Gaussian 09 GINC-KIMIK2033 CBGUSER 000029346 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.14939999999996 0 1 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.1/rA:25SOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30174.inp" -scrdir="/scratch/" chk=000029346.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 25 4 10 10 5 6 12 7 13 14 8 15 16 9 17 18 9 19 20 21 22 11 23 24 1.8085 1.3413 1.4236 1.372 1.223 1.5281 1.528 1.0984 1.5252 1.0979 1.0966 1.5252 1.095 1.0981 1.5269 1.0957 1.0969 1.5269 1.0971 1.0958 1.0958 1.097 1.508 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 11 4 2 2 2 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 2 2 3 1 1 1 10 10 23 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 25 10 5 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 3 11 11 10 23 24 23 24 24 96.6575 115.87 109.6094 109.6134 108.3832 111.6074 107.9512 109.6065 111.5901 109.6122 109.7596 109.9086 110.121 105.679 111.5904 111.8245 109.5347 108.3628 109.7459 105.5968 111.589 109.6849 109.4241 109.6684 109.4057 106.9555 111.5893 109.4371 109.7058 109.4215 109.6047 106.9699 111.7507 109.6515 109.3614 109.6532 109.3587 106.9441 125.1269 108.5568 126.3162 111.3596 108.5781 108.6702 109.1086 109.1368 109.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 25 25 25 10 10 10 4 4 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 2 3 3 3 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 4 4 4 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 23 24 5 6 12 3 11 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 1 23 24 1 23 24 62.0362 -177.8132 -58.209 178.5874 -58.596 60.9952 -29.998 150.0855 176.0176 54.0273 -61.6207 54.3909 -67.5994 176.7526 -66.1204 171.8892 56.2412 -176.0167 62.4201 -54.2851 -54.3923 -175.9556 67.3393 65.1452 -56.4181 -173.1233 -54.2766 -176.0123 66.9501 67.5427 -54.193 -171.2307 -176.4305 61.8338 -55.2038 54.28 -66.9755 175.9497 177.8273 56.5718 -60.503 -67.3294 171.4151 54.3403 54.2629 176.0641 -66.9676 176.0081 -62.1906 54.7776 -66.9744 54.8269 171.7951 -54.2642 -176.0645 66.9678 67.0003 -54.8 -171.7676 -175.9924 62.2073 -54.7604 179.8358 59.9988 -60.1946 -0.0796 -119.9165 119.8901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 23708 LenC2= 4514 LenP2D= 15387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.75D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00351 0.00584 0.00613 0.00703 0.00798 0.01747 0.01996 0.02019 0.03799 0.03821 0.04042 0.04144 0.04512 0.04803 0.04872 0.04926 0.05526 0.05617 0.05830 0.06052 0.06088 0.07087 0.07533 0.07856 0.07989 0.08119 0.08127 0.08201 0.08367 0.08877 0.10953 0.12013 0.12054 0.13251 0.13730 0.16073 0.16341 0.17535 0.20513 0.21630 0.22716 0.23941 0.25738 0.26549 0.27278 0.28216 0.28520 0.28559 0.29682 0.30062 0.30716 0.33812 0.33859 0.33887 0.33983 0.34002 0.34029 0.34060 0.34123 0.34130 0.34147 0.34201 0.34293 0.34506 0.35202 0.39293 0.46212 0.86192 RFO step: Lambda=-3.50106398D-09. 1 2 3 0.00226314 0.00000438 0.00000000 0.00000392 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.56774 2.62106 2.85464 2.62227 2.37004 2.89782 2.90708 2.09290 2.93042 2.09307 2.08905 2.92932 2.08805 2.09398 2.92560 2.09056 2.09669 2.92470 2.09631 2.09049 2.09148 2.09667 2.87400 2.07619 2.08580 1.65299 2.04324 1.85458 1.91256 1.87112 1.96300 1.94264 1.91659 1.92016 1.89968 1.91796 1.91564 1.93481 1.87476 1.91893 1.91887 1.89692 1.92916 1.91468 1.88470 1.94412 1.91065 1.91004 1.92819 1.90660 1.86238 1.94259 1.90816 1.91150 1.90846 1.92892 1.86240 1.93991 1.92111 1.90645 1.92243 1.90648 1.86585 2.17114 1.92724 2.18450 1.96165 1.86453 1.89953 1.93210 1.90061 1.90439 0.80116 2.92359 -1.30558 2.70162 -1.45647 0.62271 -0.02730 3.08885 3.08725 0.98767 -1.06091 0.99466 -1.10493 3.12968 -1.16451 3.01908 0.97051 -3.05537 1.10006 -0.95941 -0.99671 -3.12446 1.09925 1.17688 -0.95087 -3.01035 -0.96685 -3.10452 1.14322 1.12307 -1.01460 -3.05005 -3.09188 1.05364 -0.98181 0.96950 -1.14066 3.10765 3.09112 0.98096 -1.05392 -1.11565 3.05737 1.02250 0.96312 3.09788 -1.14174 3.09066 -1.05776 0.98581 -1.14896 0.98580 3.02936 -0.96502 -3.09902 1.13981 1.14496 -0.98903 -3.03339 -3.09310 1.05609 -0.98827 2.43282 0.34940 -1.74424 -0.73445 -2.81787 1.37167 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00005 0.00001 -0.00005 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00002 0.00005 -0.00011 0.00003 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00016 0.00015 0.00022 0.00022 0.00015 -0.00014 -0.00021 -0.00025 -0.00318 -0.00307 -0.00316 0.00067 0.00065 0.00069 -0.00044 -0.00072 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00004 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00474 0.00440 0.00493 0.00445 0.00412 0.00464 0.00004 -0.00001 -0.00006 0.00006 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00005 -0.00001 0.00003 0.00004 0.00004 -0.00003 -0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00003 0.00003 0.00002 0.00005 0.00005 0.00004 0.00006 0.00040 0.00040 0.00040 -0.00003 -0.00002 0.00009 0.00008 0.00008 0.00005 0.00003 0.00004 0.00014 0.00013 0.00013 -0.00011 -0.00009 -0.00012 -0.00006 -0.00005 -0.00007 -0.00016 -0.00014 -0.00016 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00007 0.00009 0.00010 0.00007 0.00009 0.00009 0.00008 0.00010 0.00010 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00004 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00014 -0.00008 -0.00017 -0.00013 -0.00007 -0.00016 -0.00012 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00004 -0.00015 0.00001 0.00000 0.00008 0.00003 -0.00005 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00014 0.00013 0.00021 0.00017 0.00013 -0.00011 -0.00020 -0.00020 -0.00313 -0.00303 -0.00311 0.00107 0.00106 0.00109 -0.00047 -0.00074 0.00011 0.00010 0.00011 0.00004 0.00003 0.00004 0.00013 0.00012 0.00013 -0.00011 -0.00008 -0.00012 -0.00008 -0.00005 -0.00009 -0.00018 -0.00015 -0.00019 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00010 0.00013 0.00014 0.00010 0.00013 0.00014 0.00011 0.00014 0.00015 -0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00006 -0.00006 -0.00008 -0.00010 -0.00010 -0.00007 -0.00009 -0.00009 0.00460 0.00432 0.00476 0.00433 0.00405 0.00448 3.56763 2.62110 2.85460 2.62227 2.37003 2.89782 2.90711 2.09290 2.93042 2.09307 2.08906 2.92931 2.08805 2.09398 2.92562 2.09056 2.09669 2.92468 2.09631 2.09049 2.09148 2.09667 2.87406 2.07620 2.08585 1.65284 2.04325 1.85458 1.91264 1.87116 1.96296 1.94260 1.91657 1.92017 1.89969 1.91795 1.91564 1.93481 1.87476 1.91890 1.91890 1.89692 1.92913 1.91468 1.88472 1.94413 1.91064 1.91004 1.92818 1.90660 1.86238 1.94259 1.90814 1.91151 1.90845 1.92894 1.86240 1.93989 1.92113 1.90644 1.92245 1.90648 1.86584 2.17115 1.92709 2.18463 1.96185 1.86470 1.89966 1.93199 1.90041 1.90420 0.79803 2.92056 -1.30869 2.70269 -1.45542 0.62381 -0.02777 3.08811 3.08736 0.98777 -1.06079 0.99469 -1.10490 3.12972 -1.16439 3.01921 0.97064 -3.05547 1.09999 -0.95953 -0.99679 -3.12451 1.09915 1.17670 -0.95102 -3.01054 -0.96685 -3.10451 1.14323 1.12307 -1.01459 -3.05003 -3.09188 1.05364 -0.98180 0.96960 -1.14053 3.10778 3.09122 0.98109 -1.05378 -1.11554 3.05752 1.02264 0.96310 3.09788 -1.14173 3.09063 -1.05777 0.98580 -1.14900 0.98578 3.02936 -0.96506 -3.09908 1.13975 1.14489 -0.98913 -3.03349 -3.09317 1.05600 -0.98836 2.43742 0.35372 -1.73949 -0.73012 -2.81383 1.37616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.011771 0.002263 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.740467e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 25 4 10 10 5 6 12 7 13 14 8 15 16 9 17 18 9 19 20 21 22 11 23 24 1.888 1.387 1.5106 1.3876 1.2542 1.5335 1.5384 1.1075 1.5507 1.1076 1.1055 1.5501 1.1049 1.1081 