Entering Gaussian System, Link 0=g94 Input=path1_min.com Output=path1_min.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-24561.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 24563. 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 4-Mar-1998 *************************************** %chk=/itchy-tmp/path1_min %mem=16000000 %rwf=/itchy-tmp/path1_min %d2e=/itchy-tmp/path1_min %int=/itchy-tmp/path1_min 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 100.83929 hox 76.24884 hcclh1 118.78708 hcclh2 -120.61042 ocxcl 161.54605 hoxc 206.40601 ccl 1.8104 ch1 1.08382 ch2 1.0838 ch3 1.0855 ho 0.96339 hccl1 110.16038 hccl2 110.12181 hccl3 107.85891 CO 2.8 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ocx 100.8393 estimate D2E/DX2 ! ! hox 76.2488 estimate D2E/DX2 ! ! hcclh1 118.7871 estimate D2E/DX2 ! ! hcclh2 -120.6104 estimate D2E/DX2 ! ! ocxcl 161.546 estimate D2E/DX2 ! ! hoxc 206.406 estimate D2E/DX2 ! ! ccl 1.8104 estimate D2E/DX2 ! ! ch1 1.0838 estimate D2E/DX2 ! ! ch2 1.0838 estimate D2E/DX2 ! ! ch3 1.0855 estimate D2E/DX2 ! ! ho 0.9634 estimate D2E/DX2 ! ! hccl1 110.1604 estimate D2E/DX2 ! ! hccl2 110.1218 estimate D2E/DX2 ! ! hccl3 107.8589 estimate D2E/DX2 ! ! CO 2.8 estimate D2E/DX2 ! ------------------------------------------------------------------------ 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 1.810396( 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): 97.5575862 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 87.8924811152 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.684D-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) = -574.560595814 A.U. after 14 cycles Convg = 0.5763D-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 0.10827552D+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 = 0.2237495471D-01 E2= -0.7381620385D-01 alpha-beta T2 = 0.1298185407D+00 E2= -0.4712040282D+00 beta-beta T2 = 0.2237495471D-01 E2= -0.7381620385D-01 ANorm= 0.1083775092D+01 E2 = -0.6188364359D+00 EUMP2 = -0.57517943224964D+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= 4.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572326 -0.000935607 -0.002854387 2 17 -0.000001828 0.000003508 -0.000006866 3 1 -0.000002397 -0.000016864 -0.000012933 4 1 0.000005768 -0.000007661 0.000001266 5 1 -0.000001654 -0.000001255 0.000008441 6 8 -0.000570836 0.000953478 0.002863305 7 1 -0.000001380 0.000004400 0.000001174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863305 RMS 0.000945784 ------------------------------------------------------------------------ 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 0.003074112 RMS 0.000670950 ********************************************************************** 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= 8.789248111519D+01 E-N=-1.549236807789D+03 KE= 5.745032546235D+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 0.38460 hox 0.00765 0.06062 hcclh1 0.01627 -0.00423 0.26872 hcclh2 0.03816 -0.00401 -0.10931 0.26149 ocxcl -0.08048 0.00738 0.07229 0.02101 0.46812 hoxc 0.00356 -0.04621 -0.00197 -0.00187 0.00343 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 0.13980 0.00174 -0.06030 0.06347 0.03393 hccl2 -0.10360 -0.00174 -0.03564 -0.06346 -0.09817 hccl3 -0.07746 0.00001 0.06625 0.00049 0.13777 CO 0.00000 0.00000 0.00000 0.00000 0.00000 hoxc ccl ch1 ch2 ch3 hoxc 0.12947 ccl 0.00000 0.25315 ch1 0.00000 0.00000 0.35536 ch2 0.00000 0.00000 0.00000 0.35539 ch3 0.00000 0.00000 0.00000 0.00000 0.35338 ho 0.00000 0.00000 0.00000 0.00000 0.00000 hccl1 0.00081 0.00000 0.00000 0.00000 0.00000 hccl2 -0.00081 0.00000 0.00000 0.00000 0.00000 hccl3 0.00001 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 0.54750 hccl1 0.00000 0.38715 hccl2 0.00000 0.04416 0.38680 hccl3 0.00000 0.04091 0.04084 0.40382 CO 0.00000 0.00000 0.00000 0.00000 0.02330 Eigenvalues --- 0.02330 0.03596 0.11388 0.13705 0.15267 Eigenvalues --- 0.25315 0.25516 0.35338 0.35536 0.35539 Eigenvalues --- 0.36198 0.47757 0.54750 0.56479 0.65172 RFO step: Lambda=-3.98760309D-04. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.75998 0.00003 0.00000 0.00009 0.00009 1.76007 hox 1.33079 0.00000 0.00000 -0.00003 -0.00003 1.33076 hcclh1 2.07323 -0.00002 0.00000 -0.00011 -0.00011 2.07312 hcclh2 -2.10505 0.00000 0.00000 -0.00009 -0.00009 -2.10513 ocxcl 2.81951 0.00002 0.00000 0.00009 0.00009 2.81960 hoxc 3.60246 0.00001 0.00000 0.00004 0.00004 3.60251 ccl 3.42115 -0.00001 0.00000 -0.00003 -0.00003 3.42113 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 0.00000 0.00003 0.00003 1.92269 hccl2 1.92199 -0.00001 0.00000 0.00001 0.00001 1.92200 hccl3 1.88249 -0.00002 0.00000 -0.00004 -0.00004 1.88246 CO 5.29123 -0.00307 0.00000 -0.12971 -0.12971 5.16152 Item Value Threshold Converged? Maximum Force 0.003074 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.129712 0.001800 NO RMS Displacement 0.033492 0.001200 NO Predicted change in Energy=-1.960245D-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 1.810382( 1) 3 3 H 1 1.083827( 2) 2 110.162( 9) 4 4 H 1 1.083805( 3) 2 110.122( 10) 3 118.781( 16) 0 5 5 H 1 1.085491( 4) 2 107.857( 11) 3 -120.615( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.731359( 6) 6 100.845( 13) 2 161.551( 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 76.247( 15) 1 206.408( 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 1.810382 3 1 1.017412 0.000000 -0.373568 4 1 -0.489958 -0.891938 -0.372858 5 1 -0.526179 0.889177 -0.332853 6 -1 -1.000000 0.000000 0.000000 7 8 0.513893 -0.848930 -2.544711 8 -1 -0.468249 -0.908471 -2.723187 9 1 0.446635 -0.728252 -3.498147 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.810382 0.000000 3 H 1.083827 2.409308 0.000000 4 H 1.083805 2.408764 1.751490 0.000000 5 H 1.085491 2.379276 1.781844 1.781932 0.000000 6 X 1.000000 2.068207 2.051708 1.093032 1.061100 7 O 2.731359 4.466722 2.384969 2.393013 2.999180 8 X 2.908663 4.647345 2.924588 2.350488 2.991419 9 H 3.600954 5.376831 3.258701 3.266716 3.685313 6 7 8 9 6 X 0.000000 7 O 3.080277 0.000000 8 X 2.919559 1.000000 0.000000 9 H 3.854885 0.963394 1.212458 0.000000 Interatomic angles: Cl2-C1-H3=110.162 Cl2-C1-H4=110.1224 H3-C1-H4=107.8058 Cl2-C1-H5=107.8567 H3-C1-H5=110.4472 H4-C1-H5=110.457 Cl2-C1-X6= 90. H3-C1-X6=159.838 H4-C1-X6= 63.1233 H5-C1-X6= 61.0047 Cl2-C1-O7=158.6958 H3-C1-O7= 60.1495 H4-C1-O7= 60.5774 H5-C1-O7= 93.4464 X6-C1-O7=100.8446 C1-O7-X8= 90. C1-O7-H9=150.4548 X8-O7-H9= 76.2469 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 -0.111096 0.280487 0.000507 2 17 1.659857 -0.095287 -0.000237 3 1 -0.586018 -0.156254 -0.870348 4 1 -0.581416 -0.141455 0.881074 5 1 -0.222255 1.360234 -0.008427 6 8 -2.806365 -0.162059 0.000342 7 1 -3.710380 0.170908 -0.004055 ---------------------------------------------------------- Rotational constants (GHZ): 98.3544057 2.1238390 2.1057284 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.5287990470 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.543D-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) = -574.560625161 A.U. after 11 cycles Convg = 0.3746D-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 0.10191698D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37085965 words. Actual scratch disk usage= 36624875 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 = 0.2240584299D-01 E2= -0.7390796509D-01 alpha-beta T2 = 0.1298034725D+00 E2= -0.4712989767D+00 beta-beta T2 = 0.2240584299D-01 E2= -0.7390796509D-01 ANorm= 0.1083796641D+01 E2 = -0.6191149069D+00 EUMP2 = -0.57517974006777D+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= 2.86D-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 0.000523641 -0.000860783 -0.002956211 2 17 -0.000066150 0.000107430 0.001034840 3 1 -0.000242229 -0.000052592 0.000190319 4 1 0.000154337 0.000181629 0.000204510 5 1 -0.000004727 0.000009575 0.000092252 6 8 -0.000418885 0.000704456 0.001579917 7 1 0.000054012 -0.000089715 -0.000145627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956211 RMS 0.000823642 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.001035( 1) 3 H 1 -0.000293( 2) 2 -0.000195( 9) 4 H 1 -0.000290( 3) 2 -0.000229( 10) 3 -0.000092( 16) 0 5 H 1 -0.000018( 4) 2 -0.000187( 11) 3 0.000002( 17) 0 X 1 0.000000( 5) 2 -0.000246( 12) 3 -0.000011( 18) 0 6 O 1 -0.001596( 6) 6 -0.000230( 13) 2 0.000460( 19) 0 X 7 0.000000( 7) 1 0.000110( 14) 6 0.000000( 20) 0 7 H 7 0.000129( 8) 8 0.000098( 15) 1 -0.000198( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001595993 RMS 0.000453814 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= 1.57D+00 RLast= 1.30D-01 DXMaxT set to 3.89D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.38460 hox 0.00765 0.06062 hcclh1 0.01627 -0.00423 0.26872 hcclh2 0.03816 -0.00401 -0.10931 0.26149 ocxcl -0.08048 0.00738 0.07229 0.02101 0.46812 hoxc 0.00356 -0.04621 -0.00197 -0.00187 0.00343 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 0.13980 0.00174 -0.06030 0.06347 0.03393 hccl2 -0.10360 -0.00174 -0.03564 -0.06346 -0.09817 hccl3 -0.07746 0.00001 0.06625 0.00049 0.13777 CO -0.00088 0.00038 -0.00036 0.00000 0.00178 hoxc ccl ch1 ch2 ch3 hoxc 0.12947 ccl 0.00000 0.25315 ch1 0.00000 0.00000 0.35536 ch2 0.00000 0.00000 0.00000 0.35539 ch3 0.00000 0.00000 0.00000 0.00000 0.35338 ho 0.00000 0.00000 0.00000 0.00000 0.00000 hccl1 0.00081 0.00000 0.00000 0.00000 0.00000 hccl2 -0.00081 0.00000 0.00000 0.00000 0.00000 hccl3 0.00001 0.00000 0.00000 0.00000 0.00000 CO -0.00076 0.00399 -0.00113 -0.00112 -0.00007 ho hccl1 hccl2 hccl3 CO ho 0.54750 hccl1 0.00000 0.38715 hccl2 0.00000 0.04416 0.38680 hccl3 0.00000 0.04091 0.04084 0.40382 CO 0.00050 -0.00075 -0.00088 -0.00072 0.01140 Eigenvalues --- 0.01130 0.03596 0.11388 0.13705 0.15268 Eigenvalues --- 0.25321 0.25517 0.35338 0.35537 0.35539 Eigenvalues --- 0.36198 0.47758 0.54750 0.56479 0.65172 RFO step: Lambda=-2.05878306D-05. Quartic linear search produced a step of 0.82916. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.76007 -0.00023 0.00008 -0.00076 -0.00068 1.75939 hox 1.33076 0.00010 -0.00003 0.00065 0.00062 1.33138 hcclh1 2.07312 -0.00009 -0.00009 -0.00130 -0.00139 2.07172 hcclh2 -2.10513 0.00000 -0.00007 -0.00057 -0.00065 -2.10578 ocxcl 2.81960 0.00046 0.00007 0.00219 0.00226 2.82186 hoxc 3.60251 -0.00020 0.00004 -0.00271 -0.00268 3.59983 ccl 3.42113 0.00103 -0.00002 0.00756 0.00754 3.42866 ch1 2.04814 -0.00029 0.00001 -0.00153 -0.00152 2.04662 ch2 2.04810 -0.00029 0.00001 -0.00151 -0.00150 2.04659 ch3 2.05128 -0.00002 -0.00001 -0.00009 -0.00009 2.05119 ho 1.82055 0.00013 0.00000 0.00044 0.00043 1.82099 hccl1 1.92269 -0.00019 0.00002 -0.00079 -0.00076 1.92193 hccl2 1.92200 -0.00023 0.00001 -0.00071 -0.00070 1.92129 hccl3 1.88246 -0.00019 -0.00003 -0.00135 -0.00138 1.88108 CO 5.16152 -0.00160 -0.10755 -0.00382 -0.11137 5.05015 Item Value Threshold Converged? Maximum Force 0.001596 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.111371 0.001800 NO RMS Displacement 0.028848 0.001200 NO Predicted change in Energy=-7.619917D-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 1.814370( 1) 3 3 H 1 1.083023( 2) 2 110.118( 9) 4 4 H 1 1.083010( 3) 2 110.082( 10) 3 118.701( 16) 0 5 5 H 1 1.085441( 4) 2 107.778( 11) 3 -120.652( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.672424( 6) 6 100.805( 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 0.963624( 8) 8 76.283( 15) 1 206.255( 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 1.814370 3 1 1.016942 0.000000 -0.372516 4 1 -0.488481 -0.892195 -0.371868 5 1 -0.526962 0.889189 -0.331414 6 -1 -1.000000 0.000000 0.000000 7 8 0.501009 -0.825086 -2.492002 8 -1 -0.481261 -0.884012 -2.669974 9 1 0.433947 -0.704626 -3.445712 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.814370 0.000000 3 H 1.083023 2.411771 0.000000 4 H 1.083010 2.411278 1.749945 0.000000 5 H 1.085441 2.381750 1.782129 1.782259 0.000000 6 X 1.000000 2.071700 2.051054 1.093595 1.060310 7 O 2.672424 4.413232 2.332204 2.340633 2.943401 8 X 2.853393 4.595915 2.881736 2.298133 2.935166 9 H 3.543691 5.324780 3.206387 3.214744 3.628009 6 7 8 9 6 X 0.000000 7 O 3.023883 0.000000 8 X 2.859953 1.000000 0.000000 9 H 3.798110 0.963624 1.213077 0.000000 Interatomic angles: Cl2-C1-H3=110.1183 Cl2-C1-H4=110.082 H3-C1-H4=107.7832 Cl2-C1-H5=107.7778 H3-C1-H5=110.5387 H4-C1-H5=110.5517 Cl2-C1-X6= 90. H3-C1-X6=159.8817 H4-C1-X6= 63.1896 H5-C1-X6= 60.9559 Cl2-C1-O7=158.8259 H3-C1-O7= 60.2133 H4-C1-O7= 60.6614 H5-C1-O7= 93.3951 X6-C1-O7=100.8054 C1-O7-X8= 90. C1-O7-H9=150.6045 X8-O7-H9= 76.2825 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 -0.128924 0.276399 0.000560 2 17 1.647472 -0.092865 -0.000252 3 1 -0.601203 -0.163301 -0.869241 4 1 -0.596479 -0.147612 0.880628 5 1 -0.243053 1.355781 -0.008949 6 8 -2.765226 -0.161506 0.000342 7 1 -3.670937 0.167489 -0.004241 ---------------------------------------------------------- Rotational constants (GHZ): 99.4628716 2.1721962 2.1537308 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 89.0001996649 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.489D-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) = -574.560557008 A.U. after 10 cycles Convg = 0.8966D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37160301 words. Actual scratch disk usage= 36698301 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 = 0.2243177055D-01 E2= -0.7397142244D-01 alpha-beta T2 = 0.1298079957D+00 E2= -0.4713445960D+00 beta-beta T2 = 0.2243177055D-01 E2= -0.7397142244D-01 ANorm= 0.1083822650D+01 E2 = -0.6192874409D+00 EUMP2 = -0.57517984444927D+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= 3.47D-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 0.000251600 -0.000392978 -0.001467028 2 17 -0.000112465 0.000172522 0.000609681 3 1 0.000103406 0.000064204 0.000356910 4 1 -0.000113949 -0.000062569 0.000376398 5 1 0.000009586 -0.000018917 0.000198171 6 8 -0.000242778 0.000414676 -0.000019362 7 1 0.000104599 -0.000176937 -0.000054770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467028 RMS 0.000402436 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000610( 1) 3 H 1 -0.000026( 2) 2 -0.000759( 9) 4 H 1 -0.000026( 3) 2 -0.000801( 10) 3 0.000134( 16) 0 5 H 1 -0.000081( 4) 2 -0.000374( 11) 3 -0.000003( 17) 0 X 1 0.000000( 5) 2 -0.000525( 12) 3 -0.000008( 18) 0 6 O 1 -0.000030( 6) 6 -0.000496( 13) 2 0.000904( 19) 0 X 7 0.000000( 7) 1 0.000185( 14) 6 0.000000( 20) 0 7 H 7 0.000025( 8) 8 0.000166( 15) 1 -0.000337( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000903791 RMS 0.000394609 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= 1.37D+00 RLast= 1.12D-01 DXMaxT set to 3.89D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.38457 hox 0.00767 0.06061 hcclh1 0.01624 -0.00422 0.26873 hcclh2 0.03814 -0.00401 -0.10931 0.26149 ocxcl -0.08040 0.00733 0.07234 0.02104 0.46792 hoxc 0.00349 -0.04618 -0.00198 -0.00188 0.00358 ccl 0.00020 -0.00008 0.00003 0.00003 -0.00042 ch1 -0.00004 0.00002 0.00000 0.00000 0.00008 ch2 -0.00004 0.00002 0.00000 0.00000 0.00008 ch3 0.00000 0.00000 0.00000 0.00000 0.00001 ho 0.00001 -0.00001 0.00000 0.00000 -0.00003 hccl1 0.13976 0.00176 -0.06035 0.06344 0.03403 hccl2 -0.10364 -0.00172 -0.03569 -0.06348 -0.09806 hccl3 -0.07750 0.00004 0.06623 0.00047 0.13787 CO -0.00425 0.00156 0.00014 0.00000 0.00801 hoxc ccl ch1 ch2 ch3 hoxc 0.12938 ccl 0.00023 0.25254 ch1 -0.00004 0.00010 0.35535 ch2 -0.00004 0.00010 -0.00002 0.35537 ch3 -0.00001 0.00003 -0.00001 -0.00001 0.35338 ho 0.00002 -0.00004 0.00001 0.00001 0.00000 hccl1 0.00071 0.00028 -0.00005 -0.00005 -0.00001 hccl2 -0.00092 0.00029 -0.00006 -0.00006 -0.00001 hccl3 -0.00006 0.00019 -0.00004 -0.00003 -0.00001 CO -0.00315 0.01015 -0.00207 -0.00205 -0.00056 ho hccl1 hccl2 hccl3 CO ho 0.54749 hccl1 0.00002 0.38710 hccl2 0.00002 0.04411 0.38675 hccl3 0.00001 0.04085 0.04078 0.40377 CO 0.00099 -0.00546 -0.00592 -0.00328 0.01480 Eigenvalues --- 0.01388 0.03596 0.11387 0.13705 0.15266 Eigenvalues --- 0.25297 0.25515 0.35339 0.35536 0.35539 Eigenvalues --- 0.36196 0.47761 0.54750 0.56479 0.65172 RFO step: Lambda=-7.95851588D-06. Quartic linear search produced a step of 0.06505. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.75939 -0.00050 -0.00004 -0.00108 -0.00112 1.75826 hox 1.33138 0.00017 0.00004 0.00083 0.00087 1.33225 hcclh1 2.07172 0.00013 -0.00009 -0.00017 -0.00026 2.07146 hcclh2 -2.10578 0.00000 -0.00004 -0.00012 -0.00017 -2.10595 ocxcl 2.82186 0.00090 0.00015 0.00205 0.00220 2.82405 hoxc 3.59983 -0.00034 -0.00017 -0.00240 -0.00258 3.59725 ccl 3.42866 0.00061 0.00049 0.00229 0.00278 3.43144 ch1 2.04662 -0.00003 -0.00010 -0.00002 -0.00012 2.04650 ch2 2.04659 -0.00003 -0.00010 -0.00002 -0.00012 2.04647 ch3 2.05119 -0.00008 -0.00001 -0.00024 -0.00025 2.05094 ho 1.82099 0.00002 0.00003 0.00003 0.00006 1.82105 hccl1 1.92193 -0.00076 -0.00005 -0.00150 -0.00155 1.92038 hccl2 1.92129 -0.00080 -0.00005 -0.00164 -0.00168 1.91961 hccl3 1.88108 -0.00037 -0.00009 -0.00151 -0.00160 1.87947 CO 5.05015 -0.00003 -0.00724 0.00058 -0.00667 5.04348 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.006667 0.001800 NO RMS Displacement 0.002216 0.001200 NO Predicted change in Energy=-4.351598D-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 1.815841( 1) 3 3 H 1 1.082959( 2) 2 110.030( 9) 4 4 H 1 1.082946( 3) 2 109.986( 10) 3 118.686( 16) 0 5 5 H 1 1.085311( 4) 2 107.686( 11) 3 -120.662( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.668896( 6) 6 100.741( 13) 2 161.806( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963656( 8) 8 76.332( 15) 1 206.107( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.815841 3 1 1.017457 0.000000 -0.370921 4 1 -0.488522 -0.892815 -0.370135 5 1 -0.527317 0.889452 -0.329715 6 -1 -1.000000 0.000000 0.000000 7 8 0.497401 -0.818706 -2.491048 8 -1 -0.485078 -0.876896 -2.668101 9 1 0.430396 -0.698432 -3.444818 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.815841 0.000000 3 H 1.082959 2.411876 0.000000 4 H 1.082946 2.411278 1.750740 0.000000 5 H 1.085311 2.381722 1.783017 1.783147 0.000000 6 X 1.000000 2.072988 2.051271 1.093494 1.059842 7 O 2.668896 4.412140 2.331454 2.340045 2.939253 8 X 2.850089 4.594560 2.881596 2.298024 2.930838 9 H 3.541161 5.324245 3.206446 3.214945 3.625252 6 7 8 9 6 X 0.000000 7 O 3.019571 0.000000 8 X 2.855320 1.000000 0.000000 9 H 3.794814 0.963656 1.213768 0.000000 Interatomic angles: Cl2-C1-H3=110.0297 Cl2-C1-H4=109.9857 H3-C1-H4=107.8638 Cl2-C1-H5=107.6859 H3-C1-H5=110.6358 H4-C1-H5=110.6489 Cl2-C1-X6= 90. H3-C1-X6=159.9703 H4-C1-X6= 63.1854 H5-C1-X6= 60.9307 Cl2-C1-O7=158.9652 H3-C1-O7= 60.3447 H4-C1-O7= 60.8014 H5-C1-O7= 93.3478 X6-C1-O7=100.741 C1-O7-X8= 90. C1-O7-H9=150.7554 X8-O7-H9= 76.3325 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 -0.130822 0.274586 0.000561 2 17 1.647603 -0.092136 -0.000256 3 1 -0.600929 -0.166636 -0.869567 4 1 -0.596063 -0.150834 0.881095 5 1 -0.244930 1.353839 -0.009005 6 8 -2.764007 -0.160549 0.000337 7 1 -3.670339 0.166826 -0.004225 ---------------------------------------------------------- Rotational constants (GHZ): 99.9206881 2.1730364 2.1547964 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.9966776606 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.496D-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) = -574.560603653 A.U. after 10 cycles Convg = 0.2060D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37160301 words. Actual scratch disk usage= 36698286 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 = 0.2243017989D-01 E2= -0.7396251154D-01 alpha-beta T2 = 0.1298102473D+00 E2= -0.4713230311D+00 beta-beta T2 = 0.2243017989D-01 E2= -0.7396251154D-01 ANorm= 0.1083822221D+01 E2 = -0.6192480542D+00 EUMP2 = -0.57517985170680D+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= 3.70D-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 0.000279970 -0.000457319 -0.000787371 2 17 -0.000103128 0.000166991 0.000345639 3 1 0.000040083 0.000109931 0.000251162 4 1 -0.000122099 0.000017468 0.000261711 5 1 0.000027942 -0.000049455 0.000043700 6 8 -0.000218075 0.000373608 -0.000096404 7 1 0.000095307 -0.000161224 -0.000018437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787371 RMS 0.000263938 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000346( 1) 3 H 1 -0.000048( 2) 2 -0.000511( 9) 4 H 1 -0.000049( 3) 2 -0.000534( 10) 3 0.000222( 16) 0 5 H 1 -0.000067( 4) 2 -0.000050( 11) 3 -0.000002( 17) 0 X 1 0.000000( 5) 2 -0.000512( 12) 3 -0.000008( 18) 0 6 O 1 0.000019( 6) 6 -0.000484( 13) 2 0.000883( 19) 0 X 7 0.000000( 7) 1 0.000165( 14) 6 0.000000( 20) 0 7 H 7 -0.000009( 8) 8 0.000148( 15) 1 -0.000300( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000882673 RMS 0.000319290 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= 1.67D+00 RLast= 8.58D-03 DXMaxT set to 3.89D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.37727 hox 0.01162 0.05887 hcclh1 0.01704 -0.00525 0.26952 hcclh2 0.03757 -0.00382 -0.10906 0.26149 ocxcl -0.06658 -0.00003 0.07066 0.02208 0.44180 hoxc -0.00718 -0.04186 0.00132 -0.00226 0.02334 ccl 0.01201 -0.00494 -0.00351 0.00047 -0.02234 ch1 -0.00083 0.00043 0.00010 -0.00006 0.00157 ch2 -0.00084 0.00043 0.00010 -0.00006 0.00158 ch3 -0.00131 0.00064 0.00024 -0.00008 0.00246 ho 0.00016 -0.00002 -0.00010 -0.00001 -0.00029 hccl1 0.13085 0.00632 -0.05898 0.06283 0.05082 hccl2 -0.11316 0.00311 -0.03417 -0.06412 -0.08013 hccl3 -0.08314 0.00196 0.06851 0.00039 0.14823 CO -0.02842 0.00871 0.01136 -0.00001 0.05205 hoxc ccl ch1 ch2 ch3 hoxc 0.11898 ccl 0.01199 0.23920 ch1 -0.00114 0.00134 0.35526 ch2 -0.00115 0.00135 -0.00010 0.35528 ch3 -0.00168 0.00189 -0.00014 -0.00015 0.35316 ho 0.00001 -0.00005 0.00002 0.00002 0.00002 hccl1 -0.01135 0.01370 -0.00101 -0.00102 -0.00155 hccl2 -0.01365 0.01446 -0.00108 -0.00109 -0.00165 hccl3 -0.00426 0.00504 -0.00061 -0.00061 -0.00083 CO -0.01717 0.02741 -0.00461 -0.00461 -0.00390 ho hccl1 hccl2 hccl3 CO ho 0.54750 hccl1 0.00016 0.37640 hccl2 0.00016 0.03271 0.37461 hccl3 -0.00005 0.03471 0.03434 0.40257 CO 0.00068 -0.03125 -0.03285 -0.00574 0.02256 Eigenvalues --- -0.00057 0.03592 0.11396 0.13703 0.14149 Eigenvalues --- 0.23845 0.25473 0.35277 0.35493 0.35538 Eigenvalues --- 0.35637 0.45793 0.54750 0.56474 0.64386 RFO step: Lambda=-5.65819349D-04. Quartic linear search produced a step of 2.32582. Maximum step size ( 0.389) exceeded in Quadratic search. -- Step size scaled by 0.013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.75826 -0.00048 -0.00261 0.02785 0.02524 1.78350 hox 1.33225 0.00015 0.00203 -0.02008 -0.01805 1.31420 hcclh1 2.07146 0.00022 -0.00060 -0.00199 -0.00259 2.06888 hcclh2 -2.10595 0.00000 -0.00039 0.00074 0.00035 -2.10559 ocxcl 2.82405 0.00088 0.00511 -0.05265 -0.04754 2.77651 hoxc 3.59725 -0.00030 -0.00599 0.07086 0.06487 3.66212 ccl 3.43144 0.00035 0.00647 -0.05660 -0.05013 3.38131 ch1 2.04650 -0.00005 -0.00028 0.00577 0.00549 2.05199 ch2 2.04647 -0.00005 -0.00028 0.00578 0.00550 2.05197 ch3 2.05094 -0.00007 -0.00057 0.00554 0.00497 2.05591 ho 1.82105 -0.00001 0.00014 -0.00052 -0.00038 1.82066 hccl1 1.92038 -0.00051 -0.00360 0.02714 0.02355 1.94393 hccl2 1.91961 -0.00053 -0.00391 0.02959 0.02568 1.94529 hccl3 1.87947 -0.00005 -0.00373 0.02745 0.02372 1.90320 CO 5.04348 0.00002 -0.01551 0.36984 0.35434 5.39782 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.354337 0.001800 NO RMS Displacement 0.095697 0.001200 NO Predicted change in Energy=-3.164174D-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 1.789312( 1) 3 3 H 1 1.085866( 2) 2 111.379( 9) 4 4 H 1 1.085854( 3) 2 111.457( 10) 3 118.538( 16) 0 5 5 H 1 1.087943( 4) 2 109.045( 11) 3 -120.642( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.856403( 6) 6 102.187( 13) 2 159.083( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963454( 8) 8 75.298( 15) 1 209.824( 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 1.789312 3 1 1.011148 0.000000 -0.395834 4 1 -0.482800 -0.887809 -0.397212 5 1 -0.524136 0.884800 -0.355009 6 -1 -1.000000 0.000000 0.000000 7 8 0.603003 -0.996817 -2.608023 8 -1 -0.374460 -1.072186 -2.805216 9 1 0.534676 -0.864456 -3.559892 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.789312 0.000000 3 H 1.085866 2.407754 0.000000 4 H 1.085854 2.408773 1.737840 0.000000 5 H 1.087943 2.378172 1.772465 1.773593 0.000000 6 X 1.000000 2.049789 2.049732 1.101580 1.065527 7 O 2.856403 4.549045 2.460489 2.465469 3.144359 8 X 3.026391 4.732810 2.979029 2.417481 3.139381 9 H 3.702161 5.444919 3.314450 3.322401 3.801612 6 7 8 9 6 X 0.000000 7 O 3.219479 0.000000 8 X 3.067592 1.000000 0.000000 9 H 3.971819 0.963454 1.199674 0.000000 Interatomic angles: Cl2-C1-H3=111.3788 Cl2-C1-H4=111.4572 H3-C1-H4=106.3011 Cl2-C1-H5=109.0451 H3-C1-H5=109.2485 H4-C1-H5=109.3521 Cl2-C1-X6= 90. H3-C1-X6=158.6212 H4-C1-X6= 63.6005 H5-C1-X6= 61.1991 Cl2-C1-O7=155.9295 H3-C1-O7= 58.0341 H4-C1-O7= 58.3007 H5-C1-O7= 95.0245 X6-C1-O7=102.1872 C1-O7-X8= 90. C1-O7-H9=147.0506 X8-O7-H9= 75.2982 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 -0.063028 0.320152 0.001192 2 17 1.673347 -0.111861 -0.000428 3 1 -0.573763 -0.089919 -0.864889 4 1 -0.571309 -0.080858 0.872926 5 1 -0.159250 1.403811 -0.005480 6 8 -2.875176 -0.180708 0.000710 7 1 -3.763005 0.193358 -0.008113 ---------------------------------------------------------- Rotational constants (GHZ): 88.4615717 2.0543272 2.0322781 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 87.9462832440 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.680D-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) = -574.559363299 A.U. after 12 cycles Convg = 0.3336D-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 0.10256994D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36900125 words. Actual scratch disk usage= 36441186 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 = 0.2240882335D-01 E2= -0.7395804895D-01 alpha-beta T2 = 0.1298328666D+00 E2= -0.4715535165D+00 beta-beta T2 = 0.2240882335D-01 E2= -0.7395804895D-01 ANorm= 0.1083812951D+01 E2 = -0.6194696144D+00 EUMP2 = -0.57517883291383D+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= 3.65D-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 0.000754227 -0.000755827 -0.013730332 2 17 -0.000133473 0.000057243 0.004702836 3 1 0.000291888 -0.000277308 0.001880130 4 1 -0.000005198 -0.000357611 0.001990266 5 1 -0.000096443 -0.000027732 0.002125073 6 8 -0.000957151 0.001645577 0.003079611 7 1 0.000146150 -0.000284342 -0.000047583 ------------------------------------------------------------------- Cartesian Forces: Max 0.013730332 RMS 0.003361721 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.004703( 1) 3 H 1 -0.000414( 2) 2 -0.003811( 9) 4 H 1 -0.000433( 3) 2 -0.004039( 10) 3 -0.000318( 16) 0 5 H 1 -0.000670( 4) 2 -0.004147( 11) 3 -0.000189( 17) 0 X 1 0.000000( 5) 2 -0.000273( 12) 3 -0.000024( 18) 0 6 O 1 -0.003415( 6) 6 -0.000247( 13) 2 0.000474( 19) 0 X 7 0.000000( 7) 1 0.000251( 14) 6 -0.000017( 20) 0 7 H 7 -0.000002( 8) 8 0.000210( 15) 1 -0.000532( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004702836 RMS 0.001994031 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 5 4 Trust test=-3.22D+01 RLast= 3.71D-01 DXMaxT set to 1.95D-01 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.37296 hox 0.01382 0.05805 hcclh1 0.01784 -0.00609 0.26997 hcclh2 0.03733 -0.00379 -0.10890 0.26150 ocxcl -0.05856 -0.00405 0.06908 0.02251 0.42687 hoxc -0.01289 -0.03998 0.00389 -0.00226 0.03377 ccl 0.01756 -0.00666 -0.00604 0.00050 -0.03244 ch1 -0.00112 0.00059 0.00013 -0.00008 0.00211 ch2 -0.00113 0.00060 0.00013 -0.00008 0.00213 ch3 -0.00201 0.00093 0.00045 -0.00011 0.00375 ho 0.00019 0.00000 -0.00016 -0.00001 -0.00033 hccl1 0.12601 0.00850 -0.05776 0.06260 0.05979 hccl2 -0.11833 0.00540 -0.03282 -0.06435 -0.07056 hccl3 -0.08569 0.00233 0.07022 0.00047 0.15278 CO -0.02440 0.00646 0.01146 0.00047 0.04453 hoxc ccl ch1 ch2 ch3 hoxc 0.11498 ccl 0.01528 0.23609 ch1 -0.00157 0.00172 0.35525 ch2 -0.00158 0.00173 -0.00011 0.35528 ch3 -0.00235 0.00256 -0.00019 -0.00019 0.35306 ho -0.00010 0.00005 0.00003 0.00003 0.00001 hccl1 -0.01657 0.01906 -0.00131 -0.00132 -0.00230 hccl2 -0.01910 0.02007 -0.00140 -0.00141 -0.00245 hccl3 -0.00420 0.00505 -0.00079 -0.00079 -0.00106 CO -0.01126 0.01525 -0.00386 -0.00383 -0.00234 ho hccl1 hccl2 hccl3 CO ho 0.54750 hccl1 0.00016 0.37094 hccl2 0.00016 0.02691 0.36846 hccl3 -0.00014 0.03247 0.03206 0.40370 CO 0.00056 -0.02117 -0.02212 0.00321 0.02734 Eigenvalues --- 0.01216 0.03587 0.11405 0.12794 0.13712 Eigenvalues --- 0.22782 0.25475 0.34945 0.35395 0.35538 Eigenvalues --- 0.35566 0.44610 0.54750 0.56471 0.63950 RFO step: Lambda=-1.79964478D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.195) exceeded in Quadratic search. -- Step size scaled by 0.573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.78350 -0.00025 0.00000 -0.01503 -0.01503 1.76848 hox 1.31420 0.00021 0.00000 0.01102 0.01102 1.32523 hcclh1 2.06888 -0.00032 0.00000 0.00065 0.00065 2.06953 hcclh2 -2.10559 -0.00019 0.00000 -0.00079 -0.00079 -2.10639 ocxcl 2.77651 0.00047 0.00000 0.02833 0.02833 2.80484 hoxc 3.66212 -0.00053 0.00000 -0.03677 -0.03677 3.62535 ccl 3.38131 0.00470 0.00000 0.03394 0.03394 3.41525 ch1 2.05199 -0.00041 0.00000 -0.00337 -0.00337 2.04862 ch2 2.05197 -0.00043 0.00000 -0.00339 -0.00339 2.04858 ch3 2.05591 -0.00067 0.00000 -0.00347 -0.00347 2.05244 ho 1.82066 0.00000 0.00000 0.00020 0.00020 1.82087 hccl1 1.94393 -0.00381 0.00000 -0.01638 -0.01638 1.92755 hccl2 1.94529 -0.00404 0.00000 -0.01795 -0.01795 1.92734 hccl3 1.90320 -0.00415 0.00000 -0.01653 -0.01653 1.88667 CO 5.39782 -0.00341 0.00000 -0.18249 -0.18249 5.21533 Item Value Threshold Converged? Maximum Force 0.004703 0.000450 NO RMS Force 0.002357 0.000300 NO Maximum Displacement 0.182491 0.001800 NO RMS Displacement 0.050237 0.001200 NO Predicted change in Energy=-7.579032D-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 1.807273( 1) 3 3 H 1 1.084084( 2) 2 110.440( 9) 4 4 H 1 1.084062( 3) 2 110.428( 10) 3 118.575( 16) 0 5 5 H 1 1.086107( 4) 2 108.098( 11) 3 -120.687( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.759833( 6) 6 101.326( 13) 2 160.706( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963561( 8) 8 75.930( 15) 1 207.717( 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 1.807273 3 1 1.015826 0.000000 -0.378597 4 1 -0.485910 -0.892138 -0.378378 5 1 -0.526869 0.887807 -0.337394 6 -1 -1.000000 0.000000 0.000000 7 8 0.542017 -0.894153 -2.554092 8 -1 -0.438508 -0.959046 -2.739456 9 1 0.474827 -0.767126 -3.506877 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.807273 0.000000 3 H 1.084084 2.410380 0.000000 4 H 1.084062 2.410206 1.746747 0.000000 5 H 1.086107 2.380208 1.780396 1.780888 0.000000 6 X 1.000000 2.065487 2.051071 1.096982 1.061080 7 O 2.759833 4.484953 2.399330 2.406319 3.038363 8 X 2.935418 4.667420 2.934027 2.362502 3.031266 9 H 3.621067 5.390189 3.266083 3.275080 3.713195 6 7 8 9 6 X 0.000000 7 O 3.114597 0.000000 8 X 2.956292 1.000000 0.000000 9 H 3.880951 0.963561 1.208283 0.000000 Interatomic angles: Cl2-C1-H3=110.4403 Cl2-C1-H4=110.4285 H3-C1-H4=107.3444 Cl2-C1-H5=108.0982 H3-C1-H5=110.247 H4-C1-H5=110.2942 Cl2-C1-X6= 90. H3-C1-X6=159.5597 H4-C1-X6= 63.3697 H5-C1-X6= 60.9811 Cl2-C1-O7=157.7366 H3-C1-O7= 59.5207 H4-C1-O7= 59.893 H5-C1-O7= 94.1644 X6-C1-O7=101.3262 C1-O7-X8= 90. C1-O7-H9=149.1704 X8-O7-H9= 75.9299 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 -0.100821 0.294014 0.000882 2 17 1.662881 -0.100434 -0.000373 3 1 -0.585437 -0.135445 -0.868572 4 1 -0.581394 -0.123924 0.878132 5 1 -0.204771 1.375110 -0.006524 6 8 -2.821549 -0.168935 0.000606 7 1 -3.720054 0.179031 -0.006841 ---------------------------------------------------------- Rotational constants (GHZ): 94.9040840 2.1083414 2.0887354 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.3611823414 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.633D-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) = -574.560417445 A.U. after 11 cycles Convg = 0.7156D-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 