Gaussian 09 GINC-KIMIK2025 CBGUSER 000239565 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 151.5267 0 1 AuxInfo=1/0/N:8,9,10,7,5,6,4,1,3,2/E:(1,2)/rA:23ClOOCCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s3s6;s5;s5;s1s6;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18657.inp" -scrdir="/scratch/" chk=000239565.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000239565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 4 6 4 7 5 11 8 9 12 7 10 13 14 15 16 17 18 19 20 21 22 23 1.7854 1.4493 1.4478 1.4378 1.4457 1.5432 1.104 1.5289 1.5288 1.1179 1.5409 1.5276 1.1103 1.103 1.1014 1.0954 1.0953 1.0992 1.0955 1.0952 1.0992 1.1074 1.1074 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 4 4 2 2 2 3 3 5 4 4 4 8 8 9 2 2 2 7 7 10 3 3 3 6 6 14 5 5 5 16 16 17 5 5 5 19 19 20 1 1 1 6 6 22 2 3 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 10 10 10 6 7 3 5 11 5 11 11 8 9 12 9 12 12 7 10 13 10 13 13 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 6 22 23 22 23 23 110.1206 108.8976 105.8386 109.101 107.6361 111.5662 106.4828 115.6978 109.3385 109.1838 108.2772 111.9939 108.9159 109.0576 104.8753 105.7406 105.8231 113.7987 113.6401 112.018 104.354 104.6883 108.4106 114.9741 113.2759 110.3852 112.1796 111.1796 110.7966 107.3183 107.4532 107.7021 112.1531 111.1838 110.8651 107.3125 107.3583 107.7542 108.228 108.8295 108.798 111.2176 111.9681 107.7336 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 6 6 6 4 4 4 7 7 7 4 4 4 2 2 2 3 3 3 11 11 11 4 4 4 9 9 9 12 12 12 4 4 4 8 8 8 12 12 12 2 2 2 10 10 10 13 13 13 2 2 2 7 7 7 13 13 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 4 4 6 6 6 4 4 4 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 3 5 11 7 10 13 2 5 11 6 14 15 8 9 12 8 9 12 8 9 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 14 15 3 14 15 3 14 15 1 22 23 1 22 23 1 22 23 -12.8235 107.348 -126.3804 -1.9368 118.637 -122.3686 23.5684 -94.9789 137.9219 -24.4206 -145.593 96.5819 61.5209 -175.636 -57.0163 178.1009 -59.056 59.5637 -59.9766 62.8665 -178.5138 65.5151 -174.3053 -54.571 -55.6383 64.5414 -175.7244 -176.3462 -56.1665 63.5677 -66.2087 173.6342 53.7861 55.034 -65.1231 175.0287 175.6597 55.5026 -64.3456 15.7833 129.8571 -101.9247 -99.299 14.7749 142.993 130.8855 -115.0407 13.1775 175.9008 56.4045 -64.1878 -69.5289 170.9747 50.3824 61.0942 -58.4022 -178.9945 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-06 134 138 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3853 LenP2D= 13274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.96D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00371 0.00384 0.00394 0.00420 0.00641 0.03493 0.03717 0.04593 0.04812 0.04879 0.05045 0.05112 0.05498 0.05536 0.05561 0.05628 0.05663 0.05814 0.06352 0.07214 0.08048 0.09791 0.10495 0.11163 0.14429 0.15665 0.15990 0.16000 0.16001 0.16014 0.16023 0.16113 0.16178 0.16534 0.16694 0.17637 0.18798 0.21746 0.22318 0.24281 0.26630 0.28484 0.29446 0.29857 0.30025 0.31471 0.31878 0.32652 0.32883 0.32907 0.33367 0.33534 0.33687 0.33857 0.33984 0.34189 0.34226 0.34241 0.35078 0.36581 0.39048 0.39825 RFO step: Lambda=-1.03862368D-07. 