Entering Gaussian System, Link 0=g94 Input=path1_28.com Output=path1_28.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-2334.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 2336. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevC.3 26-Sep-1995 28-Feb-1998 *************************************** %chk=/itchy-tmp/path1_28 %mem=16000000 %rwf=/itchy-tmp/path1_28 %d2e=/itchy-tmp/path1_28 %int=/itchy-tmp/path1_28 Default route: MaxDisk=1800000000 ----------------------------------------------- # MP2(full)/6-311+G** opt=(z-matrix) optcyc=100 ----------------------------------------------- 1/6=100,10=7,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2,29=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/6=100,10=7/3(1); 99//99; 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/6=100/3(-8); 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------------------------- MP2(full)/6-311+G**, SN2(MeCl by hydroxide) ------------------------------------------- Symbolic Z-matrix: Charge =-1 Multiplicity = 1 C 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 96.61261 hox 76.38288 hcclh1 119.66954 hcclh2 -120.16371 ocxcl 168.5992 hoxc 205.1669 ccl 1.83328 ch1 1.08071 ch2 1.0807 ch3 1.08279 ho 0.96387 hccl1 108.96526 hccl2 108.9411 hccl3 107.27241 Constants: CO 2.8 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ocx 96.6126 estimate D2E/DX2 ! ! hox 76.3829 estimate D2E/DX2 ! ! hcclh1 119.6695 estimate D2E/DX2 ! ! hcclh2 -120.1637 estimate D2E/DX2 ! ! ocxcl 168.5992 estimate D2E/DX2 ! ! hoxc 205.1669 estimate D2E/DX2 ! ! ccl 1.8333 estimate D2E/DX2 ! ! ch1 1.0807 estimate D2E/DX2 ! ! ch2 1.0807 estimate D2E/DX2 ! ! ch3 1.0828 estimate D2E/DX2 ! ! ho 0.9639 estimate D2E/DX2 ! ! hccl1 108.9653 estimate D2E/DX2 ! ! hccl2 108.9411 estimate D2E/DX2 ! ! hccl3 107.2724 estimate D2E/DX2 ! ! CO 2.8 Frozen ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.833277( 1) 3 3 H 1 1.080706( 2) 2 108.965( 9) 4 4 H 1 1.080701( 3) 2 108.941( 10) 3 119.670( 16) 0 5 5 H 1 1.082792( 4) 2 107.272( 11) 3 -120.164( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 96.613( 13) 2 168.599( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963868( 8) 8 76.383( 15) 1 205.167( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.833277 3 1 1.022040 0.000000 -0.351224 4 1 -0.505978 -0.888171 -0.350791 5 1 -0.519537 0.893957 -0.321497 6 -1 -1.000000 0.000000 0.000000 7 8 0.322436 -0.549797 -2.726492 8 -1 -0.670911 -0.572560 -2.839376 9 1 0.194655 -0.330934 -3.656445 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.833277 0.000000 3 H 1.080706 2.411765 0.000000 4 H 1.080701 2.411435 1.767396 0.000000 5 H 1.082792 2.390006 1.782275 1.782420 0.000000 6 X 1.000000 2.088278 2.052317 1.075156 1.064595 7 O 2.800000 4.604100 2.536459 2.538645 2.928710 8 X 2.973214 4.755169 3.063464 2.513934 2.917755 9 H 3.676547 5.503131 3.423240 3.424725 3.623852 6 7 8 9 6 X 0.000000 7 O 3.079752 0.000000 8 X 2.915163 1.000000 0.000000 9 H 3.860868 0.963868 1.214574 0.000000 Interatomic angles: Cl2-C1-H3=108.9653 Cl2-C1-H4=108.9411 H3-C1-H4=109.7116 Cl2-C1-H5=107.2724 H3-C1-H5=110.9327 H4-C1-H5=110.9465 Cl2-C1-X6= 90. H3-C1-X6=161.0347 H4-C1-X6= 62.0829 H5-C1-X6= 61.3268 Cl2-C1-O7=166.8423 H3-C1-O7= 64.8261 H4-C1-O7= 64.9421 H5-C1-O7= 85.8852 X6-C1-O7= 96.6126 C1-O7-X8= 90. C1-O7-H9=151.598 X8-O7-H9= 76.3829 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.112945 0.171919 0.000148 2 17 1.705970 -0.057117 -0.000059 3 1 -0.526025 -0.296498 -0.881824 4 1 -0.524710 -0.291120 0.885563 5 1 -0.302748 1.237940 -0.003103 6 8 -2.897703 -0.119831 -0.000035 7 1 -3.788708 0.247799 -0.000230 ---------------------------------------------------------- Rotational constants (GHZ): 125.2323491 2.0035825 1.9965584 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 87.1990194895 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.355D-04 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) = -574.561268625 A.U. after 14 cycles Convg = 0.5541D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.11699381D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36890833 words. Actual scratch disk usage= 36431956 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 = 0.2229665373D-01 E2= -0.7356903412D-01 alpha-beta T2 = 0.1297549811D+00 E2= -0.4706976858D+00 beta-beta T2 = 0.2229665373D-01 E2= -0.7356903412D-01 ANorm= 0.1083673516D+01 E2 = -0.6178357540D+00 EUMP2 = -0.57517910437867D+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= 3.37D-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 -0.000339705 0.000570961 0.006474022 2 17 0.000178067 -0.000282738 -0.005754088 3 1 0.000974607 0.000015894 -0.001663698 4 1 -0.000497696 -0.000826574 -0.001681749 5 1 -0.000086760 0.000133138 -0.001193235 6 8 -0.000127557 0.000210785 0.003049882 7 1 -0.000100956 0.000178535 0.000768865 ------------------------------------------------------------------- Cartesian Forces: Max 0.006474022 RMS 0.002121292 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.005754( 1) 3 H 1 0.001462( 2) 2 0.002566( 9) 4 H 1 0.001458( 3) 2 0.002609( 10) 3 0.000045( 16) 0 5 H 1 0.000506( 4) 2 0.002235( 11) 3 -0.000016( 17) 0 X 1 0.000000( 5) 2 0.000786( 12) 3 0.000002( 18) 0 6 O 1 -0.003821( 6) 6 0.000771( 13) 2 -0.001330( 19) 0 X 7 0.000000( 7) 1 -0.000356( 14) 6 0.000003( 20) 0 7 H 7 -0.000688( 8) 8 -0.000321( 15) 1 0.000636( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005754088 RMS 0.001886190 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.67755 -20.20761 -11.12420 -10.40406 -7.87219 Alpha occ. eigenvalues -- -7.86987 -7.86986 -0.96890 -0.92950 -0.75208 Alpha occ. eigenvalues -- -0.45035 -0.44531 -0.38473 -0.29524 -0.29325 Alpha occ. eigenvalues -- -0.27646 -0.13570 -0.13555 Alpha virt. eigenvalues -- 0.18875 0.22529 0.23493 0.24087 0.27415 Alpha virt. eigenvalues -- 0.27708 0.29598 0.36915 0.38835 0.41802 Alpha virt. eigenvalues -- 0.43800 0.44483 0.47508 0.49198 0.49774 Alpha virt. eigenvalues -- 0.55922 0.63526 0.68627 0.69157 0.71404 Alpha virt. eigenvalues -- 0.74554 0.74787 0.90461 0.95684 0.96518 Alpha virt. eigenvalues -- 0.99402 1.00530 1.19618 1.22924 1.24635 Alpha virt. eigenvalues -- 1.30295 1.30547 1.30665 1.51897 1.54560 Alpha virt. eigenvalues -- 1.55567 1.58704 1.59007 1.65509 1.86422 Alpha virt. eigenvalues -- 1.90897 1.92854 1.94941 1.96453 2.02234 Alpha virt. eigenvalues -- 2.15373 2.16057 2.23538 2.46054 2.59381 Alpha virt. eigenvalues -- 2.60537 2.66276 2.82411 2.82791 2.91543 Alpha virt. eigenvalues -- 2.94855 2.95974 2.96441 3.03683 3.04637 Alpha virt. eigenvalues -- 3.08140 3.37555 3.55912 3.57153 3.74823 Alpha virt. eigenvalues -- 3.86678 3.87534 4.28659 4.29726 4.60573 Alpha virt. eigenvalues -- 5.86364 5.87845 6.40737 10.56995 25.20184 Alpha virt. eigenvalues -- 26.85557 26.85774 27.34597 51.89972 219.42612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.275437 0.032112 0.402100 0.402109 0.402327 -0.002845 2 Cl 0.032112 17.194047 -0.037496 -0.037603 -0.055224 0.005442 3 H 0.402100 -0.037496 0.480552 -0.010441 -0.019337 -0.022081 4 H 0.402109 -0.037603 -0.010441 0.480865 -0.019340 -0.022009 5 H 0.402327 -0.055224 -0.019337 -0.019340 0.546204 -0.008245 6 O -0.002845 0.005442 -0.022081 -0.022009 -0.008245 8.961865 7 H 0.002767 0.000669 -0.000393 -0.000391 0.000749 0.194931 7 1 C 0.002767 2 Cl 0.000669 3 H -0.000393 4 H -0.000391 5 H 0.000749 6 O 0.194931 7 H 0.645427 Total atomic charges: 1 1 C -0.514007 2 Cl -0.101947 3 H 0.207095 4 H 0.206811 5 H 0.152866 6 O -1.107059 7 H 0.156242 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052764 2 Cl -0.101947 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 O -0.950817 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 576.9843 Charge= -1.0000 electrons Dipole moment (Debye): X= 8.3783 Y= 1.3256 Z= 0.0002 Tot= 8.4825 Quadrupole moment (Debye-Ang): XX= -65.6769 YY= -29.9682 ZZ= -30.0670 XY= -3.7549 XZ= 0.0013 YZ= -0.0002 Octapole moment (Debye-Ang**2): XXX= 76.8951 YYY= 2.2596 ZZZ= 0.0097 XYY= 4.8280 XXY= 13.2833 XXZ= -0.0047 XZZ= 4.8052 YZZ= -0.3934 YYZ= -0.0079 XYZ= -0.0010 Hexadecapole moment (Debye-Ang**3): XXXX= -874.4961 YYYY= -44.7511 ZZZZ= -42.9241 XXXY= -51.7755 XXXZ= 0.0186 YYYX= -4.0111 YYYZ= -0.0052 ZZZX= -0.0041 ZZZY= 0.0009 XXYY= -138.6686 XXZZ= -139.3219 YYZZ= -15.0961 XXYZ= -0.0005 YYXZ= 0.0040 ZZXY= -0.8007 N-N= 8.719901948953D+01 E-N=-1.547820828746D+03 KE= 5.744850616632D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.40153 hox 0.01482 0.06461 hcclh1 -0.00764 -0.00441 0.27009 hcclh2 0.03794 -0.00414 -0.11314 0.26941 ocxcl -0.08328 0.01039 0.05670 0.02128 0.49604 hoxc 0.00722 -0.04645 -0.00215 -0.00202 0.00506 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 0.15271 0.00104 -0.06276 0.06227 0.02055 hccl2 -0.09629 -0.00104 -0.02395 -0.06227 -0.11952 hccl3 -0.07891 0.00000 0.06440 0.00014 0.13841 CO 0.00000 0.00000 0.00000 0.00000 0.00000 hoxc ccl ch1 ch2 ch3 hoxc 0.12851 ccl 0.00000 0.23661 ch1 0.00000 0.00000 0.35909 ch2 0.00000 0.00000 0.00000 0.35910 ch3 0.00000 0.00000 0.00000 0.00000 0.35659 ho 0.00000 0.00000 0.00000 0.00000 0.00000 hccl1 0.00050 0.00000 0.00000 0.00000 0.00000 hccl2 -0.00051 0.00000 0.00000 0.00000 0.00000 hccl3 0.00000 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 0.54650 hccl1 0.00000 0.39029 hccl2 0.00000 0.04052 0.39026 hccl3 0.00000 0.03829 0.03825 0.39701 CO 0.00000 0.00000 0.00000 0.00000 0.02330 Eigenvalues --- 0.03738 0.12983 0.14101 0.15295 0.23661 Eigenvalues --- 0.25051 0.35659 0.35909 0.35910 0.36313 Eigenvalues --- 0.47197 0.54650 0.58482 0.676161000.00000 RFO step: Lambda=-2.01884269D-04. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.68621 0.00077 0.00000 0.00165 0.00165 1.68786 hox 1.33313 -0.00032 0.00000 -0.00149 -0.00149 1.33164 hcclh1 2.08863 0.00004 0.00000 0.00138 0.00138 2.09001 hcclh2 -2.09725 -0.00002 0.00000 0.00057 0.00057 -2.09669 ocxcl 2.94261 -0.00133 0.00000 -0.00319 -0.00319 2.93942 hoxc 3.58084 0.00064 0.00000 0.00447 0.00447 3.58530 ccl 3.46439 -0.00575 0.00000 -0.02430 -0.02430 3.44009 ch1 2.04224 0.00146 0.00000 0.00407 0.00407 2.04631 ch2 2.04223 0.00146 0.00000 0.00406 0.00406 2.04629 ch3 2.04618 0.00051 0.00000 0.00142 0.00142 2.04760 ho 1.82145 -0.00069 0.00000 -0.00126 -0.00126 1.82019 hccl1 1.90180 0.00257 0.00000 0.00511 0.00511 1.90692 hccl2 1.90138 0.00261 0.00000 0.00518 0.00518 1.90657 hccl3 1.87226 0.00224 0.00000 0.00585 0.00585 1.87811 CO 5.29123 -0.00382 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.005754 0.000450 NO RMS Force 0.002059 0.000300 NO Maximum Displacement 0.024298 0.001800 NO RMS Displacement 0.007079 0.001200 NO Predicted change in Energy=-1.008663D-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 1.820420( 1) 3 3 H 1 1.082859( 2) 2 109.258( 9) 4 4 H 1 1.082849( 3) 2 109.238( 10) 3 119.749( 16) 0 5 5 H 1 1.083542( 4) 2 107.608( 11) 3 -120.131( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 96.707( 13) 2 168.416( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963202( 8) 8 76.298( 15) 1 205.423( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.820420 3 1 1.022265 0.000000 -0.357155 4 1 -0.507303 -0.887639 -0.356794 5 1 -0.518438 0.893226 -0.327769 6 -1 -1.000000 0.000000 0.000000 7 8 0.327031 -0.558395 -2.724196 8 -1 -0.666125 -0.581848 -2.838614 9 1 0.199143 -0.338750 -3.653259 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.820420 0.000000 3 H 1.082859 2.405588 0.000000 4 H 1.082849 2.405311 1.768469 0.000000 5 H 1.083542 2.383557 1.781146 1.781137 0.000000 6 X 1.000000 2.077000 2.053561 1.076084 1.066390 7 O 2.800000 4.590456 2.529435 2.531622 2.926583 8 X 2.973214 4.742243 3.057261 2.505626 2.915819 9 H 3.674332 5.487766 3.414174 3.415703 3.618228 6 7 8 9 6 X 0.000000 7 O 3.081244 0.000000 8 X 2.916805 1.000000 0.000000 9 H 3.859922 0.963202 1.213026 0.000000 Interatomic angles: Cl2-C1-H3=109.2582 Cl2-C1-H4=109.2382 H3-C1-H4=109.4873 Cl2-C1-H5=107.6077 H3-C1-H5=110.6048 H4-C1-H5=110.6048 Cl2-C1-X6= 90. H3-C1-X6=160.7418 H4-C1-X6= 62.0637 H5-C1-X6= 61.4148 Cl2-C1-O7=166.6375 H3-C1-O7= 64.459 H4-C1-O7= 64.5748 H5-C1-O7= 85.7548 X6-C1-O7= 96.7073 C1-O7-X8= 90. C1-O7-H9=151.3374 X8-O7-H9= 76.2976 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 -0.106103 0.173883 0.000097 2 17 1.699487 -0.058006 -0.000047 3 1 -0.526174 -0.292622 -0.882228 4 1 -0.524883 -0.286503 0.886229 5 1 -0.299645 1.239993 -0.003449 6 8 -2.890538 -0.120945 0.000014 7 1 -3.779657 0.249494 -0.000443 ---------------------------------------------------------- Rotational constants (GHZ): 124.6614960 2.0157161 2.0084899 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 87.4887066490 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.144D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.561085090 A.U. after 10 cycles Convg = 0.9050D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.11121071D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36890833 words. Actual scratch disk usage= 36431914 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 = 0.2230861267D-01 E2= -0.7365217459D-01 alpha-beta T2 = 0.1296965448D+00 E2= -0.4708615054D+00 beta-beta T2 = 0.2230861267D-01 E2= -0.7365217459D-01 ANorm= 0.1083657589D+01 E2 = -0.6181658546D+00 EUMP2 = -0.57517925094411D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071821 -0.000148386 0.001588449 2 17 0.000152767 -0.000245582 -0.001821766 3 1 -0.000345546 -0.000141919 -0.001199827 4 1 0.000298550 0.000224987 -0.001209959 5 1 0.000047440 -0.000072435 -0.000940024 6 8 -0.000067476 0.000107485 0.003524120 7 1 -0.000157556 0.000275849 0.000059007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003524120 RMS 0.001036633 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.001822( 1) 3 H 1 0.000070( 2) 2 0.002551( 9) 4 H 1 0.000074( 3) 2 0.002569( 10) 3 -0.000285( 16) 0 5 H 1 0.000202( 4) 2 0.001888( 11) 3 0.000009( 17) 0 X 1 0.000000( 5) 2 0.000765( 12) 3 0.000002( 18) 0 6 O 1 -0.003589( 6) 6 0.000749( 13) 2 -0.001299( 19) 0 X 7 0.000000( 7) 1 -0.000285( 14) 6 0.000003( 20) 0 7 H 7 0.000027( 8) 8 -0.000256( 15) 1 0.000512( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003588852 RMS 0.001313817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.45D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.39988 hox 0.01584 0.06411 hcclh1 -0.00802 -0.00445 0.27062 hcclh2 0.03765 -0.00403 -0.11304 0.26940 ocxcl -0.08026 0.00856 0.05728 0.02179 0.49052 hoxc 0.00443 -0.04519 -0.00177 -0.00223 0.01000 ccl 0.01410 -0.00594 -0.00294 0.00083 -0.02484 ch1 -0.00210 0.00076 0.00071 -0.00005 0.00366 ch2 -0.00210 0.00076 0.00070 -0.00005 0.00366 ch3 -0.00093 0.00044 0.00008 -0.00008 0.00165 ho 0.00060 -0.00019 -0.00026 0.00000 -0.00103 hccl1 0.14736 0.00443 -0.06414 0.06128 0.03038 hccl2 -0.10170 0.00239 -0.02533 -0.06326 -0.10959 hccl3 -0.08390 0.00287 0.06378 -0.00061 0.14747 CO -0.00026 0.00023 -0.00021 -0.00009 0.00049 hoxc ccl ch1 ch2 ch3 hoxc 0.12547 ccl 0.01366 0.17788 ch1 -0.00159 0.00603 0.35872 ch2 -0.00160 0.00609 -0.00038 0.35870 ch3 -0.00108 0.00497 -0.00061 -0.00061 0.35621 ho 0.00035 -0.00108 -0.00002 -0.00001 0.00014 hccl1 -0.00881 0.04740 -0.00714 -0.00713 -0.00309 hccl2 -0.00990 0.04778 -0.00719 -0.00719 -0.00312 hccl3 -0.00759 0.03757 -0.00538 -0.00538 -0.00256 CO -0.00069 0.00376 -0.00063 -0.00063 -0.00022 ho hccl1 hccl2 hccl3 CO ho 0.54654 hccl1 0.00204 0.37295 hccl2 0.00206 0.02299 0.37254 hccl3 0.00147 0.02194 0.02175 0.38232 CO 0.00019 -0.00079 -0.00080 -0.00090 0.02330 Eigenvalues --- 0.03730 0.12764 0.13176 0.14107 0.16893 Eigenvalues --- 0.25042 0.35445 0.35714 0.35909 0.36289 Eigenvalues --- 0.44864 0.54663 0.58482 0.675111000.00000 RFO step: Lambda=-5.03087426D-05. Quartic linear search produced a step of 0.76798. