.694915 -0.611039 -0.656334 6 17 -1.647580 -0.064064 -0.000536 7 1 0.379366 0.720222 -0.001988 ---------------------------------------------------------- Rotational constants (GHZ): 27.4878420 2.8379586 2.6145567 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.1930632200 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.718D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.662039918 A.U. after 10 cycles Convg = 0.4650D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.11521678D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37555220 words. Actual scratch disk usage= 37088838 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 = 0.1976529772D-01 E2= -0.7100118398D-01 alpha-beta T2 = 0.1175370568D+00 E2= -0.4572273750D+00 beta-beta T2 = 0.1976529772D-01 E2= -0.7100118398D-01 ANorm= 0.1075670792D+01 E2 = -0.5992297429D+00 EUMP2 = -0.57526126966070D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001034028 -0.003629193 0.003871432 2 8 -0.000689470 -0.004290526 -0.001873145 3 1 0.000620958 0.002108945 0.001280353 4 1 -0.001586021 0.000794068 -0.000615803 5 1 0.000627485 0.000750729 -0.001706235 6 17 -0.000041420 0.001984562 0.000245956 7 1 0.002102496 0.002281414 -0.001202558 ------------------------------------------------------------------- Cartesian Forces: Max 0.004290526 RMS 0.001958612 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.003076( 1) 3 H 1 0.000090( 2) 2 -0.002951( 8) 4 H 1 0.000283( 3) 2 0.001141( 9) 3 0.003435( 14) 0 5 H 1 0.000853( 4) 2 0.003130( 10) 3 0.001809( 15) 0 X 1 0.000000( 5) 2 -0.000086( 11) 3 0.001931( 16) 0 6 Cl 1 -0.001638( 6) 6 -0.001681( 12) 2 -0.007347( 17) 0 7 H 2 -0.002794( 7) 1 -0.000966( 13) 3 0.003120( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007346668 RMS 0.002654569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 38 39 40 41 Trust test= 5.97D-01 RLast= 8.41D-02 DXMaxT set to 1.26D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.17886 hoc -0.03939 0.22597 hcoh1 -0.16281 0.04805 0.41438 hcoh2 -0.10515 0.02755 0.00694 0.35364 clcxo 0.12685 -0.00414 -0.16630 -0.12506 0.29260 hoch -0.20315 0.04483 0.20628 0.14093 -0.19628 ch1 -0.02378 0.01069 0.03464 0.02232 -0.02578 ch2 -0.02118 0.01221 0.02474 0.01578 -0.01248 ch3 -0.02872 0.01240 0.02866 0.01897 -0.03350 ho 0.05364 0.00426 -0.03835 -0.02740 0.07529 hco1 0.02075 -0.00698 -0.09155 0.04003 0.03137 hco2 -0.06399 0.01352 0.05861 -0.01200 -0.06200 hco3 -0.12867 0.06260 0.19808 0.09643 -0.13826 CO 0.16944 -0.01328 -0.20639 -0.14418 0.19360 CCl -0.00404 -0.00219 0.00307 0.00276 0.01251 hoch ch1 ch2 ch3 ho hoch 0.25241 ch1 0.03398 0.35916 ch2 0.02344 0.00747 0.35659 ch3 0.04001 0.00631 0.00423 0.35838 ho -0.06737 -0.00443 -0.00310 -0.00650 0.56705 hco1 -0.03637 -0.01578 -0.01398 -0.01437 0.00780 hco2 0.07300 -0.00098 -0.00352 0.00323 -0.01597 hco3 0.18316 0.02258 0.01598 0.02519 -0.02989 CO -0.21994 -0.03378 -0.02109 -0.03092 0.04711 CCl 0.00040 -0.00087 -0.00067 -0.00008 -0.00042 hco1 hco2 hco3 CO CCl hco1 0.36576 hco2 0.00999 0.38386 hco3 0.02707 0.10995 0.50616 CO 0.07717 -0.02387 -0.15084 0.61424 CCl -0.00053 0.00054 -0.00059 -0.00018 0.01313 Eigenvalues --- 0.00303 0.08620 0.11975 0.21349 0.23039 Eigenvalues --- 0.26793 0.31327 0.35020 0.35394 0.36662 Eigenvalues --- 0.44634 0.49837 0.55660 1.422921000.00000 RFO step: Lambda=-1.34255558D-04. Quartic linear search produced a step of -0.41123. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.44178 -0.00168 0.01232 0.07423 0.08654 1.52833 hoc 1.82418 -0.00097 -0.00330 0.00127 -0.00203 1.82215 hcoh1 2.07675 0.00344 -0.01096 0.00839 -0.00258 2.07417 hcoh2 -2.10770 0.00181 -0.00949 0.00454 -0.00495 -2.11265 clcxo 1.09958 -0.00735 -0.02472 0.01163 -0.01309 1.08650 hoch -1.72346 0.00312 0.01343 0.06756 0.08099 -1.64247 ch1 2.07771 0.00009 -0.00011 -0.00172 -0.00182 2.07588 ch2 2.06692 0.00028 -0.00002 0.00094 0.00092 2.06784 ch3 2.06864 0.00085 -0.00158 0.00127 -0.00030 2.06833 ho 1.86158 -0.00279 0.00085 -0.00268 -0.00183 1.85975 hco1 1.95889 -0.00295 -0.00023 -0.00384 -0.00407 1.95482 hco2 1.92510 0.00114 -0.00304 0.00370 0.00066 1.92576 hco3 1.89637 0.00313 -0.00183 0.00055 -0.00128 1.89509 CO 2.67505 -0.00308 0.00401 -0.00186 0.00215 2.67720 CCl 6.61404 -0.00164 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.007347 0.000450 NO RMS Force 0.002933 0.000300 NO Maximum Displacement 0.086545 0.001800 NO RMS Displacement 0.030862 0.001200 NO Predicted change in Energy=-1.366572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.416714( 1) 3 3 H 1 1.098510( 2) 2 112.003( 8) 4 4 H 1 1.094255( 3) 2 110.338( 9) 3 118.841( 14) 0 5 5 H 1 1.094516( 4) 2 108.581( 10) 3 -121.046( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 87.567( 12) 2 62.252( 17) 0 8 7 H 2 0.984135( 7) 1 104.402( 13) 3 -94.107( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.416714 3 1 1.018501 0.000000 -0.411558 4 1 -0.494948 -0.898767 -0.380314 5 1 -0.535048 0.888852 -0.348756 6 -1 -1.000000 0.000000 0.000000 7 17 -0.148593 -3.094710 1.628095 8 1 -0.068265 -0.950762 1.661487 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416714 0.000000 3 H 1.098510 2.092827 0.000000 4 H 1.094255 2.069315 1.760479 0.000000 5 H 1.094516 2.047735 1.790954 1.788347 0.000000 6 X 1.000000 1.734093 2.060030 1.098862 1.062011 7 Cl 3.500000 3.105477 3.885810 2.995969 4.463860 8 H 1.915502 0.984135 2.526366 2.086555 2.764623 6 7 8 6 X 0.000000 7 Cl 3.599002 0.000000 8 H 2.128995 2.145712 0.000000 Interatomic angles: O2-C1-H3=112.0028 O2-C1-H4=110.3378 H3-C1-H4=106.8076 O2-C1-H5=108.5807 H3-C1-H5=109.5033 H4-C1-H5=109.5822 O2-C1-X6= 90. H3-C1-X6=157.9972 H4-C1-X6= 63.1077 H5-C1-X6= 60.7353 O2-C1-Cl7= 62.2788 H3-C1-Cl7=102.3357 H4-C1-Cl7= 54.2838 H5-C1-Cl7=147.7282 X6-C1-Cl7= 87.5668 C1-O2-H8=104.4017 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.826016 -0.538206 -0.002288 2 8 1.342161 0.793283 0.007628 3 1 2.012013 -0.916073 1.012279 4 1 1.090054 -1.206905 -0.459012 5 1 2.755723 -0.567140 -0.579154 6 17 -1.642007 -0.066175 -0.000310 7 1 0.362933 0.698055 -0.016143 ---------------------------------------------------------- Rotational constants (GHZ): 27.7510015 2.8552997 2.6316372 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.3855948821 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.679D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.662010489 A.U. after 10 cycles Convg = 0.4428D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.11600568D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37545928 words. Actual scratch disk usage= 37079684 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 = 0.1977491059D-01 E2= -0.7103487435D-01 alpha-beta T2 = 0.1175603811D+00 E2= -0.4573301603D+00 beta-beta T2 = 0.1977491059D-01 E2= -0.7103487435D-01 ANorm= 0.1075690570D+01 E2 = -0.5993999090D+00 EUMP2 = -0.57526141039790D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001082128 -0.004299373 0.005709167 2 8 -0.001204631 -0.002104450 -0.003573250 3 1 0.000732514 0.002342264 0.000295936 4 1 -0.001411986 0.000827133 -0.000745451 5 1 0.000990192 0.000821247 -0.001500258 6 17 -0.000457382 0.001506659 0.000046956 7 1 0.002433422 0.000906521 -0.000233100 ------------------------------------------------------------------- Cartesian Forces: Max 0.005709167 RMS 0.002109241 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.003806( 1) 3 H 1 0.000568( 2) 2 -0.001139( 8) 4 H 1 0.000218( 3) 2 0.001477( 9) 3 0.003172( 14) 0 5 H 1 0.000661( 4) 2 0.002814( 10) 3 0.002494( 15) 0 X 1 0.000000( 5) 2 0.001394( 11) 3 0.003098( 16) 0 6 Cl 1 -0.001291( 6) 6 -0.003391( 12) 2 -0.004910( 17) 0 7 H 2 -0.001103( 7) 1 0.000079( 13) 3 0.004255( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004910077 RMS 0.002484530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 38 39 40 41 42 Trust test= 1.03D+00 RLast= 1.20D-01 DXMaxT set to 1.78D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.20460 hoc -0.03575 0.22524 hcoh1 -0.16629 0.04510 0.39962 hcoh2 -0.10841 0.02527 -0.00443 0.34489 clcxo 0.15840 0.00034 -0.16494 -0.12566 0.31569 hoch -0.21267 0.04531 0.19127 0.12847 -0.18567 ch1 -0.02647 0.01041 0.03391 0.02174 -0.02762 ch2 -0.02140 0.01196 0.02381 0.01509 -0.01200 ch3 -0.02980 0.01175 0.02590 0.01688 -0.03344 ho 0.05710 0.00507 -0.03473 -0.02470 0.07775 hco1 0.02303 -0.00546 -0.08671 0.04344 0.03183 hco2 -0.06711 0.01241 0.05305 -0.01628 -0.06235 hco3 -0.13663 0.05994 0.18950 0.09006 -0.14094 CO 0.18112 -0.01057 -0.19561 -0.13591 0.19823 CCl -0.00133 -0.00208 0.00372 0.00322 0.01509 hoch ch1 ch2 ch3 ho hoch 0.22818 ch1 0.03329 0.35934 ch2 0.02286 0.00745 0.35652 ch3 0.03725 0.00621 0.00405 0.35786 ho -0.06124 -0.00431 -0.00288 -0.00587 0.56635 hco1 -0.02992 -0.01550 -0.01357 -0.01344 0.00703 hco2 0.06688 -0.00113 -0.00385 0.00221 -0.01459 hco3 0.17514 0.02268 0.01536 0.02361 -0.02823 CO -0.20895 -0.03402 -0.02046 -0.02900 0.04466 CCl 0.00325 -0.00090 -0.00065 -0.00001 -0.00048 hco1 hco2 hco3 CO CCl hco1 0.36441 hco2 0.01186 0.38182 hco3 0.03017 0.10703 0.50184 CO 0.07332 -0.02023 -0.14619 0.60898 CCl -0.00036 0.00079 -0.00074 -0.00039 0.01313 Eigenvalues --- 0.00046 0.08888 0.11949 0.21534 0.23254 Eigenvalues --- 0.26883 0.31398 0.35023 0.35391 0.36665 Eigenvalues --- 0.44648 0.49843 0.55692 1.403191000.00000 RFO step: Lambda=-3.18591399D-04. Quartic linear search produced a step of 0.99976. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.52833 -0.00339 0.08652 0.11045 0.19697 1.72530 hoc 1.82215 0.00008 -0.00203 -0.00453 -0.00656 1.81560 hcoh1 2.07417 0.00317 -0.00258 -0.00833 -0.01091 2.06327 hcoh2 -2.11265 0.00249 -0.00495 -0.00740 -0.01235 -2.12500 clcxo 1.08650 -0.00491 -0.01309 0.01336 0.00028 1.08677 hoch -1.64247 0.00426 0.08097 0.14624 0.22721 -1.41526 ch1 2.07588 0.00057 -0.00182 -0.00075 -0.00257 2.07331 ch2 2.06784 0.00022 0.00092 -0.00032 0.00060 2.06844 ch3 2.06833 0.00066 -0.00030 -0.00212 -0.00242 2.06591 ho 1.85975 -0.00110 -0.00183 0.00176 -0.00007 1.85967 hco1 1.95482 -0.00114 -0.00407 0.00353 -0.00054 1.95428 hco2 1.92576 0.00148 0.00066 0.00175 0.00241 1.92817 hco3 1.89509 0.00281 -0.00128 -0.00976 -0.01104 1.88405 CO 2.67720 -0.00381 0.00215 0.00252 0.00467 2.68187 CCl 6.61404 -0.00129 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.004910 0.000450 NO RMS Force 0.002644 0.000300 NO Maximum Displacement 0.227215 0.001800 NO RMS Displacement 0.077847 0.001200 NO Predicted change in Energy=-6.722074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.419183( 1) 3 3 H 1 1.097150( 2) 2 111.972( 8) 4 4 H 1 1.094571( 3) 2 110.476( 9) 3 118.216( 14) 0 5 5 H 1 1.093233( 4) 2 107.948( 10) 3 -121.754( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 98.852( 12) 2 62.267( 17) 0 8 7 H 2 0.984097( 7) 1 104.026( 13) 3 -81.088( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.419183 3 1 1.017461 0.000000 -0.410501 4 1 -0.484821 -0.903563 -0.382893 5 1 -0.547337 0.884357 -0.336888 6 -1 -1.000000 0.000000 0.000000 7 17 0.538615 -3.061050 1.609306 8 1 0.147903 -0.943232 1.657690 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419183 0.000000 3 H 1.097150 2.093555 0.000000 4 H 1.094571 2.073392 1.753294 0.000000 5 H 1.093233 2.040943 1.798916 1.789604 0.000000 6 X 1.000000 1.736111 2.058800 1.108351 1.049040 7 Cl 3.500000 3.113885 3.698505 3.109828 4.531357 8 H 1.912982 0.984097 2.433769 2.136795 2.793167 6 7 8 6 X 0.000000 7 Cl 3.785133 0.000000 8 H 2.226051 2.154101 0.000000 Interatomic angles: O2-C1-H3=111.9719 O2-C1-H4=110.4758 H3-C1-H4=106.2529 O2-C1-H5=107.9482 H3-C1-H5=110.426 H4-C1-H5=109.7684 O2-C1-X6= 90. H3-C1-X6=158.0281 H4-C1-X6= 63.7089 H5-C1-X6= 59.9564 O2-C1-Cl7= 62.6257 H3-C1-Cl7= 91.6803 H4-C1-Cl7= 60.4647 H5-C1-Cl7=157.8534 X6-C1-Cl7= 98.8524 C1-O2-H8=104.026 