0.10328375D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37085965 words. Actual scratch disk usage= 36624917 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 = 0.2240988618D-01 E2= -0.7391533235D-01 alpha-beta T2 = 0.1298383938D+00 E2= -0.4713597162D+00 beta-beta T2 = 0.2240988618D-01 E2= -0.7391533235D-01 ANorm= 0.1083816482D+01 E2 = -0.6191903809D+00 EUMP2 = -0.57517960782587D+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= 3.08D-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 0.000638095 -0.000892330 -0.004720057 2 17 -0.000094759 0.000113977 0.001133676 3 1 0.000056677 0.000023408 0.000577889 4 1 -0.000096554 -0.000024461 0.000608264 5 1 -0.000010899 -0.000054657 0.000553495 6 8 -0.000603608 0.001049194 0.001830565 7 1 0.000111049 -0.000215131 0.000016168 ------------------------------------------------------------------- Cartesian Forces: Max 0.004720057 RMS 0.001208928 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.001134( 1) 3 H 1 -0.000149( 2) 2 -0.001150( 9) 4 H 1 -0.000149( 3) 2 -0.001216( 10) 3 0.000140( 16) 0 5 H 1 -0.000211( 4) 2 -0.001053( 11) 3 -0.000073( 17) 0 X 1 0.000000( 5) 2 -0.000288( 12) 3 -0.000023( 18) 0 6 O 1 -0.002076( 6) 6 -0.000264( 13) 2 0.000522( 19) 0 X 7 0.000000( 7) 1 0.000187( 14) 6 -0.000012( 20) 0 7 H 7 -0.000052( 8) 8 0.000160( 15) 1 -0.000389( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002076025 RMS 0.000698971 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 5 6 4 Trust test=-3.22D-01 RLast= 1.77D-01 DXMaxT set to 9.73D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.36959 hox 0.01550 0.05747 hcclh1 0.01850 -0.00679 0.27036 hcclh2 0.03716 -0.00378 -0.10876 0.26151 ocxcl -0.05229 -0.00714 0.06778 0.02281 0.41524 hoxc -0.01726 -0.03865 0.00602 -0.00220 0.04170 ccl 0.02168 -0.00778 -0.00803 0.00051 -0.03996 ch1 -0.00132 0.00072 0.00012 -0.00011 0.00251 ch2 -0.00134 0.00073 0.00012 -0.00011 0.00253 ch3 -0.00253 0.00114 0.00061 -0.00013 0.00472 ho 0.00020 0.00003 -0.00021 -0.00002 -0.00036 hccl1 0.12235 0.01006 -0.05682 0.06241 0.06658 hccl2 -0.12225 0.00704 -0.03176 -0.06455 -0.06331 hccl3 -0.08748 0.00241 0.07156 0.00053 0.15599 CO -0.01987 0.00508 0.00935 0.00066 0.03624 hoxc ccl ch1 ch2 ch3 hoxc 0.11216 ccl 0.01713 0.23396 ch1 -0.00190 0.00203 0.35525 ch2 -0.00191 0.00205 -0.00011 0.35527 ch3 -0.00278 0.00304 -0.00022 -0.00022 0.35299 ho -0.00018 0.00013 0.00003 0.00003 0.00001 hccl1 -0.02004 0.02306 -0.00154 -0.00155 -0.00287 hccl2 -0.02271 0.02422 -0.00164 -0.00166 -0.00304 hccl3 -0.00342 0.00474 -0.00094 -0.00094 -0.00121 CO -0.00892 0.00879 -0.00315 -0.00311 -0.00111 ho hccl1 hccl2 hccl3 CO ho 0.54751 hccl1 0.00016 0.36673 hccl2 0.00016 0.02244 0.36373 hccl3 -0.00022 0.03091 0.03048 0.40489 CO 0.00070 -0.01254 -0.01305 0.00769 0.02169 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 1.76848 -0.00026 0.00000 -0.01607 -0.01607 1.75241 hox 1.32523 0.00016 0.00000 0.00973 0.00973 1.33496 hcclh1 2.06953 0.00014 0.00000 0.00853 0.00853 2.07806 hcclh2 -2.10639 -0.00007 0.00000 -0.00442 -0.00442 -2.11081 ocxcl 2.80484 0.00052 0.00000 0.03173 0.03173 2.83657 hoxc 3.62535 -0.00039 0.00000 -0.02364 -0.02364 3.60171 ccl 3.41525 0.00113 0.00000 0.06894 0.06894 3.48419 ch1 2.04862 -0.00015 0.00000 -0.00904 -0.00904 2.03958 ch2 2.04858 -0.00015 0.00000 -0.00905 -0.00905 2.03953 ch3 2.05244 -0.00021 0.00000 -0.01285 -0.01285 2.03959 ho 1.82087 -0.00005 0.00000 -0.00317 -0.00317 1.81770 hccl1 1.92755 -0.00115 0.00000 -0.06992 -0.06992 1.85762 hccl2 1.92734 -0.00122 0.00000 -0.07395 -0.07395 1.85339 hccl3 1.88667 -0.00105 0.00000 -0.06406 -0.06406 1.82261 CO 5.21533 -0.00208 0.00000 -0.12624 -0.12624 5.08909 Item Value Threshold Converged? Maximum Force 0.002076 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.126242 0.001800 NO RMS Displacement 0.050000 0.001200 NO Predicted change in Energy=-2.576267D-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 1.843753( 1) 3 3 H 1 1.079299( 2) 2 106.434( 9) 4 4 H 1 1.079270( 3) 2 106.191( 10) 3 119.064( 16) 0 5 5 H 1 1.079306( 4) 2 104.428( 11) 3 -120.940( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.693029( 6) 6 100.406( 13) 2 162.523( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.961884( 8) 8 76.488( 15) 1 206.363( 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 1.843753 3 1 1.035206 0.000000 -0.305345 4 1 -0.503501 -0.905946 -0.300952 5 1 -0.537418 0.896529 -0.268924 6 -1 -1.000000 0.000000 0.000000 7 8 0.486399 -0.795462 -2.526472 8 -1 -0.497155 -0.849703 -2.698749 9 1 0.416696 -0.659042 -3.476079 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.843753 0.000000 3 H 1.079299 2.385430 0.000000 4 H 1.079270 2.382019 1.785603 0.000000 5 H 1.079306 2.357114 1.810590 1.803078 0.000000 6 X 1.000000 2.097481 2.057984 1.076021 1.044062 7 O 2.693029 4.468581 2.422262 2.438247 3.001259 8 X 2.872700 4.647955 2.966228 2.398465 2.992490 9 H 3.562457 5.376671 3.297035 3.314990 3.689984 6 7 8 9 6 X 0.000000 7 O 3.037302 0.000000 8 X 2.873690 1.000000 0.000000 9 H 3.811101 0.961884 1.214792 0.000000 Interatomic angles: Cl2-C1-H3=106.434 Cl2-C1-H4=106.1914 H3-C1-H4=111.6276 Cl2-C1-H5=104.428 H3-C1-H5=114.0225 H4-C1-H5=113.2961 Cl2-C1-X6= 90. H3-C1-X6=163.566 H4-C1-X6= 62.1913 H5-C1-X6= 60.1369 Cl2-C1-O7=159.7436 H3-C1-O7= 63.9823 H4-C1-O7= 64.8314 H5-C1-O7= 95.8276 X6-C1-O7=100.4055 C1-O7-X8= 90. C1-O7-H9=150.5981 X8-O7-H9= 76.4875 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 -0.144334 0.268655 -0.001704 2 17 1.664356 -0.089207 0.000061 3 1 -0.549007 -0.207785 -0.881551 4 1 -0.538276 -0.167380 0.903562 5 1 -0.205272 1.346114 -0.018139 6 8 -2.803731 -0.155604 0.002106 7 1 -3.705635 0.178470 -0.011523 ---------------------------------------------------------- Rotational constants (GHZ): 100.1990661 2.1208590 2.1046903 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.2079789490 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.928D-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) = -574.560875227 A.U. after 12 cycles Convg = 0.4564D-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 0.11161567D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37085965 words. Actual scratch disk usage= 36624847 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 = 0.2232137379D-01 E2= -0.7360456114D-01 alpha-beta T2 = 0.1296578680D+00 E2= -0.4704834655D+00 beta-beta T2 = 0.2232137379D-01 E2= -0.7360456114D-01 ANorm= 0.1083651519D+01 E2 = -0.6176925878D+00 EUMP2 = -0.57517856781519D+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= 6.12D-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 0.000789888 -0.003032348 0.018682310 2 17 -0.000071034 0.000381984 -0.000583331 3 1 -0.001284847 0.000211431 -0.006540685 4 1 0.000862827 0.000687141 -0.006506883 5 1 0.000084368 0.001104421 -0.006798888 6 8 -0.000191117 0.000317694 0.003375821 7 1 -0.000190084 0.000329678 -0.001628343 ------------------------------------------------------------------- Cartesian Forces: Max 0.018682310 RMS 0.004923960 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000583( 1) 3 H 1 0.000618( 2) 2 0.013537( 9) 4 H 1 0.000835( 3) 2 0.013325( 10) 3 -0.000823( 16) 0 5 H 1 0.002569( 4) 2 0.012970( 11) 3 0.001265( 17) 0 X 1 0.000000( 5) 2 -0.000340( 12) 3 -0.000028( 18) 0 6 O 1 -0.001899( 6) 6 -0.000316( 13) 2 0.000636( 19) 0 X 7 0.000000( 7) 1 -0.000119( 14) 6 -0.000012( 20) 0 7 H 7 0.001668( 8) 8 -0.000112( 15) 1 0.000177( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013536628 RMS 0.005100791 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 5 6 7 4 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.36805 hox 0.01620 0.05740 hcclh1 0.01898 -0.00729 0.26944 hcclh2 0.03754 -0.00409 -0.10812 0.26144 ocxcl -0.04931 -0.00841 0.06631 0.02236 0.40930 hoxc -0.02035 -0.03791 0.00652 -0.00125 0.04675 ccl 0.02035 -0.00566 -0.01634 0.00192 -0.04052 ch1 -0.00100 0.00051 0.00107 -0.00039 0.00235 ch2 -0.00097 0.00049 0.00104 -0.00036 0.00230 ch3 -0.00180 0.00061 0.00196 -0.00033 0.00401 ho 0.00056 -0.00015 0.00009 -0.00007 -0.00083 hccl1 0.12436 0.00813 -0.04774 0.06016 0.06675 hccl2 -0.12014 0.00498 -0.02215 -0.06690 -0.06312 hccl3 -0.08429 -0.00053 0.08024 -0.00132 0.15351 CO -0.02221 0.00709 0.00373 0.00116 0.03817 hoxc ccl ch1 ch2 ch3 hoxc 0.10897 ccl 0.00839 0.21038 ch1 -0.00086 0.00607 0.35465 ch2 -0.00090 0.00576 -0.00068 0.35476 ch3 -0.00116 0.00678 -0.00086 -0.00080 0.35252 ho 0.00029 0.00110 -0.00013 -0.00011 -0.00009 hccl1 -0.01098 0.05701 -0.00675 -0.00639 -0.00823 hccl2 -0.01310 0.05980 -0.00713 -0.00675 -0.00866 hccl3 0.00839 0.03218 -0.00564 -0.00530 -0.00578 CO -0.01465 -0.00396 -0.00081 -0.00106 0.00033 ho hccl1 hccl2 hccl3 CO ho 0.54749 hccl1 -0.00117 0.32171 hccl2 -0.00124 -0.02486 0.31403 hccl3 -0.00150 -0.00812 -0.01043 0.37162 CO 0.00097 0.00666 0.00704 0.02317 0.01786 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.96314. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.75241 -0.00032 0.00564 0.00000 0.00564 1.75805 hox 1.33496 -0.00011 -0.00261 0.00000 -0.00261 1.33235 hcclh1 2.07806 -0.00082 -0.00635 0.00000 -0.00635 2.07171 hcclh2 -2.11081 0.00126 0.00468 0.00000 0.00468 -2.10613 ocxcl 2.83657 0.00064 -0.01205 0.00000 -0.01205 2.82452 hoxc 3.60171 0.00018 -0.00429 0.00000 -0.00429 3.59742 ccl 3.48419 -0.00058 -0.05080 0.00000 -0.05080 3.43339 ch1 2.03958 0.00062 0.00666 0.00000 0.00666 2.04624 ch2 2.03953 0.00084 0.00669 0.00000 0.00669 2.04621 ch3 2.03959 0.00257 0.01093 0.00000 0.01093 2.05052 ho 1.81770 0.00167 0.00322 0.00000 0.00322 1.82092 hccl1 1.85762 0.01354 0.06044 0.00000 0.06044 1.91807 hccl2 1.85339 0.01332 0.06378 0.00000 0.06378 1.91717 hccl3 1.82261 0.01297 0.05476 0.00000 0.05476 1.87738 CO 5.08909 -0.00190 -0.04392 0.00000 -0.04392 5.04516 Item Value Threshold Converged? Maximum Force 0.013537 0.000450 NO RMS Force 0.006035 0.000300 NO Maximum Displacement 0.063781 0.001800 NO RMS Displacement 0.032367 0.001200 NO Predicted change in Energy=-1.391106D-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 1.816870( 1) 3 3 H 1 1.082824( 2) 2 109.897( 9) 4 4 H 1 1.082810( 3) 2 109.846( 10) 3 118.700( 16) 0 5 5 H 1 1.085090( 4) 2 107.566( 11) 3 -120.672( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.669786( 6) 6 100.729( 13) 2 161.833( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963591( 8) 8 76.338( 15) 1 206.117( 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 1.816870 3 1 1.018185 0.000000 -0.368520 4 1 -0.489110 -0.893374 -0.367603 5 1 -0.527720 0.889768 -0.327481 6 -1 -1.000000 0.000000 0.000000 7 8 0.497001 -0.817863 -2.492358 8 -1 -0.485519 -0.875905 -2.669236 9 1 0.429896 -0.696992 -3.445980 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.816870 0.000000 3 H 1.082824 2.410940 0.000000 4 H 1.082810 2.410243 1.752158 0.000000 5 H 1.085090 2.380843 1.784151 1.784011 0.000000 6 X 1.000000 2.073889 2.051555 1.092821 1.059235 7 O 2.669786 4.414222 2.334785 2.343651 2.941556 8 X 2.850922 4.596529 2.884723 2.301702 2.933121 9 H 3.541946 5.326180 3.209772 3.218624 3.627654 6 7 8 9 6 X 0.000000 7 O 3.020225 0.000000 8 X 2.855997 1.000000 0.000000 9 H 3.795415 0.963591 1.213806 0.000000 Interatomic angles: Cl2-C1-H3=109.8971 Cl2-C1-H4=109.8458 H3-C1-H4=108.011 Cl2-C1-H5=107.5658 H3-C1-H5=110.7685 H4-C1-H5=110.7566 Cl2-C1-X6= 90. H3-C1-X6=160.1029 H4-C1-X6= 63.1469 H5-C1-X6= 60.8998 Cl2-C1-O7=158.9939 H3-C1-O7= 60.4779 H4-C1-O7= 60.9491 H5-C1-O7= 93.4392 X6-C1-O7=100.7286 C1-O7-X8= 90. C1-O7-H9=150.7497 X8-O7-H9= 76.3382 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 -0.131318 0.274375 0.000484 2 17 1.648222 -0.092031 -0.000247 3 1 -0.599044 -0.168161 -0.870092 4 1 -0.593965 -0.151537 0.881980 5 1 -0.243459 1.353610 -0.009298 6 8 -2.765471 -0.160362 0.000398 7 1 -3.671641 0.167264 -0.004485 ---------------------------------------------------------- Rotational constants (GHZ): 99.9243637 2.1710789 2.1529191 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.9667065549 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.511D-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) = -574.560666853 A.U. after 12 cycles Convg = 0.2764D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37160301 words. Actual scratch disk usage= 36698301 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 = 0.2242582069D-01 E2= -0.7394821435D-01 alpha-beta T2 = 0.1298034693D+00 E2= -0.4712903636D+00 beta-beta T2 = 0.2242582069D-01 E2= -0.7394821435D-01 ANorm= 0.1083815072D+01 E2 = -0.6191867923D+00 EUMP2 = -0.57517985364579D+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 0.000302320 -0.000557412 -0.000038773 2 17 -0.000101973 0.000174046 0.000282876 3 1 -0.000033123 0.000115219 0.000000268 4 1 -0.000075677 0.000065510 0.000012300 5 1 0.000041269 -0.000026894 -0.000213665 6 8 -0.000218178 0.000374504 0.000034920 7 1 0.000085361 -0.000144971 -0.000077926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557412 RMS 0.000197652 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000283( 1) 3 H 1 -0.000031( 2) 2 0.000023( 9) 4 H 1 -0.000024( 3) 2 -0.000009( 10) 3 0.000188( 16) 0 5 H 1 0.000022( 4) 2 0.000445( 11) 3 0.000043( 17) 0 X 1 0.000000( 5) 2 -0.000502( 12) 3 -0.000009( 18) 0 6 O 1 -0.000055( 6) 6 -0.000474( 13) 2 0.000868( 19) 0 X 7 0.000000( 7) 1 0.000155( 14) 6 -0.000001( 20) 0 7 H 7 0.000053( 8) 8 0.000139( 15) 1 -0.000284( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000868487 RMS 0.000282792 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 5 6 4 8 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.36758 hox 0.01629 0.05758 hcclh1 0.01944 -0.00771 0.26906 hcclh2 0.03803 -0.00441 -0.10785 0.26152 ocxcl -0.04846 -0.00855 0.06519 0.02157 0.40766 hoxc -0.02185 -0.03783 0.00750 -0.00061 0.04920 ccl 0.01660 -0.00284 -0.01998 0.00126 -0.03492 ch1 -0.00061 0.00029 0.00150 -0.00043 0.00186 ch2 -0.00056 0.00026 0.00145 -0.00039 0.00176 ch3 -0.00098 0.00010 0.00254 -0.00020 0.00276 ho 0.00085 -0.00030 0.00018 -0.00003 -0.00130 hccl1 0.12810 0.00573 -0.04407 0.06042 0.06154 hccl2 -0.11621 0.00243 -0.01824 -0.06663 -0.06859 hccl3 -0.07987 -0.00354 0.08375 -0.00100 0.14686 CO -0.02004 0.00637 0.00399 0.00054 0.03488 hoxc ccl ch1 ch2 ch3 hoxc 0.10807 ccl 0.00253 0.21530 ch1 -0.00035 0.00685 0.35442 ch2 -0.00038 0.00635 -0.00088 0.35458 ch3 -0.00020 0.00585 -0.00098 -0.00088 0.35272 ho 0.00051 0.00073 -0.00014 -0.00011 0.00000 hccl1 -0.00605 0.05696 -0.00805 -0.00747 -0.00805 hccl2 -0.00785 0.05970 -0.00850 -0.00790 -0.00847 hccl3 0.01543 0.02998 -0.00678 -0.00625 -0.00540 CO -0.01195 0.00376 -0.00156 -0.00175 -0.00064 ho hccl1 hccl2 hccl3 CO ho 0.54752 hccl1 -0.00092 0.31725 hccl2 -0.00098 -0.02957 0.30905 hccl3 -0.00130 -0.01094 -0.01336 0.37044 CO 0.00065 -0.00165 -0.00167 0.01359 0.02046 Eigenvalues --- 0.01256 0.03572 0.11022 0.11798 0.13747 Eigenvalues --- 0.14764 0.25162 0.32995 0.35369 0.35536 Eigenvalues --- 0.35538 0.37748 0.54749 0.56411 0.61653 RFO step: Lambda=-9.10696768D-06. Quartic linear search produced a step of 0.00035. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.75805 -0.00047 0.00000 -0.00255 -0.00255 1.75550 hox 1.33235 0.00014 0.00000 0.00174 0.00174 1.33409 hcclh1 2.07171 0.00019 0.00000 0.00075 0.00075 2.07245 hcclh2 -2.10613 0.00004 0.00000 0.00044 0.00044 -2.10568 ocxcl 2.82452 0.00087 0.00000 0.00457 0.00457 2.82909 hoxc 3.59742 -0.00028 0.00000 -0.00673 -0.00673 3.59069 ccl 3.43339 0.00028 0.00000 0.00329 0.00329 3.43668 ch1 2.04624 -0.00003 0.00000 -0.00032 -0.00032 2.04592 ch2 2.04621 -0.00002 0.00000 -0.00030 -0.00030 2.04591 ch3 2.05052 0.00002 0.00000 -0.00013 -0.00013 2.05040 ho 1.82092 0.00005 0.00000 0.00013 0.00013 1.82105 hccl1 1.91807 0.00002 0.00000 -0.00073 -0.00073 1.91733 hccl2 1.91717 -0.00001 0.00000 -0.00087 -0.00087 1.91630 hccl3 1.87738 0.00045 0.00000 -0.00070 -0.00071 1.87667 CO 5.04516 -0.00005 0.00000 -0.01792 -0.01792 5.02724 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.017922 0.001800 NO RMS Displacement 0.005231 0.001200 NO Predicted change in Energy=-4.549744D-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 1.818611( 1) 3 3 H 1 1.082654( 2) 2 109.855( 9) 4 4 H 1 1.082651( 3) 2 109.796( 10) 3 118.743( 16) 0 5 5 H 1 1.085023( 4) 2 107.525( 11) 3 -120.647( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.660302( 6) 6 100.583( 13) 2 162.095( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963660( 8) 8 76.438( 15) 1 205.731( 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 1.818611 3 1 1.018295 0.000000 -0.367715 4 1 -0.489859 -0.893158 -0.366662 5 1 -0.527411 0.890146 -0.326731 6 -1 -1.000000 0.000000 0.000000 7 8 0.488568 -0.803984 -2.488397 8 -1 -0.494424 -0.860447 -2.663153 9 1 0.421418 -0.684770 -3.442293 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.818611 0.000000 3 H 1.082654 2.411834 0.000000 4 H 1.082651 2.411039 1.752786 0.000000 5 H 1.085023 2.381808 1.784165 1.784146 0.000000 6 X 1.000000 2.075414 2.051519 1.091978 1.059458 7 O 2.660302 4.408560 2.329011 2.338168 2.928325 8 X 2.842043 4.590319 2.880577 2.296729 2.919680 9 H 3.534952 5.321994 3.205964 3.214555 3.617647 6 7 8 9 6 X 0.000000 7 O 3.009043 0.000000 8 X 2.844004 1.000000 0.000000 9 H 3.786651 0.963660 1.215191 0.000000 Interatomic angles: Cl2-C1-H3=109.8551 Cl2-C1-H4=109.7959 H3-C1-H4=108.0917 Cl2-C1-H5=107.5254 H3-C1-H5=110.788 H4-C1-H5=110.7864 Cl2-C1-X6= 90. H3-C1-X6=160.1449 H4-C1-X6= 63.0982 H5-C1-X6= 60.9165 Cl2-C1-O7=159.2898 H3-C1-O7= 60.6312 H4-C1-O7= 61.1178 H5-C1-O7= 93.1836 X6-C1-O7=100.5825 C1-O7-X8= 90. C1-O7-H9=151.1304 X8-O7-H9= 76.438 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 -0.134964 0.270236 0.000463 2 17 1.647519 -0.090457 -0.000230 3 1 -0.600377 -0.174066 -0.870241 4 1 -0.595150 -0.156913 0.882453 5 1 -0.250010 1.349094 -0.009734 6 8 -2.760519 -0.158332 0.000294 7 1 -3.668344 0.164897 -0.003705 ---------------------------------------------------------- Rotational constants (GHZ): 101.0217040 2.1759880 2.1582729 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 89.0087471361 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.498D-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) = -574.560690827 A.U. after 10 cycles Convg = 0.3111D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702853 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 = 0.2242645898D-01 E2= -0.7394659700D-01 alpha-beta T2 = 0.1298044832D+00 E2= -0.4712758463D+00 beta-beta T2 = 0.2242645898D-01 E2= -0.7394659700D-01 ANorm= 0.1083816129D+01 E2 = -0.6191690403D+00 EUMP2 = -0.57517985986709D+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= 3.28D-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 0.000208772 -0.000415726 0.000550923 2 17 -0.000090862 0.000166740 -0.000108236 3 1 0.000015801 0.000108710 0.000003602 4 1 -0.000091233 0.000037892 0.000005884 5 1 0.000043621 -0.000047476 -0.000210694 6 8 -0.000157268 0.000263445 -0.000232922 7 1 0.000071169 -0.000113585 -0.000008557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550923 RMS 0.000195735 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000108( 1) 3 H 1 0.000014( 2) 2 -0.000018( 9) 4 H 1 0.000008( 3) 2 -0.000019( 10) 3 0.000189( 16) 0 5 H 1 0.000003( 4) 2 0.000451( 11) 3 0.000026( 17) 0 X 1 0.000000( 5) 2 -0.000498( 12) 3 -0.000006( 18) 0 6 O 1 0.000165( 6) 6 -0.000472( 13) 2 0.000865( 19) 0 X 7 0.000000( 7) 1 0.000123( 14) 6 0.000003( 20) 0 7 H 7 -0.000011( 8) 8 0.000112( 15) 1 -0.000211( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000864904 RMS 0.000273542 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 5 6 7 4 8 9 Trust test= 1.37D+00 RLast= 2.03D-02 DXMaxT set to 9.73D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.36173 hox 0.01899 0.05666 hcclh1 0.02128 -0.00866 0.26831 hcclh2 0.03882 -0.00471 -0.10803 0.26151 ocxcl -0.03791 -0.01342 0.06178 0.02020 0.38858 hoxc -0.03114 -0.03509 0.01077 0.00010 0.06588 ccl 0.01826 -0.00231 -0.02223 0.00105 -0.03857 ch1 -0.00061 0.00018 0.00169 -0.00041 0.00195 ch2 -0.00057 0.00017 0.00163 -0.00035 0.00185 ch3 -0.00074 -0.00009 0.00269 -0.00010 0.00242 ho 0.00106 -0.00034 0.00016 -0.00001 -0.00164 hccl1 0.12872 0.00504 -0.04262 0.06059 0.06114 hccl2 -0.11565 0.00172 -0.01668 -0.06643 -0.06883 hccl3 -0.07630 -0.00630 0.08440 -0.00131 0.14110 CO -0.03377 0.00899 0.00961 0.00093 0.06007 hoxc ccl ch1 ch2 ch3 hoxc 0.10127 ccl 0.00022 0.21617 ch1 -0.00004 0.00674 0.35444 ch2 -0.00016 0.00620 -0.00085 0.35462 ch3 0.00004 0.00539 -0.00090 -0.00078 0.35296 ho 0.00046 0.00079 -0.00013 -0.00009 0.00005 hccl1 -0.00474 0.05885 -0.00816 -0.00750 -0.00766 hccl2 -0.00649 0.06156 -0.00861 -0.00791 -0.00804 hccl3 0.02471 0.02772 -0.00660 -0.00601 -0.00491 CO -0.01450 -0.00160 -0.00123 -0.00164 -0.00094 ho hccl1 hccl2 hccl3 CO ho 0.54754 hccl1 -0.00086 0.31433 hccl2 -0.00092 -0.03256 0.30601 hccl3 -0.00143 -0.01272 -0.01502 0.36981 CO 0.00011 -0.00218 -0.00225 0.02804 0.03440 Eigenvalues --- 0.01210 0.03562 0.10506 0.11717 0.13763 Eigenvalues --- 0.14107 0.25111 0.32971 0.35361 0.35524 Eigenvalues --- 0.35538 0.37449 0.54749 0.56376 0.60886 RFO step: Lambda=-3.99650894D-06. Quartic linear search produced a step of 0.56261. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.75550 -0.00047 -0.00143 -0.00103 -0.00246 1.75303 hox 1.33409 0.00011 0.00098 0.00038 0.00136 1.33546 hcclh1 2.07245 0.00019 0.00042 0.00031 0.00073 2.07318 hcclh2 -2.10568 0.00003 0.00025 0.00023 0.00048 -2.10520 ocxcl 2.82909 0.00086 0.00257 0.00202 0.00459 2.83367 hoxc 3.59069 -0.00021 -0.00378 -0.00293 -0.00671 3.58398 ccl 3.43668 -0.00011 0.00185 -0.00118 0.00067 3.43734 ch1 2.04592 0.00001 -0.00018 0.00014 -0.00004 2.04588 ch2 2.04591 0.00001 -0.00017 0.00010 -0.00006 2.04585 ch3 2.05040 0.00000 -0.00007 0.00000 -0.00007 2.05032 ho 1.82105 -0.00001 0.00007 -0.00007 0.00000 1.82106 hccl1 1.91733 -0.00002 -0.00041 0.00013 -0.00028 1.91705 hccl2 1.91630 -0.00002 -0.00049 0.00028 -0.00021 1.91609 hccl3 1.87667 0.00045 -0.00040 0.00032 -0.00008 1.87659 CO 5.02724 0.00016 -0.01008 0.00223 -0.00786 5.01938 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.007858 0.001800 NO RMS Displacement 0.003023 0.001200 NO Predicted change in Energy=-2.914057D-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 1.818963( 1) 3 3 H 1 1.082633( 2) 2 109.839( 9) 4 4 H 1 1.082617( 3) 2 109.784( 10) 3 118.784( 16) 0 5 5 H 1 1.084985( 4) 2 107.521( 11) 3 -120.619( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.656144( 6) 6 100.441( 13) 2 162.358( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963661( 8) 8 76.516( 15) 1 205.347( 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 1.818963 3 1 1.018379 0.000000 -0.367420 4 1 -0.490527 -0.892841 -0.366437 5 1 -0.526975 0.890391 -0.326640 6 -1 -1.000000 0.000000 0.000000 7 8 0.481376 -0.791680 -2.489301 8 -1 -0.502065 -0.846607 -2.662008 9 1 0.413880 -0.674139 -3.443382 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.818963 0.000000 3 H 1.082633 2.411922 0.000000 4 H 1.082617 2.411174 1.753273 0.000000 5 H 1.084985 2.382039 1.783978 1.784049 0.000000 6 X 1.000000 2.075723 2.051549 1.091331 1.059832 7 O 2.656144 4.406770 2.327555 2.336960 2.919459 8 X 2.838151 4.587801 2.879866 2.296066 2.910624 9 H 3.533078 5.321470 3.206467 3.214557 3.612070 6 7 8 9 6 X 0.000000 7 O 3.002974 0.000000 8 X 2.837423 1.000000 0.000000 9 H 3.782909 0.963661 1.216242 0.000000 Interatomic angles: Cl2-C1-H3=109.8389 Cl2-C1-H4=109.7839 H3-C1-H4=108.1396 Cl2-C1-H5=107.521 H3-C1-H5=110.7751 H4-C1-H5=110.7829 Cl2-C1-X6= 90. H3-C1-X6=160.1611 H4-C1-X6= 63.0576 H5-C1-X6= 60.9418 Cl2-C1-O7=159.5842 H3-C1-O7= 60.7557 H4-C1-O7= 61.2554 H5-C1-O7= 92.8934 X6-C1-O7=100.4415 C1-O7-X8= 90. C1-O7-H9=151.5005 X8-O7-H9= 76.5161 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 -0.136458 0.266236 0.000428 2 17 1.647471 -0.089048 -0.000199 3 1 -0.600233 -0.179812 -0.870231 4 1 -0.594976 -0.161541 0.882939 5 1 -0.254731 1.344699 -0.010539 6 8 -2.758787 -0.156244 0.000172 7 1 -3.668026 0.163003 -0.002732 ---------------------------------------------------------- Rotational constants (GHZ): 102.0942304 2.1774303 2.1601927 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 89.0313733610 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.470D-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) = -574.560707621 A.U. after 10 cycles Convg = 0.2511D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702853 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 = 0.2242502552D-01 E2= -0.7394522275D-01 alpha-beta T2 = 0.1297965341D+00 E2= -0.4712664451D+00 beta-beta T2 = 0.2242502552D-01 E2= -0.7394522275D-01 ANorm= 0.1083811139D+01 E2 = -0.6191568906D+00 EUMP2 = -0.57517986451170D+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= 5.21D-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 0.000177603 -0.000326764 0.000647908 2 17 -0.000082225 0.000146977 -0.000152266 3 1 0.000000823 0.000100150 0.000007760 4 1 -0.000083120 0.000044802 0.000009824 5 1 0.000045618 -0.000065317 -0.000204120 6 8 -0.000111383 0.000172015 -0.000313579 7 1 0.000052683 -0.000071863 0.000004473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647908 RMS 0.000198213 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000152( 1) 3 H 1 -0.000002( 2) 2 -0.000016( 9) 4 H 1 -0.000003( 3) 2 -0.000019( 10) 3 0.000182( 16) 0 5 H 1 -0.000014( 4) 2 0.000448( 11) 3 0.000012( 17) 0 X 1 0.000000( 5) 2 -0.000463( 12) 3 -0.000001( 18) 0 6 O 1 0.000249( 6) 6 -0.000441( 13) 2 0.000805( 19) 0 X 7 0.000000( 7) 1 0.000089( 14) 6 0.000007( 20) 0 7 H 7 -0.000017( 8) 8 0.000084( 15) 1 -0.000132( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000804994 RMS 0.000259078 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 5 6 7 4 8 9 10 Trust test= 1.59D+00 RLast= 1.17D-02 DXMaxT set to 9.73D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.34861 hox 0.02406 0.05526 hcclh1 0.02576 -0.01056 0.26672 hcclh2 0.04046 -0.00510 -0.10862 0.26147 ocxcl -0.01401 -0.02264 0.05354 0.01723 0.34499 hoxc -0.05059 -0.03104 0.01838 0.00079 0.10120 ccl 0.01749 -0.00091 -0.02287 0.00141 -0.03742 ch1 -0.00048 0.00009 0.00173 -0.00040 0.00175 ch2 -0.00050 0.00010 0.00169 -0.00033 0.00177 ch3 -0.00069 -0.00010 0.00276 -0.00002 0.00238 ho 0.00102 -0.00025 0.00018 0.00006 -0.00155 hccl1 0.12950 0.00470 -0.04218 0.06076 0.06009 hccl2 -0.11476 0.00135 -0.01625 -0.06625 -0.07008 hccl3 -0.06806 -0.01095 0.08265 -0.00271 0.12639 CO -0.04358 0.00854 0.01435 -0.00001 0.07808 hoxc ccl ch1 ch2 ch3 hoxc 0.09445 ccl -0.00640 0.21753 ch1 0.00020 0.00670 0.35445 ch2 -0.00004 0.00611 -0.00084 0.35464 ch3 -0.00033 0.00520 -0.00086 -0.00072 0.35309 ho -0.00019 0.00088 -0.00012 -0.00008 0.00009 hccl1 -0.00489 0.05955 -0.00819 -0.00746 -0.00737 hccl2 -0.00667 0.06230 -0.00864 -0.00787 -0.00772 hccl3 0.04441 0.02606 -0.00661 -0.00591 -0.00469 CO -0.00367 -0.00775 -0.00145 -0.00184 -0.00178 ho hccl1 hccl2 hccl3 CO ho 0.54756 hccl1 -0.00078 0.31356 hccl2 -0.00083 -0.03331 0.30526 hccl3 -0.00153 -0.01376 -0.01616 0.36780 CO -0.00073 -0.00414 -0.00453 0.04188 0.05466 Eigenvalues --- 0.00848 0.03512 0.08934 0.11591 0.13695 Eigenvalues --- 0.13837 0.24944 0.33016 0.35330 0.35491 Eigenvalues --- 0.35538 0.37196 0.54745 0.56216 0.59113 RFO step: Lambda=-4.29692535D-06. Quartic linear search produced a step of 2.32032. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.75303 -0.00044 -0.00571 0.00106 -0.00465 1.74838 hox 1.33546 0.00008 0.00316 -0.00105 0.00212 1.33757 hcclh1 2.07318 0.00018 0.00168 -0.00026 0.00142 2.07460 hcclh2 -2.10520 0.00001 0.00112 -0.00025 0.00088 -2.10432 ocxcl 2.83367 0.00080 0.01065 -0.00200 0.00864 2.84232 hoxc 3.58398 -0.00013 -0.01557 0.00317 -0.01240 3.57158 ccl 3.43734 -0.00015 0.00155 -0.00144 0.00011 3.43745 ch1 2.04588 0.00000 -0.00009 0.00001 -0.00008 2.04580 ch2 2.04585 0.00000 -0.00015 0.00005 -0.00010 2.04575 ch3 2.05032 -0.00001 -0.00017 -0.00003 -0.00019 2.05013 ho 1.82106 -0.00002 0.00001 -0.00004 -0.00004 1.82102 hccl1 1.91705 -0.00002 -0.00066 0.00049 -0.00017 1.91688 hccl2 1.91609 -0.00002 -0.00049 0.00043 -0.00006 1.91603 hccl3 1.87659 0.00045 -0.00018 0.00052 0.00034 1.87694 CO 5.01938 0.00025 -0.01823 0.01184 -0.00639 5.01299 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.012403 0.001800 NO RMS Displacement 0.004461 0.001200 NO Predicted change in Energy=-6.513747D-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 1.819022( 1) 3 3 H 1 1.082590( 2) 2 109.829( 9) 4 4 H 1 1.082564( 3) 2 109.781( 10) 3 118.866( 16) 0 5 5 H 1 1.084882( 4) 2 107.541( 11) 3 -120.569( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.652760( 6) 6 100.175( 13) 2 162.853( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963641( 8) 8 76.637( 15) 1 204.636( 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 1.819022 3 1 1.018400 0.000000 -0.367236 4 1 -0.491782 -0.892118 -0.366360 5 1 -0.526087 0.890672 -0.326962 6 -1 -1.000000 0.000000 0.000000 7 8 0.468625 -0.769802 -2.494981 8 -1 -0.515648 -0.821884 -2.663785 9 1 0.399963 -0.655249 -3.449322 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.819022 0.000000 3 H 1.082590 2.411817 0.000000 4 H 1.082564 2.411145 1.754003 0.000000 5 H 1.084882 2.382292 1.783356 1.783556 0.000000 6 X 1.000000 2.075775 2.051536 1.090129 1.060564 7 O 2.652760 4.407134 2.328551 2.338455 2.906360 8 X 2.834984 4.586605 2.881481 2.298622 2.897188 9 H 3.533716 5.323981 3.211086 3.218070 3.605076 6 7 8 9 6 X 0.000000 7 O 2.995728 0.000000 8 X 2.829459 1.000000 0.000000 9 H 3.779824 0.963641 1.217859 0.000000 Interatomic angles: Cl2-C1-H3=109.8293 Cl2-C1-H4=109.7806 H3-C1-H4=108.2125 Cl2-C1-H5=107.5405 H3-C1-H5=110.7284 H4-C1-H5=110.749 Cl2-C1-X6= 90. H3-C1-X6=160.1707 H4-C1-X6= 62.9817 H5-C1-X6= 60.9924 Cl2-C1-O7=160.1395 H3-C1-O7= 60.9728 H4-C1-O7= 61.4987 H5-C1-O7= 92.3183 X6-C1-O7=100.175 C1-O7-X8= 90. C1-O7-H9=152.1732 X8-O7-H9= 76.6373 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 -0.137755 0.258831 0.000318 2 17 1.648183 -0.086519 -0.000126 3 1 -0.598873 -0.190373 -0.870076 4 1 -0.593552 -0.169722 0.883797 5 1 -0.262394 1.336457 -0.012212 6 8 -2.758459 -0.152315 -0.000083 7 1 -3.670088 0.159995 -0.000618 ---------------------------------------------------------- Rotational constants (GHZ): 104.1049047 2.1767455 2.1604251 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 89.0452739959 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.416D-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) = -574.560746679 A.U. after 10 cycles Convg = 0.4700D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702839 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 = 0.2242019789D-01 E2= -0.7393952762D-01 alpha-beta T2 = 0.1297765555D+00 E2= -0.4712464183D+00 beta-beta T2 = 0.2242019789D-01 E2= -0.7393952762D-01 ANorm= 0.1083797468D+01 E2 = -0.6191254735D+00 EUMP2 = -0.57517987215276D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118110 -0.000191672 0.000622321 2 17 -0.000062353 0.000107704 -0.000144795 3 1 0.000009102 0.000078037 0.000006162 4 1 -0.000070970 0.000029438 0.000011316 5 1 0.000031421 -0.000059804 -0.000179495 6 8 -0.000042119 0.000025267 -0.000333201 7 1 0.000016809 0.000011030 0.000017691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622321 RMS 0.000174247 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000145( 1) 3 H 1 0.000006( 2) 2 -0.000018( 9) 4 H 1 0.000004( 3) 2 -0.000028( 10) 3 0.000147( 16) 0 5 H 1 -0.000010( 4) 2 0.000393( 11) 3 -0.000007( 17) 0 X 1 0.000000( 5) 2 -0.000371( 12) 3 0.000010( 18) 0 6 O 1 0.000282( 6) 6 -0.000357( 13) 2 0.000654( 19) 0 X 7 0.000000( 7) 1 0.000025( 14) 6 0.000017( 20) 0 7 H 7 -0.000017( 8) 8 0.000030( 15) 1 0.000021( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000653830 RMS 0.000215196 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 5 6 7 4 8 9 10 11 Trust test= 1.17D+00 RLast= 1.73D-02 DXMaxT set to 9.73D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.33218 hox 0.02869 0.05469 hcclh1 0.03181 -0.01247 0.26450 hcclh2 0.04209 -0.00512 -0.10934 0.26160 ocxcl 0.01605 -0.03106 0.04244 0.01428 0.29001 hoxc -0.07001 -0.03100 0.02711 -0.00070 0.13656 ccl 0.01265 0.00121 -0.02159 0.00217 -0.02871 ch1 -0.00019 0.00000 0.00166 -0.00041 0.00125 ch2 -0.00029 0.00004 0.00165 -0.00032 0.00140 ch3 -0.00082 -0.00001 0.00285 0.00008 0.00266 ho 0.00068 -0.00005 0.00029 0.00017 -0.00091 hccl1 0.13067 0.00468 -0.04235 0.06104 0.05817 hccl2 -0.11349 0.00139 -0.01647 -0.06591 -0.07217 hccl3 -0.05550 -0.01630 0.07888 -0.00486 0.10357 CO -0.03495 0.00340 0.01195 -0.00235 0.06251 hoxc ccl ch1 ch2 ch3 hoxc 0.11205 ccl -0.01626 0.21675 ch1 0.00036 0.00677 0.35445 ch2 0.00002 0.00613 -0.00083 0.35465 ch3 -0.00117 0.00505 -0.00083 -0.00069 0.35316 ho -0.00144 0.00084 -0.00011 -0.00007 0.00012 hccl1 -0.00741 0.06032 -0.00819 -0.00742 -0.00714 hccl2 -0.00980 0.06316 -0.00864 -0.00782 -0.00748 hccl3 0.07107 0.02828 -0.00683 -0.00605 -0.00456 CO 0.02173 -0.00679 -0.00174 -0.00205 -0.00204 ho hccl1 hccl2 hccl3 CO ho 0.54758 hccl1 -0.00066 0.31355 hccl2 -0.00069 -0.03328 0.30536 hccl3 -0.00148 -0.01576 -0.01844 0.36204 CO -0.00093 -0.00632 -0.00725 0.03947 0.05411 Eigenvalues --- 0.01047 0.03230 0.06116 0.11524 0.13529 Eigenvalues --- 0.13820 0.24704 0.33058 0.35256 0.35460 Eigenvalues --- 0.35538 0.36944 0.54716 0.55359 0.57366 RFO step: Lambda=-2.31812689D-06. Quartic linear search produced a step of 1.41715. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.74838 -0.00036 -0.00659 0.00097 -0.00562 1.74277 hox 1.33757 0.00003 0.00300 -0.00118 0.00182 1.33940 hcclh1 2.07460 0.00015 0.00201 -0.00034 0.00167 2.07627 hcclh2 -2.10432 -0.00001 0.00124 -0.00028 0.00097 -2.10335 ocxcl 2.84232 0.00065 0.01225 -0.00175 0.01050 2.85282 hoxc 3.57158 0.00002 -0.01758 0.00296 -0.01461 3.55697 ccl 3.43745 -0.00014 0.00016 -0.00064 -0.00049 3.43697 ch1 2.04580 0.00001 -0.00011 0.00012 0.00001 2.04580 ch2 2.04575 0.00000 -0.00014 0.00012 -0.00003 2.04572 ch3 2.05013 -0.00001 -0.00028 0.00008 -0.00020 2.04993 ho 1.82102 -0.00002 -0.00005 -0.00001 -0.00007 1.82095 hccl1 1.91688 -0.00002 -0.00024 0.00026 0.00002 1.91691 hccl2 1.91603 -0.00003 -0.00008 0.00020 0.00012 1.91615 hccl3 1.87694 0.00039 0.00048 0.00021 0.00070 1.87764 CO 5.01299 0.00028 -0.00906 0.00747 -0.00159 5.01140 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.014613 0.001800 NO RMS Displacement 0.004938 0.001200 NO Predicted change in Energy=-5.177428D-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 1.818764( 1) 3 3 H 1 1.082593( 2) 2 109.831( 9) 4 4 H 1 1.082550( 3) 2 109.787( 10) 3 118.962( 16) 0 5 5 H 1 1.084779( 4) 2 107.581( 11) 3 -120.513( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.651919( 6) 6 99.853( 13) 2 163.455( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963605( 8) 8 76.742( 15) 1 203.799( 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 1.818764 3 1 1.018395 0.000000 -0.367259 4 1 -0.493245 -0.891245 -0.366478 5 1 -0.525059 0.890899 -0.327654 6 -1 -1.000000 0.000000 0.000000 7 8 0.453809 -0.744055 -2.504619 8 -1 -0.531441 -0.792787 -2.668658 9 1 0.382927 -0.632794 -3.459150 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.818764 0.000000 3 H 1.082593 2.411603 0.000000 4 H 1.082550 2.410995 1.754815 0.000000 5 H 1.084779 2.382541 1.782560 1.782851 0.000000 6 X 1.000000 2.075549 2.051536 1.088772 1.061427 7 O 2.651919 4.410352 2.332527 2.343122 2.893170 8 X 2.834198 4.587799 2.885644 2.304601 2.883598 9 H 3.537341 5.329488 3.219323 3.224763 3.598937 6 7 8 9 6 X 0.000000 7 O 2.990032 0.000000 8 X 2.823082 1.000000 0.000000 9 H 3.778708 0.963605 1.219240 0.000000 Interatomic angles: Cl2-C1-H3=109.8306 Cl2-C1-H4=109.7875 H3-C1-H4=108.2866 Cl2-C1-H5=107.5806 H3-C1-H5=110.662 H4-C1-H5=110.6924 Cl2-C1-X6= 90. H3-C1-X6=160.1694 H4-C1-X6= 62.8944 H5-C1-X6= 61.0515 Cl2-C1-O7=160.8137 H3-C1-O7= 61.2248 H4-C1-O7= 61.7871 H5-C1-O7= 91.6036 X6-C1-O7= 99.8532 C1-O7-X8= 90. C1-O7-H9=152.946 X8-O7-H9= 76.7417 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 -0.138275 0.249938 0.000127 2 17 1.649657 -0.083531 -0.000015 3 1 -0.596465 -0.203273 -0.869741 4 1 -0.591030 -0.179136 0.884900 5 1 -0.270792 1.326492 -0.014595 6 8 -2.760229 -0.147595 -0.000426 7 1 -3.674397 0.157076 0.002341 ---------------------------------------------------------- Rotational constants (GHZ): 106.5428631 2.1733945 2.1581741 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 89.0381028049 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.352D-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) = -574.560797067 A.U. after 10 cycles Convg = 0.4700D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702839 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 = 0.2241298796D-01 E2= -0.7392980200D-01 alpha-beta T2 = 0.1297519533D+00 E2= -0.4712213775D+00 beta-beta T2 = 0.2241298796D-01 E2= -0.7392980200D-01 ANorm= 0.1083779465D+01 E2 = -0.6190809815D+00 EUMP2 = -0.57517987804825D+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= 4.79D-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 0.000055316 -0.000058452 0.000450330 2 17 -0.000035088 0.000058742 -0.000103376 3 1 0.000005870 0.000053904 0.000009746 4 1 -0.000048410 0.000018017 0.000017944 5 1 0.000020480 -0.000052994 -0.000137890 6 8 0.000026448 -0.000129598 -0.000265943 7 1 -0.000024615 0.000110381 0.000029190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450330 RMS 0.000129976 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000103( 1) 3 H 1 0.000002( 2) 2 -0.000023( 9) 4 H 1 0.000001( 3) 2 -0.000040( 10) 3 0.000098( 16) 0 5 H 1 -0.000012( 4) 2 0.000304( 11) 3 -0.000018( 17) 0 X 1 0.000000( 5) 2 -0.000243( 12) 3 0.000024( 18) 0 6 O 1 0.000229( 6) 6 -0.000239( 13) 2 0.000447( 19) 0 X 7 0.000000( 7) 1 -0.000049( 14) 6 0.000031( 20) 0 7 H 7 -0.000014( 8) 8 -0.000033( 15) 1 0.000203( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000447181 RMS 0.000158945 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 5 6 7 4 8 9 10 11 12 Trust test= 1.14D+00 RLast= 1.91D-02 DXMaxT set to 9.73D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.32245 hox 0.02996 0.05509 hcclh1 0.03552 -0.01311 0.26308 hcclh2 0.04275 -0.00484 -0.10969 0.26185 ocxcl 0.03397 -0.03340 0.03559 0.01307 0.25698 hoxc -0.07748 -0.03457 0.03120 -0.00348 0.15044 ccl 0.00796 0.00212 -0.01992 0.00244 -0.02020 ch1 0.00013 -0.00002 0.00154 -0.00037 0.00066 ch2 0.00000 0.00002 0.00154 -0.00028 0.00089 ch3 -0.00089 0.00005 0.00287 0.00017 0.00280 ho 0.00036 0.00006 0.00040 0.00026 -0.00033 hccl1 0.13179 0.00487 -0.04275 0.06147 0.05624 hccl2 -0.11246 0.00169 -0.01686 -0.06540 -0.07393 hccl3 -0.04632 -0.01886 0.07584 -0.00620 0.08684 CO -0.01827 0.00108 0.00497 -0.00246 0.03229 hoxc ccl ch1 ch2 ch3 hoxc 0.14373 ccl -0.01973 0.21471 ch1 0.00005 0.00689 0.35445 ch2 -0.00032 0.00621 -0.00082 0.35466 ch3 -0.00209 0.00490 -0.00080 -0.00065 0.35322 ho -0.00237 0.00067 -0.00009 -0.00004 0.00014 hccl1 -0.01170 0.06064 -0.00812 -0.00732 -0.00690 hccl2 -0.01513 0.06348 -0.00855 -0.00771 -0.00721 hccl3 0.08686 0.03252 -0.00724 -0.00639 -0.00457 CO 0.02174 0.00135 -0.00209 -0.00228 -0.00166 ho hccl1 hccl2 hccl3 CO ho 0.54758 hccl1 -0.00051 0.31421 hccl2 -0.00052 -0.03250 0.30626 hccl3 -0.00132 -0.01783 -0.02069 0.35570 CO -0.00015 -0.00595 -0.00683 0.02027 0.02864 Eigenvalues --- 0.01276 0.02276 0.04597 0.11498 0.13499 Eigenvalues --- 0.13837 0.24537 0.33104 0.35172 0.35447 Eigenvalues --- 0.35538 0.36782 0.53937 0.54790 0.56970 RFO step: Lambda=-1.72272820D-06. Quartic linear search produced a step of 0.54782. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.74277 -0.00024 -0.00308 0.00073 -0.00234 1.74042 hox 1.33940 -0.00003 0.00100 -0.00103 -0.00003 1.33936 hcclh1 2.07627 0.00010 0.00092 -0.00024 0.00067 2.07695 hcclh2 -2.10335 -0.00002 0.00053 -0.00016 0.00037 -2.10299 ocxcl 2.85282 0.00045 0.00575 -0.00128 0.00447 2.85730 hoxc 3.55697 0.00020 -0.00801 0.00239 -0.00562 3.55135 ccl 3.43697 -0.00010 -0.00027 -0.00051 -0.00078 3.43619 ch1 2.04580 0.00000 0.00000 0.00007 0.00007 2.04588 ch2 2.04572 0.00000 -0.00001 0.00007 0.00006 2.04578 ch3 2.04993 -0.00001 -0.00011 0.00004 -0.00006 2.04987 ho 1.82095 -0.00001 -0.00004 -0.00001 -0.00005 1.82090 hccl1 1.91691 -0.00002 0.00001 0.00021 0.00023 1.91713 hccl2 1.91615 -0.00004 0.00007 0.00019 0.00026 1.91641 hccl3 1.87764 0.00030 0.00038 0.00020 0.00059 1.87822 CO 5.01140 0.00023 -0.00087 0.00714 0.00627 5.01767 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000177 0.000300 YES Maximum Displacement 0.006271 0.001800 NO RMS Displacement 0.002557 0.001200 NO Predicted change in Energy=-1.716317D-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 1.818352( 1) 3 3 H 1 1.082631( 2) 2 109.844( 9) 4 4 H 1 1.082581( 3) 2 109.802( 10) 3 119.000( 16) 0 5 5 H 1 1.084746( 4) 2 107.614( 11) 3 -120.492( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.655238( 6) 6 99.719( 13) 2 163.711( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963580( 8) 8 76.740( 15) 1 203.477( 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 1.818352 3 1 1.018348 0.000000 -0.367502 4 1 -0.493814 -0.890856 -0.366750 5 1 -0.524618 0.890899 -0.328250 6 -1 -1.000000 0.000000 0.000000 7 8 0.448244 -0.734056 -2.512076 8 -1 -0.537403 -0.781406 -2.674115 9 1 0.375622 -0.623699 -3.466556 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.818352 0.000000 3 H 1.082631 2.411430 0.000000 4 H 1.082581 2.410840 1.755067 0.000000 5 H 1.084746 2.382609 1.782129 1.782436 0.000000 6 X 1.000000 2.075188 2.051533 1.088280 1.061808 7 O 2.655238 4.415016 2.337317 2.348294 2.890681 8 X 2.837303 4.591477 2.889882 2.310370 2.880946 9 H 3.542189 5.334824 3.225869 3.230494 3.599084 6 7 8 9 6 X 0.000000 7 O 2.991116 0.000000 8 X 2.824089 1.000000 0.000000 9 H 3.781316 0.963580 1.219200 0.000000 Interatomic angles: Cl2-C1-H3=109.8436 Cl2-C1-H4=109.8022 H3-C1-H4=108.3043 Cl2-C1-H5=107.6142 H3-C1-H5=110.6217 H4-C1-H5=110.654 Cl2-C1-X6= 90. H3-C1-X6=160.1564 H4-C1-X6= 62.8613 H5-C1-X6= 61.0771 Cl2-C1-O7=161.0996 H3-C1-O7= 61.3184 H4-C1-O7= 61.9008 H5-C1-O7= 91.2839 X6-C1-O7= 99.7189 C1-O7-X8= 90. C1-O7-H9=153.2226 X8-O7-H9= 76.7399 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 -0.137364 0.246272 0.000007 2 17 1.651047 -0.082347 0.000048 3 1 -0.594608 -0.208744 -0.869463 4 1 -0.589094 -0.182678 0.885402 5 1 -0.273382 1.322339 -0.015892 6 8 -2.763515 -0.145667 -0.000604 7 1 -3.678418 0.156688 0.003927 ---------------------------------------------------------- Rotational constants (GHZ): 107.5494849 2.1689728 2.1542301 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 89.0061469508 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.327D-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) = -574.560825866 A.U. after 10 cycles Convg = 0.2651D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37160301 words. Actual scratch disk usage= 36698255 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 = 0.2240853349D-01 E2= -0.7392237015D-01 alpha-beta T2 = 0.1297416729D+00 E2= -0.4712096116D+00 beta-beta T2 = 0.2240853349D-01 E2= -0.7392237015D-01 ANorm= 0.1083770612D+01 E2 = -0.6190543519D+00 EUMP2 = -0.57517988021825D+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 0.000040914 -0.000031161 0.000244498 2 17 -0.000021393 0.000036166 -0.000069060 3 1 0.000005683 0.000045045 0.000011677 4 1 -0.000037989 0.000011973 0.000021840 5 1 0.000014958 -0.000044371 -0.000109483 6 8 0.000037760 -0.000168659 -0.000131824 7 1 -0.000039932 0.000151007 0.000032353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244498 RMS 0.000087313 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000069( 1) 3 H 1 0.000001( 2) 2 -0.000026( 9) 4 H 1 0.000000( 3) 2 -0.000048( 10) 3 0.000075( 16) 0 5 H 1 -0.000011( 4) 2 0.000242( 11) 3 -0.000019( 17) 0 X 1 0.000000( 5) 2 -0.000171( 12) 3 0.000030( 18) 0 6 O 1 0.000099( 6) 6 -0.000173( 13) 2 0.000333( 19) 0 X 7 0.000000( 7) 1 -0.000077( 14) 6 0.000038( 20) 0 7 H 7 -0.000012( 8) 8 -0.000055( 15) 1 0.000277( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000333305 RMS 0.000127335 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 5 6 7 4 8 9 10 11 12 13 Trust test= 1.26D+00 RLast= 9.90D-03 DXMaxT set to 9.73D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.31717 hox 0.02920 0.05532 hcclh1 0.03752 -0.01291 0.26230 hcclh2 0.04304 -0.00461 -0.10985 0.26201 ocxcl 0.04405 -0.03196 0.03180 0.01248 0.23772 hoxc -0.07958 -0.03784 0.03265 -0.00543 0.15498 ccl 0.00484 0.00189 -0.01871 0.00233 -0.01441 ch1 0.00041 0.00001 0.00143 -0.00033 0.00016 ch2 0.00024 0.00005 0.00144 -0.00024 0.00045 ch3 -0.00093 0.00004 0.00288 0.00025 0.00291 ho 0.00016 0.00006 0.00048 0.00030 0.00006 hccl1 0.13267 0.00501 -0.04308 0.06182 0.05466 hccl2 -0.11184 0.00189 -0.01712 -0.06496 -0.07500 hccl3 -0.04091 -0.01907 0.07398 -0.00682 0.07682 CO -0.00351 0.00361 -0.00173 -0.00062 0.00476 hoxc ccl ch1 ch2 ch3 hoxc 0.16841 ccl -0.01855 0.21317 ch1 -0.00036 0.00695 0.35446 ch2 -0.00075 0.00624 -0.00081 0.35467 ch3 -0.00275 0.00473 -0.00076 -0.00062 0.35327 ho -0.00281 0.00048 -0.00006 -0.00002 0.00016 hccl1 -0.01510 0.06051 -0.00802 -0.00721 -0.00668 hccl2 -0.01972 0.06320 -0.00843 -0.00758 -0.00698 hccl3 0.09373 0.03613 -0.00758 -0.00669 -0.00455 CO -0.00060 0.00802 -0.00210 -0.00221 -0.00076 ho hccl1 hccl2 hccl3 CO ho 0.54758 hccl1 -0.00040 0.31496 hccl2 -0.00041 -0.03162 0.30729 hccl3 -0.00115 -0.01920 -0.02208 0.35108 CO 0.00093 -0.00302 -0.00277 -0.00116 0.01647 Eigenvalues --- 0.01146 0.01888 0.04363 0.11489 0.13522 Eigenvalues --- 0.13860 0.24452 0.33142 0.35120 0.35443 Eigenvalues --- 0.35539 0.36702 0.53256 0.54776 0.56895 RFO step: Lambda=-7.05825748D-07. Quartic linear search produced a step of 0.61274. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.74042 -0.00017 -0.00144 0.00064 -0.00080 1.73962 hox 1.33936 -0.00006 -0.00002 -0.00024 -0.00026 1.33911 hcclh1 2.07695 0.00008 0.00041 -0.00021 0.00020 2.07715 hcclh2 -2.10299 -0.00002 0.00022 -0.00015 0.00007 -2.10291 ocxcl 2.85730 0.00033 0.00274 -0.00120 0.00154 2.85883 hoxc 3.55135 0.00028 -0.00344 0.00322 -0.00022 3.55113 ccl 3.43619 -0.00007 -0.00048 -0.00017 -0.00065 3.43554 ch1 2.04588 0.00000 0.00004 0.00003 0.00007 2.04595 ch2 2.04578 0.00000 0.00004 0.00003 0.00006 2.04584 ch3 2.04987 -0.00001 -0.00004 0.00002 -0.00002 2.04985 ho 1.82090 -0.00001 -0.00003 0.00000 -0.00003 1.82087 hccl1 1.91713 -0.00003 0.00014 0.00007 0.00021 1.91734 hccl2 1.91641 -0.00005 0.00016 0.00000 0.00016 1.91657 hccl3 1.87822 0.00024 0.00036 0.00012 0.00048 1.87870 CO 5.01767 0.00010 0.00384 0.00198 0.00582 5.02349 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.005821 0.001800 NO RMS Displacement 0.001587 0.001200 NO Predicted change in Energy=-7.247023D-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 1.818007( 1) 3 3 H 1 1.082668( 2) 2 109.856( 9) 4 4 H 1 1.082614( 3) 2 109.811( 10) 3 119.012( 16) 0 5 5 H 1 1.084736( 4) 2 107.642( 11) 3 -120.488( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.658318( 6) 6 99.673( 13) 2 163.799( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963562( 8) 8 76.725( 15) 1 203.465( 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 1.818007 3 1 1.018305 0.000000 -0.367729 4 1 -0.493982 -0.890731 -0.366926 5 1 -0.524469 0.890794 -0.328741 6 -1 -1.000000 0.000000 0.000000 7 8 0.446669 -0.731142 -2.516461 8 -1 -0.539113 -0.778022 -2.677815 9 1 0.373109 -0.619525 -3.470705 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.818007 0.000000 3 H 1.082668 2.411304 0.000000 4 H 1.082614 2.410674 1.755111 0.000000 5 H 1.084736 2.382668 1.781905 1.782194 0.000000 6 X 1.000000 2.074886 2.051531 1.088159 1.061939 7 O 2.658318 4.418336 2.340595 2.351764 2.891350 8 X 2.840186 4.594386 2.892640 2.314077 2.881547 9 H 3.545252 5.337930 3.229326 3.234014 3.599812 6 7 8 9 6 X 0.000000 7 O 2.993325 0.000000 8 X 2.826381 1.000000 0.000000 9 H 3.783521 0.963562 1.218993 0.000000 Interatomic angles: Cl2-C1-H3=109.8556 Cl2-C1-H4=109.8114 H3-C1-H4=108.3031 Cl2-C1-H5=107.6415 H3-C1-H5=110.5988 H4-C1-H5=110.6297 Cl2-C1-X6= 90. H3-C1-X6=160.1444 H4-C1-X6= 62.8523 H5-C1-X6= 61.0858 