Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124557/Gau-14813.inp" -scrdir="/scratch/webmo-13362/124557/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14814. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), 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 contains proprietary and confidential information, including trade secrets, belonging to 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------ #N MP2/6-311+G(2d,p) NMR Geom=Connectivity ------------------------------------------ 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1,71=2,140=1/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=4,8=1,10=90,19=100/1; 9/15=4,16=-3/6; 10/6=1000,13=1100,21=1,45=16/2; 8/6=4,8=1,10=90,19=100/11,4; 10/5=1,20=4/2; 11/12=2,14=100,16=1,28=-2/12; 6/7=2,8=2,9=2,10=2/1; 99/9=1/99; --------------------- 8. 2-chloro-2-butanol --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 C 2 B9 1 A8 3 D7 0 H 10 B10 2 A9 1 D8 0 H 10 B11 2 A10 1 D9 0 H 10 B12 2 A11 1 D10 0 Cl 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.5198 B2 1.52723 B3 1.52461 B4 1.09184 B5 1.09124 B6 1.09133 B7 1.09732 B8 1.09418 B9 1.51942 B10 1.08985 B11 1.09148 B12 1.09497 B13 1.83194 B14 1.09157 B15 1.09439 B16 1.09133 A1 110.31786 A2 115.86188 A3 110.12066 A4 110.96007 A5 111.69346 A6 106.45703 A7 107.92763 A8 111.03413 A9 111.61565 A10 110.46206 A11 109.14237 A12 106.85611 A13 110.85358 A14 109.19993 A15 110.87347 D1 -178.4404 D2 -175.82977 D3 -56.26913 D4 64.7738 D5 -56.39949 D6 57.89557 D7 -125.82578 D8 -173.34956 D9 -52.75515 D10 66.49768 D11 117.36485 D12 -55.53509 D13 64.09639 D14 -176.26526 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.519802 3 6 0 1.432210 0.000000 2.050100 4 6 0 1.579679 -0.037339 3.567099 5 1 0 2.632956 0.040127 3.844091 6 1 0 1.046243 0.793556 4.031722 7 1 0 1.197237 -0.969342 3.986761 8 1 0 1.925953 -0.876534 1.611898 9 1 0 1.940176 0.881858 1.648190 10 6 0 -0.830091 -1.149858 2.065159 11 1 0 -0.933137 -1.092128 3.148588 12 1 0 -1.828612 -1.142244 1.624444 13 1 0 -0.343780 -2.096876 1.809007 14 17 0 -0.805881 1.557039 2.051007 15 1 0 0.577257 0.841016 -0.388579 16 1 0 0.451502 -0.929683 -0.359908 17 1 0 -1.017537 0.066421 -0.388846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519802 0.000000 3 C 2.500827 1.527233 0.000000 4 C 3.901407 2.586157 1.524607 0.000000 5 H 4.659517 3.512319 2.159121 1.091841 0.000000 6 H 4.240181 2.834448 2.169222 1.091244 1.766499 7 H 4.274022 2.908417 2.178415 1.091333 1.760872 8 H 2.660042 2.118039 1.097322 2.155682 2.514518 9 H 2.694158 2.135050 1.094183 2.158030 2.451619 10 C 2.505215 1.519420 2.537795 3.049675 4.071038 11 H 3.460794 2.171735 2.827417 2.757169 3.805620 12 H 2.699511 2.158586 3.481216 4.075681 5.121565 13 H 2.790623 2.144461 2.758469 3.321487 4.191575 14 Cl 2.698230 1.831937 2.726430 3.245223 4.164345 15 H 1.091571 2.163897 2.717611 4.174176 4.773135 16 H 1.094394 2.145105 2.763013 4.182159 4.834551 17 H 1.091327 2.163962 3.457475 4.733477 5.589682 6 7 8 9 10 6 H 0.000000 7 H 1.769924 0.000000 8 H 3.068979 