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.823621 -0.542994 -0.001078 2 8 1.349423 0.794599 0.006809 3 1 1.793916 -0.994958 0.998214 4 1 1.192431 -1.169245 -0.639430 5 1 2.846765 -0.535440 -0.386145 6 17 -1.643543 -0.064690 -0.000495 7 1 0.370015 0.700552 -0.012226 ---------------------------------------------------------- Rotational constants (GHZ): 27.5947582 2.8506665 2.6258336 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.2632099004 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.703D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.662233009 A.U. after 10 cycles Convg = 0.6588D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.11284441D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37573804 words. Actual scratch disk usage= 37107244 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 = 0.1975994892D-01 E2= -0.7098571357D-01 alpha-beta T2 = 0.1175800178D+00 E2= -0.4573142537D+00 beta-beta T2 = 0.1975994892D-01 E2= -0.7098571357D-01 ANorm= 0.1075685789D+01 E2 = -0.5992856809D+00 EUMP2 = -0.57526151868971D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000786448 -0.005808683 0.008252566 2 8 -0.000539487 -0.002434329 -0.005151179 3 1 0.000892277 0.003456421 -0.000400361 4 1 -0.002072208 0.000854884 -0.000988676 5 1 0.001405611 0.000974056 -0.001776392 6 17 -0.000746596 0.001669191 -0.000014663 7 1 0.001846851 0.001288461 0.000078705 ------------------------------------------------------------------- Cartesian Forces: Max 0.008252566 RMS 0.002833663 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.005072( 1) 3 H 1 0.000977( 2) 2 0.000078( 8) 4 H 1 0.000558( 3) 2 0.001752( 9) 3 0.004321( 14) 0 5 H 1 0.000632( 4) 2 0.003435( 10) 3 0.003357( 15) 0 X 1 0.000000( 5) 2 0.002256( 11) 3 0.002620( 16) 0 6 Cl 1 -0.001581( 6) 6 -0.003368( 12) 2 -0.004991( 17) 0 7 H 2 -0.000938( 7) 1 0.000587( 13) 3 0.003652( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005072474 RMS 0.002763712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 39 40 41 42 43 Trust test= 1.61D+00 RLast= 3.01D-01 DXMaxT set to 2.52D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.12528 hoc -0.00534 0.21488 hcoh1 -0.05303 0.00399 0.23840 hcoh2 -0.00055 -0.01054 -0.14843 0.22153 clcxo 0.13218 0.02011 -0.10074 -0.05220 0.33903 hoch -0.11272 0.00851 0.04696 -0.00019 -0.12777 ch1 -0.01927 0.00625 0.01983 0.00626 -0.03073 ch2 -0.01830 0.00963 0.01601 0.00624 -0.01455 ch3 -0.00805 0.00393 -0.00483 -0.01046 -0.02086 ho 0.03523 0.01401 -0.00056 0.00724 0.06933 hco1 -0.02964 0.01024 -0.02072 0.09606 -0.01338 hco2 -0.02779 -0.00242 -0.00415 -0.06856 -0.04310 hco3 -0.06599 0.03088 0.08005 -0.01357 -0.11483 CO 0.10696 0.02274 -0.07365 -0.01531 0.18479 CCl -0.00079 -0.00243 0.00254 0.00193 0.01514 hoch ch1 ch2 ch3 ho hoch 0.10483 ch1 0.02139 0.35964 ch2 0.01572 0.00780 0.35680 ch3 0.00980 0.00347 0.00252 0.35200 ho -0.03062 -0.00217 -0.00175 0.00067 0.55954 hco1 0.03022 -0.00642 -0.00814 -0.00095 -0.00868 hco2 0.01645 -0.00547 -0.00621 -0.00871 -0.00283 hco3 0.07767 0.01628 0.01213 0.00262 -0.00677 CO -0.10234 -0.02962 -0.01868 -0.00555 0.02218 CCl 0.00206 -0.00089 -0.00063 -0.00024 -0.00028 hco1 hco2 hco3 CO CCl hco1 0.34458 hco2 0.03668 0.36182 hco3 0.08191 0.06949 0.43389 CO 0.00982 0.02040 -0.07615 0.54214 CCl 0.00042 0.00042 -0.00133 0.00004 0.01313 Eigenvalues --- -0.00028 0.01672 0.09342 0.20388 0.22832 Eigenvalues --- 0.24108 0.31487 0.35013 0.35271 0.36560 Eigenvalues --- 0.44689 0.49845 0.55411 0.888461000.00000 RFO step: Lambda=-1.97873692D-03. Quartic linear search produced a step of 0.04703. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.72530 -0.00337 0.00926 0.13281 0.14207 1.86737 hoc 1.81560 0.00059 -0.00031 -0.00163 -0.00194 1.81366 hcoh1 2.06327 0.00432 -0.00051 0.07384 0.07333 2.13660 hcoh2 -2.12500 0.00336 -0.00058 0.08485 0.08427 -2.04073 clcxo 1.08677 -0.00499 0.00001 0.04925 0.04927 1.13604 hoch -1.41526 0.00365 0.01069 0.18371 0.19440 -1.22086 ch1 2.07331 0.00098 -0.00012 -0.00390 -0.00402 2.06929 ch2 2.06844 0.00056 0.00003 -0.00325 -0.00322 2.06522 ch3 2.06591 0.00063 -0.00011 0.00572 0.00560 2.07151 ho 1.85967 -0.00094 0.00000 -0.00620 -0.00621 1.85347 hco1 1.95428 0.00008 -0.00003 -0.02314 -0.02316 1.93111 hco2 1.92817 0.00175 0.00011 0.02994 0.03006 1.95822 hco3 1.88405 0.00343 -0.00052 -0.00845 -0.00897 1.87509 CO 2.68187 -0.00507 0.00022 -0.00063 -0.00041 2.68146 CCl 6.61404 -0.00158 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.005072 0.000450 NO RMS Force 0.002964 0.000300 NO Maximum Displacement 0.194398 0.001800 NO RMS Displacement 0.070475 0.001200 NO Predicted change in Energy=-2.001410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.418967( 1) 3 3 H 1 1.095024( 2) 2 110.645( 8) 4 4 H 1 1.092865( 3) 2 112.198( 9) 3 122.418( 14) 0 5 5 H 1 1.096198( 4) 2 107.435( 10) 3 -116.925( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 106.992( 12) 2 65.090( 17) 0 8 7 H 2 0.980813( 7) 1 103.915( 13) 3 -69.950( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.418967 3 1 1.024707 0.000000 -0.386075 4 1 -0.542454 -0.854178 -0.412891 5 1 -0.473584 0.932467 -0.328438 6 -1 -1.000000 0.000000 0.000000 7 17 1.022856 -3.035817 1.409815 8 1 0.326392 -0.894332 1.654834 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418967 0.000000 3 H 1.095024 2.075620 0.000000 4 H 1.092865 2.092745 1.785030 0.000000 5 H 1.096198 2.036469 1.765699 1.789965 0.000000 6 X 1.000000 1.735934 2.061187 1.053303 1.120036 7 Cl 3.500000 3.203514 3.527238 3.245305 4.583464 8 H 1.909146 0.980813 2.335119 2.243210 2.812566 6 7 8 6 X 0.000000 7 Cl 3.910973 0.000000 8 H 2.301656 2.265183 0.000000 Interatomic angles: O2-C1-H3=110.6447 O2-C1-H4=112.1978 H3-C1-H4=109.3466 O2-C1-H5=107.4345 H3-C1-H5=107.3763 H4-C1-H5=109.7075 O2-C1-X6= 90. H3-C1-X6=159.3553 H4-C1-X6= 60.2406 H5-C1-X6= 64.4039 O2-C1-Cl7= 66.2464 H3-C1-Cl7= 82.446 H4-C1-Cl7= 67.6232 H5-C1-Cl7=169.9865 X6-C1-Cl7=106.9924 C1-O2-H8=103.9149 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.795409 -0.570463 -0.003072 2 8 1.420835 0.798172 -0.003625 3 1 1.582739 -1.028547 0.968528 4 1 1.289902 -1.137204 -0.788962 5 1 2.880116 -0.614174 -0.155215 6 17 -1.666618 -0.056302 0.000114 7 1 0.440621 0.774454 0.021146 ---------------------------------------------------------- Rotational constants (GHZ): 26.6539605 2.7814238 2.5593566 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 89.4086861793 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.832D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.663065205 A.U. after 11 cycles Convg = 0.2460D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10686728D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37583096 words. Actual scratch disk usage= 37116385 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 = 0.1964746950D-01 E2= -0.7070578422D-01 alpha-beta T2 = 0.1173155230D+00 E2= -0.4566646076D+00 beta-beta T2 = 0.1964746950D-01 E2= -0.7070578422D-01 ANorm= 0.1075458257D+01 E2 = -0.5980761760D+00 EUMP2 = -0.57526114138111D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002349694 0.006735965 0.006854988 2 8 -0.000478823 -0.005037123 -0.003686078 3 1 0.000444653 -0.003113159 -0.002710845 4 1 0.000639561 -0.000975678 -0.000290815 5 1 -0.001588009 -0.001166573 0.000441806 6 17 -0.000956845 0.003147520 0.000583871 7 1 -0.000410230 0.000409049 -0.001192926 ------------------------------------------------------------------- Cartesian Forces: Max 0.006854988 RMS 0.002868198 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.004879( 1) 3 H 1 0.001372( 2) 2 0.004925( 8) 4 H 1 0.000555( 3) 2 0.000181( 9) 3 -0.002033( 14) 0 5 H 1 -0.000439( 4) 2 -0.000674( 10) 3 -0.003842( 15) 0 X 1 0.000000( 5) 2 0.003678( 11) 3 -0.000595( 16) 0 6 Cl 1 -0.002775( 6) 6 -0.001010( 12) 2 -0.011735( 17) 0 7 H 2 -0.000796( 7) 1 -0.001912( 13) 3 -0.000441( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.011735098 RMS 0.003610308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 39 40 41 42 44 43 Trust test=-1.89D+01 RLast= 2.73D-01 DXMaxT set to 1.26D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.09574 hoc 0.00070 0.21520 hcoh1 -0.02869 0.00322 0.22835 hcoh2 0.01250 -0.00681 -0.14519 0.24017 clcxo 0.09426 0.03598 -0.05108 0.00162 0.34455 hoch -0.09113 0.00660 0.03602 -0.00472 -0.09566 ch1 -0.01240 0.00372 0.01205 -0.00217 -0.03117 ch2 -0.01371 0.00797 0.01115 0.00082 -0.01530 ch3 -0.00346 0.00377 -0.00687 -0.00976 -0.01096 ho 0.02813 0.01549 0.00570 0.01163 0.06219 hco1 -0.03126 0.00580 -0.02995 0.07671 -0.04558 hco2 -0.01745 -0.00372 -0.01067 -0.07137 -0.02792 hco3 -0.03668 0.02480 0.05857 -0.02886 -0.08875 CO 0.06962 0.03347 -0.03734 0.01830 0.16690 CCl -0.00040 -0.00263 0.00188 0.00120 0.01529 hoch ch1 ch2 ch3 ho hoch 0.09755 ch1 0.01711 0.35969 ch2 0.01346 0.00792 0.35694 ch3 0.00733 0.00189 0.00151 0.35161 ho -0.02570 -0.00093 -0.00101 0.00191 0.55780 hco1 0.02873 -0.00128 -0.00464 -0.00285 -0.01001 hco2 0.01106 -0.00781 -0.00761 -0.01004 -0.00034 hco3 0.06435 0.01207 0.00958 -0.00184 -0.00091 CO -0.07950 -0.02670 -0.01719 0.00181 0.01454 CCl 0.00147 -0.00089 -0.00062 -0.00037 -0.00018 hco1 hco2 hco3 CO CCl hco1 0.36094 hco2 0.03613 0.35876 hco3 0.08782 0.06124 0.41229 CO -0.00777 0.03276 -0.04998 0.51546 CCl 0.00086 0.00020 -0.00166 0.00027 0.01313 Eigenvalues --- 0.00344 0.06404 0.10356 0.19919 0.22745 Eigenvalues --- 0.24117 0.31759 0.35025 0.35251 0.36551 Eigenvalues --- 0.44828 0.49848 0.55234 0.771241000.00000 RFO step: Lambda=-2.39594522D-04. Quartic linear search produced a step of -0.68819. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.86737 -0.00101 -0.09777 -0.06750 -0.16527 1.70210 hoc 1.81366 -0.00191 0.00133 0.00481 0.00614 1.81980 hcoh1 2.13660 -0.00203 -0.05047 0.02362 -0.02685 2.10975 hcoh2 -2.04073 -0.00384 -0.05800 0.02565 -0.03234 -2.07307 clcxo 1.13604 -0.01174 -0.03390 -0.01339 -0.04729 1.08875 hoch -1.22086 -0.00044 -0.13378 -0.06723 -0.20102 -1.42188 ch1 2.06929 0.00137 0.00276 0.00164 0.00440 2.07370 ch2 2.06522 0.00056 0.00222 -0.00030 0.00191 2.06713 ch3 2.07151 -0.00044 -0.00386 0.00253 -0.00133 2.07018 ho 1.85347 -0.00080 0.00427 -0.00061 0.00367 1.85713 hco1 1.93111 0.00492 0.01594 -0.00315 0.01279 1.94391 hco2 1.95822 0.00018 -0.02068 0.00747 -0.01321 1.94501 hco3 1.87509 -0.00067 0.00617 0.00375 0.00992 1.88501 CO 2.68146 -0.00488 0.00028 -0.00623 -0.00595 2.67551 CCl 6.61404 -0.00277 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.011735 0.000450 NO RMS Force 0.003901 0.000300 NO Maximum Displacement 0.201016 0.001800 NO RMS Displacement 0.069413 0.001200 NO Predicted change in Energy=-2.097130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.415820( 1) 3 3 H 1 1.097353( 2) 2 111.378( 8) 4 4 H 1 1.093878( 3) 2 111.441( 9) 3 120.880( 14) 0 5 5 H 1 1.095494( 4) 2 108.003( 10) 3 -118.778( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 97.523( 12) 2 62.381( 17) 0 8 7 H 2 0.982753( 7) 1 104.267( 13) 3 -81.468( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.415820 3 1 1.021852 0.000000 -0.400001 4 1 -0.522567 -0.873844 -0.399859 5 1 -0.501576 0.913177 -0.338581 6 -1 -1.000000 0.000000 0.000000 7 17 0.458249 -3.074470 1.608615 8 1 0.141314 -0.941901 1.658011 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415820 0.000000 3 H 1.097353 2.083600 0.000000 4 H 1.093878 2.081676 1.774496 0.000000 5 H 1.095494 2.040439 1.777216 1.788195 0.000000 6 X 1.000000 1.733363 2.061040 1.073049 1.094055 7 Cl 3.500000 3.114406 3.715448 3.136674 4.540282 8 H 1.912105 0.982753 2.428567 2.163377 2.800178 6 7 8 6 X 0.000000 7 Cl 3.763841 0.000000 8 H 2.222335 2.156557 0.000000 Interatomic angles: O2-C1-H3=111.3777 O2-C1-H4=111.441 H3-C1-H4=108.1561 O2-C1-H5=108.003 H3-C1-H5=108.2819 H4-C1-H5=109.5238 O2-C1-X6= 