Cl2-C1-O7=161.1977 H3-C1-O7= 61.3431 H4-C1-O7= 61.9357 H5-C1-O7= 91.1584 X6-C1-O7= 99.6731 C1-O7-X8= 90. C1-O7-H9=153.2266 X8-O7-H9= 76.7253 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 -0.136448 0.245034 -0.000007 2 17 1.651910 -0.081959 0.000052 3 1 -0.593541 -0.210525 -0.869318 4 1 -0.587911 -0.183881 0.885581 5 1 -0.273922 1.320901 -0.016227 6 8 -2.765974 -0.145161 -0.000613 7 1 -3.680627 0.157888 0.004022 ---------------------------------------------------------- Rotational constants (GHZ): 107.8699928 2.1659241 2.1513520 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.9811166480 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.317D-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) = -574.560837051 A.U. after 9 cycles Convg = 0.5909D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37160301 words. Actual scratch disk usage= 36698255 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 = 0.2240657602D-01 E2= -0.7391881603D-01 alpha-beta T2 = 0.1297385626D+00 E2= -0.4712065102D+00 beta-beta T2 = 0.2240657602D-01 E2= -0.7391881603D-01 ANorm= 0.1083767371D+01 E2 = -0.6190441422D+00 EUMP2 = -0.57517988119308D+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= 5.35D-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 0.000049872 -0.000051662 0.000080501 2 17 -0.000018195 0.000034310 -0.000031520 3 1 0.000002536 0.000041022 0.000014927 4 1 -0.000032111 0.000010219 0.000022805 5 1 0.000009928 -0.000032348 -0.000085337 6 8 0.000031310 -0.000159193 -0.000027638 7 1 -0.000043341 0.000157652 0.000026261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159193 RMS 0.000061969 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000032( 1) 3 H 1 -0.000003( 2) 2 -0.000030( 9) 4 H 1 -0.000001( 3) 2 -0.000048( 10) 3 0.000064( 16) 0 5 H 1 -0.000006( 4) 2 0.000187( 11) 3 -0.000015( 17) 0 X 1 0.000000( 5) 2 -0.000140( 12) 3 0.000031( 18) 0 6 O 1 0.000000( 6) 6 -0.000143( 13) 2 0.000284( 19) 0 X 7 0.000000( 7) 1 -0.000082( 14) 6 0.000038( 20) 0 7 H 7 -0.000004( 8) 8 -0.000060( 15) 1 0.000287( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000287481 RMS 0.000111287 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 5 6 7 4 8 9 10 11 12 13 14 Trust test= 1.35D+00 RLast= 6.15D-03 DXMaxT set to 9.73D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.31229 hox 0.02741 0.05473 hcclh1 0.03927 -0.01233 0.26168 hcclh2 0.04317 -0.00455 -0.10995 0.26209 ocxcl 0.05366 -0.02848 0.02837 0.01220 0.21880 hoxc -0.07726 -0.03803 0.03247 -0.00641 0.15089 ccl 0.00215 0.00088 -0.01761 0.00207 -0.00917 ch1 0.00061 0.00009 0.00134 -0.00029 -0.00023 ch2 0.00044 0.00011 0.00135 -0.00020 0.00005 ch3 -0.00096 -0.00004 0.00289 0.00028 0.00298 ho 0.00005 -0.00002 0.00053 0.00030 0.00028 hccl1 0.13325 0.00512 -0.04334 0.06207 0.05359 hccl2 -0.11165 0.00187 -0.01726 -0.06466 -0.07531 hccl3 -0.03614 -0.01772 0.07243 -0.00704 0.06767 CO 0.01254 0.01048 -0.00901 0.00152 -0.02704 hoxc ccl ch1 ch2 ch3 hoxc 0.18034 ccl -0.01411 0.21217 ch1 -0.00096 0.00695 0.35447 ch2 -0.00125 0.00624 -0.00080 0.35469 ch3 -0.00285 0.00458 -0.00074 -0.00059 0.35330 ho -0.00266 0.00035 -0.00005 -0.00001 0.00016 hccl1 -0.01776 0.06014 -0.00792 -0.00711 -0.00655 hccl2 -0.02266 0.06252 -0.00830 -0.00745 -0.00685 hccl3 0.09370 0.03957 -0.00788 -0.00695 -0.00447 CO -0.03573 0.01158 -0.00178 -0.00197 0.00008 ho hccl1 hccl2 hccl3 CO ho 0.54758 hccl1 -0.00035 0.31558 hccl2 -0.00037 -0.03090 0.30811 hccl3 -0.00096 -0.02016 -0.02278 0.34664 CO 0.00165 0.00096 0.00346 -0.02345 0.02190 Eigenvalues --- 0.01064 0.01911 0.04320 0.11487 0.13550 Eigenvalues --- 0.13879 0.24300 0.33151 0.35050 0.35438 Eigenvalues --- 0.35539 0.36634 0.52497 0.54769 0.56849 RFO step: Lambda=-5.43470786D-07. Quartic linear search produced a step of 0.83706. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.73962 -0.00014 -0.00067 0.00004 -0.00063 1.73899 hox 1.33911 -0.00006 -0.00021 0.00009 -0.00012 1.33899 hcclh1 2.07715 0.00006 0.00017 -0.00001 0.00016 2.07731 hcclh2 -2.10291 -0.00002 0.00006 -0.00002 0.00004 -2.10287 ocxcl 2.85883 0.00028 0.00129 -0.00006 0.00123 2.86006 hoxc 3.55113 0.00029 -0.00018 0.00142 0.00124 3.55237 ccl 3.43554 -0.00003 -0.00055 0.00028 -0.00026 3.43527 ch1 2.04595 0.00000 0.00006 -0.00004 0.00002 2.04597 ch2 2.04584 0.00000 0.00005 -0.00003 0.00003 2.04587 ch3 2.04985 -0.00001 -0.00002 0.00000 -0.00002 2.04984 ho 1.82087 0.00000 -0.00003 0.00002 -0.00001 1.82085 hccl1 1.91734 -0.00003 0.00018 -0.00010 0.00007 1.91742 hccl2 1.91657 -0.00005 0.00013 -0.00012 0.00002 1.91659 hccl3 1.87870 0.00019 0.00040 -0.00013 0.00027 1.87897 CO 5.02349 0.00000 0.00487 -0.00188 0.00300 5.02649 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.002998 0.001800 NO RMS Displacement 0.000917 0.001200 YES Predicted change in Energy=-5.276308D-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 1.817868( 1) 3 3 H 1 1.082680( 2) 2 109.860( 9) 4 4 H 1 1.082628( 3) 2 109.812( 10) 3 119.021( 16) 0 5 5 H 1 1.084728( 4) 2 107.657( 11) 3 -120.486( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.659905( 6) 6 99.637( 13) 2 163.870( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963555( 8) 8 76.718( 15) 1 203.536( 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 1.817868 3 1 1.018289 0.000000 -0.367809 4 1 -0.494132 -0.890656 -0.366947 5 1 -0.524381 0.890734 -0.329016 6 -1 -1.000000 0.000000 0.000000 7 8 0.445275 -0.728561 -2.519131 8 -1 -0.540614 -0.775069 -2.679943 9 1 0.370963 -0.614618 -3.473035 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.817868 0.000000 3 H 1.082680 2.411244 0.000000 4 H 1.082628 2.410571 1.755188 0.000000 5 H 1.084728 2.382749 1.781781 1.782050 0.000000 6 X 1.000000 2.074764 2.051529 1.088035 1.062013 7 O 2.659905 4.420253 2.342506 2.353860 2.891185 8 X 2.841671 4.596010 2.894283 2.316349 2.881323 9 H 3.546455 5.339384 3.230977 3.236104 3.598969 6 7 8 9 6 X 0.000000 7 O 2.994268 0.000000 8 X 2.827342 1.000000 0.000000 9 H 3.784081 0.963555 1.218898 0.000000 Interatomic angles: Cl2-C1-H3=109.8599 Cl2-C1-H4=109.8124 H3-C1-H4=108.3082 Cl2-C1-H5=107.6569 H3-C1-H5=110.5869 H4-C1-H5=110.6159 Cl2-C1-X6= 90. H3-C1-X6=160.1401 H4-C1-X6= 62.8437 H5-C1-X6= 61.0909 Cl2-C1-O7=161.276 H3-C1-O7= 61.3676 H4-C1-O7= 61.9701 H5-C1-O7= 91.0647 X6-C1-O7= 99.6368 C1-O7-X8= 90. C1-O7-H9=153.1624 X8-O7-H9= 76.7185 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 -0.136042 0.243983 0.000028 2 17 1.652432 -0.081601 0.000031 3 1 -0.592904 -0.211998 -0.869198 4 1 -0.587124 -0.185044 0.885774 5 1 -0.274637 1.319696 -0.016342 6 8 -2.767367 -0.144885 -0.000557 7 1 -3.681494 0.159736 0.003521 ---------------------------------------------------------- Rotational constants (GHZ): 108.1209627 2.1641852 2.1497382 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.9668575218 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.310D-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) = -574.560843629 A.U. after 9 cycles Convg = 0.5974D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37160301 words. Actual scratch disk usage= 36698255 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 = 0.2240560516D-01 E2= -0.7391679067D-01 alpha-beta T2 = 0.1297372930D+00 E2= -0.4712047393D+00 beta-beta T2 = 0.2240560516D-01 E2= -0.7391679067D-01 ANorm= 0.1083765890D+01 E2 = -0.6190383207D+00 EUMP2 = -0.57517988194943D+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= 3.43D-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 0.000051610 -0.000064359 0.000003041 2 17 -0.000016887 0.000034492 -0.000016092 3 1 0.000002192 0.000038774 0.000013718 4 1 -0.000028691 0.000009352 0.000020567 5 1 0.000009092 -0.000026840 -0.000071245 6 8 0.000026677 -0.000146199 0.000025587 7 1 -0.000043992 0.000154780 0.000024424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154780 RMS 0.000056352 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000016( 1) 3 H 1 -0.000003( 2) 2 -0.000028( 9) 4 H 1 -0.000002( 3) 2 -0.000044( 10) 3 0.000057( 16) 0 5 H 1 -0.000005( 4) 2 0.000156( 11) 3 -0.000011( 17) 0 X 1 0.000000( 5) 2 -0.000123( 12) 3 0.000029( 18) 0 6 O 1 -0.000053( 6) 6 -0.000126( 13) 2 0.000256( 19) 0 X 7 0.000000( 7) 1 -0.000083( 14) 6 0.000037( 20) 0 7 H 7 -0.000002( 8) 8 -0.000061( 15) 1 0.000282( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000282132 RMS 0.000102992 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 5 6 7 4 8 9 10 11 12 13 14 15 Trust test= 1.43D+00 RLast= 3.55D-03 DXMaxT set to 9.73D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.30032 hox 0.02311 0.05339 hcclh1 0.04356 -0.01098 0.26026 hcclh2 0.04299 -0.00448 -0.11001 0.26218 ocxcl 0.07748 -0.01998 0.01989 0.01252 0.17142 hoxc -0.05719 -0.03211 0.02620 -0.00679 0.11139 ccl -0.00120 -0.00057 -0.01619 0.00178 -0.00246 ch1 0.00068 0.00015 0.00127 -0.00024 -0.00038 ch2 0.00059 0.00020 0.00126 -0.00016 -0.00024 ch3 -0.00133 -0.00020 0.00302 0.00028 0.00374 ho -0.00021 -0.00014 0.00062 0.00030 0.00080 hccl1 0.13265 0.00510 -0.04333 0.06232 0.05477 hccl2 -0.11351 0.00142 -0.01685 -0.06440 -0.07164 hccl3 -0.02560 -0.01485 0.06928 -0.00732 0.04703 CO 0.03130 0.02130 -0.01881 0.00446 -0.06556 hoxc ccl ch1 ch2 ch3 hoxc 0.15240 ccl -0.00692 0.21155 ch1 -0.00133 0.00689 0.35449 ch2 -0.00171 0.00621 -0.00078 0.35470 ch3 -0.00224 0.00442 -0.00073 -0.00058 0.35330 ho -0.00217 0.00025 -0.00005 0.00000 0.00016 hccl1 -0.01832 0.05951 -0.00783 -0.00701 -0.00650 hccl2 -0.02130 0.06146 -0.00819 -0.00733 -0.00684 hccl3 0.07958 0.04354 -0.00810 -0.00721 -0.00413 CO -0.08721 0.01196 -0.00099 -0.00138 0.00088 ho hccl1 hccl2 hccl3 CO ho 0.54757 hccl1 -0.00034 0.31611 hccl2 -0.00039 -0.03038 0.30849 hccl3 -0.00070 -0.02065 -0.02234 0.33965 CO 0.00203 0.00762 0.01292 -0.05251 0.05770 Eigenvalues --- 0.00513 0.01770 0.04268 0.11484 0.13550 Eigenvalues --- 0.13890 0.23119 0.33000 0.34611 0.35425 Eigenvalues --- 0.35539 0.36430 0.49234 0.54761 0.56760 RFO step: Lambda=-1.04204458D-06. Quartic linear search produced a step of 3.15507. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.73899 -0.00013 -0.00200 0.00079 -0.00121 1.73778 hox 1.33899 -0.00006 -0.00037 0.00030 -0.00008 1.33891 hcclh1 2.07731 0.00006 0.00052 -0.00017 0.00034 2.07766 hcclh2 -2.10287 -0.00001 0.00014 -0.00001 0.00013 -2.10274 ocxcl 2.86006 0.00026 0.00388 -0.00151 0.00237 2.86244 hoxc 3.55237 0.00028 0.00391 -0.00120 0.00270 3.55507 ccl 3.43527 -0.00002 -0.00083 0.00080 -0.00003 3.43524 ch1 2.04597 0.00000 0.00007 -0.00008 -0.00001 2.04596 ch2 2.04587 0.00000 0.00008 -0.00008 0.00000 2.04588 ch3 2.04984 0.00000 -0.00005 0.00000 -0.00005 2.04979 ho 1.82085 0.00000 -0.00004 0.00003 -0.00001 1.82085 hccl1 1.91742 -0.00003 0.00024 -0.00024 0.00000 1.91742 hccl2 1.91659 -0.00004 0.00005 -0.00013 -0.00008 1.91651 hccl3 1.87897 0.00016 0.00085 -0.00065 0.00020 1.87917 CO 5.02649 -0.00005 0.00946 -0.00838 0.00108 5.02757 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.002702 0.001800 NO RMS Displacement 0.001025 0.001200 YES Predicted change in Energy=-1.623910D-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 1.817852( 1) 3 3 H 1 1.082677( 2) 2 109.860( 9) 4 4 H 1 1.082631( 3) 2 109.808( 10) 3 119.041( 16) 0 5 5 H 1 1.084702( 4) 2 107.668( 11) 3 -120.478( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.660476( 6) 6 99.567( 13) 2 164.006( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963551( 8) 8 76.714( 15) 1 203.690( 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 1.817852 3 1 1.018286 0.000000 -0.367808 4 1 -0.494454 -0.890512 -0.366869 5 1 -0.524217 0.890725 -0.329216 6 -1 -1.000000 0.000000 0.000000 7 8 0.442195 -0.722883 -2.521911 8 -1 -0.543896 -0.768681 -2.681686 9 1 0.366568 -0.604151 -3.475123 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.817852 0.000000 3 H 1.082677 2.411227 0.000000 4 H 1.082631 2.410499 1.755390 0.000000 5 H 1.084702 2.382875 1.781627 1.781883 0.000000 6 X 1.000000 2.074750 2.051526 1.087741 1.062141 7 O 2.660476 4.421724 2.344056 2.355762 2.888875 8 X 2.842205 4.597014 2.895740 2.318547 2.878911 9 H 3.546245 5.339940 3.231894 3.237993 3.595120 6 7 8 9 6 X 0.000000 7 O 2.993747 0.000000 8 X 2.826719 1.000000 0.000000 9 H 3.782722 0.963551 1.218834 0.000000 Interatomic angles: Cl2-C1-H3=109.8599 Cl2-C1-H4=109.8079 H3-C1-H4=108.3265 Cl2-C1-H5=107.6684 H3-C1-H5=110.5749 H4-C1-H5=110.6022 Cl2-C1-X6= 90. H3-C1-X6=160.1401 H4-C1-X6= 62.8247 H5-C1-X6= 61.1 Cl2-C1-O7=161.4268 H3-C1-O7= 61.4222 H4-C1-O7= 62.0433 H5-C1-O7= 90.9023 X6-C1-O7= 99.5675 C1-O7-X8= 90. C1-O7-H9=153.0269 X8-O7-H9= 76.7139 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 -0.136058 0.241867 0.000130 2 17 1.652921 -0.080843 -0.000021 3 1 -0.592284 -0.214973 -0.868975 4 1 -0.586223 -0.187481 0.886189 5 1 -0.276594 1.317297 -0.016518 6 8 -2.768346 -0.144382 -0.000431 7 1 -3.681432 0.163346 0.002333 ---------------------------------------------------------- Rotational constants (GHZ): 108.6212666 2.1628674 2.1486410 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.9581156236 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.296D-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) = -574.560851061 A.U. after 9 cycles Convg = 0.8465D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37160301 words. Actual scratch disk usage= 36698255 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 = 0.2240480594D-01 E2= -0.7391506610D-01 alpha-beta T2 = 0.1297355129D+00 E2= -0.4712021874D+00 beta-beta T2 = 0.2240480594D-01 E2= -0.7391506610D-01 ANorm= 0.1083764331D+01 E2 = -0.6190323196D+00 EUMP2 = -0.57517988338034D+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= 5.62D-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 0.000047145 -0.000065091 -0.000039834 2 17 -0.000013893 0.000030099 -0.000008098 3 1 0.000001670 0.000035841 0.000012511 4 1 -0.000025664 0.000008910 0.000019203 5 1 0.000008787 -0.000022498 -0.000061429 6 8 0.000025846 -0.000132747 0.000054118 7 1 -0.000043890 0.000145486 0.000023530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145486 RMS 0.000053888 ------------------------------------------------------------------------ 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 -0.000003( 2) 2 -0.000025( 9) 4 H 1 -0.000002( 3) 2 -0.000040( 10) 3 0.000052( 16) 0 5 H 1 -0.000004( 4) 2 0.000135( 11) 3 -0.000007( 17) 0 X 1 0.000000( 5) 2 -0.000104( 12) 3 0.000025( 18) 0 6 O 1 -0.000080( 6) 6 -0.000106( 13) 2 0.000222( 19) 0 X 7 0.000000( 7) 1 -0.000082( 14) 6 0.000032( 20) 0 7 H 7 -0.000002( 8) 8 -0.000062( 15) 1 0.000266( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000265653 RMS 0.000093567 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 5 6 7 4 8 9 10 11 12 13 14 15 16 Trust test= 8.81D-01 RLast= 3.97D-03 DXMaxT set to 9.73D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.27832 hox 0.01300 0.05183 hcclh1 0.05340 -0.00797 0.25657 hcclh2 0.04150 -0.00383 -0.11002 0.26267 ocxcl 0.12235 -0.00006 0.00014 0.01526 0.08004 hoxc -0.00540 -0.01493 0.00622 -0.00603 0.00726 ccl -0.00235 -0.00135 -0.01555 0.00157 -0.00007 ch1 0.00008 0.00008 0.00144 -0.00019 0.00080 ch2 0.00017 0.00019 0.00136 -0.00010 0.00058 ch3 -0.00222 -0.00062 0.00341 0.00023 0.00555 ho -0.00058 -0.00026 0.00076 0.00030 0.00155 hccl1 0.12771 0.00478 -0.04208 0.06290 0.06444 hccl2 -0.12120 0.00033 -0.01462 -0.06380 -0.05647 hccl3 -0.00063 -0.01109 0.06184 -0.00894 -0.00217 CO 0.01007 0.02608 -0.01635 0.00900 -0.02568 hoxc ccl ch1 ch2 ch3 hoxc 0.04295 ccl -0.00372 0.21150 ch1 -0.00036 0.00684 0.35449 ch2 -0.00112 0.00616 -0.00078 0.35471 ch3 -0.00016 0.00436 -0.00075 -0.00059 0.35327 ho -0.00142 0.00022 -0.00005 0.00000 0.00015 hccl1 -0.01085 0.05905 -0.00782 -0.00696 -0.00667 hccl2 -0.00837 0.06083 -0.00822 -0.00731 -0.00712 hccl3 0.03665 0.04553 -0.00793 -0.00720 -0.00313 CO -0.06693 0.00924 -0.00058 -0.00087 0.00006 ho hccl1 hccl2 hccl3 CO ho 0.54757 hccl1 -0.00037 0.31637 hccl2 -0.00046 -0.03042 0.30789 hccl3 -0.00042 -0.02000 -0.01984 0.32992 CO 0.00192 0.01219 0.01706 -0.06277 0.10420 Eigenvalues --- -0.00398 0.01516 0.04067 