1.5482 1.1063 1.1095 1.5477 1.1093 1.1062 1.1068 1.1095 1.5209 1.0987 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 11 4 2 2 2 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 2 2 3 1 1 1 10 10 23 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 25 10 5 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 3 11 11 10 23 24 23 24 24 94.7093 117.0689 106.2595 109.5818 107.2075 112.4719 111.305 109.8123 110.0171 108.8439 109.8909 109.758 110.8562 107.4161 109.9463 109.9433 108.6853 110.5325 109.7032 107.9852 111.3899 109.4724 109.437 110.477 109.24 106.7066 111.3022 109.3295 109.5208 109.3464 110.5187 106.7077 111.1489 110.0716 109.2313 110.1474 109.2333 106.9052 124.3974 110.4225 125.1625 112.3941 106.8296 108.8351 110.7014 108.8969 109.1138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 25 25 25 10 10 10 4 4 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 2 3 3 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 11 11 11 4 4 4 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 10 23 24 5 6 12 3 11 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 1 23 24 1 23 45.9032 167.5093 -74.8043 154.7914 -83.4498 35.6787 -1.5643 176.9781 176.8866 56.5891 -60.7854 56.9896 -63.3079 179.3175 -66.7218 172.9807 55.6062 -175.0597 63.0291 -54.9701 -57.1072 -179.0185 62.9823 67.4303 -54.481 -172.4802 -55.3964 -177.8758 65.5017 64.3471 -58.1324 -174.7548 -177.1516 60.369 -56.2535 55.5481 -65.3551 178.055 177.1082 56.2049 -60.3849 -63.9222 175.1746 58.5847 55.1826 177.4954 -65.4168 177.082 -60.6052 56.4825 -65.8308 56.4821 173.5698 -55.2918 -177.5607 65.3065 65.6015 -56.6674 -173.8003 -177.2217 60.5094 -56.6235 139.3903 20.0189 -99.9378 -42.0809 -161.4522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.14939999999996 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.1/rA:25SOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.960682 0.000000 2.974272 2.304139 0.000000 5.063147 1.423619 2.773996 0.000000 6.336920 2.412910 4.248272 1.528144 0.000000 5.134221 2.412844 3.078953 1.527994 2.527784 0.000000 7.559929 3.767565 5.210955 2.525226 1.525215 2.952396 0.000000 6.584425 3.767492 4.311045 2.525095 2.952352 1.525201 2.528005 0.000000 7.606459 4.239785 5.377354 2.949213 2.524152 2.524213 1.526865 1.526948 0.000000 2.744340 1.371955 1.223043 2.369258 3.684539 2.858479 4.889611 4.301466 5.142771 0.000000 1.808548 2.339444 2.440146 3.602051 4.693921 3.911828 6.020248 5.432497 6.209404 1.507958 0.000000 5.327532 2.054149 2.606423 1.098421 2.139259 2.160482 2.792513 2.808762 3.352602 2.640663 4.081898 0.000000 6.370259 2.622305 4.730632 2.160267 1.097858 2.831285 2.161471 3.388706 2.831505 3.937515 4.634107 3.049122 0.000000 6.611136 2.682613 4.541251 2.161235 1.096636 3.474228 2.163252 3.943104 3.473727 3.969747 4.952476 2.442248 1.748895 0.000000 4.530302 2.718785 2.498784 2.185855 3.488901 1.095040 3.943618 2.139546 3.458293 2.603531 3.651970 2.499469 3.838920 4.320335 0.000000 5.090858 2.623057 3.642728 2.159339 2.828064 1.098117 3.384757 2.159582 2.827522 3.124192 3.784880 3.064742 2.690692 3.823831 1.746879 0.000000 8.437574 4.560363 6.210749 3.470341 2.157043 3.937759 1.095740 3.471979 2.158282 5.786422 6.811693 3.791003 2.455268 2.506345 4.973868 4.190405 0.000000 7.837002 4.125747 5.217921 2.819924 2.154601 3.377903 1.096929 2.823405 2.155815 5.117080 6.408590 2.641414 3.061287 2.460723 4.193397 4.069302 1.762085 0.000000 6.841612 4.126097 4.260670 2.820282 3.378414 2.154854 2.823930 1.097062 2.156188 4.523509 5.826154 2.660081 4.072998 4.191722 2.441738 3.060451 3.821501 2.677882 0.000000 6.911491 4.560564 4.901889 3.470424 3.937485 2.157369 3.471517 1.095837 2.157615 4.930290 5.913771 3.811803 4.194393 4.973809 2.470781 2.454132 4.292824 3.820810 1.762434 0.000000 8.594383 5.280291 6.253150 3.934912 3.468625 3.468688 2.158117 2.158211 