Entering Gaussian System, Link 0=g94 Input=path1_ts.com Output=path1_ts.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-11429.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 11431. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevC.3 26-Sep-1995 26-Feb-1998 *************************************** %chk=/itchy-tmp/path1_ts %mem=16000000 %rwf=/itchy-tmp/path1_ts %d2e=/itchy-tmp/path1_ts %int=/itchy-tmp/path1_ts Default route: MaxDisk=1800000000 --------------------------------------------------- # MP2(full)/6-311+G** opt=(z-matrix,ts,noeigentest) --------------------------------------------------- 1/5=1,10=7,11=1,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2,29=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/5=1,10=7,11=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; 1/5=1,11=1/3(-8); 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------------------------- MP2(full)/6-311+G**, SN2(MeCl by hydroxide) ------------------------------------------- Symbolic Z-matrix: Charge =-1 Multiplicity = 1 C Cl 1 CCl H 1 CH1 2 HCCl1 H 1 CH2 2 HCCl2 3 hcclh1 0 H 1 CH3 2 HCCl3 3 hcclh2 0 x 1 1. 2 90. 3 180. 0 O 1 CO 6 OCX 2 ocxcl 0 X 7 1. 1 90. 6 0. 0 H 7 HO 8 hox 1 hoxc 0 Variables: ocx 90. hox 30. hcclh1 120. hcclh2 -120. ocxcl 175. hoxc 150. ccl 2.3 ch1 1.05 ch2 1.05 ch3 1.05 ho 1. hccl1 100. hccl2 100. hccl3 100. CO 1.9 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ocx 90. estimate D2E/DX2 ! ! hox 30. estimate D2E/DX2 ! ! hcclh1 120. estimate D2E/DX2 ! ! hcclh2 -120. estimate D2E/DX2 ! ! ocxcl 175. estimate D2E/DX2 ! ! hoxc 150. estimate D2E/DX2 ! ! ccl 2.3 estimate D2E/DX2 ! ! ch1 1.05 estimate D2E/DX2 ! ! ch2 1.05 estimate D2E/DX2 ! ! ch3 1.05 estimate D2E/DX2 ! ! ho 1. estimate D2E/DX2 ! ! hccl1 100. estimate D2E/DX2 ! ! hccl2 100. estimate D2E/DX2 ! ! hccl3 100. estimate D2E/DX2 ! ! CO 1.9 estimate D2E/DX2 ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 2.300000( 1) 3 3 H 1 1.050000( 2) 2 100.000( 9) 4 4 H 1 1.050000( 3) 2 100.000( 10) 3 120.000( 16) 0 5 5 H 1 1.050000( 4) 2 100.000( 11) 3 -120.000( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 1.900000( 6) 6 90.000( 13) 2 175.000( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 1.000000( 8) 8 30.000( 15) 1 150.000( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.300000 3 1 1.034048 0.000000 -0.182331 4 1 -0.517024 -0.895512 -0.182331 5 1 -0.517024 0.895512 -0.182331 6 -1 -1.000000 0.000000 0.000000 7 8 0.000000 -0.165596 -1.892770 8 -1 -1.000000 -0.165596 -1.892770 9 1 -0.866025 -0.452384 -2.302346 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.300000 0.000000 3 H 1.050000 2.689093 0.000000 4 H 1.050000 2.689093 1.791024 0.000000 5 H 1.050000 2.689093 1.791024 1.791024 0.000000 6 X 1.000000 2.507987 2.042204 1.033659 1.033659 7 O 1.900000 4.196039 2.005562 1.930206 2.078188 8 X 2.147091 4.313553 2.662776 1.921366 2.069980 9 H 2.501089 4.704917 2.882602 2.193771 2.536354 6 7 8 9 6 X 0.000000 7 O 2.147091 0.000000 8 X 1.900000 1.000000 0.000000 9 H 2.350191 1.000000 0.517638 0.000000 Interatomic angles: Cl2-C1-H3=100. Cl2-C1-H4= 100. H3-C1-H4=117.0501 Cl2-C1-H5= 100. H3-C1-H5=117.0501 H4-C1-H5=117.0501 Cl2-C1-X6= 90. H3-C1-X6=170. H4-C1-X6= 60.5013 H5-C1-X6= 60.5013 Cl2-C1-O7=175. H3-C1-O7= 80.0384 H4-C1-O7= 75.681 H5-C1-O7= 84.3383 X6-C1-O7= 90. C1-O7-X8= 90. C1-O7-H9=115.6589 X8-O7-H9= 30. Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.599686 0.063506 0.057132 2 17 1.697649 -0.021118 -0.014232 3 1 -0.757863 1.034468 -0.309900 4 1 -0.831562 -0.733653 -0.585730 5 1 -0.755990 -0.090171 1.083997 6 8 -2.497249 0.073652 -0.038520 7 1 -2.938503 -0.821888 0.018953 ---------------------------------------------------------- Rotational constants (GHZ): 122.5135142 2.3352737 2.3273946 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.3716171756 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.909D-03 Projected CNDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.545083445 A.U. after 14 cycles Convg = 0.5239D-08 -V/T = 1.9999 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37257876 words. Actual scratch disk usage= 36794305 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 = 0.2246871399D-01 E2= -0.7339603852D-01 alpha-beta T2 = 0.1302435462D+00 E2= -0.4680389644D+00 beta-beta T2 = 0.2246871399D-01 E2= -0.7339603852D-01 ANorm= 0.1084057643D+01 E2 = -0.6148310414D+00 EUMP2 = -0.57515991448676D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 3.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010454937 -0.006794775 -0.043866503 2 17 0.000603665 0.001304515 -0.001800590 3 1 0.023268671 -0.000394723 0.015147417 4 1 -0.010053630 -0.020529205 0.026337833 5 1 -0.010675486 0.020864227 0.017185269 6 8 -0.018292309 -0.004298740 -0.032126959 7 1 0.025604027 0.009848700 0.019123532 ------------------------------------------------------------------- Cartesian Forces: Max 0.043866503 RMS 0.018797678 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.001801( 1) 3 H 1 0.020285( 2) 2 -0.037616( 9) 4 H 1 0.017886( 3) 2 -0.059324( 10) 3 -0.003044( 16) 0 5 H 1 0.020067( 4) 2 -0.041646( 11) 3 0.002319( 17) 0 X 1 0.000000( 5) 2 0.014673( 12) 3 -0.000046( 18) 0 6 O 1 0.012470( 6) 6 0.014621( 13) 2 0.021179( 19) 0 X 7 0.000000( 7) 1 -0.011631( 14) 6 0.001233( 20) 0 7 H 7 -0.032831( 8) 8 -0.010689( 15) 1 -0.002741( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.059323697 RMS 0.022028359 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.56933 -20.29907 -11.12940 -10.29504 -7.76233 Alpha occ. eigenvalues -- -7.76146 -7.76145 -1.03747 -0.83078 -0.75445 Alpha occ. eigenvalues -- -0.46050 -0.45629 -0.36444 -0.27625 -0.23250 Alpha occ. eigenvalues -- -0.21487 -0.21202 -0.17969 Alpha virt. eigenvalues -- 0.21324 0.23442 0.24565 0.24946 0.28890 Alpha virt. eigenvalues -- 0.29210 0.29359 0.36426 0.39574 0.40717 Alpha virt. eigenvalues -- 0.43009 0.44240 0.46287 0.47245 0.48949 Alpha virt. eigenvalues -- 0.50284 0.61709 0.68176 0.69086 0.77091 Alpha virt. eigenvalues -- 0.81503 0.81613 0.88750 0.97272 0.97900 Alpha virt. eigenvalues -- 0.98820 1.08658 1.21392 1.34012 1.37093 Alpha virt. eigenvalues -- 1.39428 1.40581 1.40656 1.41442 1.43305 Alpha virt. eigenvalues -- 1.48604 1.60398 1.62813 1.68334 1.82968 Alpha virt. eigenvalues -- 1.84100 1.85114 1.91248 1.95382 1.97419 Alpha virt. eigenvalues -- 2.23116 2.24195 2.27333 2.42230 2.51871 Alpha virt. eigenvalues -- 2.54524 2.56228 2.86377 2.86601 2.89532 Alpha virt. eigenvalues -- 2.92325 2.95556 3.03145 3.11460 3.15179 Alpha virt. eigenvalues -- 3.17251 3.36959 3.43327 3.55102 3.67731 Alpha virt. eigenvalues -- 3.74646 3.93336 4.33367 4.33827 4.49541 Alpha virt. eigenvalues -- 5.80121 5.88481 6.26344 10.61644 25.27878 Alpha virt. eigenvalues -- 26.91756 26.91834 27.12592 51.83148 219.46687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.854866 0.094645 0.439351 0.452973 0.434497 -0.047362 2 Cl 0.094645 17.663579 -0.045648 -0.053436 -0.049455 0.036178 3 H 0.439351 -0.045648 0.519131 -0.009599 -0.016080 -0.078525 4 H 0.452973 -0.053436 -0.009599 0.538981 -0.011793 -0.098556 5 H 0.434497 -0.049455 -0.016080 -0.011793 0.543874 -0.080896 6 O -0.047362 0.036178 -0.078525 -0.098556 -0.080896 8.886289 7 H -0.002928 -0.000642 0.006416 0.004584 0.002082 0.227833 7 1 C -0.002928 2 Cl -0.000642 3 H 0.006416 4 H 0.004584 5 H 0.002082 6 O 0.227833 7 H 0.585997 Total atomic charges: 1 1 C -0.226042 2 Cl -0.645222 3 H 0.184952 4 H 0.176846 5 H 0.177770 6 O -0.844961 7 H 0.176657 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.313526 2 Cl -0.645222 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 O -0.668304 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 501.1714 Charge= -1.0000 electrons Dipole moment (Debye): X= -0.1717 Y= -1.3565 Z= 0.3751 Tot= 1.4178 Quadrupole moment (Debye-Ang): XX= -60.4176 YY= -28.5303 ZZ= -30.2280 XY= 5.1376 XZ= -0.5961 YZ= -0.0367 Octapole moment (Debye-Ang**2): XXX= 23.0089 YYY= -0.7140 ZZZ= 1.3029 XYY= -6.8904 XXY= -15.5277 XXZ= 1.6790 XZZ= -2.1848 YZZ= -0.6135 YYZ= -0.7194 XYZ= 0.0369 Hexadecapole moment (Debye-Ang**3): XXXX= -774.0159 YYYY= -43.4677 ZZZZ= -43.1803 XXXY= 49.5009 XXXZ= -4.5387 YYYX= 5.0305 YYYZ= -0.2014 ZZZX= -1.3194 ZZZY= -0.0041 XXYY= -104.4913 XXZZ= -117.3132 YYZZ= -14.8096 XXYZ= -0.1269 YYXZ= 0.5944 ZZXY= 1.5397 N-N= 8.837161717565D+01 E-N=-1.551230043894D+03 KE= 5.745913165127D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60864 hox -0.01599 0.11425 hcclh1 -0.03342 0.00144 0.33205 hcclh2 0.04268 0.00140 -0.14293 0.33155 ocxcl -0.00275 0.00000 0.03021 0.01435 0.55627 hoxc 0.01199 0.03431 -0.00108 -0.00105 0.00000 ccl 0.00000 0.00000 0.00000 0.00000 0.00000 ch1 0.00000 0.00000 0.00000 0.00000 0.00000 ch2 0.00000 0.00000 0.00000 0.00000 0.00000 ch3 0.00000 0.00000 0.00000 0.00000 0.00000 ho 0.00000 0.00000 0.00000 0.00000 0.00000 hccl1 0.15920 -0.00013 -0.04344 0.04342 0.00480 hccl2 -0.08238 0.00007 -0.00565 -0.04344 -0.13701 hccl3 -0.07814 0.00006 0.04344 -0.00569 0.13949 CO 0.00000 0.00000 0.00000 0.00000 0.00000 hoxc ccl ch1 ch2 ch3 hoxc 0.01427 ccl 0.00000 0.07696 ch1 0.00000 0.00000 0.39877 ch2 0.00000 0.00000 0.00000 0.39877 ch3 0.00000 0.00000 0.00000 0.00000 0.39877 ho 0.00000 0.00000 0.00000 0.00000 0.00000 hccl1 0.00010 0.00000 0.00000 0.00000 0.00000 hccl2 -0.00005 0.00000 0.00000 0.00000 0.00000 hccl3 -0.00005 0.00000 0.00000 0.00000 0.00000 CO 0.00000 0.00000 0.00000 0.00000 0.00000 ho hccl1 hccl2 hccl3 CO ho 0.47688 hccl1 0.00000 0.36478 hccl2 0.00000 0.03255 0.36560 hccl3 0.00000 0.03256 0.03256 0.36562 CO 0.00000 0.00000 0.00000 0.00000 0.11025 Eigenvalues --- 0.00307 0.07696 0.11025 0.12440 0.17364 Eigenvalues --- 0.22291 0.23085 0.39877 0.39877 0.39877 Eigenvalues --- 0.43053 0.45541 0.47688 0.67534 0.73688 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 -0.03307 -0.29915 0.00808 0.00904 -0.00062 hoxc ccl ch1 ch2 ch3 1 0.95337 0.00000 0.00000 0.00000 0.00000 ho hccl1 hccl2 hccl3 CO 1 0.00000 0.01547 -0.00700 -0.00830 0.00000 RFO step: Lambda0=3.091315410D-03 Lambda=-2.24153170D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.57080 0.01462 0.00000 0.01031 0.01031 1.58110 hox 0.52360 -0.01069 0.00000 0.08793 0.08793 0.61153 hcclh1 2.09440 -0.00304 0.00000 -0.00277 -0.00277 2.09163 hcclh2 -2.09440 0.00232 0.00000 -0.00292 -0.00292 -2.09731 ocxcl 3.05433 0.02118 0.00000 0.00101 0.00101 3.05534 hoxc 2.61799 -0.00274 0.00000 -0.28650 -0.28650 2.33149 ccl 4.34637 -0.00180 0.00000 -0.00046 -0.00046 4.34591 ch1 1.98421 0.02028 0.00000 0.00123 0.00123 1.98544 ch2 1.98421 0.01789 0.00000 0.00108 0.00108 1.98530 ch3 1.98421 0.02007 0.00000 0.00122 0.00122 1.98543 ho 1.88973 -0.03283 0.00000 -0.00168 -0.00168 1.88805 hccl1 1.74533 -0.03762 0.00000 -0.00683 -0.00683 1.73850 hccl2 1.74533 -0.05932 0.00000 -0.00106 -0.00106 1.74426 hccl3 1.74533 -0.04165 0.00000 0.00002 0.00002 1.74535 CO 3.59048 0.01247 0.00000 0.00240 0.00240 3.59288 Item Value Threshold Converged? Maximum Force 0.059324 0.000450 NO RMS Force 0.025610 0.000300 NO Maximum Displacement 0.286502 0.001800 NO RMS Displacement 0.077460 0.001200 NO Predicted change in Energy=-1.449101D-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 Cl 1 2.299755( 1) 3 3 H 1 1.050650( 2) 2 99.609( 9) 4 4 H 1 1.050573( 3) 2 99.939( 10) 3 119.841( 16) 0 5 5 H 1 1.050643( 4) 2 100.001( 11) 3 -120.167( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 1.901269( 6) 6 90.591( 13) 2 175.058( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.999112( 8) 8 35.038( 15) 1 133.585( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.299755 3 1 1.035911 0.000000 -0.175371 4 1 -0.514920 -0.897598 -0.181328 5 1 -0.519953 0.894543 -0.182462 6 -1 -1.000000 0.000000 0.000000 7 8 0.019598 -0.163784 -1.894100 8 -1 -0.980349 -0.164672 -1.904370 9 1 -0.794324 -0.612534 -2.260679 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.299755 0.000000 3 H 1.050650 2.683163 0.000000 4 H 1.050573 2.688234 1.791868 0.000000 5 H 1.050643 2.689231 1.794706 1.792149 0.000000 6 X 1.000000 2.507763 2.043450 1.036275 1.031477 7 O 1.901269 4.197098 2.003434 1.938499 2.083477 8 X 2.148214 4.320054 2.661176 1.929424 2.073371 9 H 2.473220 4.669444 2.841384 2.117316 2.581772 6 7 8 9 6 X 0.000000 7 O 2.157318 0.000000 8 X 1.911577 1.000000 0.000000 9 H 2.351206 0.999112 0.601782 0.000000 Interatomic angles: Cl2-C1-H3= 99.6086 Cl2-C1-H4= 99.939 H3-C1-H4=117.0293 Cl2-C1-H5=100.0011 H3-C1-H5=117.32 H4-C1-H5=117.0592 Cl2-C1-X6= 90. H3-C1-X6=170.3914 H4-C1-X6= 60.6507 H5-C1-X6= 60.3375 Cl2-C1-O7=175.0228 H3-C1-O7= 79.8369 H4-C1-O7= 76.0841 H5-C1-O7= 84.5737 X6-C1-O7= 90.5906 C1-O7-X8= 90. C1-O7-H9=113.3168 X8-O7-H9= 35.0383 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.600506 -0.067794 0.055516 2 17 -1.696457 0.021896 -0.013713 3 1 0.757553 -0.957050 -0.481536 4 1 0.831959 0.832634 -0.433731 5 1 0.750634 -0.099281 1.094901 6 8 2.499507 -0.072801 -0.037185 7 1 2.900539 0.840636 0.017865 ---------------------------------------------------------- Rotational constants (GHZ): 121.3454654 2.3371159 2.3288062 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.3908314725 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.910D-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) = -574.545581074 A.U. after 14 cycles Convg = 0.7958D-08 -V/T = 1.9999 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37299681 words. Actual scratch disk usage= 36835673 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 = 0.2248777870D-01 E2= -0.7343145364D-01 alpha-beta T2 = 0.1304163650D+00 E2= -0.4683003090D+00 beta-beta T2 = 0.2248777870D-01 E2= -0.7343145364D-01 ANorm= 0.1084154935D+01 E2 = -0.6151632163D+00 EUMP2 = -0.57516074429079D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 3.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007652449 -0.007451841 -0.045256339 2 17 0.000250440 0.001303222 -0.001156215 3 1 0.022324446 -0.000256569 0.015937242 4 1 -0.010046367 -0.020074528 0.026449734 5 1 -0.010554319 0.020070647 0.016315619 6 8 -0.018475336 -0.008277123 -0.028712820 7 1 0.024153586 0.014686192 0.016422779 ------------------------------------------------------------------- Cartesian Forces: Max 0.045256339 RMS 0.018522518 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.001156( 1) 3 H 1 0.019351( 2) 2 -0.038597( 9) 4 H 1 0.017510( 3) 2 -0.059402( 10) 3 -0.002493( 16) 0 5 H 1 0.019478( 4) 2 -0.039713( 11) 3 0.001879( 17) 0 X 1 0.000000( 5) 2 0.011341( 12) 3 0.000111( 18) 0 6 O 1 0.011750( 6) 6 0.011290( 13) 2 0.022991( 19) 0 X 7 0.000000( 7) 1 -0.008677( 14) 6 0.001325( 20) 0 7 H 7 -0.032298( 8) 8 -0.006942( 15) 1 -0.003767( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.059402140 RMS 0.021572039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60898 hox -0.01478 0.11055 hcclh1 -0.03349 0.00126 0.33206 hcclh2 0.04265 0.00165 -0.14293 0.33154 ocxcl -0.00287 -0.00117 0.03024 0.01439 0.55625 hoxc 0.00743 0.04131 -0.00035 -0.00169 0.00373 ccl -0.00004 -0.00029 0.00001 0.00001 0.00000 ch1 0.00005 0.00019 -0.00001 0.00000 -0.00001 ch2 0.00001 -0.00005 0.00000 0.00000 -0.00001 ch3 0.00003 0.00003 0.00000 0.00000 -0.00002 ho -0.00001 0.00017 0.00000 -0.00001 0.00002 hccl1 0.15920 0.00095 -0.04345 0.04338 0.00490 hccl2 -0.08231 0.00083 -0.00567 -0.04347 -0.13699 hccl3 -0.07820 -0.00039 0.04346 -0.00567 0.13948 CO 0.00007 0.00017 -0.00001 0.00000 -0.00003 hoxc ccl ch1 ch2 ch3 hoxc 0.00800 ccl 0.00096 0.07697 ch1 -0.00069 -0.00001 0.39877 ch2 0.00010 0.00000 0.00000 0.39877 ch3 -0.00015 0.00000 0.00000 0.00000 0.39877 ho -0.00044 0.00000 0.00000 0.00000 0.00000 hccl1 -0.00301 0.00002 0.00000 0.00001 0.00001 hccl2 -0.00247 0.00000 0.00001 0.00001 0.00001 hccl3 0.00144 0.00000 -0.00001 -0.00001 -0.00001 CO -0.00070 -0.00001 0.00001 0.00000 0.00000 ho hccl1 hccl2 hccl3 CO ho 0.47688 hccl1 -0.00003 0.36464 hccl2 -0.00002 0.03248 0.36558 hccl3 0.00001 0.03260 0.03257 0.36562 CO 0.00000 0.00001 0.00002 -0.00001 0.11026 Eigenvalues --- -0.00703 0.07698 0.11027 0.12465 0.17364 Eigenvalues --- 0.22291 0.23085 0.39877 0.39877 0.39878 Eigenvalues --- 0.43047 0.45541 0.47688 0.67534 0.73694 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 -0.02631 -0.33461 0.00852 0.01064 -0.00559 hoxc ccl ch1 ch2 ch3 1 0.94150 -0.01197 0.00177 -0.00028 0.00037 ho hccl1 hccl2 hccl3 CO 1 0.00098 0.02050 -0.00042 -0.01000 0.00611 RFO step: Lambda0=4.946437387D-04 Lambda=-2.15140237D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.58110 0.01129 0.00000 0.00360 0.00360 1.58470 hox 0.61153 -0.00694 0.00000 -0.11698 -0.11698 0.49455 hcclh1 2.09163 -0.00249 0.00000 -0.00981 -0.00981 2.08182 hcclh2 -2.09731 0.00188 0.00000 -0.00532 -0.00532 -2.10263 ocxcl 3.05534 0.02299 0.00000 0.02858 0.02858 3.08392 hoxc 2.33149 -0.00377 0.00000 0.19435 0.19435 2.52584 ccl 4.34591 -0.00116 0.00000 -0.01296 -0.01296 4.33295 ch1 1.98544 0.01935 0.00000 0.04021 0.04021 2.02566 ch2 1.98530 0.01751 0.00000 0.03597 0.03597 2.02127 ch3 1.98543 0.01948 0.00000 0.04017 0.04017 2.02560 ho 1.88805 -0.03230 0.00000 -0.05584 -0.05584 1.83221 hccl1 1.73850 -0.03860 0.00000 -0.07062 -0.07062 1.66788 hccl2 1.74426 -0.05940 0.00000 -0.10818 -0.10818 1.63608 hccl3 1.74535 -0.03971 0.00000 -0.08319 -0.08319 1.66216 CO 3.59288 0.01175 0.00000 0.07854 0.07854 3.67142 Item Value Threshold Converged? Maximum