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.68786 0.00075 0.00127 0.00159 0.00285 1.69071 hox 1.33164 -0.00026 -0.00114 -0.00115 -0.00230 1.32935 hcclh1 2.09001 -0.00029 0.00106 -0.00084 0.00022 2.09023 hcclh2 -2.09669 0.00001 0.00043 -0.00019 0.00024 -2.09645 ocxcl 2.93942 -0.00130 -0.00245 -0.00261 -0.00506 2.93435 hoxc 3.58530 0.00051 0.00343 0.00350 0.00693 3.59224 ccl 3.44009 -0.00182 -0.01866 0.00309 -0.01557 3.42452 ch1 2.04631 0.00007 0.00313 -0.00257 0.00055 2.04686 ch2 2.04629 0.00007 0.00312 -0.00254 0.00058 2.04686 ch3 2.04760 0.00020 0.00109 -0.00001 0.00108 2.04868 ho 1.82019 0.00003 -0.00097 0.00101 0.00004 1.82023 hccl1 1.90692 0.00255 0.00393 0.00520 0.00912 1.91604 hccl2 1.90657 0.00257 0.00398 0.00531 0.00929 1.91586 hccl3 1.87811 0.00189 0.00449 0.00475 0.00924 1.88735 CO 5.29123 -0.00359 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.002569 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.015569 0.001800 NO RMS Displacement 0.006252 0.001200 NO Predicted change in Energy=-5.808860D-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 1.812181( 1) 3 3 H 1 1.083152( 2) 2 109.781( 9) 4 4 H 1 1.083154( 3) 2 109.771( 10) 3 119.762( 16) 0 5 5 H 1 1.084113( 4) 2 108.137( 11) 3 -120.117( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 96.871( 13) 2 168.126( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963226( 8) 8 76.166( 15) 1 205.820( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.812181 3 1 1.019240 0.000000 -0.366564 4 1 -0.505976 -0.884859 -0.366381 5 1 -0.516952 0.891164 -0.337474 6 -1 -1.000000 0.000000 0.000000 7 8 0.334968 -0.571991 -2.720409 8 -1 -0.657851 -0.596606 -2.837480 9 1 0.207025 -0.351005 -3.649171 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.812181 0.000000 3 H 1.083152 2.405364 0.000000 4 H 1.083154 2.405227 1.763310 0.000000 5 H 1.084113 2.383784 1.776205 1.776292 0.000000 6 X 1.000000 2.069782 2.052242 1.077623 1.068362 7 O 2.800000 4.580801 2.517139 2.519230 2.923177 8 X 2.973214 4.733714 3.045324 2.492486 2.912617 9 H 3.671854 5.476534 3.399766 3.401482 3.610327 6 7 8 9 6 X 0.000000 7 O 3.083818 0.000000 8 X 2.919640 1.000000 0.000000 9 H 3.859607 0.963226 1.211269 0.000000 Interatomic angles: Cl2-C1-H3=109.7808 Cl2-C1-H4=109.7705 H3-C1-H4=108.9714 Cl2-C1-H5=108.137 H3-C1-H5=110.0817 H4-C1-H5=110.0895 Cl2-C1-X6= 90. H3-C1-X6=160.2192 H4-C1-X6= 62.1517 H5-C1-X6= 61.5205 Cl2-C1-O7=166.3061 H3-C1-O7= 63.8083 H4-C1-O7= 63.9191 H5-C1-O7= 85.5567 X6-C1-O7= 96.8708 C1-O7-X8= 90. C1-O7-H9=150.9334 X8-O7-H9= 76.1661 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 -0.101156 0.177715 0.000204 2 17 1.695431 -0.059505 -0.000082 3 1 -0.532022 -0.284122 -0.879728 4 1 -0.530833 -0.278641 0.883572 5 1 -0.300865 1.243269 -0.003060 6 8 -2.884926 -0.123326 0.000030 7 1 -3.772270 0.251403 -0.000861 ---------------------------------------------------------- Rotational constants (GHZ): 124.0065635 2.0243111 2.0167030 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 87.6795692181 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.031D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560874407 A.U. after 10 cycles Convg = 0.9997D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10717343D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36895488 words. Actual scratch disk usage= 36436484 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 = 0.2232363638D-01 E2= -0.7372375751D-01 alpha-beta T2 = 0.1296679810D+00 E2= -0.4709971034D+00 beta-beta T2 = 0.2232363638D-01 E2= -0.7372375751D-01 ANorm= 0.1083658273D+01 E2 = -0.6184446184D+00 EUMP2 = -0.57517931902571D+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= 4.47D-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 -0.000026128 0.000048626 -0.002367420 2 17 0.000126201 -0.000215463 -0.000022510 3 1 -0.000010474 -0.000221037 -0.000474327 4 1 0.000197071 -0.000095810 -0.000472019 5 1 -0.000053073 0.000085700 -0.000070862 6 8 -0.000110321 0.000183033 0.003367600 7 1 -0.000123276 0.000214950 0.000039539 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367600 RMS 0.000917551 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000023( 1) 3 H 1 0.000151( 2) 2 0.000921( 9) 4 H 1 0.000146( 3) 2 0.000919( 10) 3 -0.000421( 16) 0 5 H 1 0.000118( 4) 2 0.000074( 11) 3 -0.000006( 17) 0 X 1 0.000000( 5) 2 0.000730( 12) 3 0.000001( 18) 0 6 O 1 -0.003420( 6) 6 0.000714( 13) 2 -0.001243( 19) 0 X 7 0.000000( 7) 1 -0.000221( 14) 6 0.000001( 20) 0 7 H 7 0.000028( 8) 8 -0.000198( 15) 1 0.000396( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003419536 RMS 0.000885376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.17D+00 RLast= 2.42D-02 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.39490 hox 0.01840 0.06326 hcclh1 -0.00673 -0.00581 0.27131 hcclh2 0.03746 -0.00407 -0.11279 0.26943 ocxcl -0.07150 0.00414 0.05492 0.02210 0.47515 hoxc -0.00241 -0.04336 0.00249 -0.00203 0.02178 ccl 0.02854 -0.00726 -0.01566 -0.00033 -0.04933 ch1 -0.00318 0.00081 0.00176 0.00006 0.00548 ch2 -0.00319 0.00081 0.00176 0.00006 0.00549 ch3 -0.00233 0.00090 0.00083 -0.00006 0.00408 ho 0.00051 0.00004 -0.00052 -0.00006 -0.00085 hccl1 0.13499 0.00971 -0.05947 0.06106 0.05196 hccl2 -0.11420 0.00770 -0.02055 -0.06347 -0.08776 hccl3 -0.09323 0.00551 0.06927 -0.00040 0.16358 CO -0.00051 0.00044 -0.00028 -0.00013 0.00095 hoxc ccl ch1 ch2 ch3 hoxc 0.12213 ccl 0.01156 0.21478 ch1 -0.00125 0.00236 0.35920 ch2 -0.00125 0.00238 0.00009 0.35918 ch3 -0.00206 0.00565 -0.00062 -0.00062 0.35596 ho -0.00044 0.00163 -0.00028 -0.00028 0.00001 hccl1 -0.02196 0.07065 -0.00902 -0.00902 -0.00604 hccl2 -0.02309 0.07089 -0.00906 -0.00906 -0.00609 hccl3 -0.01268 0.03800 -0.00544 -0.00543 -0.00406 CO -0.00133 0.00573 -0.00082 -0.00082 -0.00035 ho hccl1 hccl2 hccl3 CO ho 0.54663 hccl1 0.00153 0.34478 hccl2 0.00153 -0.00543 0.34388 hccl3 0.00059 0.00372 0.00347 0.37472 CO 0.00024 -0.00160 -0.00162 -0.00175 0.02330 Eigenvalues --- 0.03742 0.10527 0.13006 0.14104 0.17298 Eigenvalues --- 0.25048 0.35066 0.35701 0.35909 0.36257 Eigenvalues --- 0.42359 0.54669 0.58484 0.673601000.00000 RFO step: Lambda=-7.08325362D-06. Quartic linear search produced a step of 0.38075. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.69071 0.00071 0.00109 0.00129 0.00238 1.69310 hox 1.32935 -0.00020 -0.00087 -0.00114 -0.00201 1.32734 hcclh1 2.09023 -0.00042 0.00009 -0.00131 -0.00122 2.08901 hcclh2 -2.09645 -0.00001 0.00009 -0.00059 -0.00050 -2.09694 ocxcl 2.93435 -0.00124 -0.00193 -0.00194 -0.00387 2.93048 hoxc 3.59224 0.00040 0.00264 0.00273 0.00537 3.59760 ccl 3.42452 -0.00002 -0.00593 0.00207 -0.00386 3.42067 ch1 2.04686 0.00015 0.00021 0.00056 0.00077 2.04763 ch2 2.04686 0.00015 0.00022 0.00054 0.00076 2.04762 ch3 2.04868 0.00012 0.00041 0.00027 0.00068 2.04935 ho 1.82023 0.00003 0.00002 0.00004 0.00006 1.82029 hccl1 1.91604 0.00092 0.00347 0.00033 0.00380 1.91984 hccl2 1.91586 0.00092 0.00354 0.00039 0.00392 1.91978 hccl3 1.88735 0.00007 0.00352 -0.00035 0.00317 1.89051 CO 5.29123 -0.00342 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.005365 0.001800 NO RMS Displacement 0.002728 0.001200 NO Predicted change in Energy=-9.074465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.810139( 1) 3 3 H 1 1.083562( 2) 2 109.999( 9) 4 4 H 1 1.083556( 3) 2 109.995( 10) 3 119.691( 16) 0 5 5 H 1 1.084472( 4) 2 108.318( 11) 3 -120.146( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 97.007( 13) 2 167.904( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963256( 8) 8 76.051( 15) 1 206.127( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.810139 3 1 1.018223 0.000000 -0.370578 4 1 -0.504363 -0.884550 -0.370516 5 1 -0.517028 0.890272 -0.340848 6 -1 -1.000000 0.000000 0.000000 7 8 0.341586 -0.582355 -2.717385 8 -1 -0.650945 -0.607919 -2.836672 9 1 0.213512 -0.360317 -3.645910 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.810139 0.000000 3 H 1.083562 2.406721 0.000000 4 H 1.083556 2.406672 1.760880 0.000000 5 H 1.084472 2.384670 1.774954 1.775115 0.000000 6 X 1.000000 2.067995 2.051963 1.079522 1.068655 7 O 2.800000 4.577586 2.510872 2.512916 2.924684 8 X 2.973214 4.731400 3.039293 2.485948 2.914042 9 H 3.669888 5.472101 3.391930 3.393873 3.608476 6 7 8 9 6 X 0.000000 7 O 3.085964 0.000000 8 X 2.922005 1.000000 0.000000 9 H 3.859417 0.963256 1.209735 0.000000 Interatomic angles: Cl2-C1-H3=109.9988 Cl2-C1-H4=109.9954 H3-C1-H4=108.6906 Cl2-C1-H5=108.3185 H3-C1-H5=109.9084 H4-C1-H5=109.9236 Cl2-C1-X6= 90. H3-C1-X6=160.0012 H4-C1-X6= 62.2593 H5-C1-X6= 61.5263 Cl2-C1-O7=166.0472 H3-C1-O7= 63.4776 H4-C1-O7= 63.5859 H5-C1-O7= 85.6342 X6-C1-O7= 97.0073 C1-O7-X8= 90. C1-O7-H9=150.6148 X8-O7-H9= 76.051 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 -0.099730 0.181037 0.000303 2 17 1.694197 -0.060684 -0.000114 3 1 -0.535831 -0.278866 -0.878566 4 1 -0.534690 -0.273907 0.882306 5 1 -0.300049 1.246843 -0.002735 6 8 -2.882935 -0.125187 0.000049 7 1 -3.768916 0.252832 -0.001269 ---------------------------------------------------------- Rotational constants (GHZ): 123.2242567 2.0272006 2.0192925 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 87.7262099332 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.017D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560776362 A.U. after 10 cycles Convg = 0.2985D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10621618D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36895488 words. Actual scratch disk usage= 36436484 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 = 0.2233198666D-01 E2= -0.7374883181D-01 alpha-beta T2 = 0.1296833925D+00 E2= -0.4710570396D+00 beta-beta T2 = 0.2233198666D-01 E2= -0.7374883181D-01 ANorm= 0.1083673090D+01 E2 = -0.6185547032D+00 EUMP2 = -0.57517933106567D+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= 3.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047596 -0.000034125 -0.003797465 2 17 0.000121025 -0.000217939 0.000247105 3 1 -0.000030393 -0.000172563 -0.000052991 4 1 0.000155190 -0.000056082 -0.000046111 5 1 -0.000049279 0.000065103 0.000303911 6 8 -0.000141107 0.000238122 0.003296838 7 1 -0.000103032 0.000177484 0.000048712 ------------------------------------------------------------------- Cartesian Forces: Max 0.003797465 RMS 0.001106249 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000247( 1) 3 H 1 -0.000010( 2) 2 0.000123( 9) 4 H 1 -0.000011( 3) 2 0.000108( 10) 3 -0.000313( 16) 0 5 H 1 -0.000019( 4) 2 -0.000643( 11) 3 -0.000019( 17) 0 X 1 0.000000( 5) 2 0.000713( 12) 3 0.000000( 18) 0 6 O 1 -0.003363( 6) 6 0.000697( 13) 2 -0.001216( 19) 0 X 7 0.000000( 7) 1 -0.000188( 14) 6 0.000000( 20) 0 7 H 7 0.000008( 8) 8 -0.000169( 15) 1 0.000334( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003363062 RMS 0.000832668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.33D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.37711 hox 0.02769 0.06020 hcclh1 0.00141 -0.01039 0.26778 hcclh2 0.03912 -0.00460 -0.11357 0.26935 ocxcl -0.04131 -0.01185 0.04113 0.01923 0.42396 hoxc -0.02581 -0.03663 0.01430 -0.00085 0.06220 ccl 0.04347 -0.00586 -0.02491 -0.00023 -0.07572 ch1 -0.00594 0.00116 0.00328 0.00015 0.01027 ch2 -0.00590 0.00114 0.00326 0.00014 0.01020 ch3 -0.00486 0.00127 0.00216 -0.00001 0.00849 ho 0.00018 0.00028 -0.00042 -0.00004 -0.00028 hccl1 0.11613 0.01497 -0.05015 0.06183 0.08463 hccl2 -0.13333 0.01288 -0.01108 -0.06272 -0.05463 hccl3 -0.09959 0.00144 0.07347 -0.00130 0.17539 CO -0.00055 0.00047 -0.00030 -0.00013 0.00102 hoxc ccl ch1 ch2 ch3 hoxc 0.10821 ccl 0.00268 0.25310 ch1 -0.00150 -0.00151 0.35957 ch2 -0.00146 -0.00149 0.00047 0.35956 ch3 -0.00247 0.00294 -0.00040 -0.00040 0.35610 ho -0.00111 0.00257 -0.00042 -0.00042 -0.00008 hccl1 -0.03276 0.06490 -0.00917 -0.00915 -0.00643 hccl2 -0.03359 0.06432 -0.00913 -0.00910 -0.00640 hccl3 0.00158 0.00703 -0.00194 -0.00195 -0.00119 CO -0.00142 0.00610 -0.00087 -0.00086 -0.00037 ho hccl1 hccl2 hccl3 CO ho 0.54664 hccl1 0.00099 0.33500 hccl2 0.00097 -0.01497 0.33461 hccl3 0.00016 0.01428 0.01478 0.40126 CO 0.00025 -0.00172 -0.00175 -0.00188 0.02330 Eigenvalues --- 0.03728 0.07006 0.13054 0.14103 0.18514 Eigenvalues --- 0.25079 0.34689 0.35694 0.35909 0.36291 Eigenvalues --- 0.41805 0.54670 0.58479 0.662251000.00000 RFO step: Lambda=-7.82371514D-06. Quartic linear search produced a step of 0.64007. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.69310 0.00070 0.00152 0.00141 0.00293 1.69603 hox 1.32734 -0.00017 -0.00129 -0.00101 -0.00230 1.32504 hcclh1 2.08901 -0.00031 -0.00078 -0.00076 -0.00155 2.08746 hcclh2 -2.09694 -0.00002 -0.00032 -0.00050 -0.00082 -2.09776 ocxcl 2.93048 -0.00122 -0.00248 -0.00240 -0.00487 2.92560 hoxc 3.59760 0.00033 0.00343 0.00357 0.00701 3.60461 ccl 3.42067 0.00025 -0.00247 0.00108 -0.00139 3.41928 ch1 2.04763 -0.00001 0.00050 -0.00025 0.00025 2.04788 ch2 2.04762 -0.00001 0.00049 -0.00024 0.00024 2.04787 ch3 2.04935 -0.00002 0.00043 -0.00024 0.00020 2.04955 ho 1.82029 0.00001 0.00004 -0.00001 0.00003 1.82032 hccl1 1.91984 0.00012 0.00243 -0.00089 0.00154 1.92138 hccl2 1.91978 0.00011 0.00251 -0.00100 0.00152 1.92130 hccl3 1.89051 -0.00064 0.00203 -0.00118 0.00085 1.89136 CO 5.29123 -0.00336 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.007008 0.001800 NO RMS Displacement 0.002547 0.001200 NO Predicted change in Energy=-6.068334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.809405( 1) 3 3 H 1 1.083692( 2) 2 110.087( 9) 4 4 H 1 1.083685( 3) 2 110.082( 10) 3 119.603( 16) 0 5 5 H 1 1.084577( 4) 2 108.367( 11) 3 -120.193( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 97.175( 13) 2 167.625( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963272( 8) 8 75.919( 15) 1 206.529( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.809405 3 1 1.017772 0.000000 -0.372194 4 1 -0.502774 -0.884946 -0.372104 5 1 -0.517658 0.889686 -0.341754 6 -1 -1.000000 0.000000 0.000000 7 8 0.349728 -0.595376 -2.713525 8 -1 -0.642441 -0.622144 -2.835526 9 1 0.221621 -0.371779 -3.641688 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.809405 0.000000 3 H 1.083692 2.407329 0.000000 4 H 1.083685 2.407258 1.759315 0.000000 5 H 1.084577 2.384742 1.774828 1.774953 0.000000 6 X 1.000000 2.067353 2.051812 1.081121 1.068171 7 O 2.800000 4.575334 2.506509 2.508558 2.929687 8 X 2.973214 4.730241 3.035025 2.481334 2.918921 9 H 3.667319 5.468250 3.385509 3.387960 3.609349 6 7 8 9 6 X 0.000000 7 O 3.088601 0.000000 8 X 2.924913 1.000000 0.000000 9 H 3.859077 0.963272 1.207967 0.000000 Interatomic angles: Cl2-C1-H3=110.0872 Cl2-C1-H4=110.0823 H3-C1-H4=108.5298 Cl2-C1-H5=108.367 H3-C1-H5=109.879 H4-C1-H5=109.8911 Cl2-C1-X6= 90. H3-C1-X6=159.9128 H4-C1-X6= 62.3578 H5-C1-X6= 61.4914 Cl2-C1-O7=165.7233 H3-C1-O7= 63.2468 H4-C1-O7= 63.3554 H5-C1-O7= 85.9095 X6-C1-O7= 97.1751 C1-O7-X8= 90. C1-O7-H9=150.207 X8-O7-H9= 75.9192 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 -0.099121 0.185338 0.000385 2 17 1.693277 -0.062162 -0.000154 3 1 -0.538400 -0.273003 -0.877878 4 1 -0.537197 -0.268775 0.881432 5 1 -0.296867 1.251732 -0.002174 6 8 -2.881591 -0.127494 0.000115 7 1 -3.765783 0.254727 -0.001996 ---------------------------------------------------------- Rotational constants (GHZ): 122.0817192 2.0292918 2.0210123 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 87.7490259886 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.029D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560732359 A.U. after 10 cycles Convg = 0.2699D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10581088D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36895488 words. Actual scratch disk usage= 36436484 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 = 0.2233709353D-01 E2= -0.7376145407D-01 alpha-beta T2 = 0.1296936162D+00 E2= -0.4710852907D+00 beta-beta T2 = 0.2233709353D-01 E2= -0.7376145407D-01 ANorm= 0.1083682520D+01 E2 = -0.6186081988D+00 EUMP2 = -0.57517934055734D+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= 3.05D-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 0.000125145 -0.000169587 -0.004291037 2 17 0.000117523 -0.000211256 0.000359795 3 1 -0.000012728 -0.000101559 0.000104840 4 1 0.000084347 -0.000040013 0.000111260 5 1 -0.000053621 0.000077725 0.000408445 6 8 -0.000175831 0.000302913 0.003264626 7 1 -0.000084834 0.000141776 0.000042070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004291037 RMS 0.001188699 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000360( 1) 3 H 1 -0.000048( 2) 2 -0.000193( 9) 4 H 1 -0.000045( 3) 2 -0.000209( 10) 3 -0.000179( 16) 0 5 H 1 -0.000039( 4) 2 -0.000855( 11) 3 -0.000014( 17) 0 X 1 0.000000( 5) 2 0.000690( 12) 3 -0.000002( 18) 0 6 O 1 -0.003332( 6) 6 0.000674( 13) 2 -0.001174( 19) 0 X 7 0.000000( 7) 1 -0.000155( 14) 6 -0.000002( 20) 0 7 H 7 0.000004( 8) 8 -0.000140( 15) 1 0.000269( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003331686 RMS 0.000831048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 Trust test= 1.56D+00 RLast= 9.86D-03 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.34742 hox 0.04139 0.05721 hcclh1 0.01370 -0.01491 0.26283 hcclh2 0.04295 -0.00502 -0.11474 0.26940 ocxcl 0.00928 -0.03570 0.02004 0.01250 0.33780 hoxc -0.06281 -0.03062 0.02570 -0.00056 0.12692 ccl 0.04166 0.00204 -0.02055 0.00287 -0.07368 ch1 -0.00628 0.00031 0.00299 -0.00020 0.01100 ch2 -0.00628 0.00034 0.00299 -0.00018 0.01099 ch3 -0.00529 0.00050 0.00198 -0.00034 0.00936 ho -0.00023 0.00040 -0.00022 -0.00001 0.00043 hccl1 0.10977 0.01236 -0.04942 0.06051 0.09623 hccl2 -0.13929 0.00992 -0.01057 -0.06417 -0.04367 hccl3 -0.08540 -0.01508 0.06397 -0.00712 0.15266 CO -0.00051 0.00044 -0.00033 -0.00015 0.00097 hoxc ccl ch1 ch2 ch3 hoxc 0.09885 ccl -0.02281 0.26710 ch1 0.00141 -0.00401 0.36000 ch2 0.00131 -0.00389 0.00088 0.35995 ch3 0.00019 0.00072 -0.00006 -0.00007 0.35639 ho -0.00135 0.00231 -0.00042 -0.00041 -0.00008 hccl1 -0.02223 0.05091 -0.00727 -0.00731 -0.00485 hccl2 -0.02199 0.04997 -0.00717 -0.00721 -0.00477 hccl3 0.05238 -0.01405 0.00145 0.00135 0.00193 CO -0.00134 0.00621 -0.00088 -0.00088 -0.00037 ho hccl1 hccl2 hccl3 CO ho 0.54663 hccl1 0.00092 0.34328 hccl2 0.00092 -0.00632 0.34363 hccl3 0.00053 0.03426 0.03509 0.42448 CO 0.00026 -0.00172 -0.00175 -0.00190 0.02330 Eigenvalues --- 0.01757 0.03956 0.13043 0.14103 0.18934 Eigenvalues --- 0.25025 0.34529 0.35690 0.35909 0.36294 Eigenvalues --- 0.41931 0.54669 0.58404 0.632541000.00000 RFO step: Lambda=-1.98735300D-05. Quartic linear search produced a step of 3.47382. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.69603 0.00067 0.01018 0.00047 0.01065 1.70668 hox 1.32504 -0.00014 -0.00799 0.00078 -0.00721 1.31783 hcclh1 2.08746 -0.00018 -0.00538 0.00127 -0.00411 2.08335 hcclh2 -2.09776 -0.00001 -0.00283 0.00033 -0.00250 -2.10026 ocxcl 2.92560 -0.00117 -0.01693 -0.00148 -0.01841 2.90720 hoxc 3.60461 0.00027 0.02434 0.00318 0.02752 3.63213 ccl 3.41928 0.00036 -0.00482 0.00395 -0.00087 3.41841 ch1 2.04788 -0.00005 0.00085 -0.00056 0.00029 2.04817 ch2 2.04787 -0.00004 0.00084 -0.00052 0.00032 2.04819 ch3 2.04955 -0.00004 0.00069 -0.00037 0.00032 2.04987 ho 1.82032 0.00000 0.00011 -0.00001 0.00010 1.82042 hccl1 1.92138 -0.00019 0.00536 -0.00360 0.00177 1.92315 hccl2 1.92130 -0.00021 0.00527 -0.00391 0.00136 1.92265 hccl3 1.89136 -0.00086 0.00294 -0.00293 0.00002 1.89138 CO 5.29123 -0.00333 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.027524 0.001800 NO RMS Displacement 0.009277 0.001200 NO Predicted change in Energy=-2.404484D-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 1.808945( 1) 3 3 H 1 1.083847( 2) 2 110.188( 9) 4 4 H 1 1.083856( 3) 2 110.160( 10) 3 119.367( 16) 0 5 5 H 1 1.084744( 4) 2 108.368( 11) 3 -120.336( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 97.785( 13) 2 166.570( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963323( 8) 8 75.506( 15) 1 208.106( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.808945 3 1 1.017259 0.000000 -0.374045 4 1 -0.498962 -0.886706 -0.373543 5 1 -0.519962 0.888519 -0.341823 6 -1 -1.000000 0.000000 0.000000 7 8 0.379292 -0.644323 -2.698330 8 -1 -0.611491 -0.675785 -2.830087 9 1 0.251859 -0.413854 -3.624956 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.808945 0.000000 3 H 1.083847 2.408373 0.000000 4 H 1.083856 2.407999 1.756466 0.000000 5 H 1.084744 2.384456 1.775825 1.775633 0.000000 6 X 1.000000 2.066950 2.051644 1.084813 1.066183 7 O 2.800000 4.568866 2.494886 2.496941 2.951506 8 X 2.973214 4.727708 3.023517 2.468149 2.940558 9 H 3.657187 5.455455 3.365344 3.370314 3.615363 6 7 8 9 6 X 0.000000 7 O 3.098158 0.000000 8 X 2.935476 1.000000 0.000000 9 H 3.857296 0.963323 1.202413 0.000000 Interatomic angles: Cl2-C1-H3=110.1884 Cl2-C1-H4=110.16 H3-C1-H4=108.2483 Cl2-C1-H5=108.368 H3-C1-H5=109.9464 H4-C1-H5=109.9281 Cl2-C1-X6= 90. H3-C1-X6=159.8116 H4-C1-X6= 62.5898 H5-C1-X6= 61.3577 Cl2-C1-O7=164.5126 H3-C1-O7= 62.6312 H4-C1-O7= 62.7402 H5-C1-O7= 87.1193 X6-C1-O7= 97.7853 C1-O7-X8= 90. C1-O7-H9=148.65 X8-O7-H9= 75.5061 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 -0.098270 0.201539 0.000680 2 17 1.690525 -0.067703 -0.000323 3 1 -0.545141 -0.251043 -0.876932 4 1 -0.543528 -0.250242 0.879534 5 1 -0.283059 1.270428 0.000561 6 8 -2.877828 -0.136186 0.000471 7 1 -3.754951 0.262073 -0.005513 ---------------------------------------------------------- Rotational constants (GHZ): 117.5504293 2.0354381 2.0257305 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 87.7880089596 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.115D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560658341 A.U. after 10 cycles Convg = 0.9926D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10537240D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36441083 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 = 0.2235042451D-01 E2= -0.7378566671D-01 alpha-beta T2 = 0.1297293179D+00 E2= -0.4711405910D+00 beta-beta T2 = 0.2235042451D-01 E2= -0.7378566671D-01 ANorm= 0.1083711293D+01 E2 = -0.6187119244D+00 EUMP2 = -0.57517937026554D+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= 6.07D-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 0.000315915 -0.000605773 -0.004643685 2 17 0.000091727 -0.000139477 0.000451307 3 1 -0.000009197 0.000042752 0.000265514 4 1 -0.000025090 0.000018797 0.000260082 5 1 -0.000045053 0.000115011 0.000476846 6 8 -0.000304872 0.000555653 0.003185350 7 1 -0.000023430 0.000013036 0.000004586 ------------------------------------------------------------------- Cartesian Forces: Max 0.004643685 RMS 0.001257259 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000451( 1) 3 H 1 -0.000100( 2) 2 -0.000504( 9) 4 H 1 -0.000093( 3) 2 -0.000497( 10) 3 0.000060( 16) 0 5 H 1 -0.000034( 4) 2 -0.001006( 11) 3 0.000037( 17) 0 X 1 0.000000( 5) 2 0.000570( 12) 3 -0.000015( 18) 0 6 O 1 -0.003249( 6) 6 0.000558( 13) 2 -0.000959( 19) 0 X 7 0.000000( 7) 1 -0.000039( 14) 6 -0.000013( 20) 0 7 H 7 0.000002( 8) 8 -0.000041( 15) 1 0.000027( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003249443 RMS 0.000812495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 Trust test= 1.24D+00 RLast= 3.59D-02 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.33298 hox 0.04559 0.05837 hcclh1 0.01689 -0.01449 0.26250 hcclh2 0.04385 -0.00415 -0.11443 0.26987 ocxcl 0.03434 -0.04317 0.01442 0.01085 0.29430 hoxc -0.07627 -0.03609 0.02343 -0.00422 0.15095 ccl 0.03243 0.00779 -0.01470 0.00511 -0.05778 ch1 -0.00491 -0.00069 0.00216 -0.00056 0.00863 ch2 -0.00499 -0.00061 0.00219 -0.00053 0.00877 ch3 -0.00459 -0.00016 0.00145 -0.00061 0.00818 ho -0.00041 0.00037 -0.00015 -0.00003 0.00074 hccl1 0.11524 0.00726 -0.05298 0.05859 0.08691 hccl2 -0.13348 0.00477 -0.01421 -0.06609 -0.05358 hccl3 -0.06913 -0.02653 0.05600 -0.01134 0.12482 CO -0.00057 0.00049 -0.00032 -0.00014 0.00107 hoxc ccl ch1 ch2 ch3 hoxc 0.12336 ccl -0.04272 0.26328 ch1 0.00494 -0.00422 0.36013 ch2 0.00465 -0.00409 0.00101 0.36008 ch3 0.00260 0.00064 0.00001 0.00000 0.35644 ho -0.00120 0.00202 -0.00039 -0.00039 -0.00005 hccl1 -0.00380 0.04748 -0.00646 -0.00652 -0.00431 hccl2 -0.00344 0.04695 -0.00641 -0.00647 -0.00426 hccl3 0.09363 -0.01294 0.00184 0.00176 0.00247 CO -0.00149 0.00633 -0.00089 -0.00089 -0.00038 ho hccl1 hccl2 hccl3 CO ho 0.54663 hccl1 0.00102 0.34798 hccl2 0.00102 -0.00183 0.34789 hccl3 0.00092 0.03909 0.03936 0.42561 CO 0.00026 -0.00178 -0.00180 -0.00195 0.02330 Eigenvalues --- 0.01062 0.03940 0.13019 0.14102 0.18798 Eigenvalues --- 0.24938 0.34488 0.35688 0.35909 0.36282 Eigenvalues --- 0.42021 0.54668 0.58299 0.617291000.00000 RFO step: Lambda=-1.08375637D-05. Quartic linear search produced a step of 1.38077. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.70668 0.00056 0.01470 -0.00032 0.01439 1.72106 hox 1.31783 -0.00004 -0.00995 0.00164 -0.00832 1.30951 hcclh1 2.08335 0.00006 -0.00568 0.00218 -0.00350 2.07985 hcclh2 -2.10026 0.00004 -0.00346 0.00120 -0.00226 -2.10252 ocxcl 2.90720 -0.00096 -0.02542 0.00005 -0.02536 2.88183 hoxc 3.63213 0.00003 0.03800 -0.00016 0.03784 3.66997 ccl 3.41841 0.00045 -0.00120 0.00308 0.00188 3.42029 ch1 2.04817 -0.00010 0.00041 -0.00054 -0.00013 2.04804 ch2 2.04819 -0.00009 0.00045 -0.00051 -0.00006 2.04813 ch3 2.04987 -0.00003 0.00044 -0.00014 0.00030 2.05017 ho 1.82042 0.00000 0.00013 0.00000 0.00013 1.82055 hccl1 1.92315 -0.00050 0.00244 -0.00268 -0.00025 1.92291 hccl2 1.92265 -0.00050 0.00187 -0.00257 -0.00070 1.92195 hccl3 1.89138 -0.00101 0.00002 -0.00246 -0.00243 1.88894 CO 5.29123 -0.00325 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.037840 0.001800 NO RMS Displacement 0.012593 0.001200 NO Predicted change in Energy=-1.944420D-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 1.809938( 1) 3 3 H 1 1.083779( 2) 2 110.174( 9) 4 4 H 1 1.083826( 3) 2 110.120( 10) 3 119.167( 16) 0 5 5 H 1 1.084901( 4) 2 108.229( 11) 3 -120.465( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 98.610( 13) 2 165.117( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963393( 8) 8 75.030( 15) 1 210.274( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.809938 3 1 1.017286 0.000000 -0.373771 4 1 -0.495969 -0.888649 -0.372820 5 1 -0.522461 0.888187 -0.339366 6 -1 -1.000000 0.000000 0.000000 7 8 0.419160 -0.711073 -2.675571 8 -1 -0.569571 -0.749523 -2.820249 9 1 0.293425 -0.471307 -3.600141 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.809938 0.000000 3 H 1.083779 2.409037 0.000000 4 H 1.083826 2.408343 1.754891 0.000000 5 H 1.084901 2.383559 1.777887 1.777348 0.000000 6 X 1.000000 2.067819 2.051621 1.087538 1.063996 7 O 2.800000 4.560824 2.482269 2.484282 2.983644 8 X 2.973214 4.724916 3.010839 2.452485 2.973061 9 H 3.642697 5.438491 3.339994 3.348569 3.625816 6 7 8 9 6 X 0.000000 7 O 3.111000 0.000000 8 X 2.949722 1.000000 0.000000 9 H 3.854360 0.963393 1.195993 0.000000 Interatomic angles: Cl2-C1-H3=110.1743 Cl2-C1-H4=110.1199 H3-C1-H4=108.1136 Cl2-C1-H5=108.2286 H3-C1-H5=110.1298 H4-C1-H5=110.0766 Cl2-C1-X6= 90. H3-C1-X6=159.8257 H4-C1-X6= 62.767 H5-C1-X6= 61.2117 Cl2-C1-O7=162.8549 H3-C1-O7= 61.9613 H4-C1-O7= 62.0684 H5-C1-O7= 88.9166 X6-C1-O7= 98.6095 C1-O7-X8= 90. C1-O7-H9=146.5443 X8-O7-H9= 75.0296 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 -0.098023 0.223797 0.001142 2 17 1.687022 -0.075352 -0.000573 3 1 -0.552385 -0.220956 -0.876540 4 1 -0.550270 -0.224157 0.878346 5 1 -0.262404 1.296170 0.003871 6 8 -2.873223 -0.148044 0.000989 7 1 -3.740388 0.271496 -0.010694 ---------------------------------------------------------- Rotational constants (GHZ): 111.2297417 2.0431843 2.0313623 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 87.8106253671 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.269D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560610087 A.U. after 11 cycles Convg = 0.5791D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10565673D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36441054 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 = 0.2236422989D-01 E2= -0.7380216941D-01 alpha-beta T2 = 0.1297755874D+00 E2= -0.4711795122D+00 beta-beta T2 = 0.2236422989D-01 E2= -0.7380216941D-01 ANorm= 0.1083745379D+01 E2 = -0.6187838511D+00 EUMP2 = -0.57517939393792D+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= 3.29D-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 0.000442598 -0.000959194 -0.004060151 2 17 0.000048728 -0.000038050 0.000310061 3 1 -0.000007376 0.000087239 0.000193911 4 1 -0.000043161 0.000040120 0.000180587 5 1 -0.000015900 0.000121214 0.000354030 6 8 -0.000482687 0.000914780 0.003073828 7 1 0.000057799 -0.000166108 -0.000052267 ------------------------------------------------------------------- Cartesian Forces: Max 0.004060151 RMS 0.001164439 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000310( 1) 3 H 1 -0.000074( 2) 2 -0.000368( 9) 4 H 1 -0.000075( 3) 2 -0.000337( 10) 3 0.000110( 16) 0 5 H 1 -0.000004( 4) 2 -0.000762( 11) 3 0.000093( 17) 0 X 1 0.000000( 5) 2 0.000358( 12) 3 -0.000035( 18) 0 6 O 1 -0.003141( 6) 6 0.000356( 13) 2 -0.000589( 19) 0 X 7 0.000000( 7) 1 0.000113( 14) 6 -0.000031( 20) 0 7 H 7 0.000001( 8) 8 0.000082( 15) 1 -0.000313( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003141021 RMS 0.000741430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 Trust test= 1.22D+00 RLast= 4.88D-02 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.32784 hox 0.04633 0.05931 hcclh1 0.01715 -0.01377 0.26280 hcclh2 0.04372 -0.00356 -0.11410 0.27016 ocxcl 0.04320 -0.04439 0.01401 0.01109 0.27908 hoxc -0.07964 -0.04012 0.02046 -0.00680 0.15654 ccl 0.02731 0.00880 -0.01287 0.00540 -0.04868 ch1 -0.00407 -0.00098 0.00186 -0.00065 0.00716 ch2 -0.00417 -0.00090 0.00189 -0.00062 0.00733 ch3 -0.00434 -0.00025 0.00130 -0.00066 0.00772 ho -0.00050 0.00034 -0.00013 -0.00005 0.00090 hccl1 0.11883 0.00561 -0.05430 0.05805 0.08057 hccl2 -0.12992 0.00324 -0.01549 -0.06659 -0.05986 hccl3 -0.06158 -0.03006 0.05342 -0.01257 0.11160 CO -0.00072 0.00058 -0.00028 -0.00012 0.00134 hoxc ccl ch1 ch2 ch3 hoxc 0.14093 ccl -0.04656 0.25603 ch1 0.00610 -0.00347 0.36006 ch2 0.00581 -0.00336 0.00095 0.36002 ch3 0.00298 0.00122 -0.00004 -0.00005 0.35640 ho -0.00104 0.00188 -0.00038 -0.00037 -0.00004 hccl1 0.00302 0.05014 -0.00670 -0.00673 -0.00447 hccl2 0.00289 0.04988 -0.00669 -0.00672 -0.00445 hccl3 0.10887 -0.00527 0.00101 0.00097 0.00209 CO -0.00188 0.00640 -0.00090 -0.00090 -0.00039 ho hccl1 hccl2 hccl3 CO ho 0.54663 hccl1 0.00109 0.34727 hccl2 0.00109 -0.00272 0.34683 hccl3 0.00115 0.03656 0.03652 0.41983 CO 0.00026 -0.00182 -0.00184 -0.00196 0.02330 Eigenvalues --- 0.01085 0.03946 0.13008 0.14102 0.18381 Eigenvalues --- 0.24831 0.34474 0.35687 0.35909 0.36251 Eigenvalues --- 0.42010 0.54667 0.58151 0.608141000.00000 RFO step: Lambda=-2.62569191D-06. Quartic linear search produced a step of 0.33185. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.72106 0.00036 0.00477 -0.00056 0.00421 1.72527 hox 1.30951 0.00008 -0.00276 0.00089 -0.00187 1.30765 hcclh1 2.07985 0.00011 -0.00116 0.00116 0.00000 2.07985 hcclh2 -2.10252 0.00009 -0.00075 0.00086 0.00011 -2.10241 ocxcl 2.88183 -0.00059 -0.00842 0.00108 -0.00734 2.87449 hoxc 3.66997 -0.00031 0.01256 -0.00329 0.00927 3.67924 ccl 3.42029 0.00031 0.00062 0.00100 0.00162 3.42191 ch1 2.04804 -0.00007 -0.00004 -0.00017 -0.00021 2.04783 ch2 2.04813 -0.00008 -0.00002 -0.00019 -0.00021 2.04793 ch3 2.05017 0.00000 0.00010 0.00000 0.00009 2.05026 ho 1.82055 0.00000 0.00004 -0.00001 0.00004 1.82059 hccl1 1.92291 -0.00037 -0.00008 -0.00098 -0.00106 1.92184 hccl2 1.92195 -0.00034 -0.00023 -0.00066 -0.00089 1.92107 hccl3 1.88894 -0.00076 -0.00081 -0.00104 -0.00184 1.88710 CO 5.29123 -0.00314 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.009267 0.001800 NO RMS Displacement 0.003357 0.001200 NO Predicted change in Energy=-2.826888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.810795( 1) 3 3 H 1 1.083665( 2) 2 110.114( 9) 4 4 H 1 1.083716( 3) 2 110.069( 10) 3 119.167( 16) 0 5 5 H 1 1.084951( 4) 2 108.123( 11) 3 -120.459( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 98.851( 13) 2 164.696( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963413( 8) 8 74.923( 15) 1 210.805( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.810795 3 1 1.017576 0.000000 -0.372652 4 1 -0.496082 -0.888848 -0.371877 5 1 -0.522702 0.888823 -0.337481 6 -1 -1.000000 0.000000 0.000000 7 8 0.430818 -0.730224 -2.668552 8 -1 -0.557274 -0.770834 -2.816959 9 1 0.306136 -0.489274 -3.592977 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.810795 0.000000 3 H 1.083665 2.408921 0.000000 4 H 1.083716 2.408362 1.755337 0.000000 5 H 1.084951 2.382922 1.778679 1.778203 0.000000 6 X 1.000000 2.068569 2.051702 1.087326 1.063821 7 O 2.800000 4.558879 2.479650 2.481737 2.994062 8 X 2.973214 4.724495 3.008151 2.448693 2.983868 9 H 3.639037 5.434507 3.334071 3.343456 3.631030 6 7 8 9 6 X 0.000000 7 O 3.114745 0.000000 8 X 2.953888 1.000000 0.000000 9 H 3.854201 0.963413 1.194553 0.000000 Interatomic angles: Cl2-C1-H3=110.1135 Cl2-C1-H4=110.0689 H3-C1-H4=108.1701 Cl2-C1-H5=108.1229 H3-C1-H5=110.2078 H4-C1-H5=110.16 Cl2-C1-X6= 90. H3-C1-X6=159.8865 H4-C1-X6= 62.7574 H5-C1-X6= 61.1986 Cl2-C1-O7=162.3742 H3-C1-O7= 61.8217 H4-C1-O7= 61.9327 H5-C1-O7= 89.5029 X6-C1-O7= 98.8509 C1-O7-X8= 90. C1-O7-H9=146.0318 X8-O7-H9= 74.9227 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 -0.098263 0.230323 0.001320 2 17 1.686152 -0.077631 -0.000642 3 1 -0.553812 -0.212496 -0.876584 4 1 -0.551659 -0.215763 0.878749 5 1 -0.255467 1.303821 0.004024 6 8 -2.872131 -0.151331 0.001095 7 1 -3.737028 0.272871 -0.011956 ---------------------------------------------------------- Rotational constants (GHZ): 109.3841439 2.0450495 2.0325927 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 87.8054494886 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.325D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560618410 A.U. after 10 cycles Convg = 0.4249D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10605138D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36441054 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 = 0.2236656869D-01 E2= -0.7380078856D-01 alpha-beta T2 = 0.1297883333D+00 E2= -0.4711777457D+00 beta-beta T2 = 0.2236656869D-01 E2= -0.7380078856D-01 ANorm= 0.1083753418D+01 E2 = -0.6187793228D+00 EUMP2 = -0.57517939773284D+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= 4.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000435897 -0.000907025 -0.003519298 2 17 0.000033225 -0.000029825 0.000178130 3 1 -0.000013131 0.000034197 0.000066359 4 1 -0.000002523 0.000020767 0.000065659 5 1 0.000001362 0.000080038 0.000229283 6 8 -0.000532984 0.001012786 0.003045126 7 1 0.000078154 -0.000210938 -0.000065260 ------------------------------------------------------------------- Cartesian Forces: Max 0.003519298 RMS 0.001072132 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000178( 1) 3 H 1 -0.000035( 2) 2 -0.000118( 9) 4 H 1 -0.000038( 3) 2 -0.000114( 10) 3 0.000024( 16) 0 5 H 1 -0.000006( 4) 2 -0.000490( 11) 3 0.000081( 17) 0 X 1 0.000000( 5) 2 0.000284( 12) 3 -0.000039( 18) 0 6 O 1 -0.003119( 6) 6 0.000285( 13) 2 -0.000467( 19) 0 X 7 0.000000( 7) 1 0.000150( 14) 6 -0.000035( 20) 0 7 H 7 0.000000( 8) 8 0.000111( 15) 1 -0.000398( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003119073 RMS 0.000710902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 Trust test= 1.34D+00 RLast= 1.30D-02 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.31911 hox 0.04647 0.06101 hcclh1 0.01696 -0.01336 0.26280 hcclh2 0.04253 -0.00288 -0.11400 0.27023 ocxcl 0.05795 -0.04441 0.01436 0.01318 0.25416 hoxc -0.08284 -0.04743 0.01852 -0.01013 0.16107 ccl 0.02072 0.00850 -0.01253 0.00455 -0.03722 ch1 -0.00302 -0.00106 0.00181 -0.00055 0.00533 ch2 -0.00309 -0.00101 0.00183 -0.00053 0.00544 ch3 -0.00418 -0.00027 0.00125 -0.00067 0.00743 ho -0.00059 0.00030 -0.00013 -0.00008 0.00107 hccl1 0.12280 0.00540 -0.05441 0.05845 0.07368 hccl2 -0.12614 0.00304 -0.01562 -0.06622 -0.06644 hccl3 -0.05085 -0.03254 0.05280 -0.01216 0.09302 CO -0.00084 0.00064 -0.00027 -0.00011 0.00154 hoxc ccl ch1 ch2 ch3 hoxc 0.17229 ccl -0.04601 0.24712 ch1 0.00663 -0.00226 0.35991 ch2 0.00647 -0.00217 0.00079 0.35987 ch3 0.00307 0.00182 -0.00011 -0.00012 0.35635 ho -0.00082 0.00177 -0.00036 -0.00036 -0.00003 hccl1 0.00487 0.05526 -0.00739 -0.00742 -0.00478 hccl2 0.00463 0.05496 -0.00737 -0.00740 -0.00476 hccl3 0.12288 0.00704 -0.00059 -0.00061 0.00159 CO -0.00216 0.00634 -0.00090 -0.00090 -0.00039 ho hccl1 hccl2 hccl3 CO ho 0.54663 hccl1 0.00116 0.34425 hccl2 0.00116 -0.00570 0.34389 hccl3 0.00141 0.03013 0.03024 0.40756 CO 0.00026 -0.00178 -0.00181 -0.00191 0.02330 Eigenvalues --- 0.01069 0.03952 0.12989 0.14099 0.17795 Eigenvalues --- 0.24629 0.34459 0.35687 0.35909 0.36170 Eigenvalues --- 0.41911 0.54665 0.57539 0.596451000.00000 RFO step: Lambda=-1.30296877D-06. Quartic linear search produced a step of 0.66702. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.72527 0.00028 0.00281 -0.00062 0.00219 1.72747 hox 1.30765 0.00011 -0.00124 0.00043 -0.00081 1.30684 hcclh1 2.07985 0.00002 0.00000 0.00032 0.00032 2.08017 hcclh2 -2.10241 0.00008 0.00007 0.00033 0.00041 -2.10200 ocxcl 2.87449 -0.00047 -0.00490 0.00126 -0.00364 2.87086 hoxc 3.67924 -0.00040 0.00618 -0.00418 0.00200 3.68124 ccl 3.42191 0.00018 0.00108 -0.00028 0.00079 3.42270 ch1 2.04783 -0.00004 -0.00014 0.00004 -0.00011 2.04772 ch2 2.04793 -0.00004 -0.00014 0.00002 -0.00012 2.04781 ch3 2.05026 -0.00001 0.00006 -0.00001 0.00005 2.05031 ho 1.82059 0.00000 0.00003 -0.00001 0.00001 1.82060 hccl1 1.92184 -0.00012 -0.00071 0.00018 -0.00053 1.92131 hccl2 1.92107 -0.00011 -0.00059 0.00029 -0.00030 1.92076 hccl3 1.88710 -0.00049 -0.00123 0.00011 -0.00112 1.88598 CO 5.29123 -0.00312 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.003635 0.001800 NO RMS Displacement 0.001297 0.001200 NO Predicted change in Energy=-1.369826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.811216( 1) 3 3 H 1 1.083608( 2) 2 110.083( 9) 4 4 H 1 1.083654( 3) 2 110.052( 10) 3 119.185( 16) 0 5 5 H 1 1.084977( 4) 2 108.059( 11) 3 -120.436( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 98.977( 13) 2 164.488( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963421( 8) 8 74.876( 15) 1 210.919( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.811216 3 1 1.017720 0.000000 -0.372093 4 1 -0.496394 -0.888736 -0.371547 5 1 -0.522543 0.889383 -0.336337 6 -1 -1.000000 0.000000 0.000000 7 8 0.436888 -0.739665 -2.664962 8 -1 -0.550865 -0.781394 -2.815310 9 1 0.313100 -0.500446 -3.589965 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.811216 0.000000 3 H 1.083608 2.408856 0.000000 4 H 1.083654 2.408466 1.755674 0.000000 5 H 1.084977 2.382443 1.778957 1.778659 0.000000 6 X 1.000000 2.068937 2.051742 1.086977 1.063997 7 O 2.800000 4.557866 2.478250 2.480522 2.999467 8 X 2.973214 4.724274 3.006717 2.446726 2.989583 9 H 3.638176 5.433344 3.331912 3.341297 3.635384 6 7 8 9 6 X 0.000000 7 O 3.116693 0.000000 8 X 2.956057 1.000000 0.000000 9 H 3.855195 0.963421 1.193925 0.000000 Interatomic angles: Cl2-C1-H3=110.0831 Cl2-C1-H4=110.0515 H3-C1-H4=108.2092 Cl2-C1-H5=108.0589 H3-C1-H5=110.2358 H4-C1-H5=110.2049 Cl2-C1-X6= 90. H3-C1-X6=159.9169 H4-C1-X6= 62.7371 H5-C1-X6= 61.209 Cl2-C1-O7=162.1332 H3-C1-O7= 61.747 H4-C1-O7= 61.8679 H5-C1-O7= 89.8079 X6-C1-O7= 98.9766 C1-O7-X8= 90. C1-O7-H9=145.912 X8-O7-H9= 74.8762 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 -0.098336 0.233648 0.001388 2 17 1.685721 -0.078824 -0.000651 3 1 -0.554532 -0.208470 -0.876464 4 1 -0.552388 -0.210847 0.879207 5 1 -0.251668 1.307733 0.003359 6 8 -2.871545 -0.152758 0.001071 7 1 -3.736288 0.271777 -0.011924 ---------------------------------------------------------- Rotational constants (GHZ): 108.4912977 2.0459529 2.0331837 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 87.8026159170 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.354D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560625052 A.U. after 9 cycles Convg = 0.6979D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10627906D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36441054 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 = 0.2236738529D-01 E2= -0.7379955394D-01 alpha-beta T2 = 0.1297937569D+00 E2= -0.4711754896D+00 beta-beta T2 = 0.2236738529D-01 E2= -0.7379955394D-01 ANorm= 0.1083756674D+01 E2 = -0.6187745975D+00 EUMP2 = -0.57517939964936D+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= 3.67D-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 0.000430653 -0.000825530 -0.003239668 2 17 0.000027863 -0.000041520 0.000108663 3 1 -0.000013961 -0.000013960 0.000001270 4 1 0.000025449 0.000002853 0.000011225 5 1 -0.000000423 0.000052973 0.000154425 6 8 -0.000555276 0.001048399 0.003032783 7 1 0.000085695 -0.000223216 -0.000068697 ------------------------------------------------------------------- Cartesian Forces: Max 0.003239668 RMS 0.001025199 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000109( 1) 3 H 1 -0.000014( 2) 2 0.000007( 9) 4 H 1 -0.000018( 3) 2 -0.000011( 10) 3 -0.000040( 16) 0 5 H 1 -0.000004( 4) 2 -0.000330( 11) 3 0.000052( 17) 0 X 1 0.000000( 5) 2 0.000248( 12) 3 -0.000038( 18) 0 6 O 1 -0.003112( 6) 6 0.000249( 13) 2 -0.000409( 19) 0 X 7 0.000000( 7) 1 0.000163( 14) 6 -0.000035( 20) 0 7 H 7 0.000000( 8) 8 0.000122( 15) 1 -0.000421( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003112390 RMS 0.000701194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 9 Trust test= 1.40D+00 RLast= 5.02D-03 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.29053 hox 0.04340 0.06672 hcclh1 0.01644 -0.01526 0.26284 hcclh2 0.03648 -0.00316 -0.11446 0.26887 ocxcl 0.10506 -0.03907 0.01513 0.02315 0.17651 hoxc -0.06889 -0.06599 0.02494 -0.00839 0.13721 ccl 0.00619 0.00524 -0.01308 0.00100 -0.01303 ch1 -0.00095 -0.00067 0.00194 -0.00002 0.00188 ch2 -0.00071 -0.00068 0.00200 0.00005 0.00148 ch3 -0.00404 -0.00038 0.00133 -0.00063 0.00718 ho -0.00069 0.00017 -0.00010 -0.00011 0.00123 hccl1 0.12852 0.00864 -0.05417 0.06024 0.06425 hccl2 -0.12091 0.00511 -0.01519 -0.06467 -0.07512 hccl3 -0.02032 -0.03445 0.05575 -0.00566 0.04235 CO -0.00099 0.00067 -0.00031 -0.00015 0.00179 hoxc ccl ch1 ch2 ch3 hoxc 0.23233 ccl -0.03168 0.23552 ch1 0.00490 -0.00051 0.35965 ch2 0.00491 -0.00030 0.00053 0.35958 ch3 0.00335 0.00240 -0.00018 -0.00019 0.35631 ho -0.00036 0.00171 -0.00035 -0.00035 -0.00002 hccl1 -0.00714 0.06167 -0.00837 -0.00846 -0.00520 hccl2 -0.00339 0.06112 -0.00829 -0.00836 -0.00513 hccl3 0.12501 0.02996 -0.00375 -0.00398 0.00112 CO -0.00227 0.00619 -0.00088 -0.00088 -0.00039 ho hccl1 hccl2 hccl3 CO ho 0.54663 hccl1 0.00118 0.34078 hccl2 0.00119 -0.00925 0.34040 hccl3 0.00171 0.01787 0.01974 0.37522 CO 0.00026 -0.00168 -0.00173 -0.00177 0.02330 Eigenvalues --- 0.00312 0.03951 0.12894 0.14076 0.17357 Eigenvalues --- 0.23613 0.34160 0.35678 0.35862 0.35910 Eigenvalues --- 0.41770 0.52135 0.54675 0.587961000.00000 RFO step: Lambda=-1.98857719D-06. Quartic linear search produced a step of 2.16332. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.72747 0.00025 0.00475 -0.00258 0.00216 1.72963 hox 1.30684 0.00012 -0.00176 0.00107 -0.00069 1.30615 hcclh1 2.08017 -0.00004 0.00070 -0.00053 0.00016 2.08034 hcclh2 -2.10200 0.00005 0.00088 -0.00051 0.00038 -2.10162 ocxcl 2.87086 -0.00041 -0.00786 0.00455 -0.00331 2.86754 hoxc 3.68124 -0.00042 0.00432 -0.00620 -0.00188 3.67936 ccl 3.42270 0.00011 0.00172 -0.00139 0.00033 3.42303 ch1 2.04772 -0.00001 -0.00023 0.00021 -0.00003 2.04769 ch2 2.04781 -0.00002 -0.00025 0.00020 -0.00006 2.04775 ch3 2.05031 0.00000 0.00011 -0.00003 0.00008 2.05038 ho 1.82060 0.00000 0.00003 -0.00002 0.00001 1.82061 hccl1 1.92131 0.00001 -0.00115 0.00098 -0.00017 1.92114 hccl2 1.92076 -0.00001 -0.00066 0.00070 0.00005 1.92081 hccl3 1.88598 -0.00033 -0.00242 0.00166 -0.00076 1.88522 CO 5.29123 -0.00311 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000198 0.000300 YES Maximum Displacement 0.003314 0.001800 NO RMS Displacement 0.001171 0.001200 YES Predicted change in Energy=-2.663535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.811389( 1) 3 3 H 1 1.083593( 2) 2 110.073( 9) 4 4 H 1 1.083623( 3) 2 110.054( 10) 3 119.195( 16) 0 5 5 H 1 1.085017( 4) 2 108.015( 11) 3 -120.414( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 99.101( 13) 2 164.298( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963423( 8) 8 74.837( 15) 1 210.812( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.811389 3 1 1.017768 0.000000 -0.371915 4 1 -0.496518 -0.888614 -0.371583 5 1 -0.522357 0.889832 -0.335563 6 -1 -1.000000 0.000000 0.000000 7 8 0.442872 -0.748236 -2.661580 8 -1 -0.544540 -0.791042 -2.813846 9 1 0.320359 -0.513910 -3.588007 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.811389 0.000000 3 H 1.083593 2.408873 0.000000 4 H 1.083623 2.408637 1.755761 0.000000 5 H 1.085017 2.382029 1.779076 1.778999 0.000000 6 X 1.000000 2.069089 2.051758 1.086832 1.064212 7 O 2.800000 4.556692 2.476475 2.479162 3.004212 8 X 2.973214 4.723883 3.004926 2.444683 2.994614 9 H 3.638753 5.433250 3.330725 3.339622 3.641298 6 7 8 9 6 X 0.000000 7 O 3.118612 0.000000 8 X 2.958195 1.000000 0.000000 9 H 3.857622 0.963423 1.193390 0.000000 Interatomic angles: Cl2-C1-H3=110.0734 Cl2-C1-H4=110.0541 H3-C1-H4=108.2204 Cl2-C1-H5=108.0153 H3-C1-H5=110.2449 H4-C1-H5=110.2355 Cl2-C1-X6= 90. H3-C1-X6=159.9266 H4-C1-X6= 62.7289 H5-C1-X6= 61.2213 Cl2-C1-O7=161.909 H3-C1-O7= 61.6526 H4-C1-O7= 61.7955 H5-C1-O7= 90.0757 X6-C1-O7= 99.1006 C1-O7-X8= 90. C1-O7-H9=145.9913 X8-O7-H9= 74.8367 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 -0.098207 0.236812 0.001355 2 17 1.685263 -0.079988 -0.000613 3 1 -0.555414 -0.205126 -0.876042 4 1 -0.553215 -0.205550 0.879718 5 1 -0.248139 1.311420 0.001898 6 8 -2.870832 -0.153766 0.000959 7 1 -3.736803 0.268296 -0.010962 ---------------------------------------------------------- Rotational constants (GHZ): 107.7198993 2.0469099 2.0338579 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 87.8038334846 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.376D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560627162 A.U. after 9 cycles Convg = 0.8555D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10643319D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36441054 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 = 0.2236813635D-01 E2= -0.7379966542D-01 alpha-beta T2 = 0.1297976198D+00 E2= -0.4711758935D+00 beta-beta T2 = 0.2236813635D-01 E2= -0.7379966542D-01 ANorm= 0.1083759149D+01 E2 = -0.6187752243D+00 EUMP2 = -0.57517940238645D+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= 6.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436453 -0.000748733 -0.003101535 2 17 0.000025386 -0.000056442 0.000069520 3 1 -0.000013871 -0.000051840 -0.000024816 4 1 0.000041339 -0.000012414 -0.000007713 5 1 -0.000007704 0.000028777 0.000110653 6 8 -0.000571207 0.001061781 0.003020904 7 1 0.000089603 -0.000221128 -0.000067012 ------------------------------------------------------------------- Cartesian Forces: Max 0.003101535 RMS 0.001000922 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000070( 1) 3 H 1 -0.000005( 2) 2 0.000057( 9) 4 H 1 -0.000006( 3) 2 0.000021( 10) 3 -0.000081( 16) 0 5 H 1 -0.000007( 4) 2 -0.000234( 11) 3 0.000015( 17) 0 X 1 0.000000( 5) 2 0.000222( 12) 3 -0.000034( 18) 0 6 O 1 -0.003109( 6) 6 0.000223( 13) 2 -0.000365( 19) 0 X 7 0.000000( 7) 1 0.000169( 14) 6 -0.000031( 20) 0 7 H 7 -0.000001( 8) 8 0.000129( 15) 1 -0.000417( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003108684 RMS 0.000696531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 9 10 Trust test= 1.03D+00 RLast= 4.53D-03 DXMaxT set to 3.00D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.25789 hox 0.02310 0.07999 hcclh1 0.02510 -0.02301 0.26532 hcclh2 0.03140 -0.00901 -0.11293 0.26761 ocxcl 0.15747 -0.00820 0.00190 0.03134 0.09252 hoxc 0.01070 -0.06483 0.03090 0.01073 0.01284 ccl -0.00277 -0.00664 -0.00997 -0.00134 0.00193 ch1 0.00005 0.00084 0.00167 0.00033 0.00023 ch2 0.00078 0.00108 0.00166 0.00051 -0.00095 ch3 -0.00339 -0.00102 0.00175 -0.00039 0.00618 ho -0.00048 -0.00009 0.00002 -0.00005 0.00094 hccl1 0.12268 0.01910 -0.05708 0.05954 0.07284 hccl2 -0.12277 0.01081 -0.01614 -0.06441 -0.07252 hccl3 0.02077 -0.02778 0.05705 0.00435 -0.02205 CO -0.00117 0.00070 -0.00038 -0.00022 0.00207 hoxc ccl ch1 ch2 ch3 hoxc 0.12568 ccl 0.00515 0.22971 ch1 0.00012 0.00048 0.35950 ch2 -0.00103 0.00083 0.00035 0.35939 ch3 0.00366 0.00319 -0.00029 -0.00031 0.35631 ho -0.00011 0.00184 -0.00037 -0.00036 0.00000 hccl1 -0.02306 0.06214 -0.00862 -0.00868 -0.00595 hccl2 -0.01457 0.06350 -0.00874 -0.00882 -0.00564 hccl3 0.05504 0.05366 -0.00677 -0.00761 0.00063 CO -0.00199 0.00600 -0.00086 -0.00085 -0.00038 ho hccl1 hccl2 hccl3 CO ho 0.54664 hccl1 0.00106 0.34216 hccl2 0.00115 -0.01013 0.33856 hccl3 0.00185 0.00906 0.01216 0.33129 CO 0.00026 -0.00157 -0.00164 -0.00159 0.02330 Eigenvalues --- -0.01161 0.03393 0.11699 0.13815 0.15392 Eigenvalues --- 0.17155 0.31082 0.35434 0.35709 0.35910 Eigenvalues --- 0.41152 0.42354 0.54671 0.586531000.00000 RFO step: Lambda=-1.16120479D-02. Quartic linear search produced a step of 6.39253. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.72963 0.00022 0.01383 -0.16096 -0.14713 1.58250 hox 1.30615 0.00013 -0.00441 0.08422 0.07982 1.38596 hcclh1 2.08034 -0.00008 0.00105 0.00922 0.01028 2.09062 hcclh2 -2.10162 0.00002 0.00240 -0.00706 -0.00466 -2.10628 ocxcl 2.86754 -0.00037 -0.02119 0.24898 0.22779 3.09533 hoxc 3.67936 -0.00042 -0.01200 0.01581 0.00381 3.68317 ccl 3.42303 0.00007 0.00209 -0.00717 -0.00508 3.41795 ch1 2.04769 0.00000 -0.00018 0.00010 -0.00008 2.04761 ch2 2.04775 -0.00001 -0.00037 0.00128 0.00091 2.04866 ch3 2.05038 -0.00001 0.00048 -0.00568 -0.00519 2.04519 ho 1.82061 0.00000 0.00003 -0.00061 -0.00057 1.82003 hccl1 1.92114 0.00006 -0.00108 0.00394 0.00286 1.92400 hccl2 1.92081 0.00002 0.00029 -0.00736 -0.00707 1.91374 hccl3 1.88522 -0.00023 -0.00487 0.02992 0.02506 1.91028 CO 5.29123 -0.00311 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000178 0.000300 YES Maximum Displacement 0.227793 0.001800 NO RMS Displacement 0.073389 0.001200 NO Predicted change in Energy=-4.574833D-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 1.808703( 1) 3 3 H 1 1.083551( 2) 2 110.237( 9) 4 4 H 1 1.084104( 3) 2 109.649( 10) 3 119.783( 16) 0 5 5 H 1 1.082268( 4) 2 109.451( 11) 3 -120.681( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 90.671( 13) 2 177.350( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963119( 8) 8 79.410( 15) 1 211.030( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.808703 3 1 1.016662 0.000000 -0.374808 4 1 -0.507142 -0.886115 -0.364540 5 1 -0.520717 0.877653 -0.360393 6 -1 -1.000000 0.000000 0.000000 7 8 0.032782 -0.129468 -2.796813 8 -1 -0.967150 -0.130009 -2.808508 9 1 -0.134713 0.320427 -3.631762 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.808703 0.000000 3 H 1.083551 2.408593 0.000000 4 H 1.084104 2.401120 1.762749 0.000000 5 H 1.082268 2.397164 1.770316 1.763824 0.000000 6 X 1.000000 2.066738 2.051196 1.077496 1.062953 7 O 2.800000 4.607452 2.617421 2.603840 2.693844 8 X 2.973214 4.719208 3.142501 2.599285 2.684764 9 H 3.648358 5.451557 3.469306 3.502739 3.340862 6 7 8 9 6 X 0.000000 7 O 2.984219 0.000000 8 X 2.811708 1.000000 0.000000 9 H 3.747144 0.963119 1.254428 0.000000 Interatomic angles: Cl2-C1-H3=110.2372 Cl2-C1-H4=109.6491 H3-C1-H4=108.8206 Cl2-C1-H5=109.4508 H3-C1-H5=109.6485 H4-C1-H5=109.0134 Cl2-C1-X6= 90. H3-C1-X6=159.7628 H4-C1-X6= 62.1085 H5-C1-X6= 61.2404 Cl2-C1-O7=177.2661 H3-C1-O7= 69.1147 H4-C1-O7= 68.3957 H5-C1-O7= 73.1726 X6-C1-O7= 90.6708 C1-O7-X8= 90. C1-O7-H9=147.3837 X8-O7-H9= 79.4098 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 0.103749 0.021857 0.004970 2 17 -1.704773 -0.003020 -0.001032 3 1 0.480602 -0.351987 0.949589 4 1 0.479619 -0.606223 -0.794730 5 1 0.450752 1.035230 -0.149845 6 8 2.902162 -0.072019 -0.003594 7 1 3.730385 0.419324 0.011467 ---------------------------------------------------------- Rotational constants (GHZ): 148.8086342 2.0049583 2.0029002 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 87.6528527351 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.543D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560504930 A.U. after 15 cycles Convg = 0.3224D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10949122D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36440955 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 = 0.2229404750D-01 E2= -0.7370768222D-01 alpha-beta T2 = 0.1295380685D+00 E2= -0.4709491770D+00 beta-beta T2 = 0.2229404750D-01 E2= -0.7370768222D-01 ANorm= 0.1083571024D+01 E2 = -0.6183645414D+00 EUMP2 = -0.57517886947156D+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= 4.09D-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 -0.000947136 -0.001243586 -0.005527888 2 17 0.000647091 -0.000285812 0.000268078 3 1 0.000437147 0.000893286 0.001021574 4 1 -0.000449525 0.000066285 0.000523294 5 1 0.000090937 0.000857435 0.000613733 6 8 0.000281119 -0.000263763 0.003176957 7 1 -0.000059632 -0.000023844 -0.000075749 ------------------------------------------------------------------- Cartesian Forces: Max 0.005527888 RMS 0.001503298 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000268( 1) 3 H 1 0.000057( 2) 2 -0.002272( 9) 4 H 1 -0.000020( 3) 2 -0.001124( 10) 3 0.000816( 16) 0 5 H 1 0.000447( 4) 2 -0.001654( 11) 3 0.000995( 17) 0 X 1 0.000000( 5) 2 0.001293( 12) 3 -0.000095( 18) 0 6 O 1 -0.003082( 6) 6 0.001296( 13) 2 -0.002381( 19) 0 X 7 0.000000( 7) 1 -0.000067( 14) 6 -0.000063( 20) 0 7 H 7 0.000065( 8) 8 -0.000090( 15) 1 -0.000101( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003081787 RMS 0.001188206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 9 11 10 Trust test=-1.16D+00 RLast= 2.84D-01 DXMaxT set to 1.50D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26286 hox 0.02138 0.07283 hcclh1 0.02611 -0.02601 0.26935 hcclh2 0.03285 -0.01329 -0.11058 0.26854 ocxcl 0.14923 -0.00698 0.00185 0.02970 0.10655 hoxc 0.01138 -0.02415 0.01933 0.01271 0.01118 ccl -0.00171 -0.01600 -0.00352 0.00109 0.00218 ch1 -0.00002 0.00202 0.00093 0.00008 0.00011 ch2 0.00059 0.00248 0.00084 0.00023 -0.00090 ch3 -0.00286 -0.00060 0.00164 -0.00024 0.00535 ho -0.00041 -0.00015 0.00015 0.00003 0.00086 hccl1 0.11993 0.02467 -0.06198 0.05679 0.07528 hccl2 -0.12409 0.01537 -0.01917 -0.06577 -0.07160 hccl3 0.01741 -0.01532 0.05710 0.00663 -0.01590 CO -0.00058 0.00034 -0.00047 -0.00025 0.00113 hoxc ccl ch1 ch2 ch3 hoxc 0.02254 ccl 0.01034 0.23496 ch1 -0.00071 0.00001 0.35954 ch2 -0.00214 0.00028 0.00040 0.35944 ch3 0.00149 0.00366 -0.00036 -0.00038 0.35628 ho -0.00054 0.00206 -0.00039 -0.00039 0.00000 hccl1 -0.01374 0.05643 -0.00804 -0.00798 -0.00615 hccl2 -0.01321 0.06110 -0.00855 -0.00857 -0.00587 hccl3 0.01421 0.06283 -0.00806 -0.00899 -0.00055 CO -0.00171 0.00590 -0.00084 -0.00084 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.54664 hccl1 0.00090 0.34705 hccl2 0.00105 -0.00780 0.33928 hccl3 0.00183 0.00615 0.00795 0.31657 CO 0.00026 -0.00150 -0.00155 -0.00160 0.02330 Eigenvalues --- 0.00730 0.01139 0.06762 0.13259 0.14248 Eigenvalues --- 0.17662 0.30100 0.35358 0.35708 0.35910 Eigenvalues --- 0.40048 0.42008 0.54671 0.586411000.00000 RFO step: Lambda=-8.57662070D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.58250 0.00130 0.00000 0.08028 0.08028 1.66278 hox 1.38596 -0.00009 0.00000 -0.04463 -0.04463 1.34133 hcclh1 2.09062 0.00082 0.00000 -0.00365 -0.00365 2.08696 hcclh2 -2.10628 0.00099 0.00000 0.00490 0.00490 -2.10138 ocxcl 3.09533 -0.00238 0.00000 -0.12193 -0.12193 2.97341 hoxc 3.68317 -0.00010 0.00000 -0.02237 -0.02237 3.66081 ccl 3.41795 0.00027 0.00000 0.00409 0.00409 3.42204 ch1 2.04761 0.00006 0.00000 0.00000 0.00000 2.04762 ch2 2.04866 -0.00002 0.00000 -0.00066 -0.00066 2.04800 ch3 2.04519 0.00045 0.00000 0.00306 0.00306 2.04825 ho 1.82003 0.00006 0.00000 0.00031 0.00031 1.82034 hccl1 1.92400 -0.00227 0.00000 -0.00406 -0.00406 1.91994 hccl2 1.91374 -0.00112 0.00000 0.00339 0.00339 1.91712 hccl3 1.91028 -0.00165 0.00000 -0.01458 -0.01458 1.89570 CO 5.29123 -0.00308 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.002381 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.121926 0.001800 NO RMS Displacement 0.040089 0.001200 NO Predicted change in Energy=-4.331909D-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 1.810865( 1) 3 3 H 1 1.083553( 2) 2 110.005( 9) 4 4 H 1 1.083755( 3) 2 109.843( 10) 3 119.574( 16) 0 5 5 H 1 1.083889( 4) 2 108.616( 11) 3 -120.400( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 95.270( 13) 2 170.364( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963284( 8) 8 76.853( 15) 1 209.749( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.810865 3 1 1.018177 0.000000 -0.370679 4 1 -0.503128 -0.886597 -0.367877 5 1 -0.519787 0.885959 -0.345996 6 -1 -1.000000 0.000000 0.000000 7 8 0.257196 -0.466718 -2.748822 8 -1 -0.738576 -0.482094 -2.839382 9 1 0.113826 -0.146953 -3.646103 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.810865 0.000000 3 H 1.083553 2.407451 0.000000 4 H 1.083755 2.405433 1.760804 0.000000 5 H 1.083889 2.388964 1.775068 1.772769 0.000000 6 X 1.000000 2.068631 2.051936 1.080866 1.065476 7 O 2.800000 4.590722 2.540174 2.534422 2.864788 8 X 2.973214 4.733150 3.068076 2.515432 2.852439 9 H 3.650838 5.460133 3.401154 3.416793 3.515548 6 7 8 9 6 X 0.000000 7 O 3.058495 0.000000 8 X 2.891859 1.000000 0.000000 9 H 3.815268 0.963284 1.220536 0.000000 Interatomic angles: Cl2-C1-H3=110.0046 Cl2-C1-H4=109.8431 H3-C1-H4=108.6697 Cl2-C1-H5=108.6156 H3-C1-H5=109.9635 H4-C1-H5=109.7368 Cl2-C1-X6= 90. H3-C1-X6=159.9954 H4-C1-X6= 62.3386 H5-C1-X6= 61.3435 Cl2-C1-O7=169.0286 H3-C1-O7= 65.0292 H4-C1-O7= 64.7252 H5-C1-O7= 82.352 X6-C1-O7= 95.2704 C1-O7-X8= 90. C1-O7-H9=147.7204 X8-O7-H9= 76.8527 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 0.102684 0.138053 -0.002521 2 17 -1.698929 -0.044726 0.001305 3 1 0.521833 -0.302165 0.894480 4 1 0.521823 -0.366657 -0.865142 5 1 0.343229 1.194111 -0.043669 6 8 2.891260 -0.114626 -0.001694 7 1 3.748722 0.323744 0.020827 ---------------------------------------------------------- Rotational constants (GHZ): 132.1636830 2.0175956 2.0119930 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 87.6716451660 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.834D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560736982 A.U. after 12 cycles Convg = 0.8590D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10659305D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36895488 words. Actual scratch disk usage= 36436456 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 = 0.2232562795D-01 E2= -0.7373674814D-01 alpha-beta T2 = 0.1296660369D+00 E2= -0.4710382753D+00 beta-beta T2 = 0.2232562795D-01 E2= -0.7373674814D-01 ANorm= 0.1083659214D+01 E2 = -0.6185117716D+00 EUMP2 = -0.57517924875373D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073987 -0.000759798 -0.004118973 2 17 0.000217792 -0.000161561 0.000099432 3 1 -0.000002925 0.000321947 0.000174430 4 1 -0.000127535 0.000140090 0.000066452 5 1 0.000091933 0.000205088 0.000437262 6 8 -0.000024169 0.000265486 0.003316809 7 1 -0.000081109 -0.000011252 0.000024588 ------------------------------------------------------------------- Cartesian Forces: Max 0.004118973 RMS 0.001177726 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000099( 1) 3 H 1 -0.000062( 2) 2 -0.000334( 9) 4 H 1 -0.000078( 3) 2 -0.000087( 10) 3 0.000347( 16) 0 5 H 1 -0.000016( 4) 2 -0.000934( 11) 3 0.000355( 17) 0 X 1 0.000000( 5) 2 0.000933( 12) 3 -0.000083( 18) 0 6 O 1 -0.003332( 6) 6 0.000934( 13) 2 -0.001631( 19) 0 X 7 0.000000( 7) 1 -0.000133( 14) 6 -0.000076( 20) 0 7 H 7 -0.000015( 8) 8 -0.000153( 15) 1 0.000003( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003332371 RMS 0.000894899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 9 11 12 10 Trust test=-3.55D-01 RLast= 1.32D-01 DXMaxT set to 7.50D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26340 hox 0.02069 0.07059 hcclh1 0.02692 -0.02715 0.27117 hcclh2 0.03339 -0.01483 -0.10933 0.26920 ocxcl 0.14819 -0.00629 0.00150 0.02937 0.10875 hoxc 0.01227 -0.01063 0.01021 0.00957 0.00785 ccl -0.00150 -0.01738 -0.00060 0.00285 0.00305 ch1 -0.00015 0.00227 0.00063 -0.00010 0.00018 ch2 0.00043 0.00282 0.00048 0.00003 -0.00081 ch3 -0.00287 -0.00050 0.00160 -0.00024 0.00539 ho -0.00042 -0.00011 0.00020 0.00007 0.00091 hccl1 0.11887 0.02595 -0.06402 0.05530 0.07574 hccl2 -0.12454 0.01620 -0.02036 -0.06661 -0.07164 hccl3 0.01629 -0.01130 0.05696 0.00719 -0.01418 CO -0.00062 0.00029 -0.00051 -0.00027 0.00125 hoxc ccl ch1 ch2 ch3 hoxc 0.00984 ccl 0.00311 0.23872 ch1 0.00003 -0.00034 0.35958 ch2 -0.00132 -0.00017 0.00045 0.35950 ch3 0.00073 0.00379 -0.00038 -0.00040 0.35624 ho -0.00088 0.00217 -0.00041 -0.00041 -0.00001 hccl1 -0.00259 0.05399 -0.00783 -0.00768 -0.00625 hccl2 -0.00740 0.05998 -0.00850 -0.00846 -0.00598 hccl3 0.00438 0.06521 -0.00843 -0.00937 -0.00090 CO -0.00215 0.00591 -0.00084 -0.00084 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.54664 hccl1 0.00084 0.34868 hccl2 0.00100 -0.00722 0.33924 hccl3 0.00180 0.00511 0.00641 0.31126 CO 0.00026 -0.00150 -0.00154 -0.00154 0.02330 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step Scaled up to rms of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.66278 0.00093 0.00000 0.08242 0.08242 1.74520 hox 1.34133 -0.00015 0.00000 -0.01354 -0.01354 1.32780 hcclh1 2.08696 0.00035 0.00000 0.03062 0.03062 2.11758 hcclh2 -2.10138 0.00036 0.00000 0.03137 0.03137 -2.07000 ocxcl 2.97341 -0.00163 0.00000 -0.14394 -0.14394 2.82947 hoxc 3.66081 0.00000 0.00000 0.00024 0.00024 3.66105 ccl 3.42204 0.00010 0.00000 0.00878 0.00878 3.43082 ch1 2.04762 -0.00006 0.00000 -0.00551 -0.00551 2.04211 ch2 2.04800 -0.00008 0.00000 -0.00688 -0.00688 2.04112 ch3 2.04825 -0.00002 0.00000 -0.00142 -0.00142 2.04684 ho 1.82034 -0.00001 0.00000 -0.00129 -0.00129 1.81906 hccl1 1.91994 -0.00033 0.00000 -0.02945 -0.02945 1.89050 hccl2 1.91712 -0.00009 0.00000 -0.00769 -0.00769 1.90944 hccl3 1.89570 -0.00093 0.00000 -0.08245 -0.08245 1.81325 CO 5.29123 -0.00333 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.001631 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.143943 0.001800 NO RMS Displacement 0.050000 0.001200 NO Predicted change in Energy=-1.064144D-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 1.815510( 1) 3 3 H 1 1.080637( 2) 2 108.317( 9) 4 4 H 1 1.080114( 3) 2 109.403( 10) 3 121.329( 16) 0 5 5 H 1 1.083140( 4) 2 103.892( 11) 3 -118.603( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 99.993( 13) 2 162.116( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.962604( 8) 8 76.077( 15) 1 209.763( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.815510 3 1 1.025881 0.000000 -0.339625 4 1 -0.529704 -0.870234 -0.358821 5 1 -0.503366 0.923141 -0.260046 6 -1 -1.000000 0.000000 0.000000 7 8 0.485861 -0.846792 -2.624287 8 -1 -0.498970 -0.900077 -2.789425 9 1 0.398496 -0.663029 -3.565141 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.815510 0.000000 3 H 1.080637 2.386847 0.000000 4 H 1.080114 2.401168 1.782560 0.000000 5 H 1.083140 2.326693 1.788049 1.796287 0.000000 6 X 1.000000 2.072698 2.054152 1.052254 1.080027 7 O 2.800000 4.545868 2.495668 2.482793 3.114622 8 X 2.973214 4.718531 3.022718 2.430981 3.117997 9 H 3.648100 5.435973 3.352189 3.344395 3.775307 6 7 8 9 6 X 0.000000 7 O 3.132367 0.000000 8 X 2.973560 1.000000 0.000000 9 H 3.886596 0.962604 1.209699 0.000000 Interatomic angles: Cl2-C1-H3=108.3175 Cl2-C1-H4=109.4027 H3-C1-H4=111.1714 Cl2-C1-H5=103.8916 H3-C1-H5=111.4523 H4-C1-H5=112.2721 Cl2-C1-X6= 90. H3-C1-X6=161.6825 H4-C1-X6= 60.6321 H5-C1-X6= 62.3073 Cl2-C1-O7=159.594 H3-C1-O7= 62.6588 H4-C1-O7= 61.9708 H5-C1-O7= 96.5099 X6-C1-O7= 99.9926 C1-O7-X8= 90. C1-O7-H9=147.4142 X8-O7-H9= 76.0771 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 -0.100855 0.269428 0.004507 2 17 1.677937 -0.093816 -0.000804 3 1 -0.536104 -0.151415 -0.890605 4 1 -0.550374 -0.151424 0.891898 5 1 -0.145303 1.351619 -0.004442 6 8 -2.867420 -0.161963 0.000019 7 1 -3.748657 0.225231 -0.010374 ---------------------------------------------------------- Rotational constants (GHZ): 98.9369524 2.0558566 2.0400456 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 87.8520932043 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.626D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560423201 A.U. after 15 cycles Convg = 0.4527D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10729409D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36441097 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 = 0.2232804373D-01 E2= -0.7370485750D-01 alpha-beta T2 = 0.1296261875D+00 E2= -0.4708527408D+00 beta-beta T2 = 0.2232804373D-01 E2= -0.7370485750D-01 ANorm= 0.1083643057D+01 E2 = -0.6182624558D+00 EUMP2 = -0.57517868565670D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094367 0.005083091 0.007392188 2 17 0.000492745 -0.002599472 0.004244702 3 1 -0.000429558 -0.001985438 -0.004270321 4 1 0.001054483 -0.000762832 -0.003353495 5 1 -0.000383250 -0.000775159 -0.007029652 6 8 -0.000600412 0.001046933 0.003921946 7 1 -0.000039641 -0.000007122 -0.000905369 ------------------------------------------------------------------- Cartesian Forces: Max 0.007392188 RMS 0.003151975 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.004245( 1) 3 H 1 0.000934( 2) 2 0.008554( 9) 4 H 1 0.001212( 3) 2 0.006386( 10) 3 -0.002498( 16) 0 5 H 1 0.001205( 4) 2 0.014212( 11) 3 -0.001406( 17) 0 X 1 0.000000( 5) 2 -0.000325( 12) 3 0.000055( 18) 0 6 O 1 -0.003253( 6) 6 -0.000327( 13) 2 0.000002( 19) 0 X 7 0.000000( 7) 1 0.000080( 14) 6 -0.000047( 20) 0 7 H 7 0.000887( 8) 8 0.000046( 15) 1 -0.000324( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014211989 RMS 0.004126931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 9 11 12 13 10 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26775 hox 0.02328 0.06967 hcclh1 0.03119 -0.02984 0.26514 hcclh2 0.03767 -0.01620 -0.11259 0.26792 ocxcl 0.14377 -0.00452 0.00672 0.03198 0.10450 hoxc 0.00994 -0.00491 0.00682 0.00776 0.00558 ccl 0.00112 -0.01540 0.00167 0.00530 0.00058 ch1 -0.00096 0.00232 0.00120 0.00007 -0.00018 ch2 -0.00056 0.00287 0.00105 0.00015 -0.00115 ch3 -0.00344 -0.00067 0.00173 -0.00032 0.00539 ho -0.00054 0.00005 0.00053 0.00028 0.00062 hccl1 0.11604 0.02925 -0.05658 0.05986 0.06938 hccl2 -0.12742 0.01493 -0.02151 -0.06836 -0.06973 hccl3 0.00915 -0.00569 0.07100 0.01549 -0.02552 CO -0.00063 0.00016 -0.00063 -0.00037 0.00132 hoxc ccl ch1 ch2 ch3 hoxc 0.00827 ccl -0.00178 0.24030 ch1 0.00047 -0.00069 0.35954 ch2 -0.00076 -0.00066 0.00043 0.35950 ch3 0.00055 0.00360 -0.00038 -0.00038 0.35626 ho -0.00110 0.00213 -0.00044 -0.00045 -0.00002 hccl1 0.00087 0.05358 -0.00879 -0.00868 -0.00669 hccl2 -0.00332 0.05945 -0.00833 -0.00818 -0.00581 hccl3 -0.00181 0.06325 -0.00993 -0.01094 -0.00137 CO -0.00226 0.00583 -0.00082 -0.00082 -0.00035 ho hccl1 hccl2 hccl3 CO ho 0.54663 hccl1 0.00048 0.33973 hccl2 0.00104 -0.00789 0.33960 hccl3 0.00112 -0.01179 0.00721 0.28061 CO 0.00026 -0.00140 -0.00148 -0.00134 0.02330 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.97292. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.74520 -0.00033 -0.01515 0.00000 -0.01515 1.73005 hox 1.32780 0.00005 -0.02106 0.00000 -0.02106 1.30673 hcclh1 2.11758 -0.00250 -0.03624 0.00000 -0.03624 2.08135 hcclh2 -2.07000 -0.00141 -0.03076 0.00000 -0.03076 -2.10077 ocxcl 2.82947 0.00000 0.03705 0.00000 0.03705 2.86651 hoxc 3.66105 -0.00032 0.01782 0.00000 0.01782 3.67886 ccl 3.43082 0.00424 -0.00758 0.00000 -0.00758 3.42324 ch1 2.04211 0.00093 0.00543 0.00000 0.00543 2.04754 ch2 2.04112 0.00121 0.00645 0.00000 0.00645 2.04757 ch3 2.04684 0.00121 0.00345 0.00000 0.00345 2.05029 ho 1.81906 0.00089 0.00151 0.00000 0.00151 1.82056 hccl1 1.89050 0.00855 0.02982 0.00000 0.02982 1.92031 hccl2 1.90944 0.00639 0.01106 0.00000 0.01106 1.92050 hccl3 1.81325 0.01421 0.07002 0.00000 0.07002 1.88327 CO 5.29123 -0.00325 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.014212 0.000450 NO RMS Force 0.004978 0.000300 NO Maximum Displacement 0.070023 0.001800 NO RMS Displacement 0.026683 0.001200 NO Predicted change in Energy=-2.657329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.811500( 1) 3 3 H 1 1.083513( 2) 2 110.026( 9) 4 4 H 1 1.083528( 3) 2 110.037( 10) 3 119.252( 16) 0 5 5 H 1 1.084966( 4) 2 107.904( 11) 3 -120.365( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 99.125( 13) 2 164.239( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963401( 8) 8 74.870( 15) 1 210.783( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.811500 3 1 1.018001 0.000000 -0.371043 4 1 -0.497426 -0.888135 -0.371237 5 1 -0.521901 0.890800 -0.333536 6 -1 -1.000000 0.000000 0.000000 7 8 0.444037 -0.750929 -2.660627 8 -1 -0.543308 -0.794004 -2.813250 9 1 0.322473 -0.517960 -3.587498 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.811500 0.000000 3 H 1.083513 2.408282 0.000000 4 H 1.083528 2.408435 1.756503 0.000000 5 H 1.084966 2.380565 1.779390 1.779502 0.000000 6 X 1.000000 2.069187 2.051829 1.085901 1.064589 7 O 2.800000 4.556423 2.476999 2.479211 3.007268 8 X 2.973214 4.723763 3.005412 2.444257 2.997999 9 H 3.639013 5.433365 3.331310 3.339700 3.644974 6 7 8 9 6 X 0.000000 7 O 3.118986 0.000000 8 X 2.958612 1.000000 0.000000 9 H 3.858414 0.963401 1.193833 0.000000 Interatomic angles: Cl2-C1-H3=110.0259 Cl2-C1-H4=110.0365 H3-C1-H4=108.3002 Cl2-C1-H5=107.9036 H3-C1-H5=110.2839 H4-C1-H5=110.2931 Cl2-C1-X6= 90. H3-C1-X6=159.9741 H4-C1-X6= 62.6722 H5-C1-X6= 61.2473 Cl2-C1-O7=161.8463 H3-C1-O7= 61.68 H4-C1-O7= 61.7976 H5-C1-O7= 90.25 X6-C1-O7= 99.1248 C1-O7-X8= 90. C1-O7-H9=146.0299 X8-O7-H9= 74.8703 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 -0.098283 0.237691 0.001433 2 17 1.685076 -0.080363 -0.000615 3 1 -0.554895 -0.203618 -0.876492 4 1 -0.553168 -0.204139 0.880011 5 1 -0.245370 1.312641 0.001792 6 8 -2.870751 -0.153998 0.000932 7 1 -3.737156 0.267125 -0.010904 ---------------------------------------------------------- Rotational constants (GHZ): 107.4703011 2.0471309 2.0340084 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 87.8048284675 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.383D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560643639 A.U. after 12 cycles Convg = 0.5049D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10641954D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36441054 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 = 0.2236690035D-01 E2= -0.7379669255D-01 alpha-beta T2 = 0.1297921427D+00 E2= -0.4711659133D+00 beta-beta T2 = 0.2236690035D-01 E2= -0.7379669255D-01 ANorm= 0.1083755481D+01 E2 = -0.6187592984D+00 EUMP2 = -0.57517940293690D+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= 4.95D-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 0.000415065 -0.000586483 -0.002816801 2 17 0.000038606 -0.000121591 0.000176792 3 1 -0.000031120 -0.000103402 -0.000139664 4 1 0.000071539 -0.000028920 -0.000099305 5 1 -0.000008374 -0.000005449 -0.000077345 6 8 -0.000570822 0.001059853 0.003045470 7 1 0.000085107 -0.000214009 -0.000089147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003045470 RMS 0.000959568 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000177( 1) 3 H 1 0.000019( 2) 2 0.000290( 9) 4 H 1 0.000025( 3) 2 0.000198( 10) 3 -0.000147( 16) 0 5 H 1 0.000023( 4) 2 0.000151( 11) 3 -0.000019( 17) 0 X 1 0.000000( 5) 2 0.000208( 12) 3 -0.000032( 18) 0 6 O 1 -0.003113( 6) 6 0.000209( 13) 2 -0.000356( 19) 0 X 7 0.000000( 7) 1 0.000166( 14) 6 -0.000031( 20) 0 7 H 7 0.000023( 8) 8 0.000127( 15) 1 -0.000414( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003113041 RMS 0.000701168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 9 11 12 10 14 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26627 hox 0.02634 0.07056 hcclh1 0.03530 -0.02993 0.26445 hcclh2 0.04060 -0.01559 -0.11236 0.26866 ocxcl 0.14361 -0.00473 0.00598 0.03173 0.10528 hoxc 0.00658 -0.00409 0.00500 0.00589 0.00500 ccl 0.00132 -0.01178 0.00379 0.00738 -0.00039 ch1 -0.00136 0.00200 0.00127 0.00000 -0.00022 ch2 -0.00106 0.00249 0.00102 -0.00001 -0.00114 ch3 -0.00366 -0.00099 0.00169 -0.00045 0.00522 ho -0.00072 0.00011 0.00059 0.00030 0.00063 hccl1 0.11233 0.02992 -0.05467 0.06060 0.07083 hccl2 -0.12845 0.01252 -0.02327 -0.07023 -0.06875 hccl3 0.00221 -0.00524 0.07373 0.01637 -0.02409 CO -0.00054 0.00003 -0.00071 -0.00043 0.00121 hoxc ccl ch1 ch2 ch3 hoxc 0.00943 ccl -0.00541 0.24006 ch1 0.00077 -0.00088 0.35954 ch2 -0.00030 -0.00095 0.00044 0.35953 ch3 0.00062 0.00343 -0.00037 -0.00036 0.35628 ho -0.00120 0.00200 -0.00045 -0.00045 -0.00002 hccl1 0.00193 0.05322 -0.00914 -0.00897 -0.00688 hccl2 -0.00006 0.05978 -0.00821 -0.00796 -0.00565 hccl3 -0.00391 0.05963 -0.01021 -0.01108 -0.00148 CO -0.00236 0.00579 -0.00081 -0.00081 -0.00035 ho hccl1 hccl2 hccl3 CO ho 0.54662 hccl1 0.00040 0.33655 hccl2 0.00114 -0.00788 0.33959 hccl3 0.00096 -0.01609 0.00976 0.27420 CO 0.00027 -0.00134 -0.00144 -0.00123 0.02330 Eigenvalues --- 0.00813 0.01165 0.05501 0.11940 0.14171 Eigenvalues --- 0.16914 0.29696 0.34732 0.35688 0.35910 Eigenvalues --- 0.38320 0.41808 0.54665 0.583781000.00000 RFO step: Lambda=-3.26699418D-05. Quartic linear search produced a step of 0.00044. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.73005 0.00021 0.00000 0.01791 0.01791 1.74796 hox 1.30673 0.00013 0.00000 -0.01143 -0.01143 1.29531 hcclh1 2.08135 -0.00015 0.00000 -0.00116 -0.00116 2.08018 hcclh2 -2.10077 -0.00002 0.00000 0.00084 0.00084 -2.09993 ocxcl 2.86651 -0.00036 0.00000 -0.02569 -0.02569 2.84082 hoxc 3.67886 -0.00041 0.00000 -0.04973 -0.04973 3.62913 ccl 3.42324 0.00018 0.00000 -0.00167 -0.00167 3.42157 ch1 2.04754 0.00002 0.00000 0.00032 0.00032 2.04786 ch2 2.04757 0.00002 0.00000 0.00012 0.00012 2.04769 ch3 2.05029 0.00002 0.00000 0.00077 0.00077 2.05106 ho 1.82056 0.00002 0.00000 -0.00001 -0.00001 1.82056 hccl1 1.92031 0.00029 0.00000 0.00152 0.00152 1.92183 hccl2 1.92050 0.00020 0.00000 0.00308 0.00308 1.92357 hccl3 1.88327 0.00015 0.00000 -0.00215 -0.00215 1.88112 CO 5.29123 -0.00311 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000200 0.000300 YES Maximum Displacement 0.049735 0.001800 NO RMS Displacement 0.015507 0.001200 NO Predicted change in Energy=-1.627627D-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 1.810617( 1) 3 3 H 1 1.083683( 2) 2 110.113( 9) 4 4 H 1 1.083590( 3) 2 110.213( 10) 3 119.186( 16) 0 5 5 H 1 1.085375( 4) 2 107.780( 11) 3 -120.317( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 100.151( 13) 2 162.767( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963397( 8) 8 74.216( 15) 1 207.934( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.810617 3 1 1.017598 0.000000 -0.372644 4 1 -0.495861 -0.887763 -0.374387 5 1 -0.521713 0.892190 -0.331440 6 -1 -1.000000 0.000000 0.000000 7 8 0.493471 -0.816543 -2.632441 8 -1 -0.490876 -0.868755 -2.800769 9 1 0.379863 -0.654290 -3.575256 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.810617 0.000000 3 H 1.083683 2.408762 0.000000 4 H 1.083590 2.410029 1.754618 0.000000 5 H 1.085375 2.378359 1.779657 1.780658 0.000000 6 X 1.000000 2.068413 2.051723 1.087403 1.065182 7 O 2.800000 4.544339 2.459295 2.466304 3.040554 8 X 2.973214 4.718111 2.987645 2.426461 3.033062 9 H 3.654429 5.438752 3.330395 3.326705 3.704968 6 7 8 9 6 X 0.000000 7 O 3.134795 0.000000 8 X 2.976281 1.000000 0.000000 9 H 3.887747 0.963397 1.184911 0.000000 Interatomic angles: Cl2-C1-H3=110.1127 Cl2-C1-H4=110.2127 H3-C1-H4=108.1132 Cl2-C1-H5=107.7803 H3-C1-H5=110.2646 H4-C1-H5=110.3643 Cl2-C1-X6= 90. H3-C1-X6=159.8873 H4-C1-X6= 62.767 H5-C1-X6= 61.2705 Cl2-C1-O7=160.078 H3-C1-O7= 60.7394 H4-C1-O7= 61.1118 H5-C1-O7= 92.1397 X6-C1-O7=100.1508 C1-O7-X8= 90. C1-O7-H9=148.2307 X8-O7-H9= 74.2157 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 -0.095267 0.263216 -0.000542 2 17 1.680573 -0.089947 0.000430 3 1 -0.563062 -0.180945 -0.871323 4 1 -0.560993 -0.156775 0.883128 5 1 -0.218764 1.341427 -0.016325 6 8 -2.863240 -0.159072 -0.001358 7 1 -3.749405 0.218664 0.011322 ---------------------------------------------------------- Rotational constants (GHZ): 101.8590500 2.0565623 2.0411266 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 87.8588558196 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.534D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560606031 A.U. after 12 cycles Convg = 0.4024D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10713858D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36441083 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 = 0.2237288599D-01 E2= -0.7381120731D-01 alpha-beta T2 = 0.1298087199D+00 E2= -0.4711949995D+00 beta-beta T2 = 0.2237288599D-01 E2= -0.7381120731D-01 ANorm= 0.1083768652D+01 E2 = -0.6188174142D+00 EUMP2 = -0.57517942344504D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.87D-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 0.000451957 -0.000247250 -0.002959789 2 17 0.000022199 -0.000206227 0.000163728 3 1 0.000010151 -0.000228613 -0.000055114 4 1 0.000128668 -0.000143800 0.000063390 5 1 -0.000041590 -0.000077883 -0.000105116 6 8 -0.000684183 0.000976330 0.002936316 7 1 0.000112797 -0.000072557 -0.000043416 ------------------------------------------------------------------- Cartesian Forces: Max 0.002959789 RMS 0.000958029 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000164( 1) 3 H 1 0.000028( 2) 2 0.000099( 9) 4 H 1 0.000037( 3) 2 -0.000166( 10) 3 -0.000351( 16) 0 5 H 1 -0.000012( 4) 2 0.000234( 11) 3 -0.000147( 17) 0 X 1 0.000000( 5) 2 0.000066( 12) 3 0.000058( 18) 0 6 O 1 -0.003084( 6) 6 0.000045( 13) 2 -0.000111( 19) 0 X 7 0.000000( 7) 1 0.000195( 14) 6 0.000054( 20) 0 7 H 7 0.000017( 8) 8 0.000198( 15) 1 -0.000155( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003084043 RMS 0.000686728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 9 11 12 13 10 14 15 Trust test= 1.26D+00 RLast= 6.01D-02 DXMaxT set to 1.06D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26557 hox 0.02585 0.07411 hcclh1 0.03877 -0.03079 0.26280 hcclh2 0.04248 -0.01519 -0.11260 0.26920 ocxcl 0.14399 -0.00235 0.00331 0.03065 0.10345 hoxc 0.00831 -0.00303 0.00145 0.00454 0.00372 ccl -0.00069 -0.00843 0.00388 0.00778 0.00072 ch1 -0.00166 0.00169 0.00135 -0.00011 0.00018 ch2 -0.00143 0.00218 0.00110 -0.00014 -0.00069 ch3 -0.00364 -0.00153 0.00161 -0.00064 0.00515 ho -0.00089 0.00020 0.00066 0.00032 0.00072 hccl1 0.11080 0.02964 -0.05277 0.06119 0.07180 hccl2 -0.12742 0.00985 -0.02360 -0.07093 -0.06969 hccl3 -0.00129 -0.00584 0.07558 0.01624 -0.02262 CO -0.00103 0.00043 -0.00056 -0.00034 0.00194 hoxc ccl ch1 ch2 ch3 hoxc 0.00739 ccl -0.00403 0.23837 ch1 0.00095 -0.00078 0.35955 ch2 -0.00004 -0.00086 0.00046 0.35956 ch3 0.00051 0.00339 -0.00034 -0.00033 0.35633 ho -0.00101 0.00194 -0.00045 -0.00045 -0.00001 hccl1 0.00329 0.05372 -0.00932 -0.00916 -0.00688 hccl2 -0.00216 0.06078 -0.00823 -0.00797 -0.00551 hccl3 -0.00097 0.05836 -0.01004 -0.01088 -0.00117 CO -0.00146 0.00600 -0.00085 -0.00085 -0.00039 ho hccl1 hccl2 hccl3 CO ho 0.54662 hccl1 0.00034 0.33448 hccl2 0.00119 -0.00825 0.33936 hccl3 0.00085 -0.01821 0.01078 0.27285 CO 0.00027 -0.00154 -0.00162 -0.00141 0.02330 Eigenvalues --- 0.00609 0.01194 0.05690 0.11755 0.14173 Eigenvalues --- 0.16633 0.29640 0.34687 0.35687 0.35910 Eigenvalues --- 0.38198 0.41760 0.54664 0.583661000.00000 RFO step: Lambda=-3.68432948D-06. Quartic linear search produced a step of 0.33055. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.74796 0.00005 0.00592 0.00011 0.00603 1.75399 hox 1.29531 0.00020 -0.00378 0.00136 -0.00241 1.29289 hcclh1 2.08018 -0.00035 -0.00038 -0.00321 -0.00360 2.07658 hcclh2 -2.09993 -0.00015 0.00028 -0.00247 -0.00220 -2.10213 ocxcl 2.84082 -0.00011 -0.00849 -0.00010 -0.00859 2.83223 hoxc 3.62913 -0.00015 -0.01644 -0.00620 -0.02264 3.60649 ccl 3.42157 0.00016 -0.00055 0.00077 0.00022 3.42179 ch1 2.04786 0.00003 0.00011 0.00012 0.00023 2.04809 ch2 2.04769 0.00004 0.00004 0.00013 0.00017 2.04786 ch3 2.05106 -0.00001 0.00026 -0.00007 0.00019 2.05125 ho 1.82056 0.00002 0.00000 0.00002 0.00002 1.82057 hccl1 1.92183 0.00010 0.00050 -0.00008 0.00042 1.92225 hccl2 1.92357 -0.00017 0.00102 -0.00184 -0.00082 1.92275 hccl3 1.88112 0.00023 -0.00071 0.00191 0.00120 1.88232 CO 5.29123 -0.00308 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.022637 0.001800 NO RMS Displacement 0.006576 0.001200 NO Predicted change in Energy=-3.176773D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.810731( 1) 3 3 H 1 1.083804( 2) 2 110.137( 9) 4 4 H 1 1.083679( 3) 2 110.166( 10) 3 118.979( 16) 0 5 5 H 1 1.085474( 4) 2 107.849( 11) 3 -120.443( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 100.496( 13) 2 162.275( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963406( 8) 8 74.077( 15) 1 206.637( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.810731 3 1 1.017555 0.000000 -0.373111 4 1 -0.492854 -0.889884 -0.373581 5 1 -0.523518 0.890779 -0.332707 6 -1 -1.000000 0.000000 0.000000 7 8 0.510076 -0.838211 -2.622446 8 -1 -0.473191 -0.893674 -2.795968 9 1 0.401057 -0.705139 -3.570369 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.810731 0.000000 3 H 1.083804 2.409271 0.000000 4 H 1.083679 2.409567 1.753063 0.000000 5 H 1.085474 2.379471 1.780457 1.781396 0.000000 6 X 1.000000 2.068513 2.051765 1.090254 1.063587 7 O 2.800000 4.540466 2.453495 2.462912 3.049694 8 X 2.973214 4.716380 2.981813 2.422470 3.042115 9 H 3.661366 5.441903 3.331628 3.324555 3.726157 6 7 8 9 6 X 0.000000 7 O 3.140088 0.000000 8 X 2.982217 1.000000 0.000000 9 H 3.899707 0.963406 1.183026 0.000000 Interatomic angles: Cl2-C1-H3=110.1367 Cl2-C1-H4=110.1655 H3-C1-H4=107.9579 Cl2-C1-H5=107.8489 H3-C1-H5=110.322 H4-C1-H5=110.4183 Cl2-C1-X6= 90. H3-C1-X6=159.8633 H4-C1-X6= 62.9481 H5-C1-X6= 61.1646 Cl2-C1-O7=159.4862 H3-C1-O7= 60.4314 H4-C1-O7= 60.9319 H5-C1-O7= 92.6626 X6-C1-O7=100.4962 C1-O7-X8= 90. C1-O7-H9=149.2685 X8-O7-H9= 74.0774 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 -0.094299 0.272048 -0.001309 2 17 1.679220 -0.093151 0.000765 3 1 -0.565808 -0.172714 -0.869927 4 1 -0.562483 -0.144289 0.882902 5 1 -0.211793 1.350988 -0.019614 6 8 -2.860752 -0.160088 -0.002337 7 1 -3.754854 0.197998 0.020189 ---------------------------------------------------------- Rotational constants (GHZ): 100.0316477 2.0594880 2.0432201 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 87.8666650304 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.602D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560604083 A.U. after 10 cycles Convg = 0.7879D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10777372D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36441083 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 = 0.2237376260D-01 E2= -0.7381218664D-01 alpha-beta T2 = 0.1298166620D+00 E2= -0.4711989397D+00 beta-beta T2 = 0.2237376260D-01 E2= -0.7381218664D-01 ANorm= 0.1083773125D+01 E2 = -0.6188233130D+00 EUMP2 = -0.57517942739598D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540680 -0.000594641 -0.002917781 2 17 0.000014002 -0.000077825 -0.000025360 3 1 0.000006102 -0.000107983 0.000004011 4 1 0.000063500 -0.000061654 0.000040401 5 1 -0.000033568 -0.000071215 0.000011262 6 8 -0.000704170 0.000914983 0.002896569 7 1 0.000113454 -0.000001666 -0.000009101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917781 RMS 0.000949433 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000025( 1) 3 H 1 0.000004( 2) 2 -0.000012( 9) 4 H 1 0.000008( 3) 2 -0.000094( 10) 3 -0.000164( 16) 0 5 H 1 -0.000046( 4) 2 0.000006( 11) 3 -0.000127( 17) 0 X 1 0.000000( 5) 2 0.000061( 12) 3 0.000084( 18) 0 6 O 1 -0.003085( 6) 6 0.000033( 13) 2 -0.000053( 19) 0 X 7 0.000000( 7) 1 0.000187( 14) 6 0.000087( 20) 0 7 H 7 -0.000004( 8) 8 0.000206( 15) 1 -0.000021( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003085390 RMS 0.000678738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 8 9 11 12 13 10 14 15 16 Trust test= 1.24D+00 RLast= 2.55D-02 DXMaxT set to 1.06D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26525 hox 0.02494 0.07642 hcclh1 0.04016 -0.03030 0.26111 hcclh2 0.04371 -0.01472 -0.11351 0.26885 ocxcl 0.14433 -0.00057 0.00214 0.02940 0.10216 hoxc 0.00866 0.00159 -0.00254 0.00165 0.00249 ccl -0.00088 -0.00716 0.00365 0.00770 -0.00093 ch1 -0.00166 0.00139 0.00144 -0.00008 0.00028 ch2 -0.00146 0.00188 0.00120 -0.00012 -0.00057 ch3 -0.00330 -0.00202 0.00139 -0.00081 0.00472 ho -0.00087 0.00018 0.00066 0.00031 0.00060 hccl1 0.11088 0.02871 -0.05208 0.06145 0.07170 hccl2 -0.12690 0.00865 -0.02417 -0.07148 -0.06962 hccl3 -0.00163 -0.00754 0.07659 0.01641 -0.02318 CO -0.00093 0.00041 -0.00049 -0.00027 0.00176 hoxc ccl ch1 ch2 ch3 hoxc 0.00697 ccl -0.00412 0.23599 ch1 0.00112 -0.00062 0.35955 ch2 0.00023 -0.00071 0.00046 0.35956 ch3 -0.00039 0.00349 -0.00031 -0.00030 0.35638 ho -0.00105 0.00187 -0.00044 -0.00045 0.00000 hccl1 0.00291 0.05433 -0.00939 -0.00923 -0.00680 hccl2 -0.00456 0.06228 -0.00828 -0.00800 -0.00550 hccl3 -0.00046 0.05750 -0.00991 -0.01076 -0.00085 CO -0.00105 0.00608 -0.00087 -0.00087 -0.00039 ho hccl1 hccl2 hccl3 CO ho 0.54662 hccl1 0.00034 0.33383 hccl2 0.00124 -0.00854 0.33853 hccl3 0.00082 -0.01861 0.01168 0.27279 CO 0.00027 -0.00162 -0.00164 -0.00155 0.02330 Eigenvalues --- 0.00566 0.01176 0.05834 0.11495 0.14161 Eigenvalues --- 0.16367 0.29605 0.34689 0.35687 0.35910 Eigenvalues --- 0.38156 0.41736 0.54664 0.583571000.00000 RFO step: Lambda=-7.64993919D-07. Quartic linear search produced a step of 0.33386. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.75399 0.00003 0.00201 0.00004 0.00205 1.75604 hox 1.29289 0.00021 -0.00081 0.00258 0.00178 1.29467 hcclh1 2.07658 -0.00016 -0.00120 -0.00035 -0.00155 2.07504 hcclh2 -2.10213 -0.00013 -0.00073 -0.00047 -0.00121 -2.10333 ocxcl 2.83223 -0.00005 -0.00287 -0.00038 -0.00325 2.82898 hoxc 3.60649 -0.00002 -0.00756 0.00255 -0.00501 3.60148 ccl 3.42179 -0.00003 0.00007 -0.00002 0.00005 3.42183 ch1 2.04809 0.00000 0.00008 -0.00005 0.00003 2.04812 ch2 2.04786 0.00001 0.00006 -0.00004 0.00002 2.04787 ch3 2.05125 -0.00005 0.00006 -0.00015 -0.00009 2.05116 ho 1.82057 0.00000 0.00001 -0.00001 -0.00001 1.82057 hccl1 1.92225 -0.00001 0.00014 -0.00031 -0.00017 1.92208 hccl2 1.92275 -0.00009 -0.00027 -0.00043 -0.00071 1.92204 hccl3 1.88232 0.00001 0.00040 -0.00009 0.00031 1.88263 CO 5.29123 -0.00309 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.005008 0.001800 NO RMS Displacement 0.001779 0.001200 NO Predicted change in Energy=-6.476179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.810756( 1) 3 3 H 1 1.083819( 2) 2 110.127( 9) 4 4 H 1 1.083688( 3) 2 110.125( 10) 3 118.891( 16) 0 5 5 H 1 1.085427( 4) 2 107.867( 11) 3 -120.512( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 100.614( 13) 2 162.089( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963402( 8) 8 74.179( 15) 1 206.350( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.810756 3 1 1.017632 0.000000 -0.372947 4 1 -0.491607 -0.890884 -0.372865 5 1 -0.524517 0.890021 -0.333014 6 -1 -1.000000 0.000000 0.000000 7 8 0.515713 -0.846396 -2.618712 8 -1 -0.467179 -0.903041 -2.793969 9 1 0.410538 -0.720883 -3.568095 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.810756 0.000000 3 H 1.083819 2.409177 0.000000 4 H 1.083688 2.409056 1.752562 0.000000 5 H 1.085427 2.379707 1.780998 1.781654 0.000000 6 X 1.000000 2.068535 2.051811 1.091405 1.062600 7 O 2.800000 4.539002 2.451891 2.461809 3.053136 8 X 2.973214 4.715637 2.980183 2.421258 3.045432 9 H 3.663266 5.442449 3.331247 3.324494 3.732973 6 7 8 9 6 X 0.000000 7 O 3.141883 0.000000 8 X 2.984232 1.000000 0.000000 9 H 3.903920 0.963402 1.184416 0.000000 Interatomic angles: Cl2-C1-H3=110.1271 Cl2-C1-H4=110.125 H3-C1-H4=107.9112 Cl2-C1-H5=107.8667 H3-C1-H5=110.3743 H4-C1-H5=110.4451 Cl2-C1-X6= 90. H3-C1-X6=159.8729 H4-C1-X6= 63.0224 H5-C1-X6= 61.1031 Cl2-C1-O7=159.2693 H3-C1-O7= 60.346 H4-C1-O7= 60.8732 H5-C1-O7= 92.8619 X6-C1-O7=100.6135 C1-O7-X8= 90. C1-O7-H9=149.5595 X8-O7-H9= 74.1792 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 -0.093982 0.275251 -0.001418 2 17 1.678665 -0.094287 0.000781 3 1 -0.566506 -0.169118 -0.869704 4 1 -0.562703 -0.140856 0.882626 5 1 -0.209166 1.354401 -0.019321 6 8 -2.859851 -0.160596 -0.002373 7 1 -3.756228 0.191714 0.020619 ---------------------------------------------------------- Rotational constants (GHZ): 99.3476377 2.0606537 2.0440655 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 87.8714388860 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.626D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560606439 A.U. after 10 cycles Convg = 0.2969D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10794519D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36441083 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 = 0.2237377989D-01 E2= -0.7381217555D-01 alpha-beta T2 = 0.1298166932D+00 E2= -0.4711975485D+00 beta-beta T2 = 0.2237377989D-01 E2= -0.7381217555D-01 ANorm= 0.1083773156D+01 E2 = -0.6188218996D+00 EUMP2 = -0.57517942833870D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.54D-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 0.000589723 -0.000798095 -0.002827844 2 17 0.000006299 -0.000019803 -0.000038906 3 1 -0.000006320 -0.000044583 -0.000017960 4 1 0.000036068 -0.000030223 -0.000008892 5 1 -0.000030671 -0.000028090 0.000011160 6 8 -0.000701829 0.000907173 0.002890393 7 1 0.000106730 0.000013621 -0.000007951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002890393 RMS 0.000942929 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000039( 1) 3 H 1 0.000000( 2) 2 0.000039( 9) 4 H 1 0.000012( 3) 2 0.000011( 10) 3 -0.000089( 16) 0 5 H 1 -0.000012( 4) 2 -0.000016( 11) 3 -0.000079( 17) 0 X 1 0.000000( 5) 2 0.000057( 12) 3 0.000082( 18) 0 6 O 1 -0.003084( 6) 6 0.000029( 13) 2 -0.000031( 19) 0 X 7 0.000000( 7) 1 0.000175( 14) 6 0.000089( 20) 0 7 H 7 -0.000002( 8) 8 0.000196( 15) 1 0.000006( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003083765 RMS 0.000676703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 5 6 7 8 9 11 12 13 10 14 15 16 17 Trust test= 1.46D+00 RLast= 6.89D-03 DXMaxT set to 1.06D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26367 hox 0.02016 0.06921 hcclh1 0.04288 -0.02409 0.25698 hcclh2 0.04611 -0.00962 -0.11673 0.26636 ocxcl 0.14606 0.00756 -0.00147 0.02608 0.09986 hoxc 0.00969 0.01576 -0.00920 -0.00425 0.00088 ccl -0.00017 -0.00600 0.00291 0.00725 -0.00273 ch1 -0.00169 0.00115 0.00151 -0.00006 0.00029 ch2 -0.00177 0.00149 0.00147 0.00005 -0.00013 ch3 -0.00303 -0.00159 0.00090 -0.00122 0.00429 ho -0.00082 0.00024 0.00061 0.00026 0.00051 hccl1 0.10980 0.02829 -0.05127 0.06185 0.07322 hccl2 -0.12706 0.01004 -0.02516 -0.07248 -0.06900 hccl3 -0.00166 -0.00890 0.07714 0.01654 -0.02400 CO -0.00090 0.00033 -0.00040 -0.00019 0.00173 hoxc ccl ch1 ch2 ch3 hoxc 0.01009 ccl -0.00692 0.23578 ch1 0.00118 -0.00058 0.35956 ch2 0.00104 -0.00068 0.00046 0.35956 ch3 -0.00158 0.00348 -0.00029 -0.00027 0.35636 ho -0.00122 0.00187 -0.00044 -0.00045 0.00000 hccl1 0.00492 0.05439 -0.00943 -0.00927 -0.00681 hccl2 -0.00460 0.06243 -0.00827 -0.00791 -0.00567 hccl3 -0.00194 0.05722 -0.00986 -0.01077 -0.00063 CO -0.00083 0.00611 -0.00087 -0.00087 -0.00039 ho hccl1 hccl2 hccl3 CO ho 0.54662 hccl1 0.00032 0.33345 hccl2 0.00123 -0.00856 0.33799 hccl3 0.00082 -0.01904 0.01203 0.27286 CO 0.00027 -0.00166 -0.00164 -0.00162 0.02330 Eigenvalues --- 0.00348 0.01163 0.05686 0.10459 0.14155 Eigenvalues --- 0.16324 0.29584 0.34680 0.35683 0.35910 Eigenvalues --- 0.38121 0.41707 0.54663 0.583501000.00000 RFO step: Lambda=-6.90084546D-07. Quartic linear search produced a step of 1.34747. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.75604 0.00003 0.00276 -0.00095 0.00181 1.75784 hox 1.29467 0.00020 0.00240 0.00239 0.00479 1.29946 hcclh1 2.07504 -0.00009 -0.00209 0.00106 -0.00103 2.07401 hcclh2 -2.10333 -0.00008 -0.00162 0.00073 -0.00090 -2.10423 ocxcl 2.82898 -0.00003 -0.00437 0.00120 -0.00317 2.82581 hoxc 3.60148 0.00001 -0.00675 0.00281 -0.00394 3.59755 ccl 3.42183 -0.00004 0.00006 -0.00026 -0.00020 3.42163 ch1 2.04812 0.00000 0.00004 -0.00003 0.00001 2.04813 ch2 2.04787 0.00001 0.00002 0.00003 0.00005 2.04792 ch3 2.05116 -0.00001 -0.00012 0.00011 -0.00001 2.05115 ho 1.82057 0.00000 -0.00001 0.00000 -0.00001 1.82056 hccl1 1.92208 0.00004 -0.00022 0.00020 -0.00002 1.92206 hccl2 1.92204 0.00001 -0.00095 0.00060 -0.00035 1.92170 hccl3 1.88263 -0.00002 0.00042 -0.00027 0.00015 1.88278 CO 5.29123 -0.00308 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.004786 0.001800 NO RMS Displacement 0.001894 0.001200 NO Predicted change in Energy=-8.000643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.810651( 1) 3 3 H 1 1.083824( 2) 2 110.126( 9) 4 4 H 1 1.083715( 3) 2 110.105( 10) 3 118.832( 16) 0 5 5 H 1 1.085424( 4) 2 107.875( 11) 3 -120.564( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 100.717( 13) 2 161.907( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963397( 8) 8 74.453( 15) 1 206.124( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.810651 3 1 1.017644 0.000000 -0.372926 4 1 -0.490765 -0.891525 -0.372519 5 1 -0.525288 0.889506 -0.333164 6 -1 -1.000000 0.000000 0.000000 7 8 0.520680 -0.854415 -2.615123 8 -1 -0.461877 -0.912167 -2.791885 9 1 0.421937 -0.735142 -3.565995 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.810651 0.000000 3 H 1.083824 2.409068 0.000000 4 H 1.083715 2.408713 1.752175 0.000000 5 H 1.085424 2.379725 1.781416 1.781800 0.000000 6 X 1.000000 2.068443 2.051819 1.092203 1.061871 7 O 2.800000 4.537467 2.450397 2.460420 3.056574 8 X 2.973214 4.714734 2.978657 2.419626 3.048829 9 H 3.665349 5.443049 3.330314 3.325021 3.740042 6 7 8 9 6 X 0.000000 7 O 3.143463 0.000000 8 X 2.986008 1.000000 0.000000 9 H 3.908792 0.963397 1.188155 0.000000 Interatomic angles: Cl2-C1-H3=110.1259 Cl2-C1-H4=110.1051 H3-C1-H4=107.8741 Cl2-C1-H5=107.8751 H3-C1-H5=110.4129 H4-C1-H5=110.4567 Cl2-C1-X6= 90. H3-C1-X6=159.8741 H4-C1-X6= 63.073 H5-C1-X6= 61.0565 Cl2-C1-O7=159.0628 H3-C1-O7= 60.2665 H4-C1-O7= 60.7995 H5-C1-O7= 93.0603 X6-C1-O7=100.7169 C1-O7-X8= 90. C1-O7-H9=149.8817 X8-O7-H9= 74.4535 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 -0.093593 0.278289 -0.001318 2 17 1.678076 -0.095397 0.000702 3 1 -0.567208 -0.164877 -0.869631 4 1 -0.563091 -0.137854 0.882330 5 1 -0.206395 1.357704 -0.018160 6 8 -2.858916 -0.161020 -0.002159 7 1 -3.757706 0.185210 0.018714 ---------------------------------------------------------- Rotational constants (GHZ): 98.7038861 2.0618740 2.0449785 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 87.8786628824 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.647D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560605298 A.U. after 10 cycles Convg = 0.2855D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10806006D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36441083 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 = 0.2237391607D-01 E2= -0.7381300374D-01 alpha-beta T2 = 0.1298163415D+00 E2= -0.4711980706D+00 beta-beta T2 = 0.2237391607D-01 E2= -0.7381300374D-01 ANorm= 0.1083773119D+01 E2 = -0.6188240781D+00 EUMP2 = -0.57517942937605D+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= 5.67D-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 0.000597057 -0.000920513 -0.002801884 2 17 0.000000365 0.000013661 -0.000019172 3 1 -0.000010648 -0.000007592 -0.000035288 4 1 0.000027056 -0.000010285 -0.000032394 5 1 -0.000017814 -0.000003693 0.000011755 6 8 -0.000687197 0.000902902 0.002883445 7 1 0.000091180 0.000025520 -0.000006463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883445 RMS 0.000942879 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000019( 1) 3 H 1 0.000002( 2) 2 0.000075( 9) 4 H 1 0.000007( 3) 2 0.000065( 10) 3 -0.000055( 16) 0 5 H 1 0.000002( 4) 2 -0.000027( 11) 3 -0.000034( 17) 0 X 1 0.000000( 5) 2 0.000050( 12) 3 0.000074( 18) 0 6 O 1 -0.003081( 6) 6 0.000025( 13) 2 -0.000013( 19) 0 X 7 0.000000( 7) 1 0.000149( 14) 6 0.000082( 20) 0 7 H 7 0.000000( 8) 8 0.000170( 15) 1 0.000030( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003081162 RMS 0.000675291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 5 6 7 8 9 11 12 13 10 14 15 16 17 18 Trust test= 1.30D+00 RLast= 7.33D-03 DXMaxT set to 1.06D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26234 hox 0.01638 0.03594 hcclh1 0.04406 -0.01313 0.25390 hcclh2 0.04673 -0.00036 -0.11918 0.26437 ocxcl 0.14693 0.01347 -0.00294 0.02538 0.09996 hoxc 0.00938 0.02173 -0.01234 -0.00617 0.00353 ccl 0.00012 -0.00218 0.00217 0.00661 -0.00345 ch1 -0.00174 0.00096 0.00153 -0.00007 0.00034 ch2 -0.00193 0.00032 0.00172 0.00026 0.00013 ch3 -0.00320 -0.00053 0.00061 -0.00152 0.00446 ho -0.00085 0.00042 0.00058 0.00022 0.00052 hccl1 0.10768 0.02353 -0.04992 0.06286 0.07653 hccl2 -0.12881 0.00838 -0.02508 -0.07247 -0.06590 hccl3 -0.00149 -0.00735 0.07702 0.01616 -0.02542 CO -0.00082 0.00021 -0.00037 -0.00016 0.00162 hoxc ccl ch1 ch2 ch3 hoxc 0.02230 ccl -0.00902 0.23566 ch1 0.00130 -0.00059 0.35956 ch2 0.00173 -0.00065 0.00046 0.35955 ch3 -0.00172 0.00339 -0.00028 -0.00024 0.35632 ho -0.00125 0.00185 -0.00044 -0.00044 -0.00001 hccl1 0.01058 0.05439 -0.00946 -0.00930 -0.00680 hccl2 0.00082 0.06216 -0.00826 -0.00781 -0.00576 hccl3 -0.00504 0.05705 -0.00981 -0.01076 -0.00053 CO -0.00084 0.00613 -0.00088 -0.00088 -0.00038 ho hccl1 hccl2 hccl3 CO ho 0.54661 hccl1 0.00031 0.33340 hccl2 0.00123 -0.00795 0.33870 hccl3 0.00081 -0.01969 0.01180 0.27303 CO 0.00027 -0.00167 -0.00162 -0.00164 0.02330 Eigenvalues --- 0.00337 0.01120 0.04335 0.09397 0.14159 Eigenvalues --- 0.16295 0.29496 0.34669 0.35679 0.35909 Eigenvalues --- 0.38076 0.41684 0.54663 0.583461000.00000 RFO step: Lambda=-7.78591257D-07. Quartic linear search produced a step of 2.19984. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.75784 0.00002 0.00397 -0.00206 0.00191 1.75975 hox 1.29946 0.00017 0.01053 0.00013 0.01066 1.31012 hcclh1 2.07401 -0.00006 -0.00226 0.00156 -0.00070 2.07330 hcclh2 -2.10423 -0.00003 -0.00197 0.00131 -0.00066 -2.10489 ocxcl 2.82581 -0.00001 -0.00698 0.00304 -0.00395 2.82186 hoxc 3.59755 0.00003 -0.00866 0.00495 -0.00371 3.59384 ccl 3.42163 -0.00002 -0.00044 0.00013 -0.00030 3.42133 ch1 2.04813 0.00000 0.00002 -0.00001 0.00001 2.04814 ch2 2.04792 0.00001 0.00011 -0.00004 0.00007 2.04800 ch3 2.05115 0.00000 -0.00001 0.00007 0.00006 2.05122 ho 1.82056 0.00000 -0.00002 0.00001 -0.00001 1.82055 hccl1 1.92206 0.00008 -0.00005 0.00023 0.00018 1.92224 hccl2 1.92170 0.00007 -0.00077 0.00073 -0.00004 1.92166 hccl3 1.88278 -0.00003 0.00032 -0.00038 -0.00006 1.88272 CO 5.29123 -0.00308 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.010657 0.001800 NO RMS Displacement 0.003137 0.001200 NO Predicted change in Energy=-1.320102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.810490( 1) 3 3 H 1 1.083830( 2) 2 110.136( 9) 4 4 H 1 1.083754( 3) 2 110.103( 10) 3 118.792( 16) 0 5 5 H 1 1.085457( 4) 2 107.872( 11) 3 -120.601( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 100.826( 13) 2 161.681( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963393( 8) 8 75.064( 15) 1 205.912( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.810490 3 1 1.017584 0.000000 -0.373109 4 1 -0.490162 -0.891915 -0.372494 5 1 -0.525901 0.889201 -0.333117 6 -1 -1.000000 0.000000 0.000000 7 8 0.525938 -0.864413 -2.610781 8 -1 -0.456262 -0.923452 -2.789097 9 1 0.439322 -0.751397 -3.563593 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.810490 0.000000 3 H 1.083830 2.409063 0.000000 4 H 1.083754 2.408566 1.751802 0.000000 5 H 1.085457 2.379559 1.781748 1.781910 0.000000 6 X 1.000000 2.068302 2.051793 1.092794 1.061327 7 O 2.800000 4.535577 2.448694 2.458281 3.060929 8 X 2.973214 4.713506 2.976908 2.417046 3.053260 9 H 3.668351 5.444113 3.328389 3.326680 3.749560 6 7 8 9 6 X 0.000000 7 O 3.145135 0.000000 8 X 2.987888 1.000000 0.000000 9 H 3.916049 0.963393 1.196461 0.000000 Interatomic angles: Cl2-C1-H3=110.1361 Cl2-C1-H4=110.1029 H3-C1-H4=107.8374 Cl2-C1-H5=107.872 H3-C1-H5=110.4406 H4-C1-H5=110.4614 Cl2-C1-X6= 90. H3-C1-X6=159.8639 H4-C1-X6= 63.1098 H5-C1-X6= 61.0205 Cl2-C1-O7=158.8156 H3-C1-O7= 60.1757 H4-C1-O7= 60.6859 H5-C1-O7= 93.3109 X6-C1-O7=100.8265 C1-O7-X8= 90. C1-O7-H9=150.3517 X8-O7-H9= 75.0641 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 -0.093077 0.281937 -0.000868 2 17 1.677361 -0.096774 0.000457 3 1 -0.568175 -0.158431 -0.869801 4 1 -0.563823 -0.134898 0.881838 5 1 -0.202740 1.361744 -0.015314 6 8 -2.857756 -0.161405 -0.001519 7 1 -3.759883 0.176359 0.012860 ---------------------------------------------------------- Rotational constants (GHZ): 97.9431861 2.0633492 2.0460852 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 87.8875731974 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.673D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560602651 A.U. after 10 cycles Convg = 0.3640D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10822233D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36441111 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 = 0.2237411330D-01 E2= -0.7381424126D-01 alpha-beta T2 = 0.1298163103D+00 E2= -0.4711996994D+00 beta-beta T2 = 0.2237411330D-01 E2= -0.7381424126D-01 ANorm= 0.1083773287D+01 E2 = -0.6188281819D+00 EUMP2 = -0.57517943083241D+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= 5.05D-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 0.000582800 -0.000970106 -0.002807016 2 17 -0.000002074 0.000025472 -0.000004593 3 1 -0.000010031 0.000003234 -0.000038756 4 1 0.000024683 -0.000004188 -0.000034079 5 1 -0.000003858 0.000006766 0.000012042 6 8 -0.000648850 0.000901901 0.002874008 7 1 0.000057330 0.000036921 -0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874008 RMS 0.000942726 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000005( 1) 3 H 1 0.000004( 2) 2 0.000082( 9) 4 H 1 0.000004( 3) 2 0.000071( 10) 3 -0.000045( 16) 0 5 H 1 0.000004( 4) 2 -0.000028( 11) 3 0.000000( 17) 0 X 1 0.000000( 5) 2 0.000040( 12) 3 0.000051( 18) 0 6 O 1 -0.003079( 6) 6 0.000022( 13) 2 0.000006( 19) 0 X 7 0.000000( 7) 1 0.000092( 14) 6 0.000061( 20) 0 7 H 7 0.000001( 8) 8 0.000110( 15) 1 0.000056( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003079230 RMS 0.000673605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 7 8 9 11 12 13 10 14 15 16 17 18 19 Trust test= 1.10D+00 RLast= 1.21D-02 DXMaxT set to 1.06D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26172 hox 0.01582 0.01147 hcclh1 0.04365 -0.00501 0.25293 hcclh2 0.04590 0.00441 -0.11981 0.26403 ocxcl 0.14720 0.01131 -0.00221 0.02696 0.10083 hoxc 0.01060 0.00912 -0.01150 -0.00374 0.00412 ccl -0.00039 0.00112 0.00195 0.00641 -0.00276 ch1 -0.00178 0.00065 0.00154 -0.00008 0.00038 ch2 -0.00182 -0.00084 0.00180 0.00032 -0.00004 ch3 -0.00343 -0.00009 0.00051 -0.00164 0.00472 ho -0.00089 0.00048 0.00057 0.00021 0.00056 hccl1 0.10724 0.01398 -0.04910 0.06362 0.07757 hccl2 -0.12908 0.00064 -0.02490 -0.07209 -0.06484 hccl3 -0.00210 -0.00330 0.07702 0.01580 -0.02576 CO -0.00074 0.00025 -0.00036 -0.00014 0.00150 hoxc ccl ch1 ch2 ch3 hoxc 0.02522 ccl -0.00827 0.23554 ch1 0.00142 -0.00061 0.35957 ch2 0.00163 -0.00062 0.00047 0.35955 ch3 -0.00118 0.00333 -0.00028 -0.00022 0.35630 ho -0.00116 0.00184 -0.00044 -0.00044 -0.00001 hccl1 0.01330 0.05460 -0.00947 -0.00937 -0.00679 hccl2 0.00428 0.06224 -0.00823 -0.00779 -0.00575 hccl3 -0.00646 0.05684 -0.00979 -0.01074 -0.00051 CO -0.00098 0.00612 -0.00087 -0.00088 -0.00037 ho hccl1 hccl2 hccl3 CO ho 0.54661 hccl1 0.00032 0.33314 hccl2 0.00124 -0.00763 0.33929 hccl3 0.00079 -0.02033 0.01144 0.27321 CO 0.00027 -0.00166 -0.00161 -0.00163 0.02330 Eigenvalues --- 0.00495 0.00996 0.02659 0.09050 0.14158 Eigenvalues --- 0.16239 0.29410 0.34655 0.35677 0.35909 Eigenvalues --- 0.38043 0.41646 0.54663 0.583421000.00000 RFO step: Lambda=-4.16077612D-07. Quartic linear search produced a step of 1.20931. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.75975 0.00002 0.00231 -0.00147 0.00084 1.76060 hox 1.31012 0.00011 0.01289 -0.00032 0.01257 1.32268 hcclh1 2.07330 -0.00005 -0.00085 0.00065 -0.00020 2.07310 hcclh2 -2.10489 0.00000 -0.00080 0.00059 -0.00021 -2.10510 ocxcl 2.82186 0.00001 -0.00477 0.00225 -0.00252 2.81933 hoxc 3.59384 0.00006 -0.00448 0.00420 -0.00028 3.59356 ccl 3.42133 0.00000 -0.00037 0.00017 -0.00020 3.42113 ch1 2.04814 0.00000 0.00001 -0.00001 0.00001 2.04815 ch2 2.04800 0.00000 0.00009 -0.00003 0.00006 2.04806 ch3 2.05122 0.00000 0.00008 -0.00001 0.00007 2.05128 ho 1.82055 0.00000 -0.00001 0.00001 -0.00001 1.82054 hccl1 1.92224 0.00008 0.00022 0.00002 0.00023 1.92247 hccl2 1.92166 0.00007 -0.00005 0.00019 0.00015 1.92181 hccl3 1.88272 -0.00003 -0.00007 -0.00008 -0.00014 1.88258 CO 5.29123 -0.00308 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.012567 0.001800 NO RMS Displacement 0.003320 0.001200 NO Predicted change in Energy=-8.277426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.810385( 1) 3 3 H 1 1.083834( 2) 2 110.149( 9) 4 4 H 1 1.083786( 3) 2 110.111( 10) 3 118.780( 16) 0 5 5 H 1 1.085492( 4) 2 107.864( 11) 3 -120.613( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 100.875( 13) 2 161.536( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963390( 8) 8 75.784( 15) 1 205.896( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.810385 3 1 1.017501 0.000000 -0.373347 4 1 -0.489971 -0.891992 -0.372655 5 1 -0.526127 0.889161 -0.332979 6 -1 -1.000000 0.000000 0.000000 7 8 0.528251 -0.870861 -2.608170 8 -1 -0.453791 -0.930612 -2.787120 9 1 0.454411 -0.759422 -3.562240 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.810385 0.000000 3 H 1.083834 2.409148 0.000000 4 H 1.083786 2.408607 1.751605 0.000000 5 H 1.085492 2.379376 1.781860 1.781961 0.000000 6 X 1.000000 2.068211 2.051755 1.093001 1.061149 7 O 2.800000 4.534433 2.447897 2.456573 3.063639 8 X 2.973214 4.712644 2.976077 2.415044 3.056077 9 H 3.670526 5.445026 3.326083 3.329096 3.755982 6 7 8 9 6 X 0.000000 7 O 3.145871 0.000000 8 X 2.988715 1.000000 0.000000 9 H 3.921937 0.963390 1.206212 0.000000 Interatomic angles: Cl2-C1-H3=110.1494 Cl2-C1-H4=110.1113 H3-C1-H4=107.817 Cl2-C1-H5=107.8637 H3-C1-H5=110.4481 H4-C1-H5=110.4611 Cl2-C1-X6= 90. H3-C1-X6=159.8506 H4-C1-X6= 63.122 H5-C1-X6= 61.0078 Cl2-C1-O7=158.6682 H3-C1-O7= 60.1333 H4-C1-O7= 60.5952 H5-C1-O7= 93.4669 X6-C1-O7=100.8747 C1-O7-X8= 90. C1-O7-H9=150.6966 X8-O7-H9= 75.7841 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 -0.092741 0.284132 -0.000198 2 17 1.676936 -0.097625 0.000116 3 1 -0.568831 -0.153050 -0.870201 4 1 -0.564393 -0.134318 0.881298 5 1 -0.200381 1.364214 -0.011609 6 8 -2.857046 -0.161530 -0.000604 7 1 -3.761496 0.170228 0.004562 ---------------------------------------------------------- Rotational constants (GHZ): 97.4970199 2.0642208 2.0467375 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 87.8927267508 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.689D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560600978 A.U. after 10 cycles Convg = 0.2814D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10834449D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36441111 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 = 0.2237418305D-01 E2= -0.7381496427D-01 alpha-beta T2 = 0.1298164153D+00 E2= -0.4712008774D+00 beta-beta T2 = 0.2237418305D-01 E2= -0.7381496427D-01 ANorm= 0.1083773399D+01 E2 = -0.6188308059D+00 EUMP2 = -0.57517943178435D+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 0.000569435 -0.000954330 -0.002825904 2 17 -0.000001755 0.000017901 -0.000005764 3 1 -0.000007705 -0.000008902 -0.000029877 4 1 0.000021136 -0.000005778 -0.000021754 5 1 0.000000293 0.000003488 0.000011662 6 8 -0.000599503 0.000910028 0.002868704 7 1 0.000018099 0.000037592 0.000002933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002868704 RMS 0.000942186 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000006( 1) 3 H 1 0.000003( 2) 2 0.000063( 9) 4 H 1 0.000003( 3) 2 0.000045( 10) 3 -0.000041( 16) 0 5 H 1 -0.000001( 4) 2 -0.000025( 11) 3 0.000004( 17) 0 X 1 0.000000( 5) 2 0.000033( 12) 3 0.000020( 18) 0 6 O 1 -0.003079( 6) 6 0.000025( 13) 2 0.000013( 19) 0 X 7 0.000000( 7) 1 0.000028( 14) 6 0.000031( 20) 0 7 H 7 0.000000( 8) 8 0.000039( 15) 1 0.000064( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003079318 RMS 0.000672599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 9 11 12 13 10 14 15 16 17 18 19 20 Trust test= 1.15D+00 RLast= 1.29D-02 DXMaxT set to 1.06D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26179 hox 0.01386 0.00673 hcclh1 0.04295 -0.00043 0.25275 hcclh2 0.04552 0.00503 -0.11994 0.26406 ocxcl 0.14716 0.00975 -0.00110 0.02789 0.10131 hoxc 0.01130 0.00026 -0.00882 -0.00139 0.00258 ccl -0.00071 0.00226 0.00192 0.00643 -0.00222 ch1 -0.00175 0.00034 0.00152 -0.00009 0.00030 ch2 -0.00170 -0.00134 0.00180 0.00031 -0.00027 ch3 -0.00347 -0.00005 0.00044 -0.00171 0.00472 ho -0.00090 0.00047 0.00057 0.00021 0.00056 hccl1 0.10809 0.00672 -0.04890 0.06386 0.07642 hccl2 -0.12794 -0.00536 -0.02510 -0.07208 -0.06622 hccl3 -0.00324 -0.00021 0.07726 0.01563 -0.02520 CO -0.00069 0.00037 -0.00036 -0.00014 0.00145 hoxc ccl ch1 ch2 ch3 hoxc 0.01712 ccl -0.00684 0.23552 ch1 0.00138 -0.00062 0.35957 ch2 0.00116 -0.00062 0.00048 0.35955 ch3 -0.00084 0.00331 -0.00027 -0.00021 0.35630 ho -0.00112 0.00184 -0.00044 -0.00044 -0.00001 hccl1 0.01073 0.05477 -0.00948 -0.00943 -0.00678 hccl2 0.00241 0.06235 -0.00821 -0.00780 -0.00573 hccl3 -0.00545 0.05671 -0.00978 -0.01072 -0.00051 CO -0.00103 0.00612 -0.00087 -0.00087 -0.00037 ho hccl1 hccl2 hccl3 CO ho 0.54661 hccl1 0.00031 0.33271 hccl2 0.00124 -0.00768 0.33940 hccl3 0.00078 -0.02092 0.01116 0.27343 CO 0.00027 -0.00165 -0.00160 -0.00160 0.02330 Eigenvalues --- 0.00537 0.00763 0.01870 0.08942 0.14154 Eigenvalues --- 0.16191 0.29372 0.34639 0.35676 0.35909 Eigenvalues --- 0.38020 0.41610 0.54663 0.583391000.00000 RFO step: Lambda=-2.99038027D-07. Quartic linear search produced a step of 0.52831. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.76060 0.00003 0.00044 -0.00094 -0.00050 1.76010 hox 1.32268 0.00004 0.00664 -0.00032 0.00632 1.32900 hcclh1 2.07310 -0.00004 -0.00011 0.00025 0.00014 2.07324 hcclh2 -2.10510 0.00000 -0.00011 0.00018 0.00007 -2.10503 ocxcl 2.81933 0.00001 -0.00133 0.00144 0.00010 2.81944 hoxc 3.59356 0.00006 -0.00015 0.00458 0.00443 3.59799 ccl 3.42113 -0.00001 -0.00010 0.00011 0.00000 3.42114 ch1 2.04815 0.00000 0.00000 -0.00002 -0.00001 2.04814 ch2 2.04806 0.00000 0.00003 -0.00001 0.00002 2.04808 ch3 2.05128 0.00000 0.00003 -0.00003 0.00001 2.05129 ho 1.82054 0.00000 0.00000 0.00001 0.00000 1.82055 hccl1 1.92247 0.00006 0.00012 -0.00002 0.00010 1.92257 hccl2 1.92181 0.00005 0.00008 0.00002 0.00009 1.92190 hccl3 1.88258 -0.00002 -0.00008 0.00002 -0.00005 1.88253 CO 5.29123 -0.00308 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006322 0.001800 NO RMS Displacement 0.001999 0.001200 NO Predicted change in Energy=-2.787048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.810387( 1) 3 3 H 1 1.083827( 2) 2 110.155( 9) 4 4 H 1 1.083795( 3) 2 110.117( 10) 3 118.788( 16) 0 5 5 H 1 1.085496( 4) 2 107.861( 11) 3 -120.609( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 100.846( 13) 2 161.542( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963391( 8) 8 76.146( 15) 1 206.150( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.810387 3 1 1.017457 0.000000 -0.373447 4 1 -0.490085 -0.891899 -0.372754 5 1 -0.526074 0.889217 -0.332927 6 -1 -1.000000 0.000000 0.000000 7 8 0.526888 -0.870674 -2.608508 8 -1 -0.455248 -0.930252 -2.787002 9 1 0.458327 -0.754474 -3.562406 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.810387 0.000000 3 H 1.083827 2.409222 0.000000 4 H 1.083795 2.408687 1.751618 0.000000 5 H 1.085496 2.379339 1.781807 1.781924 0.000000 6 X 1.000000 2.068212 2.051730 1.092906 1.061203 7 O 2.800000 4.534570 2.448312 2.456273 3.063367 8 X 2.973214 4.712601 2.976487 2.414804 3.055809 9 H 3.670154 5.444832 3.324352 3.330502 3.755037 6 7 8 9 6 X 0.000000 7 O 3.145437 0.000000 8 X 2.988228 1.000000 0.000000 9 H 3.922586 0.963391 1.211102 0.000000 Interatomic angles: Cl2-C1-H3=110.1551 Cl2-C1-H4=110.1168 H3-C1-H4=107.818 Cl2-C1-H5=107.8607 H3-C1-H5=110.4435 H4-C1-H5=110.4567 Cl2-C1-X6= 90. H3-C1-X6=159.8449 H4-C1-X6= 63.1155 H5-C1-X6= 61.0111 Cl2-C1-O7=158.6872 H3-C1-O7= 60.1554 H4-C1-O7= 60.5793 H5-C1-O7= 93.4511 X6-C1-O7=100.8463 C1-O7-X8= 90. C1-O7-H9=150.6371 X8-O7-H9= 76.1463 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 -0.092779 0.283832 0.000270 2 17 1.676988 -0.097515 -0.000118 3 1 -0.568846 -0.151745 -0.870542 4 1 -0.564418 -0.136263 0.881002 5 1 -0.200614 1.363918 -0.009143 6 8 -2.857130 -0.161552 0.000029 7 1 -3.761206 0.171265 -0.001165 ---------------------------------------------------------- Rotational constants (GHZ): 97.5541332 2.0641219 2.0466654 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 87.8922618503 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.687D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560599853 A.U. after 9 cycles Convg = 0.6706D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10832293D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36441111 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 = 0.2237436755D-01 E2= -0.7381526188D-01 alpha-beta T2 = 0.1298169910D+00 E2= -0.4712017623D+00 beta-beta T2 = 0.2237436755D-01 E2= -0.7381526188D-01 ANorm= 0.1083773835D+01 E2 = -0.6188322861D+00 EUMP2 = -0.57517943213925D+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= 4.87D-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 0.000567224 -0.000933548 -0.002840323 2 17 -0.000001497 0.000008460 -0.000008449 3 1 -0.000005812 -0.000019406 -0.000021847 4 1 0.000015292 -0.000007434 -0.000011110 5 1 -0.000001559 -0.000000524 0.000010715 6 8 -0.000574254 0.000930502 0.002867839 7 1 0.000000606 0.000021949 0.000003176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002867839 RMS 0.000943218 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000008( 1) 3 H 1 0.000002( 2) 2 0.000046( 9) 4 H 1 0.000003( 3) 2 0.000022( 10) 3 -0.000033( 16) 0 5 H 1 -0.000003( 4) 2 -0.000021( 11) 3 -0.000003( 17) 0 X 1 0.000000( 5) 2 0.000032( 12) 3 -0.000002( 18) 0 6 O 1 -0.003079( 6) 6 0.000030( 13) 2 0.000011( 19) 0 X 7 0.000000( 7) 1 0.000000( 14) 6 0.000011( 20) 0 7 H 7 -0.000001( 8) 8 0.000004( 15) 1 0.000039( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003078782 RMS 0.000672126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 6 7 8 9 11 12 13 10 14 15 16 17 18 19 20 21 Trust test= 1.27D+00 RLast= 7.74D-03 DXMaxT set to 1.06D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26201 hox 0.01137 0.00700 hcclh1 0.04255 0.00208 0.25273 hcclh2 0.04571 0.00489 -0.12005 0.26401 ocxcl 0.14709 0.00893 -0.00032 0.02796 0.10171 hoxc 0.00902 -0.00180 -0.00557 -0.00071 0.00160 ccl -0.00073 0.00275 0.00190 0.00644 -0.00214 ch1 -0.00172 0.00015 0.00150 -0.00011 0.00021 ch2 -0.00169 -0.00154 0.00181 0.00030 -0.00038 ch3 -0.00348 0.00013 0.00039 -0.00175 0.00464 ho -0.00090 0.00050 0.00057 0.00021 0.00053 hccl1 0.10859 0.00305 -0.04876 0.06394 0.07548 hccl2 -0.12721 -0.00719 -0.02529 -0.07221 -0.06743 hccl3 -0.00424 0.00153 0.07750 0.01555 -0.02482 CO -0.00066 0.00044 -0.00037 -0.00014 0.00140 hoxc ccl ch1 ch2 ch3 hoxc 0.01016 ccl -0.00594 0.23553 ch1 0.00122 -0.00062 0.35958 ch2 0.00082 -0.00062 0.00048 0.35955 ch3 -0.00069 0.00330 -0.00027 -0.00020 0.35630 ho -0.00110 0.00184 -0.00044 -0.00044 -0.00001 hccl1 0.00559 0.05485 -0.00950 -0.00948 -0.00680 hccl2 -0.00116 0.06238 -0.00821 -0.00781 -0.00573 hccl3 -0.00344 0.05666 -0.00976 -0.01070 -0.00049 CO -0.00088 0.00611 -0.00087 -0.00087 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.54661 hccl1 0.00030 0.33215 hccl2 0.00124 -0.00793 0.33924 hccl3 0.00079 -0.02146 0.01098 0.27367 CO 0.00027 -0.00163 -0.00158 -0.00156 0.02330 Eigenvalues --- 0.00531 0.00610 0.01541 0.08888 0.14148 Eigenvalues --- 0.16151 0.29368 0.34620 0.35676 0.35909 Eigenvalues --- 0.38001 0.41582 0.54663 0.583371000.00000 RFO step: Lambda=-8.60380319D-08. Quartic linear search produced a step of 0.57931. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.76010 0.00003 -0.00029 0.00017 -0.00012 1.75998 hox 1.32900 0.00000 0.00366 -0.00187 0.00179 1.33079 hcclh1 2.07324 -0.00003 0.00008 -0.00010 -0.00002 2.07323 hcclh2 -2.10503 0.00000 0.00004 -0.00006 -0.00002 -2.10505 ocxcl 2.81944 0.00001 0.00006 0.00001 0.00007 2.81951 hoxc 3.59799 0.00004 0.00257 0.00190 0.00447 3.60246 ccl 3.42114 -0.00001 0.00000 0.00001 0.00002 3.42115 ch1 2.04814 0.00000 -0.00001 0.00000 -0.00001 2.04813 ch2 2.04808 0.00000 0.00001 0.00000 0.00001 2.04809 ch3 2.05129 0.00000 0.00000 -0.00001 0.00000 2.05129 ho 1.82055 0.00000 0.00000 0.00000 0.00001 1.82055 hccl1 1.92257 0.00005 0.00006 0.00003 0.00009 1.92266 hccl2 1.92190 0.00002 0.00005 0.00003 0.00009 1.92199 hccl3 1.88253 -0.00002 -0.00003 0.00000 -0.00003 1.88249 CO 5.29123 -0.00308 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004470 0.001800 NO RMS Displacement 0.001244 0.001200 NO Predicted change in Energy=-9.868793D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.810396( 1) 3 3 H 1 1.083824( 2) 2 110.160( 9) 4 4 H 1 1.083801( 3) 2 110.122( 10) 3 118.787( 16) 0 5 5 H 1 1.085495( 4) 2 107.859( 11) 3 -120.610( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 100.839( 13) 2 161.546( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963394( 8) 8 76.249( 15) 1 206.406( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.810396 3 1 1.017420 0.000000 -0.373539 4 1 -0.490055 -0.891883 -0.372846 5 1 -0.526098 0.889214 -0.332893 6 -1 -1.000000 0.000000 0.000000 7 8 0.526554 -0.870505 -2.608632 8 -1 -0.455605 -0.930033 -2.787017 9 1 0.459253 -0.749944 -3.562081 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.810396 0.000000 3 H 1.083824 2.409297 0.000000 4 H 1.083801 2.408766 1.751552 0.000000 5 H 1.085495 2.379321 1.781797 1.781910 0.000000 6 X 1.000000 2.068220 2.051710 1.092938 1.061180 7 O 2.800000 4.534628 2.448340 2.456153 3.063279 8 X 2.973214 4.712615 2.976514 2.414718 3.055708 9 H 3.669025 5.443972 3.322765 3.330548 3.753053 6 7 8 9 6 X 0.000000 7 O 3.145331 0.000000 8 X 2.988108 1.000000 0.000000 9 H 3.921767 0.963394 1.212485 0.000000 Interatomic angles: Cl2-C1-H3=110.1604 Cl2-C1-H4=110.1218 H3-C1-H4=107.812 Cl2-C1-H5=107.8589 H3-C1-H5=110.4428 H4-C1-H5=110.4551 Cl2-C1-X6= 90. H3-C1-X6=159.8396 H4-C1-X6= 63.1174 H5-C1-X6= 61.0097 Cl2-C1-O7=158.6942 H3-C1-O7= 60.1569 H4-C1-O7= 60.5729 H5-C1-O7= 93.446 X6-C1-O7=100.8393 C1-O7-X8= 90. C1-O7-H9=150.4578 X8-O7-H9= 76.2488 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 -0.092841 0.283647 0.000499 2 17 1.676995 -0.097423 -0.000232 3 1 -0.568975 -0.151414 -0.870530 4 1 -0.564453 -0.137065 0.880957 5 1 -0.200811 1.363724 -0.008201 6 8 -2.857175 -0.161836 0.000332 7 1 -3.760218 0.173760 -0.003930 ---------------------------------------------------------- Rotational constants (GHZ): 97.5575861 2.0641390 2.0466821 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 87.8924811841 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.684D-04 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.560595814 A.U. after 9 cycles Convg = 0.5700D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10827554D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36441111 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 = 0.2237495466D-01 E2= -0.7381620383D-01 alpha-beta T2 = 0.1298185402D+00 E2= -0.4712040277D+00 beta-beta T2 = 0.2237495466D-01 E2= -0.7381620383D-01 ANorm= 0.1083775092D+01 E2 = -0.6188364353D+00 EUMP2 = -0.57517943224909D+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= 6.48D-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 0.000572322 -0.000935603 -0.002854396 2 17 -0.000001827 0.000003510 -0.000006859 3 1 -0.000002394 -0.000016864 -0.000012933 4 1 0.000005766 -0.000007664 0.000001266 5 1 -0.000001652 -0.000001258 0.000008442 6 8 -0.000570833 0.000953475 0.002863312 7 1 -0.000001383 0.000004404 0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863312 RMS 0.000945786 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000007( 1) 3 H 1 0.000002( 2) 2 0.000027( 9) 4 H 1 0.000003( 3) 2 -0.000005( 10) 3 -0.000017( 16) 0 5 H 1 -0.000003( 4) 2 -0.000016( 11) 3 -0.000004( 17) 0 X 1 0.000000( 5) 2 0.000027( 12) 3 -0.000012( 18) 0 6 O 1 -0.003074( 6) 6 0.000029( 13) 2 0.000018( 19) 0 X 7 0.000000( 7) 1 -0.000003( 14) 6 0.000001( 20) 0 7 H 7 -0.000001( 8) 8 -0.000002( 15) 1 0.000008( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003074113 RMS 0.000670950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 7 8 9 11 12 13 10 14 15 16 17 18 19 20 21 22 Trust test= 1.11D+00 RLast= 4.82D-03 DXMaxT set to 1.06D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.26152 hox 0.00971 0.00691 hcclh1 0.04284 0.00289 0.25250 hcclh2 0.04601 0.00512 -0.12019 0.26392 ocxcl 0.14747 0.00739 -0.00017 0.02796 0.10214 hoxc 0.00430 -0.00124 -0.00244 -0.00032 -0.00057 ccl -0.00067 0.00318 0.00186 0.00642 -0.00220 ch1 -0.00174 -0.00003 0.00150 -0.00013 0.00017 ch2 -0.00175 -0.00177 0.00184 0.00031 -0.00040 ch3 -0.00354 0.00035 0.00037 -0.00180 0.00458 ho -0.00092 0.00054 0.00057 0.00020 0.00051 hccl1 0.10796 0.00207 -0.04830 0.06413 0.07573 hccl2 -0.12752 -0.00585 -0.02519 -0.07228 -0.06754 hccl3 -0.00482 0.00254 0.07765 0.01545 -0.02510 CO -0.00060 0.00018 -0.00040 -0.00015 0.00133 hoxc ccl ch1 ch2 ch3 hoxc 0.00760 ccl -0.00495 0.23553 ch1 0.00093 -0.00062 0.35958 ch2 0.00040 -0.00062 0.00048 0.35955 ch3 -0.00030 0.00330 -0.00026 -0.00020 0.35630 ho -0.00103 0.00184 -0.00044 -0.00044 -0.00001 hccl1 0.00046 0.05493 -0.00956 -0.00957 -0.00686 hccl2 -0.00192 0.06241 -0.00823 -0.00783 -0.00576 hccl3 -0.00085 0.05666 -0.00973 -0.01068 -0.00043 CO -0.00092 0.00611 -0.00086 -0.00086 -0.00036 ho hccl1 hccl2 hccl3 CO ho 0.54661 hccl1 0.00027 0.33131 hccl2 0.00123 -0.00835 0.33899 hccl3 0.00080 -0.02199 0.01085 0.27406 CO 0.00027 -0.00162 -0.00156 -0.00150 0.02330 Eigenvalues --- 0.00548 0.00579 0.01334 0.08840 0.14142 Eigenvalues --- 0.16114 0.29380 0.34597 0.35676 0.35909 Eigenvalues --- 0.37986 0.41553 0.54663 0.583311000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.22310. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.75998 0.00003 -0.00003 0.00009 0.00007 1.76005 hox 1.33079 0.00000 0.00040 -0.00061 -0.00021 1.33058 hcclh1 2.07323 -0.00002 0.00000 -0.00010 -0.00010 2.07312 hcclh2 -2.10505 0.00000 0.00000 -0.00008 -0.00009 -2.10514 ocxcl 2.81951 0.00002 0.00002 0.00010 0.00011 2.81962 hoxc 3.60246 0.00001 0.00100 -0.00002 0.00098 3.60344 ccl 3.42115 -0.00001 0.00000 -0.00002 -0.00001 3.42114 ch1 2.04813 0.00000 0.00000 0.00001 0.00001 2.04814 ch2 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 ch3 2.05129 0.00000 0.00000 -0.00001 -0.00001 2.05128 ho 1.82055 0.00000 0.00000 0.00000 0.00000 1.82055 hccl1 1.92266 0.00003 0.00002 0.00002 0.00004 1.92270 hccl2 1.92199 -0.00001 0.00002 -0.00001 0.00001 1.92200 hccl3 1.88249 -0.00002 -0.00001 0.00000 -0.00001 1.88249 CO 5.29123 -0.00307 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000980 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-8.336994D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ocx 100.8393 -DE/DX = 0. ! ! hox 76.2488 -DE/DX = 0. ! ! hcclh1 118.7871 -DE/DX = 0. ! ! hcclh2 -120.6104 -DE/DX = 0. ! ! ocxcl 161.546 -DE/DX = 0. ! ! hoxc 206.406 -DE/DX = 0. ! ! ccl 1.8104 -DE/DX = 0. ! ! ch1 1.0838 -DE/DX = 0. ! ! ch2 1.0838 -DE/DX = 0. ! ! ch3 1.0855 -DE/DX = 0. ! ! ho 0.9634 -DE/DX = 0. ! ! hccl1 110.1604 -DE/DX = 0. ! ! hccl2 110.1218 -DE/DX = 0. ! ! hccl3 107.8589 -DE/DX = 0. ! ! CO 2.8 -DE/DX = -0.0031 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.810396( 1) 3 3 H 1 1.083824( 2) 2 110.160( 9) 4 4 H 1 1.083801( 3) 2 110.122( 10) 3 118.787( 16) 0 5 5 H 1 1.085495( 4) 2 107.859( 11) 3 -120.610( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.800000( 6) 6 100.839( 13) 2 161.546( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963394( 8) 8 76.249( 15) 1 206.406( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.810396 3 1 1.017420 0.000000 -0.373539 4 1 -0.490055 -0.891883 -0.372846 5 1 -0.526098 0.889214 -0.332893 6 -1 -1.000000 0.000000 0.000000 7 8 0.526554 -0.870505 -2.608632 8 -1 -0.455605 -0.930033 -2.787017 9 1 0.459253 -0.749944 -3.562081 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.810396 0.000000 3 H 1.083824 2.409297 0.000000 4 H 1.083801 2.408766 1.751552 0.000000 5 H 1.085495 2.379321 1.781797 1.781910 0.000000 6 X 1.000000 2.068220 2.051710 1.092938 1.061180 7 O 2.800000 4.534628 2.448340 2.456153 3.063279 8 X 2.973214 4.712615 2.976514 2.414718 3.055708 9 H 3.669025 5.443972 3.322765 3.330548 3.753053 6 7 8 9 6 X 0.000000 7 O 3.145331 0.000000 8 X 2.988108 1.000000 0.000000 9 H 3.921767 0.963394 1.212485 0.000000 Interatomic angles: Cl2-C1-H3=110.1604 Cl2-C1-H4=110.1218 H3-C1-H4=107.812 Cl2-C1-H5=107.8589 H3-C1-H5=110.4428 H4-C1-H5=110.4551 Cl2-C1-X6= 90. H3-C1-X6=159.8396 H4-C1-X6= 63.1174 H5-C1-X6= 61.0097 Cl2-C1-O7=158.6942 H3-C1-O7= 60.1569 H4-C1-O7= 60.5729 H5-C1-O7= 93.446 X6-C1-O7=100.8393 C1-O7-X8= 90. C1-O7-H9=150.4578 X8-O7-H9= 76.2488 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 -0.092841 0.283647 0.000499 2 17 1.676995 -0.097423 -0.000232 3 1 -0.568975 -0.151414 -0.870530 4 1 -0.564453 -0.137065 0.880957 5 1 -0.200811 1.363724 -0.008201 6 8 -2.857175 -0.161836 0.000332 7 1 -3.760218 0.173760 -0.003930 ---------------------------------------------------------- Rotational constants (GHZ): 97.5575861 2.0641390 2.0466821 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 87.8924811841 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.67817 -20.20755 -11.11902 -10.40490 -7.87309 Alpha occ. eigenvalues -- -7.87069 -7.87068 -0.97288 -0.92995 -0.74840 Alpha occ. eigenvalues -- -0.44878 -0.43946 -0.38986 -0.29541 -0.29097 Alpha occ. eigenvalues -- -0.27501 -0.13577 -0.13571 Alpha virt. eigenvalues -- 0.18890 0.22315 0.23523 0.24517 0.27291 Alpha virt. eigenvalues -- 0.27905 0.29495 0.37358 0.39261 0.41519 Alpha virt. eigenvalues -- 0.43983 0.44523 0.47844 0.49356 0.49953 Alpha virt. eigenvalues -- 0.56603 0.62245 0.68759 0.69524 0.71304 Alpha virt. eigenvalues -- 0.74526 0.74817 0.89051 0.96268 0.97052 Alpha virt. eigenvalues -- 0.99057 1.00415 1.19533 1.22674 1.25146 Alpha virt. eigenvalues -- 1.30278 1.30465 1.30884 1.48864 1.55256 Alpha virt. eigenvalues -- 1.55373 1.59125 1.59769 1.67093 1.87078 Alpha virt. eigenvalues -- 1.91747 1.92522 1.95918 1.96982 2.01666 Alpha virt. eigenvalues -- 2.15306 2.16413 2.22537 2.45851 2.59645 Alpha virt. eigenvalues -- 2.61769 2.66277 2.82494 2.83309 2.91016 Alpha virt. eigenvalues -- 2.94169 2.96210 2.97568 3.02966 3.04618 Alpha virt. eigenvalues -- 3.08290 3.34417 3.55902 3.57078 3.77367 Alpha virt. eigenvalues -- 3.86665 3.87252 4.27915 4.31060 4.60777 Alpha virt. eigenvalues -- 5.86402 5.87983 6.40380 10.57356 25.19856 Alpha virt. eigenvalues -- 26.85693 26.86088 27.34317 51.89481 219.42914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.310911 0.019379 0.407240 0.407339 0.400386 -0.013675 2 Cl 0.019379 17.199557 -0.039643 -0.039970 -0.059877 0.007180 3 H 0.407240 -0.039643 0.469816 -0.008221 -0.021547 -0.026400 4 H 0.407339 -0.039970 -0.008221 0.471071 -0.021611 -0.026090 5 H 0.400386 -0.059877 -0.021547 -0.021611 0.571067 -0.003733 6 O -0.013675 0.007180 -0.026400 -0.026090 -0.003733 8.975017 7 H 0.003259 0.001120 -0.000428 -0.000439 0.000567 0.192965 7 1 C 0.003259 2 Cl 0.001120 3 H -0.000428 4 H -0.000439 5 H 0.000567 6 O 0.192965 7 H 0.646959 Total atomic charges: 1 1 C -0.534839 2 Cl -0.087746 3 H 0.219183 4 H 0.217921 5 H 0.134749 6 O -1.105265 7 H 0.155997 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037014 2 Cl -0.087746 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 O -0.949268 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 564.9485 Charge= -1.0000 electrons Dipole moment (Debye): X= 8.3007 Y= 1.6305 Z= -0.0067 Tot= 8.4593 Quadrupole moment (Debye-Ang): XX= -64.1242 YY= -30.1579 ZZ= -30.0832 XY= -3.9742 XZ= 0.0327 YZ= -0.0015 Octapole moment (Debye-Ang**2): XXX= 72.6193 YYY= 2.5386 ZZZ= 0.0191 XYY= 5.5883 XXY= 13.1836 XXZ= -0.1281 XZZ= 4.6821 YZZ= -0.1767 YYZ= -0.0205 XYZ= -0.0001 Hexadecapole moment (Debye-Ang**3): XXXX= -837.0236 YYYY= -48.2780 ZZZZ= -42.8876 XXXY= -51.2479 XXXZ= 0.4818 YYYX= -4.3298 YYYZ= -0.0217 ZZZX= 0.0135 ZZZY= 0.0045 XXYY= -136.8493 XXZZ= -135.3996 YYZZ= -15.9319 XXYZ= -0.0123 YYXZ= 0.0138 ZZXY= -1.0664 N-N= 8.789248118408D+01 E-N=-1.549236808241D+03 KE= 5.745032547705D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\28-Feb-1 998\1\\# MP2(FULL)/6-311+G** OPT=(Z-MATRIX) OPTCYC=100\\MP2(full)/6-31 1+G**, SN2(MeCl by hydroxide)\\-1,1\C\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\\ocx=1 00.83929092\hox=76.24883817\hcclh1=118.78707581\hcclh2=-120.61041903\o cxcl=161.54604808\hoxc=206.40601252\ccl=1.81039588\ch1=1.08382384\ch2= 1.08380053\ch3=1.08549512\ho=0.96339431\hccl1=110.16038084\hccl2=110.1 2181273\hccl3=107.85891257\CO=2.8\\Version=SGI-G94RevC.3\HF=-574.56059 58\MP2=-575.1794322\RMSD=5.700e-09\RMSF=9.458e-04\Dipole=-0.6700981,1. 1132546,3.1906743\PG=C01 [X(C1H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 2 hours 36 minutes 41.5 seconds. File lengths (MBytes): RWF= 291 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94