2.485883 0.000000 9 H 2.547182 3.073730 1.758824 0.000000 10 C 3.341385 2.799143 2.806408 3.460652 0.000000 11 H 2.872921 2.292620 3.253044 3.795227 1.089849 12 H 4.219846 3.842682 3.763977 4.278004 1.091482 13 H 3.902207 2.896322 2.584526 3.757017 1.094968 14 Cl 2.817179 3.760615 3.684835 2.856389 2.707042 15 H 4.445363 4.775497 2.961565 2.451050 3.459051 16 H 4.754964 4.410355 2.462692 3.087117 2.751710 17 H 4.932477 5.012381 3.681885 3.682733 2.745288 11 12 13 14 15 11 H 0.000000 12 H 1.768447 0.000000 13 H 1.775201 1.774855 0.000000 14 Cl 2.870359 2.917887 3.690961 0.000000 15 H 4.304635 3.711305 3.782710 2.894363 0.000000 16 H 3.775336 3.030141 2.588244 3.684740 1.775390 17 H 3.723278 2.484361 3.156637 2.866988 1.772954 16 17 16 H 0.000000 17 H 1.775144 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303715 -1.197457 -0.760929 2 6 0 -0.263222 -0.392942 0.000602 3 6 0 1.084421 -0.456615 -0.715111 4 6 0 2.233419 0.280576 -0.036304 5 1 0 3.128374 0.236959 -0.660219 6 1 0 1.983504 1.330821 0.122888 7 1 0 2.483599 -0.163599 0.928645 8 1 0 1.336192 -1.520462 -0.809743 9 1 0 0.944835 -0.074025 -1.730678 10 6 0 -0.181953 -0.840187 1.450431 11 1 0 0.474962 -0.194919 2.033409 12 1 0 -1.171966 -0.827183 1.909820 13 1 0 0.206419 -1.863224 1.489366 14 17 0 -0.830761 1.348859 -0.003942 15 1 0 -1.376645 -0.857701 -1.795711 16 1 0 -1.014505 -2.252945 -0.759293 17 1 0 -2.285536 -1.104577 -0.293601 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0566766 2.3970747 1.9326791 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.3915206748 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.89D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -655.321698178 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0001 Range of M.O.s used for correlation: 1 236 NBasis= 236 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 236 NOA= 29 NOB= 29 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.65795591D+02 Disk-based method using ON**2 memory for 29 occupieds at a time. Permanent disk used for amplitudes= 44692335 words. Estimated scratch disk usage= 956110312 words. Actual scratch disk usage= 779173864 words. JobTyp=1 Pass 1: I= 1 to 29 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Actual scratch disk usage= 779173864 words. JobTyp=1 Pass 1: I= 1 to 29 NPSUse= 12 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4257346102D-01 E2= -0.1286898152D+00 alpha-beta T2 = 0.2496661016D+00 E2= -0.8683697179D+00 beta-beta T2 = 0.4257346102D-01 E2= -0.1286898152D+00 ANorm= 0.1155341085D+01 E2 = -0.1125749348D+01 EUMP2 = -0.65644744752680D+03 IDoAtm=11111111111111111 Differentiating once with respect to magnetic field using GIAOs. Differentiating once with respect to nuclear magnetic moments. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 17 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 54. 54 vectors produced by pass 0 Test12= 1.11D-14 1.85D-09 XBig12= 1.59D+02 2.85D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.11D-14 1.85D-09 XBig12= 7.32D+00 6.94D-01. 