Entering Gaussian System, Link 0=g94 Input=path2_40_res.com Output=path2_40_res.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-1089.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 1102. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevC.3 26-Sep-1995 28-Feb-1998 *************************************** %chk=/itchy-tmp/path2_40 %mem=16000000 %rwf=/itchy-tmp/path2_40 %d2e=/itchy-tmp/path2_40 %int=/itchy-tmp/path2_40 Default route: MaxDisk=1800000000 ------------------------------------------------------- # MP2(full)/6-311+G** opt=(z-matrix,restart) optcyc=100 ------------------------------------------------------- 1/6=100,10=7,35=1/3(1); 99//99; 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/6=100/3(-8); 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Restoring state from the checkpoint file "/itchy-tmp/path2_40.chk". Title: MP2(full)/6-311+G**, SN2(MeCl by hydroxide) Route: # MP2(FULL)/6-311+G** OPT=(Z-MATRIX) OPTCYC=100 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a local minimum. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 21 22 23 24 25 26 27 28 31 29 32 33 34 35 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.13703 hoc 0.06099 0.21997 hcoh1 0.01816 0.01995 0.24956 hcoh2 -0.00207 0.00190 -0.13181 0.24019 clcxo 0.00258 0.01295 -0.00798 0.00223 0.07048 hoch -0.03570 0.00226 0.00305 0.00491 0.04749 ch1 0.01788 0.01109 0.01107 0.00074 -0.00413 ch2 0.01773 0.01266 0.01390 0.00466 -0.00373 ch3 0.00567 0.00824 -0.00257 -0.00708 -0.00115 ho 0.01026 0.00449 -0.00430 -0.00033 0.01294 hco1 0.01290 -0.00675 -0.06483 0.05725 0.00267 hco2 0.00273 -0.00853 -0.01553 -0.06365 0.00686 hco3 0.07011 0.05763 0.07502 -0.01490 -0.01930 CO -0.09070 -0.00369 -0.04686 0.00463 0.04566 CCl 0.00338 -0.00400 0.00085 0.00060 0.00575 hoch ch1 ch2 ch3 ho hoch 0.05263 ch1 -0.00075 0.35750 ch2 0.00038 0.00749 0.35753 ch3 -0.00193 0.00221 0.00336 0.35330 ho 0.00604 -0.00068 -0.00038 0.00116 0.56174 hco1 0.00176 -0.01024 -0.00954 -0.00652 0.00078 hco2 0.01260 -0.01310 -0.01162 -0.00845 0.00154 hco3 -0.02096 0.01506 0.01831 0.00394 -0.00536 CO 0.01954 -0.02403 -0.02437 0.00128 0.01825 CCl 0.00402 -0.00049 -0.00067 -0.00047 -0.00063 hco1 hco2 hco3 CO CCl hco1 0.37571 hco2 0.03185 0.37609 hco3 0.06241 0.05085 0.45148 CO 0.04491 0.06593 -0.07158 0.53347 CCl -0.00040 0.00007 -0.00037 -0.00117 0.00788 Eigenvalues --- 0.00245 0.08363 0.09122 0.11489 0.21537 Eigenvalues --- 0.25160 0.32155 0.34980 0.35175 0.36852 Eigenvalues --- 0.44794 0.52142 0.56060 0.655951000.00000 RFO step: Lambda=-7.76679671D-04. Quartic linear search produced a step of 0.14133. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.37798 -0.00227 0.01470 -0.01665 -0.00195 2.37603 hoc 1.88387 0.00550 -0.00307 0.03161 0.02854 1.91242 hcoh1 2.11900 -0.00406 -0.00005 -0.00685 -0.00689 2.11210 hcoh2 -2.09315 0.00124 0.00038 -0.00224 -0.00186 -2.09501 clcxo 0.41492 0.00238 0.01720 -0.01179 0.00541 0.42033 hoch -0.43793 0.00184 0.00264 0.00868 0.01132 -0.42661 ch1 2.07612 -0.00138 -0.00044 -0.00131 -0.00175 2.07437 ch2 2.08567 -0.00126 -0.00063 -0.00079 -0.00143 2.08425 ch3 2.07489 -0.00057 -0.00029 -0.00167 -0.00196 2.07293 ho 1.83801 0.00562 -0.00036 0.00909 0.00872 1.84673 hco1 1.94130 0.00424 -0.00019 0.01057 0.01038 1.95168 hco2 1.94723 0.00281 -0.00023 0.00436 0.00413 1.95136 hco3 1.93901 -0.00774 -0.00198 -0.01523 -0.01721 1.92180 CO 2.62275 0.01537 0.00172 0.02181 0.02353 2.64628 CCl 7.55890 -0.00559 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.015369 0.000450 NO RMS Force 0.005477 0.000300 NO Maximum Displacement 0.028543 0.001800 NO RMS Displacement 0.011794 0.001200 NO Predicted change in Energy=-4.121963D-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 1.400352( 1) 3 3 H 1 1.097711( 2) 2 111.823( 8) 4 4 H 1 1.102936( 3) 2 111.805( 9) 3 121.015( 14) 0 5 5 H 1 1.096947( 4) 2 110.111( 10) 3 -120.035( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 4.000000( 6) 6 136.137( 12) 2 24.083( 17) 0 8 7 H 2 0.977247( 7) 1 109.573( 13) 3 -24.443( 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 1.400352 3 1 1.019045 0.000000 -0.408063 4 1 -0.527635 -0.877628 -0.409680 5 1 -0.515580 0.891745 -0.377174 6 -1 -1.000000 0.000000 0.000000 7 17 2.883977 -1.131044 2.530498 8 1 0.838250 -0.381004 1.727742 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400352 0.000000 3 H 1.097711 2.075769 0.000000 4 H 1.102936 2.079626 1.778329 0.000000 5 H 1.096947 2.054417 1.775172 1.769713 0.000000 6 X 1.000000 1.720751 2.059869 1.077589 1.082651 7 Cl 4.000000 3.297546 3.659558 4.510872 4.909502 8 H 1.957785 0.977247 2.177043 2.584735 2.807743 6 7 8 6 X 0.000000 7 Cl 4.771578 0.000000 8 H 2.551357 2.322062 0.000000 Interatomic angles: O2-C1-H3=111.823 O2-C1-H4=111.8048 H3-C1-H4=107.82 O2-C1-H5=110.111 H3-C1-H5=107.9696 H4-C1-H5=107.1155 O2-C1-X6= 90. H3-C1-X6=158.177 H4-C1-X6= 61.4196 H5-C1-X6= 61.9648 O2-C1-Cl7= 50.756 H3-C1-Cl7= 64.2686 H4-C1-Cl7=110.7876 H5-C1-Cl7=141.8378 X6-C1-Cl7=136.1366 C1-O2-H8=109.5733 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 2.143329 0.441405 -0.000864 2 8 1.360316 -0.719573 -0.003124 3 1 1.584878 1.310967 -0.370951 4 1 2.514242 0.683429 1.009243 5 1 3.021937 0.305026 -0.643313 6 17 -1.839912 0.075629 -0.000652 7 1 0.414951 -0.476968 0.046272 ---------------------------------------------------------- Rotational constants (GHZ): 34.2122187 2.2785383 2.1652698 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 85.9025560579 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.678D-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) = -574.662627678 A.U. after 10 cycles Convg = 0.2688D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.11380564D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37322920 words. Actual scratch disk usage= 36859672 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 = 0.1945865445D-01 E2= -0.7034412064D-01 alpha-beta T2 = 0.1166244521D+00 E2= -0.4552740057D+00 beta-beta T2 = 0.1945865445D-01 E2= -0.7034412064D-01 ANorm= 0.1074961284D+01 E2 = -0.5959622470D+00 EUMP2 = -0.57525858992459D+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= 2.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004386184 -0.004725286 -0.004087050 2 8 -0.002768521 0.002670740 0.004802026 3 1 -0.000980612 0.000123385 0.000170477 4 1 0.001443980 0.000578997 0.000506905 5 1 0.000062157 0.000522299 0.002519633 6 17 -0.004261135 0.001248528 -0.003198500 7 1 0.002117947 -0.000418663 -0.000713491 ------------------------------------------------------------------- Cartesian Forces: Max 0.004802026 RMS 0.002596269 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.004089( 1) 3 H 1 -0.000974( 2) 2 0.000428( 8) 4 H 1 -0.001340( 3) 2 -0.000021( 9) 3 -0.001817( 14) 0 5 H 1 -0.000471( 4) 2 -0.005205( 10) 3 0.000614( 15) 0 X 1 0.000000( 5) 2 0.002945( 11) 3 0.002303( 16) 0 6 Cl 1 -0.005449( 6) 6 -0.003628( 12) 2 0.000866( 17) 0 7 H 2 0.001741( 7) 1 -0.002542( 13) 3 0.000862( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005448737 RMS 0.002565232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 21 22 23 24 25 26 27 28 31 29 32 33 34 35 36 Trust test= 1.20D+00 RLast= 4.57D-02 DXMaxT set to 1.58D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.12446 hoc 0.08505 0.27138 hcoh1 0.01030 0.02839 0.24302 hcoh2 -0.00232 -0.00409 -0.13131 0.24044 clcxo 0.01287 0.01487 -0.00088 0.00058 0.05952 hoch -0.02685 0.00182 0.00743 0.00297 0.04026 ch1 0.01509 0.01745 0.00838 0.00074 -0.00057 ch2 0.01498 0.02211 0.01065 0.00450 0.00071 ch3 0.00343 0.01015 -0.00448 -0.00697 0.00069 ho 0.02088 -0.00118 0.00333 -0.00136 0.00567 hco1 0.02326 0.00027 -0.05879 0.05563 -0.00064 hco2 0.00799 -0.00368 -0.01352 -0.06470 0.00493 hco3 0.04848 0.08203 0.05672 -0.01367 0.00040 CO -0.06207 -0.01416 -0.02823 0.00119 0.02473 CCl 0.00279 -0.00407 0.00071 0.00050 0.00548 hoch ch1 ch2 ch3 ho hoch 0.05162 ch1 0.00180 0.35652 ch2 0.00381 0.00638 0.35636 ch3 -0.00052 0.00141 0.00241 0.35278 ho 0.00016 0.00267 0.00377 0.00329 0.55308 hco1 -0.00185 -0.00712 -0.00536 -0.00494 -0.00514 hco2 0.01184 -0.01185 -0.00987 -0.00793 -0.00054 hco3 -0.00512 0.00759 0.00939 -0.00120 0.01586 CO 0.00675 -0.01556 -0.01356 0.00668 -0.00310 CCl 0.00395 -0.00049 -0.00070 -0.00053 -0.00061 hco1 hco2 hco3 CO CCl hco1 0.37381 hco2 0.03170 0.37611 hco3 0.07903 0.05701 0.40125 CO 0.03093 0.06113 -0.01798 0.48207 CCl -0.00041 0.00008 -0.00048 -0.00130 0.00788 Eigenvalues --- 0.00456 0.07768 0.08808 0.10500 0.22550 Eigenvalues --- 0.26177 0.32320 0.34986 0.35135 0.37442 Eigenvalues --- 0.44785 0.52478 0.54233 0.566051000.00000 RFO step: Lambda=-2.52535630D-04. Quartic linear search produced a step of 0.26794. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.37603 -0.00363 -0.00052 -0.06291 -0.06343 2.31260 hoc 1.91242 -0.00254 0.00765 0.00016 0.00781 1.92022 hcoh1 2.11210 -0.00182 -0.00185 0.00474 0.00290 2.11500 hcoh2 -2.09501 0.00061 -0.00050 0.00445 0.00395 -2.09106 clcxo 0.42033 0.00087 0.00145 0.08274 0.08419 0.50451 hoch -0.42661 0.00086 0.00303 -0.08587 -0.08284 -0.50945 ch1 2.07437 -0.00097 -0.00047 0.00061 0.00015 2.07452 ch2 2.08425 -0.00134 -0.00038 -0.00067 -0.00105 2.08320 ch3 2.07293 -0.00047 -0.00052 -0.00053 -0.00105 2.07188 ho 1.84673 0.00174 0.00234 0.00305 0.00539 1.85212 hco1 1.95168 0.00043 0.00278 0.00425 0.00703 1.95871 hco2 1.95136 -0.00002 0.00111 0.00418 0.00529 1.95665 hco3 1.92180 -0.00520 -0.00461 -0.00749 -0.01210 1.90970 CO 2.64628 0.00409 0.00630 -0.00958 -0.00328 2.64300 CCl 7.55890 -0.00545 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.005205 0.000450 NO RMS Force 0.002311 0.000300 NO Maximum Displacement 0.084188 0.001800 NO RMS Displacement 0.034952 0.001200 NO Predicted change in Energy=-1.475038D-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 1.398618( 1) 3 3 H 1 1.097788( 2) 2 112.226( 8) 4 4 H 1 1.102382( 3) 2 112.108( 9) 3 121.180( 14) 0 5 5 H 1 1.096391( 4) 2 109.418( 10) 3 -119.809( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 4.000000( 6) 6 132.502( 12) 2 28.907( 17) 0 8 7 H 2 0.980100( 7) 1 110.021( 13) 3 -29.189( 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 1.398618 3 1 1.016221 0.000000 -0.415251 4 1 -0.528780 -0.873793 -0.414879 5 1 -0.514026 0.897213 -0.364498 6 -1 -1.000000 0.000000 0.000000 7 17 2.702469 -1.425501 2.581591 8 1 0.803935 -0.449103 1.734164 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398618 0.000000 3 H 1.097788 2.079140 0.000000 4 H 1.102382 2.081319 1.774976 0.000000 5 H 1.096391 2.043965 1.774605 1.771783 0.000000 6 X 1.000000 1.719340 2.058538 1.075958 1.083522 7 Cl 4.000000 3.276403 3.722438 4.441191 4.941688 8 H 1.963499 0.980100 2.206069 2.564152 2.820278 6 7 8 6 X 0.000000 7 Cl 4.733385 0.000000 8 H 2.542282 2.296936 0.000000 Interatomic angles: O2-C1-H3=112.226 O2-C1-H4=112.1076 H3-C1-H4=107.5581 O2-C1-H5=109.4177 H3-C1-H5=107.9535 H4-C1-H5=107.3759 O2-C1-X6= 90. H3-C1-X6=157.774 H4-C1-X6= 61.3361 H5-C1-X6= 62.0413 O2-C1-Cl7= 49.8045 H3-C1-Cl7= 67.5865 H4-C1-Cl7=106.5284 H5-C1-Cl7=145.3813 X6-C1-Cl7=132.5021 C1-O2-H8=110.0207 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 2.148407 0.433006 -0.000822 2 8 1.344646 -0.711589 -0.000032 3 1 1.651422 1.289081 -0.475458 4 1 2.436030 0.738687 1.018530 5 1 3.072487 0.229105 -0.554513 6 17 -1.835645 0.076172 -0.000317 7 1 0.398413 -0.457122 0.022020 ---------------------------------------------------------- Rotational constants (GHZ): 34.9271885 2.2873042 2.1759974 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 86.0749691432 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.671D-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) = -574.662659735 A.U. after 10 cycles Convg = 0.3778D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.11166828D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37295044 words. Actual scratch disk usage= 36832152 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 = 0.1947544933D-01 E2= -0.7038822320D-01 alpha-beta T2 = 0.1166596855D+00 E2= -0.4553758008D+00 beta-beta T2 = 0.1947544933D-01 E2= -0.7038822320D-01 ANorm= 0.1074993295D+01 E2 = -0.5961522472D+00 EUMP2 = -0.57525881198230D+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= 2.96D-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 0.004088810 -0.004316102 -0.004030900 2 8 -0.000895435 0.002372147 0.006326722 3 1 -0.000504184 0.000274384 0.000460734 4 1 0.000929789 0.000341223 0.000455157 5 1 -0.000101266 0.000248886 0.001622035 6 17 -0.003733685 0.001834989 -0.003246665 7 1 0.000215973 -0.000755528 -0.001587084 ------------------------------------------------------------------- Cartesian Forces: Max 0.006326722 RMS 0.002521048 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.004740( 1) 3 H 1 -0.000641( 2) 2 -0.000489( 8) 4 H 1 -0.000888( 3) 2 -0.000272( 9) 3 -0.001194( 14) 0 5 H 1 -0.000288( 4) 2 -0.003353( 10) 3 0.000070( 15) 0 X 1 0.000000( 5) 2 0.001634( 11) 3 0.000687( 16) 0 6 Cl 1 -0.005272( 6) 6 -0.001763( 12) 2 -0.000206( 17) 0 7 H 2 -0.000020( 7) 1 -0.003115( 13) 3 -0.000965( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005271876 RMS 0.002127225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 22 24 25 26 27 28 31 29 32 33 34 35 36 37 Trust test= 1.51D+00 RLast= 1.35D-01 DXMaxT set to 2.23D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.09048 hoc 0.06175 0.29084 hcoh1 0.00299 0.03105 0.24281 hcoh2 0.00016 -0.00362 -0.13097 0.24021 clcxo 0.00783 0.02531 0.00324 0.00029 0.05599 hoch -0.03861 -0.01821 0.00057 0.00362 0.03688 ch1 0.01060 0.01902 0.00832 0.00097 0.00169 ch2 0.00870 0.02421 0.01049 0.00481 0.00381 ch3 0.00157 0.01031 -0.00471 -0.00690 0.00164 ho 0.02517 0.00158 0.00444 -0.00173 0.00643 hco1 0.02160 0.00572 -0.05751 0.05553 0.00157 hco2 0.00710 0.00023 -0.01279 -0.06489 0.00601 hco3 0.02633 0.08394 0.05461 -0.01242 0.01180 CO -0.03964 -0.01937 -0.02732 -0.00050 0.00741 CCl 0.00173 -0.00403 0.00071 0.00050 0.00430 hoch ch1 ch2 ch3 ho hoch 0.04911 ch1 -0.00185 0.35649 ch2 -0.00120 0.00629 0.35619 ch3 -0.00213 0.00130 0.00226 0.35269 ho 0.00186 0.00329 0.00468 0.00359 0.55244 hco1 -0.00426 -0.00640 -0.00435 -0.00469 -0.00503 hco2 0.01002 -0.01136 -0.00920 -0.00780 -0.00043 hco3 -0.02256 0.00643 0.00762 -0.00212 0.01920 CO 0.02718 -0.01493 -0.01234 0.00750 -0.00649 CCl 0.00371 -0.00047 -0.00069 -0.00054 -0.00058 hco1 hco2 hco3 CO CCl hco1 0.37488 hco2 0.03251 0.37661 hco3 0.08176 0.05869 0.39122 CO 0.02754 0.05887 -0.00949 0.47681 CCl -0.00039 0.00012 -0.00047 -0.00153 0.00788 Eigenvalues --- 0.00076 0.06244 0.08863 0.10542 0.22576 Eigenvalues --- 0.26230 0.32320 0.34988 0.35121 0.37469 Eigenvalues --- 0.44792 0.51035 0.53930 0.564921000.00000 RFO step: Lambda=-9.96802117D-04. Quartic linear search produced a step of 1.29585. Maximum step size ( 0.223) exceeded in Quadratic search. -- Step size scaled by 0.371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.31260 -0.00176 -0.08220 -0.07438 -0.15659 2.15601 hoc 1.92022 -0.00312 0.01012 -0.00847 0.00165 1.92187 hcoh1 2.11500 -0.00119 0.00375 0.00678 0.01053 2.12553 hcoh2 -2.09106 0.00007 0.00511 0.00575 0.01087 -2.08019 clcxo 0.50451 -0.00021 0.10909 0.12030 0.22939 0.73391 hoch -0.50945 -0.00096 -0.10734 -0.18170 -0.28904 -0.79849 ch1 2.07452 -0.00064 0.00019 0.00137 0.00155 2.07607 ch2 2.08320 -0.00089 -0.00136 0.00044 -0.00092 2.08228 ch3 2.07188 -0.00029 -0.00136 -0.00099 -0.00235 2.06953 ho 1.85212 -0.00002 0.00699 0.00147 0.00845 1.86057 hco1 1.95871 -0.00049 0.00912 0.00168 0.01080 1.96951 hco2 1.95665 -0.00027 0.00685 0.00548 0.01233 1.96897 hco3 1.90970 -0.00335 -0.01568 -0.01004 -0.02572 1.88398 CO 2.64300 0.00474 -0.00425 0.00581 0.00156 2.64457 CCl 7.55890 -0.00527 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.004740 0.000450 NO RMS Force 0.001900 0.000300 NO Maximum Displacement 0.289041 0.001800 NO RMS Displacement 0.103901 0.001200 NO Predicted change in Energy=-9.105310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.399444( 1) 3 3 H 1 1.098610( 2) 2 112.845( 8) 4 4 H 1 1.101897( 3) 2 112.814( 9) 3 121.784( 14) 0 5 5 H 1 1.095146( 4) 2 107.944( 10) 3 -119.186( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 4.000000( 6) 6 123.530( 12) 2 42.050( 17) 0 8 7 H 2 0.984574( 7) 1 110.115( 13) 3 -45.750( 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 1.399444 3 1 1.012435 0.000000 -0.426520 4 1 -0.534983 -0.863383 -0.427248 5 1 -0.508073 0.909599 -0.337397 6 -1 -1.000000 0.000000 0.000000 7 17 2.209517 -2.233286 2.475979 8 1 0.645121 -0.662232 1.738047 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399444 0.000000 3 H 1.098610 2.087863 0.000000 4 H 1.101897 2.090082 1.771986 0.000000 5 H 1.095146 2.025371 1.774051 1.775460 0.000000 6 X 1.000000 1.720013 2.057138 1.069678 1.087749 7 Cl 4.000000 3.320912 3.852930 4.223463 5.017779 8 H 1.968640 0.984574 2.293213 2.474189 2.847452 6 7 8 6 X 0.000000 7 Cl 4.628070 0.000000 8 H 2.483100 2.336682 0.000000 Interatomic angles: O2-C1-H3=112.8448 O2-C1-H4=112.8139 H3-C1-H4=107.2711 O2-C1-H5=107.9438 H3-C1-H5=107.9346 H4-C1-H5=107.8237 O2-C1-X6= 90. H3-C1-X6=157.1552 H4-C1-X6= 60.9541 H5-C1-X6= 62.3589 O2-C1-Cl7= 51.7572 H3-C1-Cl7= 74.411 H4-C1-Cl7= 94.0557 H5-C1-Cl7=155.6016 X6-C1-Cl7=123.5304 C1-O2-H8=110.1152 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 -2.137054 -0.451324 -0.000408 2 8 -1.378138 0.724468 0.001334 3 1 -1.770154 -1.194723 -0.721302 4 1 -2.169120 -0.940605 0.986381 5 1 -3.163552 -0.189934 -0.278473 6 17 1.845178 -0.074714 -0.000171 7 1 -0.417769 0.507598 0.008072 ---------------------------------------------------------- Rotational constants (GHZ): 33.5023625 2.2680930 2.1529338 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 85.6752900042 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.786D-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) = -574.663087490 A.U. after 13 cycles Convg = 0.5412D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10125901D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37197469 words. Actual scratch disk usage= 36735738 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 = 0.1947207452D-01 E2= -0.7033415883D-01 alpha-beta T2 = 0.1167581445D+00 E2= -0.4553863496D+00 beta-beta T2 = 0.1947207452D-01 E2= -0.7033415883D-01 ANorm= 0.1075035950D+01 E2 = -0.5960546672D+00 EUMP2 = -0.57525914215677D+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= 4.77D-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 0.002900518 -0.003925884 -0.003424855 2 8 0.002721778 -0.001366493 0.007982388 3 1 -0.000050119 0.000165261 0.001193154 4 1 0.000491768 0.000455474 0.001164862 5 1 -0.000263699 -0.000167179 0.000558550 6 17 -0.003335541 0.003379432 -0.002756723 7 1 -0.002464705 0.001459389 -0.004717377 ------------------------------------------------------------------- Cartesian Forces: Max 0.007982388 RMS 0.002868734 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.003265( 1) 3 H 1 -0.000509( 2) 2 -0.002242( 8) 4 H 1 -0.001047( 3) 2 -0.001714( 9) 3 -0.000342( 14) 0 5 H 1 -0.000189( 4) 2 -0.001089( 10) 3 -0.000614( 15) 0 X 1 