1.095807 6.137364 7.257875 4.155571 3.828611 4.297442 4.277075 3.824898 2.502522 2.451981 2.452224 2.501832 0.000000 7.702692 4.444348 5.820308 3.374562 2.818684 2.818716 2.155300 2.155339 1.097000 5.397732 6.243787 4.042110 2.684805 3.818474 3.801666 2.680196 2.451250 3.057168 3.057440 2.450239 1.762066 0.000000 2.393065 2.591724 3.124730 4.001723 4.857898 4.621863 6.304600 6.124535 6.714252 2.132910 1.093508 4.462391 4.744684 4.898099 4.530192 4.488729 6.989463 6.694117 6.515005 6.712446 7.783509 6.730432 0.000000 2.394390 2.593726 3.125007 3.706525 4.662712 3.722789 5.932114 5.225643 5.941569 2.133342 1.093603 4.417543 4.389449 5.091072 3.565068 3.299613 6.667274 6.481886 5.802522 5.573939 7.003006 5.798807 1.791317 0.000000 1.341259 4.121089 2.850624 4.928862 6.309738 4.618632 7.343439 5.953414 7.137683 2.882538 2.373242 5.198919 6.375798 6.778353 3.832442 4.581998 8.286906 7.621616 6.206025 6.106702 8.057325 7.239751 3.310026 2.597906 0.000000 2.6484914 0.3997935 0.3764257 -9.93982 -9.89544 -9.89464 -9.89460 -9.89399 -9.89056 -7.68091 -5.70430 -5.69910 -5.68868 -1.03538 -0.95772 -0.77116 -0.74922 -0.69123 -0.68483 -0.63026 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74100 1.22744 0.97627 1.00999 1.07141 0.86238 1.79607 1.78992 1.81225 0.21165 0.21177 0.20917 0.66761 0.60093 0.87364 0.55852 0.34568 0.98523 1.13227 0.85936 0.94152 0.89596 0.99355 1.18781 1.28522 0.13033 0.38496 0.43654 1.13250 0.85916 0.97680 0.84350 1.28212 1.05344 1.05819 0.41422 0.31202 0.26247 1.17436 0.81408 0.74602 0.51496 0.74023 0.88659 0.95279 -0.04470 0.03316 0.13552 1.17423 0.81418 0.72403 0.62172 0.86487 0.89842 0.92587 0.07299 0.15678 0.20958 1.17422 0.81419 0.72343 0.61937 0.90294 0.88256 0.91011 0.13837 0.12369 0.17677 1.17425 0.81426 0.72434 0.60618 0.88042 0.88611 0.91448 0.12353 0.09249 0.19063 1.17424 0.81424 0.72346 0.61644 0.85654 0.90283 0.92157 0.05483 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AuxInfo=1/0/N:9,7,8,5,6,11,4,10,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.1/rA:25SOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.950542 0.000000 3.196470 2.337701 0.000000 5.209355 1.510612 2.801011 0.000000 6.175558 2.435285 4.208707 1.533459 0.000000 6.040521 2.491226 3.333487 1.538362 2.553709 0.000000 7.545253 3.825178 5.206461 2.526686 1.550710 2.986891 0.000000 7.433585 3.860558 4.526474 2.529125 2.988076 1.550131 2.553644 0.000000 8.163274 4.322919 5.523236 2.960719 2.559819 2.557608 1.548163 1.547683 0.000000 2.839938 1.387646 1.254169 2.472915 3.687517 3.206575 4.956071 4.608237 5.376686 0.000000 1.887969 2.389851 2.466353 3.802601 4.781802 4.474821 6.200438 5.965993 6.656256 1.520858 0.000000 5.115732 2.120946 2.455913 1.107515 2.193673 2.179012 2.843195 2.830117 3.404413 2.573289 4.043357 0.000000 6.424964 2.623565 4.748343 2.162283 1.107607 2.815564 2.189233 3.391571 2.839453 4.003399 4.852621 3.093716 0.000000 5.929895 2.674471 4.378751 2.174190 1.105479 3.506370 2.201688 3.989758 3.523422 3.808910 4.770222 2.505736 1.783773 0.000000 5.690183 2.761772 2.821828 2.178771 3.505277 1.104948 3.986555 2.196660 3.518505 2.980755 4.236803 2.480725 3.815997 4.334602 0.000000 6.294560 2.677812 3.973488 2.164864 2.811813 1.108085 3.384915 2.188373 2.832848 3.555136 4.544709 3.082746 2.619536 3.812367 1.790214 0.000000 8.304975 4.614064 6.191916 3.484591 2.184558 3.987937 1.106277 3.516173 2.195214 5.832413 6.965489 3.848817 2.507683 2.537693 5.031787 4.205074 0.000000 7.591286 4.182383 5.131415 2.810274 2.186510 3.406877 1.109520 2.838015 2.181721 5.105669 6.454945 2.676192 3.101212 2.512629 4.227567 4.074424 1.777804 0.000000 7.470437 4.212071 4.400606 2.808627 3.404421 2.184459 2.837461 1.109318 2.182530 4.747968 6.214945 2.657337 4.076888 4.227791 2.504776 3.099770 3.849294 2.671460 0.000000 8.131661 4.665148 5.199443 3.488268 3.990535 2.184647 