54 vectors produced by pass 2 Test12= 1.11D-14 1.85D-09 XBig12= 7.06D-02 7.34D-02. 54 vectors produced by pass 3 Test12= 1.11D-14 1.85D-09 XBig12= 9.28D-04 7.87D-03. 54 vectors produced by pass 4 Test12= 1.11D-14 1.85D-09 XBig12= 8.46D-06 6.77D-04. 54 vectors produced by pass 5 Test12= 1.11D-14 1.85D-09 XBig12= 5.46D-08 3.63D-05. 54 vectors produced by pass 6 Test12= 1.11D-14 1.85D-09 XBig12= 3.45D-10 3.66D-06. 21 vectors produced by pass 7 Test12= 1.11D-14 1.85D-09 XBig12= 2.37D-12 3.09D-07. 3 vectors produced by pass 8 Test12= 1.11D-14 1.85D-09 XBig12= 1.24D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 402 with 54 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 159.2319 Anisotropy = 45.6412 XX= 163.5184 YX= 15.5618 ZX= 14.2190 XY= 15.9676 YY= 161.8990 ZY= 14.0785 XZ= 15.6219 YZ= 13.8331 ZZ= 152.2785 Eigenvalues: 141.1101 146.9264 189.6594 2 C Isotropic = 125.9103 Anisotropy = 64.1571 XX= 113.6054 YX= -17.2208 ZX= -1.4909 XY= -17.4390 YY= 163.2282 ZY= 0.7094 XZ= -3.5613 YZ= -2.7176 ZZ= 100.8973 Eigenvalues: 99.9957 109.0535 168.6817 3 C Isotropic = 156.1610 Anisotropy = 32.1762 XX= 169.1652 YX= -5.4957 ZX= -14.7639 XY= -3.7992 YY= 148.4674 ZY= 1.5675 XZ= -13.4723 YZ= 1.2386 ZZ= 150.8503 Eigenvalues: 142.9782 147.8929 177.6118 4 C Isotropic = 182.9436 Anisotropy = 13.8365 XX= 188.3092 YX= 4.6922 ZX= 2.0382 XY= 5.4315 YY= 179.8380 ZY= 3.7990 XZ= 2.9991 YZ= 4.5583 ZZ= 180.6836 Eigenvalues: 175.6144 181.0484 192.1679 5 H Isotropic = 31.2566 Anisotropy = 12.0710 XX= 37.5815 YX= 1.1053 ZX= -4.1329 XY= 1.2752 YY= 26.7852 ZY= 0.1732 XZ= -3.8941 YZ= 0.3064 ZZ= 29.4030 Eigenvalues: 26.3790 28.0869 39.3039 6 H Isotropic = 30.7313 Anisotropy = 7.1482 XX= 31.6024 YX= 1.1078 ZX= 0.5588 XY= 0.3829 YY= 35.1002 ZY= 1.4312 XZ= -0.1603 YZ= 1.6784 ZZ= 25.4912 Eigenvalues: 25.2449 31.4522 35.4968 7 H Isotropic = 31.2691 Anisotropy = 8.9185 XX= 32.6227 YX= -0.0570 ZX= 3.8006 XY= -0.3298 YY= 27.3724 ZY= -2.3396 XZ= 3.1235 YZ= -2.9519 ZZ= 33.8121 Eigenvalues: 26.2342 30.3583 37.2147 8 H Isotropic = 30.9246 Anisotropy = 8.3853 XX= 31.4518 YX= -2.2787 ZX= -1.0605 XY= -2.0069 YY= 34.2304 ZY= 3.2285 XZ= -0.8354 YZ= 3.1065 ZZ= 27.0915 Eigenvalues: 25.8856 30.3733 36.5147 9 H Isotropic = 30.5111 Anisotropy = 7.4383 XX= 30.2344 YX= 0.7621 ZX= -1.3724 XY= 0.5190 YY= 26.0446 ZY= -0.7524 XZ= -0.3774 YZ= -0.6447 ZZ= 35.2543 Eigenvalues: 25.9143 30.1490 35.4699 10 C Isotropic = 164.3659 Anisotropy = 37.4278 XX= 147.5207 YX= -5.1328 ZX= 1.0629 XY= -8.1570 YY= 165.3855 ZY= -13.4692 XZ= 5.3235 YZ= -14.0247 ZZ= 180.1914 Eigenvalues: 145.2563 158.5235 189.3178 11 H Isotropic = 30.4381 Anisotropy = 7.4127 XX= 29.6044 YX= 1.9434 ZX= 1.8009 XY= 1.6952 YY= 27.6187 ZY= 0.0720 XZ= 3.0428 YZ= 1.2044 ZZ= 34.0913 Eigenvalues: 26.4635 29.4710 35.3799 12 H Isotropic = 30.6716 Anisotropy = 8.6523 XX= 31.5485 YX= 0.4876 ZX= -3.1327 XY= 0.6139 YY= 27.5549 ZY= -1.7647 XZ= -4.4968 YZ= -1.7948 ZZ= 32.9115 Eigenvalues: 26.8825 28.6926 36.4398 13 H Isotropic = 31.3580 Anisotropy = 10.7144 XX= 28.3460 YX= -2.2204 ZX= 0.7538 XY= -2.4145 YY= 35.5853 