Entering Gaussian System, Link 0=g94 Input=path3_150.com Output=path3_150.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-8634.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 8636. 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 1-Mar-1998 *************************************** %chk=/itchy-tmp/path3_150 %mem=16000000 %rwf=/itchy-tmp/path3_150 %d2e=/itchy-tmp/path3_150 %int=/itchy-tmp/path3_150 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 O 1 CO H 1 CH1 2 HCO1 H 1 CH2 2 HCO2 3 hcoh1 0 H 1 CH3 2 HCO3 3 hcoh2 0 x 1 1. 2 90. 3 180. 0 Cl 1 CCl 6 ClCX 2 ClcxO 0 H 2 HO 1 hoc 3 hoch 0 Variables: clcx 91.6205 hoc 105.8023 hcoh1 122.387 hcoh2 -118.8067 hoch -61.1287 ch1 1.0881 ch2 1.0882 ch3 1.0853 ho 0.9581 hco1 111.7448 hco2 111.7411 hco3 107.1192 CO 1.4511 CCl 3. Constants: clcxo 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 91.6205 estimate D2E/DX2 ! ! hoc 105.8023 estimate D2E/DX2 ! ! hcoh1 122.387 estimate D2E/DX2 ! ! hcoh2 -118.8067 estimate D2E/DX2 ! ! hoch -61.1287 estimate D2E/DX2 ! ! ch1 1.0881 estimate D2E/DX2 ! ! ch2 1.0882 estimate D2E/DX2 ! ! ch3 1.0853 estimate D2E/DX2 ! ! ho 0.9581 estimate D2E/DX2 ! ! hco1 111.7448 estimate D2E/DX2 ! ! hco2 111.7411 estimate D2E/DX2 ! ! hco3 107.1192 estimate D2E/DX2 ! ! CO 1.4511 estimate D2E/DX2 ! ! CCl 3. estimate D2E/DX2 ! ! clcxo 150. Frozen ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.451100( 1) 3 3 H 1 1.088100( 2) 2 111.745( 8) 4 4 H 1 1.088200( 3) 2 111.741( 9) 3 122.387( 14) 0 5 5 H 1 1.085300( 4) 2 107.119( 10) 3 -118.807( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.000000( 6) 6 91.621( 12) 2 150.000( 17) 0 8 7 H 2 0.958100( 7) 1 105.802( 13) 3 -61.129( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.451100 3 1 1.010674 0.000000 -0.403112 4 1 -0.541416 -0.853564 -0.403084 5 1 -0.499788 0.908860 -0.319470 6 -1 -1.000000 0.000000 0.000000 7 17 0.084838 -1.499400 -2.597037 8 1 0.445129 -0.807306 1.712009 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451100 0.000000 3 H 1.088100 2.111768 0.000000 4 H 1.088200 2.111800 1.771315 0.000000 5 H 1.085300 2.052007 1.764800 1.764897 0.000000 6 X 1.000000 1.762297 2.050685 1.049451 1.085495 7 Cl 3.000000 4.317732 2.814015 2.371230 3.365831 8 H 1.944442 0.958100 2.333521 2.334315 2.822233 6 7 8 6 X 0.000000 7 Cl 3.188993 0.000000 8 H 2.381410 4.379119 0.000000 Interatomic angles: O2-C1-H3=111.7448 O2-C1-H4=111.7411 H3-C1-H4=108.9597 O2-C1-H5=107.1192 H3-C1-H5=108.5835 H4-C1-H5=108.5849 O2-C1-X6= 90. H3-C1-X6=158.2552 H4-C1-X6= 60.163 H5-C1-X6= 62.5802 O2-C1-Cl7=149.9603 H3-C1-Cl7= 69.6974 H4-C1-Cl7= 45.6834 H5-C1-Cl7=100.1804 X6-C1-Cl7= 91.6205 C1-O2-H8=105.8023 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.127797 0.353958 0.035967 2 8 -2.473407 -0.181042 -0.057854 3 1 -0.740213 0.294504 1.050957 4 1 -0.442110 -0.159695 -0.634983 5 1 -1.178336 1.398490 -0.254334 6 17 1.842470 -0.065179 -0.006898 7 1 -2.407297 -1.100674 0.202648 ---------------------------------------------------------- Rotational constants (GHZ): 70.5157356 2.0981549 2.0656003 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 86.3065618016 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.237D-03 Projected CNDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.643918588 A.U. after 13 cycles Convg = 0.2692D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37137080 words. Actual scratch disk usage= 36675252 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 = 0.1958840901D-01 E2= -0.7045197778D-01 alpha-beta T2 = 0.1171500602D+00 E2= -0.4562491396D+00 beta-beta T2 = 0.1958840901D-01 E2= -0.7045197778D-01 ANorm= 0.1075326405D+01 E2 = -0.5971530952D+00 EUMP2 = -0.57524107168284D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003700768 -0.002786205 0.011165156 2 8 0.001120050 0.004710626 -0.000174355 3 1 0.000849166 -0.001523561 0.000117937 4 1 0.003112712 0.002349806 0.001519823 5 1 -0.001854177 0.003585930 0.000853943 6 17 0.000971085 -0.005631032 -0.012151102 7 1 -0.000498068 -0.000705565 -0.001331401 ------------------------------------------------------------------- Cartesian Forces: Max 0.012151102 RMS 0.004309548 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.001506( 1) 3 H 1 0.000745( 2) 2 -0.000872( 8) 4 H 1 -0.003955( 3) 2 -0.000122( 9) 3 -0.002617( 14) 0 5 H 1 0.003605( 4) 2 -0.004110( 10) 3 0.000202( 15) 0 X 1 0.000000( 5) 2 0.002818( 11) 3 -0.001849( 16) 0 6 Cl 1 0.013361( 6) 6 0.003365( 12) 2 0.006794( 17) 0 7 H 2 0.000001( 7) 1 -0.002506( 13) 3 -0.001353( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013360806 RMS 0.004159850 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.51359 -20.41667 -11.10560 -10.23919 -7.70609 Alpha occ. eigenvalues -- -7.70600 -7.70599 -1.20926 -0.77424 -0.74445 Alpha occ. eigenvalues -- -0.53838 -0.46145 -0.43897 -0.35915 -0.30666 Alpha occ. eigenvalues -- -0.16524 -0.16479 -0.16170 Alpha virt. eigenvalues -- 0.19410 0.22772 0.23425 0.25467 0.29896 Alpha virt. eigenvalues -- 0.30313 0.30420 0.37718 0.38653 0.40506 Alpha virt. eigenvalues -- 0.43079 0.44475 0.44772 0.46554 0.49622 Alpha virt. eigenvalues -- 0.52600 0.57529 0.69329 0.70697 0.82742 Alpha virt. eigenvalues -- 0.84888 0.85023 0.87434 0.92191 0.96708 Alpha virt. eigenvalues -- 0.98726 1.03589 1.19776 1.30680 1.37716 Alpha virt. eigenvalues -- 1.40164 1.44204 1.45609 1.45879 1.46370 Alpha virt. eigenvalues -- 1.47311 1.51121 1.53745 1.62790 1.76146 Alpha virt. eigenvalues -- 1.82779 1.88555 1.92981 1.96124 1.97731 Alpha virt. eigenvalues -- 2.11460 2.14919 2.24588 2.46335 2.49821 Alpha virt. eigenvalues -- 2.58786 2.67132 2.83859 2.87762 2.90656 Alpha virt. eigenvalues -- 2.91804 2.93324 2.98232 3.01925 3.02566 Alpha virt. eigenvalues -- 3.16047 3.33996 3.46626 3.61244 3.71290 Alpha virt. eigenvalues -- 3.81730 4.31107 4.35715 4.44411 4.56496 Alpha virt. eigenvalues -- 5.70026 6.05830 6.31017 10.59598 25.23380 Alpha virt. eigenvalues -- 26.95988 26.96809 27.07489 51.73626 219.43171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832657 0.110150 0.439207 0.453618 0.415706 -0.045169 2 O 0.110150 8.214914 -0.039456 -0.036064 -0.059427 0.007336 3 H 0.439207 -0.039456 0.567503 -0.026355 -0.034110 -0.018744 4 H 0.453618 -0.036064 -0.026355 0.504809 -0.027549 -0.030584 5 H 0.415706 -0.059427 -0.034110 -0.027549 0.611038 0.003339 6 Cl -0.045169 0.007336 -0.018744 -0.030584 0.003339 18.038069 7 H -0.021138 0.276690 -0.009235 -0.007994 0.010755 0.000815 7 1 C -0.021138 2 O 0.276690 3 H -0.009235 4 H -0.007994 5 H 0.010755 6 Cl 0.000815 7 H 0.507431 Total atomic charges: 1 1 C -0.185029 2 O -0.474143 3 H 0.121190 4 H 0.170120 5 H 0.080248 6 Cl -0.955061 7 H 0.242676 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.186528 2 O -0.231467 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.955061 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 544.5302 Charge= -1.0000 electrons Dipole moment (Debye): X= -6.0592 Y= -0.6540 Z= 0.5447 Tot= 6.1187 Quadrupole moment (Debye-Ang): XX= -57.8261 YY= -28.0932 ZZ= -30.6041 XY= 3.2898 XZ= -1.3923 YZ= -0.5941 Octapole moment (Debye-Ang**2): XXX= -22.1588 YYY= -3.0846 ZZZ= 0.6537 XYY= -13.7735 XXY= -6.2354 XXZ= 3.5579 XZZ= -6.6931 YZZ= -0.4598 YYZ= 0.2114 XYZ= 1.7205 Hexadecapole moment (Debye-Ang**3): XXXX= -822.7555 YYYY= -52.8436 ZZZZ= -46.0296 XXXY= 24.9748 XXXZ= -8.2084 YYYX= 10.5915 YYYZ= -1.5372 ZZZX= -0.8793 ZZZY= -0.1776 XXYY= -107.5973 XXZZ= -123.1302 YYZZ= -17.4050 XXYZ= -4.1169 YYXZ= -0.9915 ZZXY= 1.6634 N-N= 8.630656180159D+01 E-N=-1.547098921509D+03 KE= 5.746328463127D+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: clcx hoc hcoh1 hcoh2 hoch clcx 0.36289 hoc 0.00000 0.16000 hcoh1 0.02481 0.00000 0.27535 hcoh2 0.05292 0.00000 -0.11192 0.27164 hoch -0.02027 0.00000 0.01016 0.01016 0.04063 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 hco1 0.12163 0.00000 -0.05720 0.06110 0.00000 hco2 -0.11749 0.00000 -0.03614 -0.06143 0.00000 hco3 -0.06759 0.00000 0.06749 -0.02800 0.00000 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 clcxo 0.01959 0.00000 0.08423 -0.01853 -0.00099 ch1 ch2 ch3 ho hco1 ch1 0.35033 ch2 0.00000 0.35021 ch3 0.00000 0.00000 0.35361 ho 0.00000 0.00000 0.00000 0.55884 hco1 0.00000 0.00000 0.00000 0.00000 0.37317 hco2 0.00000 0.00000 0.00000 0.00000 0.05850 hco3 0.00000 0.00000 0.00000 0.00000 0.03956 CO 0.00000 0.00000 0.00000 0.00000 0.00000 CCl 0.00000 0.00000 0.00000 0.00000 0.00000 clcxo 0.00000 0.00000 0.00000 0.00000 0.04653 hco2 hco3 CO CCl clcxo hco2 0.39983 hco3 0.03958 0.39858 CO 0.00000 0.00000 0.38101 CCl 0.00000 0.00000 0.00000 0.02431 clcxo -0.06885 0.14029 0.00000 0.00000 0.52520 Eigenvalues --- 0.02431 0.03572 0.13213 0.15501 0.16000 Eigenvalues --- 0.31825 0.35021 0.35033 0.35361 0.38101 Eigenvalues --- 0.41898 0.48187 0.55884 0.580121000.00000 RFO step: Lambda=-6.11634696D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.59908 0.00336 0.00000 0.00783 0.00783 1.60691 hoc 1.84660 -0.00251 0.00000 -0.01063 -0.01063 1.83597 hcoh1 2.13606 -0.00262 0.00000 -0.00719 -0.00719 2.12887 hcoh2 -2.07357 0.00020 0.00000 -0.00226 -0.00226 -2.07583 hoch -1.06690 -0.00135 0.00000 -0.01496 -0.01496 -1.08185 ch1 2.05621 0.00075 0.00000 0.00147 0.00147 2.05768 ch2 2.05640 -0.00395 0.00000 -0.00782 -0.00782 2.04858 ch3 2.05092 0.00361 0.00000 0.00706 0.00706 2.05798 ho 1.81055 0.00000 0.00000 0.00000 0.00000 1.81055 hco1 1.95031 -0.00087 0.00000 -0.00471 -0.00471 1.94560 hco2 1.95025 -0.00012 0.00000 0.00220 0.00220 1.95245 hco3 1.86958 -0.00411 0.00000 -0.00456 -0.00456 1.86502 CO 2.74218 -0.00151 0.00000 -0.00274 -0.00274 2.73944 CCl 5.66918 0.01336 0.00000 0.30952 0.30952 5.97870 clcxo 2.61799 0.00679 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.013361 0.000450 NO RMS Force 0.004259 0.000300 NO Maximum Displacement 0.309524 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-1.224583D-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 O 1 1.449649( 1) 3 3 H 1 1.088880( 2) 2 111.475( 8) 4 4 H 1 1.084060( 3) 2 111.867( 9) 3 121.975( 14) 0 5 5 H 1 1.089039( 4) 2 106.858( 10) 3 -118.936( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.163793( 6) 6 92.069( 12) 2 150.000( 17) 0 8 7 H 2 0.958100( 7) 1 105.193( 13) 3 -61.986( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.449649 3 1 1.013289 0.000000 -0.398628 4 1 -0.532764 -0.853420 -0.403762 5 1 -0.504276 0.912124 -0.315817 6 -1 -1.000000 0.000000 0.000000 7 17 0.114233 -1.580865 -2.738139 8 1 0.434283 -0.816276 1.700742 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449649 0.000000 3 H 1.088880 2.107815 0.000000 4 H 1.084060 2.108861 1.765965 0.000000 5 H 1.089039 2.050155 1.772521 1.767962 0.000000 6 X 1.000000 1.761103 2.052373 1.053403 1.085105 7 Cl 3.163793 4.477695 2.963232 2.529248 3.530607 8 H 1.935829 0.958100 2.325707 2.316354 2.816873 6 7 8 6 X 0.000000 7 Cl 3.352320 0.000000 8 H 2.369810 4.515605 0.000000 Interatomic angles: O2-C1-H3=111.4747 O2-C1-H4=111.867 H3-C1-H4=108.7225 O2-C1-H5=106.8577 H3-C1-H5=108.9497 H4-C1-H5=108.8917 O2-C1-X6= 90. H3-C1-X6=158.5253 H4-C1-X6= 60.5639 H5-C1-X6= 62.4161 O2-C1-Cl7=149.9354 H3-C1-Cl7= 69.486 H4-C1-Cl7= 45.7361 H5-C1-Cl7=100.6168 X6-C1-Cl7= 92.0692 C1-O2-H8=105.1931 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.209831 0.356655 0.034204 2 8 -2.549850 -0.189072 -0.055312 3 1 -0.820229 0.292445 1.048968 4 1 -0.522628 -0.148451 -0.634978 5 1 -1.275851 1.404899 -0.253601 6 17 1.925792 -0.062621 -0.006512 7 1 -2.461970 -1.111696 0.187584 ---------------------------------------------------------- Rotational constants (GHZ): 69.7227789 1.9369915 1.9083980 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 84.2289699777 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.257D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.648506512 A.U. after 10 cycles Convg = 0.6623D-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= 37025576 words. Actual scratch disk usage= 36565196 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 = 0.1944513743D-01 E2= -0.7012389222D-01 alpha-beta T2 = 0.1168069992D+00 E2= -0.4554271621D+00 beta-beta T2 = 0.1944513743D-01 E2= -0.7012389222D-01 ANorm= 0.1075033615D+01 E2 = -0.5956749466D+00 EUMP2 = -0.57524418145895D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002004617 0.001786394 0.008791777 2 8 0.000973236 0.002584753 -0.001721772 3 1 0.000525704 -0.000875615 -0.000834329 4 1 0.000636286 -0.000982190 -0.001252493 5 1 -0.000323978 0.000987374 0.000863650 6 17 0.000597749 -0.002902035 -0.005858644 7 1 -0.000404380 -0.000598681 0.000011810 ------------------------------------------------------------------- Cartesian Forces: Max 0.008791777 RMS 0.002629737 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.001710( 1) 3 H 1 0.000795( 2) 2 0.001202( 8) 4 H 1 0.000927( 3) 2 0.002003( 9) 3 -0.002015( 14) 0 5 H 1 0.000727( 4) 2 -0.002310( 10) 3 0.000382( 15) 0 X 1 0.000000( 5) 2 0.001828( 11) 3 -0.001159( 16) 0 6 Cl 1 0.006542( 6) 6 0.002163( 12) 2 0.002486( 17) 0 7 H 2 0.000330( 7) 1 -0.000140( 13) 3 -0.001115( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006542080 RMS 0.002103653 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= 2.54D+00 RLast= 3.11D-01 DXMaxT set to 4.24D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.36280 hoc 0.00003 0.16007 hcoh1 0.02490 -0.00004 0.27526 hcoh2 0.05292 0.00003 -0.11192 0.27164 hoch -0.02016 0.00002 0.01004 0.01018 0.04054 ch1 -0.00003 0.00003 0.00003 0.00000 0.00005 ch2 -0.00004 0.00015 0.00003 0.00004 0.00014 ch3 -0.00003 -0.00005 0.00003 -0.00002 -0.00001 ho -0.00001 0.00002 0.00001 0.00000 0.00003 hco1 0.12160 0.00010 -0.05718 0.06112 0.00010 hco2 -0.11758 0.00010 -0.03605 -0.06141 0.00016 hco3 -0.06752 -0.00004 0.06742 -0.02801 -0.00010 CO 0.00007 -0.00006 -0.00006 -0.00001 -0.00011 CCl -0.00183 -0.00103 0.00195 -0.00053 0.00106 clcxo 0.01982 -0.00032 0.08402 -0.01860 -0.00144 ch1 ch2 ch3 ho hco1 ch1 0.35032 ch2 0.00001 0.35039 ch3 -0.00002 -0.00009 0.35364 ho 0.00000 0.00001 -0.00001 0.55884 hco1 0.00000 0.00011 -0.00006 0.00001 0.37325 hco2 -0.00002 0.00006 -0.00007 0.00000 0.05853 hco3 0.00002 0.00001 0.00003 0.00001 0.03957 CO 0.00002 -0.00002 0.00004 0.00000 -0.00001 CCl -0.00091 -0.00341 0.00059 -0.00053 -0.00237 clcxo 0.00004 -0.00023 0.00021 0.00000 0.04639 hco2 hco3 CO CCl clcxo hco2 0.39979 hco3 0.03964 0.39853 CO 0.00004 -0.00004 0.38098 CCl -0.00326 0.00173 0.00201 0.02204 clcxo -0.06878 0.14016 -0.00008 0.00917 0.52520 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.329 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of 1.41421. Steepest descent instead of Quadratic search. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.60691 0.00216 0.01107 -0.00120 0.00987 1.61678 hoc 1.83597 -0.00014 -0.01504 0.00461 -0.01043 1.82554 hcoh1 2.12887 -0.00202 -0.01016 0.00001 -0.01015 2.11872 hcoh2 -2.07583 0.00038 -0.00320 0.00049 -0.00271 -2.07854 hoch -1.08185 -0.00112 -0.02115 -0.00063 -0.02178 -1.10363 ch1 2.05768 0.00079 0.00208 0.00056 0.00264 2.06033 ch2 2.04858 0.00093 -0.01106 0.01067 -0.00040 2.04818 ch3 2.05798 0.00073 0.00999 -0.00556 0.00443 2.06242 ho 1.81055 0.00033 0.00000 0.00087 0.00087 1.81142 hco1 1.94560 0.00120 -0.00667 0.00488 -0.00179 1.94382 hco2 1.95245 0.00200 0.00311 0.00566 0.00877 1.96121 hco3 1.86502 -0.00231 -0.00645 0.00254 -0.00391 1.86111 CO 2.73944 -0.00171 -0.00388 -0.00140 -0.00528 2.73416 CCl 5.97870 0.00654 0.43773 0.00062 0.43835 6.41705 clcxo 2.61799 0.00249 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.006542 0.000450 NO RMS Force 0.002217 0.000300 NO Maximum Displacement 0.438348 0.001800 NO RMS Displacement 0.113458 0.001200 NO Predicted change in Energy=-2.153841D-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 O 1 1.446856( 1) 3 3 H 1 1.090279( 2) 2 111.372( 8) 4 4 H 1 1.083850( 3) 2 112.369( 9) 3 121.394( 14) 0 5 5 H 1 1.091384( 4) 2 106.634( 10) 3 -119.092( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.395757( 6) 6 92.635( 12) 2 150.000( 17) 0 8 7 H 2 0.958563( 7) 1 104.596( 13) 3 -63.233( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.446856 3 1 1.015302 0.000000 -0.397329 4 1 -0.522107 -0.855565 -0.412486 5 1 -0.508437 0.913790 -0.312409 6 -1 -1.000000 0.000000 0.000000 7 17 0.156109 -1.696083 -2.937703 8 1 0.417763 -0.828232 1.688411 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446856 0.000000 3 H 1.090279 2.105197 0.000000 4 H 1.083850 2.112283 1.759502 0.000000 5 H 1.091384 2.046590 1.778765 1.772236 0.000000 6 X 1.000000 1.758804 2.054097 1.063258 1.083626 7 Cl 3.395757 4.703767 3.173076 2.746483 3.761014 8 H 1.926455 0.958563 2.322355 2.301710 2.809941 6 7 8 6 X 0.000000 7 Cl 3.583767 0.000000 8 H 2.355155 4.714081 0.000000 Interatomic angles: O2-C1-H3=111.3724 O2-C1-H4=112.3693 H3-C1-H4=108.053 O2-C1-H5=106.6336 H3-C1-H5=109.239 H4-C1-H5=109.1215 O2-C1-X6= 90. H3-C1-X6=158.6276 H4-C1-X6= 61.2025 H5-C1-X6= 62.2338 O2-C1-Cl7=149.8952 H3-C1-Cl7= 69.0176 H4-C1-Cl7= 45.4635 H5-C1-Cl7=101.068 X6-C1-Cl7= 92.6349 C1-O2-H8=104.5957 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.326242 0.359895 0.031241 2 8 -2.658134 -0.199236 -0.051393 3 1 -0.929839 0.294008 1.044765 4 1 -0.629069 -0.134988 -0.634921 5 1 -1.409901 1.409844 -0.254640 6 17 2.043332 -0.059345 -0.005857 7 1 -2.545310 -1.125493 0.168066 ---------------------------------------------------------- Rotational constants (GHZ): 68.8125711 1.7382201 1.7143311 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 81.6036643562 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.278D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.651513124 A.U. after 10 cycles Convg = 0.6116D-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= 36691064 words. Actual scratch disk usage= 36234466 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 = 0.1931297468D-01 E2= -0.6982158092D-01 alpha-beta T2 = 0.1165243077D+00 E2= -0.4546889551D+00 beta-beta T2 = 0.1931297468D-01 E2= -0.6982158092D-01 ANorm= 0.1074779167D+01 E2 = -0.5943321170D+00 EUMP2 = -0.57524584524098D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548447 0.004300406 0.005223990 2 8 0.000933780 -0.000356995 -0.003113292 3 1 0.000231473 0.000120103 -0.001029559 4 1 -0.001106822 -0.002360698 -0.001920332 5 1 0.000719705 -0.000796987 0.000593361 6 17 0.000228024 -0.000824371 -0.001107502 7 1 -0.000457713 -0.000081459 0.001353335 ------------------------------------------------------------------- Cartesian Forces: Max 0.005223990 RMS 0.001875925 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.001760( 1) 3 H 1 0.000591( 2) 2 0.001802( 8) 4 H 1 0.003127( 3) 2 0.001617( 9) 3 -0.000540( 14) 0 5 H 1 -0.001172( 4) 2 -0.000555( 10) 3 0.000477( 15) 0 X 1 0.000000( 5) 2 0.000939( 11) 3 -0.000488( 16) 0 6 Cl 1 0.001380( 6) 6 0.001057( 12) 2 -0.001027( 17) 0 7 H 2 0.000212( 7) 1 0.002433( 13) 3 -0.000781( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003127479 RMS 0.001355263 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 2 3 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.36276 hoc 0.00004 0.16010 hcoh1 0.02494 -0.00005 0.27523 hcoh2 0.05292 0.00003 -0.11193 0.27165 hoch -0.02010 0.00003 0.01000 0.01018 0.04049 ch1 -0.00004 0.00003 0.00004 0.00001 0.00007 ch2 -0.00006 0.00016 0.00005 0.00004 0.00017 ch3 -0.00003 -0.00005 0.00003 -0.00002 -0.00001 ho -0.00002 0.00002 0.00002 0.00000 0.00003 hco1 0.12158 0.00012 -0.05716 0.06113 0.00015 hco2 -0.11762 0.00012 -0.03601 -0.06141 0.00022 hco3 -0.06751 -0.00004 0.06742 -0.02801 -0.00010 CO 0.00011 -0.00008 -0.00010 -0.00002 -0.00018 CCl -0.00277 -0.00142 0.00276 -0.00053 0.00177 clcxo 0.01985 -0.00035 0.08398 -0.01861 -0.00151 ch1 ch2 ch3 ho hco1 ch1 0.35032 ch2 0.00000 0.35039 ch3 -0.00002 -0.00010 0.35364 ho 0.00000 0.00001 -0.00001 0.55884 hco1 0.00000 0.00012 -0.00007 0.00001 0.37326 hco2 -0.00003 0.00005 -0.00008 -0.00001 0.05852 hco3 0.00003 0.00001 0.00003 0.00001 0.03957 CO 0.00003 -0.00001 0.00005 0.00001 0.00000 CCl -0.00131 -0.00404 0.00062 -0.00070 -0.00333 clcxo 0.00005 -0.00023 0.00022 0.00000 0.04638 hco2 hco3 CO CCl clcxo hco2 0.39975 hco3 0.03965 0.39853 CO 0.00008 -0.00006 0.38094 CCl -0.00426 0.00182 0.00341 0.01203 clcxo -0.06875 0.14014 -0.00010 0.01064 0.52520 Eigenvalues --- 0.01172 0.03570 0.13206 0.15498 0.16011 Eigenvalues --- 0.31820 0.35032 0.35044 0.35365 0.38098 Eigenvalues --- 0.41892 0.48192 0.55884 0.580071000.00000 RFO step: Lambda=-1.93709847D-04. Quartic linear search produced a step of 0.50160. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.61678 0.00106 0.00495 -0.00148 0.00347 1.62025 hoc 1.82554 0.00243 -0.00523 0.02317 0.01794 1.84348 hcoh1 2.11872 -0.00054 -0.00509 0.00514 0.00005 2.11877 hcoh2 -2.07854 0.00048 -0.00136 0.00454 0.00318 -2.07536 hoch -1.10363 -0.00078 -0.01092 -0.02055 -0.03147 -1.13510 ch1 2.06033 0.00059 0.00133 0.00148 0.00280 2.06313 ch2 2.04818 0.00313 -0.00020 0.01224 0.01204 2.06022 ch3 2.06242 -0.00117 0.00222 -0.00599 -0.00377 2.05865 ho 1.81142 0.00021 0.00044 0.00030 0.00074 1.81216 hco1 1.94382 0.00180 -0.00090 0.00580 0.00490 1.94872 hco2 1.96121 0.00162 0.00440 0.00377 0.00817 1.96938 hco3 1.86111 -0.00055 -0.00196 -0.00104 -0.00300 1.85810 CO 2.73416 -0.00176 -0.00265 -0.00487 -0.00751 2.72665 CCl 6.41705 0.00138 0.21988 0.01595 0.23583 6.65288 clcxo 2.61799 -0.00103 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.003127 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.235827 0.001800 NO RMS Displacement 0.061792 0.001200 NO Predicted change in Energy=-3.908800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.442879( 1) 3 3 H 1 1.091762( 2) 2 111.653( 8) 4 4 H 1 1.090224( 3) 2 112.837( 9) 3 121.396( 14) 0 5 5 H 1 1.089391( 4) 2 106.462( 10) 3 -118.909( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.520551( 6) 6 92.834( 12) 2 150.000( 17) 0 8 7 H 2 0.958953( 7) 1 105.624( 13) 3 -65.037( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.442879 3 1 1.014720 0.000000 -0.402850 4 1 -0.523436 -0.857648 -0.423135 5 1 -0.505053 0.914548 -0.308703 6 -1 -1.000000 0.000000 0.000000 7 17 0.174047 -1.758123 -3.045159 8 1 0.389761 -0.837244 1.701142 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442879 0.000000 3 H 1.091762 2.106270 0.000000 4 H 1.090224 2.119329 1.761220 0.000000 5 H 1.089391 2.039489 1.776224 1.775982 0.000000 6 X 1.000000 1.755534 2.054601 1.068512 1.084743 7 Cl 3.520551 4.823254 3.283219 2.858731 3.884911 8 H 1.935659 0.958953 2.349113 2.312336 2.812284 6 7 8 6 X 0.000000 7 Cl 3.707071 0.000000 8 H 2.350808 4.839620 0.000000 Interatomic angles: O2-C1-H3=111.6534 O2-C1-H4=112.8374 H3-C1-H4=107.6394 O2-C1-H5=106.4616 H3-C1-H5=109.0463 H4-C1-H5=109.138 O2-C1-X6= 90. H3-C1-X6=158.3466 H4-C1-X6= 61.3069 H5-C1-X6= 62.3797 O2-C1-Cl7=149.8789 H3-C1-Cl7= 68.5855 H4-C1-Cl7= 45.1844 H5-C1-Cl7=101.3645 X6-C1-Cl7= 92.8337 C1-O2-H8=105.6237 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.389017 0.361479 0.027189 2 8 -2.714569 -0.203729 -0.045975 3 1 -0.984397 0.309862 1.039890 4 1 -0.680596 -0.133742 -0.637255 5 1 -1.482495 1.406657 -0.265448 6 17 2.106308 -0.057987 -0.004982 7 1 -2.609095 -1.136041 0.152166 ---------------------------------------------------------- Rotational constants (GHZ): 68.4039169 1.6439940 1.6222089 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 80.3298886566 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.286D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.652374532 A.U. after 10 cycles Convg = 0.3640D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36509861 words. Actual scratch disk usage= 36055215 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 = 0.1925428137D-01 E2= -0.6969286722D-01 alpha-beta T2 = 0.1163798370D+00 E2= -0.4543184882D+00 beta-beta T2 = 0.1925428137D-01 E2= -0.6969286722D-01 ANorm= 0.1074657341D+01 E2 = -0.5937042227D+00 EUMP2 = -0.57524607875466D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146162 0.000023696 0.001690487 2 8 0.000380531 -0.000629397 -0.001461901 3 1 -0.000095790 0.000116904 -0.000280182 4 1 0.000247581 0.000424324 -0.000042867 5 1 -0.000093963 0.000102048 0.000061240 6 17 0.000071794 -0.000231433 0.000213614 7 1 -0.000363991 0.000193858 -0.000180391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690487 RMS 0.000544770 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.001642( 1) 3 H 1 0.000014( 2) 2 0.000610( 8) 4 H 1 -0.000436( 3) 2 0.000474( 9) 3 0.000018( 14) 0 5 H 1 0.000112( 4) 2 -0.000200( 10) 3 -0.000065( 15) 0 X 1 0.000000( 5) 2 0.000483( 11) 3 -0.000162( 16) 0 6 Cl 1 -0.000066( 6) 6 0.000500( 12) 2 -0.002041( 17) 0 7 H 2 -0.000366( 7) 1 -0.000154( 13) 3 -0.000433( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002041493 RMS 0.000689947 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 3 4 Trust test= 5.97D-01 RLast= 2.39D-01 DXMaxT set to 4.24D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.36272 hoc -0.00006 0.16011 hcoh1 0.02494 -0.00002 0.27523 hcoh2 0.05290 0.00004 -0.11192 0.27165 hoch -0.01990 0.00010 0.00996 0.01017 0.04019 ch1 -0.00006 0.00002 0.00005 0.00000 0.00011 ch2 -0.00012 0.00021 0.00006 0.00006 0.00015 ch3 -0.00001 -0.00007 0.00003 -0.00002 0.00000 ho -0.00001 0.00007 0.00002 0.00001 -0.00005 hco1 0.12153 0.00000 -0.05715 0.06111 0.00040 hco2 -0.11769 0.00001 -0.03600 -0.06142 0.00044 hco3 -0.06748 -0.00001 0.06741 -0.02801 -0.00018 CO 0.00021 0.00022 -0.00011 0.00003 -0.00075 CCl -0.00422 -0.00151 0.00304 -0.00044 0.00320 clcxo 0.01983 -0.00047 0.08398 -0.01863 -0.00129 ch1 ch2 ch3 ho hco1 ch1 0.35031 ch2 0.00000 0.35045 ch3 -0.00002 -0.00012 0.35365 ho 0.00000 0.00005 -0.00002 0.55884 hco1 -0.00003 0.00004 -0.00005 0.00002 0.37318 hco2 -0.00006 0.00000 -0.00006 0.00001 0.05843 hco3 0.00003 0.00003 0.00003 0.00000 0.03961 CO 0.00008 0.00017 0.00000 0.00000 0.00013 CCl -0.00153 -0.00355 0.00046 -0.00002 -0.00508 clcxo 0.00003 -0.00032 0.00025 0.00000 0.04635 hco2 hco3 CO CCl clcxo hco2 0.39965 hco3 0.03968 0.39852 CO 0.00026 -0.00012 0.38069 CCl -0.00574 0.00229 0.00747 0.00725 clcxo -0.06881 0.14017 -0.00005 0.00901 0.52520 Eigenvalues --- 0.00655 0.03562 0.13206 0.15497 0.16013 Eigenvalues --- 0.31816 0.35032 0.35049 0.35366 0.38084 Eigenvalues --- 0.41892 0.48184 0.55884 0.580061000.00000 RFO step: Lambda=-1.50391021D-05. Quartic linear search produced a step of 0.02716. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.62025 0.00050 0.00009 0.00029 0.00039 1.62064 hoc 1.84348 -0.00015 0.00049 -0.00141 -0.00093 1.84255 hcoh1 2.11877 0.00002 0.00000 0.00140 0.00140 2.12016 hcoh2 -2.07536 -0.00006 0.00009 0.00048 0.00057 -2.07479 hoch -1.13510 -0.00043 -0.00085 -0.01071 -0.01157 -1.14667 ch1 2.06313 0.00001 0.00008 -0.00001 0.00006 2.06319 ch2 2.06022 -0.00044 0.00033 -0.00155 -0.00122 2.05901 ch3 2.05865 0.00011 -0.00010 0.00042 0.00032 2.05897 ho 1.81216 -0.00037 0.00002 -0.00068 -0.00066 1.81149 hco1 1.94872 0.00061 0.00013 0.00145 0.00159 1.95031 hco2 1.96938 0.00047 0.00022 0.00124 0.00146 1.97084 hco3 1.85810 -0.00020 -0.00008 -0.00088 -0.00096 1.85714 CO 2.72665 -0.00164 -0.00020 -0.00426 -0.00446 2.72218 CCl 6.65288 -0.00007 0.00641 -0.00345 0.00295 6.65583 clcxo 2.61799 -0.00204 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.001642 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.011568 0.001800 NO RMS Displacement 0.003400 0.001200 NO Predicted change in Energy=-7.690343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.440517( 1) 3 3 H 1 1.091795( 2) 2 111.744( 8) 4 4 H 1 1.089579( 3) 2 112.921( 9) 3 121.476( 14) 0 5 5 H 1 1.089559( 4) 2 106.406( 10) 3 -118.877( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.522114( 6) 6 92.856( 12) 2 150.000( 17) 0 8 7 H 2 0.958602( 7) 1 105.571( 13) 3 -65.699( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.440517 3 1 1.014110 0.000000 -0.404472 4 1 -0.524001 -0.855882 -0.424348 5 1 -0.504753 0.915236 -0.307743 6 -1 -1.000000 0.000000 0.000000 7 17 0.175488 -1.758870 -3.046451 8 1 0.380009 -0.841606 1.697829 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440517 0.000000 3 H 1.091795 2.105328 0.000000 4 H 1.089579 2.117743 1.760316 0.000000 5 H 1.089559 2.036872 1.775939 1.775057 0.000000 6 X 1.000000 1.753594 2.054322 1.067324 1.085188 7 Cl 3.522114 4.822583 3.282828 2.860087 3.887685 8 H 1.932701 0.958602 2.351608 2.306745 2.809202 6 7 8 6 X 0.000000 7 Cl 3.708943 0.000000 8 H 2.344216 4.836466 0.000000 Interatomic