Force 0.059402 0.000450 NO RMS Force 0.025254 0.000300 NO Maximum Displacement 0.194346 0.001800 NO RMS Displacement 0.077460 0.001200 NO Predicted change in Energy=-7.435207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 2.292898( 1) 3 3 H 1 1.071931( 2) 2 95.562( 9) 4 4 H 1 1.069610( 3) 2 93.741( 10) 3 119.280( 16) 0 5 5 H 1 1.071900( 4) 2 95.235( 11) 3 -120.472( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 1.942831( 6) 6 90.797( 13) 2 176.696( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.969565( 8) 8 28.336( 15) 1 144.720( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.292898 3 1 1.066884 0.000000 -0.103898 4 1 -0.522000 -0.930974 -0.069782 5 1 -0.541313 0.919992 -0.097795 6 -1 -1.000000 0.000000 0.000000 7 8 0.027013 -0.111973 -1.939413 8 -1 -0.972890 -0.112774 -1.953294 9 1 -0.821075 -0.399661 -2.310949 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.292898 0.000000 3 H 1.071931 2.623523 0.000000 4 H 1.069610 2.592576 1.841855 0.000000 5 H 1.071900 2.618170 1.852760 1.851279 0.000000 6 X 1.000000 2.501475 2.069493 1.048840 1.032639 7 O 1.942831 4.233878 2.112577 2.113694 2.186208 8 X 2.185084 4.357681 2.755660 2.102468 2.166966 9 H 2.484830 4.693538 2.931755 2.322622 2.591872 6 7 8 9 6 X 0.000000 7 O 2.197412 0.000000 8 X 1.956735 1.000000 0.000000 9 H 2.352069 0.969565 0.482979 0.000000 Interatomic angles: Cl2-C1-H3= 95.5622 Cl2-C1-H4= 93.7406 H3-C1-H4=118.6467 Cl2-C1-H5= 95.2347 H3-C1-H5=119.5895 H4-C1-H5=119.6453 Cl2-C1-X6= 90. H3-C1-X6=174.4378 H4-C1-X6= 60.7889 H5-C1-X6= 59.6684 Cl2-C1-O7=176.6011 H3-C1-O7= 83.6504 H4-C1-O7= 83.7709 H5-C1-O7= 88.0179 X6-C1-O7= 90.7967 C1-O7-X8= 90. C1-O7-H9=112.7967 X8-O7-H9= 28.3357 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.594810 0.044137 0.043481 2 17 1.696678 -0.015335 -0.010600 3 1 -0.680987 1.052000 -0.311232 4 1 -0.701961 -0.756967 -0.657102 5 1 -0.673072 -0.155886 1.093641 6 8 -2.536045 0.082473 -0.025296 7 1 -2.930280 -0.803058 -0.003619 ---------------------------------------------------------- Rotational constants (GHZ): 118.8922426 2.3076006 2.3002364 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 87.8153065174 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.859D-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) = -574.561131625 A.U. after 14 cycles Convg = 0.5748D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37257876 words. Actual scratch disk usage= 36794320 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 = 0.2221988555D-01 E2= -0.7281202173D-01 alpha-beta T2 = 0.1296110292D+00 E2= -0.4666543189D+00 beta-beta T2 = 0.2221988555D-01 E2= -0.7281202173D-01 ANorm= 0.1083536248D+01 E2 = -0.6122783624D+00 EUMP2 = -0.57517340998686D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006440337 -0.005656176 -0.049261963 2 17 0.000459931 0.001100264 0.005285197 3 1 0.002380744 0.000596841 0.009580954 4 1 -0.001142573 -0.002788451 0.015150510 5 1 -0.000268072 0.002303659 0.011192480 6 8 0.001754412 0.002503030 0.000405439 7 1 0.003255894 0.001940833 0.007647383 ------------------------------------------------------------------- Cartesian Forces: Max 0.049261963 RMS 0.012108660 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.005285( 1) 3 H 1 0.001441( 2) 2 -0.019784( 9) 4 H 1 0.001996( 3) 2 -0.030952( 10) 3 -0.000741( 16) 0 5 H 1 0.001091( 4) 2 -0.022969( 11) 3 0.001890( 17) 0 X 1 0.000000( 5) 2 0.008804( 12) 3 0.000053( 18) 0 6 O 1 -0.008225( 6) 6 0.008786( 13) 2 0.011788( 19) 0 X 7 0.000000( 7) 1 -0.010031( 14) 6 0.000725( 20) 0 7 H 7 -0.006354( 8) 8 -0.008607( 15) 1 -0.002805( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.030952452 RMS 0.010913296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60724 hox -0.00903 0.10189 hcclh1 -0.03254 0.00060 0.33212 hcclh2 0.04300 0.00268 -0.14261 0.33191 ocxcl -0.00667 0.00670 0.03156 0.01453 0.54939 hoxc 0.00714 0.04205 -0.00068 -0.00212 0.00732 ccl 0.00015 0.00347 0.00105 0.00098 -0.00094 ch1 -0.00300 0.00067 -0.00058 -0.00134 -0.00366 ch2 -0.00284 0.00092 -0.00037 -0.00110 -0.00361 ch3 -0.00298 0.00023 -0.00061 -0.00135 -0.00355 ho 0.00483 -0.00335 0.00014 0.00143 0.00669 hccl1 0.16751 -0.01300 -0.04533 0.04398 0.01887 hccl2 -0.07006 -0.02079 -0.00863 -0.04274 -0.11625 hccl3 -0.06896 -0.01688 0.04129 -0.00505 0.15511 CO -0.00477 -0.00470 -0.00234 -0.00337 -0.00411 hoxc ccl ch1 ch2 ch3 hoxc 0.00068 ccl 0.00131 0.07924 ch1 0.00072 -0.00404 0.40202 ch2 0.00171 -0.00346 0.00244 0.40053 ch3 0.00142 -0.00408 0.00341 0.00258 0.40232 ho -0.00332 0.00488 -0.00227 -0.00138 -0.00248 hccl1 -0.00908 0.00415 0.00418 0.00462 0.00390 hccl2 -0.01053 0.00567 0.00692 0.00743 0.00649 hccl3 -0.00347 0.00443 0.00497 0.00539 0.00465 CO 0.00152 -0.00927 0.01063 0.00859 0.01092 ho hccl1 hccl2 hccl3 CO ho 0.47691 hccl1 -0.00996 0.33827 hccl2 -0.01555 -0.00713 0.30611 hccl3 -0.01144 0.00292 -0.01207 0.33213 CO -0.01037 0.00032 0.00217 0.00105 0.13937 Eigenvalues --- -0.01502 0.07681 0.11081 0.13952 0.17404 Eigenvalues --- 0.22293 0.22983 0.31177 0.39877 0.39879 Eigenvalues --- 0.41055 0.45542 0.48052 0.67029 0.73511 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 -0.02315 -0.33839 0.01032 0.01297 -0.00699 hoxc ccl ch1 ch2 ch3 1 0.93997 -0.00413 -0.00093 -0.00309 -0.00284 ho hccl1 hccl2 hccl3 CO 1 0.00430 0.02320 0.00407 -0.00926 -0.01956 RFO step: Lambda0=4.648225307D-06 Lambda=-9.18239546D-03. Linear search not attempted -- option 19 set. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.58470 0.00879 0.00000 0.01111 0.01111 1.59581 hox 0.49455 -0.00861 0.00000 -0.11695 -0.11695 0.37760 hcclh1 2.08182 -0.00074 0.00000 -0.00774 -0.00774 2.07408 hcclh2 -2.10263 0.00189 0.00000 -0.00486 -0.00486 -2.10749 ocxcl 3.08392 0.01179 0.00000 0.02952 0.02952 3.11344 hoxc 2.52584 -0.00281 0.00000 -0.02201 -0.02201 2.50383 ccl 4.33295 0.00529 0.00000 0.07632 0.07632 4.40927 ch1 2.02566 0.00144 0.00000 0.00947 0.00947 2.03512 ch2 2.02127 0.00200 0.00000 0.01098 0.01098 2.03225 ch3 2.02560 0.00109 0.00000 0.00831 0.00831 2.03391 ho 1.83221 -0.00635 0.00000 -0.02317 -0.02317 1.80905 hccl1 1.66788 -0.01978 0.00000 -0.07246 -0.07246 1.59542 hccl2 1.63608 -0.03095 0.00000 -0.10194 -0.10194 1.53414 hccl3 1.66216 -0.02297 0.00000 -0.08862 -0.08862 1.57353 CO 3.67142 -0.00823 0.00000 -0.05443 -0.05443 3.61699 Item Value Threshold Converged? Maximum Force 0.030952 0.000450 NO RMS Force 0.012443 0.000300 NO Maximum Displacement 0.116947 0.001800 NO RMS Displacement 0.056768 0.001200 NO Predicted change in Energy=-4.368359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 2.333285( 1) 3 3 H 1 1.076941( 2) 2 91.411( 9) 4 4 H 1 1.075418( 3) 2 87.900( 10) 3 118.836( 16) 0 5 5 H 1 1.076298( 4) 2 90.157( 11) 3 -120.751( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 1.914028( 6) 6 91.433( 13) 2 178.387( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.957306( 8) 8 21.635( 15) 1 143.459( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.333285 3 1 1.076614 0.000000 -0.026514 4 1 -0.518334 -0.941436 0.039410 5 1 -0.550310 0.924969 -0.002947 6 -1 -1.000000 0.000000 0.000000 7 8 0.047870 -0.053854 -1.912671 8 -1 -0.951817 -0.054558 -1.937672 9 1 -0.834624 -0.272524 -2.212375 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.333285 0.000000 3 H 1.076941 2.593791 0.000000 4 H 1.075418 2.533147 1.853242 0.000000 5 H 1.076298 2.572234 1.871631 1.867158 0.000000 6 X 1.000000 2.538547 2.076783 1.058233 1.028493 7 O 1.914028 4.246568 2.149140 2.217884 2.227770 8 X 2.159515 4.376072 2.787478 2.209822 2.205412 9 H 2.380225 4.629676 2.916349 2.370236 2.529110 6 7 8 9 6 X 0.000000 7 O 2.181569 0.000000 8 X 1.939038 1.000000 0.000000 9 H 2.235223 0.957306 0.369737 0.000000 Interatomic angles: Cl2-C1-H3= 91.4107 Cl2-C1-H4= 87.8998 H3-C1-H4=118.8645 Cl2-C1-H5= 90.1569 H3-C1-H5=120.7356 H4-C1-H5=120.3972 Cl2-C1-X6= 90. H3-C1-X6=178.5893 H4-C1-X6= 61.185 H5-C1-X6= 59.2496 Cl2-C1-O7=177.8426 H3-C1-O7= 87.1567 H4-C1-O7= 91.3778 H5-C1-O7= 91.9617 X6-C1-O7= 91.4331 C1-O7-X8= 90. C1-O7-H9=107.2307 X8-O7-H9= 21.6351 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.632569 0.026919 0.025680 2 17 1.700219 -0.009672 -0.005679 3 1 -0.645897 1.076050 -0.217109 4 1 -0.615172 -0.691018 -0.774812 5 1 -0.626868 -0.300384 1.050989 6 8 -2.545142 0.091392 -0.011883 7 1 -2.859224 -0.812873 -0.021550 ---------------------------------------------------------- Rotational constants (GHZ): 117.6433049 2.2957980 2.2880970 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 87.6625042871 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.975D-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) = -574.570424961 A.U. after 12 cycles Convg = 0.4217D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37295044 words. Actual scratch disk usage= 36831173 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 = 0.2197890197D-01 E2= -0.7250054267D-01 alpha-beta T2 = 0.1289878700D+00 E2= -0.4660959318D+00 beta-beta T2 = 0.2197890197D-01 E2= -0.7250054267D-01 ANorm= 0.1083026165D+01 E2 = -0.6110970172D+00 EUMP2 = -0.57518152197805D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002773256 -0.004631981 -0.060121733 2 17 0.000333045 0.000789736 0.015251083 3 1 -0.002604951 0.001470472 0.007127935 4 1 0.000839217 0.001850096 0.007428128 5 1 0.002326126 -0.001572037 0.007428569 6 8 0.008740182 0.003420579 0.021188153 7 1 -0.006860363 -0.001326865 0.001697864 ------------------------------------------------------------------- Cartesian Forces: Max 0.060121733 RMS 0.014877214 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.015251( 1) 3 H 1 -0.002780( 2) 2 -0.014371( 9) 4 H 1 -0.001752( 3) 2 -0.015236( 10) 3 0.000319( 16) 0 5 H 1 -0.002561( 4) 2 -0.015095( 11) 3 0.002431( 17) 0 X 1 0.000000( 5) 2 0.002148( 12) 3 0.000241( 18) 0 6 O 1 -0.022882( 6) 6 0.002140( 13) 2 0.003785( 19) 0 X 7 0.000000( 7) 1 -0.006732( 14) 6 0.000396( 20) 0 7 H 7 0.006096( 8) 8 -0.005644( 15) 1 -0.001463( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.022881689 RMS 0.008691226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60651 hox -0.00588 0.10216 hcclh1 -0.03239 0.00215 0.33242 hcclh2 0.04266 0.00745 -0.14207 0.33248 ocxcl -0.00819 0.01044 0.03150 0.01334 0.54678 hoxc 0.00732 0.04162 -0.00044 -0.00143 0.00872 ccl -0.00339 0.02400 0.00226 -0.00005 -0.00882 ch1 -0.00300 -0.00660 -0.00163 -0.00280 -0.00244 ch2 -0.00302 -0.00449 -0.00123 -0.00242 -0.00293 ch3 -0.00300 -0.00666 -0.00162 -0.00276 -0.00241 ho 0.00464 0.01044 0.00199 0.00396 0.00424 hccl1 0.17197 -0.02913 -0.04569 0.04664 0.02717 hccl2 -0.06457 -0.03583 -0.00844 -0.03852 -0.10677 hccl3 -0.06406 -0.03318 0.04113 -0.00174 0.16400 CO -0.00070 -0.04275 -0.00587 -0.00526 0.00733 hoxc ccl ch1 ch2 ch3 hoxc 0.00023 ccl 0.00540 0.05905 ch1 -0.00034 -0.00495 0.40530 ch2 0.00104 -0.00514 0.00525 0.40289 ch3 0.00048 -0.00503 0.00657 0.00528 0.40538 ho -0.00144 0.00550 -0.00781 -0.00615 -0.00779 hccl1 -0.01306 0.02769 0.00196 0.00378 0.00181 hccl2 -0.01464 0.03495 0.00235 0.00483 0.00218 hccl3 -0.00715 0.03077 0.00183 0.00389 0.00169 CO -0.00509 0.01120 0.01838 0.01623 0.01846 ho hccl1 hccl2 hccl3 CO ho 0.48653 hccl1 -0.00554 0.31314 hccl2 -0.00674 -0.03704 0.27180 hccl3 -0.00523 -0.02461 -0.04429 0.30217 CO -0.02265 -0.03041 -0.04001 -0.03477 0.13270 Eigenvalues --- -0.01729 -0.00071 0.09213 0.15787 0.17956 Eigenvalues --- 0.22268 0.22952 0.26931 0.39877 0.39878 Eigenvalues --- 0.41693 0.45545 0.49191 0.66983 0.73480 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 -0.01787 -0.46012 0.00382 0.01111 0.01498 hoxc ccl ch1 ch2 ch3 1 0.83437 0.20687 0.00451 0.00450 0.00280 ho hccl1 hccl2 hccl3 CO 1 -0.00070 -0.05029 -0.08190 -0.09503 -0.17413 RFO step: Lambda0=6.091598089D-03 Lambda=-3.16569414D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.59581 0.00214 0.00000 0.00747 0.00747 1.60328 hox 0.37760 -0.00564 0.00000 -0.01214 -0.01214 0.36547 hcclh1 2.07408 0.00032 0.00000 -0.00628 -0.00628 2.06780 hcclh2 -2.10749 0.00243 0.00000 -0.00371 -0.00371 -2.11121 ocxcl 3.11344 0.00379 0.00000 0.01649 0.01649 3.12994 hoxc 2.50383 -0.00146 0.00000 -0.23725 -0.23725 2.26657 ccl 4.40927 0.01525 0.00000 0.12364 0.12364 4.53291 ch1 2.03512 -0.00278 0.00000 0.00375 0.00375 2.03887 ch2 2.03225 -0.00175 0.00000 0.00574 0.00574 2.03799 ch3 2.03391 -0.00256 0.00000 0.00433 0.00433 2.03824 ho 1.80905 0.00610 0.00000 -0.00437 -0.00437 1.80467 hccl1 1.59542 -0.01437 0.00000 -0.05435 -0.05435 1.54107 hccl2 1.53414 -0.01524 0.00000 -0.05951 -0.05951 1.47463 hccl3 1.57353 -0.01509 0.00000 -0.05586 -0.05586 1.51768 CO 3.61699 -0.02288 0.00000 -0.09053 -0.09053 3.52646 Item Value Threshold Converged? Maximum Force 0.022882 0.000450 NO RMS Force 0.010120 0.000300 NO Maximum Displacement 0.237253 0.001800 NO RMS Displacement 0.077460 0.001200 NO Predicted change in Energy= 1.304249D-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 Cl 1 2.398711( 1) 3 3 H 1 1.078924( 2) 2 88.297( 9) 4 4 H 1 1.078458( 3) 2 84.490( 10) 3 118.476( 16) 0 5 5 H 1 1.078589( 4) 2 86.957( 11) 3 -120.963( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 1.866120( 6) 6 91.861( 13) 2 179.332( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.954992( 8) 8 20.940( 15) 1 129.865( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.398711 3 1 1.078448 0.000000 0.032066 4 1 -0.511828 -0.943599 0.103554 5 1 -0.554140 0.923583 0.057265 6 -1 -1.000000 0.000000 0.000000 7 8 0.060611 -0.021737 -1.865009 8 -1 -0.938861 -0.022116 -1.897486 9 1 -0.823734 -0.286571 -2.109560 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.398711 0.000000 3 H 1.078924 2.600779 0.000000 4 H 1.078458 2.533790 1.850532 0.000000 5 H 1.078589 2.577294 1.875895 1.868235 0.000000 6 X 1.000000 2.598810 2.078695 1.067434 1.027169 7 O 1.866120 4.264206 2.152988 2.247834 2.228606 8 X 2.117169 4.397642 2.791630 2.244026 2.205314 9 H 2.282741 4.591859 2.878712 2.329559 2.496454 6 7 8 9 6 X 0.000000 7 O 2.145606 0.000000 8 X 1.898600 1.000000 0.000000 9 H 2.136220 0.954992 0.358003 0.000000 Interatomic angles: Cl2-C1-H3= 88.2969 Cl2-C1-H4= 84.4899 H3-C1-H4=118.1336 Cl2-C1-H5= 86.9566 H3-C1-H5=120.7944 H4-C1-H5=120.0188 Cl2-C1-X6= 90. H3-C1-X6=178.2969 H4-C1-X6= 61.6672 H5-C1-X6= 59.0852 Cl2-C1-O7=178.0226 H3-C1-O7= 89.8417 H4-C1-O7= 95.8075 H5-C1-O7= 94.5726 X6-C1-O7= 91.8613 C1-O7-X8= 90. C1-O7-H9=103.2428 X8-O7-H9= 20.9397 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.683736 0.020520 0.016342 2 17 1.714735 -0.007271 -0.003078 3 1 -0.641903 1.060857 -0.266548 4 1 -0.595067 -0.721794 -0.760947 5 1 -0.621477 -0.272938 1.052374 6 8 -2.548246 0.094924 -0.005420 7 1 -2.803658 -0.825021 -0.027247 ---------------------------------------------------------- Rotational constants (GHZ): 117.1207528 2.2705050 2.2627496 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 87.3276866969 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.186D-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) = -574.578649010 A.U. after 11 cycles Convg = 0.9069D-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 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37290389 words. Actual scratch disk usage= 36826617 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 = 0.2173796689D-01 E2= -0.7223509097D-01 alpha-beta T2 = 0.1283640653D+00 E2= -0.4657367668D+00 beta-beta T2 = 0.2173796689D-01 E2= -0.7223509097D-01 ANorm= 0.1082515588D+01 E2 = -0.6102069488D+00 EUMP2 = -0.57518885595884D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000641623 -0.003379377 -0.070322943 2 17 -0.000005506 0.000468594 0.019419324 3 1 -0.004355628 0.002091227 0.007303000 4 1 0.001273047 0.003359587 0.005123021 5 1 0.003382953 -0.003021967 0.006864362 6 8 0.007319307 0.002619583 0.032260169 7 1 -0.008255795 -0.002137646 -0.000646935 ------------------------------------------------------------------- Cartesian Forces: Max 0.070322943 RMS 0.017851643 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.019419( 1) 3 H 1 -0.004137( 2) 2 -0.015147( 9) 4 H 1 -0.003052( 3) 2 -0.011089( 10) 3 0.000979( 16) 0 5 H 1 -0.003961( 4) 2 -0.014440( 11) 3 0.002740( 17) 0 X 1 0.000000( 5) 2 -0.002414( 12) 3 0.000543( 18) 0 6 O 1 -0.031630( 6) 6 -0.002420( 13) 2 -0.000264( 19) 0 X 7 0.000000( 7) 1 -0.002740( 14) 6 0.000506( 20) 0 7 H 7 0.008404( 8) 8 -0.002145( 15) 1 -0.000681( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.031630440 RMS 0.009963265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 5 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60725 hox -0.00890 0.11050 hcclh1 -0.03282 0.00340 0.33260 hcclh2 0.04234 0.00866 -0.14191 0.33260 ocxcl -0.00684 0.00641 0.03091 0.01282 0.54872 hoxc 0.00105 0.05120 0.00127 0.00038 0.00253 ccl 0.00068 0.02003 0.00138 -0.00124 -0.00555 ch1 -0.00230 -0.00931 -0.00199 -0.00308 -0.00127 ch2 -0.00230 -0.00703 -0.00158 -0.00270 -0.00180 ch3 -0.00230 -0.00938 -0.00198 -0.00304 -0.00123 ho 0.00346 0.01503 0.00261 0.00445 0.00225 hccl1 0.16936 -0.02628 -0.04509 0.04745 0.02502 hccl2 -0.06840 -0.02833 -0.00719 -0.03719 -0.11100 hccl3 -0.06713 -0.02880 0.04195 -0.00074 0.16113 CO -0.00237 -0.04737 -0.00617 -0.00501 0.00791 hoxc ccl ch1 ch2 ch3 hoxc 0.01218 ccl 0.00580 0.05196 ch1 -0.00407 -0.00241 0.40600 ch2 -0.00233 -0.00301 0.00593 0.40355 ch3 -0.00320 -0.00251 0.00727 0.00597 0.40608 ho 0.00569 0.00084 -0.00892 -0.00726 -0.00891 hccl1 -0.01414 0.03264 0.00015 0.00226 0.00000 hccl2 -0.00764 0.03480 -0.00062 0.00214 -0.00080 hccl3 -0.00563 0.03428 -0.00039 0.00196 -0.00054 CO -0.01850 0.02659 0.01803 0.01626 0.01813 ho hccl1 hccl2 hccl3 CO ho 0.48837 hccl1 -0.00239 0.30985 hccl2 -0.00165 -0.03695 0.27727 hccl3 -0.00137 -0.02697 -0.04255 0.30100 CO -0.02164 -0.04106 -0.04941 -0.04538 0.11611 Eigenvalues --- -0.02219 -0.00842 0.09188 0.16155 0.18230 Eigenvalues --- 0.22271 0.23034 0.27373 0.39877 0.39878 Eigenvalues --- 0.41849 0.45548 0.49485 0.67059 0.73518 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 -0.00754 -0.46772 -0.01143 0.00301 0.04978 hoxc ccl ch1 ch2 ch3 1 0.16402 0.60197 0.01411 0.01890 0.01369 ho hccl1 hccl2 hccl3 CO 1 -0.01137 -0.19706 -0.23241 -0.24302 -0.48633 RFO step: Lambda0=2.731407785D-02 Lambda=-1.83539375D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.60328 -0.00242 0.00000 0.00456 0.00456 1.60784 hox 0.36547 -0.00214 0.00000 0.14331 0.14331 0.50878 hcclh1 2.06780 0.00098 0.00000 -0.00032 -0.00032 2.06748 hcclh2 -2.11121 0.00274 0.00000 -0.00105 -0.00105 -2.11226 ocxcl 3.12994 -0.00026 0.00000 -0.00353 -0.00353 3.12641 hoxc 2.26657 -0.00068 0.00000 -0.25844 -0.25844 2.00813 ccl 4.53291 0.01942 0.00000 -0.04421 -0.04421 4.48870 ch1 2.03887 -0.00414 0.00000 -0.00222 -0.00222 2.03665 ch2 2.03799 -0.00305 0.00000 -0.00172 -0.00172 2.03627 ch3 2.03824 -0.00396 0.00000 -0.00157 -0.00157 2.03667 ho 1.80467 0.00840 0.00000 0.00283 0.00283 1.80751 hccl1 1.54107 -0.01515 0.00000 0.00223 0.00223 1.54330 hccl2 1.47463 -0.01109 0.00000 0.01454 0.01454 1.48917 hccl3 1.51768 -0.01444 0.00000 0.01604 0.01604 1.53372 CO 3.52646 -0.03163 0.00000 0.01368 0.01368 3.54014 Item Value Threshold Converged? Maximum Force 0.031630 0.000450 NO RMS Force 0.011749 0.000300 NO Maximum Displacement 0.258443 0.001800 NO RMS Displacement 0.077460 0.001200 NO Predicted change in Energy=-6.842369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 2.375317( 1) 3 3 H 1 1.077748( 2) 2 88.425( 9) 4 4 H 1 1.077550( 3) 2 85.323( 10) 3 118.458( 16) 0 5 5 H 1 1.077761( 4) 2 87.876( 11) 3 -121.024( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 1.873361( 6) 6 92.122( 13) 2 179.130( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.956492( 8) 8 29.151( 15) 1 115.057( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.375317 3 1 1.077341 0.000000 0.029627 4 1 -0.511757 -0.944193 0.087860 5 1 -0.555087 0.922957 0.039952 6 -1 -1.000000 0.000000 0.000000 7 8 0.069376 -0.028421 -1.871861 8 -1 -0.929938 -0.028983 -1.908889 9 1 -0.758085 -0.453904 -2.093556 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.375317 0.000000 3 H 1.077748 2.581264 0.000000 4 H 1.077550 2.527025 1.849357 0.000000 5 H 1.077761 2.571750 1.875307 1.868267 0.000000 6 X 1.000000 2.577233 2.077552 1.066584 1.025375 7 O 1.873361 4.247839 2.152314 2.239834 2.224882 8 X 2.123554 4.384067 2.790673 2.235954 2.201065 9 H 2.272377 4.555387 2.843013 2.249363 2.547315 6 7 8 9 6 X 0.000000 7 O 2.155977 0.000000 8 X 1.910394 1.000000 0.000000 9 H 2.155813 0.956492 0.494159 0.000000 Interatomic angles: Cl2-C1-H3= 88.4248 Cl2-C1-H4= 85.3231 H3-C1-H4=118.197 Cl2-C1-H5= 87.8756 H3-C1-H5=120.9189 H4-C1-H5=120.1824 Cl2-C1-X6= 90. H3-C1-X6=178.4248 H4-C1-X6= 61.6455 H5-C1-X6= 59.0001 Cl2-C1-O7=177.7064 H3-C1-O7= 89.4527 H4-C1-O7= 94.9201 H5-C1-O7= 93.9626 X6-C1-O7= 92.1223 C1-O7-X8= 90. C1-O7-H9=101.9059 X8-O7-H9= 29.151 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.670094 -0.022303 0.023489 2 17 -1.704867 0.007462 -0.004863 3 1 0.634154 -0.985333 -0.459030 4 1 0.600622 0.858875 -0.592800 5 1 0.618376 0.061634 1.096730 6 8 2.541731 -0.095082 -0.010631 7 1 2.775173 0.832454 -0.018112 ---------------------------------------------------------- Rotational constants (GHZ): 116.6629619 2.2919081 2.2840837 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 87.6448870095 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.117D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.576110514 A.U. after 14 cycles Convg = 0.5353D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37290389 words. Actual scratch disk usage= 36826602 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 = 0.2182835434D-01 E2= -0.7239710697D-01 alpha-beta T2 = 0.1286515551D+00 E2= -0.4661809627D+00 beta-beta T2 = 0.2182835434D-01 E2= -0.7239710697D-01 ANorm= 0.1082731852D+01 E2 = -0.6109751767D+00 EUMP2 = -0.57518708569060D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002148623 -0.003376728 -0.068209502 2 17 -0.000227614 0.000472827 0.019866761 3 1 -0.003776502 0.002059720 0.007324316 4 1 0.000804945 0.002783277 0.005767853 5 1 0.002858411 -0.002724530 0.006663543 6 8 0.004170934 0.003337732 0.029817856 7 1 -0.005978796 -0.002552298 -0.001230827 ------------------------------------------------------------------- Cartesian Forces: Max 0.068209502 RMS 0.017180754 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.019867( 1) 3 H 1 -0.003574( 2) 2 -0.015123( 9) 4 H 1 -0.002351( 3) 2 -0.012176( 10) 3 0.001255( 16) 0 5 H 1 -0.003558( 4) 2 -0.013850( 11) 3 0.002128( 17) 0 X 1 0.000000( 5) 2 -0.003227( 12) 3 0.000810( 18) 0 6 O 1 -0.028643( 6) 6 -0.003239( 13) 2 0.001163( 19) 0 X 7 0.000000( 7) 1 -0.000592( 14) 6 0.000804( 20) 0 7 H 7 0.006593( 8) 8 -0.000979( 15) 1 -0.000109( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.028642993 RMS 0.009485043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 5 4 6 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60738 hox -0.00750 0.10695 hcclh1 -0.03287 0.00295 0.33263 hcclh2 0.04234 0.00850 -0.14192 0.33258 ocxcl -0.00694 0.00642 0.03096 0.01293 0.54829 hoxc -0.00238 0.05249 0.00244 0.00038 0.00374 ccl 0.00051 0.01896 0.00143 -0.00114 -0.00561 ch1 -0.00232 -0.00876 -0.00199 -0.00303 -0.00148 ch2 -0.00232 -0.00672 -0.00157 -0.00265 -0.00202 ch3 -0.00230 -0.00881 -0.00200 -0.00300 -0.00141 ho 0.00357 0.01409 0.00254 0.00432 0.00279 hccl1 0.16937 -0.02471 -0.04506 0.04725 0.02567 hccl2 -0.06820 -0.02774 -0.00725 -0.03749 -0.10994 hccl3 -0.06701 -0.02819 0.04195 -0.00095 0.16181 CO -0.00253 -0.04517 -0.00606 -0.00496 0.00750 hoxc ccl ch1 ch2 ch3 hoxc 0.02354 ccl 0.00866 0.05246 ch1 -0.00501 -0.00245 0.40593 ch2 -0.00269 -0.00303 0.00585 0.40347 ch3 -0.00443 -0.00252 0.00722 0.00591 0.40606 ho 0.00591 0.00119 -0.00865 -0.00698 -0.00868 hccl1 -0.01766 0.03248 0.00026 0.00244 0.00004 hccl2 -0.01086 0.03476 -0.00025 0.00257 -0.00053 hccl3 -0.00768 0.03411 -0.00022 0.00218 -0.00044 CO -0.02108 0.02612 0.01771 0.01596 0.01781 ho hccl1 hccl2 hccl3 CO ho 0.48771 hccl1 -0.00314 0.30922 hccl2 -0.00297 -0.03808 0.27514 hccl3 -0.00224 -0.02742 -0.04367 0.30057 CO -0.02120 -0.04035 -0.04817 -0.04440 0.11581 Eigenvalues --- -0.01991 -0.00196 0.09229 0.16127 0.18189 Eigenvalues --- 0.22273 0.23008 0.27055 0.39877 0.39878 Eigenvalues --- 0.41838 0.45548 0.49381 0.67036 0.73521 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 -0.00329 -0.38499 -0.01469 -0.00071 0.05321 hoxc ccl ch1 ch2 ch3 1 -0.10058 0.63705 0.01496 0.02067 0.01486 ho hccl1 hccl2 hccl3 CO 1 -0.01429 -0.21399 -0.24519 -0.25255 -0.51186 RFO step: Lambda0=2.857964180D-02 Lambda=-4.48499770D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.60784 -0.00324 0.00000 0.00256 0.00256 1.61039 hox 0.50878 -0.00098 0.00000 0.18071 0.18071 0.68949 hcclh1 2.06748 0.00126 0.00000 0.00252 0.00252 2.07000 hcclh2 -2.11226 0.00213 0.00000 -0.00032 -0.00032 -2.11258 ocxcl 3.12641 0.00116 0.00000 -0.00883 -0.00883 3.11758 hoxc 2.00813 -0.00011 0.00000 -0.18855 -0.18855 1.81958 ccl 4.48870 0.01987 0.00000 -0.11295 -0.11295 4.37574 ch1 2.03665 -0.00357 0.00000 -0.00425 -0.00425 2.03240 ch2 2.03627 -0.00235 0.00000 -0.00402 -0.00402 2.03226 ch3 2.03667 -0.00356 0.00000 -0.00391 -0.00391 2.03276 ho 1.80751 0.00659 0.00000 0.00422 0.00422 1.81172 hccl1 1.54330 -0.01512 0.00000 0.02516 0.02516 1.56846 hccl2 1.48917 -0.01218 0.00000 0.03888 0.03888 1.52805 hccl3 1.53372 -0.01385 0.00000 0.04176 0.04176 1.57548 CO 3.54014 -0.02864 0.00000 0.07062 0.07062 3.61076 Item Value Threshold Converged? Maximum Force 0.028643 0.000450 NO RMS Force 0.011187 0.000300 NO Maximum Displacement 0.188553 0.001800 NO RMS Displacement 0.077460 0.001200 NO Predicted change in Energy=-5.228151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 2.315544( 1) 3 3 H 1 1.075500( 2) 2 89.866( 9) 4 4 H 1 1.075424( 3) 2 87.551( 10) 3 118.603( 16) 0 5 5 H 1 1.075690( 4) 2 90.268( 11) 3 -121.042( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 1.910732( 6) 6 92.269( 13) 2 178.624( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.958723( 8) 8 39.505( 15) 1 104.254( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.315544 3 1 1.075497 0.000000 0.002513 4 1 -0.514368 -0.943318 0.045960 5 1 -0.554687 0.921632 -0.005037 6 -1 -1.000000 0.000000 0.000000 7 8 0.075639 -0.045841 -1.908684 8 -1 -0.923577 -0.046791 -1.948259 9 1 -0.657559 -0.641084 -2.073773 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.315544 0.000000 3 H 1.075500 2.550844 0.000000 4 H 1.075424 2.511062 1.849164 0.000000 5 H 1.075690 2.557768 1.872688 1.866083 0.000000 6 X 1.000000 2.522250 2.075498 1.061980 1.023588 7 O 1.910732 4.225154 2.157427 2.230294 2.226474 8 X 2.156594 4.362935 2.793564 2.224438 2.202279 9 H 2.268019 4.484359 2.779467 2.145955 2.594674 6 7 8 9 6 X 0.000000 7 O 2.191387 0.000000 8 X 1.950319 1.000000 0.000000 9 H 2.197451 0.958723 0.663101 0.000000 Interatomic angles: Cl2-C1-H3= 89.8661 Cl2-C1-H4= 87.5506 H3-C1-H4=118.5674 Cl2-C1-H5= 90.2683 H3-C1-H5=121.042 H4-C1-H5=120.338 Cl2-C1-X6= 90. H3-C1-X6=179.8661 H4-C1-X6= 61.426 H5-C1-X6= 58.9586 Cl2-C1-O7=177.3469 H3-C1-O7= 87.8651 H4-C1-O7= 92.3258 H5-C1-O7= 92.0798 X6-C1-O7= 92.2687 C1-O7-X8= 90. C1-O7-H9= 99.0116 X8-O7-H9= 39.5048 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.629511 -0.030602 0.032652 2 17 -1.685349 0.009010 -0.007340 3 1 0.624736 -0.857289 -0.655289 4 1 0.607492 0.968721 -0.364092 5 1 0.613393 -0.193578 1.095802 6 8 2.538582 -0.092087 -0.017991 7 1 2.719581 0.849286 -0.003626 ---------------------------------------------------------- Rotational constants (GHZ): 115.8153024 2.3288373 2.3205915 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.1965057914 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.933D-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) = -574.568662903 A.U. after 12 cycles Convg = 0.2456D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37327557 words. Actual scratch disk usage= 36863261 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 = 0.2209338391D-01 E2= -0.7279025082D-01 alpha-beta T2 = 0.1295548299D+00 E2= -0.4672395817D+00 beta-beta T2 = 0.2209338391D-01 E2= -0.7279025082D-01 ANorm= 0.1083393556D+01 E2 = -0.6128200833D+00 EUMP2 = -0.57518148298617D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 2.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003845820 -0.003144598 -0.059540813 2 17 -0.000498157 0.000594955 0.018824444 3 1 -0.002426319 0.001815706 0.007037545 4 1 0.000013374 0.001441358 0.006443442 5 1 0.001799322 -0.001523277 0.006074708 6 8 0.000259014 0.002772446 0.023968804 7 1 -0.002993054 -0.001956589 -0.002808130 ------------------------------------------------------------------- Cartesian Forces: Max 0.059540813 RMS 0.014916346 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.018824( 1) 3 H 1 -0.002410( 2) 2 -0.014315( 9) 4 H 1 -0.000995( 3) 2 -0.013193( 10) 3 0.001377( 16) 0 5 H 1 -0.002261( 4) 2 -0.012327( 11) 3 0.001537( 17) 0 X 1 0.000000( 5) 2 -0.003880( 12) 3 0.000776( 18) 0 6 O 1 -0.021266( 6) 6 -0.003897( 13) 2 0.003658( 19) 0 X 7 0.000000( 7) 1 0.002940( 14) 6 0.000827( 20) 0 7 H 7 0.003987( 8) 8 -0.000077( 15) 1 0.002518( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.021265796 RMS 0.008250498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 5 6 4 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60680 hox -0.00479 0.10452 hcclh1 -0.03260 0.00256 0.33257 hcclh2 0.04249 0.00863 -0.14194 0.33257 ocxcl -0.00790 0.00858 0.03122 0.01302 0.54721 hoxc -0.00336 0.05271 0.00240 0.00054 0.00244 ccl 0.00047 0.01859 0.00134 -0.00159 -0.00483 ch1 -0.00299 -0.00798 -0.00187 -0.00292 -0.00214 ch2 -0.00295 -0.00597 -0.00146 -0.00255 -0.00263 ch3 -0.00296 -0.00788 -0.00187 -0.00287 -0.00209 ho 0.00465 0.01381 0.00236 0.00420 0.00373 hccl1 0.17095 -0.02475 -0.04510 0.04740 0.02649 hccl2 -0.06550 -0.03013 -0.00759 -0.03748 -0.10782 hccl3 -0.06500 -0.02898 0.04181 -0.00080 0.16306 CO -0.00367 -0.04197 -0.00559 -0.00426 0.00537 hoxc ccl ch1 ch2 ch3 hoxc 0.02430 ccl 0.00822 0.05139 ch1 -0.00505 -0.00186 0.40562 ch2 -0.00282 -0.00248 0.00557 0.40321 ch3 -0.00441 -0.00204 0.00691 0.00563 0.40575 ho 0.00631 -0.00063 -0.00804 -0.00645 -0.00804 hccl1 -0.01839 0.03240 -0.00003 0.00220 -0.00015 hccl2 -0.01023 0.03367 0.00030 0.00311 0.00014 hccl3 -0.00819 0.03400 -0.00029 0.00215 -0.00039 CO -0.02265 0.02905 0.01603 0.01445 0.01624 ho hccl1 hccl2 hccl3 CO ho 0.48679 hccl1 -0.00241 0.31120 hccl2 -0.00346 -0.03701 0.27374 hccl3 -0.00174 -0.02573 -0.04336 0.30183 CO -0.01755 -0.03951 -0.04451 -0.04295 0.10890 Eigenvalues --- -0.02134 -0.00210 0.09261 0.15888 0.18007 Eigenvalues --- 0.22270 0.22968 0.26949 0.39877 0.39878 Eigenvalues --- 0.41731 0.45547 0.49162 0.66963 0.73481 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 0.00021 -0.37095 -0.01376 0.00135 0.05300 hoxc ccl ch1 ch2 ch3 1 -0.12439 0.64099 0.01348 0.01927 0.01407 ho hccl1 hccl2 hccl3 CO 1 -0.00866 -0.21083 -0.23756 -0.24669 -0.52008 RFO step: Lambda0=2.315190102D-02 Lambda=-2.51820548D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.61039 -0.00390 0.00000 -0.00283 -0.00283 1.60756 hox 0.68949 -0.00008 0.00000 -0.05304 -0.05304 0.63644 hcclh1 2.07000 0.00138 0.00000 0.00406 0.00406 2.07407 hcclh2 -2.11258 0.00154 0.00000 0.00312 0.00312 -2.10946 ocxcl 3.11758 0.00366 0.00000 -0.00538 -0.00538 3.11220 hoxc 1.81958 0.00252 0.00000 0.26584 0.26584 2.08542 ccl 4.37574 0.01882 0.00000 -0.09232 -0.09232 4.28342 ch1 2.03240 -0.00241 0.00000 -0.00212 -0.00212 2.03028 ch2 2.03226 -0.00100 0.00000 -0.00316 -0.00316 2.02909 ch3 2.03276 -0.00226 0.00000 -0.00252 -0.00252 2.03024 ho 1.81172 0.00399 0.00000 0.00248 0.00248 1.81421 hccl1 1.56846 -0.01431 0.00000 0.03176 0.03176 1.60022 hccl2 1.52805 -0.01319 0.00000 0.02764 0.02764 1.55569 hccl3 1.57548 -0.01233 0.00000 0.02656 0.02656 1.60203 CO 3.61076 -0.02127 0.00000 0.07365 0.07365 3.68441 Item Value Threshold Converged? Maximum Force 0.021266 0.000450 NO RMS Force 0.009676 0.000300 NO Maximum Displacement 0.265842 0.001800 NO RMS Displacement 0.077460 0.001200 NO Predicted change in Energy= 2.335659D-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 Cl 1 2.266691( 1) 3 3 H 1 1.074378( 2) 2 91.686( 9) 4 4 H 1 1.073749( 3) 2 89.134( 10) 3 118.835( 16) 0 5 5 H 1 1.074355( 4) 2 91.790( 11) 3 -120.863( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 1.949704( 6) 6 92.107( 13) 2 178.316( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.960037( 8) 8 36.466( 15) 1 119.486( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.266691 3 1 1.073913 0.000000 -0.031607 4 1 -0.517803 -0.940507 0.016222 5 1 -0.550866 0.921770 -0.033556 6 -1 -1.000000 0.000000 0.000000 7 8 0.071666 -0.057262 -1.947544 8 -1 -0.927658 -0.058342 -1.984286 9 1 -0.689564 -0.562814 -2.241851 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.266691 0.000000 3 H 1.074378 2.536821 0.000000 4 H 1.073749 2.493449 1.849433 0.000000 5 H 1.074355 2.538552 1.868039 1.863236 0.000000 6 X 1.000000 2.477476 2.074154 1.057039 1.025918 7 O 1.949704 4.215234 2.163006 2.232482 2.238169 8 X 2.191197 4.351409 2.796899 2.224461 2.215387 9 H 2.412085 4.595564 2.883017 2.295876 2.664544 6 7 8 9 6 X 0.000000 7 O 2.223663 0.000000 8 X 1.986461 1.000000 0.000000 9 H 2.332172 0.960037 0.614427 0.000000 Interatomic angles: Cl2-C1-H3= 91.6858 Cl2-C1-H4= 89.1344 H3-C1-H4=118.8471 Cl2-C1-H5= 91.7898 H3-C1-H5=120.7705 H4-C1-H5=120.3126 Cl2-C1-X6= 90. H3-C1-X6=178.3142 H4-C1-X6= 61.1683 H5-C1-X6= 59.1534 Cl2-C1-O7=177.3032 H3-C1-O7= 86.2084 H4-C1-O7= 90.4063 H5-C1-O7= 90.7361 X6-C1-O7= 92.1065 C1-O7-X8= 90. C1-O7-H9=107.01 X8-O7-H9= 36.4656 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.589410 -0.029609 0.033719 2 17 -1.676546 0.010406 -0.007883 3 1 0.616257 -0.921639 -0.564486 4 1 0.599069 0.924670 -0.458415 5 1 0.602274 -0.086632 1.106483 6 8 2.537441 -0.091568 -0.018019 7 1 2.847698 0.816896 -0.007746 ---------------------------------------------------------- Rotational constants (GHZ): 117.5067489 2.3402092 2.3323752 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.3737937876 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) = -574.564783005 A.U. after 11 cycles Convg = 0.8794D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37299681 words. Actual scratch disk usage= 36835660 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 = 0.2218696754D-01 E2= -0.7284267613D-01 alpha-beta T2 = 0.1295309679D+00 E2= -0.4669119896D+00 beta-beta T2 = 0.2218696754D-01 E2= -0.7284267613D-01 ANorm= 0.1083468921D+01 E2 = -0.6125973419D+00 EUMP2 = -0.57517738034737D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000505224 -0.005125644 -0.048150015 2 17 -0.000044462 0.001012372 0.015941196 3 1 -0.001265564 0.001305651 