ZY= -3.8493 XZ= 1.0557 YZ= -4.6274 ZZ= 30.1426 Eigenvalues: 27.4758 28.0972 38.5009 14 Cl Isotropic = 808.2577 Anisotropy = 400.6464 XX= 673.7453 YX= -134.7176 ZX= 2.4481 XY= -124.6503 YY= 1028.8822 ZY= -38.5908 XZ= 7.5599 YZ= -38.7600 ZZ= 722.1457 Eigenvalues: 630.8351 718.5827 1075.3553 15 H Isotropic = 30.5625 Anisotropy = 8.6370 XX= 28.9187 YX= 0.8495 ZX= 3.7386 XY= 1.2098 YY= 28.0628 ZY= 1.2989 XZ= 2.7827 YZ= 0.1976 ZZ= 34.7061 Eigenvalues: 27.0154 28.3516 36.3205 16 H Isotropic = 31.0918 Anisotropy = 10.1072 XX= 28.3085 YX= 1.6141 ZX= 0.8088 XY= 0.9787 YY= 37.0686 ZY= 2.0903 XZ= 0.6775 YZ= 2.5134 ZZ= 27.8984 Eigenvalues: 27.1633 28.2822 37.8300 17 H Isotropic = 30.5170 Anisotropy = 8.8946 XX= 35.7639 YX= 1.8943 ZX= -1.2400 XY= 2.7597 YY= 28.3751 ZY= 0.5050 XZ= 0.1962 YZ= 0.8350 ZZ= 27.4121 Eigenvalues: 26.7498 28.3545 36.4468 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 268435456. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 72072018 In DefCFB: NBatch= 1 ICI= 29 ICA=207 LFMax= 23 Large arrays: LIAPS= 1405374336 LIARS= 1476834048 words. Semi-Direct transformation. ModeAB= 4 MOrb= 29 LenV= 266989589 LASXX= 175202137 LTotXX= 175202137 LenRXX= 352635940 LTotAB= 177433803 MaxLAS= 210836264 LenRXY= 0 NonZer= 527838077 LenScr= 794863616 LnRSAI= 210836264 LnScr1= 317495296 LExtra= 0 Total= 1675831116 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 29. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4257346102D-01 E2= -0.1286898152D+00 alpha-beta T2 = 0.2496661016D+00 E2= -0.8683697179D+00 beta-beta T2 = 0.4257346102D-01 E2= -0.1286898152D+00 ANorm= 0.1633899032D+01 E2 = -0.1125749348D+01 EUMP2 = -0.65644744752680D+03 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.70D-03 Max=2.85D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.90D-04 Max=8.35D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.21D-04 Max=3.11D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.77D-05 Max=6.93D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.79D-05 Max=2.01D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.47D-06 Max=1.09D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-06 Max=1.45D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.41D-07 Max=3.12D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.60D-08 Max=9.39D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.84D-08 Max=1.77D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.61D-09 Max=5.02D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.25D-09 Max=1.42D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.95D-10 Max=4.56D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.47D-11 Max=1.43D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.25D-11 Max=2.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Would need an additional 692642170 words for in-memory AO integral storage. DD1Dir will call FoFJK 3 times, MxPair= 290 NAB= 435 NAA= 0 NBB= 0 NumPrc= 12. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 290 IRICut= 362 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 290 NMatS0= 0 NMatT0= 145 NMatD0= 290 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Calculating GIAO nuclear magnetic shielding tensors. MP2 GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 159.5355 Anisotropy = 53.0984 XX= 164.8340 YX= 18.1634 ZX= 16.6294 XY= 18.8184 YY= 161.8879 ZY= 16.1263 XZ= 18.2057 YZ= 15.9553 ZZ= 151.8844 Eigenvalues: 138.8604 144.8116 194.9344 2 C Isotropic = 124.5501 Anisotropy = 61.7500 XX= 113.5855 YX= -16.3074 ZX= -1.7040 XY= -16.6241 YY= 160.5151 ZY= 0.8315 XZ= -4.3116 YZ= -3.1934 ZZ= 99.5495 Eigenvalues: 98.4976 109.4358 165.7167 3 C Isotropic = 155.1220 Anisotropy = 37.8376 XX= 170.5331 YX= -5.7417 ZX= -17.1582 XY= -3.7617 YY= 145.1890 ZY= 2.4488 XZ= -15.7263 YZ= 1.9955 ZZ= 149.6438 Eigenvalues: 140.5795 144.4393 180.3470 4 C Isotropic = 186.8066 Anisotropy = 17.0610 XX= 192.7352 YX= 5.6421 ZX= 2.9647 XY= 6.5298 YY= 183.7756 ZY= 4.7059 XZ= 4.6599 YZ= 5.5578 ZZ= 183.9091 Eigenvalues: 178.4277 183.8116 198.1807 5 H Isotropic = 30.8673 Anisotropy = 12.1873 XX= 37.2663 YX= 1.1373 ZX= -4.2254 XY= 1.3692 YY= 26.3527 ZY= 0.1961 XZ= -3.8353 YZ= 0.3629 ZZ= 28.9829 Eigenvalues: 25.8981 27.7116 38.9922 6 H Isotropic = 30.4330 Anisotropy = 7.2657 XX= 31.1585 YX= 1.2129 ZX= 0.6186 XY= 0.2979 YY= 34.9044 ZY= 1.3642 XZ= -0.2592 YZ= 1.6326 ZZ= 25.2360 Eigenvalues: 25.0084 31.0137 35.2767 7 H Isotropic = 30.9168 Anisotropy = 9.0339 XX= 32.2456 YX= -0.0513 ZX= 3.9302 XY= -0.3633 YY= 27.0356 ZY= -2.3338 XZ= 3.1340 YZ= -3.0247 ZZ= 33.4690 Eigenvalues: 25.8647 29.9462 36.9394 8 H Isotropic = 30.3783 Anisotropy = 8.1360 XX= 31.0214 YX= -2.2532 ZX= -0.9963 XY= -1.8576 YY= 33.5035 ZY= 3.1847 XZ= -0.7887 YZ= 3.1957 ZZ= 26.6102 Eigenvalues: 25.3591 29.9736 35.8023 9 H Isotropic = 30.0603 Anisotropy = 7.2330 XX= 29.8310 YX= 0.8917 ZX= -1.4104 XY= 0.6434 YY= 25.6589 ZY= -0.5665 XZ= -0.2439 YZ= -0.6092 ZZ= 34.6910 Eigenvalues: 25.5013 29.7973 34.8823 10 C Isotropic = 165.6720 Anisotropy = 43.4291 XX= 145.9202 YX= -5.9843 ZX= 1.4561 XY= -9.3096 YY= 166.7014 ZY= -15.5215 XZ= 6.0327 YZ= -15.9025 ZZ= 184.3946 Eigenvalues: 143.3514 159.0399 194.6248 11 H Isotropic = 30.0483 Anisotropy = 7.3164 XX= 29.2005 YX= 1.9160 ZX= 1.5794 XY= 1.5919 YY= 27.1832 ZY= -0.0842 XZ= 3.0191 YZ= 1.3131 ZZ= 33.7612 Eigenvalues: 26.1083 29.1107 34.9259 12 H Isotropic = 30.3124 Anisotropy = 8.4322 XX= 31.0312 YX= 0.3967 ZX= -2.9128 XY= 0.6076 YY= 27.3425 ZY= -1.6977 XZ= -4.5756 YZ= -1.7129 ZZ= 32.5635 Eigenvalues: 26.6766 28.3268 35.9339 13 H Isotropic = 30.9827 Anisotropy = 10.8340 XX= 27.9460 YX= -2.1877 ZX= 0.7314 XY= -2.4074 YY= 35.2147 ZY= -3.7989 XZ= 1.1238 YZ= -4.8711 ZZ= 29.7873 Eigenvalues: 27.0777 27.6650 38.2054 14 Cl Isotropic = 750.4555 Anisotropy = 471.0999 XX= 590.8673 YX= -158.4689 ZX= 2.4727 XY= -147.5320 YY= 1009.4156 ZY= -45.3511 XZ= 9.4185 YZ= -47.7540 ZZ= 651.0836 Eigenvalues: 540.1776 646.6667 1064.5221 15 H Isotropic = 30.1944 Anisotropy = 8.5147 XX= 28.6727 YX= 0.7312 ZX= 3.8314 XY= 1.1625 YY= 27.7174 ZY= 1.4834 XZ= 2.7093 YZ= 0.1402 ZZ= 34.1929 Eigenvalues: 26.8055 27.9067 35.8708 