angles: O2-C1-H3=111.7443 O2-C1-H4=112.9209 H3-C1-H4=107.603 O2-C1-H5=106.4063 H3-C1-H5=109.0058 H4-C1-H5=109.0894 O2-C1-X6= 90. H3-C1-X6=158.2557 H4-C1-X6= 61.2545 H5-C1-X6= 62.4021 O2-C1-Cl7=149.877 H3-C1-Cl7= 68.4869 H4-C1-Cl7= 45.1565 H5-C1-Cl7=101.4353 X6-C1-Cl7= 92.8559 C1-O2-H8=105.5705 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.390507 0.361059 0.026310 2 8 -2.713742 -0.203879 -0.044291 3 1 -0.983924 0.313595 1.038464 4 1 -0.681841 -0.133898 -0.637008 5 1 -1.485602 1.405439 -0.269265 6 17 2.106468 -0.057846 -0.004833 7 1 -2.605621 -1.137073 0.146434 ---------------------------------------------------------- Rotational constants (GHZ): 68.4756574 1.6440607 1.6222567 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 80.3636799859 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.274D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.652448011 A.U. after 9 cycles Convg = 0.2783D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36509861 words. Actual scratch disk usage= 36055215 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 = 0.1924483388D-01 E2= -0.6969215718D-01 alpha-beta T2 = 0.1163074891D+00 E2= -0.4542567428D+00 beta-beta T2 = 0.1924483388D-01 E2= -0.6969215718D-01 ANorm= 0.1074614888D+01 E2 = -0.5936410572D+00 EUMP2 = -0.57524608906816D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178557 0.000886359 0.000512445 2 8 0.000350017 -0.000730202 -0.000380989 3 1 -0.000023872 0.000084671 -0.000214027 4 1 0.000007508 0.000003913 -0.000167843 5 1 -0.000037371 0.000044179 -0.000112949 6 17 0.000063657 -0.000236364 0.000223495 7 1 -0.000181383 -0.000052556 0.000139869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886359 RMS 0.000319521 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000241( 1) 3 H 1 0.000057( 2) 2 0.000428( 8) 4 H 1 0.000059( 3) 2 0.000324( 9) 3 -0.000008( 14) 0 5 H 1 0.000086( 4) 2 0.000190( 10) 3 -0.000022( 15) 0 X 1 0.000000( 5) 2 0.000441( 11) 3 -0.000133( 16) 0 6 Cl 1 -0.000072( 6) 6 0.000448( 12) 2 -0.002104( 17) 0 7 H 2 0.000012( 7) 1 0.000257( 13) 3 -0.000326( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002103587 RMS 0.000548392 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 3 4 5 Trust test= 1.34D+00 RLast= 1.32D-02 DXMaxT set to 4.24D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.36166 hoc 0.00074 0.16141 hcoh1 0.02314 -0.00106 0.27531 hcoh2 0.05217 -0.00043 -0.11181 0.27173 hoch -0.00427 0.00779 0.01092 0.00992 0.01835 ch1 -0.00023 0.00011 -0.00018 -0.00009 0.00211 ch2 0.00133 0.00125 -0.00018 -0.00010 0.00083 ch3 -0.00050 -0.00008 -0.00031 -0.00015 0.00322 ho 0.00084 0.00060 -0.00003 -0.00004 -0.00043 hco1 0.11892 -0.00014 -0.05885 0.06048 0.01654 hco2 -0.12002 -0.00028 -0.03727 -0.06187 0.01292 hco3 -0.06642 0.00119 0.06663 -0.02838 0.00518 CO 0.00639 0.00297 0.00079 0.00018 -0.01381 CCl -0.00952 -0.00425 0.00366 0.00004 0.00387 clcxo 0.01990 -0.00071 0.08426 -0.01853 -0.00352 ch1 ch2 ch3 ho hco1 ch1 0.35029 ch2 0.00019 0.35086 ch3 -0.00009 0.00012 0.35350 ho 0.00011 0.00020 0.00013 0.55888 hco1 -0.00039 0.00124 -0.00082 0.00081 0.36916 hco2 -0.00038 0.00086 -0.00072 0.00061 0.05503 hco3 0.00016 0.00082 0.00010 0.00038 0.03997 CO 0.00090 0.00008 0.00132 -0.00038 0.00698 CCl -0.00219 -0.00407 -0.00049 0.00005 -0.00999 clcxo 0.00004 -0.00059 0.00032 -0.00014 0.04665 hco2 hco3 CO CCl clcxo hco2 0.39681 hco3 0.03982 0.39956 CO 0.00567 0.00155 0.37394 CCl -0.00941 0.00025 0.01086 0.00933 clcxo -0.06854 0.13998 -0.00092 0.00895 0.52520 Eigenvalues --- 0.00539 0.01633 0.13182 0.15455 0.16193 Eigenvalues --- 0.31487 0.35022 0.35096 0.35349 0.37456 Eigenvalues --- 0.41923 0.47894 0.55889 0.579601000.00000 RFO step: Lambda=-9.60981985D-06. Quartic linear search produced a step of 0.55946. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.62064 0.00045 0.00022 0.00117 0.00138 1.62203 hoc 1.84255 0.00026 -0.00052 0.00422 0.00370 1.84625 hcoh1 2.12016 -0.00001 0.00078 0.00145 0.00223 2.12240 hcoh2 -2.07479 -0.00002 0.00032 0.00143 0.00175 -2.07305 hoch -1.14667 -0.00033 -0.00647 -0.02146 -0.02793 -1.17460 ch1 2.06319 0.00006 0.00003 0.00040 0.00044 2.06363 ch2 2.05901 0.00006 -0.00068 0.00105 0.00037 2.05938 ch3 2.05897 0.00009 0.00018 0.00042 0.00059 2.05956 ho 1.81149 0.00001 -0.00037 0.00037 0.00000 1.81149 hco1 1.95031 0.00043 0.00089 0.00124 0.00213 1.95244 hco2 1.97084 0.00032 0.00082 0.00189 0.00271 1.97355 hco3 1.85714 0.00019 -0.00054 0.00102 0.00048 1.85762 CO 2.72218 -0.00024 -0.00250 0.00036 -0.00214 2.72004 CCl 6.65583 -0.00007 0.00165 0.00658 0.00823 6.66406 clcxo 2.61799 -0.00210 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000235 0.000300 YES Maximum Displacement 0.027927 0.001800 NO RMS Displacement 0.007697 0.001200 NO Predicted change in Energy=-6.311071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.439385( 1) 3 3 H 1 1.092028( 2) 2 111.866( 8) 4 4 H 1 1.089775( 3) 2 113.076( 9) 3 121.604( 14) 0 5 5 H 1 1.089873( 4) 2 106.434( 10) 3 -118.777( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.526468( 6) 6 92.935( 12) 2 150.000( 17) 0 8 7 H 2 0.958602( 7) 1 105.782( 13) 3 -67.300( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.439385 3 1 1.013461 0.000000 -0.406720 4 1 -0.525401 -0.853883 -0.427140 5 1 -0.503229 0.916250 -0.308334 6 -1 -1.000000 0.000000 0.000000 7 17 0.180579 -1.760921 -3.050004 8 1 0.355990 -0.851006 1.700109 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439385 0.000000 3 H 1.092028 2.105993 0.000000 4 H 1.089775 2.118744 1.760008 0.000000 5 H 1.089873 2.036485 1.774695 1.774254 0.000000 6 X 1.000000 1.752663 2.054129 1.066213 1.086907 7 Cl 3.526468 4.825771 3.283517 2.863659 3.892505 8 H 1.934247 0.958602 2.365419 2.302618 2.809857 6 7 8 6 X 0.000000 7 Cl 3.714450 0.000000 8 H 2.335229 4.839658 0.000000 Interatomic angles: O2-C1-H3=111.8665 O2-C1-H4=113.076 H3-C1-H4=107.5448 O2-C1-H5=106.4338 H3-C1-H5=108.8532 H4-C1-H5=108.979 O2-C1-X6= 90. H3-C1-X6=158.1335 H4-C1-X6= 61.1762 H5-C1-X6= 62.5011 O2-C1-Cl7=149.8701 H3-C1-Cl7= 68.3062 H4-C1-Cl7= 45.1249 H5-C1-Cl7=101.4642 X6-C1-Cl7= 92.9352 C1-O2-H8=105.7824 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.393050 0.361307 0.023804 2 8 -2.715121 -0.204273 -0.040031 3 1 -0.982879 0.323452 1.035165 4 1 -0.683460 -0.135717 -0.637300 5 1 -1.488816 1.403996 -0.278605 6 17 2.108298 -0.057911 -0.004390 7 1 -2.606635 -1.140906 0.132791 ---------------------------------------------------------- Rotational constants (GHZ): 68.4356398 1.6415165 1.6196389 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 80.3351488358 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.273D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.652497006 A.U. after 9 cycles Convg = 0.4658D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36509861 words. Actual scratch disk usage= 36055229 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 = 0.1924053183D-01 E2= -0.6968826163D-01 alpha-beta T2 = 0.1162828001D+00 E2= -0.4542212842D+00 beta-beta T2 = 0.1924053183D-01 E2= -0.6968826163D-01 ANorm= 0.1074599397D+01 E2 = -0.5935978075D+00 EUMP2 = -0.57524609481342D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098591 0.001198649 -0.000481281 2 8 0.000110147 -0.000751941 0.000154957 3 1 -0.000015573 -0.000106857 0.000079701 4 1 0.000043348 -0.000054972 0.000099322 5 1 -0.000037915 -0.000042928 0.000063843 6 17 0.000036863 -0.000227239 0.000260198 7 1 -0.000038278 -0.000014712 -0.000176741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198649 RMS 0.000343194 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000022( 1) 3 H 1 -0.000044( 2) 2 -0.000141( 8) 4 H 1 -0.000017( 3) 2 -0.000208( 9) 3 -0.000125( 14) 0 5 H 1 -0.000037( 4) 2 -0.000115( 10) 3 -0.000106( 15) 0 X 1 0.000000( 5) 2 0.000301( 11) 3 -0.000045( 16) 0 6 Cl 1 -0.000110( 6) 6 0.000283( 12) 2 -0.002176( 17) 0 7 H 2 -0.000049( 7) 1 -0.000308( 13) 3 -0.000071( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002175580 RMS 0.000533718 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 3 4 5 6 Trust test= 9.10D-01 RLast= 2.98D-02 DXMaxT set to 4.24D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.36076 hoc 0.00013 0.16253 hcoh1 0.02239 -0.00045 0.27584 hcoh2 0.05170 0.00007 -0.11140 0.27204 hoch 0.00577 0.00403 0.00794 0.00739 0.01581 ch1 -0.00033 0.00026 -0.00011 -0.00002 0.00171 ch2 0.00149 0.00135 -0.00025 -0.00015 0.00132 ch3 -0.00074 0.00002 -0.00025 -0.00008 0.00319 ho 0.00100 0.00069 0.00000 -0.00002 -0.00119 hco1 0.11805 0.00035 -0.05867 0.06069 0.01720 hco2 -0.12092 0.00048 -0.03683 -0.06149 0.01126 hco3 -0.06637 0.00137 0.06664 -0.02835 0.00478 CO 0.00782 0.00266 0.00053 -0.00007 -0.01545 CCl -0.01087 -0.00120 0.00504 0.00106 0.00012 clcxo 0.01964 -0.00133 0.08383 -0.01885 0.00175 ch1 ch2 ch3 ho hco1 ch1 0.35031 ch2 0.00020 0.35093 ch3 -0.00008 0.00013 0.35349 ho 0.00013 0.00023 0.00015 0.55887 hco1 -0.00034 0.00135 -0.00087 0.00091 0.36905 hco2 -0.00029 0.00093 -0.00070 0.00070 0.05515 hco3 0.00018 0.00092 0.00009 0.00040 0.04002 CO 0.00088 0.00012 0.00138 -0.00049 0.00728 CCl -0.00172 -0.00387 0.00004 0.00047 -0.00789 clcxo -0.00005 -0.00064 0.00023 -0.00010 0.04619 hco2 hco3 CO CCl clcxo hco2 0.39723 hco3 0.03989 0.39958 CO 0.00568 0.00155 0.37349 CCl -0.00694 0.00151 0.01038 0.01062 clcxo -0.06910 0.13998 -0.00027 0.00627 0.52520 Eigenvalues --- 0.00918 0.01297 0.13163 0.15437 0.16263 Eigenvalues --- 0.31436 0.35023 0.35103 0.35347 0.37422 Eigenvalues --- 0.41917 0.47891 0.55889 0.579471000.00000 RFO step: Lambda=-2.30163890D-06. Quartic linear search produced a step of -0.07625. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.62203 0.00028 -0.00011 0.00080 0.00069 1.62272 hoc 1.84625 -0.00031 -0.00028 -0.00159 -0.00187 1.84438 hcoh1 2.12240 -0.00012 -0.00017 -0.00059 -0.00076 2.12164 hcoh2 -2.07305 -0.00011 -0.00013 -0.00055 -0.00069 -2.07373 hoch -1.17460 -0.00007 0.00213 -0.00426 -0.00213 -1.17673 ch1 2.06363 -0.00004 -0.00003 -0.00013 -0.00016 2.06347 ch2 2.05938 -0.00002 -0.00003 -0.00012 -0.00015 2.05923 ch3 2.05956 -0.00004 -0.00005 -0.00004 -0.00008 2.05948 ho 1.81149 -0.00005 0.00000 -0.00008 -0.00008 1.81142 hco1 1.95244 -0.00014 -0.00016 -0.00050 -0.00066 1.95178 hco2 1.97355 -0.00021 -0.00021 -0.00031 -0.00052 1.97303 hco3 1.85762 -0.00011 -0.00004 0.00014 0.00010 1.85772 CO 2.72004 -0.00002 0.00016 0.00000 0.00016 2.72021 CCl 6.66406 -0.00011 -0.00063 -0.00969 -0.01032 6.65374 clcxo 2.61799 -0.00218 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.010319 0.001800 NO RMS Displacement 0.002791 0.001200 NO Predicted change in Energy=-1.189974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.439471( 1) 3 3 H 1 1.091941( 2) 2 111.829( 8) 4 4 H 1 1.089698( 3) 2 113.047( 9) 3 121.561( 14) 0 5 5 H 1 1.089829( 4) 2 106.440( 10) 3 -118.816( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.521007( 6) 6 92.975( 12) 2 150.000( 17) 0 8 7 H 2 0.958560( 7) 1 105.675( 13) 3 -67.422( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.439471 3 1 1.013649 0.000000 -0.406019 4 1 -0.524829 -0.854409 -0.426593 5 1 -0.503821 0.915841 -0.308426 6 -1 -1.000000 0.000000 0.000000 7 17 0.182734 -1.758131 -3.045173 8 1 0.354347 -0.852175 1.698455 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439471 0.000000 3 H 1.091941 2.105544 0.000000 4 H 1.089698 2.118409 1.759930 0.000000 5 H 1.089829 2.036601 1.775107 1.774314 0.000000 6 X 1.000000 1.752734 2.054175 1.066669 1.086317 7 Cl 3.521007 4.820419 3.278197 2.859077 3.887322 8 H 1.933006 0.958560 2.364253 2.299736 2.808897 6 7 8 6 X 0.000000 7 Cl 3.709847 0.000000 8 H 2.333497 4.832412 0.000000 Interatomic angles: O2-C1-H3=111.8287 O2-C1-H4=113.0465 H3-C1-H4=107.5496 O2-C1-H5=106.4396 H3-C1-H5=108.9 H4-C1-H5=108.9934 O2-C1-X6= 90. H3-C1-X6=158.1713 H4-C1-X6= 61.2082 H5-C1-X6= 62.4648 O2-C1-Cl7=149.8665 H3-C1-Cl7= 68.2992 H4-C1-Cl7= 45.1633 H5-C1-Cl7=101.4694 X6-C1-Cl7= 92.9749 C1-O2-H8=105.675 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.390373 0.361368 0.023637 2 8 -2.712607 -0.204116 -0.039616 3 1 -0.980236 0.322801 1.034892 4 1 -0.681494 -0.136273 -0.637638 5 1 -1.486012 1.403959 -0.278993 6 17 2.105467 -0.057935 -0.004365 7 1 -2.602095 -1.140866 0.131042 ---------------------------------------------------------- Rotational constants (GHZ): 68.4526008 1.6455928 1.6236073 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 80.3925620876 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.272D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.652470407 A.U. after 8 cycles Convg = 0.4326D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36509861 words. Actual scratch disk usage= 36055215 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 = 0.1924272944D-01 E2= -0.6969401750D-01 alpha-beta T2 = 0.1162876177D+00 E2= -0.4542381083D+00 beta-beta T2 = 0.1924272944D-01 E2= -0.6969401750D-01 ANorm= 0.1074603683D+01 E2 = -0.5936261433D+00 EUMP2 = -0.57524609655047D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123260 0.001224421 -0.000373302 2 8 0.000111300 -0.000826449 0.000103709 3 1 -0.000013700 -0.000063096 -0.000012720 4 1 0.000021459 -0.000045340 0.000041782 5 1 -0.000014339 -0.000018564 0.000014378 6 17 0.000040413 -0.000250295 0.000217064 7 1 -0.000021874 -0.000020678 0.000009089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224421 RMS 0.000343764 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000113( 1) 3 H 1 -0.000008( 2) 2 0.000035( 8) 4 H 1 0.000009( 3) 2 -0.000101( 9) 3 -0.000080( 14) 0 5 H 1 -0.000013( 4) 2 -0.000023( 10) 3 -0.000042( 15) 0 X 1 0.000000( 5) 2 0.000308( 11) 3 -0.000048( 16) 0 6 Cl 1 -0.000061( 6) 6 0.000290( 12) 2 -0.002162( 17) 0 7 H 2 0.000013( 7) 1 0.000011( 13) 3 -0.000049( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002161503 RMS 0.000521362 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 3 4 5 6 7 Trust test= 1.46D+00 RLast= 1.08D-02 DXMaxT set to 4.24D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.35836 hoc 0.00187 0.16301 hcoh1 0.02294 -0.00086 0.27570 hcoh2 0.05227 -0.00009 -0.11151 0.27196 hoch 0.01652 0.00371 0.00491 0.00561 0.01363 ch1 -0.00017 0.00024 -0.00015 -0.00005 0.00140 ch2 0.00186 0.00147 -0.00036 -0.00021 0.00172 ch3 -0.00081 -0.00004 -0.00026 -0.00009 0.00277 ho 0.00114 0.00084 -0.00002 -0.00001 -0.00092 hco1 0.11809 0.00068 -0.05874 0.06072 0.01838 hco2 -0.12056 -0.00005 -0.03701 -0.06164 0.00785 hco3 -0.06641 0.00131 0.06661 -0.02837 0.00403 CO 0.00812 0.00355 0.00060 0.00007 -0.01222 CCl 0.00272 -0.00079 0.00142 -0.00103 -0.00248 clcxo 0.01989 -0.00192 0.08360 -0.01906 0.00068 ch1 ch2 ch3 ho hco1 ch1 0.35030 ch2 0.00022 0.35101 ch3 -0.00008 0.00013 0.35348 ho 0.00014 0.00025 0.00015 0.55889 hco1 -0.00033 0.00148 -0.00094 0.00098 0.36901 hco2 -0.00032 0.00091 -0.00071 0.00068 0.05498 hco3 0.00019 0.00096 0.00009 0.00040 0.03998 CO 0.00094 0.00022 0.00140 -0.00041 0.00769 CCl -0.00201 -0.00337 -0.00035 0.00101 -0.00575 clcxo -0.00009 -0.00068 0.00020 -0.00014 0.04603 hco2 hco3 CO CCl clcxo hco2 0.39719 hco3 0.03996 0.39965 CO 0.00564 0.00153 0.37380 CCl -0.01079 0.00095 0.01476 0.00570 clcxo -0.06921 0.13998 -0.00036 0.00373 0.52520 Eigenvalues --- 0.00433 0.01134 0.12953 0.15423 0.16314 Eigenvalues --- 0.31403 0.35022 0.35109 0.35345 0.37450 Eigenvalues --- 0.41920 0.47886 0.55891 0.578851000.00000 RFO step: Lambda=-1.31539867D-06. Quartic linear search produced a step of 0.75364. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.62272 0.00029 0.00052 0.00121 0.00173 1.62445 hoc 1.84438 0.00001 -0.00141 0.00158 0.00017 1.84455 hcoh1 2.12164 -0.00008 -0.00057 -0.00027 -0.00085 2.12079 hcoh2 -2.07373 -0.00004 -0.00052 -0.00022 -0.00073 -2.07446 hoch -1.17673 -0.00005 -0.00161 -0.00529 -0.00689 -1.18362 ch1 2.06347 -0.00001 -0.00012 0.00003 -0.00010 2.06337 ch2 2.05923 0.00001 -0.00011 0.00001 -0.00010 2.05913 ch3 2.05948 -0.00001 -0.00006 0.00005 -0.00002 2.05946 ho 1.81142 0.00001 -0.00006 0.00011 0.00005 1.81146 hco1 1.95178 0.00003 -0.00050 0.00012 -0.00038 1.95140 hco2 1.97303 -0.00010 -0.00039 0.00007 -0.00032 1.97272 hco3 1.85772 -0.00002 0.00008 0.00039 0.00047 1.85819 CO 2.72021 0.00011 0.00012 0.00068 0.00080 2.72101 CCl 6.65374 -0.00006 -0.00778 -0.00824 -0.01602 6.63772 clcxo 2.61799 -0.00216 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.016020 0.001800 NO RMS Displacement 0.004543 0.001200 NO Predicted change in Energy=-1.049175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.439895( 1) 3 3 H 1 1.091890( 2) 2 111.807( 8) 4 4 H 1 1.089646( 3) 2 113.028( 9) 3 121.512( 14) 0 5 5 H 1 1.089821( 4) 2 106.466( 10) 3 -118.858( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.512530( 6) 6 93.074( 12) 2 150.000( 17) 0 8 7 H 2 0.958586( 7) 1 105.685( 13) 3 -67.817( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.439895 3 1 1.013754 0.000000 -0.405619 4 1 -0.524152 -0.854927 -0.426254 5 1 -0.504418 0.915339 -0.308913 6 -1 -1.000000 0.000000 0.000000 7 17 0.188375 -1.753738 -3.037563 8 1 0.348458 -0.854579 1.699043 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439895 0.000000 3 H 1.091890 2.105617 0.000000 4 H 1.089646 2.118525 1.759682 0.000000 5 H 1.089821 2.037305 1.775399 1.774260 0.000000 6 X 1.000000 1.753083 2.054198 1.067251 1.085760 7 Cl 3.512530 4.812350 3.268634 2.852102 3.879363 8 H 1.933514 0.958586 2.366965 2.297463 2.809251 6 7 8 6 X 0.000000 7 Cl 3.703325 0.000000 8 H 2.331393 4.823851 0.000000 Interatomic angles: O2-C1-H3=111.8072 O2-C1-H4=113.0283 H3-C1-H4=107.535 O2-C1-H5=106.4664 H3-C1-H5=108.9307 H4-C1-H5=108.993 O2-C1-X6= 90. H3-C1-X6=158.1928 H4-C1-X6= 61.2473 H5-C1-X6= 62.4292 O2-C1-Cl7=149.8575 H3-C1-Cl7= 68.22 H4-C1-Cl7= 45.2332 H5-C1-Cl7=101.481 X6-C1-Cl7= 93.0742 C1-O2-H8=105.6847 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.386097 0.361657 0.022929 2 8 -2.708861 -0.203898 -0.038251 3 1 -0.974795 0.323035 1.033653 4 1 -0.678343 -0.136875 -0.638794 5 1 -1.481488 1.404064 -0.280378 6 17 2.101159 -0.058075 -0.004246 7 1 -2.597595 -1.141705 0.126139 ---------------------------------------------------------- Rotational constants (GHZ): 68.4471694 1.6517862 1.6295975 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 80.4719685157 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.273D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 13832721. SCF Done: E(RHF) = -574.652431813 A.U. after 9 cycles Convg = 0.2971D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 36509861 words. Actual scratch disk usage= 36055215 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 = 0.1924706934D-01 E2= -0.6970125033D-01 alpha-beta T2 = 0.1163030324D+00 E2= -0.4542632255D+00 beta-beta T2 = 0.1924706934D-01 E2= -0.6970125033D-01 ANorm= 0.1074614894D+01 E2 = -0.5936657261D+00 EUMP2 = -0.57524609753941D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061487 0.001103435 -0.000130290 2 8 0.000027500 -0.000776101 -0.000034814 3 1 -0.000023846 -0.000040037 -0.000034777 4 1 0.000005587 -0.000028117 0.000040366 5 1 0.000006585 0.000006088 0.000062478 6 17 0.000042266 -0.000284753 0.000147758 7 1 0.000003396 0.000019484 -0.000050721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103435 RMS 0.000305514 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000086( 1) 3 H 1 -0.000009( 2) 2 0.000085( 8) 4 H 1 0.000004( 3) 2 -0.000093( 9) 3 -0.000037( 14) 0 5 H 1 -0.000016( 4) 2 -0.000125( 10) 3 0.000017( 15) 0 X 1 0.000000( 5) 2 0.000295( 11) 3 -0.000039( 16) 0 6 Cl 1 0.000017( 6) 6 0.000275( 12) 2 -0.002124( 17) 0 7 H 2 -0.000030( 7) 1 -0.000080( 13) 3 0.000018( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002124213 RMS 0.000512364 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 3 4 5 6 7 8 Trust test= 9.43D-01 RLast= 1.76D-02 DXMaxT set to 4.24D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 hoch clcx 0.35478 hoc 0.00211 0.16310 hcoh1 0.02373 -0.00092 0.27552 hcoh2 0.05270 -0.00016 -0.11160 0.27197 hoch 0.02776 0.00210 0.00278 0.00567 0.01500 ch1 -0.00006 0.00025 -0.00018 -0.00007 0.00100 ch2 0.00190 0.00149 -0.00035 -0.00020 0.00187 ch3 -0.00071 0.00000 -0.00030 -0.00012 0.00201 ho 0.00126 0.00084 -0.00004 -0.00003 -0.00140 hco1 0.11774 0.00072 -0.05869 0.06081 0.02090 hco2 -0.11997 0.00007 -0.03721 -0.06184 0.00323 hco3 -0.06608 0.00147 0.06649 -0.02854 0.00000 CO 0.00818 0.00355 0.00065 0.00010 -0.01191 CCl 0.01428 -0.00309 -0.00045 -0.00086 -0.00126 clcxo 0.01999 -0.00188 0.08355 -0.01909 0.00022 ch1 ch2 ch3 ho hco1 ch1 0.35030 ch2 0.00023 0.35104 ch3 -0.00009 0.00014 0.35347 ho 0.00014 0.00024 0.00016 0.55889 hco1 -0.00032 0.00155 -0.00098 0.00101 0.36897 hco2 -0.00032 0.00099 -0.00072 0.00068 0.05489 hco3 0.00019 0.00098 0.00012 0.00042 0.03989 CO 0.00093 0.00011 0.00146 -0.00041 0.00781 CCl -0.00234 -0.00309 -0.00092 0.00017 -0.00249 clcxo -0.00008 -0.00060 0.00016 -0.00015 0.04604 hco2 hco3 CO CCl clcxo hco2 0.39733 hco3 0.04017 0.39993 CO 0.00565 0.00157 0.37382 CCl -0.01451 -0.00315 0.01289 0.00755 clcxo -0.06917 0.13995 -0.00044 0.00492 0.52520 Eigenvalues --- 0.00561 0.01170 0.12869 0.15418 0.16325 Eigenvalues --- 0.31382 0.35022 0.35113 0.35342 0.37435 Eigenvalues --- 0.41919 0.47885 0.55891 0.578341000.00000 RFO step: Lambda=-3.09892918D-07. Quartic linear search produced a step of -0.01988. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.62445 0.00028 -0.00003 0.00080 0.00077 1.62522 hoc 1.84455 -0.00008 0.00000 -0.00047 -0.00047 1.84407 hcoh1 2.12079 -0.00004 0.00002 -0.00025 -0.00024 2.12055 hcoh2 -2.07446 0.00002 0.00001 -0.00021 -0.00020 -2.07466 hoch -1.18362 0.00002 0.00014 -0.00034 -0.00020 -1.18382 ch1 2.06337 -0.00001 0.00000 -0.00002 -0.00002 2.06335 ch2 2.05913 0.00000 0.00000 0.00001 0.00002 2.05915 ch3 2.05946 -0.00002 0.00000 -0.00004 -0.00004 2.05942 ho 1.81146 -0.00003 0.00000 -0.00005 -0.00006 1.81141 hco1 1.95140 0.00008 0.00001 0.00001 0.00002 1.95142 hco2 1.97272 -0.00009 0.00001 -0.00001 0.00000 1.97271 hco3 1.85819 -0.00012 -0.00001 -0.00014 -0.00015 1.85804 CO 2.72101 -0.00009 -0.00002 -0.00026 -0.00028 2.72073 CCl 6.63772 0.00002 0.00032 0.00056 0.00088 6.63860 clcxo 2.61799 -0.00212 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000876 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-1.553517D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 93.0742 -DE/DX = 0.0003 ! ! hoc 105.6847 -DE/DX = -0.0001 ! ! hcoh1 121.5123 -DE/DX = 0. ! ! hcoh2 -118.8579 -DE/DX = 0. ! ! hoch -67.8166 -DE/DX = 0. ! ! ch1 1.0919 -DE/DX = 0. ! ! ch2 1.0896 -DE/DX = 0. ! ! ch3 1.0898 -DE/DX = 0. ! ! ho 0.9586 -DE/DX = 0. ! ! hco1 111.8072 -DE/DX = 0.0001 ! ! hco2 113.0283 -DE/DX = -0.0001 ! ! hco3 106.4664 -DE/DX = -0.0001 ! ! CO 1.4399 -DE/DX = -0.0001 ! ! CCl 3.5125 -DE/DX = 0. ! ! clcxo 150. -DE/DX = -0.0021 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.439895( 1) 3 3 H 1 1.091890( 2) 2 111.807( 8) 4 4 H 1 1.089646( 3) 2 113.028( 9) 3 121.512( 14) 0 5 5 H 1 1.089821( 4) 2 106.466( 10) 3 -118.858( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 3.512530( 6) 6 93.074( 12) 2 150.000( 17) 0 8 7 H 2 0.958586( 7) 1 105.685( 13) 3 -67.817( 18) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.439895 3 1 1.013754 0.000000 -0.405619 4 1 -0.524152 -0.854927 -0.426254 5 1 -0.504418 0.915339 -0.308913 6 -1 -1.000000 0.000000 0.000000 7 17 0.188375 -1.753738 -3.037563 8 1 0.348458 -0.854579 1.699043 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439895 0.000000 3 H 1.091890 2.105617 0.000000 4 H 1.089646 2.118525 1.759682 0.000000 5 H 1.089821 2.037305 1.775399 1.774260 0.000000 6 X 1.000000 1.753083 2.054198 1.067251 1.085760 7 Cl 3.512530 4.812350 3.268634 2.852102 3.879363 8 H 1.933514 0.958586 2.366965 2.297463 2.809251 6 7 8 6 X 0.000000 7 Cl 3.703325 0.000000 8 H 2.331393 4.823851 0.000000 Interatomic angles: O2-C1-H3=111.8072 O2-C1-H4=113.0283 H3-C1-H4=107.535 O2-C1-H5=106.4664 H3-C1-H5=108.9307 H4-C1-H5=108.993 O2-C1-X6= 90. H3-C1-X6=158.1928 H4-C1-X6= 61.2473 H5-C1-X6= 62.4292 O2-C1-Cl7=149.8575 H3-C1-Cl7= 68.22 H4-C1-Cl7= 45.2332 H5-C1-Cl7=101.481 X6-C1-Cl7= 93.0742 C1-O2-H8=105.6847 Stoichiometry CH4ClO(1-) Framework group C1[X(CH4ClO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.386097 0.361657 0.022929 2 8 -2.708861 -0.203898 -0.038251 3 1 -0.974795 0.323035 1.033653 4 1 -0.678343 -0.136875 -0.638794 5 1 -1.481488 1.404064 -0.280378 6 17 2.101159 -0.058075 -0.004246 7 1 -2.597595 -1.141705 0.126139 ---------------------------------------------------------- Rotational constants (GHZ): 68.4471694 1.6517862 1.6295975 Isotopes: C-12,O-16,H-1,H-1,H-1,Cl-35,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions 154 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 80.4719685157 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.51492 -20.43415 -11.12739 -10.23968 -7.70656 Alpha occ. eigenvalues -- -7.70653 -7.70653 -1.22942 -0.78544 -0.74566 Alpha occ. eigenvalues -- -0.55841 -0.47880 -0.45695 -0.37502 -0.32069 Alpha occ. eigenvalues -- -0.16357 -0.16254 -0.16248 Alpha virt. eigenvalues -- 0.18588 0.21917 0.22574 0.25554 0.29756 Alpha virt. eigenvalues -- 0.30087 0.30231 0.36503 0.37310 0.39266 Alpha virt. eigenvalues -- 0.41592 0.42868 0.43943 0.45495 0.47916 Alpha virt. eigenvalues -- 0.50258 0.55926 0.67719 0.69243 0.82258 Alpha virt. eigenvalues -- 0.83585 0.84969 0.85392 0.91477 0.95156 Alpha virt. eigenvalues -- 0.97040 1.02943 1.18098 1.30603 1.36205 Alpha virt. eigenvalues -- 1.38255 1.39386 1.45811 1.45856 1.46088 Alpha virt. eigenvalues -- 1.46568 1.48424 1.50858 1.58632 1.74103 Alpha virt. eigenvalues -- 1.80518 1.86319 1.90778 1.94125 1.95550 Alpha virt. eigenvalues -- 2.09111 2.10888 2.21664 2.44401 2.47997 Alpha virt. eigenvalues -- 2.56304 2.64889 2.81382 2.89195 2.90594 Alpha virt. eigenvalues -- 2.91159 2.94202 2.94853 2.95948 3.00416 Alpha virt. eigenvalues -- 3.14089 3.30674 3.45927 3.60046 3.69932 Alpha virt. eigenvalues -- 3.80974 4.28684 4.31541 4.43522 4.55191 Alpha virt. eigenvalues -- 5.67964 6.04993 6.30137 10.55625 25.20641 Alpha virt. eigenvalues -- 26.94914 26.95536 27.04947 51.71824 219.38566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.795397 0.125278 0.428612 0.436550 0.420899 0.001524 2 O 0.125278 8.180480 -0.037849 -0.032064 -0.061071 -0.000185 3 H 0.428612 -0.037849 0.562217 -0.028686 -0.032216 -0.005259 4 H 0.436550 -0.032064 -0.028686 0.500070 -0.025728 -0.007390 5 H 0.420899 -0.061071 -0.032216 -0.025728 0.602023 0.001093 6 Cl 0.001524 -0.000185 -0.005259 -0.007390 0.001093 17.984789 7 H -0.020031 0.282050 -0.008443 -0.008052 0.010331 0.000144 7 1 C -0.020031 2 O 0.282050 3 H -0.008443 4 H -0.008052 5 H 0.010331 6 Cl 0.000144 7 H 0.496013 Total atomic charges: 1 1 C -0.188228 2 O -0.456638 3 H 0.121624 4 H 0.165300 5 H 0.084670 6 Cl -0.974715 7 H 0.247988 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.183365 2 O -0.208650 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.974715 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 668.2510 Charge= -1.0000 electrons Dipole moment (Debye): X= -7.3795 Y= -0.6875 Z= 0.3405 Tot= 7.4192 Quadrupole moment (Debye-Ang): XX= -63.0012 YY= -27.9063 ZZ= -30.7780 XY= 3.3638 XZ= -0.9388 YZ= -0.4057 Octapole moment (Debye-Ang**2): XXX= -32.2959 YYY= -3.5131 ZZZ= 0.5920 XYY= -16.1121 XXY= -6.7297 XXZ= 2.6173 XZZ= -7.7596 YZZ= -0.4392 YYZ= 0.0166 XYZ= 1.2941 Hexadecapole moment (Debye-Ang**3): XXXX= -1062.5751 YYYY= -52.9484 ZZZZ= -46.3287 XXXY= 28.8088 XXXZ= -6.3891 YYYX= 12.2065 YYYZ= -1.3033 ZZZX= -0.7759 ZZZY= -0.0238 XXYY= -132.6745 XXZZ= -152.9794 YYZZ= -17.6342 XXYZ= -3.3905 YYXZ= -0.4441 ZZXY= 1.7012 N-N= 8.047196851574D+01 E-N=-1.535054916539D+03 KE= 5.745556080223D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\01-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\O,1,CO\H,1,ch1,2,hco1\H,1,ch2,2, hco2,3,hcoh1,0\H,1,ch3,2,hco3,3,hcoh2,0\X,1,1.,2,90.,3,180.,0\Cl,1,CCl ,6,clcx,2,clcxo,0\H,2,ho,1,hoc,3,hoch,0\\clcx=93.07422119\hoc=105.6846 9253\hcoh1=121.51227489\hcoh2=-118.85793592\hoch=-67.8166122\ch1=1.091 88989\ch2=1.08964569\ch3=1.08982063\ho=0.95858558\hco1=111.80715454\hc o2=113.02830697\hco3=106.46640829\CO=1.4398954\CCl=3.51253001\clcxo=15 0.\\Version=SGI-G94RevC.3\HF=-574.6524318\MP2=-575.2460975\RMSD=2.971e -09\RMSF=3.055e-04\Dipole=0.0665119,0.9359417,2.776366\PG=C01 [X(C1H4C l1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 53 minutes 57.1 seconds. File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94