3.516625 1.106240 2.195295 5.323586 6.607403 3.832190 4.214765 5.035773 2.532843 2.510188 4.362885 3.848892 1.777625 0.000000 9.158041 5.380675 6.408614 3.961005 3.518870 3.517684 2.190393 2.190942 1.106762 6.378863 7.707656 4.226003 3.850737 4.365552 4.361146 3.845375 2.540943 2.497201 2.500665 2.541647 0.000000 8.439121 4.504748 6.005621 3.382272 2.840790 2.837470 2.181601 2.181206 1.109510 5.670283 6.789087 4.089070 2.671133 3.852972 3.848172 2.662266 2.503074 3.093659 3.094276 2.504177 1.780475 0.000000 2.443893 2.442218 3.321201 3.948153 4.599149 4.763497 6.114685 6.238719 6.693941 2.168277 1.098673 4.360989 4.500521 4.475519 4.761043 4.674763 6.737063 6.482852 6.601016 6.929815 7.774667 6.713926 0.000000 2.475529 2.971851 2.912266 4.309193 5.384696 4.627932 6.750473 6.163138 6.981877 2.149097 1.103760 4.656030 5.333730 5.550955 4.239917 4.549473 7.551667 7.084849 6.496327 6.639695 8.038178 7.019086 1.794306 0.000000 1.387006 4.144884 2.587187 5.144320 6.344611 5.794089 7.550268 7.092015 8.026007 2.801025 2.432733 4.856547 6.742505 6.228853 5.240192 6.215975 8.431766 7.471948 6.981697 7.722360 8.950979 8.420437 3.352217 2.793947 0.000000 2.7951913 0.3608978 0.3416020 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 23708 LenC2= 4468 LenP2D= 15135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.95D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -860.793589086655 -860.783883347525 0.009705739130 -860.968577748035 -0.184694400511 -860.882362182302 0.086215565733 -861.055344148631 -0.172981966329 -861.067142163124 -0.011798014494 -861.067384124368 -0.000241961244 -861.067413989499 -0.000029865131 -861.067415199618 -0.000001210119 -861.067729413259 -0.000314213641 -861.067729732920 -0.000000319661 -861.067729701125 0.000000031795 -861.067729747985 -0.000000046860 -861.067729752337 -0.000000004352 -861.067729752766 -0.000000000429 -861.067729752804 -0.000000000038 -861.067729752809 -0.000000000005 -861.067729753 17 8.585359539987e+02 -3.477144786250e+03 1.032296922054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32267247e+00 -2.16690492e-02 -7.78552785e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039251983 -0.007701218 0.003907159 -0.014231665 -0.020056614 -0.020819326 0.002253499 0.024650344 0.027507397 0.034014855 0.009702241 0.015142967 -0.007343217 -0.008370703 -0.003323987 -0.000805761 0.007419127 -0.003107135 0.002459894 0.000748084 0.000988028 0.003445815 0.001632920 -0.000627915 0.004610643 0.001971075 -0.000071909 -0.010057726 -0.020396366 -0.016141999 0.007073122 -0.000802660 -0.000451633 0.000891599 0.003977426 0.007755725 -0.001374576 0.000840410 -0.007402317 -0.002039197 -0.005297277 0.004081303 -0.005872167 0.001612990 0.004793587 0.001024897 -0.004287301 -0.007691713 0.004436362 -0.005253032 -0.001012111 0.001625475 0.000697252 0.007880708 0.000545875 0.001950537 0.007455067 -0.000054230 0.006732718 -0.002192521 0.006903391 0.002739797 0.000764022 0.000056456 -0.000863933 -0.007915108 -0.001983064 -0.004468380 -0.003347947 0.005102844 -0.004949617 -0.005578942 0.008568859 0.017772179 -0.000591399 0.039251983 0.010165711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -861.088411315149 -861.088432225826 -0.000020910677 -861.088431502199 0.000000723627 -861.088432510578 -0.000001008379 -861.088432573579 -0.000000063001 -861.088432586434 -0.000000012855 -861.088432587084 -0.000000000650 -861.088432587135 -0.000000000051 -861.088432587135 0.000000000000 -861.088432587 9 8.577107314171e+02 -3.437007141209e+03 1.012817865253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.082221 -18.810831 -18.767199 -10.037657 -9.961453 -9.944895 -9.901209 -9.901099 -9.900363 -9.900116 -9.897515 -7.684088 -5.707564 -5.702899 -5.692158 -1.012434 -0.936132 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74104 1.22738 0.97696 1.00986 1.07478 