0.11193 0.12593 Eigenvalues --- 0.13894 0.15397 0.31426 0.33674 0.35416 Eigenvalues --- 0.35539 0.36157 0.43295 0.54759 0.56705 RFO step: Lambda=-3.98555095D-03. Quartic linear search produced a step of 12.36910. Maximum step size ( 0.097) 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 1.73778 -0.00011 -0.01497 0.01889 0.00392 1.74170 hox 1.33891 -0.00006 -0.00098 0.00171 0.00073 1.33964 hcclh1 2.07766 0.00005 0.00427 -0.00637 -0.00210 2.07555 hcclh2 -2.10274 -0.00001 0.00163 -0.00286 -0.00123 -2.10397 ocxcl 2.86244 0.00022 0.02935 -0.03704 -0.00768 2.85475 hoxc 3.55507 0.00027 0.03342 -0.06805 -0.03464 3.52043 ccl 3.43524 -0.00001 -0.00037 0.00158 0.00120 3.43645 ch1 2.04596 0.00000 -0.00007 -0.00015 -0.00022 2.04574 ch2 2.04588 0.00000 0.00005 -0.00035 -0.00030 2.04557 ch3 2.04979 0.00000 -0.00061 0.00069 0.00008 2.04987 ho 1.82085 0.00000 -0.00009 0.00015 0.00005 1.82090 hccl1 1.91742 -0.00003 0.00000 -0.00098 -0.00098 1.91644 hccl2 1.91651 -0.00004 -0.00095 0.00040 -0.00055 1.91596 hccl3 1.87917 0.00013 0.00248 -0.00220 0.00028 1.87945 CO 5.02757 -0.00008 0.01335 -0.05517 -0.04182 4.98575 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.041817 0.001800 NO RMS Displacement 0.014218 0.001200 NO Predicted change in Energy=-1.297676D-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 1.818489( 1) 3 3 H 1 1.082561( 2) 2 109.804( 9) 4 4 H 1 1.082470( 3) 2 109.777( 10) 3 118.921( 16) 0 5 5 H 1 1.084744( 4) 2 107.685( 11) 3 -120.548( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.638347( 6) 6 99.792( 13) 2 163.565( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963579( 8) 8 76.756( 15) 1 201.706( 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 1.818489 3 1 1.018536 0.000000 -0.366776 4 1 -0.492603 -0.891594 -0.366257 5 1 -0.525284 0.890035 -0.329521 6 -1 -1.000000 0.000000 0.000000 7 8 0.448716 -0.735574 -2.493684 8 -1 -0.536716 -0.783692 -2.656810 9 1 0.379385 -0.656435 -3.451502 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.818489 0.000000 3 H 1.082561 2.410974 0.000000 4 H 1.082470 2.410542 1.754559 0.000000 5 H 1.084744 2.383701 1.782394 1.782307 0.000000 6 X 1.000000 2.075308 2.051587 1.089282 1.061180 7 O 2.638347 4.397414 2.321531 2.331602 2.876610 8 X 2.821503 4.574991 2.877019 2.293518 2.866665 9 H 3.533795 5.324251 3.217912 3.214717 3.599551 6 7 8 9 6 X 0.000000 7 O 2.976291 0.000000 8 X 2.808460 1.000000 0.000000 9 H 3.774451 0.963579 1.219414 0.000000 Interatomic angles: Cl2-C1-H3=109.804 Cl2-C1-H4=109.7766 H3-C1-H4=108.2717 Cl2-C1-H5=107.6846 H3-C1-H5=110.6517 H4-C1-H5=110.6506 Cl2-C1-X6= 90. H3-C1-X6=160.196 H4-C1-X6= 62.9304 H5-C1-X6= 61.0369 Cl2-C1-O7=160.9386 H3-C1-O7= 61.2988 H4-C1-O7= 61.833 H5-C1-O7= 91.3749 X6-C1-O7= 99.7921 C1-O7-X8= 90. C1-O7-H9=154.7403 X8-O7-H9= 76.7558 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 -0.141331 0.248599 -0.001022 2 17 1.646647 -0.083112 0.000536 3 1 -0.598226 -0.207499 -0.870022 4 1 -0.593983 -0.179238 0.884305 5 1 -0.276816 1.324715 -0.017998 6 8 -2.750349 -0.143704 -0.001806 7 1 -3.673197 0.132969 0.015185 ---------------------------------------------------------- Rotational constants (GHZ): 107.3857694 2.1847574 2.1697215 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 89.1694556422 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.328D-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) = -574.560760881 A.U. after 11 cycles Convg = 0.6166D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702810 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 = 0.2241153841D-01 E2= -0.7394015955D-01 alpha-beta T2 = 0.1297213151D+00 E2= -0.4712136153D+00 beta-beta T2 = 0.2241153841D-01 E2= -0.7394015955D-01 ANorm= 0.1083763993D+01 E2 = -0.6190939344D+00 EUMP2 = -0.57517985481563D+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= 2.72D-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 -0.000005675 -0.000049805 0.000443278 2 17 -0.000071789 0.000144868 0.000045448 3 1 -0.000005180 0.000083111 0.000035316 4 1 -0.000022408 0.000004134 0.000048779 5 1 0.000017290 0.000015231 0.000034384 6 8 0.000155879 -0.000493994 -0.000623930 7 1 -0.000068118 0.000296454 0.000016727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623930 RMS 0.000217171 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000045( 1) 3 H 1 -0.000017( 2) 2 -0.000064( 9) 4 H 1 -0.000010( 3) 2 -0.000099( 10) 3 0.000042( 16) 0 5 H 1 -0.000006( 4) 2 -0.000070( 11) 3 0.000044( 17) 0 X 1 0.000000( 5) 2 -0.000227( 12) 3 0.000074( 18) 0 6 O 1 0.000644( 6) 6 -0.000239( 13) 2 0.000452( 19) 0 X 7 0.000000( 7) 1 -0.000128( 14) 6 0.000084( 20) 0 7 H 7 0.000013( 8) 8 -0.000088( 15) 1 0.000533( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000643910 RMS 0.000226052 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 5 6 7 4 8 9 10 11 12 13 14 15 17 16 Trust test=-2.20D+00 RLast= 5.51D-02 DXMaxT set to 5.00D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.27912 hox 0.01256 0.05082 hcclh1 0.05323 -0.00791 0.25687 hcclh2 0.04114 -0.00427 -0.10993 0.26249 ocxcl 0.12098 0.00113 0.00036 0.01608 0.08226 hoxc -0.00372 -0.00720 0.00268 -0.00292 0.00173 ccl -0.00174 -0.00033 -0.01623 0.00191 -0.00144 ch1 -0.00001 -0.00010 0.00152 -0.00026 0.00102 ch2 0.00007 0.00003 0.00143 -0.00016 0.00079 ch3 -0.00220 -0.00069 0.00342 0.00021 0.00554 ho -0.00055 -0.00023 0.00072 0.00031 0.00150 hccl1 0.12741 0.00427 -0.04211 0.06269 0.06521 hccl2 -0.12157 -0.00046 -0.01459 -0.06413 -0.05549 hccl3 0.00012 -0.00990 0.06241 -0.00828 -0.00411 CO 0.00096 0.01247 -0.00908 0.00384 -0.00539 hoxc ccl ch1 ch2 ch3 hoxc 0.01640 ccl -0.00565 0.21161 ch1 0.00026 0.00689 0.35447 ch2 -0.00054 0.00620 -0.00079 0.35470 ch3 -0.00002 0.00437 -0.00075 -0.00059 0.35328 ho -0.00128 0.00024 -0.00005 0.00000 0.00015 hccl1 -0.00669 0.05968 -0.00793 -0.00705 -0.00668 hccl2 -0.00275 0.06164 -0.00837 -0.00743 -0.00715 hccl3 0.01929 0.04295 -0.00753 -0.00686 -0.00302 CO -0.01446 0.01153 -0.00181 -0.00186 -0.00037 ho hccl1 hccl2 hccl3 CO ho 0.54757 hccl1 -0.00034 0.31617 hccl2 -0.00042 -0.03077 0.30733 hccl3 -0.00056 -0.01959 -0.01899 0.32972 CO 0.00179 0.00374 0.00572 -0.03173 0.03731 Eigenvalues --- 0.00885 0.01894 0.02933 0.05913 0.11641 Eigenvalues --- 0.13895 0.14072 0.30656 0.33555 0.35415 Eigenvalues --- 0.35539 0.36094 0.42063 0.54759 0.56697 RFO step: Lambda=-8.27564949D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.74170 -0.00024 0.00000 -0.00677 -0.00677 1.73493 hox 1.33964 -0.00009 0.00000 -0.00033 -0.00033 1.33932 hcclh1 2.07555 0.00004 0.00000 0.00267 0.00267 2.07822 hcclh2 -2.10397 0.00004 0.00000 0.00134 0.00134 -2.10263 ocxcl 2.85475 0.00045 0.00000 0.01325 0.01325 2.86800 hoxc 3.52043 0.00053 0.00000 0.03896 0.03896 3.55940 ccl 3.43645 0.00005 0.00000 -0.00020 -0.00020 3.43624 ch1 2.04574 -0.00002 0.00000 0.00005 0.00005 2.04579 ch2 2.04557 -0.00001 0.00000 0.00016 0.00016 2.04573 ch3 2.04987 -0.00001 0.00000 -0.00025 -0.00025 2.04962 ho 1.82090 0.00001 0.00000 -0.00003 -0.00003 1.82087 hccl1 1.91644 -0.00006 0.00000 0.00050 0.00050 1.91694 hccl2 1.91596 -0.00010 0.00000 -0.00013 -0.00013 1.91583 hccl3 1.87945 -0.00007 0.00000 -0.00002 -0.00002 1.87943 CO 4.98575 0.00064 0.00000 0.02741 0.02741 5.01316 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.038962 0.001800 NO RMS Displacement 0.012910 0.001200 NO Predicted change in Energy=-1.578638D-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 1.818381( 1) 3 3 H 1 1.082587( 2) 2 109.833( 9) 4 4 H 1 1.082554( 3) 2 109.769( 10) 3 119.073( 16) 0 5 5 H 1 1.084614( 4) 2 107.683( 11) 3 -120.472( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.652851( 6) 6 99.404( 13) 2 164.324( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963562( 8) 8 76.737( 15) 1 203.938( 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 1.818381 3 1 1.018375 0.000000 -0.367295 4 1 -0.495042 -0.890388 -0.366149 5 1 -0.524034 0.890636 -0.329458 6 -1 -1.000000 0.000000 0.000000 7 8 0.433467 -0.707149 -2.519854 8 -1 -0.553093 -0.751298 -2.677174 9 1 0.355442 -0.579016 -3.471666 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.818381 0.000000 3 H 1.082587 2.411279 0.000000 4 H 1.082554 2.410400 1.755911 0.000000 5 H 1.084614 2.383496 1.781486 1.781638 0.000000 6 X 1.000000 2.075213 2.051522 1.087124 1.062223 7 O 2.652851 4.416813 2.340019 2.352478 2.875337 8 X 2.835069 4.591336 2.893009 2.315934 2.865059 9 H 3.537522 5.333497 3.226741 3.234889 3.578663 6 7 8 9 6 X 0.000000 7 O 2.984050 0.000000 8 X 2.816280 1.000000 0.000000 9 H 3.771597 0.963562 1.219154 0.000000 Interatomic angles: Cl2-C1-H3=109.8327 Cl2-C1-H4=109.7689 H3-C1-H4=108.3859 Cl2-C1-H5=107.6833 H3-C1-H5=110.5753 H4-C1-H5=110.592 Cl2-C1-X6= 90. H3-C1-X6=160.1673 H4-C1-X6= 62.7876 H5-C1-X6= 61.1085 Cl2-C1-O7=161.7806 H3-C1-O7= 61.5774 H4-C1-O7= 62.2383 H5-C1-O7= 90.5333 X6-C1-O7= 99.4041 C1-O7-X8= 90. C1-O7-H9=152.8237 X8-O7-H9= 76.7372 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 -0.138735 0.236639 0.000325 2 17 1.652068 -0.078852 -0.000129 3 1 -0.592809 -0.222585 -0.868538 4 1 -0.586141 -0.193868 0.887125 5 1 -0.283935 1.311352 -0.016877 6 8 -2.764279 -0.143015 -0.000163 7 1 -3.675627 0.169869 -0.000164 ---------------------------------------------------------- Rotational constants (GHZ): 109.8943634 2.1673867 2.1536123 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 89.0125865435 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.258D-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) = -574.560844856 A.U. after 11 cycles Convg = 0.7888D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702825 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 = 0.2240633870D-01 E2= -0.7392013316D-01 alpha-beta T2 = 0.1297293621D+00 E2= -0.4712005733D+00 beta-beta T2 = 0.2240633870D-01 E2= -0.7392013316D-01 ANorm= 0.1083762907D+01 E2 = -0.6190408396D+00 EUMP2 = -0.57517988569556D+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= 3.11D-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 0.000012428 -0.000047578 0.000109144 2 17 -0.000019636 0.000044655 0.000006319 3 1 0.000002281 0.000042102 0.000013526 4 1 -0.000025063 0.000008596 0.000018680 5 1 0.000013461 -0.000009400 -0.000030030 6 8 0.000059649 -0.000164250 -0.000139199 7 1 -0.000043120 0.000125875 0.000021559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164250 RMS 0.000065106 ------------------------------------------------------------------------ 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 -0.000002( 2) 2 -0.000028( 9) 4 H 1 -0.000002( 3) 2 -0.000039( 10) 3 0.000050( 16) 0 5 H 1 -0.000005( 4) 2 0.000068( 11) 3 0.000013( 17) 0 X 1 0.000000( 5) 2 -0.000098( 12) 3 0.000017( 18) 0 6 O 1 0.000125( 6) 6 -0.000099( 13) 2 0.000206( 19) 0 X 7 0.000000( 7) 1 -0.000080( 14) 6 0.000024( 20) 0 7 H 7 -0.000001( 8) 8 -0.000063( 15) 1 0.000231( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000230801 RMS 0.000085029 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 5 6 7 4 8 9 10 11 12 13 14 15 17 16 18 Trust test= 1.47D-01 RLast= 1.64D-02 DXMaxT set to 5.00D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.27959 hox 0.00717 0.05168 hcclh1 0.05595 -0.00695 0.25561 hcclh2 0.03868 -0.00363 -0.10963 0.26290 ocxcl 0.12033 0.01151 -0.00494 0.02081 0.08300 hoxc 0.00051 -0.00480 0.00005 -0.00211 -0.00692 ccl -0.00266 0.00009 -0.01624 0.00211 0.00023 ch1 -0.00028 -0.00018 0.00163 -0.00028 0.00155 ch2 -0.00011 -0.00003 0.00151 -0.00017 0.00116 ch3 -0.00222 -0.00088 0.00352 0.00012 0.00559 ho -0.00071 -0.00022 0.00075 0.00033 0.00180 hccl1 0.12320 0.00462 -0.04117 0.06308 0.07333 hccl2 -0.12637 -0.00035 -0.01338 -0.06382 -0.04620 hccl3 0.01379 -0.00994 0.05875 -0.00895 -0.03053 CO -0.00390 0.00320 -0.00258 0.00011 0.00520 hoxc ccl ch1 ch2 ch3 hoxc 0.01265 ccl -0.00523 0.21176 ch1 0.00038 0.00687 0.35447 ch2 -0.00043 0.00619 -0.00080 0.35469 ch3 0.00014 0.00434 -0.00076 -0.00060 0.35328 ho -0.00114 0.00027 -0.00006 -0.00001 0.00014 hccl1 -0.00500 0.05988 -0.00799 -0.00710 -0.00683 hccl2 -0.00050 0.06184 -0.00846 -0.00749 -0.00732 hccl3 0.01072 0.04235 -0.00725 -0.00665 -0.00255 CO -0.00194 0.00989 -0.00228 -0.00222 -0.00054 ho hccl1 hccl2 hccl3 CO ho 0.54757 hccl1 -0.00034 0.31618 hccl2 -0.00043 -0.03096 0.30685 hccl3 -0.00056 -0.01888 -0.01745 0.32378 CO 0.00146 -0.00292 -0.00246 -0.00554 0.01740 Eigenvalues --- 0.00843 0.01298 0.02359 0.05148 0.11594 Eigenvalues --- 0.13899 0.13919 0.30392 0.33501 0.35415 Eigenvalues --- 0.35539 0.36067 0.41716 0.54759 0.56693 RFO step: Lambda=-1.16202110D-05. Quartic linear search produced a step of 0.21415. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.73493 -0.00010 -0.00061 -0.00839 -0.00900 1.72593 hox 1.33932 -0.00006 0.00009 -0.00100 -0.00092 1.33840 hcclh1 2.07822 0.00005 0.00012 0.00273 0.00285 2.08107 hcclh2 -2.10263 0.00001 0.00002 0.00122 0.00124 -2.10139 ocxcl 2.86800 0.00021 0.00119 0.01651 0.01770 2.88570 hoxc 3.55940 0.00023 0.00093 0.02738 0.02830 3.58770 ccl 3.43624 0.00001 0.00021 0.00067 0.00088 3.43712 ch1 2.04579 0.00000 -0.00004 -0.00011 -0.00015 2.04564 ch2 2.04573 0.00000 -0.00003 -0.00002 -0.00005 2.04568 ch3 2.04962 -0.00001 -0.00004 -0.00038 -0.00042 2.04920 ho 1.82087 0.00000 0.00000 -0.00003 -0.00003 1.82084 hccl1 1.91694 -0.00003 -0.00010 -0.00021 -0.00031 1.91664 hccl2 1.91583 -0.00004 -0.00015 -0.00076 -0.00091 1.91492 hccl3 1.87943 0.00007 0.00006 0.00064 0.00070 1.88012 CO 5.01316 0.00012 -0.00309 0.00620 0.00312 5.01628 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.028304 0.001800 NO RMS Displacement 0.009011 0.001200 NO Predicted change in Energy=-5.876720D-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 1.818848( 1) 3 3 H 1 1.082509( 2) 2 109.815( 9) 4 4 H 1 1.082526( 3) 2 109.717( 10) 3 119.237( 16) 0 5 5 H 1 1.084392( 4) 2 107.723( 11) 3 -120.401( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.654501( 6) 6 98.888( 13) 2 165.338( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963548( 8) 8 76.685( 15) 1 205.560( 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 1.818848 3 1 1.018414 0.000000 -0.366956 4 1 -0.497729 -0.889240 -0.365214 5 1 -0.522706 0.890906 -0.330108 6 -1 -1.000000 0.000000 0.000000 7 8 0.410151 -0.663817 -2.537223 8 -1 -0.577840 -0.702926 -2.686703 9 1 0.321601 -0.492648 -3.481302 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.818848 0.000000 3 H 1.082509 2.411412 0.000000 4 H 1.082526 2.410106 1.757680 0.000000 5 H 1.084392 2.384313 1.780484 1.780667 0.000000 6 X 1.000000 2.075623 2.051500 1.084622 1.063247 7 O 2.654501 4.425408 2.349616 2.364886 2.856351 8 X 2.836614 4.596520 2.902302 2.330331 2.845501 9 H 3.530664 5.332703 3.229148 3.246320 3.543599 6 7 8 9 6 X 0.000000 7 O 2.977697 0.000000 8 X 2.809039 1.000000 0.000000 9 H 3.756167 0.963548 1.218441 0.000000 Interatomic angles: Cl2-C1-H3=109.8152 Cl2-C1-H4=109.7168 H3-C1-H4=108.5539 Cl2-C1-H5=107.7231 H3-C1-H5=110.5052 H4-C1-H5=110.5209 Cl2-C1-X6= 90. H3-C1-X6=160.1848 H4-C1-X6= 62.6268 H5-C1-X6= 61.1822 Cl2-C1-O7=162.9051 H3-C1-O7= 62.0064 H4-C1-O7= 62.8162 H5-C1-O7= 89.3676 X6-C1-O7= 98.8885 C1-O7-X8= 90. C1-O7-H9=151.388 X8-O7-H9= 76.6848 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 -0.139918 0.220562 0.001614 2 17 1.655077 -0.073030 -0.000726 3 1 -0.588857 -0.243938 -0.867016 4 1 -0.579828 -0.213535 0.890379 5 1 -0.299016 1.293069 -0.016298 6 8 -2.769824 -0.139952 0.000893 7 1 -3.670510 0.202152 -0.011552 ---------------------------------------------------------- Rotational constants (GHZ): 113.5263896 2.1599271 2.1476497 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.9630012269 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.167D-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) = -574.560889220 A.U. after 11 cycles Convg = 0.4946D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702811 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 = 0.2240257970D-01 E2= -0.7390953309D-01 alpha-beta T2 = 0.1297217229D+00 E2= -0.4711834598D+00 beta-beta T2 = 0.2240257970D-01 E2= -0.7390953309D-01 