90. H3-C1-X6=158.6223 H4-C1-X6= 61.4634 H5-C1-X6= 62.7513 O2-C1-Cl7= 62.6384 H3-C1-Cl7= 92.6143 H4-C1-Cl7= 61.8895 H5-C1-Cl7=159.1031 X6-C1-Cl7= 97.5232 C1-O2-H8=104.267 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.821978 -0.541585 -0.001932 2 8 1.348432 0.792690 0.001755 3 1 1.813989 -0.971657 1.007601 4 1 1.213676 -1.179985 -0.649221 5 1 2.856019 -0.532869 -0.363579 6 17 -1.645462 -0.065286 0.000008 7 1 0.369839 0.702368 0.002611 ---------------------------------------------------------- Rotational constants (GHZ): 27.7016216 2.8460758 2.6232804 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.2585134115 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.707D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.662727310 A.U. after 11 cycles Convg = 0.2258D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.11196228D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37569149 words. Actual scratch disk usage= 37102674 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 = 0.1973342379D-01 E2= -0.7094930679D-01 alpha-beta T2 = 0.1174521264D+00 E2= -0.4571423725D+00 beta-beta T2 = 0.1973342379D-01 E2= -0.7094930679D-01 ANorm= 0.1075601680D+01 E2 = -0.5990409860D+00 EUMP2 = -0.57526176829607D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796267 0.001576632 0.005938912 2 8 -0.001675548 -0.002216243 -0.003735100 3 1 0.000536925 -0.000646738 -0.001469934 4 1 -0.000218521 -0.000125674 -0.000408276 5 1 -0.000225041 -0.000240372 -0.000344354 6 17 -0.000493991 0.001703155 0.000054657 7 1 0.001279910 -0.000050760 -0.000035905 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938912 RMS 0.001801784 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.003771( 1) 3 H 1 0.001036( 2) 2 0.002433( 8) 4 H 1 0.000354( 3) 2 0.000619( 9) 3 0.000237( 14) 0 5 H 1 0.000009( 4) 2 0.000743( 10) 3 -0.000616( 15) 0 X 1 0.000000( 5) 2 0.001549( 11) 3 0.001395( 16) 0 6 Cl 1 -0.001536( 6) 6 -0.001954( 12) 2 -0.005495( 17) 0 7 H 2 0.000224( 7) 1 -0.000175( 13) 3 0.002265( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005494874 RMS 0.001952695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 39 40 41 42 44 43 45 Trust test= 1.19D+00 RLast= 7.69D-02 DXMaxT set to 1.78D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.08417 hoc 0.00087 0.21579 hcoh1 -0.02015 0.00541 0.22865 hcoh2 0.01896 -0.00357 -0.14024 0.25100 clcxo 0.06955 0.04150 -0.01600 0.03726 0.32139 hoch -0.08488 0.00466 0.02231 -0.01967 -0.08951 ch1 -0.00874 0.00282 0.00612 -0.00874 -0.02857 ch2 -0.01268 0.00758 0.00934 -0.00130 -0.01465 ch3 -0.00261 0.00406 -0.00659 -0.00887 -0.00673 ho 0.02796 0.01521 0.00457 0.00997 0.05929 hco1 -0.02523 0.00288 -0.04536 0.05748 -0.05362 hco2 -0.01236 -0.00346 -0.01402 -0.07341 -0.01425 hco3 -0.03373 0.02452 0.05686 -0.02984 -0.07826 CO 0.05503 0.03637 -0.01612 0.04104 0.15052 CCl 0.00031 -0.00279 0.00063 -0.00022 0.01572 hoch ch1 ch2 ch3 ho hoch 0.09544 ch1 0.01689 0.35954 ch2 0.01359 0.00801 0.35699 ch3 0.00578 0.00121 0.00127 0.35166 ho -0.02443 -0.00049 -0.00083 0.00180 0.55789 hco1 0.03339 0.00059 -0.00355 -0.00463 -0.00872 hco2 0.00597 -0.01001 -0.00820 -0.01034 -0.00050 hco3 0.06188 0.01112 0.00916 -0.00211 -0.00065 CO -0.07629 -0.02522 -0.01719 0.00422 0.01305 CCl 0.00145 -0.00090 -0.00059 -0.00050 -0.00009 hco1 hco2 hco3 CO CCl hco1 0.37094 hco2 0.03170 0.35630 hco3 0.08715 0.06005 0.41044 CO -0.01233 0.04118 -0.04597 0.50671 CCl 0.00126 -0.00026 -0.00180 0.00050 0.01313 Eigenvalues --- 0.00310 0.07612 0.10847 0.19288 0.22586 Eigenvalues --- 0.24232 0.31929 0.35041 0.35236 0.36563 Eigenvalues --- 0.44923 0.49849 0.55131 0.731431000.00000 RFO step: Lambda=-1.19583625D-04. Quartic linear search produced a step of 0.01444. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.70210 -0.00195 -0.00033 -0.01002 -0.01036 1.69174 hoc 1.81980 -0.00017 0.00006 0.00254 0.00260 1.82241 hcoh1 2.10975 0.00024 0.00067 0.00016 0.00083 2.11058 hcoh2 -2.07307 -0.00062 0.00075 -0.00046 0.00029 -2.07278 clcxo 1.08875 -0.00549 0.00003 -0.01449 -0.01446 1.07429 hoch -1.42188 0.00226 -0.00010 -0.00023 -0.00033 -1.42221 ch1 2.07370 0.00104 0.00001 0.00143 0.00144 2.07513 ch2 2.06713 0.00035 -0.00002 0.00000 -0.00002 2.06711 ch3 2.07018 0.00001 0.00006 -0.00030 -0.00024 2.06995 ho 1.85713 0.00022 -0.00004 0.00253 0.00249 1.85963 hco1 1.94391 0.00243 -0.00015 0.00466 0.00451 1.94842 hco2 1.94501 0.00062 0.00024 0.00121 0.00145 1.94646 hco3 1.88501 0.00074 0.00001 -0.00352 -0.00351 1.88150 CO 2.67551 -0.00377 -0.00009 -0.00248 -0.00257 2.67294 CCl 6.61404 -0.00154 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.005495 0.000450 NO RMS Force 0.002103 0.000300 NO Maximum Displacement 0.014459 0.001800 NO RMS Displacement 0.004991 0.001200 NO Predicted change in Energy=-5.981996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.414458( 1) 3 3 H 1 1.098112( 2) 2 111.636( 8) 4 4 H 1 1.093868( 3) 2 111.524( 9) 3 120.928( 14) 0 5 5 H 1 1.095369( 4) 2 107.802( 10) 3 -118.762( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 96.930( 12) 2 61.552( 17) 0 8 7 H 2 0.984072( 7) 1 104.416( 13) 3 -81.486( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.414458 3 1 1.020744 0.000000 -0.404885 4 1 -0.522992 -0.872904 -0.401331 5 1 -0.501820 0.914254 -0.334886 6 -1 -1.000000 0.000000 0.000000 7 17 0.422281 -3.054901 1.655071 8 1 0.141099 -0.942585 1.659455 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414458 0.000000 3 H 1.098112 2.086128 0.000000 4 H 1.093868 2.081483 1.773442 0.000000 5 H 1.095369 2.036637 1.777347 1.788518 0.000000 6 X 1.000000 1.732250 2.060907 1.072643 1.093706 7 Cl 3.500000 3.093321 3.732827 3.143794 4.535205 8 H 1.913679 0.984072 2.433874 2.166267 2.799749 6 7 8 6 X 0.000000 7 Cl 3.754272 0.000000 8 H 2.223593 2.130954 0.000000 Interatomic angles: O2-C1-H3=111.6361 O2-C1-H4=111.524 H3-C1-H4=108.008 O2-C1-H5=107.802 H3-C1-H5=108.2477 H4-C1-H5=109.5631 O2-C1-X6= 90. H3-C1-X6=158.3639 H4-C1-X6= 61.4378 H5-C1-X6= 62.7336 O2-C1-Cl7= 61.7788 H3-C1-Cl7= 93.5663 H4-C1-Cl7= 62.2681 H5-C1-Cl7=158.1801 X6-C1-Cl7= 96.9297 C1-O2-H8=104.4161 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.827882 -0.534302 -0.002015 2 8 1.331313 0.790122 0.001280 3 1 1.839359 -0.964922 1.008076 4 1 1.226055 -1.186969 -0.641059 5 1 2.857713 -0.504911 -0.374062 6 17 -1.640815 -0.067252 -0.000179 7 1 0.352937 0.684923 0.011931 ---------------------------------------------------------- Rotational constants (GHZ): 28.0091610 2.8604857 2.6382261 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.4600208149 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.684D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.662566364 A.U. after 9 cycles Convg = 0.7357D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.11230536D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37569149 words. Actual scratch disk usage= 37102660 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 = 0.1975450987D-01 E2= -0.7101095363D-01 alpha-beta T2 = 0.1174919472D+00 E2= -0.4572773558D+00 beta-beta T2 = 0.1975450987D-01 E2= -0.7101095363D-01 ANorm= 0.1075639794D+01 E2 = -0.5992992631D+00 EUMP2 = -0.57526186562748D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000799575 0.001824955 0.005614789 2 8 -0.001055428 -0.002350413 -0.003344433 3 1 0.000427775 -0.000524610 -0.001011895 4 1 -0.000497982 -0.000212697 -0.000362354 5 1 -0.000254992 -0.000276054 -0.000880845 6 17 -0.000296988 0.001244072 -0.000041863 7 1 0.000878040 0.000294747 0.000026602 ------------------------------------------------------------------- Cartesian Forces: Max 0.005614789 RMS 0.001671031 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.003318( 1) 3 H 1 0.000771( 2) 2 0.001625( 8) 4 H 1 0.000541( 3) 2 0.000364( 9) 3 0.000611( 14) 0 5 H 1 0.000156( 4) 2 0.001812( 10) 3 -0.000702( 15) 0 X 1 0.000000( 5) 2 0.000895( 11) 3 0.000722( 16) 0 6 Cl 1 -0.001141( 6) 6 -0.001061( 12) 2 -0.003649( 17) 0 7 H 2 -0.000150( 7) 1 0.000123( 13) 3 0.001643( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003649323 RMS 0.001465226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 39 40 41 42 44 43 45 46 Trust test= 1.63D+00 RLast= 1.93D-02 DXMaxT set to 1.78D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.05907 hoc 0.00460 0.21569 hcoh1 -0.01072 0.00483 0.22493 hcoh2 0.00703 0.00165 -0.13514 0.26474 clcxo -0.00143 0.05644 0.01319 0.03664 0.17377 hoch -0.05978 -0.00206 0.00987 -0.03098 -0.04970 ch1 0.00477 -0.00052 0.00018 -0.01205 -0.00533 ch2 -0.00409 0.00524 0.00578 -0.00497 -0.00298 ch3 -0.00046 0.00364 -0.00745 -0.00928 -0.00285 ho 0.02769 0.01571 0.00494 0.01417 0.06506 hco1 0.00514 -0.00492 -0.05875 0.04932 -0.00432 hco2 -0.00569 -0.00431 -0.01699 -0.07111 0.00477 hco3 -0.00848 0.01708 0.04618 -0.04540 -0.04977 CO 0.00016 0.05034 0.00818 0.05923 0.06298 CCl 0.00297 -0.00350 -0.00059 -0.00145 0.01941 hoch ch1 ch2 ch3 ho hoch 0.09043 ch1 0.01302 0.35659 ch2 0.01332 0.00703 0.35711 ch3 0.00507 0.00069 0.00111 0.35160 ho -0.02851 -0.00233 -0.00240 0.00154 0.55866 hco1 0.02635 -0.00562 -0.00547 -0.00574 -0.01316 hco2 -0.00147 -0.01361 -0.01034 -0.01092 -0.00045 hco3 0.06597 0.01045 0.01140 -0.00223 -0.00616 CO -0.06551 -0.01542 -0.01509 0.00596 0.02137 CCl 0.00133 -0.00123 -0.00057 -0.00056 -0.00057 hco1 hco2 hco3 CO CCl hco1 0.35755 hco2 0.02384 0.35421 hco3 0.08691 0.05373 0.42368 CO 0.00764 0.05577 -0.04988 0.47688 CCl 0.00062 -0.00096 -0.00115 0.00125 0.01313 Eigenvalues --- 0.00036 0.06871 0.11142 0.14084 0.22263 Eigenvalues --- 0.23179 0.31430 0.35018 0.35213 0.36588 Eigenvalues --- 0.44330 0.49851 0.53533 0.629531000.00000 RFO step: Lambda=-2.07324378D-04. Quartic linear search produced a step of 1.50998. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.69174 -0.00106 -0.01564 0.13150 0.11586 1.80760 hoc 1.82241 0.00012 0.00393 -0.01117 -0.00724 1.81517 hcoh1 2.11058 0.00061 0.00126 0.00355 0.00481 2.11539 hcoh2 -2.07278 -0.00070 0.00044 0.00654 0.00698 -2.06580 clcxo 1.07429 -0.00365 -0.02183 0.03303 0.01120 1.08549 hoch -1.42221 0.00164 -0.00050 0.12317 0.12268 -1.29953 ch1 2.07513 0.00077 0.00217 -0.00464 -0.00248 2.07266 ch2 2.06711 0.00054 -0.00003 -0.00118 -0.00121 2.06590 ch3 2.06995 0.00016 -0.00036 -0.00083 -0.00119 2.06876 ho 1.85963 -0.00015 0.00377 -0.00514 -0.00138 1.85825 hco1 1.94842 0.00162 0.00681 -0.00996 -0.00315 1.94527 hco2 1.94646 0.00036 0.00219 0.00324 0.00543 1.95189 hco3 1.88150 0.00181 -0.00530 -0.00613 -0.01143 1.87007 CO 2.67294 -0.00332 -0.00389 0.01011 0.00622 2.67916 CCl 6.61404 -0.00114 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.003649 0.000450 NO RMS Force 0.001604 0.000300 NO Maximum Displacement 0.122675 0.001800 NO RMS Displacement 0.043926 0.001200 NO Predicted change in Energy=-6.101888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.417751( 1) 3 3 H 1 1.096802( 2) 2 111.456( 8) 4 4 H 1 1.093229( 3) 2 111.835( 9) 3 121.203( 14) 0 5 5 H 1 1.094741( 4) 2 107.147( 10) 3 -118.362( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 103.568( 12) 2 62.194( 17) 0 8 7 H 2 0.983343( 7) 1 104.001( 13) 3 -74.458( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.417751 3 1 1.020794 0.000000 -0.401191 4 1 -0.525737 -0.867997 -0.406609 5 1 -0.496926 0.920515 -0.322762 6 -1 -1.000000 0.000000 0.000000 7 17 0.821099 -3.009457 1.587125 8 1 0.255660 -0.919238 1.655666 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417751 0.000000 3 H 1.096802 2.085802 0.000000 4 H 1.093229 2.087608 1.773473 0.000000 5 H 1.094741 2.030681 1.776787 1.790707 0.000000 6 X 1.000000 1.734940 2.060234 1.069427 1.097545 7 Cl 3.500000 3.124055 3.612493 3.220993 4.563938 8 H 1.910913 0.983343 2.379304 2.205943 2.804506 6 7 8 6 X 0.000000 7 Cl 3.859041 0.000000 8 H 2.272204 2.166433 0.000000 Interatomic