0.000000( 5) 2 0.004096( 11) 3 -0.000033( 16) 0 6 Cl 1 -0.005436( 6) 6 -0.003019( 12) 2 -0.004178( 17) 0 7 H 2 -0.004219( 7) 1 -0.006472( 13) 3 -0.001305( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006472294 RMS 0.002943830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 33 34 35 36 37 38 Trust test= 3.63D+00 RLast= 4.02D-01 DXMaxT set to 3.16D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.08383 hoc 0.05923 0.29236 hcoh1 0.00287 0.03115 0.24279 hcoh2 0.00004 -0.00341 -0.13095 0.24025 clcxo 0.00769 0.03056 0.00345 0.00081 0.06187 hoch -0.04297 -0.02341 0.00040 0.00315 0.03193 ch1 0.01028 0.01909 0.00832 0.00100 0.00217 ch2 0.00785 0.02433 0.01049 0.00485 0.00478 ch3 0.00136 0.01026 -0.00472 -0.00690 0.00180 ho 0.02259 0.00244 0.00456 -0.00156 0.01014 hco1 0.02082 0.00645 -0.05745 0.05562 0.00329 hco2 0.00613 0.00083 -0.01274 -0.06480 0.00785 hco3 0.02509 0.08322 0.05453 -0.01243 0.01217 CO -0.03886 -0.01890 -0.02724 -0.00052 0.00695 CCl 0.00130 -0.00394 0.00072 0.00053 0.00501 hoch ch1 ch2 ch3 ho hoch 0.04992 ch1 -0.00235 0.35648 ch2 -0.00241 0.00628 0.35617 ch3 -0.00236 0.00129 0.00223 0.35269 ho -0.00260 0.00334 0.00476 0.00356 0.55297 hco1 -0.00606 -0.00635 -0.00424 -0.00469 -0.00459 hco2 0.00804 -0.01132 -0.00912 -0.00781 -0.00003 hco3 -0.02337 0.00632 0.00740 -0.00219 0.01874 CO 0.02777 -0.01485 -0.01219 0.00755 -0.00634 CCl 0.00296 -0.00047 -0.00070 -0.00056 -0.00053 hco1 hco2 hco3 CO CCl hco1 0.37518 hco2 0.03278 0.37686 hco3 0.08163 0.05850 0.39074 CO 0.02759 0.05895 -0.00912 0.47655 CCl -0.00032 0.00017 -0.00060 -0.00145 0.00788 Eigenvalues --- 0.00318 0.06003 0.08860 0.10556 0.22668 Eigenvalues --- 0.26310 0.32321 0.34988 0.35121 0.37486 Eigenvalues --- 0.44794 0.50968 0.53957 0.565151000.00000 RFO step: Lambda=-5.10430660D-04. Quartic linear search produced a step of -0.11394. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.15601 -0.00302 0.01784 -0.10114 -0.08330 2.07271 hoc 1.92187 -0.00647 -0.00019 -0.01580 -0.01599 1.90588 hcoh1 2.12553 -0.00034 -0.00120 0.00307 0.00187 2.12740 hcoh2 -2.08019 -0.00061 -0.00124 0.00135 0.00012 -2.08008 clcxo 0.73391 -0.00418 -0.02614 0.04243 0.01629 0.75020 hoch -0.79849 -0.00131 0.03293 -0.15488 -0.12195 -0.92043 ch1 2.07607 -0.00051 -0.00018 0.00132 0.00114 2.07721 ch2 2.08228 -0.00105 0.00010 -0.00098 -0.00087 2.08141 ch3 2.06953 -0.00019 0.00027 -0.00106 -0.00080 2.06873 ho 1.86057 -0.00422 -0.00096 -0.00388 -0.00484 1.85574 hco1 1.96951 -0.00224 -0.00123 -0.00186 -0.00309 1.96642 hco2 1.96897 -0.00171 -0.00140 0.00002 -0.00139 1.96758 hco3 1.88398 -0.00109 0.00293 -0.00387 -0.00093 1.88304 CO 2.64457 0.00327 -0.00018 0.00692 0.00674 2.65131 CCl 7.55890 -0.00544 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.006472 0.000450 NO RMS Force 0.002799 0.000300 NO Maximum Displacement 0.121945 0.001800 NO RMS Displacement 0.038660 0.001200 NO Predicted change in Energy=-2.549149D-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 1.403012( 1) 3 3 H 1 1.099215( 2) 2 112.668( 8) 4 4 H 1 1.101435( 3) 2 112.734( 9) 3 121.891( 14) 0 5 5 H 1 1.094725( 4) 2 107.890( 10) 3 -119.180( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 4.000000( 6) 6 118.757( 12) 2 42.983( 17) 0 8 7 H 2 0.982013( 7) 1 109.199( 13) 3 -52.737( 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 1.403012 3 1 1.014307 0.000000 -0.423621 4 1 -0.536687 -0.862521 -0.425659 5 1 -0.507926 0.909583 -0.336294 6 -1 -1.000000 0.000000 0.000000 7 17 1.924413 -2.390782 2.565306 8 1 0.561517 -0.738080 1.725945 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403012 0.000000 3 H 1.099215 2.089355 0.000000 4 H 1.101435 2.091892 1.774691 0.000000 5 H 1.094725 2.027441 1.775432 1.774588 0.000000 6 X 1.000000 1.722917 2.058370 1.067608 1.087461 7 Cl 4.000000 3.281788 3.934186 4.163948 5.022745 8 H 1.959324 0.982013 2.317415 2.418871 2.848040 6 7 8 6 X 0.000000 7 Cl 4.566051 0.000000 8 H 2.441718 2.300747 0.000000 Interatomic angles: O2-C1-H3=112.6676 O2-C1-H4=112.7343 H3-C1-H4=107.4989 O2-C1-H5=107.8903 H3-C1-H5=108.0441 H4-C1-H5=107.8096 O2-C1-X6= 90. H3-C1-X6=157.3324 H4-C1-X6= 60.8393 H5-C1-X6= 62.356 O2-C1-Cl7= 50.1092 H3-C1-Cl7= 78.6511 H4-C1-Cl7= 90.8148 H5-C1-Cl7=156.469 X6-C1-Cl7=118.7575 C1-O2-H8=109.1989 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 -2.146670 -0.438136 -0.000488 2 8 -1.348065 0.715412 -0.000968 3 1 -1.864830 -1.148816 -0.790281 4 1 -2.113274 -0.978568 0.958666 5 1 -3.182510 -0.130114 -0.175363 6 17 1.836894 -0.075896 -0.000408 7 1 -0.402037 0.453254 0.024594 ---------------------------------------------------------- Rotational constants (GHZ): 34.5116608 2.2853101 2.1726306 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 85.9442526102 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.750D-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) = -574.663053952 A.U. after 10 cycles Convg = 0.6890D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10057092D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37155664 words. Actual scratch disk usage= 36694282 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 = 0.1950264537D-01 E2= -0.7039465210D-01 alpha-beta T2 = 0.1168741579D+00 E2= -0.4556141868D+00 beta-beta T2 = 0.1950264537D-01 E2= -0.7039465210D-01 ANorm= 0.1075118342D+01 E2 = -0.5964034910D+00 EUMP2 = -0.57525945744294D+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= 3.91D-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 0.002010127 -0.003679621 -0.000782896 2 8 0.000635565 -0.000707503 0.002620545 3 1 -0.000292817 0.000054899 0.000785346 4 1 0.000612815 0.000445007 0.000894981 5 1 -0.000053288 0.000049322 0.000571663 6 17 -0.002714288 0.003016822 -0.003126865 7 1 -0.000198115 0.000821073 -0.000962775 ------------------------------------------------------------------- Cartesian Forces: Max 0.003679621 RMS 0.001636827 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.001658( 1) 3 H 1 -0.000573( 2) 2 -0.001271( 8) 4 H 1 -0.000993( 3) 2 -0.001154( 9) 3 -0.000548( 14) 0 5 H 1 -0.000110( 4) 2 -0.001169( 10) 3 -0.000044( 15) 0 X 1 0.000000( 5) 2 0.001787( 11) 3 0.001292( 16) 0 6 Cl 1 -0.005114( 6) 6 -0.002188( 12) 2 -0.000498( 17) 0 7 H 2 -0.001047( 7) 1 -0.001215( 13) 3 0.000595( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005114336 RMS 0.001627385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 39 Trust test= 1.24D+00 RLast= 1.50D-01 DXMaxT set to 4.46D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.07510 hoc 0.05609 0.29158 hcoh1 0.00188 0.03103 0.24285 hcoh2 0.00001 -0.00339 -0.13094 0.24025 clcxo 0.00847 0.03136 0.00385 0.00087 0.06263 hoch -0.04833 -0.02690 -0.00132 0.00301 0.03010 ch1 0.00917 0.01893 0.00836 0.00101 0.00260 ch2 0.00579 0.02397 0.01054 0.00487 0.00552 ch3 0.00109 0.01020 -0.00472 -0.00690 0.00188 ho 0.02032 0.00202 0.00457 -0.00153 0.01102 hco1 0.01816 0.00598 -0.05740 0.05565 0.00425 hco2 0.00379 0.00045 -0.01268 -0.06477 0.00876 hco3 0.02254 0.08273 0.05456 -0.01241 0.01296 CO -0.03518 -0.01816 -0.02726 -0.00055 0.00585 CCl 0.00127 -0.00394 0.00072 0.00053 0.00503 hoch ch1 ch2 ch3 ho hoch 0.05379 ch1 -0.00414 0.35651 ch2 -0.00545 0.00630 0.35613 ch3 -0.00269 0.00128 0.00221 0.35268 ho -0.00575 0.00332 0.00465 0.00353 0.55282 hco1 -0.00992 -0.00634 -0.00431 -0.00472 -0.00473 hco2 0.00450 -0.01129 -0.00915 -0.00783 -0.00013 hco3 -0.02696 0.00632 0.00731 -0.00222 0.01855 CO 0.03277 -0.01481 -0.01202 0.00760 -0.00605 CCl 0.00292 -0.00047 -0.00070 -0.00056 -0.00052 hco1 hco2 hco3 CO CCl hco1 0.37506 hco2 0.03273 0.37685 hco3 0.08148 0.05840 0.39060 CO 0.02785 0.05913 -0.00885 0.47606 CCl -0.00032 0.00018 -0.00061 -0.00145 0.00788 Eigenvalues --- 0.00055 0.05828 0.08901 0.10614 0.22621 Eigenvalues --- 0.26287 0.32315 0.34988 0.35121 0.37485 Eigenvalues --- 0.44785 0.50907 0.53957 0.564271000.00000 RFO step: Lambda=-3.91172362D-04. Quartic linear search produced a step of 0.46587. Maximum step size ( 0.446) exceeded in Quadratic search. -- Step size scaled by 0.814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 2.07271 -0.00219 -0.03881 -0.25121 -0.29002 1.78269 hoc 1.90588 -0.00122 -0.00745 0.00543 -0.00202 1.90386 hcoh1 2.12740 -0.00055 0.00087 0.00211 0.00298 2.13038 hcoh2 -2.08008 -0.00004 0.00005 0.00448 0.00453 -2.07554 clcxo 0.75020 -0.00050 0.00759 0.20647 0.21406 0.96426 hoch -0.92043 0.00059 -0.05681 -0.32728 -0.38409 -1.30452 ch1 2.07721 -0.00057 0.00053 0.00011 0.00064 2.07786 ch2 2.08141 -0.00099 -0.00041 -0.00626 -0.00667 2.07474 ch3 2.06873 -0.00011 -0.00037 -0.00310 -0.00347 2.06526 ho 1.85574 -0.00105 -0.00225 0.00309 0.00084 1.85657 hco1 1.96642 -0.00127 -0.00144 0.00275 0.00131 1.96773 hco2 1.96758 -0.00115 -0.00065 0.00278 0.00213 1.96971 hco3 1.88304 -0.00117 -0.00044 -0.01973 -0.02016 1.86288 CO 2.65131 0.00166 0.00314 0.00238 0.00552 2.65683 CCl 7.55890 -0.00511 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.002188 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.384089 0.001800 NO RMS Displacement 0.136135 0.001200 NO Predicted change in Energy=-1.147539D-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 1.405934( 1) 3 3 H 1 1.099555( 2) 2 112.742( 8) 4 4 H 1 1.097907( 3) 2 112.856( 9) 3 122.062( 14) 0 5 5 H 1 1.092891( 4) 2 106.735( 10) 3 -118.920( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 4.000000( 6) 6 102.141( 12) 2 55.248( 17) 0 8 7 H 2 0.982457( 7) 1 109.083( 13) 3 -74.743( 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 1.405934 3 1 1.014067 0.000000 -0.425077 4 1 -0.537048 -0.857392 -0.426449 5 1 -0.506124 