ANorm= 0.1083755915D+01 E2 = -0.6190025260D+00 EUMP2 = -0.57517989174576D+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= 4.11D-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 -0.000030215 -0.000003648 0.000015844 2 17 0.000008305 -0.000005167 -0.000003514 3 1 0.000004447 0.000006263 -0.000001359 4 1 -0.000004084 0.000002866 -0.000000657 5 1 0.000007090 0.000008660 -0.000007698 6 8 0.000041740 -0.000020976 -0.000004776 7 1 -0.000027283 0.000012003 0.000002160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041740 RMS 0.000014887 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.000004( 1) 3 H 1 0.000005( 2) 2 0.000000( 9) 4 H 1 0.000000( 3) 2 0.000002( 10) 3 0.000010( 16) 0 5 H 1 0.000006( 4) 2 0.000013( 11) 3 0.000020( 17) 0 X 1 0.000000( 5) 2 0.000018( 12) 3 -0.000018( 18) 0 6 O 1 0.000007( 6) 6 0.000022( 13) 2 -0.000018( 19) 0 X 7 0.000000( 7) 1 -0.000046( 14) 6 -0.000015( 20) 0 7 H 7 0.000003( 8) 8 -0.000048( 15) 1 0.000025( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000047868 RMS 0.000018887 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 5 6 7 4 8 9 10 11 12 13 14 15 17 16 18 19 Trust test= 1.03D+00 RLast= 3.49D-02 DXMaxT set to 7.07D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.27933 hox 0.00811 0.05075 hcclh1 0.05553 -0.00701 0.25589 hcclh2 0.03962 -0.00403 -0.10983 0.26262 ocxcl 0.12110 0.00973 -0.00424 0.01898 0.08099 hoxc -0.00073 -0.00176 -0.00098 -0.00117 -0.00490 ccl -0.00230 -0.00041 -0.01610 0.00183 -0.00046 ch1 -0.00017 -0.00016 0.00157 -0.00027 0.00134 ch2 -0.00008 0.00001 0.00147 -0.00015 0.00111 ch3 -0.00217 -0.00081 0.00346 0.00017 0.00549 ho -0.00065 -0.00022 0.00072 0.00032 0.00168 hccl1 0.12419 0.00447 -0.04164 0.06303 0.07144 hccl2 -0.12519 -0.00056 -0.01391 -0.06388 -0.04844 hccl3 0.01049 -0.00851 0.05962 -0.00842 -0.02440 CO -0.00405 0.00524 -0.00373 0.00150 0.00602 hoxc ccl ch1 ch2 ch3 hoxc 0.01041 ccl -0.00458 0.21170 ch1 0.00043 0.00684 0.35447 ch2 -0.00037 0.00617 -0.00079 0.35470 ch3 0.00004 0.00435 -0.00076 -0.00059 0.35329 ho -0.00110 0.00026 -0.00006 0.00000 0.00015 hccl1 -0.00328 0.05947 -0.00793 -0.00703 -0.00674 hccl2 0.00145 0.06140 -0.00839 -0.00741 -0.00722 hccl3 0.00481 0.04352 -0.00740 -0.00679 -0.00278 CO -0.00223 0.00979 -0.00198 -0.00207 -0.00051 ho hccl1 hccl2 hccl3 CO ho 0.54758 hccl1 -0.00032 0.31664 hccl2 -0.00041 -0.03047 0.30738 hccl3 -0.00059 -0.01948 -0.01809 0.32285 CO 0.00146 0.00002 0.00065 -0.01139 0.01771 Eigenvalues --- 0.00830 0.01146 0.02313 0.05003 0.11587 Eigenvalues --- 0.13889 0.13902 0.30347 0.33487 0.35415 Eigenvalues --- 0.35539 0.36061 0.41660 0.54759 0.56692 RFO step: Lambda=-1.28313626D-07. Quartic linear search produced a step of 0.02685. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.72593 0.00002 -0.00024 0.00084 0.00060 1.72652 hox 1.33840 -0.00005 -0.00002 -0.00092 -0.00094 1.33746 hcclh1 2.08107 0.00001 0.00008 -0.00016 -0.00008 2.08099 hcclh2 -2.10139 0.00002 0.00003 0.00000 0.00003 -2.10136 ocxcl 2.88570 -0.00002 0.00048 -0.00143 -0.00095 2.88474 hoxc 3.58770 0.00002 0.00076 0.00132 0.00208 3.58978 ccl 3.43712 0.00000 0.00002 -0.00010 -0.00007 3.43705 ch1 2.04564 0.00000 0.00000 0.00003 0.00003 2.04567 ch2 2.04568 0.00000 0.00000 0.00002 0.00002 2.04569 ch3 2.04920 0.00001 -0.00001 0.00005 0.00004 2.04924 ho 1.82084 0.00000 0.00000 0.00001 0.00001 1.82085 hccl1 1.91664 0.00000 -0.00001 0.00003 0.00002 1.91666 hccl2 1.91492 0.00000 -0.00002 0.00013 0.00010 1.91502 hccl3 1.88012 0.00001 0.00002 -0.00004 -0.00003 1.88010 CO 5.01628 0.00001 0.00008 0.00132 0.00141 5.01769 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002077 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-6.829063D-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 1.818809( 1) 3 3 H 1 1.082523( 2) 2 109.817( 9) 4 4 H 1 1.082535( 3) 2 109.723( 10) 3 119.232( 16) 0 5 5 H 1 1.084413( 4) 2 107.722( 11) 3 -120.399( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.655246( 6) 6 98.923( 13) 2 165.284( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963552( 8) 8 76.631( 15) 1 205.679( 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 1.818809 3 1 1.018419 0.000000 -0.366985 4 1 -0.497641 -0.889255 -0.365323 5 1 -0.522694 0.890946 -0.330088 6 -1 -1.000000 0.000000 0.000000 7 8 0.411828 -0.666362 -2.537063 8 -1 -0.576070 -0.705763 -2.687075 9 1 0.322764 -0.494272 -3.480931 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.818809 0.000000 3 H 1.082523 2.411405 0.000000 4 H 1.082535 2.410156 1.757616 0.000000 5 H 1.084413 2.384272 1.780498 1.780726 0.000000 6 X 1.000000 2.075588 2.051510 1.084712 1.063280 7 O 2.655246 4.425750 2.349730 2.365010 2.858196 8 X 2.837311 4.597059 2.902295 2.330312 2.847406 9 H 3.530632 5.332516 3.228761 3.245934 3.544212 6 7 8 9 6 X 0.000000 7 O 2.978924 0.000000 8 X 2.810372 1.000000 0.000000 9 H 3.756447 0.963552 1.217719 0.000000 Interatomic angles: Cl2-C1-H3=109.8165 Cl2-C1-H4=109.7228 H3-C1-H4=108.5464 Cl2-C1-H5=107.7217 H3-C1-H5=110.5039 H4-C1-H5=110.5241 Cl2-C1-X6= 90. H3-C1-X6=160.1835 H4-C1-X6= 62.6323 H5-C1-X6= 61.1835 Cl2-C1-O7=162.8412 H3-C1-O7= 61.9764 H4-C1-O7= 62.7868 H5-C1-O7= 89.4329 X6-C1-O7= 98.9226 C1-O7-X8= 90. C1-O7-H9=151.2603 X8-O7-H9= 76.6308 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 -0.139682 0.221398 0.001641 2 17 1.655090 -0.073314 -0.000731 3 1 -0.588961 -0.242846 -0.866967 4 1 -0.579960 -0.212434 0.890363 5 1 -0.298082 1.294029 -0.016333 6 8 -2.770150 -0.140496 0.000888 7 1 -3.670242 0.203178 -0.011588 ---------------------------------------------------------- Rotational constants (GHZ): 113.2728886 2.1596741 2.1473067 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.9585005146 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.173D-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) = -574.560884610 A.U. after 9 cycles Convg = 0.3593D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37164956 words. Actual scratch disk usage= 36702811 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 = 0.2240323862D-01 E2= -0.7391022755D-01 alpha-beta T2 = 0.1297248279D+00 E2= -0.4711867659D+00 beta-beta T2 = 0.2240323862D-01 E2= -0.7391022755D-01 ANorm= 0.1083757955D+01 E2 = -0.6190072210D+00 EUMP2 = -0.57517989183095D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012335 -0.000007581 -0.000005136 2 17 0.000003280 -0.000003790 0.000000759 3 1 0.000000016 0.000002742 0.000000019 4 1 -0.000004376 0.000003740 0.000003951 5 1 0.000005664 0.000002845 -0.000007214 6 8 0.000027722 0.000002618 0.000006600 7 1 -0.000019971 -0.000000575 0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027722 RMS 0.000008808 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000001( 1) 3 H 1 0.000000( 2) 2 0.000000( 9) 4 H 1 -0.000002( 3) 2 -0.000007( 10) 3 0.000011( 16) 0 5 H 1 0.000002( 4) 2 0.000014( 11) 3 0.000012( 17) 0 X 1 0.000000( 5) 2 0.000007( 12) 3 -0.000018( 18) 0 6 O 1 -0.000007( 6) 6 0.000012( 13) 2 0.000000( 19) 0 X 7 0.000000( 7) 1 -0.000033( 14) 6 -0.000015( 20) 0 7 H 7 0.000001( 8) 8 -0.000036( 15) 1 0.000002( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000036359 RMS 0.000013334 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 6 7 4 8 9 10 11 12 13 14 15 17 16 18 19 20 Trust test= 1.25D+00 RLast= 2.91D-03 DXMaxT set to 7.07D-02 The second derivative matrix: ocx hox hcclh1 hcclh2 ocxcl ocx 0.27850 hox 0.01017 0.04665 hcclh1 0.05510 -0.00666 0.25611 hcclh2 0.03947 -0.00335 -0.10987 0.26247 ocxcl 0.12196 0.00739 -0.00347 0.01908 0.08027 hoxc -0.00251 0.00373 -0.00270 -0.00267 -0.00455 ccl -0.00216 -0.00072 -0.01599 0.00178 -0.00064 ch1 -0.00018 -0.00009 0.00154 -0.00028 0.00133 ch2 -0.00003 -0.00007 0.00144 -0.00015 0.00100 ch3 -0.00226 -0.00059 0.00341 0.00016 0.00559 ho -0.00066 -0.00015 0.00070 0.00032 0.00168 hccl1 0.12448 0.00471 -0.04192 0.06304 0.07082 hccl2 -0.12473 -0.00055 -0.01427 -0.06391 -0.04939 hccl3 0.00900 -0.00746 0.06002 -0.00815 -0.02170 CO -0.00443 0.00715 -0.00432 0.00007 0.00513 hoxc ccl ch1 ch2 ch3 hoxc 0.01016 ccl -0.00462 0.21149 ch1 0.00044 0.00685 0.35447 ch2 -0.00003 0.00617 -0.00079 0.35471 ch3 -0.00021 0.00436 -0.00076 -0.00059 0.35328 ho -0.00119 0.00025 -0.00005 0.00000 0.00015 hccl1 -0.00290 0.05948 -0.00792 -0.00700 -0.00669 hccl2 0.00281 0.06135 -0.00837 -0.00737 -0.00716 hccl3 0.00171 0.04426 -0.00749 -0.00687 -0.00294 CO -0.00114 0.00957 -0.00202 -0.00190 -0.00063 ho hccl1 hccl2 hccl3 CO ho 0.54758 hccl1 -0.00029 0.31689 hccl2 -0.00037 -0.03019 0.30777 hccl3 -0.00062 -0.02009 -0.01873 0.32171 CO 0.00138 -0.00051 0.00056 -0.01061 0.01833 Eigenvalues --- 0.00811 0.01125 0.02263 0.04672 0.11570 Eigenvalues --- 0.13826 0.13886 0.30324 0.33469 0.35415 Eigenvalues --- 0.35539 0.36053 0.41640 0.54759 0.56690 RFO step: Lambda=-2.95541681D-08. Quartic linear search produced a step of 0.34214. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ocx 1.72652 0.00001 0.00020 -0.00012 0.00008 1.72661 hox 1.33746 -0.00004 -0.00032 -0.00061 -0.00093 1.33653 hcclh1 2.08099 0.00001 -0.00003 0.00006 0.00003 2.08102 hcclh2 -2.10136 0.00001 0.00001 0.00005 0.00006 -2.10130 ocxcl 2.88474 0.00000 -0.00033 0.00034 0.00001 2.88476 hoxc 3.58978 0.00000 0.00071 -0.00026 0.00045 3.59022 ccl 3.43705 0.00000 -0.00003 0.00004 0.00002 3.43707 ch1 2.04567 0.00000 0.00001 -0.00001 0.00000 2.04567 ch2 2.04569 0.00000 0.00001 -0.00001 -0.00001 2.04569 ch3 2.04924 0.00000 0.00001 -0.00001 0.00000 2.04925 ho 1.82085 0.00000 0.00000 0.00000 0.00000 1.82085 hccl1 1.91666 0.00000 0.00001 -0.00003 -0.00002 1.91664 hccl2 1.91502 -0.00001 0.00004 -0.00002 0.00001 1.91504 hccl3 1.88010 0.00001 -0.00001 0.00002 0.00001 1.88011 CO 5.01769 -0.00001 0.00048 -0.00051 -0.00003 5.01766 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000928 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-2.077172D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ocx 98.9226 -DE/DX = 0. ! ! hox 76.6308 -DE/DX = 0. ! ! hcclh1 119.2321 -DE/DX = 0. ! ! hcclh2 -120.399 -DE/DX = 0. ! ! ocxcl 165.2836 -DE/DX = 0. ! ! hoxc 205.679 -DE/DX = 0. ! ! ccl 1.8188 -DE/DX = 0. ! ! ch1 1.0825 -DE/DX = 0. ! ! ch2 1.0825 -DE/DX = 0. ! ! ch3 1.0844 -DE/DX = 0. ! ! ho 0.9636 -DE/DX = 0. ! ! hccl1 109.8165 -DE/DX = 0. ! ! hccl2 109.7228 -DE/DX = 0. ! ! hccl3 107.7217 -DE/DX = 0. ! ! CO 2.6552 -DE/DX = 0. ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.818809( 1) 3 3 H 1 1.082523( 2) 2 109.817( 9) 4 4 H 1 1.082535( 3) 2 109.723( 10) 3 119.232( 16) 0 5 5 H 1 1.084413( 4) 2 107.722( 11) 3 -120.399( 17) 0 6 X 1 1.000000( 5) 2 90.000( 12) 3 180.000( 18) 0 7 6 O 1 2.655246( 6) 6 98.923( 13) 2 165.284( 19) 0 8 X 7 1.000000( 7) 1 90.000( 14) 6 0.000( 20) 0 9 7 H 7 0.963552( 8) 8 76.631( 15) 1 205.679( 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 1.818809 3 1 1.018419 0.000000 -0.366985 4 1 -0.497641 -0.889255 -0.365323 5 1 -0.522694 0.890946 -0.330088 6 -1 -1.000000 0.000000 0.000000 7 8 0.411828 -0.666362 -2.537063 8 -1 -0.576070 -0.705763 -2.687075 9 1 0.322764 -0.494272 -3.480931 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.818809 0.000000 3 H 1.082523 2.411405 0.000000 4 H 1.082535 2.410156 1.757616 0.000000 5 H 1.084413 2.384272 1.780498 1.780726 0.000000 6 X 1.000000 2.075588 2.051510 1.084712 1.063280 7 O 2.655246 4.425750 2.349730 2.365010 2.858196 8 X 2.837311 4.597059 2.902295 2.330312 2.847406 9 H 3.530632 5.332516 3.228761 3.245934 3.544212 6 7 8 9 6 X 0.000000 7 O 2.978924 0.000000 8 X 2.810372 1.000000 0.000000 9 H 3.756447 0.963552 1.217719 0.000000 Interatomic angles: Cl2-C1-H3=109.8165 Cl2-C1-H4=109.7228 H3-C1-H4=108.5464 Cl2-C1-H5=107.7217 H3-C1-H5=110.5039 H4-C1-H5=110.5241 Cl2-C1-X6= 90. H3-C1-X6=160.1835 H4-C1-X6= 62.6323 H5-C1-X6= 61.1835 Cl2-C1-O7=162.8412 H3-C1-O7= 61.9764 H4-C1-O7= 62.7868 H5-C1-O7= 89.4329 X6-C1-O7= 98.9226 C1-O7-X8= 90. C1-O7-H9=151.2603 X8-O7-H9= 76.6308 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 -0.139682 0.221398 0.001641 2 17 1.655090 -0.073314 -0.000731 3 1 -0.588961 -0.242846 -0.866967 4 1 -0.579960 -0.212434 0.890363 5 1 -0.298082 1.294029 -0.016333 6 8 -2.770150 -0.140496 0.000888 7 1 -3.670242 0.203178 -0.011588 ---------------------------------------------------------- Rotational constants (GHZ): 113.2728886 2.1596741 2.1473067 Isotopes: C-12,Cl-35,H-1,H-1,H-1,O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 88.9585005146 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.67168 -20.20931 -11.11316 -10.39844 -7.86659 Alpha occ. eigenvalues -- -7.86426 -7.86425 -0.96546 -0.93307 -0.74246 Alpha occ. eigenvalues -- -0.44232 -0.43465 -0.38327 -0.29177 -0.28618 Alpha occ. eigenvalues -- -0.27433 -0.13863 -0.13848 Alpha virt. eigenvalues -- 0.19148 0.22680 0.23799 0.24588 0.27571 Alpha virt. eigenvalues -- 0.28000 0.29442 0.37677 0.39629 0.42109 Alpha virt. eigenvalues -- 0.44503 0.44888 0.48183 0.49221 0.49864 Alpha virt. eigenvalues -- 0.56711 0.63389 0.69275 0.69809 0.71918 Alpha virt. eigenvalues -- 0.74967 0.75230 0.92015 0.96750 0.97431 Alpha virt. eigenvalues -- 0.98847 1.01286 1.20639 1.23457 1.25360 Alpha virt. eigenvalues -- 1.30907 1.31059 1.31545 1.47506 1.54482 Alpha virt. eigenvalues -- 1.55951 1.59757 1.60303 1.69182 1.87674 Alpha virt. eigenvalues -- 1.91400 1.95062 1.96724 1.97546 2.03029 Alpha virt. eigenvalues -- 2.16607 2.17835 2.23311 2.47690 2.60409 Alpha virt. eigenvalues -- 2.62093 2.66252 2.83101 2.83727 2.91870 Alpha virt. eigenvalues -- 2.95322 2.97578 2.97955 3.03572 3.05280 Alpha virt. eigenvalues -- 3.09254 3.37100 3.55611 3.57860 3.77321 Alpha virt. eigenvalues -- 3.86279 3.87460 4.29407 4.31154 4.61832 Alpha virt. eigenvalues -- 5.86584 5.88067 6.40759 10.57951 25.20954 Alpha virt. eigenvalues -- 26.86224 26.86572 27.35317 51.89946 219.43559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.317093 0.004964 0.409078 0.409400 0.402985 -0.024354 2 Cl 0.004964 17.227564 -0.039437 -0.040375 -0.058664 0.008160 3 H 0.409078 -0.039437 0.477324 -0.008173 -0.020588 -0.033413 4 H 0.409400 -0.040375 -0.008173 0.480032 -0.020756 -0.032526 5 H 0.402985 -0.058664 -0.020588 -0.020756 0.562788 -0.008556 6 O -0.024354 0.008160 -0.033413 -0.032526 -0.008556 8.999072 7 H 0.004775 0.001349 -0.000234 -0.000294 0.000943 0.193646 7 1 C 0.004775 2 Cl 0.001349 3 H -0.000234 4 H -0.000294 5 H 0.000943 6 O 0.193646 7 H 0.640270 Total atomic charges: 1 1 C -0.523941 2 Cl -0.103561 3 H 0.215443 4 H 0.212692 5 H 0.141849 6 O -1.102029 7 H 0.159546 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.046043 2 Cl -0.103561 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 O -0.942483 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 541.7140 Charge= -1.0000 electrons Dipole moment (Debye): X= 7.6740 Y= 1.4497 Z= -0.0194 Tot= 7.8098 Quadrupole moment (Debye-Ang): XX= -62.1432 YY= -30.1089 ZZ= -30.0824 XY= -3.7226 XZ= 0.0937 YZ= -0.0055 Octapole moment (Debye-Ang**2): XXX= 64.4752 YYY= 2.3494 ZZZ= 0.0370 XYY= 4.8141 XXY= 12.2666 XXZ= -0.3565 XZZ= 4.3010 YZZ= -0.2933 YYZ= -0.0456 XYZ= 0.0093 Hexadecapole moment (Debye-Ang**3): XXXX= -785.9577 YYYY= -46.3008 ZZZZ= -42.9363 XXXY= -46.5200 XXXZ= 1.3158 YYYX= -4.0691 YYYZ= -0.0386 ZZZX= 0.0463 ZZZY= 0.0020 XXYY= -130.4008 XXZZ= -129.7913 YYZZ= -15.4609 XXYZ= -0.0493 YYXZ= 0.0419 ZZXY= -0.8365 N-N= 8.895850051462D+01 E-N=-1.551521864753D+03 KE= 5.745196858282D+02 1\1\GINC-SHIVA\FOpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\04-Mar-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=9 8.92258816\hox=76.63081958\hcclh1=119.23205626\hcclh2=-120.39898528\oc xcl=165.28360121\hoxc=205.67898479\ccl=1.81880908\ch1=1.08252251\ch2=1 .08253475\ch3=1.08441282\ho=0.96355232\hccl1=109.81650829\hccl2=109.72 279404\hccl3=107.72165319\CO=2.65524618\\Version=SGI-G94RevC.3\HF=-574 .5608846\MP2=-575.1798918\RMSD=3.593e-09\RMSF=8.808e-06\Dipole=-0.5405 026,0.8916527,3.0286817\PG=C01 [X(C1H4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 2 hours 23 minutes 37.4 seconds. File lengths (MBytes): RWF= 291 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94