0.87857 1.79843 1.79797 1.79968 0.21170 0.21084 0.21111 0.69065 0.69755 0.71239 0.67907 0.63713 0.65951 1.13243 0.85923 0.95228 0.90928 0.98197 1.21241 1.21404 0.16589 0.42365 0.42344 1.13254 0.85916 0.97572 0.85850 1.30162 1.03386 1.03965 0.44644 0.30526 0.29469 1.17451 0.81401 0.74782 0.55849 0.71329 0.89862 0.91407 -0.02156 0.02991 0.13356 1.17427 0.81421 0.72380 0.63445 0.86321 0.88390 0.92200 0.07770 0.14953 0.20149 1.17428 0.81422 0.72457 0.62673 0.88549 0.88345 0.89980 0.11653 0.14139 0.16495 1.17430 0.81428 0.72275 0.62629 0.86532 0.88856 0.89947 0.11234 0.11908 0.17390 1.17430 0.81427 0.72254 0.63215 0.84970 0.89165 0.91257 0.06910 0.13986 0.19338 1.17430 0.81429 0.72297 0.62791 0.89281 0.85626 0.90458 0.14378 0.06705 0.18457 1.17466 0.81404 0.81062 0.20129 0.84740 0.78199 0.80266 0.01615 0.09043 0.11579 1.17427 0.81421 0.71205 0.85351 0.82077 0.96054 0.88808 0.12974 0.27431 0.17885 0.51233 0.25177 0.51139 0.28118 0.51327 0.26939 0.51321 0.25238 0.51113 0.28630 0.51467 0.27682 0.51299 0.28808 0.51274 0.28572 0.51437 0.27762 0.51467 0.27990 0.51294 0.29512 0.50524 0.20025 0.50366 0.21321 0.48825 0.38037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O C C C C C C C C H H H H H H H H H H H H H H -0.014619 -0.274628 -0.247435 0.037283 -0.444569 -0.431426 -0.396282 -0.399506 -0.388509 0.344991 -0.806327 0.235904 0.207431 0.217338 0.234403 0.202569 0.208517 0.198935 0.201534 0.208003 0.205426 0.191942 0.294513 0.283132 0.131379 0.00000 1.22047868e+00 1.02038912e-01 -5.17408807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1021 0.2594 -1.3151 3.3794 -79.6011 -75.8458 -73.7585 -2.8812 3.3390 -1.0818 -3.1993 0.5560 2.6433 -2.8812 3.3390 -1.0818 138.7254 6.8681 11.7673 36.2781 24.1950 3.6758 26.4788 2.5245 0.0131 -1.7935 -3969.8496 -470.2214 -222.9768 -284.3066 -28.2461 -159.7927 6.4744 21.4985 8.0530 -708.0341 -630.6687 -117.6672 19.3150 17.3977 -53.7084 0 -861.0884326 5.432E-9 9.139E-6 -2.3785775,0.413357,1.9652206,-2.1421097,2.4824968,-0.8043261 C01 [X(C8H14O2S1)] 1.2204787 0.1020389 -0.5174088 @ -0.000016328 -0.000027414 0.000012346 0.000020628 -0.000009736 0.000009470 -0.000004069 0.000000372 0.000014809 -0.000022439 -0.000007970 -0.000006090 0.000008794 0.000006211 -0.000005047 -0.000003795 0.000005144 -0.000001455 0.000001138 0.000008424 -0.000001552 -0.000004654 0.000007412 -0.000006121 0.000000010 0.000015111 -0.000002936 -0.000009190 -0.000009377 -0.000007319 0.000023193 -0.000009781 -0.000008521 0.000007433 -0.000002509 0.000001370 0.000005395 0.000003216 -0.000001815 0.000007631 0.000000365 -0.000000849 -0.000007524 0.000000643 0.000000069 -0.000005033 0.000002036 -0.000000301 0.000006524 0.000011230 -0.000005530 0.000005314 0.000008067 -0.000003101 -0.000006015 0.000005158 -0.000001109 -0.000009528 0.000009175 -0.000000698 -0.000001194 0.000014033 -0.000006696 -0.000002264 0.000011263 -0.000005675 0.000004296 -0.000014238 0.000008795 -0.000005357 -0.000013290 0.000008036 0.000007034 -0.000013547 0.000009917 160.14939999999996 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.1/rA:25SOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000029346 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.14939999999996 0 1 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.1/rA:25SOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4555.inp" -scrdir="/scratch/" chk=000029346-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000064 0.138833 0.033971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.238197e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.3900897514 146 332 146 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.14939999999996 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.1/rA:25SOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.950542 0.000000 3.196471 2.337701 0.000000 5.209355 1.510612 2.801011 0.000000 