angles: O2-C1-H3=111.4558 O2-C1-H4=111.835 H3-C1-H4=108.1514 O2-C1-H5=107.1473 H3-C1-H5=108.3379 H4-C1-H5=109.8565 O2-C1-X6= 90. H3-C1-X6=158.5442 H4-C1-X6= 61.2556 H5-C1-X6= 63.0045 O2-C1-Cl7= 63.0338 H3-C1-Cl7= 86.9922 H4-C1-Cl7= 66.3457 H5-C1-Cl7=164.405 X6-C1-Cl7=103.568 C1-O2-H8=104.0014 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.818823 -0.546297 -0.002443 2 8 1.356152 0.793831 0.000749 3 1 1.696168 -1.015415 0.981355 4 1 1.290481 -1.157109 -0.739269 5 1 2.887130 -0.518362 -0.239923 6 17 -1.647798 -0.064078 0.000051 7 1 0.376632 0.707341 0.005639 ---------------------------------------------------------- Rotational constants (GHZ): 27.5362951 2.8392848 2.6159772 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.1323425131 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.720D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.662789870 A.U. after 10 cycles Convg = 0.5866D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.11056581D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37583096 words. Actual scratch disk usage= 37116356 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 = 0.1972735982D-01 E2= -0.7091924009D-01 alpha-beta T2 = 0.1174860531D+00 E2= -0.4571517311D+00 beta-beta T2 = 0.1972735982D-01 E2= -0.7091924009D-01 ANorm= 0.1075611813D+01 E2 = -0.5989902112D+00 EUMP2 = -0.57526178008076D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001354793 0.003592131 0.007729759 2 8 -0.000475419 -0.004162353 -0.004748915 3 1 0.000510140 -0.000838532 -0.001287984 4 1 -0.000730749 -0.000535181 -0.000427607 5 1 -0.000678348 -0.000503313 -0.001458978 6 17 -0.000659846 0.001892168 0.000053886 7 1 0.000679430 0.000555080 0.000139840 ------------------------------------------------------------------- Cartesian Forces: Max 0.007729759 RMS 0.002448197 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.004609( 1) 3 H 1 0.000946( 2) 2 0.002098( 8) 4 H 1 0.000935( 3) 2 0.000177( 9) 3 0.000667( 14) 0 5 H 1 0.000315( 4) 2 0.002958( 10) 3 -0.001653( 15) 0 X 1 0.000000( 5) 2 0.002063( 11) 3 0.000817( 16) 0 6 Cl 1 -0.001757( 6) 6 -0.001684( 12) 2 -0.005982( 17) 0 7 H 2 -0.000308( 7) 1 0.000411( 13) 3 0.001448( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005981504 RMS 0.002216802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 39 40 41 42 44 43 45 47 46 Trust test=-1.40D+00 RLast= 1.70D-01 DXMaxT set to 8.91D-02 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.06852 hoc 0.00341 0.21678 hcoh1 -0.01102 0.00516 0.22527 hcoh2 0.00934 0.00356 -0.13596 0.26125 clcxo 0.01517 0.05325 0.01041 0.01851 0.15061 hoch -0.06138 -0.00131 0.01170 -0.01719 -0.01629 ch1 0.00253 -0.00093 0.00071 -0.01014 0.00148 ch2 -0.00503 0.00450 0.00623 -0.00409 0.00334 ch3 -0.00059 0.00342 -0.00733 -0.00952 -0.00184 ho 0.02638 0.01699 0.00485 0.01593 0.06098 hco1 -0.00077 -0.00545 -0.05772 0.05481 0.01066 hco2 -0.00671 -0.00372 -0.01677 -0.07000 0.00469 hco3 -0.00938 0.01296 0.04776 -0.04597 -0.02632 CO 0.00818 0.05343 0.00585 0.05355 0.02995 CCl 0.00283 -0.00371 -0.00048 -0.00126 0.02129 hoch ch1 ch2 ch3 ho hoch 0.06979 ch1 0.00674 0.35573 ch2 0.00851 0.00653 0.35703 ch3 0.00444 0.00077 0.00129 0.35170 ho -0.02736 -0.00279 -0.00329 0.00119 0.56022 hco1 0.01098 -0.00812 -0.00720 -0.00573 -0.01373 hco2 -0.00221 -0.01394 -0.01076 -0.01104 0.00013 hco3 0.05177 0.01006 0.01274 -0.00113 -0.01107 CO -0.03823 -0.01247 -0.01413 0.00519 0.02516 CCl 0.00014 -0.00137 -0.00058 -0.00050 -0.00085 hco1 hco2 hco3 CO CCl hco1 0.35045 hco2 0.02324 0.35443 hco3 0.08371 0.05172 0.43562 CO 0.01721 0.05782 -0.05437 0.46951 CCl 0.00010 -0.00110 -0.00067 0.00146 0.01313 Eigenvalues --- 0.00446 0.07328 0.11085 0.12788 0.22236 Eigenvalues --- 0.22963 0.31280 0.35011 0.35214 0.36624 Eigenvalues --- 0.43987 0.49841 0.52781 0.611071000.00000 RFO step: Lambda=-4.06241260D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.80760 -0.00168 0.00000 -0.06004 -0.06004 1.74756 hoc 1.81517 0.00041 0.00000 0.01393 0.01393 1.82910 hcoh1 2.11539 0.00067 0.00000 0.00525 0.00525 2.12064 hcoh2 -2.06580 -0.00165 0.00000 -0.00027 -0.00027 -2.06607 clcxo 1.08549 -0.00598 0.00000 -0.03887 -0.03887 1.04662 hoch -1.29953 0.00145 0.00000 -0.05398 -0.05398 -1.35351 ch1 2.07266 0.00095 0.00000 0.00363 0.00363 2.07629 ch2 2.06590 0.00094 0.00000 0.00237 0.00237 2.06828 ch3 2.06876 0.00031 0.00000 0.00143 0.00143 2.07019 ho 1.85825 -0.00031 0.00000 0.00431 0.00431 1.86256 hco1 1.94527 0.00210 0.00000 0.00880 0.00880 1.95407 hco2 1.95189 0.00018 0.00000 0.00063 0.00063 1.95252 hco3 1.87007 0.00296 0.00000 0.00446 0.00446 1.87454 CO 2.67916 -0.00461 0.00000 -0.01095 -0.01095 2.66821 CCl 6.61404 -0.00176 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.005982 0.000450 NO RMS Force 0.002397 0.000300 NO Maximum Displacement 0.060043 0.001800 NO RMS Displacement 0.023817 0.001200 NO Predicted change in Energy=-6.534096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.411955( 1) 3 3 H 1 1.098724( 2) 2 111.960( 8) 4 4 H 1 1.094485( 3) 2 111.871( 9) 3 121.504( 14) 0 5 5 H 1 1.095496( 4) 2 107.403( 10) 3 -118.377( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 100.128( 12) 2 59.967( 17) 0 8 7 H 2 0.985622( 7) 1 104.800( 13) 3 -77.551( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.411955 3 1 1.019007 0.000000 -0.410876 4 1 -0.530765 -0.865997 -0.407719 5 1 -0.496828 0.919737 -0.327653 6 -1 -1.000000 0.000000 0.000000 7 17 0.615456 -2.982863 1.724453 8 1 0.205430 -0.930517 1.663722 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411955 0.000000 3 H 1.098724 2.088322 0.000000 4 H 1.094485 2.083956 1.775318 0.000000 5 H 1.095496 2.029530 1.774993 1.787850 0.000000 6 X 1.000000 1.730207 2.060390 1.066005 1.098388 7 Cl 3.500000 3.061685 3.690523 3.215759 4.547374 8 H 1.917299 0.985622 2.414897 2.199321 2.807523 6 7 8 6 X 0.000000 7 Cl 3.805379 0.000000 8 H 2.255415 2.093785 0.000000 Interatomic angles: O2-C1-H3=111.9599 O2-C1-H4=111.8712 H3-C1-H4=108.0865 O2-C1-H5=107.403 H3-C1-H5=107.9849 H4-C1-H5=109.4475 O2-C1-X6= 90. H3-C1-X6=158.0401 H4-C1-X6= 60.9911 H5-C1-X6= 63.0303 O2-C1-Cl7= 60.4817 H3-C1-Cl7= 91.2126 H4-C1-Cl7= 66.0767 H5-C1-Cl7=160.4973 X6-C1-Cl7=100.1278 C1-O2-H8=104.7997 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.836377 -0.523112 -0.002005 2 8 1.305567 0.785264 0.000689 3 1 1.800328 -0.983194 0.995101 4 1 1.302919 -1.178100 -0.697928 5 1 2.887184 -0.449771 -0.302899 6 17 -1.634189 -0.070159 -0.000097 7 1 0.327984 0.660329 0.013895 ---------------------------------------------------------- Rotational constants (GHZ): 28.5102196 2.8812428 2.6603630 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.7524354879 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.650D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.662374472 A.U. after 10 cycles Convg = 0.5927D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.11103870D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37652777 words. Actual scratch disk usage= 37185396 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 = 0.1977553189D-01 E2= -0.7108525031D-01 alpha-beta T2 = 0.1175215267D+00 E2= -0.4574373063D+00 beta-beta T2 = 0.1977553189D-01 E2= -0.7108525031D-01 ANorm= 0.1075673087D+01 E2 = -0.5996078069D+00 EUMP2 = -0.57526198227930D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000725864 0.002907716 0.005052856 2 8 -0.000553894 -0.001874641 -0.002615115 3 1 0.000251637 -0.000997543 -0.000567763 4 1 -0.000353956 -0.000379645 -0.000256635 5 1 -0.000491574 -0.000496200 -0.001331568 6 17 -0.000147578 0.000391532 -0.000118108 7 1 0.000569501 0.000448779 -0.000163666 ------------------------------------------------------------------- Cartesian Forces: Max 0.005052856 RMS 0.001541358 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.002779( 1) 3 H 1 0.000446( 2) 2 0.000898( 8) 4 H 1 0.000568( 3) 2 0.000101( 9) 3 0.000198( 14) 0 5 H 1 0.000205( 4) 2 0.002756( 10) 3 -0.001320( 15) 0 X 1 0.000000( 5) 2 0.000344( 11) 3 0.000376( 16) 0 6 Cl 1 -0.000418( 6) 6 -0.000498( 12) 2 -0.000610( 17) 0 7 H 2 -0.000347( 7) 1 -0.000145( 13) 3 0.001176( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002778782 RMS 0.001081588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 48 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 39 40 41 42 44 43 45 47 46 48 Trust test= 1.79D+00 RLast= 9.46D-02 DXMaxT set to 1.26D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.06774 hoc 0.00507 0.21879 hcoh1 -0.01011 0.00640 0.22505 hcoh2 0.01187 0.00762 -0.13262 0.26574 clcxo 0.01310 0.04913 0.01003 0.00572 0.14758 hoch -0.06124 -0.00121 0.00849 -0.01296 -0.00493 ch1 0.00198 -0.00155 0.00004 -0.00961 0.00532 ch2 -0.00576 0.00340 0.00488 -0.00452 0.00814 ch3 -0.00084 0.00305 -0.00798 -0.00970 -0.00017 ho 0.02764 0.01839 0.00587 0.01774 0.05699 hco1 -0.00195 -0.00641 -0.05900 0.05635 0.01744 hco2 -0.00589 -0.00312 -0.01696 -0.06842 0.00501 hco3 -0.01285 0.00591 0.03996 -0.05242 -0.00092 CO 0.01175 0.05886 0.01273 0.05536 0.00439 CCl 0.00266 -0.00430 -0.00126 -0.00185 0.02342 hoch ch1 ch2 ch3 ho hoch 0.06159 ch1 0.00417 0.35526 ch2 0.00552 0.00607 0.35667 ch3 0.00314 0.00061 0.00111 0.35160 ho -0.02567 -0.00290 -0.00361 0.00111 0.56101 hco1 0.00572 -0.00925 -0.00830 -0.00611 -0.01372 hco2 -0.00348 -0.01435 -0.01145 -0.01136 0.00067 hco3 0.03924 0.00870 0.01223 -0.00162 -0.01388 CO -0.02255 -0.01010 -0.01218 0.00612 0.02676 CCl -0.00094 -0.00151 -0.00066 -0.00056 -0.00105 hco1 hco2 hco3 CO CCl hco1 0.34780 hco2 0.02252 0.35430 hco3 0.08011 0.04784 0.43988 CO 0.02288 0.06144 -0.05106 0.45893 CCl -0.00023 -0.00146 -0.00052 0.00195 0.01313 Eigenvalues --- 0.00185 0.08220 0.11089 0.12309 0.22233 Eigenvalues --- 0.22918 0.31233 0.35011 0.35208 0.36627 Eigenvalues --- 0.43870 0.49833 0.52219 0.602401000.00000 RFO step: Lambda=-1.13696353D-04. Quartic linear search produced a step of 0.58392. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.74756 -0.00050 0.03259 0.08658 0.11917 1.86673 hoc 1.82910 -0.00014 0.00391 -0.00267 0.00124 1.83034 hcoh1 2.12064 0.00020 0.00587 -0.00262 0.00325 2.12389 hcoh2 -2.06607 -0.00132 0.00392 -0.00511 -0.00119 -2.06726 clcxo 1.04662 -0.00061 -0.01616 0.00311 -0.01304 1.03358 hoch -1.35351 0.00118 0.04011 0.09729 0.13740 -1.21611 ch1 2.07629 0.00045 0.00067 -0.00122 -0.00054 2.07574 ch2 2.06828 0.00057 0.00068 0.00117 0.00185 2.07013 ch3 2.07019 0.00020 0.00014 -0.00025 -0.00011 2.07007 ho 1.86256 -0.00035 0.00171 -0.00047 0.00124 1.86379 hco1 1.95407 0.00090 0.00330 0.00029 0.00359 1.95766 hco2 1.95252 0.00010 0.00354 0.00134 0.00488 1.95740 hco3 1.87454 0.00276 -0.00407 -0.00088 -0.00494 1.86959 CO 2.66821 -0.00278 -0.00276 -0.00093 -0.00370 2.66451 CCl 6.61404 -0.00042 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.002779 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.137400 0.001800 NO RMS Displacement 0.047148 0.001200 NO Predicted change in Energy=-5.256485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.409999( 1) 3 3 H 1 1.098436( 2) 2 112.166( 8) 4 4 H 1 1.095466( 3) 2 112.151( 9) 3 121.690( 14) 0 5 5 H 1 1.095436( 4) 2 107.120( 10) 3 -118.445( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 106.956( 12) 2 59.220( 17) 0 8 7 H 2 0.986277( 7) 1 104.871( 13) 3 -69.678( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.409999 3 1 1.017258 0.000000 -0.414426 4 1 -0.533001 -0.863337 -0.413042 5 1 -0.498659 0.920509 -0.322465 6 -1 -1.000000 0.000000 0.000000 7 17 1.020720 -2.876262 1.713257 8 1 0.331056 -0.893911 1.663116 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409999 0.000000 3 H 1.098436 2.088861 0.000000 4 H 1.095466 2.086365 1.774445 0.000000 5 H 1.095436 2.024211 1.775893 1.786474 0.000000 6 X 1.000000 1.728612 2.059388 1.064914 1.096660 7 Cl 