16 H Isotropic = 30.6492 Anisotropy = 10.0450 XX= 27.8942 YX= 1.8368 ZX= 0.8258 XY= 0.9568 YY= 36.5286 ZY= 2.0469 XZ= 0.6487 YZ= 2.6194 ZZ= 27.5248 Eigenvalues: 26.7871 27.8146 37.3459 17 H Isotropic = 30.1153 Anisotropy = 8.7971 XX= 35.3018 YX= 1.7563 ZX= -1.2557 XY= 2.8678 YY= 28.0282 ZY= 0.4020 XZ= 0.4419 YZ= 0.8183 ZZ= 27.0158 Eigenvalues: 26.4627 27.9032 35.9800 Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -104.80559 -11.30197 -11.23312 -11.22700 -11.22683 Alpha occ. eigenvalues -- -11.21580 -10.53248 -8.00058 -7.99801 -7.99799 Alpha occ. eigenvalues -- -1.15936 -1.03708 -1.00213 -0.95261 -0.86936 Alpha occ. eigenvalues -- -0.74347 -0.64343 -0.63636 -0.60771 -0.59136 Alpha occ. eigenvalues -- -0.56073 -0.54525 -0.52230 -0.51026 -0.48647 Alpha occ. eigenvalues -- -0.48195 -0.47015 -0.42307 -0.42215 Alpha virt. eigenvalues -- 0.06705 0.07799 0.08249 0.09018 0.10598 Alpha virt. eigenvalues -- 0.10936 0.11230 0.12176 0.12549 0.13630 Alpha virt. eigenvalues -- 0.14129 0.15278 0.15869 0.16764 0.17280 Alpha virt. eigenvalues -- 0.17812 0.19796 0.20525 0.22335 0.23566 Alpha virt. eigenvalues -- 0.24987 0.25460 0.26578 0.28831 0.30323 Alpha virt. eigenvalues -- 0.31157 0.32075 0.32806 0.33735 0.34814 Alpha virt. eigenvalues -- 0.35244 0.36593 0.37058 0.37767 0.38999 Alpha virt. eigenvalues -- 0.40162 0.40900 0.42096 0.43035 0.50019 Alpha virt. eigenvalues -- 0.51587 0.51929 0.54502 0.56154 0.56354 Alpha virt. eigenvalues -- 0.58768 0.60316 0.61300 0.62816 0.64082 Alpha virt. eigenvalues -- 0.65750 0.66817 0.68889 0.70265 0.70675 Alpha virt. eigenvalues -- 0.72906 0.74485 0.76084 0.76961 0.79236 Alpha virt. eigenvalues -- 0.80364 0.81366 0.83468 0.83931 0.84108 Alpha virt. eigenvalues -- 0.85038 0.86715 0.88146 0.90175 0.93385 Alpha virt. eigenvalues -- 0.94589 0.94792 0.95536 0.98998 1.01308 Alpha virt. eigenvalues -- 1.03967 1.04973 1.08443 1.09649 1.10438 Alpha virt. eigenvalues -- 1.12663 1.17479 1.20721 1.22574 1.26560 Alpha virt. eigenvalues -- 1.28619 1.30791 1.33043 1.33949 1.34984 Alpha virt. eigenvalues -- 1.41121 1.42451 1.45659 1.46528 1.49318 Alpha virt. eigenvalues -- 1.51130 1.53525 1.55338 1.56053 1.58699 Alpha virt. eigenvalues -- 1.64724 1.68995 1.69822 1.71830 1.74463 Alpha virt. eigenvalues -- 1.77076 1.77638 1.78046 1.98118 2.00583 Alpha virt. eigenvalues -- 2.05030 2.07641 2.08678 2.12749 2.14078 Alpha virt. eigenvalues -- 2.20437 2.21927 2.25615 2.32255 2.43130 Alpha virt. eigenvalues -- 2.48913 2.51172 2.54005 2.55444 2.57619 Alpha virt. eigenvalues -- 2.59751 2.60913 2.63635 2.64628 2.66424 Alpha virt. eigenvalues -- 2.67841 2.68881 2.69215 2.70572 2.71870 Alpha virt. eigenvalues -- 2.72889 2.74594 2.76592 2.78310 2.80448 Alpha virt. eigenvalues -- 2.85872 2.87170 2.89408 2.92949 2.96143 Alpha virt. eigenvalues -- 2.98901 3.01565 3.03170 3.05434 3.08292 Alpha virt. eigenvalues -- 3.11483 3.11745 3.16969 3.20916 3.22099 Alpha virt. eigenvalues -- 3.23643 3.26180 3.37687 3.53255 3.54363 Alpha virt. eigenvalues -- 3.59993 3.61274 3.62289 3.65646 3.66908 Alpha