6.175558 2.435285 4.208708 1.533460 0.000000 6.040521 2.491226 3.333487 1.538362 2.553710 0.000000 7.545253 3.825178 5.206461 2.526686 1.550709 2.986892 0.000000 7.433585 3.860558 4.526474 2.529125 2.988077 1.550131 2.553644 0.000000 8.163274 4.322919 5.523236 2.960718 2.559819 2.557609 1.548162 1.547683 0.000000 2.839939 1.387645 1.254170 2.472914 3.687516 3.206574 4.956071 4.608237 5.376686 0.000000 1.887969 2.389851 2.466353 3.802601 4.781802 4.474821 6.200438 5.965993 6.656256 1.520858 0.000000 5.115732 2.120946 2.455913 1.107515 2.193673 2.179011 2.843195 2.830116 3.404413 2.573289 4.043357 0.000000 6.424964 2.623566 4.748343 2.162283 1.107606 2.815564 2.189232 3.391570 2.839452 4.003399 4.852621 3.093716 0.000000 5.929896 2.674471 4.378752 2.174191 1.105479 3.506371 2.201688 3.989758 3.523422 3.808909 4.770222 2.505736 1.783773 0.000000 5.690184 2.761772 2.821829 2.178771 3.505278 1.104948 3.986555 2.196659 3.518505 2.980756 4.236804 2.480725 3.815997 4.334602 0.000000 6.294560 2.677813 3.973488 2.164864 2.811814 1.108085 3.384915 2.188374 2.832848 3.555136 4.544709 3.082746 2.619536 3.812367 1.790214 0.000000 8.304976 4.614065 6.191917 3.484592 2.184558 3.987938 1.106276 3.516172 2.195213 5.832412 6.965489 3.848817 2.507684 2.537694 5.031787 4.205075 0.000000 7.591286 4.182384 5.131415 2.810274 2.186510 3.406877 1.109520 2.838014 2.181721 5.105668 6.454945 2.676193 3.101211 2.512629 4.227567 4.074424 1.777803 0.000000 7.470438 4.212071 4.400606 2.808627 3.404421 2.184459 2.837461 1.109318 2.182530 4.747968 6.214946 2.657336 4.076887 4.227791 2.504776 3.099771 3.849293 2.671459 0.000000 8.131661 4.665148 5.199443 3.488268 3.990535 2.184647 3.516625 1.106240 2.195295 5.323586 6.607403 3.832190 4.214765 5.035773 2.532842 2.510188 4.362885 3.848892 1.777625 0.000000 9.158041 5.380675 6.408614 3.961004 3.518870 3.517684 2.190393 2.190942 1.106762 6.378862 7.707656 4.226003 3.850736 4.365552 4.361146 3.845375 2.540942 2.497200 2.500664 2.541647 0.000000 8.439122 4.504748 6.005621 3.382272 2.840790 2.837471 2.181601 2.181206 1.109510 5.670282 6.789088 4.089070 2.671133 3.852972 3.848172 2.662266 2.503074 3.093658 3.094276 2.504177 1.780475 0.000000 2.443894 2.442218 3.321202 3.948153 4.599149 4.763497 6.114685 6.238719 6.693941 2.168277 1.098672 4.360989 4.500521 4.475519 4.761043 4.674763 6.737063 6.482852 6.601016 6.929815 7.774667 6.713926 0.000000 2.475529 2.971850 2.912266 4.309193 5.384696 4.627931 6.750473 6.163137 6.981877 2.149097 1.103760 4.656030 5.333729 5.550954 4.239917 4.549473 7.551667 7.084848 6.496327 6.639695 8.038178 7.019086 1.794306 0.000000 1.387006 4.144883 2.587187 5.144320 6.344611 5.794089 7.550268 7.092015 8.026007 2.801025 2.432733 4.856547 6.742505 6.228853 5.240193 6.215975 8.431767 7.471948 6.981697 7.722360 8.950979 8.420438 3.352217 2.793947 0.000000 C8H14O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.14939999999996 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,3,2,1/E:(2,3)(4,5)/CRV:8.3,9.1/rA:25SOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.7951910 0.3608978 0.3416020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 23708 LenC2= 4468 LenP2D= 15135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.95D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -860.827243640255 -860.773949220047 0.053294420208 -860.957328954624 -0.183379734576 -860.946845456975 0.010483497648 -861.063860949887 -0.117015492912 -861.087592290915 -0.023731341028 -861.088127136478 -0.000534845562 -861.088222643092 -0.000095506614 -861.088229856561 -0.000007213469 -861.088423370142 -0.000193513581 -861.088423605738 -0.000000235595 -861.088423607590 -0.000000001853 -861.088423743216 -0.000000135625 -861.088423788060 -0.000000044844 -861.088423789136 -0.000000001075 -861.088423789209 -0.000000000073 -861.088423789232 -0.000000000024 -861.088423789 17 8.577106693336e+02 -3.437007047746e+03 1.012817864872e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.97D-15 1.28D-09 XBig12= 1.25D+02 3.28D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.97D-15 1.28D-09 XBig12= 4.73D+01 2.17D+00. 