3.500000 3.067037 3.577699 3.314674 4.568166 8 H 1.916932 0.986277 2.363499 2.248991 2.814796 6 7 8 6 X 0.000000 7 Cl 3.910427 0.000000 8 H 2.310138 2.099492 0.000000 Interatomic angles: O2-C1-H3=112.1657 O2-C1-H4=112.1509 H3-C1-H4=107.9592 O2-C1-H5=107.1198 H3-C1-H5=108.09 H4-C1-H5=109.255 O2-C1-X6= 90. H3-C1-X6=157.8343 H4-C1-X6= 60.8858 H5-C1-X6= 62.9212 O2-C1-Cl7= 60.6921 H3-C1-Cl7= 85.1011 H4-C1-Cl7= 71.265 H5-C1-Cl7=165.3324 X6-C1-Cl7=106.9558 C1-O2-H8=104.8707 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.834720 -0.523967 -0.001638 2 8 1.310008 0.784763 -0.000184 3 1 1.673473 -1.036175 0.956592 4 1 1.398440 -1.143009 -0.793150 5 1 2.914660 -0.438221 -0.163991 6 17 -1.635652 -0.069522 -0.000070 7 1 0.331121 0.664983 0.013046 ---------------------------------------------------------- Rotational constants (GHZ): 28.4803953 2.8769721 2.6565167 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.7066583882 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.661D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.662578850 A.U. after 10 cycles Convg = 0.6457D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10972735D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37666724 words. Actual scratch disk usage= 37199064 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 = 0.1975972269D-01 E2= -0.7105735811D-01 alpha-beta T2 = 0.1174764271D+00 E2= -0.4573651809D+00 beta-beta T2 = 0.1975972269D-01 E2= -0.7105735811D-01 ANorm= 0.1075637426D+01 E2 = -0.5994798971D+00 EUMP2 = -0.57526205874706D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414454 0.003037860 0.003813760 2 8 0.000488861 -0.002540665 -0.001348764 3 1 0.000131569 -0.000944309 -0.000201646 4 1 -0.000221642 -0.000400419 -0.000164929 5 1 -0.000493635 -0.000559104 -0.001452967 6 17 -0.000191991 0.000588626 -0.000071487 7 1 -0.000127616 0.000818011 -0.000573967 ------------------------------------------------------------------- Cartesian Forces: Max 0.003813760 RMS 0.001340137 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.001923( 1) 3 H 1 0.000198( 2) 2 0.000285( 8) 4 H 1 0.000486( 3) 2 -0.000041( 9) 3 -0.000042( 14) 0 5 H 1 0.000183( 4) 2 0.003031( 10) 3 -0.001386( 15) 0 X 1 0.000000( 5) 2 0.000484( 11) 3 -0.000092( 16) 0 6 Cl 1 -0.000575( 6) 6 -0.000169( 12) 2 -0.001517( 17) 0 7 H 2 -0.000932( 7) 1 -0.000646( 13) 3 0.000296( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003030769 RMS 0.001040042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 49 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 35 36 37 38 39 42 44 43 45 47 46 48 49 Trust test= 1.45D+00 RLast= 1.83D-01 DXMaxT set to 1.78D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.06790 hoc 0.00807 0.22120 hcoh1 -0.01067 0.00600 0.22518 hcoh2 0.01483 0.00804 -0.13436 0.25864 clcxo 0.00930 0.04434 0.00913 -0.00762 0.12216 hoch -0.06057 0.00024 0.00878 -0.00737 0.00429 ch1 0.00176 -0.00161 0.00069 -0.00789 0.00904 ch2 -0.00674 0.00296 0.00532 -0.00278 0.01313 ch3 -0.00148 0.00272 -0.00774 -0.00938 0.00139 ho 0.03139 0.02015 0.00518 0.01709 0.05143 hco1 -0.00040 -0.00568 -0.05890 0.05986 0.02444 hco2 -0.00549 -0.00310 -0.01703 -0.06872 0.00567 hco3 -0.02063 0.00039 0.04120 -0.04774 0.02593 CO 0.01579 0.06163 0.00977 0.04722 -0.02082 CCl 0.00322 -0.00407 -0.00101 -0.00173 0.02220 hoch ch1 ch2 ch3 ho hoch 0.05971 ch1 0.00312 0.35491 ch2 0.00346 0.00564 0.35618 ch3 0.00252 0.00057 0.00106 0.35164 ho -0.02302 -0.00285 -0.00367 0.00087 0.56220 hco1 0.00281 -0.01037 -0.00963 -0.00654 -0.01267 hco2 -0.00351 -0.01427 -0.01147 -0.01135 0.00063 hco3 0.02795 0.00718 0.01095 -0.00143 -0.01688 CO -0.01445 -0.00825 -0.01013 0.00611 0.02797 CCl -0.00011 -0.00144 -0.00061 -0.00055 -0.00096 hco1 hco2 hco3 CO CCl hco1 0.34544 hco2 0.02228 0.35420 hco3 0.07367 0.04721 0.44229 CO 0.02976 0.06138 -0.04693 0.45099 CCl -0.00003 -0.00131 -0.00059 0.00170 0.01313 Eigenvalues --- 0.00197 0.08132 0.09270 0.11666 0.21921 Eigenvalues --- 0.22946 0.31165 0.35010 0.35210 0.36629 Eigenvalues --- 0.43742 0.49823 0.51892 0.596591000.00000 RFO step: Lambda=-7.38906830D-05. Quartic linear search produced a step of 0.31753. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.86673 -0.00017 0.03784 0.02025 0.05809 1.92482 hoc 1.83034 -0.00065 0.00039 0.00074 0.00113 1.83147 hcoh1 2.12389 -0.00004 0.00103 -0.00566 -0.00463 2.11926 hcoh2 -2.06726 -0.00139 -0.00038 -0.00843 -0.00881 -2.07607 clcxo 1.03358 -0.00152 -0.00414 -0.01963 -0.02377 1.00981 hoch -1.21611 0.00030 0.04363 0.01702 0.06065 -1.15546 ch1 2.07574 0.00020 -0.00017 0.00012 -0.00005 2.07569 ch2 2.07013 0.00049 0.00059 0.00190 0.00249 2.07262 ch3 2.07007 0.00018 -0.00004 0.00022 0.00018 2.07025 ho 1.86379 -0.00093 0.00039 0.00005 0.00045 1.86424 hco1 1.95766 0.00028 0.00114 0.00089 0.00203 1.95969 hco2 1.95740 -0.00004 0.00155 -0.00183 -0.00028 1.95712 hco3 1.86959 0.00303 -0.00157 0.00739 0.00582 1.87541 CO 2.66451 -0.00192 -0.00117 -0.00282 -0.00400 2.66051 CCl 6.61404 -0.00057 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.003031 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.060652 0.001800 NO RMS Displacement 0.022773 0.001200 NO Predicted change in Energy=-4.077722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.407883( 1) 3 3 H 1 1.098409( 2) 2 112.282( 8) 4 4 H 1 1.096782( 3) 2 112.135( 9) 3 121.425( 14) 0 5 5 H 1 1.095532( 4) 2 107.453( 10) 3 -118.950( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 110.284( 12) 2 57.858( 17) 0 8 7 H 2 0.986513( 7) 1 104.935( 13) 3 -66.203( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.407883 3 1 1.016389 0.000000 -0.416479 4 1 -0.529694 -0.866933 -0.413256 5 1 -0.505878 0.914501 -0.328579 6 -1 -1.000000 0.000000 0.000000 7 17 1.213368 -2.779770 1.746601 8 1 0.384608 -0.872147 1.662137 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407883 0.000000 3 H 1.098409 2.088383 0.000000 4 H 1.096782 2.085353 1.772557 0.000000 5 H 1.095532 2.026704 1.778015 1.783605 0.000000 6 X 1.000000 1.726886 2.058951 1.069365 1.090153 7 Cl 3.500000 3.051904 3.527724 3.370785 4.572726 8 H 1.916054 0.986513 2.341032 2.267870 2.819225 6 7 8 6 X 0.000000 7 Cl 3.959386 0.000000 8 H 2.332484 2.081587 0.000000 Interatomic angles: O2-C1-H3=112.282 O2-C1-H4=112.135 H3-C1-H4=107.6995 O2-C1-H5=107.4532 H3-C1-H5=108.2741 H4-C1-H5=108.8928 O2-C1-X6= 90. H3-C1-X6=157.718 H4-C1-X6= 61.1215 H5-C1-X6= 62.4989 O2-C1-Cl7= 60.0642 H3-C1-Cl7= 82.4394 H4-C1-Cl7= 74.1976 H5-C1-Cl7=166.5899 X6-C1-Cl7=110.2842 C1-O2-H8=104.9354 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.839130 -0.517342 -0.000893 2 8 1.297947 0.782372 0.000430 3 1 1.623984 -1.059014 0.930131 4 1 1.459998 -1.122009 -0.833700 5 1 2.925988 -0.420616 -0.098738 6 17 -1.632270 -0.070822 0.000011 7 1 0.320269 0.650691 0.004027 ---------------------------------------------------------- Rotational constants (GHZ): 28.7580750 2.8872630 2.6676630 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.8707026257 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.637D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.662504634 A.U. after 10 cycles Convg = 0.2921D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10634296D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37666724 words. Actual scratch disk usage= 37199078 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 = 0.1976672393D-01 E2= -0.7109563799D-01 alpha-beta T2 = 0.1174628751D+00 E2= -0.4574199478D+00 beta-beta T2 = 0.1976672393D-01 E2= -0.7109563799D-01 ANorm= 0.1075637636D+01 E2 = -0.5996112237D+00 EUMP2 = -0.57526211585765D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050705 0.001553696 0.002322406 2 8 0.000254536 -0.001272182 -0.000885464 3 1 0.000125635 -0.000514153 -0.000003589 4 1 -0.000062614 -0.000170994 -0.000131519 5 1 -0.000208022 -0.000321506 -0.000921504 6 17 -0.000111574 0.000143182 -0.000112036 7 1 0.000052743 0.000581957 -0.000268294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002322406 RMS 0.000757903 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.001154( 1) 3 H 1 0.000118( 2) 2 -0.000092( 8) 4 H 1 0.000215( 3) 2 0.000113( 9) 3 -0.000069( 14) 0 5 H 1 0.000104( 4) 2 0.001932( 10) 3 -0.000667( 15) 0 X 1 0.000000( 5) 2 0.000111( 11) 3 0.000258( 16) 0 6 Cl 1 -0.000208( 6) 6 -0.000278( 12) 2 0.000116( 17) 0 7 H 2 -0.000563( 7) 1 -0.000238( 13) 3 0.000510( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001932081 RMS 0.000598695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 50 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 35 36 37 38 39 44 43 45 47 46 48 49 50 Trust test= 1.40D+00 RLast= 8.82D-02 DXMaxT set to 2.52D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.06950 hoc 0.00916 0.22248 hcoh1 -0.01037 0.00596 0.22582 hcoh2 0.01647 0.00829 -0.13425 0.25683 clcxo 0.00631 0.04041 0.00826 -0.01285 0.12359 hoch -0.06009 0.00073 0.00919 -0.00411 0.00666 ch1 0.00165 -0.00154 0.00095 -0.00723 0.00987 ch2 -0.00695 0.00280 0.00537 -0.00213 0.01502 ch3 -0.00174 0.00260 -0.00763 -0.00912 0.00218 ho 0.03351 0.02129 0.00534 0.01705 0.04664 hco1 0.00152 -0.00513 -0.05890 0.06094 0.02445 hco2 -0.00562 -0.00318 -0.01708 -0.06876 0.00609 hco3 -0.02456 -0.00283 0.03989 -0.04652 0.04294 CO 0.01773 0.06271 0.00898 0.04403 -0.03061 CCl 0.00304 -0.00401 -0.00092 -0.00165 0.02191 hoch ch1 ch2 ch3 ho hoch 0.05558 ch1 0.00251 0.35481 ch2 0.00227 0.00546 0.35593 ch3 0.00205 0.00054 0.00097 0.35164 ho -0.02060 -0.00270 -0.00355 0.00087 0.56285 hco1 0.00252 -0.01069 -0.01008 -0.00675 -0.01203 hco2 -0.00437 -0.01425 -0.01155 -0.01138 0.00078 hco3 0.01781 0.00611 0.00972 -0.00187 -0.01791 CO -0.00861 -0.00750 -0.00901 0.00637 0.02787 CCl -0.00027 -0.00143 -0.00059 -0.00054 -0.00094 hco1 hco2 hco3 CO CCl hco1 0.34482 hco2 0.02219 0.35400 hco3 0.07044 0.04609 0.43933 CO 0.03223 0.06165 -0.04197 0.44654 CCl -0.00001 -0.00127 -0.00057 0.00163 0.01313 Eigenvalues --- 0.00067 0.08355 0.09109 0.11588 0.21834 Eigenvalues --- 0.22939 0.31153 0.35010 0.35208 0.36630 Eigenvalues --- 0.43672 0.49827 0.51621 0.593591000.00000 RFO step: Lambda=-1.33729459D-04. Quartic linear search produced a step of 0.93652. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.92482 -0.00028 0.05440 0.17182 0.22622 2.15104 hoc 1.83147 -0.00024 0.00106 -0.00397 -0.00291 1.82856 hcoh1 2.11926 -0.00007 -0.00434 -0.00581 -0.01014 2.10912 hcoh2 -2.07607 -0.00067 -0.00825 -0.00837 -0.01663 -2.09270 clcxo 1.00981 0.00012 -0.02226 -0.00997 -0.03223 0.97758 hoch -1.15546 0.00051 0.05680 0.19563 0.25243 -0.90303 ch1 2.07569 0.00012 -0.00005 -0.00208 -0.00213 2.07357 ch2 2.07262 0.00021 0.00233 0.00243 0.00476 2.07737 ch3 2.07025 0.00010 0.00017 -0.00033 -0.00016 2.07010 ho 1.86424 -0.00056 0.00042 -0.00188 -0.00146 1.86278 hco1 1.95969 -0.00009 0.00190 -0.00274 -0.00084 1.95885 hco2 1.95712 0.00011 -0.00026 0.00412 0.00386 1.96098 hco3 1.87541 0.00193 0.00545 0.00341 0.00886 1.88427 CO 2.66051 -0.00115 -0.00374 -0.00286 -0.00661 2.65391 CCl 6.61404 -0.00021 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.001932 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.252431 0.001800 NO RMS Displacement 0.088125 0.001200 NO Predicted change in Energy=-4.957878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.404386( 1) 3 3 H 1 1.097284( 2) 2 112.234( 8) 4 4 H 1 1.099299( 3) 2 112.356( 9) 3 120.844( 14) 0 5 5 H 1 1.095449( 4) 2 107.961( 10) 3 -119.903( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 123.246( 12) 2 56.011( 17) 0 8 7 H 2 0.985742( 7) 1 104.769( 13) 3 -51.740( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.404386 3 1 1.015698 0.000000 -0.415197 4 1 -0.521246 -0.872885 -0.418130 5 1 -0.519503 0.903337 -0.337798 6 -1 -1.000000 0.000000 0.000000 7 17 1.918810 -2.427035 1.636359 8 1 0.590239 -0.748440 1.655668 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404386 0.000000 3 H 1.097284 2.083873 0.000000 4 H 1.099299 2.086909 1.767522 0.000000 5 H 1.095449 2.030051 1.782933 1.778038 0.000000 6 X 1.000000 1.724036 2.058016 1.079799 1.077498 7 Cl 3.500000 3.102602 3.303784 3.548264 4.575373 8 H 1.910440 0.985742 2.242690 2.356167 2.816700 6 7 8 6 X 0.000000 7 Cl 4.133717 0.000000 8 H 2.414593 2.140830 0.000000 Interatomic angles: O2-C1-H3=112.2338 O2-C1-H4=112.356 H3-C1-H4=107.1566 O2-C1-H5=107.9607 H3-C1-H5=108.8018 H4-C1-H5=108.2178 O2-C1-X6= 90. H3-C1-X6=157.7662 H4-C1-X6= 61.6952 H5-C1-X6= 61.6903 O2-C1-Cl7= 62.1258 H3-C1-Cl7= 70.6971 H4-C1-Cl7= 83.5212 H5-C1-Cl7=167.4193 X6-C1-Cl7=123.2458 C1-O2-H8=104.7686 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.825271 -0.530971 -0.001063 2 8 -1.339413 0.786694 0.001091 3 1 -1.377816 -1.137178 -0.798766 4 1 -1.630861 -1.049856 0.948368 5 1 -2.909284 -0.491047 -0.153805 6 17 1.643709 -0.066020 -0.000019 7 1 -0.358164 0.692699 0.002182 ---------------------------------------------------------- Rotational constants (GHZ): 28.1499852 2.8519191 2.6320033 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.4554276643 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.699D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.663050046 A.U. after 14 cycles Convg = 0.4041D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10922487D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37583096 words. Actual scratch disk usage= 37116356 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 = 0.1970889373D-01 E2= -0.7096134516D-01 alpha-beta T2 = 0.1172893887D+00 E2= -0.4570272408D+00 beta-beta T2 = 0.1970889373D-01 E2= -0.7096134516D-01 ANorm= 0.1075503220D+01 E2 = -0.5989499311D+00 EUMP2 = -0.57526199997735D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373830 -0.000497284 -0.002353842 2 8 0.002638695 -0.002143756 0.002325390 3 1 -0.000125161 0.000324118 0.000612019 4 1 0.000076200 0.000046072 0.000412409 5 1 0.000051953 0.000193775 -0.000039574 6 17 -0.000975646 0.001418810 0.000082499 7 1 -0.001292211 0.000658265 -0.001038901 ------------------------------------------------------------------- Cartesian Forces: Max 0.002638695 RMS 0.001190492 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.001286( 1) 3 H 1 -0.000347( 2) 2 -0.001077( 8) 4 H 1 -0.000230( 3) 2 -0.000730( 9) 3 -0.000080( 14) 0 5 H 1 0.000147( 4) 2 -0.000013( 10) 3 0.000279( 15) 0 X 1 0.000000( 5) 2 0.003316( 11) 3 -0.000670( 16) 0 6 Cl 1 -0.001480( 6) 6 -0.001298( 12) 2 -0.004766( 17) 0 7 H 2 -0.001538( 7) 1 -0.001246( 13) 3 -0.001093( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004765719 RMS 0.001612022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 51 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 36 37 38 39 44 43 45 47 46 48 49 51 50 Trust test=-2.34D+00 RLast= 3.41D-01 DXMaxT set to 1.26D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.07151 hoc 0.01044 0.22305 hcoh1 -0.01091 0.00534 0.22600 hcoh2 0.01529 0.00761 -0.13500 0.25433 clcxo 0.00966 0.03805 0.00825 -0.01484 0.12383 hoch -0.05758 0.00172 0.00955 -0.00426 0.01324 ch1 0.00207 -0.00147 0.00124 -0.00674 0.01012 ch2 -0.00655 0.00285 0.00574 -0.00143 0.01584 ch3 -0.00188 0.00251 -0.00745 -0.00891 0.00262 ho 0.03490 0.02184 0.00484 0.01636 0.04401 hco1 0.00283 -0.00452 -0.05850 0.06199 0.02376 hco2 -0.00494 -0.00337 -0.01705 -0.06907 0.00634 hco3 -0.02341 -0.00376 0.04204 -0.04284 0.05036 CO 0.01583 0.06292 0.00692 0.04079 -0.03494 CCl 0.00429 -0.00399 -0.00093 -0.00170 0.02155 hoch ch1 ch2 ch3 ho hoch 0.05838 ch1 0.00292 0.35476 ch2 0.00255 0.00538 0.35580 ch3 0.00196 0.00054 0.00096 0.35165 ho -0.01920 -0.00263 -0.00344 0.00084 0.56321 hco1 0.00339 -0.01083 -0.01032 -0.00682 -0.01155 hco2 -0.00347 -0.01416 -0.01142 -0.01133 0.00065 hco3 0.01837 0.00564 0.00903 -0.00187 -0.01819 CO -0.01054 -0.00720 -0.00853 0.00633 0.02781 CCl 0.00117 -0.00143 -0.00056 -0.00053 -0.00094 hco1 hco2 hco3 CO CCl hco1 0.34455 hco2 0.02232 0.35403 hco3 0.06859 0.04673 0.43712 CO 0.03349 0.06098 -0.03996 0.44509 CCl 0.00001 -0.00122 -0.00051 0.00155 0.01313 Eigenvalues --- 0.00401 0.08262 0.09165 0.11583 0.21800 Eigenvalues --- 0.22950 0.31144 0.35010 0.35209 0.36630 Eigenvalues --- 0.43635 0.49825 0.51495 0.592211000.00000 RFO step: Lambda=-2.79814683D-05. Quartic linear search produced a step of -0.70175. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.15104 -0.00130 -0.15875 0.00454 -0.15421 1.99683 hoc 1.82856 -0.00125 0.00204 0.00033 0.00237 1.83093 hcoh1 2.10912 -0.00008 0.00712 -0.00310 0.00402 2.11314 hcoh2 -2.09270 0.00028 0.01167 -0.00325 0.00841 -2.08429 clcxo 0.97758 -0.00477 0.02262 -0.01464 0.00798 0.98556 hoch -0.90303 -0.00109 -0.17714 0.00888 -0.16826 -1.07129 ch1 2.07357 -0.00035 0.00149 0.00002 0.00152 2.07508 ch2 2.07737 -0.00023 -0.00334 0.00073 -0.00261 2.07477 ch3 2.07010 0.00015 0.00011 0.00026 0.00037 2.07046 ho 1.86278 -0.00154 0.00102 -0.00005 0.00097 1.86376 hco1 1.95885 -0.00108 0.00059 -0.00092 -0.00033 1.95852 hco2 1.96098 -0.00073 -0.00271 -0.00111 -0.00381 1.95717 hco3 1.88427 -0.00001 -0.00622 0.00479 -0.00143 1.88284 CO 2.65391 0.00129 0.00464 -0.00110 0.00354 2.65744 CCl 6.61404 -0.00148 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.004766 0.000450 NO RMS Force 0.001539 0.000300 NO Maximum Displacement 0.168261 0.001800 NO RMS Displacement 0.059042 0.001200 NO Predicted change in Energy=-2.781869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.406258( 1) 3 3 H 1 1.098086( 2) 2 112.215( 8) 4 4 H 1 1.097920( 3) 2 112.138( 9) 3 121.074( 14) 0 5 5 H 1 1.095642( 4) 2 107.879( 10) 3 -119.421( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 114.410( 12) 2 56.468( 17) 0 8 7 H 2 0.986258( 7) 1 104.905( 13) 3 -61.380( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.406258 3 1 1.016577 0.000000 -0.415166 4 1 -0.524908 -0.871049 -0.413730 5 1 -0.512211 0.908256 -0.336367 6 -1 -1.000000 0.000000 0.000000 7 17 1.446420 -2.656740 1.760569 8 1 0.456515 -0.836628 1.659933 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406258 0.000000 3 H 1.098086 2.085908 0.000000 4 H 1.097920 2.084853 1.770566 0.000000 5 H 1.095642 2.030771 1.779981 1.781032 0.000000 6 X 1.000000 1.725561 2.058870 1.074994 1.084440 7 Cl 3.500000 3.045642 3.460759 3.435462 4.576305 8 H 1.914088 0.986258 2.306437 2.294440 2.822812 6 7 8 6 X 0.000000 7 Cl 4.017815 0.000000 8 H 2.361517 2.074330 0.000000 Interatomic angles: O2-C1-H3=112.2149 O2-C1-H4=112.1375 H3-C1-H4=107.4656 O2-C1-H5=107.8788 H3-C1-H5=108.4649 H4-C1-H5=108.571 O2-C1-X6= 90. H3-C1-X6=157.7851 H4-C1-X6= 61.4391 H5-C1-X6= 62.128 O2-C1-Cl7= 59.8 H3-C1-Cl7= 78.9068 H4-C1-Cl7= 77.5794 H5-C1-Cl7=167.6542 X6-C1-Cl7=114.41 C1-O2-H8=104.9046 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.841091 -0.513827 -0.000124 2 8 1.293055 0.781248 0.000073 3 1 1.555245 -1.085732 0.892629 4 1 1.528925 -1.095041 -0.877717 5 1 2.932360 -0.417278 -0.015697 6 17 -1.630823 -0.071318 -0.000002 7 1 0.316473 0.643442 0.000971 ---------------------------------------------------------- Rotational constants (GHZ): 28.9012028 2.8915786 2.6725034 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.9526845328 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.626D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.662504981 A.U. after 14 cycles Convg = 0.4235D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10326418D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37662069 words. Actual scratch disk usage= 37194480 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 = 0.1976560946D-01 E2= -0.7110958258D-01 alpha-beta T2 = 0.1174314912D+00 E2= -0.4574163978D+00 beta-beta T2 = 0.1976560946D-01 E2= -0.7110958258D-01 ANorm= 0.1075622011D+01 E2 = -0.5996355630D+00 EUMP2 = -0.57526214054366D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104880 0.000155370 0.000932744 2 8 0.000044819 -0.000040470 -0.000504064 3 1 0.000098691 -0.000090476 -0.000027452 4 1 -0.000000727 -0.000026075 -0.000112583 5 1 -0.000007711 -0.000107950 -0.000219588 6 17 -0.000001522 -0.000005432 -0.000138860 7 1 -0.000028670 0.000115033 0.000069803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932744 RMS 0.000248144 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000434( 1) 3 H 1 0.000102( 2) 2 -0.000025( 8) 4 H 1 0.000063( 3) 2 0.000199( 9) 3 -0.000025( 14) 0 5 H 1 -0.000018( 4) 2 0.000490( 10) 3 -0.000118( 15) 0 X 1 0.000000( 5) 2 -0.000374( 11) 3 0.000022( 16) 0 6 Cl 1 -0.000066( 6) 6 0.000188( 12) 2 0.000715( 17) 0 7 H 2 -0.000093( 7) 1 0.000181( 13) 3 0.000054( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000715219 RMS 0.000261857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 52 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 44 43 45 47 46 48 49 51 50 52 Trust test= 8.87D-01 RLast= 1.14D-01 DXMaxT set to 1.78D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.07098 hoc 0.01090 0.22299 hcoh1 -0.01113 0.00487 0.22584 hcoh2 0.01523 0.00707 -0.13565 0.25298 clcxo 0.01127 0.03774 0.00841 -0.01513 0.12497 hoch -0.05852 0.00206 0.01005 -0.00368 0.01521 ch1 0.00202 -0.00149 0.00137 -0.00658 0.01034 ch2 -0.00664 0.00289 0.00596 -0.00111 0.01606 ch3 -0.00199 0.00248 -0.00738 -0.00885 0.00272 ho 0.03595 0.02204 0.00473 0.01614 0.04250 hco1 0.00328 -0.00421 -0.05800 0.06260 0.02274 hco2 -0.00506 -0.00357 -0.01710 -0.06928 0.00686 hco3 -0.02479 -0.00385 0.04337 -0.04096 0.05327 CO 0.01643 0.06297 0.00582 0.03940 -0.03660 CCl 0.00457 -0.00404 -0.00098 -0.00176 0.02182 hoch ch1 ch2 ch3 ho hoch 0.05809 ch1 0.00289 0.35475 ch2 0.00250 0.00536 0.35575 ch3 0.00195 0.00054 0.00096 0.35166 ho -0.01773 -0.00259 -0.00333 0.00087 0.56329 hco1 0.00432 -0.01083 -0.01033 -0.00677 -0.01143 hco2 -0.00343 -0.01413 -0.01136 -0.01132 0.00065 hco3 0.01691 0.00552 0.00873 -0.00187 -0.01788 CO -0.01033 -0.00714 -0.00838 0.00628 0.02758 CCl 0.00137 -0.00144 -0.00056 -0.00054 -0.00096 hco1 hco2 hco3 CO CCl hco1 0.34447 hco2 0.02253 0.35401 hco3 0.06843 0.04710 0.43546 CO 0.03351 0.06065 -0.03917 0.44485 CCl 0.00000 -0.00124 -0.00051 0.00157 0.01313 Eigenvalues --- 0.00173 0.08149 0.09275 0.11637 0.21811 Eigenvalues --- 0.22927 0.31139 0.35010 0.35208 0.36630 Eigenvalues --- 0.43629 0.49824 0.51455 0.591411000.00000 RFO step: Lambda=-8.10894067D-06. Quartic linear search produced a step of 0.23234. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.99683 0.00019 0.01673 0.01825 0.03498 2.03181 hoc 1.83093 0.00018 -0.00012 -0.00007 -0.00020 1.83073 hcoh1 2.11314 -0.00002 -0.00142 -0.00021 -0.00163 2.11151 hcoh2 -2.08429 -0.00012 -0.00191 -0.00008 -0.00198 -2.08627 clcxo 0.98556 0.00072 -0.00563 0.00322 -0.00242 0.98314 hoch -1.07129 0.00005 0.01956 0.01656 0.03612 -1.03517 ch1 2.07508 0.00010 -0.00014 -0.00006 -0.00020 2.07488 ch2 2.07477 0.00006 0.00050 0.00015 0.00065 2.07542 ch3 2.07046 -0.00002 0.00005 -0.00012 -0.00007 2.07039 ho 1.86376 -0.00009 -0.00011 -0.00083 -0.00094 1.86282 hco1 1.95852 -0.00002 -0.00027 -0.00074 -0.00101 1.95751 hco2 1.95717 0.00020 0.00001 0.00107 0.00108 1.95824 hco3 1.88284 0.00049 0.00173 0.00028 0.00201 1.88485 CO 2.65744 -0.00043 -0.00071 -0.00062 -0.00133 2.65611 CCl 6.61404 -0.00007 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.036119 0.001800 NO RMS Displacement 0.013038 0.001200 NO Predicted change in Energy=-5.068846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.405554( 1) 3 3 H 1 1.097978( 2) 2 112.157( 8) 4 4 H 1 1.098262( 3) 2 112.199( 9) 3 120.980( 14) 0 5 5 H 1 1.095605( 4) 2 107.994( 10) 3 -119.535( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 116.414( 12) 2 56.330( 17) 0 8 7 H 2 0.985761( 7) 1 104.893( 13) 3 -59.311( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.405554 3 1 1.016895 0.000000 -0.414101 4 1 -0.523421 -0.871794 -0.414953 5 1 -0.513662 0.906618 -0.338448 6 -1 -1.000000 0.000000 0.000000 7 17 1.556986 -2.608761 1.737861 8 1 0.486210 -0.819228 1.658912 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405554 0.000000 3 H 1.097978 2.084519 0.000000 4 H 1.098262 2.085244 1.769915 0.000000 5 H 1.095605 2.031588 1.780529 1.780083 0.000000 6 X 1.000000 1.724988 2.058967 1.076726 1.083064 7 Cl 3.500000 3.056185 3.424656 3.461179 4.577830 8 H 1.912989 0.985761 2.291319 2.307171 2.822718 6 7 8 6 X 0.000000 7 Cl 4.045241 0.000000 8 H 2.373172 2.086917 0.000000 Interatomic angles: O2-C1-H3=112.1572 O2-C1-H4=112.1992 H3-C1-H4=107.3915 O2-C1-H5=107.9938 H3-C1-H5=108.5244 H4-C1-H5=108.4639 O2-C1-X6= 90. H3-C1-X6=157.8428 H4-C1-X6= 61.5371 H5-C1-X6= 62.0411 O2-C1-Cl7= 60.2292 H3-C1-Cl7= 77.0127 H4-C1-Cl7= 78.9278 H5-C1-Cl7=168.1639 X6-C1-Cl7=116.4139 C1-O2-H8=104.8932 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.838218 -0.516793 -0.000090 2 8 -1.301630 0.782305 -0.000028 3 1 -1.514619 -1.098447 -0.873313 4 1 -1.552668 -1.083739 0.896132 5 1 -2.930275 -0.431904 -0.023653 6 17 1.633196 -0.070376 -0.000043 7 1 -0.324417 0.652791 0.002318 ---------------------------------------------------------- Rotational constants (GHZ): 28.7628234 2.8842804 2.6650532 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.8644980610 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.639D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.662676465 A.U. after 13 cycles Convg = 0.9402D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10697262D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37666724 words. Actual scratch disk usage= 37199078 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 = 0.1975058323D-01 E2= -0.7107583068D-01 alpha-beta T2 = 0.1173829892D+00 E2= -0.4573139692D+00 beta-beta T2 = 0.1975058323D-01 E2= -0.7107583068D-01 ANorm= 0.1075585494D+01 E2 = -0.5994656305D+00 EUMP2 = -0.57526214209522D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089653 -0.000172834 0.000040910 2 8 0.000096224 -0.000130621 0.000150471 3 1 -0.000007783 -0.000002716 0.000007918 4 1 0.000021195 -0.000008034 -0.000002552 5 1 -0.000002235 -0.000003676 0.000010966 6 17 -0.000192300 0.000305534 -0.000106859 7 1 -0.000004754 0.000012346 -0.000100854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305534 RMS 0.000107223 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000050( 1) 3 H 1 -0.000010( 2) 2 -0.000009( 8) 4 H 1 -0.000003( 3) 2 0.000008( 9) 3 -0.000043( 14) 0 5 H 1 -0.000005( 4) 2 -0.000020( 10) 3 -0.000007( 15) 0 X 1 0.000000( 5) 2 0.000317( 11) 3 0.000049( 16) 0 6 Cl 1 -0.000366( 6) 6 -0.000217( 12) 2 -0.000477( 17) 0 7 H 2 -0.000039( 7) 1 -0.000175( 13) 3 0.000004( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000476601 RMS 0.000174569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 53 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 38 44 43 45 47 46 48 49 51 50 52 53 Trust test= 3.06D-01 RLast= 5.05D-02 DXMaxT set to 1.78D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.07406 hoc 0.01235 0.22285 hcoh1 -0.01125 0.00437 0.22579 hcoh2 0.01486 0.00647 -0.13604 0.25217 clcxo 0.01482 0.03732 0.00776 -0.01606 0.12593 hoch -0.05733 0.00334 0.01057 -0.00347 0.01916 ch1 0.00207 -0.00152 0.00143 -0.00650 0.01043 ch2 -0.00661 0.00294 0.00611 -0.00091 0.01625 ch3 -0.00201 0.00245 -0.00729 -0.00877 0.00265 ho 0.03661 0.02189 0.00401 0.01538 0.04243 hco1 0.00358 -0.00422 -0.05819 0.06247 0.02290 hco2 -0.00524 -0.00373 -0.01706 -0.06937 0.00705 hco3 -0.02509 -0.00358 0.04498 -0.03905 0.05407 CO 0.01625 0.06298 0.00500 0.03846 -0.03738 CCl 0.00582 -0.00410 -0.00117 -0.00198 0.02189 hoch ch1 ch2 ch3 ho hoch 0.05784 ch1 0.00297 0.35473 ch2 0.00252 0.00535 0.35572 ch3 0.00203 0.00054 0.00096 0.35167 ho -0.01746 -0.00262 -0.00330 0.00081 0.56324 hco1 0.00438 -0.01086 -0.01035 -0.00680 -0.01142 hco2 -0.00348 -0.01412 -0.01133 -0.01129 0.00041 hco3 0.01728 0.00548 0.00855 -0.00178 -0.01767 CO -0.01085 -0.00709 -0.00829 0.00623 0.02767 CCl 0.00258 -0.00146 -0.00054 -0.00056 -0.00098 hco1 hco2 hco3 CO CCl hco1 0.34441 hco2 0.02248 0.35400 hco3 0.06828 0.04758 0.43441 CO 0.03372 0.06041 -0.03889 0.44472 CCl 0.00000 -0.00126 -0.00048 0.00158 0.01313 Eigenvalues --- 0.00205 0.08075 0.09478 0.11663 0.21853 Eigenvalues --- 0.22925 0.31138 0.35010 0.35208 0.36630 Eigenvalues --- 0.43626 0.49823 0.51423 0.590991000.00000 RFO step: Lambda=-1.88915924D-07. Quartic linear search produced a step of -0.39231. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.03181 -0.00022 -0.01372 -0.00047 -0.01419 2.01762 hoc 1.83073 -0.00018 0.00008 0.00002 0.00009 1.83082 hcoh1 2.11151 -0.00004 0.00064 -0.00040 0.00023 2.11174 hcoh2 -2.08627 -0.00001 0.00078 -0.00023 0.00055 -2.08572 clcxo 0.98314 -0.00048 0.00095 -0.00028 0.00067 0.98381 hoch -1.03517 0.00000 -0.01417 -0.00001 -0.01418 -1.04935 ch1 2.07488 -0.00001 0.00008 0.00009 0.00017 2.07505 ch2 2.07542 0.00000 -0.00025 0.00006 -0.00019 2.07522 ch3 2.07039 -0.00001 0.00003 -0.00003 -0.00001 2.07039 ho 1.86282 -0.00004 0.00037 -0.00002 0.00035 1.86317 hco1 1.95751 -0.00001 0.00040 -0.00011 0.00028 1.95780 hco2 1.95824 0.00001 -0.00042 0.00017 -0.00025 1.95799 hco3 1.88485 -0.00002 -0.00079 0.00042 -0.00037 1.88448 CO 2.65611 0.00005 0.00052 -0.00027 0.00025 2.65636 CCl 6.61404 -0.00037 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.014190 0.001800 NO RMS Displacement 0.005188 0.001200 NO Predicted change in Energy=-1.260960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.405685( 1) 3 3 H 1 1.098070( 2) 2 112.173( 8) 4 4 H 1 1.098160( 3) 2 112.185( 9) 3 120.994( 14) 0 5 5 H 1 1.095601( 4) 2 107.973( 10) 3 -119.503( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 115.601( 12) 2 56.368( 17) 0 8 7 H 2 0.985945( 7) 1 104.899( 13) 3 -60.123( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.405685 3 1 1.016863 0.000000 -0.414424 4 1 -0.523630 -0.871679 -0.414660 5 1 -0.513222 0.907007 -0.338059 6 -1 -1.000000 0.000000 0.000000 7 17 1.512351 -2.628048 1.748187 8 1 0.474623 -0.826172 1.659179 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405685 0.000000 3 H 1.098070 2.084900 0.000000 4 H 1.098160 2.085107 1.770012 0.000000 5 H 1.095601 2.031429 1.780352 1.780365 0.000000 6 X 1.000000 1.725095 2.059001 1.076427 1.083466 7 Cl 3.500000 3.051417 3.439336 3.450791 4.577334 8 H 1.913297 0.985945 2.297045 2.302041 2.822890 6 7 8 6 X 0.000000 7 Cl 4.034192 0.000000 8 H 2.368533 2.081240 0.000000 Interatomic angles: O2-C1-H3=112.1734 O2-C1-H4=112.1848 H3-C1-H4=107.4007 O2-C1-H5=107.9725 H3-C1-H5=108.5022 H4-C1-H5=108.4968 O2-C1-X6= 90. H3-C1-X6=157.8266 H4-C1-X6= 61.5217 H5-C1-X6= 62.067 O2-C1-Cl7= 60.0343 H3-C1-Cl7= 77.7819 H4-C1-Cl7= 78.3826 H5-C1-Cl7=168.0008 X6-C1-Cl7=115.6009 C1-O2-H8=104.8985 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.839534 -0.515312 -0.000012 2 8 -1.297768 0.781777 -0.000002 3 1 -1.531256 -1.093187 -0.881365 4 1 -1.543197 -1.088468 0.888601 5 1 -2.931431 -0.425613 -0.007574 6 17 1.632124 -0.070797 -0.000016 7 1 -0.320877 0.648469 0.000697 ---------------------------------------------------------- Rotational constants (GHZ): 28.8305078 2.8875725 2.6684497 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.9069779696 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.633D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.662607602 A.U. after 8 cycles Convg = 0.8395D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10540580D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37662069 words. Actual scratch disk usage= 37194480 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 = 0.1975653804D-01 E2= -0.7109064337D-01 alpha-beta T2 = 0.1173995839D+00 E2= -0.4573545469D+00 beta-beta T2 = 0.1975653804D-01 E2= -0.7109064337D-01 ANorm= 0.1075598745D+01 E2 = -0.5995358337D+00 EUMP2 = -0.57526214343577D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074730 -0.000112675 0.000279313 2 8 0.000029976 -0.000036941 -0.000062469 3 1 0.000015411 -0.000012885 -0.000012022 4 1 0.000000447 -0.000010445 -0.000022559 5 1 -0.000004838 -0.000021507 -0.000050636 6 17 -0.000102664 0.000173568 -0.000122436 7 1 -0.000013063 0.000020885 -0.000009191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279313 RMS 0.000088109 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000072( 1) 3 H 1 0.000019( 2) 2 0.000011( 8) 4 H 1 0.000017( 3) 2 0.000037( 9) 3 -0.000011( 14) 0 5 H 1 0.000000( 4) 2 0.000110( 10) 3 -0.000029( 15) 0 X 1 0.000000( 5) 2 -0.000011( 11) 3 0.000014( 16) 0 6 Cl 1 -0.000236( 6) 6 -0.000006( 12) 2 0.000035( 17) 0 7 H 2 -0.000026( 7) 1 -0.000005( 13) 3 -0.000002( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000235843 RMS 0.000065911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 54 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 44 43 45 47 46 48 49 51 50 52 53 54 Trust test= 1.06D+00 RLast= 2.01D-02 DXMaxT set to 1.78D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.07501 hoc 0.01280 0.22250 hcoh1 -0.01146 0.00402 0.22585 hcoh2 0.01444 0.00620 -0.13616 0.25180 clcxo 0.01716 0.03768 0.00775 -0.01601 0.13180 hoch -0.05732 0.00363 0.01075 -0.00359 0.02022 ch1 0.00225 -0.00160 0.00149 -0.00643 0.01050 ch2 -0.00645 0.00292 0.00620 -0.00079 0.01623 ch3 -0.00201 0.00244 -0.00725 -0.00872 0.00257 ho 0.03659 0.02162 0.00357 0.01500 0.04277 hco1 0.00372 -0.00448 -0.05840 0.06231 0.02274 hco2 -0.00500 -0.00386 -0.01695 -0.06936 0.00731 hco3 -0.02410 -0.00330 0.04595 -0.03797 0.05402 CO 0.01560 0.06316 0.00446 0.03784 -0.03770 CCl 0.00634 -0.00424 -0.00128 -0.00202 0.02273 hoch ch1 ch2 ch3 ho hoch 0.05757 ch1 0.00316 0.35470 ch2 0.00268 0.00533 0.35570 ch3 0.00208 0.00055 0.00096 0.35168 ho -0.01764 -0.00268 -0.00330 0.00080 0.56305 hco1 0.00454 -0.01091 -0.01036 -0.00681 -0.01163 hco2 -0.00318 -0.01412 -0.01131 -0.01127 0.00025 hco3 0.01836 0.00544 0.00842 -0.00177 -0.01735 CO -0.01163 -0.00702 -0.00821 0.00620 0.02780 CCl 0.00289 -0.00150 -0.00057 -0.00057 -0.00107 hco1 hco2 hco3 CO CCl hco1 0.34425 hco2 0.02243 0.35402 hco3 0.06850 0.04780 0.43318 CO 0.03383 0.06028 -0.03855 0.44451 CCl -0.00015 -0.00129 -0.00045 0.00170 0.01313 Eigenvalues --- 0.00174 0.08060 0.09931 0.11707 0.21939 Eigenvalues --- 0.22904 0.31133 0.35010 0.35207 0.36631 Eigenvalues --- 0.43623 0.49821 0.51377 0.590451000.00000 RFO step: Lambda=-7.05524283D-08. Quartic linear search produced a step of 0.01263. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.01762 -0.00001 -0.00018 -0.00203 -0.00220 2.01541 hoc 1.83082 0.00000 0.00000 0.00002 0.00003 1.83085 hcoh1 2.11174 -0.00001 0.00000 -0.00007 -0.00007 2.11167 hcoh2 -2.08572 -0.00003 0.00001 0.00003 0.00004 -2.08568 clcxo 0.98381 0.00003 0.00001 0.00088 0.00089 0.98470 hoch -1.04935 0.00000 -0.00018 -0.00242 -0.00260 -1.05195 ch1 2.07505 0.00002 0.00000 0.00006 0.00006 2.07511 ch2 2.07522 0.00002 0.00000 -0.00002 -0.00002 2.07520 ch3 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 ho 1.86317 -0.00003 0.00000 -0.00005 -0.00005 1.86312 hco1 1.95780 0.00001 0.00000 -0.00001 -0.00001 1.95779 hco2 1.95799 0.00004 0.00000 0.00004 0.00003 1.95803 hco3 1.88448 0.00011 0.00000 0.00014 0.00013 1.88461 CO 2.65636 -0.00007 0.00000 -0.00008 -0.00007 2.65629 CCl 6.61404 -0.00024 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002597 0.001800 NO RMS Displacement 0.000911 0.001200 YES Predicted change in Energy=-3.548578D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.405647( 1) 3 3 H 1 1.098103( 2) 2 112.173( 8) 4 4 H 1 1.098150( 3) 2 112.187( 9) 3 120.990( 14) 0 5 5 H 1 1.095601( 4) 2 107.980( 10) 3 -119.501( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 115.475( 12) 2 56.419( 17) 0 8 7 H 2 0.985920( 7) 1 104.900( 13) 3 -60.272( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.405647 3 1 1.016897 0.000000 -0.414429 4 1 -0.523557 -0.871697 -0.414689 5 1 -0.513167 0.906986 -0.338197 6 -1 -1.000000 0.000000 0.000000 7 17 1.505389 -2.632377 1.747683 8 1 0.472461 -0.827375 1.659159 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405647 0.000000 3 H 1.098103 2.084887 0.000000 4 H 1.098150 2.085088 1.769987 0.000000 5 H 1.095601 2.031491 1.780317 1.780357 0.000000 6 X 1.000000 1.725063 2.059035 1.076485 1.083516 7 Cl 3.500000 3.051654 3.441331 3.448546 4.577396 8 H 1.913264 0.985920 2.297983 2.301057 2.822925 6 7 8 6 X 0.000000 7 Cl 4.032465 0.000000 8 H 2.367594 2.081540 0.000000 Interatomic angles: O2-C1-H3=112.173 O2-C1-H4=112.1866 H3-C1-H4=107.3968 O2-C1-H5=107.9801 H3-C1-H5=108.4967 H4-C1-H5=108.4969 O2-C1-X6= 90. H3-C1-X6=157.827 H4-C1-X6= 61.5258 H5-C1-X6= 62.0703 O2-C1-Cl7= 60.0438 H3-C1-Cl7= 77.8863 H4-C1-Cl7= 78.2647 H5-C1-Cl7=168.0215 X6-C1-Cl7=115.4746 C1-O2-H8=104.9 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.839471 -0.515359 0.000002 2 8 -1.297961 0.781795 -0.000011 3 1 -1.533272 -1.092284 -0.882738 4 1 -1.540776 -1.089417 0.887230 5 1 -2.931411 -0.426002 -0.004783 6 17 1.632178 -0.070777 -0.000013 7 1 -0.321066 0.648697 0.000589 ---------------------------------------------------------- Rotational constants (GHZ): 28.8279091 2.8874049 2.6682831 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.9052264922 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.633D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.662612787 A.U. after 7 cycles Convg = 0.4264D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10548739D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37676016 words. Actual scratch disk usage= 37208260 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 = 0.1975605997D-01 E2= -0.7108973642D-01 alpha-beta T2 = 0.1173977241D+00 E2= -0.4573512312D+00 beta-beta T2 = 0.1975605997D-01 E2= -0.7108973642D-01 ANorm= 0.1075597436D+01 E2 = -0.5995307041D+00 EUMP2 = -0.57526214349113D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100761 -0.000124837 0.000235752 2 8 0.000007424 -0.000030857 -0.000039940 3 1 0.000006388 -0.000012767 -0.000012571 4 1 -0.000001350 -0.000009152 -0.000012082 5 1 -0.000005950 -0.000016142 -0.000036045 6 17 -0.000107278 0.000180591 -0.000121328 7 1 0.000000005 0.000013165 -0.000013786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235752 RMS 0.000083184 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000054( 1) 3 H 1 0.000011( 2) 2 0.000019( 8) 4 H 1 0.000012( 3) 2 0.000017( 9) 3 -0.000007( 14) 0 5 H 1 0.000001( 4) 2 0.000078( 10) 3 -0.000026( 15) 0 X 1 0.000000( 5) 2 0.000009( 11) 3 0.000020( 16) 0 6 Cl 1 -0.000243( 6) 6 -0.000022( 12) 2 0.000007( 17) 0 7 H 2 -0.000015( 7) 1 -0.000019( 13) 3 0.000012( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000242549 RMS 0.000062877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 55 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 44 43 45 47 46 48 49 51 50 52 53 54 55 Trust test= 1.56D+00 RLast= 3.53D-03 DXMaxT set to 1.78D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.07143 hoc 0.01119 0.22216 hcoh1 -0.01240 0.00359 0.22585 hcoh2 0.01187 0.00601 -0.13638 0.25145 clcxo 0.01998 0.03884 0.00795 -0.01524 0.13678 hoch -0.05869 0.00148 0.01025 -0.00624 0.02053 ch1 0.00331 -0.00165 0.00161 -0.00627 0.01021 ch2 -0.00530 0.00286 0.00634 -0.00068 0.01582 ch3 -0.00199 0.00242 -0.00720 -0.00868 0.00249 ho 0.03532 0.02132 0.00302 0.01455 0.04362 hco1 0.00549 -0.00481 -0.05852 0.06216 0.02205 hco2 -0.00347 -0.00401 -0.01674 -0.06927 0.00690 hco3 -0.01672 -0.00306 0.04731 -0.03669 0.05143 CO 0.01056 0.06339 0.00365 0.03708 -0.03622 CCl 0.00580 -0.00439 -0.00144 -0.00206 0.02392 hoch ch1 ch2 ch3 ho hoch 0.06018 ch1 0.00428 0.35461 ch2 0.00403 0.00527 0.35568 ch3 0.00215 0.00055 0.00096 0.35168 ho -0.01922 -0.00267 -0.00327 0.00078 0.56281 hco1 0.00661 -0.01102 -0.01037 -0.00682 -0.01181 hco2 -0.00137 -0.01421 -0.01133 -0.01124 0.00016 hco3 0.02672 0.00506 0.00820 -0.00175 -0.01676 CO -0.01747 -0.00671 -0.00806 0.00618 0.02774 CCl 0.00196 -0.00153 -0.00061 -0.00059 -0.00117 hco1 hco2 hco3 CO CCl hco1 0.34407 hco2 0.02234 0.35394 hco3 0.06857 0.04769 0.43073 CO 0.03405 0.06039 -0.03736 0.44371 CCl -0.00030 -0.00133 -0.00038 0.00181 0.01313 Eigenvalues --- 0.00052 0.08019 0.10277 0.11777 0.22019 Eigenvalues --- 0.22881 0.31113 0.35009 0.35206 0.36631 Eigenvalues --- 0.43603 0.49813 0.51181 0.589271000.00000 RFO step: Lambda=-3.37330734D-08. Quartic linear search produced a step of 0.82246. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.01541 -0.00002 -0.00181 0.00078 -0.00103 2.01438 hoc 1.83085 -0.00002 0.00002 -0.00008 -0.00006 1.83079 hcoh1 2.11167 -0.00001 -0.00006 -0.00015 -0.00021 2.11146 hcoh2 -2.08568 -0.00003 0.00003 -0.00021 -0.00018 -2.08586 clcxo 0.98470 0.00001 0.00073 -0.00051 0.00022 0.98492 hoch -1.05195 0.00001 -0.00214 0.00130 -0.00084 -1.05278 ch1 2.07511 0.00001 0.00005 0.00000 0.00005 2.07516 ch2 2.07520 0.00001 -0.00002 0.00005 0.00003 2.07523 ch3 2.07039 0.00000 0.00000 0.00000 0.00000 2.07038 ho 1.86312 -0.00001 -0.00004 0.00004 0.00000 1.86312 hco1 1.95779 0.00002 -0.00001 0.00007 0.00006 1.95785 hco2 1.95803 0.00002 0.00003 -0.00003 -0.00001 1.95802 hco3 1.88461 0.00008 0.00011 0.00012 0.00023 1.88483 CO 2.65629 -0.00005 -0.00006 -0.00006 -0.00012 2.65617 CCl 6.61404 -0.00024 0.00000 0.00000 0.00000 6.61404 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001030 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-2.758313D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 115.4746 -DE/DX = 0. ! ! hoc 104.9 -DE/DX = 0. ! ! hcoh1 120.9898 -DE/DX = 0. ! ! hcoh2 -119.5009 -DE/DX = 0. ! ! clcxo 56.4191 -DE/DX = 0. ! ! hoch -60.2721 -DE/DX = 0. ! ! ch1 1.0981 -DE/DX = 0. ! ! ch2 1.0982 -DE/DX = 0. ! ! ch3 1.0956 -DE/DX = 0. ! ! ho 0.9859 -DE/DX = 0. ! ! hco1 112.173 -DE/DX = 0. ! ! hco2 112.1866 -DE/DX = 0. ! ! hco3 107.9801 -DE/DX = 0.0001 ! ! CO 1.4056 -DE/DX = -0.0001 ! ! CCl 3.5 -DE/DX = -0.0002 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.405647( 1) 3 3 H 1 1.098103( 2) 2 112.173( 8) 4 4 H 1 1.098150( 3) 2 112.187( 9) 3 120.990( 14) 0 5 5 H 1 1.095601( 4) 2 107.980( 10) 3 -119.501( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.500000( 6) 6 115.475( 12) 2 56.419( 17) 0 8 7 H 2 0.985920( 7) 1 104.900( 13) 3 -60.272( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.405647 3 1 1.016897 0.000000 -0.414429 4 1 -0.523557 -0.871697 -0.414689 5 1 -0.513167 0.906986 -0.338197 6 -1 -1.000000 0.000000 0.000000 7 17 1.505389 -2.632377 1.747683 8 1 0.472461 -0.827375 1.659159 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405647 0.000000 3 H 1.098103 2.084887 0.000000 4 H 1.098150 2.085088 1.769987 0.000000 5 H 1.095601 2.031491 1.780317 1.780357 0.000000 6 X 1.000000 1.725063 2.059035 1.076485 1.083516 7 Cl 3.500000 3.051654 3.441331 3.448546 4.577396 8 H 1.913264 0.985920 2.297983 2.301057 2.822925 6 7 8 6 X 0.000000 7 Cl 4.032465 0.000000 8 H 2.367594 2.081540 0.000000 Interatomic angles: O2-C1-H3=112.173 O2-C1-H4=112.1866 H3-C1-H4=107.3968 O2-C1-H5=107.9801 H3-C1-H5=108.4967 H4-C1-H5=108.4969 O2-C1-X6= 90. H3-C1-X6=157.827 H4-C1-X6= 61.5258 H5-C1-X6= 62.0703 O2-C1-Cl7= 60.0438 H3-C1-Cl7= 77.8863 H4-C1-Cl7= 78.2647 H5-C1-Cl7=168.0215 X6-C1-Cl7=115.4746 C1-O2-H8=104.9 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.839471 -0.515359 0.000002 2 8 -1.297961 0.781795 -0.000011 3 1 -1.533272 -1.092284 -0.882738 4 1 -1.540776 -1.089417 0.887230 5 1 -2.931411 -0.426002 -0.004783 6 17 1.632178 -0.070777 -0.000013 7 1 -0.321066 0.648697 0.000589 ---------------------------------------------------------- Rotational constants (GHZ): 28.8279091 2.8874049 2.6682831 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 90.9052264922 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.53088 -20.37764 -11.12121 -10.25627 -7.72336 Alpha occ. eigenvalues -- -7.72303 -7.72302 -1.18415 -0.77179 -0.76149 Alpha occ. eigenvalues -- -0.52359 -0.45995 -0.43202 -0.34474 -0.27893 Alpha occ. eigenvalues -- -0.18542 -0.18043 -0.18002 Alpha virt. eigenvalues -- 0.18490 0.22192 0.22201 0.25146 0.29203 Alpha virt. eigenvalues -- 0.29694 0.29713 0.36505 0.41389 0.41746 Alpha virt. eigenvalues -- 0.42124 0.45993 0.47192 0.48383 0.50356 Alpha virt. eigenvalues -- 0.58497 0.59220 0.69413 0.70155 0.83455 Alpha virt. eigenvalues -- 0.83582 0.84608 0.88584 0.94875 0.95211 Alpha virt. eigenvalues -- 0.99931 1.02315 1.21368 1.33826 1.38775 Alpha virt. eigenvalues -- 1.39751 1.42462 1.44130 1.44207 1.44240 Alpha virt. eigenvalues -- 1.45607 1.49628 1.53621 1.67082 1.81449 Alpha virt. eigenvalues -- 1.85635 1.85957 1.94191 1.95741 2.00089 Alpha virt. eigenvalues -- 2.09435 2.09843 2.26984 2.44917 2.50238 Alpha virt. eigenvalues -- 2.56414 2.64470 2.88125 2.89112 2.89610 Alpha virt. eigenvalues -- 2.94460 2.96320 2.97515 2.98045 3.02924 Alpha virt. eigenvalues -- 3.19739 3.34784 3.54333 3.64138 3.75876 Alpha virt. eigenvalues -- 3.86576 4.29270 4.32441 4.46224 4.61807 Alpha virt. eigenvalues -- 5.73028 6.11962 6.37273 10.59521 25.20337 Alpha virt. eigenvalues -- 26.93235 26.96293 27.10055 51.77596 219.43262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.739558 0.127605 0.428599 0.428248 0.419263 0.036284 2 O 0.127605 8.274387 -0.044341 -0.044481 -0.061206 -0.093337 3 H 0.428599 -0.044341 0.618972 -0.043636 -0.043511 -0.002980 4 H 0.428248 -0.044481 -0.043636 0.620140 -0.043697 -0.002928 5 H 0.419263 -0.061206 -0.043511 -0.043697 0.674893 -0.000359 6 Cl 0.036284 -0.093337 -0.002980 -0.002928 -0.000359 17.903210 7 H -0.011154 0.294598 -0.002863 -0.002834 0.003709 0.079874 7 1 C -0.011154 2 O 0.294598 3 H -0.002863 4 H -0.002834 5 H 0.003709 6 Cl 0.079874 7 H 0.327134 Total atomic charges: 1 1 C -0.168402 2 O -0.453225 3 H 0.089760 4 H 0.089189 5 H 0.050907 6 Cl -0.919765 7 H 0.311536 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.061454 2 O -0.141689 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.919765 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 450.8477 Charge= -1.0000 electrons Dipole moment (Debye): X= -5.2015 Y= -1.4221 Z= 0.0001 Tot= 5.3924 Quadrupole moment (Debye-Ang): XX= -45.4762 YY= -32.4910 ZZ= -30.7995 XY= 3.9654 XZ= 0.0010 YZ= 0.0020 Octapole moment (Debye-Ang**2): XXX= -29.2332 YYY= 1.2947 ZZZ= 0.0032 XYY= -0.6662 XXY= -2.7239 XXZ= -0.0074 XZZ= -4.1140 YZZ= 0.2855 YYZ= -0.0025 XYZ= 0.0009 Hexadecapole moment (Debye-Ang**3): XXXX= -564.2202 YYYY= -85.5949 ZZZZ= -46.0236 XXXY= 2.6167 XXXZ= 0.0312 YYYX= 1.6901 YYYZ= 0.0066 ZZZX= -0.0078 ZZZY= -0.0017 XXYY= -109.7295 XXZZ= -98.7327 YYZZ= -21.8080 XXYZ= -0.0031 YYXZ= 0.0001 ZZXY= 0.0773 N-N= 9.090522649223D+01 E-N=-1.556199608242D+03 KE= 5.745798083913D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\28-Feb-1 998\1\\# MP2(FULL)/6-311+G** OPT=(Z-MATRIX) OPTCYC=100\\MP2(full)/6-31 1+G**, SN2(MeCl by hydroxide)\\-1,1\C\O,1,CO\H,1,ch1,2,hco1\H,1,ch2,2, hco2,3,hcoh1,0\H,1,ch3,2,hco3,3,hcoh2,0\X,1,1.,2,90.,3,180.,0\Cl,1,CCl ,6,clcx,2,clcxo,0\H,2,ho,1,hoc,3,hoch,0\\clcx=115.47460778\hoc=104.899 99933\hcoh1=120.98978827\hcoh2=-119.50088546\clcxo=56.41910003\hoch=-6 0.27205795\ch1=1.09810315\ch2=1.09815023\ch3=1.09560075\ho=0.98591997\ hco1=112.17297501\hco2=112.18664199\hco3=107.9800912\CO=1.4056471\CCl= 3.5\\Version=SGI-G94RevC.3\HF=-574.6626128\MP2=-575.2621435\RMSD=4.264 e-09\RMSF=8.318e-05\Dipole=-0.8084284,1.4137869,-1.2632933\PG=C01 [X(C 1H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 2 hours 44 minutes 49.4 seconds. File lengths (MBytes): RWF= 294 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94