virt. eigenvalues -- 3.71970 3.73835 3.77704 3.79043 3.83816 Alpha virt. eigenvalues -- 3.86305 3.91556 3.92586 3.93295 3.93805 Alpha virt. eigenvalues -- 3.96372 3.97511 4.02369 4.03644 4.04308 Alpha virt. eigenvalues -- 4.11488 4.12166 4.15018 4.17794 4.20416 Alpha virt. eigenvalues -- 4.29362 4.45024 4.59508 4.60902 4.63360 Alpha virt. eigenvalues -- 4.63991 4.66308 4.68584 4.75713 4.86136 Alpha virt. eigenvalues -- 4.95124 5.00423 10.61366 24.84449 25.08808 Alpha virt. eigenvalues -- 25.14160 25.18487 25.24617 26.97286 27.06904 Alpha virt. eigenvalues -- 28.30663 219.48905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.881739 -0.699672 0.495439 -0.241174 0.005032 0.000387 2 C -0.699672 7.273766 -0.759360 0.189578 0.017154 -0.002233 3 C 0.495439 -0.759360 6.036894 -0.325780 -0.044792 -0.037009 4 C -0.241174 0.189578 -0.325780 5.590665 0.416858 0.442174 5 H 0.005032 0.017154 -0.044792 0.416858 0.548935 -0.024561 6 H 0.000387 -0.002233 -0.037009 0.442174 -0.024561 0.516236 7 H 0.002309 -0.030297 -0.016427 0.427745 -0.027663 -0.031270 8 H -0.008116 -0.032102 0.449836 -0.033279 -0.003807 0.004775 9 H -0.004965 -0.052808 0.443168 -0.030189 -0.005873 -0.003249 10 C -0.109484 -0.237746 -0.077487 0.078364 -0.001196 -0.002024 11 H 0.014559 -0.018714 -0.021052 0.007884 0.000124 0.000048 12 H 0.005479 -0.029362 0.027815 -0.003354 0.000012 -0.000095 13 H -0.018809 -0.023763 -0.010377 0.000898 -0.000051 0.000116 14 Cl 0.177776 -0.974077 0.088465 0.101520 -0.001938 -0.011453 15 H 0.405532 -0.004919 -0.012002 -0.001612 -0.000031 0.000055 16 H 0.420461 -0.017021 -0.032103 0.002009 -0.000008 0.000028 17 H 0.419343 -0.017254 0.020748 0.000545 0.000007 -0.000005 7 8 9 10 11 12 1 C 0.002309 -0.008116 -0.004965 -0.109484 0.014559 0.005479 2 C -0.030297 -0.032102 -0.052808 -0.237746 -0.018714 -0.029362 3 C -0.016427 0.449836 0.443168 -0.077487 -0.021052 0.027815 4 C 0.427745 -0.033279 -0.030189 0.078364 0.007884 -0.003354 5 H -0.027663 -0.003807 -0.005873 -0.001196 0.000124 0.000012 6 H -0.031270 0.004775 -0.003249 -0.002024 0.000048 -0.000095 7 H 0.563504 -0.006296 0.005311 -0.001827 -0.003683 0.000291 8 H -0.006296 0.558378 -0.035390 -0.023131 0.000734 -0.000179 9 H 0.005311 -0.035390 0.545217 0.024747 -0.000278 -0.000132 10 C -0.001827 -0.023131 0.024747 5.588212 0.417609 0.409264 11 H -0.003683 0.000734 -0.000278 0.417609 0.521596 -0.023964 12 H 0.000291 -0.000179 -0.000132 0.409264 -0.023964 0.516812 13 H -0.000055 0.000002 0.000083 0.425922 -0.027534 -0.026952 14 Cl 0.004173 0.015943 -0.000875 0.245418 0.000115 -0.009535 15 H 0.000012 0.000370 0.001528 0.024488 -0.000212 -0.000176 16 H 0.000056 0.001265 0.000992 -0.016663 0.000037 0.000736 17 H -0.000003 -0.000055 -0.000162 -0.010983 -0.000178 0.000785 13 14 15 16 17 1 C -0.018809 0.177776 0.405532 0.420461 0.419343 2 C -0.023763 -0.974077 -0.004919 -0.017021 -0.017254 3 C -0.010377 0.088465 -0.012002 -0.032103 0.020748 4 C 0.000898 0.101520 -0.001612 0.002009 0.000545 5 H -0.000051 -0.001938 -0.000031 -0.000008 0.000007 6 H 0.000116 -0.011453 0.000055 