0.004702926 4 1 -0.000099712 0.000613613 0.005548523 5 1 0.001213870 -0.000683941 0.004619371 6 8 0.004189773 0.004544751 0.015607660 7 1 -0.003488681 -0.001666802 0.001730340 ------------------------------------------------------------------- Cartesian Forces: Max 0.048150015 RMS 0.011911834 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.015941( 1) 3 H 1 -0.001403( 2) 2 -0.009469( 9) 4 H 1 -0.000406( 3) 2 -0.011272( 10) 3 0.000778( 16) 0 5 H 1 -0.001353( 4) 2 -0.009297( 11) 3 0.001402( 17) 0 X 1 0.000000( 5) 2 0.000499( 12) 3 0.000470( 18) 0 6 O 1 -0.017378( 6) 6 0.000485( 13) 2 0.006136( 19) 0 X 7 0.000000( 7) 1 -0.004455( 14) 6 0.000709( 20) 0 7 H 7 0.003114( 8) 8 -0.002810( 15) 1 -0.002608( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017377553 RMS 0.006721968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 8 7 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60693 hox -0.00322 0.09830 hcclh1 -0.03269 0.00193 0.33256 hcclh2 0.04243 0.00869 -0.14194 0.33256 ocxcl -0.00783 0.00582 0.03110 0.01297 0.54781 hoxc -0.00932 0.05321 0.00335 0.00039 0.00132 ccl 0.00188 0.01825 0.00160 -0.00150 -0.00043 ch1 -0.00296 -0.00803 -0.00187 -0.00292 -0.00197 ch2 -0.00291 -0.00666 -0.00147 -0.00256 -0.00242 ch3 -0.00292 -0.00817 -0.00188 -0.00288 -0.00191 ho 0.00463 0.01447 0.00236 0.00420 0.00354 hccl1 0.17048 -0.02243 -0.04517 0.04733 0.02530 hccl2 -0.06586 -0.02690 -0.00762 -0.03750 -0.10942 hccl3 -0.06536 -0.02853 0.04169 -0.00085 0.16164 CO -0.00493 -0.04615 -0.00583 -0.00435 0.00264 hoxc ccl ch1 ch2 ch3 hoxc 0.04184 ccl 0.01129 0.05161 ch1 -0.00557 -0.00137 0.40564 ch2 -0.00262 -0.00165 0.00562 0.40327 ch3 -0.00467 -0.00144 0.00694 0.00568 0.40579 ho 0.00581 -0.00129 -0.00808 -0.00650 -0.00808 hccl1 -0.02384 0.03268 -0.00018 0.00200 -0.00032 hccl2 -0.01381 0.03101 0.00006 0.00274 -0.00013 hccl3 -0.01104 0.03436 -0.00043 0.00188 -0.00057 CO -0.02123 0.03304 0.01582 0.01404 0.01596 ho hccl1 hccl2 hccl3 CO ho 0.48684 hccl1 -0.00224 0.31076 hccl2 -0.00315 -0.03645 0.27548 hccl3 -0.00152 -0.02590 -0.04256 0.30161 CO -0.01728 -0.04091 -0.04418 -0.04469 0.10365 Eigenvalues --- -0.02666 0.00946 0.09358 0.15935 0.18024 Eigenvalues --- 0.22270 0.22969 0.26955 0.39877 0.39879 Eigenvalues --- 0.41738 0.45547 0.49172 0.66968 0.73492 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 -0.00276 -0.37512 -0.01416 0.00186 0.04174 hoxc ccl ch1 ch2 ch3 1 -0.13494 0.62203 0.01249 0.01678 0.01268 ho hccl1 hccl2 hccl3 CO 1 -0.00733 -0.20811 -0.22820 -0.24192 -0.54556 RFO step: Lambda0=1.747827745D-02 Lambda=-1.30317652D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.60756 0.00048 0.00000 0.00161 0.00161 1.60917 hox 0.63644 -0.00281 0.00000 0.17383 0.17383 0.81027 hcclh1 2.07407 0.00078 0.00000 0.00491 0.00491 2.07898 hcclh2 -2.10946 0.00140 0.00000 0.00022 0.00022 -2.10924 ocxcl 3.11220 0.00614 0.00000 -0.00723 -0.00723 3.10497 hoxc 2.08542 -0.00261 0.00000 -0.05428 -0.05428 2.03114 ccl 4.28342 0.01594 0.00000 -0.16639 -0.16639 4.11704 ch1 2.03028 -0.00140 0.00000 -0.00478 -0.00478 2.02550 ch2 2.02909 -0.00041 0.00000 -0.00446 -0.00446 2.02463 ch3 2.03024 -0.00135 0.00000 -0.00456 -0.00456 2.02568 ho 1.81421 0.00311 0.00000 0.00352 0.00352 1.81772 hccl1 1.60022 -0.00947 0.00000 0.04640 0.04640 1.64662 hccl2 1.55569 -0.01127 0.00000 0.05504 0.05504 1.61073 hccl3 1.60203 -0.00930 0.00000 0.06017 0.06017 1.66220 CO 3.68441 -0.01738 0.00000 0.14211 0.14211 3.82652 Item Value Threshold Converged? Maximum Force 0.017378 0.000450 NO RMS Force 0.007866 0.000300 NO Maximum Displacement 0.173829 0.001800 NO RMS Displacement 0.077460 0.001200 NO Predicted change in Energy= 9.009096D-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 Cl 1 2.178643( 1) 3 3 H 1 1.071847( 2) 2 94.344( 9) 4 4 H 1 1.071388( 3) 2 92.288( 10) 3 119.117( 16) 0 5 5 H 1 1.071941( 4) 2 95.237( 11) 3 -120.850( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.024906( 6) 6 92.199( 13) 2 177.902( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.961897( 8) 8 46.425( 15) 1 116.376( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.178643 3 1 1.068767 0.000000 -0.081188 4 1 -0.520910 -0.935252 -0.042775 5 1 -0.547395 0.916430 -0.097844 6 -1 -1.000000 0.000000 0.000000 7 8 0.077693 -0.074083 -2.022058 8 -1 -0.921571 -0.075488 -2.060401 9 1 -0.572977 -0.710249 -2.333776 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.178643 0.000000 3 H 1.071847 2.499821 0.000000 4 H 1.071388 2.465917 1.844789 0.000000 5 H 1.071941 2.514334 1.857984 1.852690 0.000000 6 X 1.000000 2.397183 2.070360 1.051691 1.026775 7 O 2.024906 4.202073 2.180526 2.239977 2.252654 8 X 2.258372 4.338720 2.807922 2.229470 2.230592 9 H 2.505847 4.603769 2.876444 2.302612 2.765164 6 7 8 9 6 X 0.000000 7 O 2.292516 0.000000 8 X 2.063274 1.000000 0.000000 9 H 2.476553 0.961897 0.774063 0.000000 Interatomic angles: Cl2-C1-H3= 94.3441 Cl2-C1-H4= 92.2882 H3-C1-H4=118.8017 Cl2-C1-H5= 95.2371 H3-C1-H5=120.1508 H4-C1-H5=119.628 Cl2-C1-X6= 90. H3-C1-X6=175.6559 H4-C1-X6= 60.9088 H5-C1-X6= 59.2923 Cl2-C1-O7=176.961 H3-C1-O7= 83.4599 H4-C1-O7= 86.9532 H5-C1-O7= 87.6917 X6-C1-O7= 92.1989 C1-O7-X8= 90. C1-O7-H9=108.775 X8-O7-H9= 46.4252 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.521488 -0.038208 0.039300 2 17 -1.655996 0.013149 -0.009813 3 1 0.602083 -0.790870 -0.719553 4 1 0.595010 0.991984 -0.245606 5 1 0.589673 -0.307902 1.074517 6 8 2.544846 -0.087750 -0.022425 7 1 2.877480 0.814497 0.001069 ---------------------------------------------------------- Rotational constants (GHZ): 118.2011081 2.3684069 2.3604014 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.9537359741 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.531D-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) = -574.557755401 A.U. after 12 cycles Convg = 0.5387D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37299681 words. Actual scratch disk usage= 36835663 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 = 0.2241802987D-01 E2= -0.7319210980D-01 alpha-beta T2 = 0.1300678613D+00 E2= -0.4677003539D+00 beta-beta T2 = 0.2241802987D-01 E2= -0.7319210980D-01 ANorm= 0.1083929851D+01 E2 = -0.6140845735D+00 EUMP2 = -0.57517183997493D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313481 -0.005462090 -0.026061423 2 17 -0.000143424 0.001520378 0.010535839 3 1 0.000613723 0.000746377 0.002187316 4 1 -0.000815757 -0.001101629 0.003825504 5 1 -0.000078865 0.001077556 0.002252418 6 8 0.002453037 0.004288077 0.005795703 7 1 -0.001715233 -0.001068668 0.001464644 ------------------------------------------------------------------- Cartesian Forces: Max 0.026061423 RMS 0.006601455 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.010536( 1) 3 H 1 0.000446( 2) 2 -0.004512( 9) 4 H 1 0.001206( 3) 2 -0.007849( 10) 3 0.000357( 16) 0 5 H 1 0.000756( 4) 2 -0.004722( 11) 3 0.000978( 17) 0 X 1 0.000000( 5) 2 0.001074( 12) 3 0.000172( 18) 0 6 O 1 -0.007340( 6) 6 0.001067( 13) 2 0.008895( 19) 0 X 7 0.000000( 7) 1 -0.002837( 14) 6 0.000552( 20) 0 7 H 7 0.001392( 8) 8 -0.001755( 15) 1 -0.002413( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010535839 RMS 0.004214954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 5 6 4 7 9 8 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60595 hox -0.00508 0.09713 hcclh1 -0.03253 0.00184 0.33256 hcclh2 0.04253 0.00831 -0.14196 0.33255 ocxcl -0.00917 -0.00014 0.03123 0.01317 0.54620 hoxc -0.00699 0.05336 0.00317 0.00050 0.00460 ccl 0.00704 0.01817 0.00151 -0.00121 0.01041 ch1 -0.00353 -0.00890 -0.00185 -0.00284 -0.00280 ch2 -0.00347 -0.00771 -0.00145 -0.00248 -0.00321 ch3 -0.00347 -0.00931 -0.00187 -0.00281 -0.00269 ho 0.00565 0.01392 0.00226 0.00408 0.00523 hccl1 0.17127 -0.02646 -0.04512 0.04728 0.02562 hccl2 -0.06390 -0.02820 -0.00773 -0.03774 -0.10754 hccl3 -0.06448 -0.03209 0.04169 -0.00097 0.16182 CO -0.00915 -0.05033 -0.00569 -0.00436 -0.00677 hoxc ccl ch1 ch2 ch3 hoxc 0.03955 ccl 0.00806 0.04978 ch1 -0.00482 0.00053 0.40540 ch2 -0.00192 0.00050 0.00537 0.40302 ch3 -0.00392 0.00068 0.00673 0.00546 0.40561 ho 0.00542 -0.00233 -0.00751 -0.00594 -0.00756 hccl1 -0.02239 0.03749 -0.00040 0.00176 -0.00068 hccl2 -0.01461 0.02912 0.00060 0.00324 0.00022 hccl3 -0.01036 0.03782 -0.00057 0.00171 -0.00088 CO -0.01775 0.04177 0.01360 0.01164 0.01357 ho hccl1 hccl2 hccl3 CO ho 0.48582 hccl1 -0.00229 0.31179 hccl2 -0.00470 -0.03621 0.27341 hccl3 -0.00190 -0.02545 -0.04297 0.30151 CO -0.01495 -0.04402 -0.04124 -0.04703 0.08983 Eigenvalues --- -0.04189 0.00846 0.09370 0.15758 0.17918 Eigenvalues --- 0.22263 0.22877 0.26917 0.39877 0.39879 Eigenvalues --- 0.41654 0.45546 0.48981 0.66863 0.73450 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 -0.00928 -0.40546 -0.01287 0.00332 0.01698 hoxc ccl ch1 ch2 ch3 1 -0.04467 0.59639 0.00772 0.01026 0.00670 ho hccl1 hccl2 hccl3 CO 1 -0.00593 -0.20632 -0.22056 -0.23480 -0.57514 RFO step: Lambda0=4.961729256D-03 Lambda=-1.80696850D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.60917 0.00107 0.00000 0.00351 0.00351 1.61269 hox 0.81027 -0.00176 0.00000 0.18876 0.18876 0.99903 hcclh1 2.07898 0.00036 0.00000 0.00220 0.00220 2.08118 hcclh2 -2.10924 0.00098 0.00000 -0.00123 -0.00123 -2.11047 ocxcl 3.10497 0.00890 0.00000 0.00898 0.00898 3.11395 hoxc 2.03114 -0.00241 0.00000 -0.18576 -0.18576 1.84538 ccl 4.11704 0.01054 0.00000 -0.07709 -0.07709 4.03995 ch1 2.02550 0.00045 0.00000 -0.00076 -0.00076 2.02473 ch2 2.02463 0.00121 0.00000 0.00115 0.00115 2.02578 ch3 2.02568 0.00076 0.00000 0.00042 0.00042 2.02609 ho 1.81772 0.00139 0.00000 0.00168 0.00168 1.81941 hccl1 1.64662 -0.00451 0.00000 0.02308 0.02308 1.66969 hccl2 1.61073 -0.00785 0.00000 0.03003 0.03003 1.64077 hccl3 1.66220 -0.00472 0.00000 0.03326 0.03326 1.69546 CO 3.82652 -0.00734 0.00000 0.10618 0.10618 3.93270 Item Value Threshold Converged? Maximum Force 0.010536 0.000450 NO RMS Force 0.004923 0.000300 NO Maximum Displacement 0.188759 0.001800 NO RMS Displacement 0.077460 0.001200 NO Predicted change in Energy= 5.162969D-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 Cl 1 2.137850( 1) 3 3 H 1 1.071442( 2) 2 95.666( 9) 4 4 H 1 1.071997( 3) 2 94.009( 10) 3 119.243( 16) 0 5 5 H 1 1.072162( 4) 2 97.143( 11) 3 -120.921( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.081093( 6) 6 92.400( 13) 2 178.416( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.962789( 8) 8 57.240( 15) 1 105.732( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.137850 3 1 1.066207 0.000000 -0.105792 4 1 -0.522402 -0.933090 -0.074946 5 1 -0.546660 0.912645 -0.133318 6 -1 -1.000000 0.000000 0.000000 7 8 0.087154 -0.057459 -2.078474 8 -1 -0.911969 -0.058616 -2.120336 9 1 -0.424177 -0.843150 -2.298004 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.137850 0.000000 3 H 1.071442 2.484094 0.000000 4 H 1.071997 2.457647 1.842630 0.000000 5 H 1.072162 2.507980 1.853380 1.846817 0.000000 6 X 1.000000 2.360170 2.068913 1.050892 1.027721 7 O 2.081093 4.217615 2.203026 2.269892 2.264167 8 X 2.308885 4.355143 2.824005 2.258337 2.241660 9 H 2.484281 4.535154 2.781715 2.227043 2.789925 6 7 8 9 6 X 0.000000 7 O 2.346328 0.000000 8 X 2.122972 1.000000 0.000000 9 H 2.514617 0.962789 0.940745 0.000000 Interatomic angles: Cl2-C1-H3= 95.6665 Cl2-C1-H4= 94.009 H3-C1-H4=118.5569 Cl2-C1-H5= 97.143 H3-C1-H5=119.6762 H4-C1-H5=118.9313 Cl2-C1-X6= 90. H3-C1-X6=174.3335 H4-C1-X6= 60.8357 H5-C1-X6= 59.345 Cl2-C1-O7=177.1248 H3-C1-O7= 81.9355 H4-C1-O7= 85.7879 H5-C1-O7= 85.4497 X6-C1-O7= 92.4002 C1-O7-X8= 90. C1-O7-H9=103.1804 X8-O7-H9= 57.2403 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.487132 -0.040147 0.037170 2 17 -1.649549 0.012789 -0.009632 3 1 0.598789 -0.604749 -0.866570 4 1 0.589537 1.025963 -0.008677 5 1 0.587606 -0.530559 0.985291 6 8 2.566827 -0.088741 -0.021652 7 1 2.808995 0.842744 0.003887 ---------------------------------------------------------- Rotational constants (GHZ): 117.3134666 2.3658204 2.3571783 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 89.0641557178 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.420D-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) = -574.554928879 A.U. after 12 cycles Convg = 0.5909D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37299681 words. Actual scratch disk usage= 36835650 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 = 0.2254112967D-01 E2= -0.7338137280D-01 alpha-beta T2 = 0.1306421160D+00 E2= -0.4685406028D+00 beta-beta T2 = 0.2254112967D-01 E2= -0.7338137280D-01 ANorm= 0.1084308247D+01 E2 = -0.6153033484D+00 EUMP2 = -0.57517023222764D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001728245 -0.003604090 -0.015527216 2 17 -0.000568824 0.001407634 0.007002382 3 1 0.000763141 0.000701728 0.001447978 4 1 -0.000932003 -0.001144623 0.002358114 5 1 -0.000208816 0.001176658 0.001392344 6 8 -0.000607220 0.001522769 0.004545401 7 1 -0.000174523 -0.000060075 -0.001219004 ------------------------------------------------------------------- Cartesian Forces: Max 0.015527216 RMS 0.004068199 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.007002( 1) 3 H 1 0.000616( 2) 2 -0.003070( 9) 4 H 1 0.001286( 3) 2 -0.004971( 10) 3 0.000513( 16) 0 5 H 1 0.000935( 4) 2 -0.003080( 11) 3 0.000855( 17) 0 X 1 0.000000( 5) 2 -0.001417( 12) 3 0.000045( 18) 0 6 O 1 -0.003395( 6) 6 -0.001418( 13) 2 0.007169( 19) 0 X 7 0.000000( 7) 1 0.001100( 14) 6 0.000306( 20) 0 7 H 7 0.000420( 8) 8 0.000003( 15) 1 0.001774( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007168884 RMS 0.002829521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 6 7 8 10 9 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60595 hox -0.00272 0.09491 hcclh1 -0.03249 0.00138 0.33255 hcclh2 0.04254 0.00777 -0.14197 0.33254 ocxcl -0.00946 -0.00460 0.03124 0.01328 0.54525 hoxc -0.00901 0.05043 0.00353 0.00078 0.00823 ccl 0.00597 0.01581 0.00168 -0.00091 0.01429 ch1 -0.00366 -0.00949 -0.00185 -0.00280 -0.00315 ch2 -0.00360 -0.00874 -0.00146 -0.00244 -0.00361 ch3 -0.00360 -0.01020 -0.00188 -0.00277 -0.00306 ho 0.00587 0.01389 0.00222 0.00399 0.00593 hccl1 0.17175 -0.02580 -0.04512 0.04714 0.02563 hccl2 -0.06310 -0.02705 -0.00780 -0.03798 -0.10701 hccl3 -0.06383 -0.03171 0.04166 -0.00115 0.16164 CO -0.00819 -0.05125 -0.00585 -0.00460 -0.01134 hoxc ccl ch1 ch2 ch3 hoxc 0.04459 ccl 0.01297 0.05286 ch1 -0.00432 0.00125 0.40529 ch2 -0.00104 0.00146 0.00525 0.40289 ch3 -0.00332 0.00163 0.00663 0.00535 0.40551 ho 0.00447 -0.00244 -0.00727 -0.00568 -0.00733 hccl1 -0.02461 0.03761 -0.00049 0.00166 -0.00083 hccl2 -0.01793 0.02816 0.00078 0.00341 0.00032 hccl3 -0.01263 0.03781 -0.00066 0.00158 -0.00106 CO -0.01985 0.04168 0.01259 0.01035 0.01234 ho hccl1 hccl2 hccl3 CO ho 0.48535 hccl1 -0.00253 0.31241 hccl2 -0.00547 -0.03590 0.27292 hccl3 -0.00219 -0.02485 -0.04271 0.30206 CO -0.01419 -0.04358 -0.03933 -0.04659 0.08680 Eigenvalues --- -0.04108 0.01237 0.09439 0.15677 0.17873 Eigenvalues --- 0.22263 0.22825 0.26877 0.39877 0.39879 Eigenvalues --- 0.41622 0.45546 0.48903 0.66828 0.73450 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 0.00526 0.37178 0.01422 -0.00075 -0.00633 hoxc ccl ch1 ch2 ch3 1 0.14752 -0.58746 -0.00519 -0.00725 -0.00346 ho hccl1 hccl2 hccl3 CO 1 0.00616 0.21118 0.22180 0.22979 0.58984 RFO step: Lambda0=1.640646551D-03 Lambda=-3.84388234D-04. Linear search not attempted -- option 19 set. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.61269 -0.00142 0.00000 -0.00141 -0.00141 1.61128 hox 0.99903 0.00000 0.00000 0.07600 0.07600 1.07503 hcclh1 2.08118 0.00051 0.00000 0.00503 0.00503 2.08621 hcclh2 -2.11047 0.00086 0.00000 0.00291 0.00291 -2.10756 ocxcl 3.11395 0.00717 0.00000 0.01302 0.01302 3.12698 hoxc 1.84538 0.00177 0.00000 0.08296 0.08296 1.92834 ccl 4.03995 0.00700 0.00000 -0.09287 -0.09287 3.94708 ch1 2.02473 0.00062 0.00000 0.00060 0.00060 2.02533 ch2 2.02578 0.00129 0.00000 0.00158 0.00158 2.02736 ch3 2.02609 0.00093 0.00000 0.00161 0.00161 2.02770 ho 1.81941 0.00042 0.00000 0.00190 0.00190 1.82131 hccl1 1.66969 -0.00307 0.00000 0.03958 0.03958 1.70928 hccl2 1.64077 -0.00497 0.00000 0.03908 0.03908 1.67984 hccl3 1.69546 -0.00308 0.00000 0.03389 0.03389 1.72935 CO 3.93270 -0.00340 0.00000 0.12909 0.12909 4.06179 Item Value Threshold Converged? Maximum Force 0.007169 0.000450 NO RMS Force 0.003315 0.000300 NO Maximum Displacement 0.129094 0.001800 NO RMS Displacement 0.053169 0.001200 NO Predicted change in Energy= 5.973871D-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 Cl 1 2.088704( 1) 3 3 H 1 1.071761( 2) 2 97.934( 9) 4 4 H 1 1.072831( 3) 2 96.248( 10) 3 119.531( 16) 0 5 5 H 1 1.073015( 4) 2 99.085( 11) 3 -120.754( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.149407( 6) 6 92.319( 13) 2 179.163( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963795( 8) 8 61.595( 15) 1 110.486( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.088704 3 1 1.061501 0.000000 -0.147945 4 1 -0.525652 -0.927914 -0.116758 5 1 -0.541807 0.910550 -0.169421 6 -1 -1.000000 0.000000 0.000000 7 8 0.086982 -0.031384 -2.147417 8 -1 -0.912199 -0.031976 -2.187881 9 1 -0.359121 -0.830048 -2.450781 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.088704 0.000000 3 H 1.071761 2.475760 0.000000 4 H 1.072831 2.449775 1.838763 0.000000 5 H 1.073015 2.494351 1.843952 1.839289 0.000000 6 X 1.000000 2.315747 2.066803 1.048648 1.033318 7 O 2.149407 4.237131 2.224536 2.302751 2.279273 8 X 2.370644 4.372906 2.838635 2.289470 2.258257 9 H 2.612332 4.628701 2.830230 2.342002 2.875354 6 7 8 9 6 X 0.000000 7 O 2.407055 0.000000 8 X 2.189875 1.000000 0.000000 9 H 2.665714 0.963795 1.005948 0.000000 Interatomic angles: Cl2-C1-H3= 97.9344 Cl2-C1-H4= 96.248 H3-C1-H4=118.0507 Cl2-C1-H5= 99.0846 H3-C1-H5=118.5751 H4-C1-H5=117.9938 Cl2-C1-X6= 90. H3-C1-X6=172.0656 H4-C1-X6= 60.6616 H5-C1-X6= 59.6727 Cl2-C1-O7=177.5343 H3-C1-O7= 79.7472 H4-C1-O7= 84.1726 H5-C1-O7= 82.8238 X6-C1-O7= 92.3193 C1-O7-X8= 90. C1-O7-H9=107.9289 X8-O7-H9= 61.5945 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.440128 -0.032366 0.031866 2 17 -1.647716 0.011773 -0.008715 3 1 0.595406 -0.542936 -0.897584 4 1 0.579017 1.031236 0.052554 5 1 0.580348 -0.576475 0.946002 6 8 2.588140 -0.091769 -0.017801 7 1 2.910513 0.816370 -0.001613 ---------------------------------------------------------- Rotational constants (GHZ): 119.4874719 2.3488564 2.3406237 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 89.0474800224 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.294D-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) = -574.554247433 A.U. after 12 cycles Convg = 0.5987D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37299681 words. Actual scratch disk usage= 36835737 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 = 0.2254244325D-01 E2= -0.7339025910D-01 alpha-beta T2 = 0.1305391157D+00 E2= -0.4686427454D+00 beta-beta T2 = 0.2254244325D-01 E2= -0.7339025910D-01 ANorm= 0.1084261962D+01 E2 = -0.6154232635D+00 EUMP2 = -0.57516967069671D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 3.