0.916088 -0.314692 6 -1 -1.000000 0.000000 0.000000 7 17 0.841257 -3.213001 2.229106 8 1 0.244318 -0.895745 1.727137 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405934 0.000000 3 H 1.099555 2.093068 0.000000 4 H 1.097907 2.093124 1.772309 0.000000 5 H 1.092891 2.013935 1.778309 1.777267 0.000000 6 X 1.000000 1.725297 2.058435 1.063628 1.087273 7 Cl 4.000000 3.421798 4.171082 3.807964 5.033460 8 H 1.960880 0.982457 2.454974 2.291274 2.831072 6 7 8 6 X 0.000000 7 Cl 4.322327 0.000000 8 H 2.309478 2.444991 0.000000 Interatomic angles: O2-C1-H3=112.7425 O2-C1-H4=112.8562 H3-C1-H4=107.5156 O2-C1-H5=106.735 H3-C1-H5=108.4081 H4-C1-H5=108.4347 O2-C1-X6= 90. H3-C1-X6=157.2575 H4-C1-X6= 60.7149 H5-C1-X6= 62.4123 O2-C1-Cl7= 56.1323 H3-C1-Cl7= 91.2305 H4-C1-Cl7= 72.0642 H5-C1-Cl7=158.6174 X6-C1-Cl7=102.1408 C1-O2-H8=109.083 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 2.111215 -0.492082 -0.000163 2 8 1.455383 0.751515 0.001134 3 1 2.082179 -0.988983 0.980280 4 1 1.696900 -1.191926 -0.737700 5 1 3.155327 -0.296956 -0.257393 6 17 -1.866417 -0.069665 -0.000211 7 1 0.484331 0.602536 0.010309 ---------------------------------------------------------- Rotational constants (GHZ): 30.8233466 2.2246656 2.1022499 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 84.8661369971 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.906D-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) = -574.663137442 A.U. after 14 cycles Convg = 0.3274D-08 -V/T = 2.0003 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= 37034868 words. Actual scratch disk usage= 36574971 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 = 0.1942836259D-01 E2= -0.7018652331D-01 alpha-beta T2 = 0.1167294756D+00 E2= -0.4551661792D+00 beta-beta T2 = 0.1942836259D-01 E2= -0.7018652331D-01 ANorm= 0.1074981954D+01 E2 = -0.5955392258D+00 EUMP2 = -0.57525867666787D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.10D-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 0.000499010 -0.003101514 0.000346467 2 8 0.001001527 -0.006284000 0.005958311 3 1 -0.000038693 -0.000049712 0.000955233 4 1 -0.000021690 0.000248327 0.001534122 5 1 0.000100819 0.000700327 -0.001641802 6 17 -0.001398544 0.005355428 -0.001993047 7 1 -0.000142431 0.003131144 -0.005159283 ------------------------------------------------------------------- Cartesian Forces: Max 0.006284000 RMS 0.002790811 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000799( 1) 3 H 1 -0.000405( 2) 2 -0.001799( 8) 4 H 1 -0.000779( 3) 2 -0.002773( 9) 3 0.000287( 14) 0 5 H 1 0.001013( 4) 2 0.002912( 10) 3 0.000844( 15) 0 X 1 0.000000( 5) 2 0.002723( 11) 3 -0.000022( 16) 0 6 Cl 1 -0.005707( 6) 6 -0.001534( 12) 2 -0.010458( 17) 0 7 H 2 -0.004577( 7) 1 -0.007196( 13) 3 0.001205( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010458036 RMS 0.003715708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 37 38 40 39 Trust test=-6.80D+00 RLast= 5.27D-01 DXMaxT set to 2.23D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.07211 hoc 0.05135 0.29115 hcoh1 0.00182 0.03097 0.24284 hcoh2 0.00039 -0.00335 -0.13096 0.24024 clcxo 0.00256 0.03379 0.00357 0.00065 0.07067 hoch -0.04920 -0.03256 -0.00142 0.00355 0.02227 ch1 0.00874 0.01884 0.00837 0.00100 0.00256 ch2 0.00496 0.02371 0.01055 0.00487 0.00533 ch3 0.00156 0.01014 -0.00473 -0.00690 0.00138 ho 0.01731 0.00180 0.00456 -0.00150 0.01261 hco1 0.01660 0.00572 -0.05742 0.05564 0.00454 hco2 0.00181 0.00024 -0.01268 -0.06477 0.00948 hco3 0.02359 0.08231 0.05459 -0.01243 0.01099 CO -0.03388 -0.01771 -0.02723 -0.00053 0.00629 CCl 0.00076 -0.00394 0.00072 0.00054 0.00542 hoch ch1 ch2 ch3 ho hoch 0.05671 ch1 -0.00473 0.35652 ch2 -0.00650 0.00630 0.35611 ch3 -0.00204 0.00128 0.00222 0.35269 ho -0.00954 0.00330 0.00453 0.00349 0.55273 hco1 -0.01183 -0.00636 -0.00439 -0.00474 -0.00484 hco2 0.00199 -0.01130 -0.00922 -0.00786 -0.00020 hco3 -0.02558 0.00634 0.00736 -0.00216 0.01832 CO 0.03420 -0.01479 -0.01193 0.00760 -0.00583 CCl 0.00224 -0.00047 -0.00071 -0.00056 -0.00052 hco1 hco2 hco3 CO CCl hco1 0.37495 hco2 0.03264 0.37679 hco3 0.08140 0.05829 0.39093 CO 0.02804 0.05930 -0.00885 0.47582 CCl -0.00032 0.00018 -0.00064 -0.00144 0.00788 Eigenvalues --- 0.00853 0.05766 0.08940 0.10676 0.22605 Eigenvalues --- 0.26285 0.32312 0.34987 0.35122 0.37485 Eigenvalues --- 0.44779 0.50881 0.53956 0.563791000.00000 RFO step: Lambda=-1.59982824D-04. Quartic linear search produced a step of -0.80370. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.78269 -0.00153 0.23309 -0.04274 0.19035 1.97304 hoc 1.90386 -0.00720 0.00163 -0.00039 0.00123 1.90509 hcoh1 2.13038 0.00029 -0.00240 -0.00223 -0.00462 2.12576 hcoh2 -2.07554 0.00084 -0.00364 -0.00036 -0.00401 -2.07955 clcxo 0.96426 -0.01046 -0.17204 -0.02360 -0.19564 0.76862 hoch -1.30452 0.00120 0.30869 -0.02115 0.28754 -1.01698 ch1 2.07786 -0.00040 -0.00052 -0.00057 -0.00109 2.07677 ch2 2.07474 -0.00078 0.00536 -0.00210 0.00326 2.07800 ch3 2.06526 0.00101 0.00279 0.00031 0.00310 2.06837 ho 1.85657 -0.00458 -0.00067 -0.00169 -0.00236 1.85421 hco1 1.96773 -0.00180 -0.00105 -0.00290 -0.00395 1.96377 hco2 1.96971 -0.00277 -0.00171 -0.00371 -0.00542 1.96429 hco3 1.86288 0.00291 0.01621 0.00260 0.01881 1.88169 CO 2.65683 0.00080 -0.00444 0.00237 -0.00207 2.65476 CCl 7.55890 -0.00571 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.010458 0.000450 NO RMS Force 0.003859 0.000300 NO Maximum Displacement 0.287540 0.001800 NO RMS Displacement 0.102520 0.001200 NO Predicted change in Energy=-1.525509D-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 1.404840( 1) 3 3 H 1 1.098981( 2) 2 112.516( 8) 4 4 H 1 1.099632( 3) 2 112.545( 9) 3 121.797( 14) 0 5 5 H 1 1.094532( 4) 2 107.813( 10) 3 -119.150( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 4.000000( 6) 6 113.047( 12) 2 44.039( 17) 0 8 7 H 2 0.981208( 7) 1 109.154( 13) 3 -58.269( 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 1.404840 3 1 1.015209 0.000000 -0.420844 4 1 -0.535129 -0.863172 -0.421617 5 1 -0.507579 0.910086 -0.334825 6 -1 -1.000000 0.000000 0.000000 7 17 1.565951 -2.558641 2.645969 8 1 0.487486 -0.788342 1.726777 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404840 0.000000 3 H 1.098981 2.088964 0.000000 4 H 1.099632 2.089826 1.774434 0.000000 5 H 1.094532 2.027887 1.776102 1.775594 0.000000 6 X 1.000000 1.724406 2.058683 1.067207 1.087586 7 Cl 4.000000 3.246421 4.031787 4.086470 5.021626 8 H 1.959818 0.981208 2.347818 2.380533 2.850441 6 7 8 6 X 0.000000 7 Cl 4.486859 0.000000 8 H 2.411609 2.267589 0.000000 Interatomic angles: O2-C1-H3=112.5159 O2-C1-H4=112.5455 H3-C1-H4=107.6213 O2-C1-H5=107.8127 H3-C1-H5=108.1344 H4-C1-H5=108.0423 O2-C1-X6= 90. H3-C1-X6=157.4841 H4-C1-X6= 60.8797 H5-C1-X6= 62.3713 O2-C1-Cl7= 48.5862 H3-C1-Cl7= 83.7807 H4-C1-Cl7= 86.6768 H5-C1-Cl7=156.3155 X6-C1-Cl7=113.0471 C1-O2-H8=109.1536 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 -2.155421 -0.425764 -0.000119 2 8 -1.321588 0.704854 0.000645 3 1 -1.978708 -1.078421 -0.866474 4 1 -2.037960 -1.036881 0.906484 5 1 -3.192122 -0.077200 -0.042020 6 17 1.829328 -0.076798 0.000082 7 1 -0.384549 0.413809 -0.003829 ---------------------------------------------------------- Rotational constants (GHZ): 35.5890056 2.3007752 2.1907924 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 86.2138554863 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.716D-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) = -574.662876389 A.U. after 14 cycles Convg = 0.3808D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10104350D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37169593 words. Actual scratch disk usage= 36708076 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 = 0.1952493916D-01 E2= -0.7044882545D-01 alpha-beta T2 = 0.1169200969D+00 E2= -0.4557539245D+00 beta-beta T2 = 0.1952493916D-01 E2= -0.7044882545D-01 ANorm= 0.1075160442D+01 E2 = -0.5966515754D+00 EUMP2 = -0.57525952796409D+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= 2.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001887182 -0.003521531 0.001836885 2 8 -0.000144418 0.000813810 0.000329849 3 1 0.000023948 0.000073796 0.000107858 4 1 0.000116980 0.000034045 0.000207878 5 1 0.000028668 0.000001175 0.000357835 6 17 -0.001723398 0.002930743 -0.003329046 7 1 -0.000188962 -0.000332039 0.000488741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521531 RMS 0.001436928 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000819( 1) 3 H 1 -0.000019( 2) 2 -0.000226( 8) 4 H 1 -0.000163( 3) 2 -0.000327( 9) 3 -0.000156( 14) 0 5 H 1 -0.000122( 4) 2 -0.000696( 10) 3 0.000050( 15) 0 X 1 0.000000( 5) 2 -0.001234( 11) 3 -0.000340( 16) 0 6 Cl 1 -0.004752( 6) 6 0.001123( 12) 2 0.001442( 17) 0 7 H 2 0.000333( 7) 1 0.000745( 13) 3 -0.000587( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004751508 RMS 0.001289917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 38 40 39 41 Trust test= 4.62D-01 RLast= 1.40D-01 DXMaxT set to 2.23D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.07529 hoc 0.05107 0.29128 hcoh1 0.00159 0.03102 0.24282 hcoh2 0.00082 -0.00330 -0.13096 0.24023 clcxo 0.00473 0.03609 0.00347 0.00049 0.07669 hoch -0.05092 -0.03410 -0.00165 0.00405 0.02217 ch1 0.00861 0.01884 0.00837 0.00100 0.00258 ch2 0.00436 0.02368 0.01052 0.00488 0.00541 ch3 0.00153 0.01009 -0.00474 -0.00690 0.00101 ho 0.01684 0.00190 0.00458 -0.00148 0.01402 hco1 0.01557 0.00578 -0.05746 0.05564 0.00497 hco2 0.00024 0.00031 -0.01272 -0.06475 0.01019 hco3 0.02250 0.08197 0.05455 -0.01244 0.00945 CO -0.03151 -0.01763 -0.02714 -0.00054 0.00643 CCl 0.00118 -0.00391 0.00075 0.00055 0.00578 hoch ch1 ch2 ch3 ho hoch 0.05164 ch1 -0.00491 0.35652 ch2 -0.00725 0.00630 0.35607 ch3 -0.00190 0.00127 0.00221 0.35270 ho -0.01079 0.00330 0.00450 0.00346 0.55280 hco1 -0.01313 -0.00637 -0.00445 -0.00477 -0.00482 hco2 0.00002 -0.01130 -0.00930 -0.00789 -0.00017 hco3 -0.02594 0.00633 0.00732 -0.00212 0.01811 CO 0.03653 -0.01477 -0.01181 0.00762 -0.00576 CCl 0.00244 -0.00047 -0.00069 -0.00057 -0.00050 hco1 hco2 hco3 CO CCl hco1 0.37488 hco2 0.03257 0.37671 hco3 0.08128 0.05813 0.39120 CO 0.02821 0.05949 -0.00880 0.47554 CCl -0.00028 0.00022 -0.00068 -0.00147 0.00788 Eigenvalues --- 0.00465 0.06340 0.08964 0.10724 0.22703 Eigenvalues --- 0.26364 0.32297 0.34987 0.35123 0.37490 Eigenvalues --- 0.44778 0.50856 0.53957 0.563881000.00000 RFO step: Lambda=-5.42288484D-05. Quartic linear search produced a step of -0.13425. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.97304 0.00112 0.01338 -0.02442 -0.01104 1.96200 hoc 1.90509 0.00074 0.00011 -0.00340 -0.00330 1.90180 hcoh1 2.12576 -0.00016 0.00022 0.00012 0.00034 2.12610 hcoh2 -2.07955 0.00005 -0.00007 0.00085 0.00078 -2.07877 clcxo 0.76862 0.00144 -0.00247 0.03511 0.03264 0.80126 hoch -1.01698 -0.00059 0.01296 -0.05509 -0.04213 -1.05911 ch1 2.07677 -0.00002 0.00006 -0.00033 -0.00027 2.07650 ch2 2.07800 -0.00016 0.00046 -0.00176 -0.00130 2.07670 ch3 2.06837 -0.00012 0.00005 -0.00068 -0.00063 2.06774 ho 1.85421 0.00033 0.00020 -0.00078 -0.00058 1.85364 hco1 1.96377 -0.00023 0.00036 -0.00185 -0.00150 1.96228 hco2 1.96429 -0.00033 0.00044 -0.00198 -0.00153 1.96275 hco3 1.88169 -0.00070 0.00018 -0.00347 -0.00329 1.87840 CO 2.65476 0.00082 -0.00046 0.00422 0.00375 2.65852 CCl 7.55890 -0.00475 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.001442 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.042128 0.001800 NO RMS Displacement 0.014155 0.001200 NO Predicted change in Energy=-2.881383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.406826( 1) 3 3 H 1 1.098838( 2) 2 112.430( 8) 4 4 H 1 1.098943( 3) 2 112.458( 9) 3 121.817( 14) 0 5 5 H 1 1.094199( 4) 2 107.624( 10) 3 -119.105( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 4.000000( 6) 6 112.415( 12) 2 45.909( 17) 0 8 7 H 2 0.980904( 7) 1 108.965( 13) 3 -60.682( 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 1.406826 3 1 1.015705 0.000000 -0.419270 4 1 -0.535426 -0.862998 -0.419795 5 1 -0.507245 0.911163 -0.331294 6 -1 -1.000000 0.000000 0.000000 7 17 1.525220 -2.655885 2.572932 8 1 0.454229 -0.808843 1.725608 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406826 0.000000 3 H 1.098838 2.089566 0.000000 4 H 1.098943 2.089975 1.775042 0.000000 5 H 1.094199 2.026963 1.776890 1.776591 0.000000 6 X 1.000000 1.726025 2.058848 1.066219 1.087558 7 Cl 4.000000 3.277167 4.033188 4.051805 5.028844 8 H 1.959152 0.980904 2.360082 2.363283 2.848456 6 7 8 6 X 0.000000 7 Cl 4.477772 0.000000 8 H 2.397234 2.297073 0.000000 Interatomic angles: O2-C1-H3=112.4302 O2-C1-H4=112.4576 H3-C1-H4=107.7343 O2-C1-H5=107.6242 H3-C1-H5=108.2389 H4-C1-H5=108.2047 O2-C1-X6= 90. H3-C1-X6=157.5698 H4-C1-X6= 60.842 H5-C1-X6= 62.3819 O2-C1-Cl7= 49.9667 H3-C1-Cl7= 83.8561 H4-C1-Cl7= 84.8409 H5-C1-Cl7=157.5812 X6-C1-Cl7=112.4145 C1-O2-H8=108.9648 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 -2.147999 -0.439085 -0.000071 2 8 -1.344579 0.715764 -0.000650 3 1 -1.972189 -1.072587 -0.880531 4 1 -1.992319 -1.058333 0.894340 5 1 -3.193177 -0.115548 -0.014160 6 17 1.835492 -0.076050 -0.000144 7 1 -0.401057 0.447704 0.008426 ---------------------------------------------------------- Rotational constants (GHZ): 34.4991766 2.2881911 2.1751941 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 85.9502699476 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.744D-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) = -574.663093154 A.U. after 9 cycles Convg = 0.9304D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10114152D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37211416 words. Actual scratch disk usage= 36749444 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 = 0.1950923299D-01 E2= -0.7039502363D-01 alpha-beta T2 = 0.1169108725D+00 E2= -0.4556645143D+00 beta-beta T2 = 0.1950923299D-01 E2= -0.7039502363D-01 ANorm= 0.1075141543D+01 E2 = -0.5964545615D+00 EUMP2 = -0.57525954771527D+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= 2.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001901698 -0.003360629 0.002988943 2 8 -0.000183215 -0.000094730 0.000148161 3 1 -0.000052038 -0.000010436 0.000056638 4 1 0.000049411 0.000025546 0.000076332 5 1 0.000001939 0.000029340 0.000106419 6 17 -0.002020863 0.003334325 -0.003139976 7 1 0.000303068 0.000076583 -0.000236517 ------------------------------------------------------------------- Cartesian Forces: Max 0.003360629 RMS 0.001529868 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000088( 1) 3 H 1 -0.000070( 2) 2 -0.000067( 8) 4 H 1 -0.000073( 3) 2 -0.000109( 9) 3 -0.000055( 14) 0 5 H 1 -0.000009( 4) 2 -0.000225( 10) 3 0.000031( 15) 0 X 1 0.000000( 5) 2 0.000776( 11) 3 0.000532( 16) 0 6 Cl 1 -0.005004( 6) 6 -0.000922( 12) 2 -0.000453( 17) 0 7 H 2 0.000000( 7) 1 -0.000464( 13) 3 0.000529( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005004197 RMS 0.001237502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 38 40 39 41 42 Trust test= 6.85D-01 RLast= 5.48D-02 DXMaxT set to 2.23D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.06908 hoc 0.04889 0.29105 hcoh1 0.00149 0.03102 0.24279 hcoh2 0.00107 -0.00322 -0.13096 0.24022 clcxo 0.00905 0.03952 0.00362 0.00039 0.08446 hoch -0.05752 -0.03774 -0.00207 0.00421 0.01557 ch1 0.00833 0.01879 0.00836 0.00101 0.00290 ch2 0.00388 0.02354 0.01049 0.00489 0.00556 ch3 0.00140 0.00999 -0.00475 -0.00690 0.00081 ho 0.01666 0.00202 0.00459 -0.00147 0.01466 hco1 0.01511 0.00573 -0.05752 0.05565 0.00520 hco2 -0.00035 0.00027 -0.01279 -0.06474 0.01064 hco3 0.02123 0.08134 0.05450 -0.01241 0.00929 CO -0.03120 -0.01747 -0.02702 -0.00052 0.00774 CCl 0.00067 -0.00397 0.00077 0.00057 0.00685 hoch ch1 ch2 ch3 ho hoch 0.06051 ch1 -0.00548 0.35652 ch2 -0.00768 0.00627 0.35601 ch3 -0.00188 0.00126 0.00219 0.35270 ho -0.01080 0.00330 0.00451 0.00343 0.55290 hco1 -0.01342 -0.00640 -0.00452 -0.00480 -0.00475 hco2 -0.00053 -0.01135 -0.00939 -0.00793 -0.00010 hco3 -0.02737 0.00627 0.00719 -0.00212 0.01794 CO 0.03510 -0.01470 -0.01172 0.00764 -0.00582 CCl 0.00109 -0.00047 -0.00072 -0.00059 -0.00050 hco1 hco2 hco3 CO CCl hco1 0.37481 hco2 0.03248 0.37660 hco3 0.08106 0.05787 0.39115 CO 0.02832 0.05964 -0.00861 0.47550 CCl -0.00030 0.00021 -0.00079 -0.00140 0.00788 Eigenvalues --- 0.00298 0.07163 0.08983 0.10858 0.22801 Eigenvalues --- 0.26468 0.32294 0.34987 0.35123 0.37503 Eigenvalues --- 0.44776 0.50816 0.53960 0.564001000.00000 RFO step: Lambda=-5.36614419D-06. Quartic linear search produced a step of -0.27417. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.96200 -0.00092 0.00303 -0.02502 -0.02199 1.94001 hoc 1.90180 -0.00046 0.00090 0.00013 0.00103 1.90283 hcoh1 2.12610 -0.00005 -0.00009 0.00007 -0.00003 2.12607 hcoh2 -2.07877 0.00003 -0.00021 0.00050 0.00028 -2.07849 clcxo 0.80126 -0.00045 -0.00895 0.00787 -0.00108 0.80018 hoch -1.05911 0.00053 0.01155 -0.02297 -0.01142 -1.07053 ch1 2.07650 -0.00007 0.00007 0.00003 0.00010 2.07661 ch2 2.07670 -0.00007 0.00036 -0.00062 -0.00026 2.07644 ch3 2.06774 -0.00001 0.00017 -0.00017 0.00000 2.06774 ho 1.85364 0.00000 0.00016 0.00031 0.00047 1.85411 hco1 1.96228 -0.00007 0.00041 0.00001 0.00042 1.96270 hco2 1.96275 -0.00011 0.00042 -0.00051 -0.00009 1.96267 hco3 1.87840 -0.00023 0.00090 -0.00129 -0.00039 1.87801 CO 2.65852 -0.00009 -0.00103 0.00031 -0.00072 2.65779 CCl 7.55890 -0.00500 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.021992 0.001800 NO RMS Displacement 0.006416 0.001200 NO Predicted change in Energy=-5.979114D-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 1.406444( 1) 3 3 H 1 1.098893( 2) 2 112.454( 8) 4 4 H 1 1.098804( 3) 2 112.453( 9) 3 121.815( 14) 0 5 5 H 1 1.094200( 4) 2 107.602( 10) 3 -119.089( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 4.000000( 6) 6 111.154( 12) 2 45.847( 17) 0 8 7 H 2 0.981153( 7) 1 109.024( 13) 3 -61.337( 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 1.406444 3 1 1.015580 0.000000 -0.419717 4 1 -0.535355 -0.862934 -0.419654 5 1 -0.507050 0.911418 -0.330892 6 -1 -1.000000 0.000000 0.000000 7 17 1.443536 -2.676520 2.598547 8 1 0.444917 -0.813895 1.726263 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406444 0.000000 3 H 1.098893 2.089561 0.000000 4 H 1.098804 2.089472 1.774840 0.000000 5 H 1.094200 2.026356 1.776788 1.776797 0.000000 6 X 1.000000 1.725713 2.058816 1.066142 1.087737 7 Cl 4.000000 3.266292 4.056700 4.039139 5.025903 8 H 1.959684 0.981153 2.365018 2.359725 2.848655 6 7 8 6 X 0.000000 7 Cl 4.459492 0.000000 8 H 2.393783 2.286370 0.000000 Interatomic angles: O2-C1-H3=112.4542 O2-C1-H4=112.4526 H3-C1-H4=107.7224 O2-C1-H5=107.6021 H3-C1-H5=108.2259 H4-C1-H5=108.233 O2-C1-X6= 90. H3-C1-X6=157.5458 H4-C1-X6= 60.8422 H5-C1-X6= 62.3934 O2-C1-Cl7= 49.4858 H3-C1-Cl7= 85.1011 H4-C1-Cl7= 84.1712 H5-C1-Cl7=157.0788 X6-C1-Cl7=111.1545 C1-O2-H8=109.0239 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 2.150656 -0.434752 -0.000037 2 8 1.336467 0.712061 -0.000347 3 1 2.000545 -1.055821 0.894001 4 1 1.981495 -1.069749 -0.880682 5 1 3.192572 -0.100843 -0.013778 6 17 -1.833252 -0.076320 -0.000090 