75 vectors produced by pass 2 Test12= 5.97D-15 1.28D-09 XBig12= 1.17D-01 5.75D-02. 75 vectors produced by pass 3 Test12= 5.97D-15 1.28D-09 XBig12= 6.53D-05 7.80D-04. 40 vectors produced by pass 4 Test12= 5.97D-15 1.28D-09 XBig12= 2.92D-09 5.41D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.28D-09 XBig12= 1.81D-13 5.54D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 343 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.414 0.283 92.643 -5.043 -5.397 86.259 187.028 2.833 160.544 -16.315 -27.551 161.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT851.400S Wed May 3 07:21:29 2017 -88.08222 -18.81083 -18.76720 -10.03765 -9.96145 -9.94490 -9.90121 -9.90110 -9.90036 -9.90012 -9.89751 -7.68409 -5.70756 -5.70290 -5.69216 -1.01243 -0.93613 -0.76458 -0.73154 -0.68306 -0.67845 -0.62396 -0.56445 -0.55665 -0.50671 -0.50473 -0.45648 -0.43620 -0.43074 -0.40947 -0.40102 -0.39609 -0.37774 -0.36180 -0.35290 -0.34944 -0.34214 -0.32889 -0.30869 -0.30330 -0.29455 -0.28531 -0.28155 -0.27824 -0.25502 -0.23652 -0.20369 -0.05977 0.00288 0.02539 0.05666 0.09177 0.09915 0.10515 0.10603 0.11461 0.11846 0.12455 0.13330 0.14755 0.16054 0.16634 0.17316 0.18009 0.18421 0.19305 0.19861 0.20465 0.20621 0.21676 0.22007 0.23739 0.25637 0.26942 0.28528 0.28604 0.29646 0.29882 0.30334 0.32131 0.34706 0.35402 0.36157 0.36889 0.39089 0.40225 0.41410 0.43790 0.45937 0.46630 0.47525 0.48628 0.49710 0.50717 0.50986 0.52485 0.56875 0.58961 0.62172 0.66778 0.68335 0.68785 0.72244 0.75194 0.80126 0.82952 0.85186 0.87402 0.89426 0.92859 0.92909 0.95242 0.96393 0.97107 1.02012 1.02380 1.06802 1.10192 1.10500 1.12351 1.13270 1.16316 1.17329 1.19746 1.21280 1.24127 1.30950 1.38320 1.43114 1.65033 1.75739 5.11221 5.14090 5.15090 7.30543 22.36674 22.45254 22.56599 22.58324 22.59583 22.64613 22.65947 22.67529 41.51606 41.53020 191.52750 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O C C C C C C C C H H H H H H H H H H H H H H -0.014616 -0.274685 -0.247480 0.037375 -0.444533 -0.431593 -0.396551 -0.399537 -0.388286 0.345138 -0.806364 0.235875 0.207455 0.217365 0.234393 0.202605 0.208534 0.198970 0.201577 0.208026 0.205398 0.191899 0.294516 0.283135 0.131383 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O C C C C C C C C 0.116767 -0.274685 -0.247480 0.273250 -0.019713 0.005405 0.010953 0.010067 0.009011 0.345138 -0.228713 0.00000 -1.23232500e+00 -9.35699588e-03 4.98886624e-01 1.39413884e+02 2.83260315e-01 9.26427772e+01 -5.04298642e+00 -5.39668236e+00 8.62586058e+01 -10.6042 0.0014 0.0022 0.0028 3.0584 11.8113 16.8193 49.6982 69.1835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 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 10.8522 49.6104 68.9842 99.9968 153.7389 210.8815 220.7064 232.6076 260.8975 328.2430 335.7032 430.7891 439.3711 458.3050 535.3128 552.0702 663.5750 702.5204 787.6684 792.6007 813.2989 831.7142 864.2866 884.0757 896.2758 923.3256 939.2598 974.1106 997.6204 1044.6101 1054.2335 1084.0668 1109.3753 1117.8093 1152.5226 1192.2263 1201.4170 1240.5248 1254.7632 1260.0385 1280.1327 1303.5534 1309.0489 1332.4002 1338.0779 1340.7167 1350.5780 1362.5926 1431.6182 1463.7325 1465.2239 1466.0063 1473.8141 1482.2764 1628.5849 2425.4052 2972.3411 2973.6032 2976.1282 2987.7090 2991.2068 3014.7555 3035.3252 3036.8708 3038.5697 3047.0182 3057.6617 3065.8909 3134.6817 6.4532 4.7255 4.3111 3.3615 2.6247 1.4315 1.7323 4.5028 3.4850 2.2536 3.1701 3.0615 3.1898 2.1283 2.3352 3.5487 4.4532 2.8881 1.5695 2.0331 1.6469 3.0470 2.6971 1.8657 1.6043 1.7887 4.2910 1.6038 2.7050 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