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327634 -0.003135906 -0.000531291 2 17 -0.000324290 0.001476787 0.000805309 3 1 0.000907998 0.000198579 -0.000127033 4 1 -0.000489836 -0.000870626 0.000700116 5 1 -0.000254926 0.000852056 -0.000006388 6 8 -0.000245954 0.001095315 -0.000403891 7 1 0.000079374 0.000383794 -0.000436821 ------------------------------------------------------------------- Cartesian Forces: Max 0.003135906 RMS 0.000928004 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000805( 1) 3 H 1 0.000917( 2) 2 0.000001( 9) 4 H 1 0.000917( 3) 2 -0.001631( 10) 3 -0.000006( 16) 0 5 H 1 0.000853( 4) 2 -0.000263( 11) 3 0.000434( 17) 0 X 1 0.000000( 5) 2 -0.000400( 12) 3 -0.000029( 18) 0 6 O 1 0.000812( 6) 6 -0.000400( 13) 2 0.006931( 19) 0 X 7 0.000000( 7) 1 0.000411( 14) 6 0.000245( 20) 0 7 H 7 -0.000217( 8) 8 -0.000086( 15) 1 0.000870( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006931426 RMS 0.001633588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 7 8 9 11 10 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60597 hox -0.00152 0.09269 hcclh1 -0.03246 0.00119 0.33255 hcclh2 0.04255 0.00716 -0.14200 0.33252 ocxcl -0.00929 -0.01207 0.03081 0.01299 0.54317 hoxc -0.00976 0.05014 0.00370 0.00060 0.00235 ccl 0.00529 0.01502 0.00171 -0.00034 0.02254 ch1 -0.00365 -0.01037 -0.00191 -0.00283 -0.00331 ch2 -0.00358 -0.00978 -0.00152 -0.00247 -0.00385 ch3 -0.00358 -0.01111 -0.00193 -0.00280 -0.00330 ho 0.00588 0.01396 0.00223 0.00399 0.00578 hccl1 0.17200 -0.02549 -0.04513 0.04690 0.02223 hccl2 -0.06284 -0.02533 -0.00773 -0.03817 -0.11020 hccl3 -0.06355 -0.03134 0.04165 -0.00136 0.15862 CO -0.00724 -0.05253 -0.00599 -0.00541 -0.02272 hoxc ccl ch1 ch2 ch3 hoxc 0.04507 ccl 0.01417 0.05484 ch1 -0.00520 0.00233 0.40529 ch2 -0.00176 0.00260 0.00524 0.40286 ch3 -0.00407 0.00267 0.00662 0.00532 0.40549 ho 0.00481 -0.00267 -0.00729 -0.00570 -0.00734 hccl1 -0.02576 0.03722 -0.00093 0.00121 -0.00126 hccl2 -0.01731 0.02581 0.00034 0.00297 -0.00008 hccl3 -0.01336 0.03710 -0.00106 0.00117 -0.00144 CO -0.02267 0.04155 0.01113 0.00881 0.01093 ho hccl1 hccl2 hccl3 CO ho 0.48536 hccl1 -0.00244 0.31240 hccl2 -0.00534 -0.03509 0.27452 hccl3 -0.00211 -0.02470 -0.04186 0.30233 CO -0.01393 -0.04398 -0.03716 -0.04654 0.08381 Eigenvalues --- -0.04108 0.01220 0.09383 0.15694 0.17858 Eigenvalues --- 0.22258 0.22744 0.26837 0.39877 0.39879 Eigenvalues --- 0.41614 0.45543 0.48905 0.66734 0.73449 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 0.00214 0.36794 0.01425 0.00181 0.02749 hoxc ccl ch1 ch2 ch3 1 0.17771 -0.57477 -0.00026 -0.00203 0.00117 ho hccl1 hccl2 hccl3 CO 1 0.00531 0.21056 0.21960 0.21230 0.60336 RFO step: Lambda0=1.406922513D-07 Lambda=-1.55416290D-04. Linear search not attempted -- option 19 set. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.61128 -0.00040 0.00000 -0.00096 -0.00096 1.61032 hox 1.07503 -0.00009 0.00000 -0.01991 -0.01991 1.05512 hcclh1 2.08621 -0.00001 0.00000 -0.00004 -0.00004 2.08617 hcclh2 -2.10756 0.00043 0.00000 0.00119 0.00119 -2.10637 ocxcl 3.12698 0.00693 0.00000 0.01468 0.01468 3.14166 hoxc 1.92834 0.00087 0.00000 0.04191 0.04191 1.97025 ccl 3.94708 0.00081 0.00000 0.00242 0.00242 3.94950 ch1 2.02533 0.00092 0.00000 0.00213 0.00213 2.02747 ch2 2.02736 0.00092 0.00000 0.00191 0.00191 2.02927 ch3 2.02770 0.00085 0.00000 0.00181 0.00181 2.02951 ho 1.82131 -0.00022 0.00000 -0.00020 -0.00020 1.82111 hccl1 1.70928 0.00000 0.00000 0.00120 0.00120 1.71048 hccl2 1.67984 -0.00163 0.00000 0.00030 0.00030 1.68014 hccl3 1.72935 -0.00026 0.00000 -0.00807 -0.00807 1.72128 CO 4.06179 0.00081 0.00000 0.00683 0.00683 4.06862 Item Value Threshold Converged? Maximum Force 0.006931 0.000450 NO RMS Force 0.001926 0.000300 NO Maximum Displacement 0.041909 0.001800 NO RMS Displacement 0.012913 0.001200 NO Predicted change in Energy=-7.744418D-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 Cl 1 2.089988( 1) 3 3 H 1 1.072889( 2) 2 98.003( 9) 4 4 H 1 1.073843( 3) 2 96.265( 10) 3 119.529( 16) 0 5 5 H 1 1.073971( 4) 2 98.622( 11) 3 -120.686( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.153019( 6) 6 92.265( 13) 2 180.004( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963691( 8) 8 60.454( 15) 1 112.887( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.089988 3 1 1.062439 0.000000 -0.149381 4 1 -0.526097 -0.928778 -0.117183 5 1 -0.541890 0.913152 -0.161006 6 -1 -1.000000 0.000000 0.000000 7 8 0.085072 0.000149 -2.151338 8 -1 -0.914147 0.000152 -2.190851 9 1 -0.376895 -0.772196 -2.495967 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.089988 0.000000 3 H 1.072889 2.478618 0.000000 4 H 1.073843 2.451736 1.840411 0.000000 5 H 1.073971 2.488867 1.846037 1.842518 0.000000 6 X 1.000000 2.316905 2.067841 1.049259 1.034231 7 O 2.153019 4.242179 2.227797 2.318236 2.277736 8 X 2.373919 4.377356 2.841565 2.305123 2.256638 9 H 2.639732 4.665759 2.859096 2.388596 2.884383 6 7 8 9 6 X 0.000000 7 O 2.409489 0.000000 8 X 2.192533 1.000000 0.000000 9 H 2.685963 0.963691 0.989069 0.000000 Interatomic angles: Cl2-C1-H3= 98.0034 Cl2-C1-H4= 96.2649 H3-C1-H4=118.0314 Cl2-C1-H5= 98.6221 H3-C1-H5=118.6057 H4-C1-H5=118.1537 Cl2-C1-X6= 90. H3-C1-X6=171.9966 H4-C1-X6= 60.6647 H5-C1-X6= 59.6974 Cl2-C1-O7=177.7355 H3-C1-O7= 79.7321 H4-C1-O7= 84.8582 H5-C1-O7= 82.535 X6-C1-O7= 92.2645 C1-O7-X8= 90. C1-O7-H9=109.7756 X8-O7-H9= 60.4537 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.439259 -0.021447 0.025642 2 17 -1.650250 0.009100 -0.007061 3 1 0.595024 -0.563907 -0.886808 4 1 0.572315 1.043980 0.008342 5 1 0.578196 -0.534388 0.958916 6 8 2.590615 -0.096281 -0.013870 7 1 2.948238 0.798534 -0.003311 ---------------------------------------------------------- Rotational constants (GHZ): 120.2271836 2.3413530 2.3333575 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.9345126130 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.295D-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) = -574.554556205 A.U. after 11 cycles Convg = 0.5625D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37299681 words. Actual scratch disk usage= 36835737 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 = 0.2253300126D-01 E2= -0.7335135632D-01 alpha-beta T2 = 0.1305230534D+00 E2= -0.4685360812D+00 beta-beta T2 = 0.2253300126D-01 E2= -0.7335135632D-01 ANorm= 0.1084245847D+01 E2 = -0.6152387939D+00 EUMP2 = -0.57516979499934D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035567 -0.002476341 0.000297772 2 17 -0.000123964 0.001147484 0.000378923 3 1 0.000112255 0.000198497 -0.000258870 4 1 -0.000188776 -0.000220371 0.000312811 5 1 0.000184418 -0.000026723 -0.000405263 6 8 0.000058247 0.001259012 -0.000253952 7 1 -0.000077748 0.000118441 -0.000071420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476341 RMS 0.000685776 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000379( 1) 3 H 1 0.000147( 2) 2 0.000488( 9) 4 H 1 0.000249( 3) 2 -0.000694( 10) 3 0.000112( 16) 0 5 H 1 -0.000055( 4) 2 0.000849( 11) 3 0.000291( 17) 0 X 1 0.000000( 5) 2 -0.000120( 12) 3 -0.000005( 18) 0 6 O 1 0.000324( 6) 6 -0.000120( 13) 2 0.005781( 19) 0 X 7 0.000000( 7) 1 0.000012( 14) 6 0.000224( 20) 0 7 H 7 -0.000032( 8) 8 -0.000202( 15) 1 0.000173( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005781234 RMS 0.001299200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 12 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 10 11 12 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60592 hox -0.00159 0.09042 hcclh1 -0.03242 0.00146 0.33254 hcclh2 0.04265 0.00778 -0.14205 0.33235 ocxcl -0.00764 0.00091 0.02997 0.01035 0.50509 hoxc -0.00865 0.05325 0.00278 -0.00210 -0.05169 ccl 0.00505 0.01583 0.00174 -0.00005 0.02870 ch1 -0.00356 -0.01028 -0.00199 -0.00301 -0.00644 ch2 -0.00347 -0.00945 -0.00160 -0.00268 -0.00719 ch3 -0.00354 -0.01155 -0.00199 -0.00291 -0.00551 ho 0.00587 0.01396 0.00224 0.00400 0.00592 hccl1 0.17228 -0.02403 -0.04523 0.04648 0.01506 hccl2 -0.06282 -0.02633 -0.00770 -0.03820 -0.11246 hccl3 -0.06344 -0.02945 0.04173 -0.00132 0.16164 CO -0.00646 -0.05166 -0.00635 -0.00668 -0.04632 hoxc ccl ch1 ch2 ch3 hoxc 0.04424 ccl 0.00937 0.05655 ch1 -0.00681 0.00266 0.40515 ch2 -0.00425 0.00301 0.00505 0.40264 ch3 -0.00381 0.00283 0.00657 0.00523 0.40552 ho 0.00521 -0.00281 -0.00728 -0.00569 -0.00734 hccl1 -0.02970 0.03688 -0.00142 0.00066 -0.00155 hccl2 -0.01004 0.02382 0.00041 0.00297 0.00009 hccl3 -0.02060 0.03808 -0.00140 0.00096 -0.00197 CO -0.02408 0.03956 0.00999 0.00734 0.01048 ho hccl1 hccl2 hccl3 CO ho 0.48536 hccl1 -0.00236 0.31181 hccl2 -0.00526 -0.03436 0.27618 hccl3 -0.00210 -0.02474 -0.04287 0.30431 CO -0.01366 -0.04539 -0.03363 -0.04890 0.08242 Eigenvalues --- -0.04107 0.00421 0.09157 0.15658 0.17762 Eigenvalues --- 0.21612 0.22380 0.26864 0.39876 0.39878 Eigenvalues --- 0.41557 0.45512 0.48889 0.65160 0.73434 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 -0.00041 0.34785 0.01398 0.00494 0.08330 hoxc ccl ch1 ch2 ch3 1 0.21537 -0.56128 0.00326 0.00230 0.00263 ho hccl1 hccl2 hccl3 CO 1 0.00464 0.21266 0.22264 0.19364 0.61489 RFO step: Lambda0=7.440227192D-06 Lambda=-2.18922580D-04. Linear search not attempted -- option 19 set. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.61032 -0.00012 0.00000 -0.00056 -0.00056 1.60976 hox 1.05512 -0.00020 0.00000 -0.10067 -0.10067 0.95445 hcclh1 2.08617 0.00011 0.00000 0.00011 0.00011 2.08629 hcclh2 -2.10637 0.00029 0.00000 0.00291 0.00291 -2.10346 ocxcl 3.14166 0.00578 0.00000 0.03063 0.03063 3.17229 hoxc 1.97025 0.00017 0.00000 0.14824 0.14824 2.11848 ccl 3.94950 0.00038 0.00000 0.00917 0.00917 3.95868 ch1 2.02747 0.00015 0.00000 0.00096 0.00096 2.02842 ch2 2.02927 0.00025 0.00000 0.00052 0.00052 2.02979 ch3 2.02951 -0.00006 0.00000 -0.00107 -0.00107 2.02844 ho 1.82111 -0.00003 0.00000 0.00060 0.00060 1.82172 hccl1 1.71048 0.00049 0.00000 0.00287 0.00287 1.71335 hccl2 1.68014 -0.00069 0.00000 0.00204 0.00204 1.68218 hccl3 1.72128 0.00085 0.00000 -0.01546 -0.01546 1.70582 CO 4.06862 0.00032 0.00000 -0.00953 -0.00953 4.05909 Item Value Threshold Converged? Maximum Force 0.005781 0.000450 NO RMS Force 0.001536 0.000300 NO Maximum Displacement 0.148237 0.001800 NO RMS Displacement 0.047247 0.001200 NO Predicted change in Energy=-1.020920D-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 Cl 1 2.094842( 1) 3 3 H 1 1.073396( 2) 2 98.168( 9) 4 4 H 1 1.074116( 3) 2 96.382( 10) 3 119.535( 16) 0 5 5 H 1 1.073405( 4) 2 97.736( 11) 3 -120.519( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.147978( 6) 6 92.232( 13) 2 181.759( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.964011( 8) 8 54.686( 15) 1 121.380( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.094842 3 1 1.062508 0.000000 -0.152496 4 1 -0.526216 -0.928746 -0.119387 5 1 -0.540145 0.916276 -0.144495 6 -1 -1.000000 0.000000 0.000000 7 8 0.083664 0.065886 -2.145336 8 -1 -0.915577 0.067082 -2.184268 9 1 -0.457215 -0.592135 -2.596750 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.094842 0.000000 3 H 1.073396 2.485851 0.000000 4 H 1.074116 2.458106 1.840573 0.000000 5 H 1.073405 2.479103 1.846110 1.845245 0.000000 6 X 1.000000 2.321285 2.068138 1.049425 1.035329 7 O 2.147978 4.241516 2.221236 2.337887 2.261784 8 X 2.369348 4.376479 2.836445 2.325297 2.241150 9 H 2.702366 4.750864 2.938462 2.501079 2.880232 6 7 8 9 6 X 0.000000 7 O 2.404399 0.000000 8 X 2.186928 1.000000 0.000000 9 H 2.718152 0.964011 0.902665 0.000000 Interatomic angles: Cl2-C1-H3= 98.1676 Cl2-C1-H4= 96.3816 H3-C1-H4=117.9789 Cl2-C1-H5= 97.7363 H3-C1-H5=118.6187 H4-C1-H5=118.4637 Cl2-C1-X6= 90. H3-C1-X6=171.8324 H4-C1-X6= 60.6656 H5-C1-X6= 59.7876 Cl2-C1-O7=177.1582 H3-C1-O7= 79.6041 H4-C1-O7= 86.2497 H5-C1-O7= 81.8925 X6-C1-O7= 92.2322 C1-O7-X8= 90. C1-O7-H9=115.1443 X8-O7-H9= 54.6858 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.441009 0.001666 0.008200 2 17 -1.653806 0.003505 -0.002216 3 1 0.597002 -0.671249 -0.813401 4 1 0.562217 1.053599 -0.171998 5 1 0.580216 -0.365625 1.007158 6 8 2.586341 -0.104187 -0.004168 7 1 3.038487 0.747201 0.000054 ---------------------------------------------------------- Rotational constants (GHZ): 122.3400128 2.3350387 2.3276113 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.8229174927 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.308D-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) = -574.555083547 A.U. after 12 cycles Convg = 0.3538D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37257876 words. Actual scratch disk usage= 36794369 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 = 0.2250468223D-01 E2= -0.7328038799D-01 alpha-beta T2 = 0.1303420622D+00 E2= -0.4681945978D+00 beta-beta T2 = 0.2250468223D-01 E2= -0.7328038799D-01 ANorm= 0.1084136258D+01 E2 = -0.6147553737D+00 EUMP2 = -0.57516983892037D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000994276 -0.001544920 0.001861187 2 17 0.000323455 0.000471140 -0.000458678 3 1 -0.000038271 0.000128585 -0.000445260 4 1 -0.000137324 -0.000091501 -0.000060203 5 1 0.000178671 -0.000178983 -0.000836508 6 8 0.000942909 0.001461859 -0.001243207 7 1 -0.000275165 -0.000246180 0.001182670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861187 RMS 0.000830773 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000459( 1) 3 H 1 0.000025( 2) 2 0.000905( 9) 4 H 1 0.000153( 3) 2 0.000088( 10) 3 0.000150( 16) 0 5 H 1 -0.000130( 4) 2 0.001748( 11) 3 0.000127( 17) 0 X 1 0.000000( 5) 2 0.001254( 12) 3 -0.000019( 18) 0 6 O 1 0.000124( 6) 6 0.001253( 13) 2 0.003240( 19) 0 X 7 0.000000( 7) 1 -0.001440( 14) 6 0.000069( 20) 0 7 H 7 -0.000231( 8) 8 -0.000809( 15) 1 -0.001685( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003240315 RMS 0.001056838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 13 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 10 11 12 13 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60599 hox 0.00010 0.08798 hcclh1 -0.03248 0.00166 0.33252 hcclh2 0.04253 0.00797 -0.14208 0.33231 ocxcl -0.00883 0.00516 0.02952 0.00966 0.49459 hoxc -0.01351 0.05475 0.00224 -0.00255 -0.06504 ccl 0.00586 0.01444 0.00192 0.00019 0.03334 ch1 -0.00362 -0.01019 -0.00200 -0.00303 -0.00676 ch2 -0.00353 -0.00924 -0.00162 -0.00271 -0.00772 ch3 -0.00355 -0.01169 -0.00199 -0.00290 -0.00543 ho 0.00583 0.01368 0.00224 0.00402 0.00600 hccl1 0.17177 -0.02244 -0.04537 0.04627 0.01157 hccl2 -0.06334 -0.02566 -0.00779 -0.03830 -0.11478 hccl3 -0.06327 -0.02737 0.04165 -0.00152 0.15964 CO -0.00786 -0.05037 -0.00663 -0.00702 -0.05365 hoxc ccl ch1 ch2 ch3 hoxc 0.05743 ccl 0.00941 0.05649 ch1 -0.00689 0.00272 0.40514 ch2 -0.00487 0.00322 0.00504 0.40261 ch3 -0.00327 0.00270 0.00658 0.00524 0.40552 ho 0.00619 -0.00298 -0.00727 -0.00568 -0.00733 hccl1 -0.03249 0.03768 -0.00150 0.00049 -0.00149 hccl2 -0.00908 0.02359 0.00040 0.00287 0.00018 hccl3 -0.02791 0.03955 -0.00152 0.00085 -0.00203 CO -0.02195 0.03957 0.00991 0.00701 0.01070 ho hccl1 hccl2 hccl3 CO ho 0.48538 hccl1 -0.00228 0.31091 hccl2 -0.00515 -0.03468 0.27645 hccl3 -0.00219 -0.02558 -0.04375 0.30463 CO -0.01337 -0.04661 -0.03315 -0.05150 0.08262 Eigenvalues --- -0.04253 0.00798 0.09238 0.15663 0.17764 Eigenvalues --- 0.21512 0.22392 0.26915 0.39875 0.39878 Eigenvalues --- 0.41552 0.45512 0.48889 0.64882 0.73439 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 0.00322 0.32317 0.01459 0.00648 0.10647 hoxc ccl ch1 ch2 ch3 1 0.22569 -0.56448 0.00358 0.00345 0.00169 ho hccl1 hccl2 hccl3 CO 1 0.00408 0.21501 0.22819 0.19374 0.61523 RFO step: Lambda0=8.417256651D-06 Lambda=-7.74700082D-05. Linear search not attempted -- option 19 set. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.60976 0.00125 0.00000 0.00177 0.00177 1.61152 hox 0.95445 -0.00081 0.00000 0.02200 0.02200 0.97645 hcclh1 2.08629 0.00015 0.00000 -0.00004 -0.00004 2.08624 hcclh2 -2.10346 0.00013 0.00000 -0.00055 -0.00055 -2.10401 ocxcl 3.17229 0.00324 0.00000 -0.00344 -0.00344 3.16886 hoxc 2.11848 -0.00168 0.00000 -0.05855 -0.05855 2.05993 ccl 3.95868 -0.00046 0.00000 0.00454 0.00454 3.96322 ch1 2.02842 0.00003 0.00000 -0.00031 -0.00031 2.02812 ch2 2.02979 0.00015 0.00000 0.00021 0.00021 2.03000 ch3 2.02844 -0.00013 0.00000 -0.00006 -0.00006 2.02838 ho 1.82172 -0.00023 0.00000 -0.00051 -0.00051 1.82120 hccl1 1.71335 0.00091 0.00000 -0.00400 -0.00400 1.70935 hccl2 1.68218 0.00009 0.00000 -0.00203 -0.00203 1.68015 hccl3 1.70582 0.00175 0.00000 0.00216 0.00216 1.70798 CO 4.05909 0.00012 0.00000 -0.00671 -0.00671 4.05238 Item Value Threshold Converged? Maximum Force 0.003240 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.058553 0.001800 NO RMS Displacement 0.016368 0.001200 NO Predicted change in Energy=-3.437978D-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 Cl 1 2.097246( 1) 3 3 H 1 1.073233( 2) 2 97.938( 9) 4 4 H 1 1.074230( 3) 2 96.265( 10) 3 119.533( 16) 0 5 5 H 1 1.073375( 4) 2 97.860( 11) 3 -120.551( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.144426( 6) 6 92.333( 13) 2 181.562( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963739( 8) 8 55.947( 15) 1 118.025( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.097246 3 1 1.062948 0.000000 -0.148221 4 1 -0.526351 -0.929075 -0.117236 5 1 -0.540471 0.915684 -0.146792 6 -1 -1.000000 0.000000 0.000000 7 8 0.087309 0.058408 -2.141851 8 -1 -0.911861 0.059518 -2.182551 9 1 -0.436629 -0.635356 -2.557750 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.097246 0.000000 3 H 1.073233 2.484347 0.000000 4 H 1.074230 2.458487 1.841199 0.000000 5 H 1.073375 2.483202 1.846465 1.845049 0.000000 6 X 1.000000 2.323454 2.068266 1.049413 1.034984 7 O 2.144426 4.240398 2.220325 2.334688 2.260374 8 X 2.366128 4.376264 2.835827 2.321951 2.239478 9 H 2.671406 4.718401 2.908305 2.459762 2.868662 6 7 8 9 6 X 0.000000 7 O 2.402744 0.000000 8 X 2.185140 1.000000 0.000000 9 H 2.695023 0.963739 0.921667 0.000000 Interatomic angles: Cl2-C1-H3= 97.9383 Cl2-C1-H4= 96.2655 H3-C1-H4=118.0481 Cl2-C1-H5= 97.8603 H3-C1-H5=118.6732 H4-C1-H5=118.4357 Cl2-C1-X6= 90. H3-C1-X6=172.0617 H4-C1-X6= 60.6607 H5-C1-X6= 59.7665 Cl2-C1-O7=177.1922 H3-C1-O7= 79.7312 H4-C1-O7= 86.2445 H5-C1-O7= 81.991 X6-C1-O7= 92.3334 C1-O7-X8= 90. C1-O7-H9=112.9102 X8-O7-H9= 55.9465 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.444159 -0.000661 0.012320 2 17 -1.653023 0.003870 -0.003324 3 1 0.597323 -0.641061 -0.835180 4 1 0.564718 1.057779 -0.126029 5 1 0.582739 -0.406568 0.996276 6 8 2.585989 -0.104495 -0.006235 7 1 3.003750 0.763983 -0.002592 ---------------------------------------------------------- Rotational constants (GHZ): 121.4962741 2.3381007 2.3303877 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.8516588062 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.314D-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) = -574.554981135 A.U. after 11 cycles Convg = 0.6368D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37257876 words. Actual scratch disk usage= 36794369 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 = 0.2251711992D-01 E2= -0.7330518362D-01 alpha-beta T2 = 0.1304236905D+00 E2= -0.4683036646D+00 beta-beta T2 = 0.2251711992D-01 E2= -0.7330518362D-01 ANorm= 0.1084185376D+01 E2 = -0.6149140318D+00 EUMP2 = -0.57516989516708D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436146 -0.001603912 0.000126796 2 17 0.000107092 0.000548262 0.000238750 3 1 -0.000027624 0.000151523 -0.000219840 4 1 -0.000117162 -0.000090838 0.000142477 5 1 0.000145297 -0.000051839 -0.000475930 6 8 0.000589910 0.001264632 -0.000458950 7 1 -0.000261368 -0.000217827 0.000646697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603912 RMS 0.000543552 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000239( 1) 3 H 1 0.000003( 2) 2 0.000449( 9) 4 H 1 0.000120( 3) 2 -0.000318( 10) 3 0.000115( 16) 0 5 H 1 -0.000052( 4) 2 0.000989( 11) 3 0.000198( 17) 0 X 1 0.000000( 5) 2 0.000515( 12) 3 -0.000009( 18) 0 6 O 1 -0.000146( 6) 6 0.000515( 13) 2 0.003239( 19) 0 X 7 0.000000( 7) 1 -0.000842( 14) 6 0.000108( 20) 0 7 H 7 0.000020( 8) 8 -0.000491( 15) 1 -0.001024( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003238646 RMS 0.000829802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 14 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 10 11 12 13 14 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60558 hox 0.00041 0.08733 hcclh1 -0.03254 0.00165 0.33251 hcclh2 0.04241 0.00789 -0.14210 0.33227 ocxcl -0.01091 0.00458 0.02918 0.00902 0.48293 hoxc -0.01081 0.05463 0.00282 -0.00157 -0.04855 ccl 0.00530 0.01408 0.00182 0.00009 0.03116 ch1 -0.00364 -0.01017 -0.00201 -0.00304 -0.00697 ch2 -0.00365 -0.00922 -0.00165 -0.00276 -0.00850 ch3 -0.00351 -0.01176 -0.00199 -0.00290 -0.00529 ho 0.00587 0.01349 0.00225 0.00403 0.00625 hccl1 0.17183 -0.02242 -0.04534 0.04628 0.01180 hccl2 -0.06322 -0.02508 -0.00778 -0.03831 -0.11465 hccl3 -0.06348 -0.02760 0.04165 -0.00157 0.15875 CO -0.00732 -0.05016 -0.00657 -0.00699 -0.05246 hoxc ccl ch1 ch2 ch3 hoxc 0.04445 ccl 0.01151 0.05672 ch1 -0.00689 0.00272 0.40514 ch2 -0.00418 0.00313 0.00503 0.40257 ch3 -0.00354 0.00278 0.00658 0.00525 0.40552 ho 0.00625 -0.00291 -0.00727 -0.00568 -0.00733 hccl1 -0.03101 0.03725 -0.00153 0.00044 -0.00152 hccl2 -0.01075 0.02352 0.00041 0.00291 0.00018 hccl3 -0.02335 0.03868 -0.00158 0.00070 -0.00206 CO -0.02352 0.03924 0.00989 0.00706 0.01062 ho hccl1 hccl2 hccl3 CO ho 0.48538 hccl1 -0.00226 0.31133 hccl2 -0.00519 -0.03474 0.27662 hccl3 -0.00215 -0.02496 -0.04381 0.30534 CO -0.01345 -0.04622 -0.03297 -0.05077 0.08292 Eigenvalues --- -0.04154 0.00223 0.09202 0.15372 0.17758 Eigenvalues --- 0.21266 0.22382 0.26823 0.39869 0.39878 Eigenvalues --- 0.41539 0.45512 0.48873 0.63686 0.73431 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 0.00149 0.30622 0.01432 0.00643 0.10273 hoxc ccl ch1 ch2 ch3 1 0.26395 -0.56301 0.00385 0.00314 0.00191 ho hccl1 hccl2 hccl3 CO 1 0.00424 0.21494 0.22628 0.19021 0.61250 RFO step: Lambda0=2.164580955D-07 Lambda=-5.74534868D-05. Linear search not attempted -- option 19 set. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.61152 0.00051 0.00000 0.00029 0.00029 1.61181 hox 0.97645 -0.00049 0.00000 0.06159 0.06159 1.03804 hcclh1 2.08624 0.00012 0.00000 0.00038 0.00038 2.08662 hcclh2 -2.10401 0.00020 0.00000 -0.00052 -0.00052 -2.10453 ocxcl 3.16886 0.00324 0.00000 -0.00349 -0.00349 3.16537 hoxc 2.05993 -0.00102 0.00000 -0.09373 -0.09373 1.96620 ccl 3.96322 0.00024 0.00000 -0.00138 -0.00138 3.96184 ch1 2.02812 0.00000 0.00000 -0.00035 -0.00035 2.02776 ch2 2.03000 0.00012 0.00000 0.00046 0.00046 2.03046 ch3 2.02838 -0.00005 0.00000 0.00054 0.00054 2.02893 ho 1.82120 0.00002 0.00000 -0.00009 -0.00009 1.82111 hccl1 1.70935 0.00045 0.00000 -0.00099 -0.00099 1.70836 hccl2 1.68015 -0.00032 0.00000 0.00149 0.00149 1.68164 hccl3 1.70798 0.00099 0.00000 0.00555 0.00555 1.71353 CO 4.05238 -0.00015 0.00000 0.01072 0.01072 4.06309 Item Value Threshold Converged? Maximum Force 0.003239 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.093730 0.001800 NO RMS Displacement 0.029146 0.001200 NO Predicted change in Energy=-2.825746D-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 Cl 1 2.096517( 1) 3 3 H 1 1.073047( 2) 2 97.882( 9) 4 4 H 1 1.074475( 3) 2 96.351( 10) 3 119.555( 16) 0 5 5 H 1 1.073663( 4) 2 98.178( 11) 3 -120.581( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.150096( 6) 6 92.350( 13) 2 181.362( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963692( 8) 8 59.475( 15) 1 112.655( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.096517 3 1 1.062910 0.000000 -0.147145 4 1 -0.526735 -0.928935 -0.118859 5 1 -0.540670 0.914933 -0.152728 6 -1 -1.000000 0.000000 0.000000 7 8 0.088168 0.051070 -2.147680 8 -1 -0.910991 0.052045 -2.188675 9 1 -0.387779 -0.706723 -2.505350 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.096517 0.000000 3 H 1.073047 2.482700 0.000000 4 H 1.074475 2.459321 1.841383 0.000000 5 H 1.073663 2.487676 1.846240 1.844231 0.000000 6 X 1.000000 2.322797 2.068151 1.049299 1.035090 7 O 2.150096 4.245420 2.225954 2.335515 2.263079 8 X 2.371268 4.381266 2.840218 2.322523 2.242051 9 H 2.631845 4.671939 2.857461 2.400839 2.861463 6 7 8 9 6 X 0.000000 7 O 2.408163 0.000000 8 X 2.191102 1.000000 0.000000 9 H 2.674145 0.963692 0.974558 0.000000 Interatomic angles: Cl2-C1-H3= 97.8817 Cl2-C1-H4= 96.3511 H3-C1-H4=118.0619 Cl2-C1-H5= 98.1781 H3-C1-H5=118.6405 H4-C1-H5=118.3029 Cl2-C1-X6= 90. H3-C1-X6=172.1183 H4-C1-X6= 60.6446 H5-C1-X6= 59.7632 Cl2-C1-O7=177.2838 H3-C1-O7= 79.7704 H4-C1-O7= 85.9941 H5-C1-O7= 81.8549 X6-C1-O7= 92.3502 C1-O7-X8= 90. C1-O7-H9=109.378 X8-O7-H9= 59.4752 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.443699 -0.004765 0.016863 2 17 -1.652688 0.004507 -0.004611 3 1 0.597559 -0.570268 -0.882004 4 1 0.567754 1.061525 -0.029330 5 1 0.584589 -0.493153 0.962579 6 8 2.591334 -0.104379 -0.008688 7 1 2.952934 0.788891 -0.004519 ---------------------------------------------------------- Rotational constants (GHZ): 120.3377160 2.3369006 2.3288061 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.8414226547 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.311D-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) = -574.554703929 A.U. after 11 cycles Convg = 0.6940D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37299681 words. Actual scratch disk usage= 36835737 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 = 0.2253817617D-01 E2= -0.7333899187D-01 alpha-beta T2 = 0.1305866440D+00 E2= -0.4685184877D+00 beta-beta T2 = 0.2253817617D-01 E2= -0.7333899187D-01 ANorm= 0.1084279944D+01 E2 = -0.6151964715D+00 EUMP2 = -0.57516990040074D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277157 -0.001345592 -0.000783761 2 17 -0.000136783 0.000582254 0.000367126 3 1 0.000007908 0.000211657 0.000008086 4 1 -0.000139630 -0.000040223 0.000303493 5 1 0.000169836 -0.000076657 -0.000198057 6 8 -0.000155527 0.000556847 0.000537882 7 1 -0.000022961 0.000111714 -0.000234768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345592 RMS 0.000431941 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000367( 1) 3 H 1 0.000007( 2) 2 -0.000018( 9) 4 H 1 0.000070( 3) 2 -0.000636( 10) 3 0.000205( 16) 0 5 H 1 -0.000123( 4) 2 0.000442( 11) 3 0.000215( 17) 0 X 1 0.000000( 5) 2 -0.000478( 12) 3 0.000005( 18) 0 6 O 1 -0.000294( 6) 6 -0.000478( 13) 2 0.003154( 19) 0 X 7 0.000000( 7) 1 0.000199( 14) 6 0.000145( 20) 0 7 H 7 0.000011( 8) 8 -0.000058( 15) 1 0.000406( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003154323 RMS 0.000742114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 15 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 10 11 12 13 14 15 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60492 hox 0.00525 0.07798 hcclh1 -0.03292 0.00359 0.33229 hcclh2 0.04163 0.01074 -0.14263 0.33132 ocxcl -0.02187 0.05028 0.02194 -0.00489 0.28109 hoxc -0.01033 0.04455 0.00514 0.00179 0.00065 ccl 0.00237 0.01924 -0.00035 -0.00275 -0.01444 ch1 -0.00374 -0.01025 -0.00214 -0.00320 -0.00965 ch2 -0.00411 -0.00774 -0.00204 -0.00338 -0.01795 ch3 -0.00325 -0.01310 -0.00192 -0.00266 -0.00223 ho 0.00587 0.01345 0.00225 0.00403 0.00626 hccl1 0.17165 -0.01789 -0.04530 0.04574 0.00606 hccl2 -0.06285 -0.02962 -0.00790 -0.03763 -0.10749 hccl3 -0.06328 -0.01642 0.04247 -0.00229 0.15610 CO -0.00599 -0.05432 -0.00641 -0.00642 -0.04477 hoxc ccl ch1 ch2 ch3 hoxc 0.03986 ccl 0.02004 0.05296 ch1 -0.00663 0.00277 0.40515 ch2 -0.00242 0.00173 0.00497 0.40221 ch3 -0.00496 0.00415 0.00666 0.00545 0.40550 ho 0.00619 -0.00288 -0.00728 -0.00569 -0.00735 hccl1 -0.02939 0.03291 -0.00189 -0.00014 -0.00172 hccl2 -0.01464 0.02907 0.00097 0.00380 0.00050 hccl3 -0.01925 0.02676 -0.00270 -0.00070 -0.00303 CO -0.02667 0.04221 0.01004 0.00757 0.01045 ho hccl1 hccl2 hccl3 CO ho 0.48538 hccl1 -0.00227 0.31253 hccl2 -0.00527 -0.03626 0.27997 hccl3 -0.00206 -0.01993 -0.05168 0.32562 CO -0.01363 -0.04621 -0.03098 -0.05333 0.08356 Eigenvalues --- -0.04580 0.00595 0.08804 0.09992 0.17389 Eigenvalues --- 0.18834 0.22373 0.26630 0.39796 0.39878 Eigenvalues --- 0.41359 0.45403 0.48625 0.53502 0.73434 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 -0.00716 0.36966 0.00622 -0.00794 -0.04428 hoxc ccl ch1 ch2 ch3 1 0.27260 -0.56618 0.00351 -0.00304 0.00710 ho hccl1 hccl2 hccl3 CO 1 0.00377 0.20548 0.19157 0.20981 0.58595 RFO step: Lambda0=4.649362225D-06 Lambda=-1.33346559D-04. Linear search not attempted -- option 19 set. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.61181 -0.00048 0.00000 0.00092 0.00092 1.61273 hox 1.03804 -0.00006 0.00000 -0.06648 -0.06648 0.97156 hcclh1 2.08662 0.00021 0.00000 0.00157 0.00157 2.08819 hcclh2 -2.10453 0.00022 0.00000 0.00355 0.00355 -2.10098 ocxcl 3.16537 0.00315 0.00000 0.03147 0.03147 3.19684 hoxc 1.96620 0.00041 0.00000 0.09627 0.09627 2.06247 ccl 3.96184 0.00037 0.00000 -0.00738 -0.00738 3.95446 ch1 2.02776 0.00001 0.00000 0.00055 0.00055 2.02832 ch2 2.03046 0.00007 0.00000 0.00074 0.00074 2.03120 ch3 2.02893 -0.00012 0.00000 -0.00122 -0.00122 2.02771 ho 1.82111 0.00001 0.00000 0.00044 0.00044 1.82155 hccl1 1.70836 -0.00002 0.00000 0.00622 0.00622 1.71458 hccl2 1.68164 -0.00064 0.00000 0.00947 0.00947 1.69111 hccl3 1.71353 0.00044 0.00000 -0.00773 -0.00773 1.70580 CO 4.06309 -0.00029 0.00000 0.00714 0.00714 4.07023 Item Value Threshold Converged? Maximum Force 0.003154 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.096270 0.001800 NO RMS Displacement 0.031612 0.001200 NO Predicted change in Energy=-6.335595D-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 Cl 1 2.092610( 1) 3 3 H 1 1.073338( 2) 2 98.238( 9) 4 4 H 1 1.074865( 3) 2 96.894( 10) 3 119.645( 16) 0 5 5 H 1 1.073016( 4) 2 97.735( 11) 3 -120.377( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.153874( 6) 6 92.403( 13) 2 183.165( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963923( 8) 8 55.666( 15) 1 118.171( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.092610 3 1 1.062263 0.000000 -0.153793 4 1 -0.527803 -0.927423 -0.129012 5 1 -0.537678 0.917284 -0.144417 6 -1 -1.000000 0.000000 0.000000 7 8 0.090296 0.118831 -2.148697 8 -1 -0.908824 0.121146 -2.190555 9 1 -0.437137 -0.559795 -2.585079 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.092610 0.000000 3 H 1.073338 2.484901 0.000000 4 H 1.074865 2.464609 1.840935 0.000000 5 H 1.073016 2.476852 1.844264 1.844798 0.000000 6 X 1.000000 2.319271 2.067990 1.048679 1.037307 7 O 2.153874 4.243932 2.222269 2.357079 2.247002 8 X 2.374694 4.380199 2.836946 2.344064 2.226717 9 H 2.680875 4.731303 2.910793 2.485083 2.854593 6 7 8 9 6 X 0.000000 7 O 2.412419 0.000000 8 X 2.195797 1.000000 0.000000 9 H 2.704222 0.963923 0.917507 0.000000 Interatomic angles: Cl2-C1-H3= 98.238 Cl2-C1-H4= 96.8936 H3-C1-H4=117.9549 Cl2-C1-H5= 97.7349 H3-C1-H5=118.4659 H4-C1-H5=118.3848 Cl2-C1-X6= 90. H3-C1-X6=171.762 H4-C1-X6= 60.5909 H5-C1-X6= 59.9278 Cl2-C1-O7=176.0267 H3-C1-O7= 79.3721 H4-C1-O7= 87.0452 H5-C1-O7= 80.7686 X6-C1-O7= 92.4027 C1-O7-X8= 90. C1-O7-H9=112.9449 X8-O7-H9= 55.6662 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.439078 0.017396 -0.000334 2 17 -1.653451 -0.001002 0.000148 3 1 0.598359 -0.628117 -0.842948 4 1 0.558758 1.075531 -0.146489 5 1 0.587234 -0.381468 0.984715 6 8 2.589004 -0.112951 -0.000086 7 1 3.017814 0.750325 0.004905 ---------------------------------------------------------- Rotational constants (GHZ): 121.3378715 2.3346405 2.3267403 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.8219169381 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.305D-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) = -574.554923888 A.U. after 11 cycles Convg = 0.9030D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37257876 words. Actual scratch disk usage= 36794369 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 = 0.2252624938D-01 E2= -0.7331821074D-01 alpha-beta T2 = 0.1304784092D+00 E2= -0.4683885702D+00 beta-beta T2 = 0.2252624938D-01 E2= -0.7331821074D-01 ANorm= 0.1084219031D+01 E2 = -0.6150249916D+00 EUMP2 = -0.57516994887969D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256858 -0.000195918 0.001678832 2 17 0.000114536 -0.000128624 -0.000612103 3 1 -0.000011351 0.000083956 -0.000224606 4 1 -0.000080489 0.000010417 -0.000016639 5 1 0.000048328 -0.000046147 -0.000606525 6 8 0.000245150 0.000367073 -0.000607869 7 1 -0.000059317 -0.000090757 0.000388910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678832 RMS 0.000462465 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000612( 1) 3 H 1 0.000021( 2) 2 0.000454( 9) 4 H 1 0.000033( 3) 2 0.000026( 10) 3 0.000151( 16) 0 5 H 1 0.000018( 4) 2 0.001236( 11) 3 0.000037( 17) 0 X 1 0.000000( 5) 2 0.000281( 12) 3 -0.000020( 18) 0 6 O 1 0.000241( 6) 6 0.000279( 13) 2 0.000499( 19) 0 X 7 0.000000( 7) 1 -0.000437( 14) 6 -0.000014( 20) 0 7 H 7 -0.000080( 8) 8 -0.000194( 15) 1 -0.000573( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001236198 RMS 0.000388165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 16 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 10 11 12 13 14 15 16 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60445 hox 0.00513 0.07887 hcclh1 -0.03332 0.00379 0.33180 hcclh2 0.04126 0.01065 -0.14312 0.33097 ocxcl -0.02659 0.04614 0.01612 -0.00980 0.21816 hoxc -0.00886 0.04400 0.00614 0.00306 0.01686 ccl 0.00400 0.01619 0.00133 -0.00134 0.00641 ch1 -0.00376 -0.01012 -0.00218 -0.00321 -0.00995 ch2 -0.00429 -0.00774 -0.00226 -0.00353 -0.02018 ch3 -0.00314 -0.01283 -0.00179 -0.00255 -0.00089 ho 0.00590 0.01329 0.00228 0.00411 0.00692 hccl1 0.17055 -0.01733 -0.04655 0.04453 -0.00934 hccl2 -0.06339 -0.02736 -0.00859 -0.03730 -0.11089 hccl3 -0.06523 -0.01630 0.04050 -0.00544 0.12525 CO -0.00776 -0.05102 -0.00851 -0.00727 -0.06602 hoxc ccl ch1 ch2 ch3 hoxc 0.03654 ccl 0.01669 0.05055 ch1 -0.00656 0.00274 0.40516 ch2 -0.00182 0.00229 0.00497 0.40216 ch3 -0.00526 0.00351 0.00668 0.00551 0.40549 ho 0.00628 -0.00315 -0.00727 -0.00565 -0.00736 hccl1 -0.02632 0.03668 -0.00194 -0.00068 -0.00131 hccl2 -0.01365 0.02689 0.00114 0.00409 0.00073 hccl3 -0.01448 0.03718 -0.00300 -0.00225 -0.00240 CO -0.02232 0.04232 0.01027 0.00741 0.01126 ho hccl1 hccl2 hccl3 CO ho 0.48540 hccl1 -0.00217 0.30944 hccl2 -0.00479 -0.03733 0.28865 hccl3 -0.00241 -0.02550 -0.06410 0.32799 CO -0.01295 -0.05056 -0.02029 -0.07483 0.09371 Eigenvalues --- -0.04655 0.00710 0.06974 0.09287 0.17417 Eigenvalues --- 0.18754 0.22366 0.26550 0.39756 0.39878 Eigenvalues --- 0.41280 0.45354 0.48340 0.51491 0.73430 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 0.00122 0.30732 0.01504 0.00519 0.08654 hoxc ccl ch1 ch2 ch3 1 0.23964 -0.58506 0.00423 0.00288 0.00290 ho hccl1 hccl2 hccl3 CO 1 0.00325 0.21899 0.21435 0.22119 0.59600 RFO step: Lambda0=1.143209408D-05 Lambda=-2.62445943D-05. Linear search not attempted -- option 19 set. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.61273 0.00028 0.00000 0.00031 0.00031 1.61304 hox 0.97156 -0.00019 0.00000 0.01653 0.01653 0.98809 hcclh1 2.08819 0.00015 0.00000 0.00055 0.00055 2.08874 hcclh2 -2.10098 0.00004 0.00000 0.00031 0.00031 -2.10067 ocxcl 3.19684 0.00050 0.00000 -0.00112 -0.00112 3.19572 hoxc 2.06247 -0.00057 0.00000 -0.04621 -0.04621 2.01626 ccl 3.95446 -0.00061 0.00000 0.00752 0.00752 3.96198 ch1 2.02832 0.00002 0.00000 -0.00021 -0.00021 2.02810 ch2 2.03120 0.00003 0.00000 0.00023 0.00023 2.03143 ch3 2.02771 0.00002 0.00000 0.00007 0.00007 2.02778 ho 1.82155 -0.00008 0.00000 -0.00017 -0.00017 1.82138 hccl1 1.71458 0.00045 0.00000 -0.00394 -0.00394 1.71064 hccl2 1.69111 0.00003 0.00000 -0.00252 -0.00252 1.68859 hccl3 1.70580 0.00124 0.00000 -0.00011 -0.00011 1.70568 CO 4.07023 0.00024 0.00000 -0.00631 -0.00631 4.06392 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.046206 0.001800 NO RMS Displacement 0.012983 0.001200 NO Predicted change in Energy=-7.377764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 2.096591( 1) 3 3 H 1 1.073225( 2) 2 98.012( 9) 4 4 H 1 1.074989( 3) 2 96.749( 10) 3 119.676( 16) 0 5 5 H 1 1.073053( 4) 2 97.728( 11) 3 -120.359( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.150534( 6) 6 92.420( 13) 2 183.101( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963831( 8) 8 56.614( 15) 1 115.523( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.096591 3 1 1.062749 0.000000 -0.149590 4 1 -0.528532 -0.927520 -0.126338 5 1 -0.537420 0.917497 -0.144300 6 -1 -1.000000 0.000000 0.000000 7 8 0.090824 0.116236 -2.145469 8 -1 -0.908284 0.118521 -2.187640 9 1 -0.424438 -0.588986 -2.553070 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.096591 0.000000 3 H 1.073225 2.484907 0.000000 4 H 1.074989 2.465979 1.842012 0.000000 5 H 1.073053 2.480366 1.844551 1.845126 0.000000 6 X 1.000000 2.322863 2.068166 1.048111 1.037595 7 O 2.150534 4.244624 2.222990 2.355827 2.245303 8 X 2.371666 4.381058 2.837722 2.342516 2.225116 9 H 2.654283 4.705996 2.887100 2.452441 2.843312 6 7 8 9 6 X 0.000000 7 O 2.409657 0.000000 8 X 2.192768 1.000000 0.000000 9 H 2.682600 0.963831 0.931778 0.000000 Interatomic angles: Cl2-C1-H3= 98.0122 Cl2-C1-H4= 96.7493 H3-C1-H4=118.0656 Cl2-C1-H5= 97.7283 H3-C1-H5=118.5027 H4-C1-H5=118.4045 Cl2-C1-X6= 90. H3-C1-X6=171.9878 H4-C1-X6= 60.5501 H5-C1-X6= 59.9449 Cl2-C1-O7=176.0668 H3-C1-O7= 79.5792 H4-C1-O7= 87.1427 H5-C1-O7= 80.8383 X6-C1-O7= 92.4205 C1-O7-X8= 90. C1-O7-H9=111.0864 X8-O7-H9= 56.6136 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.442879 0.016305 0.001850 2 17 -1.653640 -0.000912 -0.000452 3 1 0.598533 -0.606401 -0.858279 4 1 0.560627 1.078447 -0.114732 5 1 0.589613 -0.409686 0.975731 6 8 2.589491 -0.113489 -0.001070 7 1 2.989902 0.763226 0.002431 ---------------------------------------------------------- Rotational constants (GHZ): 120.6829776 2.3352498 2.3271079 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.8102454832 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.315D-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) = -574.554842180 A.U. after 11 cycles Convg = 0.6669D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37257876 words. Actual scratch disk usage= 36794369 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 = 0.2253583534D-01 E2= -0.7332917404D-01 alpha-beta T2 = 0.1305565109D+00 E2= -0.4684562991D+00 beta-beta T2 = 0.2253583534D-01 E2= -0.7332917404D-01 ANorm= 0.1084263889D+01 E2 = -0.6151146472D+00 EUMP2 = -0.57516995682703D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098328 0.000011515 0.000117965 2 17 -0.000025409 -0.000117697 -0.000083101 3 1 -0.000010883 0.000052111 -0.000036650 4 1 -0.000036298 0.000036690 0.000123463 5 1 0.000028503 -0.000033184 -0.000292033 6 8 -0.000058617 0.000035063 0.000161056 7 1 0.000004376 0.000015504 0.000009301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292033 RMS 0.000093948 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000083( 1) 3 H 1 -0.000006( 2) 2 0.000077( 9) 4 H 1 -0.000028( 3) 2 -0.000246( 10) 3 0.000100( 16) 0 5 H 1 -0.000003( 4) 2 0.000599( 11) 3 0.000016( 17) 0 X 1 0.000000( 5) 2 -0.000196( 12) 3 -0.000011( 18) 0 6 O 1 -0.000170( 6) 6 -0.000197( 13) 2 0.000242( 19) 0 X 7 0.000000( 7) 1 -0.000005( 14) 6 0.000010( 20) 0 7 H 7 -0.000018( 8) 8 -0.000011( 15) 1 -0.000001( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000598535 RMS 0.000170122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 17 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 10 11 12 13 14 15 16 17 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.60455 hox 0.00606 0.07651 hcclh1 -0.03329 0.00450 0.33157 hcclh2 0.04141 0.01085 -0.14332 0.33092 ocxcl -0.02588 0.05000 0.01418 -0.01082 0.20382 hoxc -0.01149 0.04332 0.00773 0.00329 0.02187 ccl 0.00422 0.01441 0.00092 -0.00124 0.00604 ch1 -0.00374 -0.01012 -0.00217 -0.00319 -0.00982 ch2 -0.00418 -0.00772 -0.00230 -0.00349 -0.02017 ch3 -0.00314 -0.01289 -0.00174 -0.00253 -0.00049 ho 0.00593 0.01300 0.00230 0.00415 0.00724 hccl1 0.17036 -0.01547 -0.04656 0.04427 -0.01141 hccl2 -0.06268 -0.02915 -0.00838 -0.03661 -0.10581 hccl3 -0.06627 -0.00952 0.03993 -0.00698 0.11344 CO -0.00697 -0.05258 -0.00792 -0.00665 -0.06075 hoxc ccl ch1 ch2 ch3 hoxc 0.03709 ccl 0.01563 0.05320 ch1 -0.00666 0.00270 0.40517 ch2 -0.00222 0.00236 0.00499 0.40220 ch3 -0.00543 0.00343 0.00669 0.00552 0.40549 ho 0.00591 -0.00298 -0.00727 -0.00564 -0.00738 hccl1 -0.02494 0.03522 -0.00192 -0.00078 -0.00122 hccl2 -0.01898 0.02805 0.00127 0.00453 0.00065 hccl3 -0.00342 0.03231 -0.00310 -0.00299 -0.00205 CO -0.02675 0.04144 0.01045 0.00782 0.01125 ho hccl1 hccl2 hccl3 CO ho 0.48539 hccl1 -0.00222 0.31000 hccl2 -0.00478 -0.03779 0.29108 hccl3 -0.00248 -0.02372 -0.06752 0.33485 CO -0.01315 -0.04980 -0.01875 -0.07411 0.09553 Eigenvalues --- -0.04107 0.00736 0.07023 0.09301 0.17403 Eigenvalues --- 0.18751 0.22360 0.26474 0.39741 0.39878 Eigenvalues --- 0.41249 0.45328 0.48169 0.51000 0.73434 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 0.00116 0.30646 0.01408 0.00527 0.08865 hoxc ccl ch1 ch2 ch3 1 0.25695 -0.57629 0.00393 0.00269 0.00257 ho hccl1 hccl2 hccl3 CO 1 0.00400 0.21606 0.21965 0.20369 0.60282 RFO step: Lambda0=5.896625284D-08 Lambda=-1.36617981D-06. Linear search not attempted -- option 19 set. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.61304 -0.00020 0.00000 -0.00032 -0.00032 1.61272 hox 0.98809 -0.00001 0.00000 -0.00146 -0.00146 0.98663 hcclh1 2.08874 0.00010 0.00000 0.00013 0.00013 2.08887 hcclh2 -2.10067 0.00002 0.00000 0.00006 0.00006 -2.10061 ocxcl 3.19572 0.00024 0.00000 -0.00014 -0.00014 3.19557 hoxc 2.01626 0.00000 0.00000 0.00026 0.00026 2.01653 ccl 3.96198 -0.00008 0.00000 -0.00023 -0.00023 3.96175 ch1 2.02810 -0.00001 0.00000 0.00001 0.00001 2.02811 ch2 2.03143 -0.00003 0.00000 -0.00005 -0.00005 2.03138 ch3 2.02778 0.00000 0.00000 0.00000 0.00000 2.02778 ho 1.82138 -0.00002 0.00000 -0.00005 -0.00005 1.82133 hccl1 1.71064 0.00008 0.00000 0.00012 0.00012 1.71075 hccl2 1.68859 -0.00025 0.00000 -0.00088 -0.00088 1.68772 hccl3 1.70568 0.00060 0.00000 0.00120 0.00120 1.70688 CO 4.06392 -0.00017 0.00000 -0.00169 -0.00169 4.06223 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.001688 0.001800 YES RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-6.535986D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 2.096468( 1) 3 3 H 1 1.073228( 2) 2 98.019( 9) 4 4 H 1 1.074960( 3) 2 96.699( 10) 3 119.683( 16) 0 5 5 H 1 1.073055( 4) 2 97.797( 11) 3 -120.356( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.149641( 6) 6 92.402( 13) 2 183.093( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963807( 8) 8 56.530( 15) 1 115.539( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.096468 3 1 1.062735 0.000000 -0.149713 4 1 -0.528690 -0.927525 -0.125399 5 1 -0.537277 0.917381 -0.145576 6 -1 -1.000000 0.000000 0.000000 7 8 0.090102 0.115878 -2.144624 8 -1 -0.909020 0.118140 -2.186477 9 1 -0.426446 -0.588607 -2.551812 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.096468 0.000000 3 H 1.073228 2.484902 0.000000 4 H 1.074960 2.465058 1.842152 0.000000 5 H 1.073055 2.481334 1.844355 1.845036 0.000000 6 X 1.000000 2.322753 2.068161 1.047931 1.037734 7 O 2.149641 4.243631 2.222411 2.355602 2.243257 8 X 2.370856 4.379943 2.837284 2.342244 2.223118 9 H 2.653311 4.704767 2.886901 2.452101 2.840820 6 7 8 9 6 X 0.000000 7 O 2.408560 0.000000 8 X 2.191556 1.000000 0.000000 9 H 2.680890 0.963807 0.930505 0.000000 Interatomic angles: Cl2-C1-H3= 98.0188 Cl2-C1-H4= 96.6991 H3-C1-H4=118.0824 Cl2-C1-H5= 97.7971 H3-C1-H5=118.4817 H4-C1-H5=118.3975 Cl2-C1-X6= 90. H3-C1-X6=171.9812 H4-C1-X6= 60.5395 H5-C1-X6= 59.9538 Cl2-C1-O7=176.0846 H3-C1-O7= 79.5908 H4-C1-O7= 87.1767 H5-C1-O7= 80.7671 X6-C1-O7= 92.4022 C1-O7-X8= 90. C1-O7-H9=111.0773 X8-O7-H9= 56.5298 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.443040 0.016055 0.001625 2 17 -1.653359 -0.000867 -0.000369 3 1 0.598614 -0.608257 -0.857357 4 1 0.559983 1.078051 -0.116818 5 1 0.591118 -0.408130 0.976093 6 8 2.588781 -0.113342 -0.000965 7 1 2.988903 0.763480 0.002328 ---------------------------------------------------------- Rotational constants (GHZ): 120.6969977 2.3362731 2.3281204 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.8243115043 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.314D-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) = -574.554827927 A.U. after 8 cycles Convg = 0.7141D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37257876 words. Actual scratch disk usage= 36794369 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 = 0.2253661406D-01 E2= -0.7333336304D-01 alpha-beta T2 = 0.1305545695D+00 E2= -0.4684632149D+00 beta-beta T2 = 0.2253661406D-01 E2= -0.7333336304D-01 ANorm= 0.1084263712D+01 E2 = -0.6151299409D+00 EUMP2 = -0.57516995786792D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082700 0.000014582 0.000023738 2 17 -0.000022929 -0.000067107 -0.000026818 3 1 -0.000005714 0.000024121 -0.000009113 4 1 -0.000024755 0.000015918 0.000081084 5 1 0.000015144 -0.000021956 -0.000169634 6 8 -0.000041472 0.000037678 0.000105695 7 1 -0.000002974 -0.000003236 -0.000004952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169634 RMS 0.000055782 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000027( 1) 3 H 1 -0.000004( 2) 2 0.000020( 9) 4 H 1 -0.000011( 3) 2 -0.000163( 10) 3 0.000059( 16) 0 5 H 1 -0.000003( 4) 2 0.000348( 11) 3 0.000004( 17) 0 X 1 0.000000( 5) 2 -0.000160( 12) 3 -0.000015( 18) 0 6 O 1 -0.000101( 6) 6 -0.000161( 13) 2 0.000166( 19) 0 X 7 0.000000( 7) 1 0.000003( 14) 6 0.000001( 20) 0 7 H 7 0.000006( 8) 8 0.000000( 15) 1 0.000004( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000348117 RMS 0.000107380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 18 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 10 11 12 13 14 15 16 17 18 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.59770 hox -0.01018 0.07841 hcclh1 -0.03048 0.01063 0.33035 hcclh2 0.04246 0.01092 -0.14376 0.33088 ocxcl -0.02190 0.06570 0.01178 -0.01202 0.19719 hoxc -0.01042 0.04502 0.00759 0.00320 0.02218 ccl 0.00139 0.01073 0.00191 -0.00096 0.00823 ch1 -0.00372 -0.01064 -0.00215 -0.00316 -0.00985 ch2 -0.00486 -0.00904 -0.00203 -0.00340 -0.01968 ch3 -0.00318 -0.01323 -0.00169 -0.00250 -0.00034 ho 0.00558 0.01350 0.00243 0.00414 0.00783 hccl1 0.17200 -0.01273 -0.04724 0.04402 -0.01357 hccl2 -0.07512 -0.04693 -0.00344 -0.03528 -0.09474 hccl3 -0.04651 0.02918 0.03171 -0.00980 0.09554 CO -0.02698 -0.06278 -0.00031 -0.00572 -0.04217 hoxc ccl ch1 ch2 ch3 hoxc 0.03654 ccl 0.01565 0.05303 ch1 -0.00668 0.00265 0.40518 ch2 -0.00218 0.00216 0.00499 0.40216 ch3 -0.00545 0.00337 0.00669 0.00552 0.40549 ho 0.00582 -0.00291 -0.00729 -0.00565 -0.00740 hccl1 -0.02468 0.03529 -0.00190 -0.00067 -0.00115 hccl2 -0.01820 0.02479 0.00115 0.00354 0.00045 hccl3 -0.00384 0.03769 -0.00297 -0.00132 -0.00167 CO -0.02508 0.03682 0.01005 0.00630 0.01092 ho hccl1 hccl2 hccl3 CO ho 0.48543 hccl1 -0.00223 0.30988 hccl2 -0.00492 -0.03562 0.27307 hccl3 -0.00196 -0.02736 -0.03605 0.28230 CO -0.01283 -0.04661 -0.04286 -0.02655 0.07304 Eigenvalues --- -0.04155 0.00237 0.07073 0.07697 0.17047 Eigenvalues --- 0.18603 0.22353 0.25449 0.39377 0.39877 Eigenvalues --- 0.40637 0.43492 0.46169 0.49328 0.72880 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 0.02821 0.35844 0.00743 0.00410 0.09079 hoxc ccl ch1 ch2 ch3 1 0.21271 -0.52226 0.00326 0.00450 0.00209 ho hccl1 hccl2 hccl3 CO 1 0.00355 0.19229 0.26447 0.10696 0.65269 RFO step: Lambda0=4.203607301D-08 Lambda=-1.86228707D-06. Linear search not attempted -- option 19 set. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.61272 -0.00016 0.00000 -0.00056 -0.00056 1.61216 hox 0.98663 0.00000 0.00000 -0.01312 -0.01312 0.97351 hcclh1 2.08887 0.00006 0.00000 0.00021 0.00021 2.08908 hcclh2 -2.10061 0.00000 0.00000 0.00025 0.00025 -2.10036 ocxcl 3.19557 0.00017 0.00000 0.00158 0.00158 3.19715 hoxc 2.01653 0.00000 0.00000 0.01720 0.01720 2.03373 ccl 3.96175 -0.00003 0.00000 -0.00486 -0.00486 3.95689 ch1 2.02811 0.00000 0.00000 0.00007 0.00007 2.02818 ch2 2.03138 -0.00001 0.00000 -0.00008 -0.00008 2.03130 ch3 2.02778 0.00000 0.00000 -0.00010 -0.00010 2.02768 ho 1.82133 0.00001 0.00000 0.00009 0.00009 1.82142 hccl1 1.71075 0.00002 0.00000 0.00176 0.00176 1.71251 hccl2 1.68772 -0.00016 0.00000 -0.00051 -0.00051 1.68721 hccl3 1.70688 0.00035 0.00000 0.00278 0.00278 1.70966 CO 4.06223 -0.00010 0.00000 -0.00171 -0.00171 4.06052 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.017198 0.001800 NO RMS Displacement 0.005822 0.001200 NO Predicted change in Energy=-9.091802D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 2.093895( 1) 3 3 H 1 1.073267( 2) 2 98.119( 9) 4 4 H 1 1.074916( 3) 2 96.670( 10) 3 119.695( 16) 0 5 5 H 1 1.073002( 4) 2 97.956( 11) 3 -120.342( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.148734( 6) 6 92.370( 13) 2 183.183( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963853( 8) 8 55.778( 15) 1 116.524( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.093895 3 1 1.062508 0.000000 -0.151585 4 1 -0.528895 -0.927430 -0.124850 5 1 -0.536816 0.917117 -0.148519 6 -1 -1.000000 0.000000 0.000000 7 8 0.088854 0.119211 -2.143583 8 -1 -0.910291 0.121507 -2.184871 9 1 -0.438034 -0.571793 -2.560615 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.093895 0.000000 3 H 1.073267 2.484171 0.000000 4 H 1.074916 2.462253 1.842120 0.000000 5 H 1.073002 2.481471 1.843625 1.844715 0.000000 6 X 1.000000 2.320430 2.068071 1.047689 1.038123 7 O 2.148734 4.240086 2.220421 2.356343 2.237945 8 X 2.370033 4.376213 2.835657 2.342951 2.217929 9 H 2.659995 4.709914 2.895168 2.463267 2.836338 6 7 8 9 6 X 0.000000 7 O 2.407232 0.000000 8 X 2.190086 1.000000 0.000000 9 H 2.683189 0.963853 0.919170 0.000000 Interatomic angles: Cl2-C1-H3= 98.1194 Cl2-C1-H4= 96.6699 H3-C1-H4=118.0796 Cl2-C1-H5= 97.9561 H3-C1-H5=118.4069 H4-C1-H5=118.3729 Cl2-C1-X6= 90. H3-C1-X6=171.8806 H4-C1-X6= 60.5256 H5-C1-X6= 59.9805 Cl2-C1-O7=176.0322 H3-C1-O7= 79.5233 H4-C1-O7= 87.2684 H5-C1-O7= 80.5135 X6-C1-O7= 92.37 C1-O7-X8= 90. C1-O7-H9=111.6697 X8-O7-H9= 55.7782 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.441642 0.016907 -0.000390 2 17 -1.652176 -0.001075 0.000244 3 1 0.598467 -0.622393 -0.848094 4 1 0.557353 1.076724 -0.137660 5 1 0.593957 -0.389800 0.980794 6 8 2.586423 -0.113356 -0.000048 7 1 2.995978 