7 1 0.395000 0.435885 0.004984 ---------------------------------------------------------- Rotational constants (GHZ): 34.8619703 2.2927677 2.1807554 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 86.0413873872 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.733D-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) = -574.663019825 A.U. after 13 cycles Convg = 0.8607D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10118716D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37211416 words. Actual scratch disk usage= 36749444 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 = 0.1951570178D-01 E2= -0.7041451761D-01 alpha-beta T2 = 0.1169189520D+00 E2= -0.4557028860D+00 beta-beta T2 = 0.1951570178D-01 E2= -0.7041451761D-01 ANorm= 0.1075151318D+01 E2 = -0.5965319212D+00 EUMP2 = -0.57525955174658D+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= 3.92D-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 0.001821419 -0.003331234 0.003029644 2 8 0.000036663 0.000098463 0.000172485 3 1 0.000018296 0.000007081 -0.000004091 4 1 -0.000022722 -0.000012048 0.000021486 5 1 0.000003985 0.000012870 0.000003909 6 17 -0.001721877 0.003305030 -0.003209264 7 1 -0.000135764 -0.000080163 -0.000014168 ------------------------------------------------------------------- Cartesian Forces: Max 0.003331234 RMS 0.001509470 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000158( 1) 3 H 1 0.000018( 2) 2 -0.000007( 8) 4 H 1 0.000012( 3) 2 -0.000059( 9) 3 0.000025( 14) 0 5 H 1 0.000008( 4) 2 -0.000014( 10) 3 0.000019( 15) 0 X 1 0.000000( 5) 2 -0.000299( 11) 3 -0.000307( 16) 0 6 Cl 1 -0.004918( 6) 6 0.000428( 12) 2 0.000003( 17) 0 7 H 2 0.000000( 7) 1 -0.000028( 13) 3 -0.000276( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004917749 RMS 0.001170440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 38 40 39 41 42 43 Trust test= 6.74D-01 RLast= 2.49D-02 DXMaxT set to 2.23D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.08967 hoc 0.04949 0.29128 hcoh1 0.00206 0.03101 0.24276 hcoh2 0.00127 -0.00321 -0.13097 0.24021 clcxo 0.01000 0.04094 0.00339 0.00032 0.08697 hoch -0.05753 -0.03739 -0.00162 0.00452 0.01704 ch1 0.00882 0.01876 0.00835 0.00100 0.00282 ch2 0.00439 0.02353 0.01047 0.00490 0.00544 ch3 0.00156 0.00994 -0.00476 -0.00691 0.00059 ho 0.01664 0.00219 0.00460 -0.00147 0.01539 hco1 0.01497 0.00579 -0.05757 0.05565 0.00522 hco2 -0.00128 0.00036 -0.01285 -0.06472 0.01078 hco3 0.02152 0.08105 0.05447 -0.01239 0.00826 CO -0.02752 -0.01752 -0.02693 -0.00056 0.00796 CCl 0.00170 -0.00397 0.00078 0.00057 0.00707 hoch ch1 ch2 ch3 ho hoch 0.05047 ch1 -0.00508 0.35651 ch2 -0.00751 0.00626 0.35599 ch3 -0.00177 0.00126 0.00219 0.35271 ho -0.01078 0.00330 0.00452 0.00341 0.55300 hco1 -0.01333 -0.00643 -0.00457 -0.00483 -0.00468 hco2 -0.00121 -0.01137 -0.00946 -0.00797 0.00001 hco3 -0.02733 0.00625 0.00714 -0.00209 0.01781 CO 0.03729 -0.01467 -0.01158 0.00767 -0.00591 CCl 0.00171 -0.00047 -0.00070 -0.00059 -0.00049 hco1 hco2 hco3 CO CCl hco1 0.37475 hco2 0.03241 0.37647 hco3 0.08091 0.05766 0.39130 CO 0.02842 0.05982 -0.00840 0.47538 CCl -0.00029 0.00024 -0.00080 -0.00140 0.00788 Eigenvalues --- 0.00324 0.07745 0.09080 0.11296 0.22887 Eigenvalues --- 0.26559 0.32288 0.34988 0.35124 0.37518 Eigenvalues --- 0.44775 0.50781 0.53964 0.564161000.00000 RFO step: Lambda=-3.22278402D-07. Quartic linear search produced a step of -0.30575. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.94001 0.00043 0.00672 0.00093 0.00766 1.94767 hoc 1.90283 -0.00003 -0.00032 -0.00041 -0.00073 1.90210 hcoh1 2.12607 0.00002 0.00001 0.00018 0.00019 2.12626 hcoh2 -2.07849 0.00002 -0.00009 0.00015 0.00006 -2.07843 clcxo 0.80018 0.00000 0.00033 -0.00158 -0.00125 0.79893 hoch -1.07053 -0.00028 0.00349 0.00045 0.00394 -1.06659 ch1 2.07661 0.00002 -0.00003 -0.00001 -0.00004 2.07657 ch2 2.07644 0.00001 0.00008 0.00001 0.00009 2.07653 ch3 2.06774 0.00001 0.00000 0.00002 0.00002 2.06775 ho 1.85411 0.00000 -0.00014 0.00003 -0.00011 1.85400 hco1 1.96270 -0.00001 -0.00013 -0.00004 -0.00017 1.96253 hco2 1.96267 -0.00006 0.00003 -0.00013 -0.00011 1.96256 hco3 1.87801 -0.00001 0.00012 -0.00009 0.00003 1.87804 CO 2.65779 0.00016 0.00022 0.00023 0.00045 2.65825 CCl 7.55890 -0.00492 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.007658 0.001800 NO RMS Displacement 0.002259 0.001200 NO Predicted change in Energy=-1.133385D-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 1.406684( 1) 3 3 H 1 1.098873( 2) 2 112.445( 8) 4 4 H 1 1.098851( 3) 2 112.446( 9) 3 121.826( 14) 0 5 5 H 1 1.094208( 4) 2 107.604( 10) 3 -119.085( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 4.000000( 6) 6 111.593( 12) 2 45.775( 17) 0 8 7 H 2 0.981093( 7) 1 108.982( 13) 3 -61.111( 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 1.406684 3 1 1.015633 0.000000 -0.419538 4 1 -0.535564 -0.862909 -0.419562 5 1 -0.506995 0.911448 -0.330923 6 -1 -1.000000 0.000000 0.000000 7 17 1.472059 -2.665271 2.594103 8 1 0.448206 -0.812289 1.725811 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406684 0.000000 3 H 1.098873 2.089640 0.000000 4 H 1.098851 2.089645 1.775056 0.000000 5 H 1.094208 2.026588 1.776790 1.776799 0.000000 6 X 1.000000 1.725908 2.058832 1.065995 1.087796 7 Cl 4.000000 3.268118 4.048954 4.044903 5.026465 8 H 1.959368 0.981093 2.363114 2.360718 2.848479 6 7 8 6 X 0.000000 7 Cl 4.465884 0.000000 8 H 2.394898 2.288176 0.000000 Interatomic angles: O2-C1-H3=112.4446 O2-C1-H4=112.4464 H3-C1-H4=107.7396 O2-C1-H5=107.6037 H3-C1-H5=108.2269 H4-C1-H5=108.2292 O2-C1-X6= 90. H3-C1-X6=157.5554 H4-C1-X6= 60.8311 H5-C1-X6= 62.3969 O2-C1-Cl7= 49.5695 H3-C1-Cl7= 84.6904 H4-C1-Cl7= 84.476 H5-C1-Cl7=157.1727 X6-C1-Cl7=111.5932 C1-O2-H8=108.9823 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 2.150212 -0.435566 -0.000002 2 8 1.337806 0.712805 0.000050 3 1 1.991647 -1.061690 0.889013 4 1 1.987259 -1.064744 -0.886035 5 1 3.192772 -0.103375 -0.003129 6 17 -1.833619 -0.076280 0.000006 7 1 0.396123 0.437529 -0.000342 ---------------------------------------------------------- Rotational constants (GHZ): 34.7923464 2.2920206 2.1798134 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 86.0237675704 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.735D-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) = -574.663026809 A.U. after 9 cycles Convg = 0.1800D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10122475D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37197469 words. Actual scratch disk usage= 36735664 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 = 0.1951535537D-01 E2= -0.7041162106D-01 alpha-beta T2 = 0.1169232498D+00 E2= -0.4557028176D+00 beta-beta T2 = 0.1951535537D-01 E2= -0.7041162106D-01 ANorm= 0.1075152994D+01 E2 = -0.5965260597D+00 EUMP2 = -0.57525955286905D+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= 4.80D-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 0.001824208 -0.003290811 0.003112333 2 8 -0.000039655 0.000013081 0.000026943 3 1 -0.000007480 -0.000013462 0.000011770 4 1 0.000009889 0.000005241 0.000018089 5 1 -0.000001053 0.000006243 0.000023029 6 17 -0.001818608 0.003282392 -0.003201154 7 1 0.000032699 -0.000002683 0.000008989 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290811 RMS 0.001514653 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000036( 1) 3 H 1 -0.000011( 2) 2 -0.000017( 8) 4 H 1 -0.000016( 3) 2 -0.000027( 9) 3 -0.000011( 14) 0 5 H 1 -0.000001( 4) 2 -0.000049( 10) 3 0.000004( 15) 0 X 1 0.000000( 5) 2 0.000010( 11) 3 0.000029( 16) 0 6 Cl 1 -0.004932( 6) 6 -0.000028( 12) 2 0.000032( 17) 0 7 H 2 0.000020( 7) 1 0.000005( 13) 3 0.000048( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004932422 RMS 0.001162838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 38 40 39 41 42 43 44 Trust test= 9.90D-01 RLast= 8.75D-03 DXMaxT set to 2.23D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.09770 hoc 0.04929 0.29152 hcoh1 0.00284 0.03089 0.24278 hcoh2 0.00131 -0.00319 -0.13097 0.24018 clcxo 0.01034 0.04268 0.00324 0.00039 0.08973 hoch -0.06436 -0.03664 -0.00165 0.00445 0.01485 ch1 0.00951 0.01863 0.00836 0.00102 0.00284 ch2 0.00516 0.02338 0.01048 0.00492 0.00528 ch3 0.00169 0.00987 -0.00477 -0.00691 0.00047 ho 0.01576 0.00251 0.00455 -0.00150 0.01621 hco1 0.01543 0.00573 -0.05762 0.05567 0.00516 hco2 -0.00089 0.00030 -0.01288 -0.06466 0.01038 hco3 0.02346 0.08038 0.05452 -0.01232 0.00713 CO -0.02668 -0.01747 -0.02683 -0.00063 0.00937 CCl 0.00210 -0.00398 0.00078 0.00056 0.00764 hoch ch1 ch2 ch3 ho hoch 0.05032 ch1 -0.00494 0.35649 ch2 -0.00733 0.00624 0.35597 ch3 -0.00175 0.00125 0.00218 0.35271 ho -0.01070 0.00329 0.00452 0.00338 0.55312 hco1 -0.01279 -0.00648 -0.00464 -0.00486 -0.00459 hco2 -0.00065 -0.01142 -0.00955 -0.00799 0.00014 hco3 -0.02680 0.00620 0.00707 -0.00207 0.01767 CO 0.03595 -0.01456 -0.01142 0.00770 -0.00612 CCl 0.00156 -0.00048 -0.00070 -0.00060 -0.00049 hco1 hco2 hco3 CO CCl hco1 0.37465 hco2 0.03230 0.37628 hco3 0.08067 0.05735 0.39129 CO 0.02858 0.06009 -0.00799 0.47518 CCl -0.00029 0.00025 -0.00083 -0.00138 0.00788 Eigenvalues --- 0.00055 0.08005 0.09182 0.12123 0.22963 Eigenvalues --- 0.26649 0.32278 0.34988 0.35125 0.37536 Eigenvalues --- 0.44774 0.50719 0.53970 0.564271000.00000 RFO step: Lambda=-4.52682605D-07. Quartic linear search produced a step of -0.02180. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.94767 -0.00003 -0.00017 0.01448 0.01431 1.96198 hoc 1.90210 0.00000 0.00002 0.00113 0.00114 1.90325 hcoh1 2.12626 -0.00001 0.00000 -0.00075 -0.00075 2.12551 hcoh2 -2.07843 0.00000 0.00000 -0.00088 -0.00089 -2.07931 clcxo 0.79893 0.00003 0.00003 -0.00560 -0.00557 0.79336 hoch -1.06659 0.00005 -0.00009 0.02271 0.02263 -1.04396 ch1 2.07657 -0.00001 0.00000 -0.00014 -0.00013 2.07643 ch2 2.07653 -0.00002 0.00000 0.00023 0.00023 2.07675 ch3 2.06775 0.00000 0.00000 0.00001 0.00001 2.06776 ho 1.85400 0.00002 0.00000 0.00020 0.00021 1.85420 hco1 1.96253 -0.00002 0.00000 0.00017 0.00018 1.96270 hco2 1.96256 -0.00003 0.00000 0.00001 0.00001 1.96257 hco3 1.87804 -0.00005 0.00000 0.00045 0.00045 1.87849 CO 2.65825 0.00004 -0.00001 -0.00072 -0.00073 2.65752 CCl 7.55890 -0.00493 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.022626 0.001800 NO RMS Displacement 0.007077 0.001200 NO Predicted change in Energy=-2.265564D-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 O 1 1.406300( 1) 3 3 H 1 1.098802( 2) 2 112.455( 8) 4 4 H 1 1.098971( 3) 2 112.447( 9) 3 121.783( 14) 0 5 5 H 1 1.094211( 4) 2 107.629( 10) 3 -119.136( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 4.000000( 6) 6 112.413( 12) 2 45.456( 17) 0 8 7 H 2 0.981202( 7) 1 109.048( 13) 3 -59.815( 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 1.406300 3 1 1.015493 0.000000 -0.419689 4 1 -0.534969 -0.863403 -0.419619 5 1 -0.507732 0.910871 -0.331391 6 -1 -1.000000 0.000000 0.000000 7 17 1.525126 -2.635498 2.593866 8 1 0.466336 -0.801714 1.726524 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406300 0.000000 3 H 1.098802 2.089369 0.000000 4 H 1.098971 2.089411 1.774654 0.000000 5 H 1.094211 2.026585 1.776991 1.776676 0.000000 6 X 1.000000 1.725595 2.058726 1.066677 1.087122 7 Cl 4.000000 3.268359 4.035727 4.057758 5.026567 8 H 1.959872 0.981202 2.355960 2.369039 2.848994 6 7 8 6 X 0.000000 7 Cl 4.477751 0.000000 8 H 2.402867 2.288249 0.000000 Interatomic angles: O2-C1-H3=112.4546 O2-C1-H4=112.447 H3-C1-H4=107.7006 O2-C1-H5=107.6294 H3-C1-H5=108.2497 H4-C1-H5=108.2093 O2-C1-X6= 90. H3-C1-X6=157.5454 H4-C1-X6= 60.8702 H5-C1-X6= 62.3534 O2-C1-Cl7= 49.5739 H3-C1-Cl7= 83.9906 H4-C1-Cl7= 85.1564 H5-C1-Cl7=157.1894 X6-C1-Cl7=112.4131 C1-O2-H8=109.0479 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 -2.150166 -0.435447 -0.000049 2 8 -1.338041 0.712652 0.000266 3 1 -1.977293 -1.071564 -0.879159 4 1 -2.001151 -1.055089 0.895258 5 1 -3.192788 -0.103847 -0.016726 6 17 1.833675 -0.076265 0.000040 7 1 -0.395926 0.438475 -0.001886 ---------------------------------------------------------- Rotational constants (GHZ): 34.8019556 2.2918890 2.1797185 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 86.0265208694 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.735D-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) = -574.663039152 A.U. after 13 cycles Convg = 0.7706D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10114960D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37211416 words. Actual scratch disk usage= 36749444 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 = 0.1951393812D-01 E2= -0.7041075420D-01 alpha-beta T2 = 0.1169132817D+00 E2= -0.4556908011D+00 beta-beta T2 = 0.1951393812D-01 E2= -0.7041075420D-01 ANorm= 0.1075147040D+01 E2 = -0.5965123095D+00 EUMP2 = -0.57525955146120D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001899484 -0.003447279 0.002887781 2 8 0.000098840 0.000135603 0.000358985 3 1 0.000002800 0.000067209 0.000025316 4 1 0.000000802 -0.000003106 0.000014844 5 1 0.000007987 0.000017357 0.000055152 6 17 -0.001862503 0.003273472 -0.003194212 7 1 -0.000147411 -0.000043256 -0.000147866 ------------------------------------------------------------------- Cartesian Forces: Max 0.003447279 RMS 0.001518613 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000211( 1) 3 H 1 -0.000007( 2) 2 -0.000051( 8) 4 H 1 -0.000004( 3) 2 -0.000030( 9) 3 -0.000004( 14) 0 5 H 1 -0.000006( 4) 2 -0.000116( 10) 3 0.000030( 15) 0 X 1 0.000000( 5) 2 -0.000077( 11) 3 -0.000158( 16) 0 6 Cl 1 -0.004938( 6) 6 0.000167( 12) 2 -0.000137( 17) 0 7 H 2 -0.000083( 7) 1 -0.000237( 13) 3 -0.000261( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004938285 RMS 0.001170424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 38 40 39 41 42 43 45 44 Trust test=-6.21D+00 RLast= 2.74D-02 DXMaxT set to 1.12D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.09831 hoc 0.05123 0.29210 hcoh1 0.00331 0.03067 0.24279 hcoh2 0.00117 -0.00332 -0.13095 0.24020 clcxo 0.01271 0.04358 0.00306 0.00045 0.08939 hoch -0.06817 -0.03225 -0.00204 0.00381 0.01570 ch1 0.00987 0.01849 0.00836 0.00103 0.00290 ch2 0.00542 0.02326 0.01047 0.00494 0.00529 ch3 0.00179 0.00980 -0.00478 -0.00691 0.00039 ho 0.01616 0.00293 0.00446 -0.00159 0.01657 hco1 0.01596 0.00572 -0.05768 0.05566 0.00512 hco2 -0.00065 0.00024 -0.01292 -0.06461 0.01010 hco3 0.02517 0.07986 0.05450 -0.01231 0.00615 CO -0.02781 -0.01763 -0.02664 -0.00056 0.01090 CCl 0.00223 -0.00399 0.00079 0.00057 0.00812 hoch ch1 ch2 ch3 ho hoch 0.06146 ch1 -0.00508 0.35648 ch2 -0.00748 0.00622 0.35593 ch3 -0.00172 0.00124 0.00216 0.35271 ho -0.00890 0.00327 0.00454 0.00336 0.55327 hco1 -0.01201 -0.00654 -0.00472 -0.00490 -0.00449 hco2 -0.00018 -0.01148 -0.00965 -0.00803 0.00028 hco3 -0.02575 0.00613 0.00697 -0.00207 0.01758 CO 0.03208 -0.01443 -0.01128 0.00774 -0.00638 CCl 0.00126 -0.00048 -0.00070 -0.00060 -0.00049 hco1 hco2 hco3 CO CCl hco1 0.37455 hco2 0.03218 0.37608 hco3 0.08043 0.05702 0.39126 CO 0.02873 0.06037 -0.00764 0.47508 CCl -0.00029 0.00027 -0.00087 -0.00137 0.00788 Eigenvalues --- 0.00408 0.08027 0.09225 0.12804 0.23020 Eigenvalues --- 0.26722 0.32268 0.34988 0.35125 0.37548 Eigenvalues --- 0.44773 0.50643 0.53974 0.564371000.00000 RFO step: Lambda=-2.14435883D-08. Quartic linear search produced a step of -0.87452. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.96198 0.00017 -0.01251 0.00012 -0.01240 1.94958 hoc 1.90325 -0.00024 -0.00100 -0.00007 -0.00108 1.90217 hcoh1 2.12551 0.00000 0.00066 0.00000 0.00066 2.12617 hcoh2 -2.07931 0.00003 0.00078 0.00001 0.00079 -2.07853 clcxo 0.79336 -0.00014 0.00487 0.00013 0.00500 0.79836 hoch -1.04396 -0.00026 -0.01979 0.00008 -0.01971 -1.06367 ch1 2.07643 -0.00001 0.00012 -0.00003 0.00009 2.07653 ch2 2.07675 0.00000 -0.00020 -0.00003 -0.00023 2.07652 ch3 2.06776 -0.00001 -0.00001 -0.00001 -0.00001 2.06774 ho 1.85420 -0.00008 -0.00018 0.00001 -0.00017 1.85404 hco1 1.96270 -0.00005 -0.00015 -0.00004 -0.00019 1.96251 hco2 1.96257 -0.00003 -0.00001 -0.00008 -0.00009 1.96249 hco3 1.87849 -0.00012 -0.00039 -0.00011 -0.00051 1.87798 CO 2.65752 0.00021 0.00063 0.00013 0.00076 2.65828 CCl 7.55890 -0.00494 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.019708 0.001800 NO RMS Displacement 0.006166 0.001200 NO Predicted change in Energy=-4.181675D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.406703( 1) 3 3 H 1 1.098851( 2) 2 112.443( 8) 4 4 H 1 1.098848( 3) 2 112.442( 9) 3 121.820( 14) 0 5 5 H 1 1.094203( 4) 2 107.600( 10) 3 -119.091( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 4.000000( 6) 6 111.703( 12) 2 45.743( 17) 0 8 7 H 2 0.981114( 7) 1 108.986( 13) 3 -60.944( 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 1.406703 3 1 1.015620 0.000000 -0.419511 4 1 -0.535497 -0.862984 -0.419486 5 1 -0.507093 0.911410 -0.330862 6 -1 -1.000000 0.000000 0.000000 7 17 1.479170 -2.661780 2.593643 8 1 0.450573 -0.810975 1.725900 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406703 0.000000 3 H 1.098851 2.089626 0.000000 4 H 1.098848 2.089608 1.775023 0.000000 5 H 1.094203 2.026559 1.776846 1.776833 0.000000 6 X 1.000000 1.725924 2.058813 1.066055 1.087702 7 Cl 4.000000 3.268309 4.047103 4.046417 5.026496 8 H 1.959446 0.981114 2.362148 2.361719 2.848509 6 7 8 6 X 0.000000 7 Cl 4.467476 0.000000 8 H 2.395949 2.288333 0.000000 Interatomic angles: O2-C1-H3=112.4435 O2-C1-H4=112.4421 H3-C1-H4=107.7384 O2-C1-H5=107.6004 H3-C1-H5=108.2337 H4-C1-H5=108.2328 O2-C1-X6= 90. H3-C1-X6=157.5565 H4-C1-X6= 60.835 H5-C1-X6= 62.391 O2-C1-Cl7= 49.5781 H3-C1-Cl7= 84.5925 H4-C1-Cl7= 84.5562 H5-C1-Cl7=157.1785 X6-C1-Cl7=111.7028 C1-O2-H8=108.9863 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 2.150170 -0.435661 0.000002 2 8 1.337956 0.712869 0.000012 3 1 1.989600 -1.063031 0.887750 4 1 1.988861 -1.063507 -0.887272 5 1 3.192769 -0.103593 -0.000532 6 17 -1.833652 -0.076275 0.000001 7 1 0.396186 0.437818 -0.000072 ---------------------------------------------------------- Rotational constants (GHZ): 34.7854901 2.2919503 2.1797219 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 86.0221277402 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.735D-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) = -574.663027913 A.U. after 13 cycles Convg = 0.7146D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coeffient is 0.10122799D+02 Disk-based method using N**3 memory for 18 occupieds at a time. Estimated scratch disk usage= 37197469 words. Actual scratch disk usage= 36735664 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 = 0.1951529936D-01 E2= -0.7041131429D-01 alpha-beta T2 = 0.1169233221D+00 E2= -0.4557023718D+00 beta-beta T2 = 0.1951529936D-01 E2= -0.7041131429D-01 ANorm= 0.1075152976D+01 E2 = -0.5965250004D+00 EUMP2 = -0.57525955291354D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 13700590. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.75D-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 0.001829794 -0.003300822 0.003139827 2 8 -0.000011710 0.000014407 0.000040616 3 1 -0.000003983 -0.000002979 0.000008412 4 1 0.000005383 0.000002817 0.000007490 5 1 0.000000036 0.000003602 0.000015576 6 17 -0.001825445 0.003282780 -0.003199324 7 1 0.000005925 0.000000194 -0.000012597 ------------------------------------------------------------------- Cartesian Forces: Max 0.003300822 RMS 0.001518917 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000028( 1) 3 H 1 -0.000007( 2) 2 -0.000013( 8) 4 H 1 -0.000008( 3) 2 -0.000010( 9) 3 -0.000006( 14) 0 5 H 1 -0.000002( 4) 2 -0.000033( 10) 3 0.000004( 15) 0 X 1 0.000000( 5) 2 0.000004( 11) 3 0.000006( 16) 0 6 Cl 1 -0.004934( 6) 6 -0.000007( 12) 2 0.000003( 17) 0 7 H 2 -0.000002( 7) 1 -0.000024( 13) 3 0.000009( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004934022 RMS 0.001163033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 38 40 39 41 42 43 45 44 46 Trust test= 1.06D+00 RLast= 3.54D-03 DXMaxT set to 1.12D-01 The second derivative matrix: clcx hoc hcoh1 hcoh2 clcxo clcx 0.09960 hoc 0.05385 0.29222 hcoh1 0.00392 0.03042 0.24274 hcoh2 0.00094 -0.00347 -0.13095 0.24023 clcxo 0.01319 0.04394 0.00268 0.00058 0.08945 hoch -0.07066 -0.02721 -0.00145 0.00310 0.01721 ch1 0.01047 0.01831 0.00831 0.00103 0.00266 ch2 0.00597 0.02309 0.01042 0.00494 0.00494 ch3 0.00201 0.00969 -0.00480 -0.00692 0.00027 ho 0.01660 0.00325 0.00442 -0.00166 0.01710 hco1 0.01694 0.00559 -0.05781 0.05562 0.00466 hco2 -0.00029 -0.00005 -0.01307 -0.06457 0.00941 hco3 0.02798 0.07905 0.05428 -0.01237 0.00420 CO -0.02959 -0.01732 -0.02633 -0.00046 0.01286 CCl 0.00238 -0.00399 0.00080 0.00058 0.00854 hoch ch1 ch2 ch3 ho hoch 0.06307 ch1 -0.00430 0.35643 ch2 -0.00663 0.00616 0.35585 ch3 -0.00154 0.00122 0.00214 0.35270 ho -0.00783 0.00328 0.00458 0.00333 0.55338 hco1 -0.01004 -0.00664 -0.00483 -0.00495 -0.00438 hco2 0.00146 -0.01162 -0.00983 -0.00808 0.00042 hco3 -0.02130 0.00592 0.00673 -0.00211 0.01757 CO 0.02664 -0.01420 -0.01101 0.00783 -0.00662 CCl 0.00100 -0.00047 -0.00070 -0.00061 -0.00049 hco1 hco2 hco3 CO CCl hco1 0.37440 hco2 0.03194 0.37570 hco3 0.08002 0.05632 0.39060 CO 0.02906 0.06098 -0.00674 0.47439 CCl -0.00028 0.00029 -0.00089 -0.00137 0.00788 Eigenvalues --- 0.00281 0.07995 0.09243 0.13251 0.23069 Eigenvalues --- 0.26776 0.32251 0.34988 0.35125 0.37560 Eigenvalues --- 0.44767 0.50377 0.53974 0.564161000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.27134. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) clcx 1.94958 -0.00001 0.00052 0.00006 0.00058 1.95016 hoc 1.90217 -0.00002 0.00002 -0.00010 -0.00008 1.90209 hcoh1 2.12617 -0.00001 -0.00003 0.00002 -0.00001 2.12616 hcoh2 -2.07853 0.00000 -0.00003 0.00002 0.00000 -2.07853 clcxo 0.79836 0.00000 -0.00015 -0.00001 -0.00017 0.79820 hoch -1.06367 0.00001 0.00079 -0.00003 0.00076 -1.06291 ch1 2.07653 -0.00001 -0.00001 -0.00001 -0.00002 2.07650 ch2 2.07652 -0.00001 0.00000 -0.00001 -0.00001 2.07651 ch3 2.06774 0.00000 0.00000 0.00000 -0.00001 2.06774 ho 1.85404 0.00000 0.00001 -0.00001 0.00000 1.85403 hco1 1.96251 -0.00001 -0.00001 -0.00003 -0.00003 1.96248 hco2 1.96249 -0.00001 -0.00002 -0.00001 -0.00003 1.96245 hco3 1.87798 -0.00003 -0.00002 -0.00005 -0.00007 1.87792 CO 2.65828 0.00003 0.00001 0.00006 0.00007 2.65835 CCl 7.55890 -0.00493 0.00000 0.00000 0.00000 7.55890 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000762 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-5.709331D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! clcx 111.7028 -DE/DX = 0. ! ! hoc 108.9863 -DE/DX = 0. ! ! hcoh1 121.8203 -DE/DX = 0. ! ! hcoh2 -119.0908 -DE/DX = 0. ! ! clcxo 45.7428 -DE/DX = 0. ! ! hoch -60.9437 -DE/DX = 0. ! ! ch1 1.0989 -DE/DX = 0. ! ! ch2 1.0988 -DE/DX = 0. ! ! ch3 1.0942 -DE/DX = 0. ! ! ho 0.9811 -DE/DX = 0. ! ! hco1 112.4435 -DE/DX = 0. ! ! hco2 112.4421 -DE/DX = 0. ! ! hco3 107.6004 -DE/DX = 0. ! ! CO 1.4067 -DE/DX = 0. ! ! CCl 4. -DE/DX = -0.0049 ! ------------------------------------------------------------------------ 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 1.406703( 1) 3 3 H 1 1.098851( 2) 2 112.443( 8) 4 4 H 1 1.098848( 3) 2 112.442( 9) 3 121.820( 14) 0 5 5 H 1 1.094203( 4) 2 107.600( 10) 3 -119.091( 15) 0 6 X 1 1.000000( 5) 2 90.000( 11) 3 180.000( 16) 0 7 6 Cl 1 4.000000( 6) 6 111.703( 12) 2 45.743( 17) 0 8 7 H 2 0.981114( 7) 1 108.986( 13) 3 -60.944( 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 1.406703 3 1 1.015620 0.000000 -0.419511 4 1 -0.535497 -0.862984 -0.419486 5 1 -0.507093 0.911410 -0.330862 6 -1 -1.000000 0.000000 0.000000 7 17 1.479170 -2.661780 2.593643 8 1 0.450573 -0.810975 1.725900 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406703 0.000000 3 H 1.098851 2.089626 0.000000 4 H 1.098848 2.089608 1.775023 0.000000 5 H 1.094203 2.026559 1.776846 1.776833 0.000000 6 X 1.000000 1.725924 2.058813 1.066055 1.087702 7 Cl 4.000000 3.268309 4.047103 4.046417 5.026496 8 H 1.959446 0.981114 2.362148 2.361719 2.848509 6 7 8 6 X 0.000000 7 Cl 4.467476 0.000000 8 H 2.395949 2.288333 0.000000 Interatomic angles: O2-C1-H3=112.4435 O2-C1-H4=112.4421 H3-C1-H4=107.7384 O2-C1-H5=107.6004 H3-C1-H5=108.2337 H4-C1-H5=108.2328 O2-C1-X6= 90. H3-C1-X6=157.5565 H4-C1-X6= 60.835 H5-C1-X6= 62.391 O2-C1-Cl7= 49.5781 H3-C1-Cl7= 84.5925 H4-C1-Cl7= 84.5562 H5-C1-Cl7=157.1785 X6-C1-Cl7=111.7028 C1-O2-H8=108.9863 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 2.150170 -0.435661 0.000002 2 8 1.337956 0.712869 0.000012 3 1 1.989600 -1.063031 0.887750 4 1 1.988861 -1.063507 -0.887272 5 1 3.192769 -0.103593 -0.000532 6 17 -1.833652 -0.076275 0.000001 7 1 0.396186 0.437818 -0.000072 ---------------------------------------------------------- Rotational constants (GHZ): 34.7854901 2.2919503 2.1797219 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 86.0221277402 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.52731 -20.39272 -11.13763 -10.25220 -7.71924 Alpha occ. eigenvalues -- -7.71899 -7.71898 -1.19679 -0.78310 -0.75998 Alpha occ. eigenvalues -- -0.53768 -0.47527 -0.44875 -0.35363 -0.29414 Alpha occ. eigenvalues -- -0.18004 -0.17472 -0.17454 Alpha virt. eigenvalues -- 0.17596 0.21386 0.21434 0.24604 0.29069 Alpha virt. eigenvalues -- 0.29701 0.29792 0.35910 0.40098 0.40275 Alpha virt. eigenvalues -- 0.41321 0.45484 0.46167 0.48173 0.48768 Alpha virt. eigenvalues -- 0.56462 0.57579 0.68945 0.70238 0.83465 Alpha virt. eigenvalues -- 0.83760 0.84517 0.87246 0.93441 0.94055 Alpha virt. eigenvalues -- 0.98749 1.00442 1.19464 1.33950 1.37520 Alpha virt. eigenvalues -- 1.39178 1.41575 1.44593 1.44668 1.44670 Alpha virt. eigenvalues -- 1.45557 1.52128 1.52204 1.66618 1.80256 Alpha virt. eigenvalues -- 1.84377 1.84379 1.93835 1.93861 1.96377 Alpha virt. eigenvalues -- 2.07829 2.08938 2.22328 2.43779 2.49931 Alpha virt. eigenvalues -- 2.54885 2.65745 2.86514 2.88798 2.89211 Alpha virt. eigenvalues -- 2.92428 2.92962 2.95100 2.96036 2.97591 Alpha virt. eigenvalues -- 3.17217 3.30525 3.52450 3.61412 3.75914 Alpha virt. eigenvalues -- 3.84434 4.27074 4.30788 4.47115 4.59732 Alpha virt. eigenvalues -- 5.71669 6.07110 6.37616 10.58761 25.18597 Alpha virt. eigenvalues -- 26.93267 26.93986 27.03561 51.75810 219.42210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.733522 0.125047 0.421891 0.421906 0.428253 0.028273 2 O 0.125047 8.247867 -0.043556 -0.043537 -0.062887 -0.072577 3 H 0.421891 -0.043556 0.634473 -0.044508 -0.044610 -0.000347 4 H 0.421906 -0.043537 -0.044508 0.634393 -0.044586 -0.000348 5 H 0.428253 -0.062887 -0.044610 -0.044586 0.656026 -0.000539 6 Cl 0.028273 -0.072577 -0.000347 -0.000348 -0.000539 17.914397 7 H -0.002710 0.289640 -0.003833 -0.003841 0.004421 0.072243 7 1 C -0.002710 2 O 0.289640 3 H -0.003833 4 H -0.003841 5 H 0.004421 6 Cl 0.072243 7 H 0.331733 Total atomic charges: 1 1 C -0.156182 2 O -0.439997 3 H 0.080490 4 H 0.080521 5 H 0.063923 6 Cl -0.941102 7 H 0.312347 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068752 2 O -0.127650 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.941102 7 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 535.4363 Charge= -1.0000 electrons Dipole moment (Debye): X= 6.6971 Y= -1.4343 Z= -0.0002 Tot= 6.8490 Quadrupole moment (Debye-Ang): XX= -47.5106 YY= -32.6171 ZZ= -30.8822 XY= -3.8159 XZ= -0.0003 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 42.8775 YYY= 1.0602 ZZZ= 0.0004 XYY= 2.2624 XXY= -1.5737 XXZ= -0.0007 XZZ= 5.0990 YZZ= 0.1995 YYZ= -0.0004 XYZ= -0.0002 Hexadecapole moment (Debye-Ang**3): XXXX= -711.2278 YYYY= -78.0200 ZZZZ= -46.3796 XXXY= -2.0452 XXXZ= -0.0041 YYYX= -1.6499 YYYZ= 0.0007 ZZZX= 0.0010 ZZZY= -0.0003 XXYY= -129.4250 XXZZ= -121.0816 YYZZ= -20.3877 XXYZ= -0.0009 YYXZ= -0.0004 ZZXY= -0.4851 N-N= 8.602212774018D+01 E-N=-1.546210524892D+03 KE= 5.745316218101D+02 1\1\GINC-SHIVA\POpt\RMP2-FU\6-311+G(d,p)\C1H4Cl1O1(1-)\GLASER\28-Feb-1 998\1\\# MP2(FULL)/6-311+G** OPT=(Z-MATRIX) OPTCYC=100\\MP2(full)/6-31 1+G**, SN2(MeCl by hydroxide)\\-1,1\C\O,1,CO\H,1,ch1,2,hco1\H,1,ch2,2, hco2,3,hcoh1,0\H,1,ch3,2,hco3,3,hcoh2,0\X,1,1.,2,90.,3,180.,0\Cl,1,CCl ,6,clcx,2,clcxo,0\H,2,ho,1,hoc,3,hoch,0\\clcx=111.70282345\hoc=108.986 27953\hcoh1=121.8203253\hcoh2=-119.09080221\clcxo=45.74280643\hoch=-60 .9437243\ch1=1.09885063\ch2=1.09884809\ch3=1.09420349\ho=0.98111359\hc o1=112.44349896\hco2=112.4421461\hco3=107.60043758\CO=1.40670263\CCl=4 .\\Version=SGI-G94RevC.3\HF=-574.6630279\MP2=-575.2595529\RMSD=7.146e- 09\RMSF=1.519e-03\Dipole=-0.8697373,1.5649152,-1.9213644\PG=C01 [X(C1H 4Cl1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 1 hours 16 minutes 17.9 seconds. File lengths (MBytes): RWF= 294 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94