0.000028 -0.000005 7 H -0.000055 0.004173 0.000012 0.000056 -0.000003 8 H 0.000002 0.015943 0.000370 0.001265 -0.000055 9 H 0.000083 -0.000875 0.001528 0.000992 -0.000162 10 C 0.425922 0.245418 0.024488 -0.016663 -0.010983 11 H -0.027534 0.000115 -0.000212 0.000037 -0.000178 12 H -0.026952 -0.009535 -0.000176 0.000736 0.000785 13 H 0.531134 0.017411 -0.000058 0.001170 0.000740 14 Cl 0.017411 17.854534 -0.014164 0.025785 -0.014840 15 H -0.000058 -0.014164 0.515007 -0.027510 -0.024373 16 H 0.001170 0.025785 -0.027510 0.534618 -0.026839 17 H 0.000740 -0.014840 -0.024373 -0.026839 0.513506 Mulliken charges: 1 1 C -0.745838 2 C 1.418828 3 C -0.225976 4 C -0.622852 5 H 0.121797 6 H 0.148080 7 H 0.114120 8 H 0.111050 9 H 0.112875 10 C -0.733484 11 H 0.132909 12 H 0.132554 13 H 0.130124 14 Cl -0.504259 15 H 0.138064 16 H 0.132989 17 H 0.139018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.335767 2 C 1.418828 3 C -0.002051 4 C -0.238854 10 C -0.337897 14 Cl -0.504259 Electronic spatial extent (au): = 790.0898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8727 Y= -2.3188 Z= -0.0068 Tot= 2.4776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2087 YY= -48.2425 ZZ= -46.3399 XY= 1.5795 XZ= -0.2280 YZ= -0.1225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0550 YY= -0.9788 ZZ= 0.9239 XY= 1.5795 XZ= -0.2280 YZ= -0.1225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2773 YYY= 1.9710 ZZZ= -0.7619 XYY= 0.4363 XXY= -0.5885 XXZ= -0.1603 XZZ= -0.4510 YZZ= 1.0143 YYZ= 0.2381 XYZ= 0.0152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -503.4130 YYYY= -332.7595 ZZZZ= -234.4942 XXXY= -1.2286 XXXZ= -6.8852 YYYX= -8.3712 YYYZ= 0.2103 ZZZX= 1.2908 ZZZY= -0.3237 XXYY= -143.8001 XXZZ= -121.0658 YYZZ= -101.1416 XXYZ= -1.2919 YYXZ= 0.3478 ZZXY= -0.0771 N-N= 3.193915206748D+02 E-N=-2.188241359037D+03 KE= 6.552240890781D+02 1\1\GINC-COMPUTE-0-15\SP\RMP2-Full\6-311+G(2d,p)\C5H11Cl1\ZDANOVSKAIA\ 23-May-2017\0\\#N MP2/6-311+G(2d,p) NMR Geom=Connectivity\\8. 2-chloro -2-butanol\\0,1\C\C,1,1.51980231\C,2,1.527233121,1,110.3178579\C,3,1.5 24607291,2,115.8618786,1,-178.4403994,0\H,4,1.091841024,3,110.1206625, 2,-175.8297746,0\H,4,1.091244317,3,110.9600713,2,-56.26912861,0\H,4,1. 091333146,3,111.6934551,2,64.77379952,0\H,3,1.097321646,2,106.4570311, 1,-56.39948777,0\H,3,1.094182659,2,107.9276277,1,57.89557493,0\C,2,1.5 19419912,1,111.0341297,3,-125.8257833,0\H,10,1.089849282,2,111.6156549 ,1,-173.3495584,0\H,10,1.091482065,2,110.4620647,1,-52.75514539,0\H,10 ,1.094967682,2,109.142369,1,66.49768328,0\Cl,2,1.83193665,1,106.856105 4,3,117.3648541,0\H,1,1.091570754,2,110.8535829,3,-55.53508559,0\H,1,1 .094393854,2,109.1999316,3,64.09638817,0\H,1,1.091327004,2,110.8734739 ,3,-176.2652554,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-655.3216982\ MP2=-656.4474475\RMSD=4.446e-09\PG=C01 [X(C5H11Cl1)]\\@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 4 hours 37 minutes 55.6 seconds. File lengths (MBytes): RWF= 23098 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue May 23 10:00:05 2017.