0.759149 0.003541 ---------------------------------------------------------- Rotational constants (GHZ): 120.9123785 2.3395881 2.3314637 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.8795798754 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.308D-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) = -574.554791791 A.U. after 10 cycles Convg = 0.5554D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37257876 words. Actual scratch disk usage= 36794369 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 = 0.2253678039D-01 E2= -0.7334554371D-01 alpha-beta T2 = 0.1305252814D+00 E2= -0.4684743756D+00 beta-beta T2 = 0.2253678039D-01 E2= -0.7334554371D-01 ANorm= 0.1084250360D+01 E2 = -0.6151654630D+00 EUMP2 = -0.57516995725428D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076828 0.000009147 0.000423516 2 17 0.000023289 0.000009693 -0.000008737 3 1 0.000013211 -0.000040531 -0.000037127 4 1 0.000006790 -0.000020075 -0.000086382 5 1 -0.000020049 0.000013470 -0.000002110 6 8 0.000048461 0.000057378 -0.000383673 7 1 0.000005125 -0.000029081 0.000094514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423516 RMS 0.000131005 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000009( 1) 3 H 1 0.000018( 2) 2 0.000071( 9) 4 H 1 0.000024( 3) 2 0.000171( 10) 3 -0.000032( 16) 0 5 H 1 0.000022( 4) 2 -0.000002( 11) 3 -0.000021( 17) 0 X 1 0.000000( 5) 2 0.000078( 12) 3 -0.000028( 18) 0 6 O 1 0.000292( 6) 6 0.000077( 13) 2 -0.000097( 19) 0 X 7 0.000000( 7) 1 -0.000092( 14) 6 -0.000037( 20) 0 7 H 7 -0.000023( 8) 8 -0.000008( 15) 1 -0.000145( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000292252 RMS 0.000091598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 19 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 10 11 12 13 14 15 16 17 19 18 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.59406 hox -0.00863 0.08306 hcclh1 -0.02875 0.00978 0.32955 hcclh2 0.04305 0.00998 -0.14396 0.33093 ocxcl -0.01872 0.06534 0.00998 -0.01267 0.19285 hoxc -0.01549 0.04730 0.00951 0.00342 0.02826 ccl -0.00418 0.01374 0.00382 -0.00108 0.01341 ch1 -0.00371 -0.01054 -0.00213 -0.00314 -0.00987 ch2 -0.00507 -0.00869 -0.00192 -0.00336 -0.01946 ch3 -0.00310 -0.01306 -0.00169 -0.00250 -0.00038 ho 0.00552 0.01349 0.00243 0.00411 0.00808 hccl1 0.17441 -0.01298 -0.04811 0.04400 -0.01631 hccl2 -0.07934 -0.04210 -0.00162 -0.03488 -0.08953 hccl3 -0.03462 0.02492 0.02658 -0.01093 0.08202 CO -0.02958 -0.05253 0.00057 -0.00606 -0.03777 hoxc ccl ch1 ch2 ch3 hoxc 0.04119 ccl 0.01489 0.05166 ch1 -0.00715 0.00255 0.40519 ch2 -0.00286 0.00189 0.00500 0.40216 ch3 -0.00593 0.00337 0.00670 0.00553 0.40550 ho 0.00646 -0.00268 -0.00731 -0.00566 -0.00742 hccl1 -0.02525 0.03632 -0.00185 -0.00055 -0.00112 hccl2 -0.02409 0.02086 0.00109 0.00337 0.00046 hccl3 0.00432 0.04937 -0.00283 -0.00070 -0.00162 CO -0.02940 0.03757 0.00993 0.00631 0.01091 ho hccl1 hccl2 hccl3 CO ho 0.48547 hccl1 -0.00234 0.30929 hccl2 -0.00480 -0.03382 0.26956 hccl3 -0.00220 -0.03268 -0.02504 0.24999 CO -0.01251 -0.04660 -0.04271 -0.02297 0.07978 Eigenvalues --- -0.03700 0.00849 0.07149 0.07452 0.16836 Eigenvalues --- 0.18548 0.22346 0.24868 0.38272 0.39877 Eigenvalues --- 0.40191 0.42490 0.45944 0.49202 0.72699 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 0.02016 0.24895 0.01044 0.00682 0.08923 hoxc ccl ch1 ch2 ch3 1 0.29664 -0.58469 0.00381 0.00344 0.00177 ho hccl1 hccl2 hccl3 CO 1 0.00379 0.20726 0.24924 0.14505 0.61113 RFO step: Lambda0=9.571107818D-07 Lambda=-3.14165004D-06. Linear search not attempted -- option 19 set. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.61216 0.00008 0.00000 0.00018 0.00018 1.61234 hox 0.97351 -0.00001 0.00000 0.00916 0.00916 0.98267 hcclh1 2.08908 -0.00003 0.00000 -0.00010 -0.00010 2.08898 hcclh2 -2.10036 -0.00002 0.00000 -0.00016 -0.00016 -2.10052 ocxcl 3.19715 -0.00010 0.00000 -0.00133 -0.00133 3.19582 hoxc 2.03373 -0.00014 0.00000 -0.01516 -0.01516 2.01857 ccl 3.95689 -0.00001 0.00000 0.00412 0.00412 3.96101 ch1 2.02818 0.00002 0.00000 -0.00007 -0.00007 2.02811 ch2 2.03130 0.00002 0.00000 0.00006 0.00006 2.03136 ch3 2.02768 0.00002 0.00000 0.00007 0.00007 2.02775 ho 1.82142 -0.00002 0.00000 -0.00006 -0.00006 1.82136 hccl1 1.71251 0.00007 0.00000 -0.00138 -0.00138 1.71113 hccl2 1.68721 0.00017 0.00000 -0.00026 -0.00026 1.68695 hccl3 1.70966 0.00000 0.00000 -0.00119 -0.00119 1.70847 CO 4.06052 0.00029 0.00000 0.00029 0.00029 4.06081 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.015160 0.001800 NO RMS Displacement 0.004733 0.001200 NO Predicted change in Energy=-1.091307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 2.096074( 1) 3 3 H 1 1.073232( 2) 2 98.040( 9) 4 4 H 1 1.074947( 3) 2 96.655( 10) 3 119.689( 16) 0 5 5 H 1 1.073041( 4) 2 97.888( 11) 3 -120.351( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.148888( 6) 6 92.380( 13) 2 183.107( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963821( 8) 8 56.303( 15) 1 115.655( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.096074 3 1 1.062682 0.000000 -0.150113 4 1 -0.528833 -0.927538 -0.124579 5 1 -0.537075 0.917214 -0.147262 6 -1 -1.000000 0.000000 0.000000 7 8 0.089244 0.116373 -2.143878 8 -1 -0.909894 0.118624 -2.185347 9 1 -0.430605 -0.585389 -2.551602 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.096074 0.000000 3 H 1.073232 2.484884 0.000000 4 H 1.074947 2.463999 1.842253 0.000000 5 H 1.073041 2.482396 1.844048 1.844910 0.000000 6 X 1.000000 2.322397 2.068137 1.047781 1.037915 7 O 2.148888 4.242488 2.221762 2.355704 2.240558 8 X 2.370173 4.378647 2.836777 2.342313 2.220480 9 H 2.653069 4.704147 2.887860 2.452990 2.837253 6 7 8 9 6 X 0.000000 7 O 2.407532 0.000000 8 X 2.190419 1.000000 0.000000 9 H 2.679098 0.963821 0.927089 0.000000 Interatomic angles: Cl2-C1-H3= 98.0403 Cl2-C1-H4= 96.6551 H3-C1-H4=118.0937 Cl2-C1-H5= 97.888 H3-C1-H5=118.4506 H4-C1-H5=118.3869 Cl2-C1-X6= 90. H3-C1-X6=171.9597 H4-C1-X6= 60.5304 H5-C1-X6= 59.9658 Cl2-C1-O7=176.0868 H3-C1-O7= 79.5915 H4-C1-O7= 87.2222 H5-C1-O7= 80.6525 X6-C1-O7= 92.3802 C1-O7-X8= 90. C1-O7-H9=111.1132 X8-O7-H9= 56.303 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.442990 0.016035 0.001024 2 17 -1.653016 -0.000885 -0.000172 3 1 0.598668 -0.612380 -0.854946 4 1 0.559074 1.077536 -0.122474 5 1 0.593085 -0.403417 0.977215 6 8 2.587983 -0.113278 -0.000692 7 1 2.988642 0.763313 0.002510 ---------------------------------------------------------- Rotational constants (GHZ): 120.7249274 2.3374321 2.3292686 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.8411701962 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.313D-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) = -574.554807758 A.U. after 10 cycles Convg = 0.5019D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37257876 words. Actual scratch disk usage= 36794369 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 = 0.2253769593D-01 E2= -0.7333869236D-01 alpha-beta T2 = 0.1305523929D+00 E2= -0.4684732420D+00 beta-beta T2 = 0.2253769593D-01 E2= -0.7333869236D-01 ANorm= 0.1084263706D+01 E2 = -0.6151506267D+00 EUMP2 = -0.57516995838438D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044326 0.000015736 -0.000010585 2 17 -0.000016944 -0.000013530 0.000002595 3 1 0.000008047 -0.000008988 0.000014132 4 1 -0.000006148 0.000000007 0.000025566 5 1 -0.000004598 -0.000000536 -0.000021339 6 8 -0.000035502 0.000006616 -0.000008060 7 1 0.000010819 0.000000694 -0.000002307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044326 RMS 0.000016629 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000003( 1) 3 H 1 0.000006( 2) 2 -0.000031( 9) 4 H 1 0.000000( 3) 2 -0.000052( 10) 3 0.000011( 16) 0 5 H 1 0.000005( 4) 2 0.000042( 11) 3 -0.000009( 17) 0 X 1 0.000000( 5) 2 -0.000091( 12) 3 -0.000020( 18) 0 6 O 1 0.000010( 6) 6 -0.000092( 13) 2 0.000031( 19) 0 X 7 0.000000( 7) 1 0.000010( 14) 6 -0.000014( 20) 0 7 H 7 -0.000005( 8) 8 0.000017( 15) 1 0.000004( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000092116 RMS 0.000034232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 20 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 10 11 12 13 14 15 16 17 18 19 20 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.59212 hox -0.01003 0.07080 hcclh1 -0.02794 0.00840 0.32925 hcclh2 0.04347 0.00853 -0.14399 0.33109 ocxcl -0.01518 0.05784 0.00869 -0.01266 0.18704 hoxc -0.01841 0.04355 0.00989 0.00295 0.02816 ccl -0.00880 0.01630 0.00514 -0.00154 0.01681 ch1 -0.00345 -0.00936 -0.00221 -0.00318 -0.00999 ch2 -0.00479 -0.00789 -0.00200 -0.00337 -0.01953 ch3 -0.00288 -0.01187 -0.00178 -0.00256 -0.00053 ho 0.00541 0.01182 0.00246 0.00415 0.00801 hccl1 0.17673 -0.01331 -0.04875 0.04420 -0.01796 hccl2 -0.07952 -0.04129 -0.00185 -0.03497 -0.08886 hccl3 -0.02822 0.02612 0.02474 -0.01089 0.07492 CO -0.02597 -0.05131 -0.00174 -0.00704 -0.04462 hoxc ccl ch1 ch2 ch3 hoxc 0.03979 ccl 0.01580 0.05323 ch1 -0.00687 0.00248 0.40521 ch2 -0.00279 0.00167 0.00503 0.40220 ch3 -0.00564 0.00341 0.00673 0.00556 0.40554 ho 0.00606 -0.00253 -0.00732 -0.00568 -0.00744 hccl1 -0.02551 0.03624 -0.00184 -0.00045 -0.00114 hccl2 -0.02623 0.01765 0.00164 0.00395 0.00097 hccl3 0.00902 0.05739 -0.00357 -0.00132 -0.00235 CO -0.03040 0.03812 0.01094 0.00731 0.01192 ho hccl1 hccl2 hccl3 CO ho 0.48546 hccl1 -0.00237 0.30921 hccl2 -0.00530 -0.03215 0.27248 hccl3 -0.00166 -0.03690 -0.02444 0.23431 CO -0.01377 -0.04660 -0.03520 -0.03320 0.09044 Eigenvalues --- -0.03798 0.00753 0.06977 0.07596 0.15958 Eigenvalues --- 0.18542 0.22330 0.24657 0.37690 0.39877 Eigenvalues --- 0.40111 0.42401 0.45925 0.49189 0.72610 Eigenvectors required to have negative eigenvalues: ocx hox hcclh1 hcclh2 ocxcl 1 -0.00725 -0.25943 -0.01717 -0.01091 -0.10381 hoxc ccl ch1 ch2 ch3 1 -0.29274 0.60504 -0.00322 -0.00275 -0.00106 ho hccl1 hccl2 hccl3 CO 1 -0.00524 -0.21605 -0.22922 -0.18467 -0.57992 RFO step: Lambda0=6.087509663D-11 Lambda=-4.07176523D-08. Linear search not attempted -- option 19 set. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.61234 -0.00009 0.00000 -0.00018 -0.00018 1.61216 hox 0.98267 0.00002 0.00000 0.00055 0.00055 0.98322 hcclh1 2.08898 0.00001 0.00000 0.00000 0.00000 2.08897 hcclh2 -2.10052 -0.00001 0.00000 -0.00003 -0.00003 -2.10055 ocxcl 3.19582 0.00003 0.00000 -0.00007 -0.00007 3.19575 hoxc 2.01857 0.00000 0.00000 -0.00066 -0.00066 2.01790 ccl 3.96101 0.00000 0.00000 -0.00003 -0.00003 3.96098 ch1 2.02811 0.00001 0.00000 0.00001 0.00001 2.02813 ch2 2.03136 0.00000 0.00000 0.00000 0.00000 2.03136 ch3 2.02775 0.00000 0.00000 0.00002 0.00002 2.02777 ho 1.82136 -0.00001 0.00000 -0.00001 -0.00001 1.82134 hccl1 1.71113 -0.00003 0.00000 -0.00002 -0.00002 1.71110 hccl2 1.68695 -0.00005 0.00000 -0.00023 -0.00023 1.68672 hccl3 1.70847 0.00004 0.00000 0.00013 0.00013 1.70860 CO 4.06081 0.00001 0.00000 0.00006 0.00006 4.06087 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000662 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-2.032835D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ocx 92.3802 -DE/DX = -0.0001 ! ! hox 56.303 -DE/DX = 0. ! ! hcclh1 119.6895 -DE/DX = 0. ! ! hcclh2 -120.3511 -DE/DX = 0. ! ! ocxcl 183.107 -DE/DX = 0. ! ! hoxc 115.6553 -DE/DX = 0. ! ! ccl 2.0961 -DE/DX = 0. ! ! ch1 1.0732 -DE/DX = 0. ! ! ch2 1.0749 -DE/DX = 0. ! ! ch3 1.073 -DE/DX = 0. ! ! ho 0.9638 -DE/DX = 0. ! ! hccl1 98.0403 -DE/DX = 0. ! ! hccl2 96.6551 -DE/DX = -0.0001 ! ! hccl3 97.888 -DE/DX = 0. ! ! CO 2.1489 -DE/DX = 0. ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 2.096074( 1) 3 3 H 1 1.073232( 2) 2 98.040( 9) 4 4 H 1 1.074947( 3) 2 96.655( 10) 3 119.689( 16) 0 5 5 H 1 1.073041( 4) 2 97.888( 11) 3 -120.351( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.148888( 6) 6 92.380( 13) 2 183.107( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963821( 8) 8 56.303( 15) 1 115.655( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 2.096074 3 1 1.062682 0.000000 -0.150113 4 1 -0.528833 -0.927538 -0.124579 5 1 -0.537075 0.917214 -0.147262 6 -1 -1.000000 0.000000 0.000000 7 8 0.089244 0.116373 -2.143878 8 -1 -0.909894 0.118624 -2.185347 9 1 -0.430605 -0.585389 -2.551602 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 2.096074 0.000000 3 H 1.073232 2.484884 0.000000 4 H 1.074947 2.463999 1.842253 0.000000 5 H 1.073041 2.482396 1.844048 1.844910 0.000000 6 X 1.000000 2.322397 2.068137 1.047781 1.037915 7 O 2.148888 4.242488 2.221762 2.355704 2.240558 8 X 2.370173 4.378647 2.836777 2.342313 2.220480 9 H 2.653069 4.704147 2.887860 2.452990 2.837253 6 7 8 9 6 X 0.000000 7 O 2.407532 0.000000 8 X 2.190419 1.000000 0.000000 9 H 2.679098 0.963821 0.927089 0.000000 Interatomic angles: Cl2-C1-H3= 98.0403 Cl2-C1-H4= 96.6551 H3-C1-H4=118.0937 Cl2-C1-H5= 97.888 H3-C1-H5=118.4506 H4-C1-H5=118.3869 Cl2-C1-X6= 90. H3-C1-X6=171.9597 H4-C1-X6= 60.5304 H5-C1-X6= 59.9658 Cl2-C1-O7=176.0868 H3-C1-O7= 79.5915 H4-C1-O7= 87.2222 H5-C1-O7= 80.6525 X6-C1-O7= 92.3802 C1-O7-X8= 90. C1-O7-H9=111.1132 X8-O7-H9= 56.303 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.442990 0.016035 0.001024 2 17 -1.653016 -0.000885 -0.000172 3 1 0.598668 -0.612380 -0.854946 4 1 0.559074 1.077536 -0.122474 5 1 0.593085 -0.403417 0.977215 6 8 2.587983 -0.113278 -0.000692 7 1 2.988642 0.763313 0.002510 ---------------------------------------------------------- Rotational constants (GHZ): 120.7249274 2.3374321 2.3292686 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.8411701962 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.60627 -20.25125 -11.13972 -10.33264 -7.80019 Alpha occ. eigenvalues -- -7.79879 -7.79878 -0.98684 -0.88054 -0.74592 Alpha occ. eigenvalues -- -0.45391 -0.45006 -0.33669 -0.28742 -0.24738 Alpha occ. eigenvalues -- -0.24593 -0.18428 -0.16689 Alpha virt. eigenvalues -- 0.21164 0.22695 0.24445 0.24631 0.28163 Alpha virt. eigenvalues -- 0.28383 0.29013 0.36436 0.39545 0.40608 Alpha virt. eigenvalues -- 0.42879 0.45474 0.46127 0.48524 0.49353 Alpha virt. eigenvalues -- 0.50605 0.63067 0.69292 0.69708 0.73439 Alpha virt. eigenvalues -- 0.78744 0.78765 0.94402 0.95810 0.96636 Alpha virt. eigenvalues -- 0.97310 1.10680 1.22208 1.31784 1.32090 Alpha virt. eigenvalues -- 1.35465 1.37096 1.37208 1.44377 1.47595 Alpha virt. eigenvalues -- 1.49041 1.61700 1.62013 1.63926 1.82109 Alpha virt. eigenvalues -- 1.86675 1.86747 1.92404 1.93180 1.97656 Alpha virt. eigenvalues -- 2.21560 2.26443 2.27153 2.43602 2.49953 Alpha virt. eigenvalues -- 2.50147 2.62943 2.84255 2.84269 2.87449 Alpha virt. eigenvalues -- 2.93852 2.94027 3.02907 3.09325 3.12864 Alpha virt. eigenvalues -- 3.13766 3.39690 3.52100 3.57113 3.69999 Alpha virt. eigenvalues -- 3.82018 3.83551 4.27543 4.27729 4.55996 Alpha virt. eigenvalues -- 5.83567 5.89802 6.36183 10.59892 25.20663 Alpha virt. eigenvalues -- 26.89568 26.89594 27.28290 51.87838 219.45575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000645 0.084438 0.426660 0.416734 0.425584 -0.024621 2 Cl 0.084438 17.504057 -0.058279 -0.060503 -0.059194 0.029069 3 H 0.426660 -0.058279 0.514177 -0.012923 -0.010530 -0.068730 4 H 0.416734 -0.060503 -0.012923 0.549490 -0.013050 -0.046938 5 H 0.425584 -0.059194 -0.010530 -0.013050 0.517977 -0.068839 6 O -0.024621 0.029069 -0.068730 -0.046938 -0.068839 8.932915 7 H 0.007107 0.000621 0.002738 0.002875 0.002421 0.205760 7 1 C 0.007107 2 Cl 0.000621 3 H 0.002738 4 H 0.002875 5 H 0.002421 6 O 0.205760 7 H 0.619939 Total atomic charges: 1 1 C -0.336547 2 Cl -0.440209 3 H 0.206886 4 H 0.164316 5 H 0.205631 6 O -0.958615 7 H 0.158539 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.240286 2 Cl -0.440209 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 O -0.800077 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 502.8471 Charge= -1.0000 electrons Dipole moment (Debye): X= -3.5074 Y= 1.6883 Z= 0.0131 Tot= 3.8927 Quadrupole moment (Debye-Ang): XX= -64.2921 YY= -28.4645 ZZ= -30.0129 XY= 5.4188 XZ= 0.0287 YZ= 0.0071 Octapole moment (Debye-Ang**2): XXX= -53.3624 YYY= 2.4237 ZZZ= 0.3912 XYY= 3.6649 XXY= 16.8857 XXZ= 0.0762 XZZ= -0.7092 YZZ= -0.6274 YYZ= -0.3569 XYZ= 0.0265 Hexadecapole moment (Debye-Ang**3): XXXX= -817.6354 YYYY= -42.9084 ZZZZ= -43.0761 XXXY= 54.2464 XXXZ= 0.2277 YYYX= 5.7439 YYYZ= -0.0136 ZZZX= 0.2556 ZZZY= 0.0012 XXYY= -107.3745 XXZZ= -119.6454 YYZZ= -14.4928 XXYZ= 0.0398 YYXZ= -0.2024 ZZXY= 0.8141 N-N= 8.884117019623D+01 E-N=-1.551880472475D+03 KE= 5.745155604770D+02 1\1\GINC-SHIVA\FTS\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\26-Feb-19 98\1\\# MP2(FULL)/6-311+G** OPT=(Z-MATRIX,TS,NOEIGENTEST)\\MP2(full)/6 -311+G**, SN2(MeCl by hydroxide)\\-1,1\C\Cl,1,ccl\H,1,ch1,2,hccl1\H,1, ch2,2,hccl2,3,hcclh1,0\H,1,ch3,2,hccl3,3,hcclh2,0\X,1,1.,2,90.,3,180., 0\O,1,CO,6,ocx,2,ocxcl,0\X,7,1.,1,90.,6,0.,0\H,7,ho,8,hox,1,hoxc,0\\oc x=92.38018826\hox=56.30303562\hcclh1=119.68946419\hcclh2=-120.3511388\ ocxcl=183.10704822\hoxc=115.65531013\ccl=2.0960743\ch1=1.07323185\ch2= 1.07494698\ch3=1.07304126\ho=0.96382066\hccl1=98.04030147\hccl2=96.655 11742\hccl3=97.88804719\CO=2.14888824\\Version=SGI-G94RevC.3\HF=-574.5 548078\MP2=-575.1699584\RMSD=5.019e-09\RMSF=1.663e-05\Dipole=-0.392792 6,-0.5233466,1.4065582\PG=C01 [X(C1H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 2 hours 16 minutes 14.7 seconds. File lengths (MBytes): RWF= 294 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94