1 2 0.00045471 0.00000020 0.00000370 0.00000369 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.58221 2.82323 2.81396 2.77773 2.79706 2.91038 2.09074 2.92164 2.92206 2.09631 2.91513 2.89413 2.08421 2.07872 2.09146 2.09259 2.08831 2.08453 2.09260 2.08808 2.08572 2.07574 2.07891 1.88512 1.84408 1.84839 1.92313 1.89924 1.97983 1.85969 1.94890 1.92356 1.91595 1.87390 1.94901 1.89641 1.90324 1.80789 1.86769 1.88026 1.99301 1.97128 1.93289 1.79452 1.87374 1.94023 1.98296 1.94162 1.92595 1.93410 1.92517 1.93947 1.87856 1.88814 1.89672 1.93442 1.92648 1.94108 1.87858 1.88620 1.89524 1.91154 1.84748 1.85491 1.94428 1.95540 1.94460 -0.11681 2.03084 -2.11013 -0.28197 1.82960 -2.37445 0.49058 -1.62076 2.51097 -0.65942 -2.75561 1.41961 1.00387 -3.12552 -1.05883 3.07260 -1.05679 1.00990 -1.10891 1.04488 3.11157 1.09793 -3.10671 -1.00197 -1.03649 1.04206 -3.13639 -3.13644 -1.05789 1.04685 -1.11762 3.08595 0.98112 1.02116 -1.05846 3.11991 3.11711 1.03749 -1.06733 0.57175 2.59080 -1.50631 -1.45298 0.56607 2.75214 2.60096 -1.66317 0.52290 3.00342 0.96559 -1.22605 -1.29012 2.95524 0.76359 0.95862 -1.07920 3.01233 0.00010 -0.00009 -0.00008 0.00010 -0.00006 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00049 -0.00010 -0.00027 0.00038 -0.00006 -0.00017 -0.00006 0.00003 0.00011 -0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 -0.00002 0.00012 -0.00006 -0.00008 0.00019 -0.00010 -0.00013 -0.00002 0.00014 0.00002 -0.00008 0.00011 -0.00006 0.00003 -0.00002 0.00004 -0.00018 0.00033 0.00003 -0.00019 -0.00001 0.00009 0.00011 -0.00006 -0.00005 -0.00010 0.00002 -0.00001 -0.00009 0.00002 0.00002 -0.00002 0.00007 -0.00005 -0.00007 -0.00003 0.00002 0.00007 0.00006 -0.00006 -0.00011 -0.00025 0.00006 0.00017 0.00015 -0.00003 -0.00014 0.00008 0.00018 0.00015 0.00022 -0.00014 -0.00024 -0.00031 0.00026 0.00022 0.00016 -0.00019 -0.00031 -0.00031 -0.00026 -0.00037 -0.00037 -0.00028 -0.00039 -0.00040 -0.00048 -0.00051 -0.00047 -0.00035 -0.00038 -0.00034 -0.00031 -0.00034 -0.00030 0.00011 0.00016 0.00015 0.00004 0.00009 0.00008 0.00003 0.00008 0.00007 -0.00021 -0.00004 -0.00014 -0.00004 0.00013 0.00003 0.00012 0.00028 0.00018 -0.00001 0.00012 -0.00025 -0.00005 0.00008 -0.00030 -0.00029 -0.00016 -0.00054 0.00010 -0.00023 -0.00017 0.00016 -0.00013 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00004 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00009 0.00002 0.00009 0.00013 0.00003 -0.00003 -0.00024 0.00001 0.00009 0.00001 -0.00007 0.00004 -0.00005 -0.00003 0.00000 0.00018 -0.00025 -0.00003 0.00018 -0.00009 0.00012 -0.00010 -0.00007 0.00016 -0.00007 -0.00004 0.00010 0.00012 -0.00003 -0.00001 -0.00012 -0.00007 0.00006 0.00008 -0.00004 0.00001 -0.00006 -0.00006 -0.00003 -0.00004 0.00007 0.00006 -0.00001 -0.00005 0.00042 0.00051 0.00063 -0.00011 -0.00006 -0.00021 -0.00055 -0.00076 -0.00058 0.00049 0.00029 0.00044 -0.00007 0.00006 -0.00002 0.00012 0.00024 0.00017 -0.00021 -0.00009 -0.00016 -0.00005 0.00008 0.00005 -0.00015 -0.00002 -0.00005 -0.00010 0.00003 0.00000 -0.00001 -0.00011 -0.00006 0.00015 0.00004 0.00009 0.00009 -0.00001 0.00003 -0.00019 -0.00015 -0.00014 -0.00039 -0.00036 -0.00034 -0.00039 -0.00036 -0.00035 -0.00008 -0.00005 -0.00002 0.00002 0.00005 0.00008 0.00016 0.00019 0.00022 0.00059 -0.00033 -0.00044 0.00054 -0.00019 -0.00017 -0.00008 0.00002 0.00009 -0.00004 0.00004 -0.00007 0.00002 -0.00001 0.00001 -0.00006 -0.00004 -0.00001 -0.00007 -0.00004 -0.00002 0.00001 -0.00001 0.00024 -0.00003 0.00002 0.00031 -0.00007 -0.00017 -0.00026 0.00015 0.00012 -0.00007 0.00004 -0.00002 -0.00002 -0.00005 0.00006 0.00000 0.00008 0.00000 -0.00001 -0.00010 0.00022 0.00001 -0.00013 0.00011 -0.00018 -0.00002 0.00010 0.00003 -0.00001 0.00002 -0.00013 0.00000 0.00001 0.00001 -0.00006 0.00003 0.00001 0.00000 -0.00009 -0.00015 -0.00019 0.00012 0.00016 0.00010 0.00039 0.00037 0.00071 0.00007 0.00009 0.00001 -0.00069 -0.00099 -0.00088 0.00074 0.00050 0.00060 -0.00026 -0.00025 -0.00033 -0.00013 -0.00013 -0.00020 -0.00049 -0.00048 -0.00056 -0.00052 -0.00043 -0.00041 -0.00050 -0.00040 -0.00039 -0.00041 -0.00032 -0.00030 0.00010 0.00005 0.00008 0.00019 0.00014 0.00017 0.00012 0.00007 0.00010 -0.00039 -0.00020 -0.00028 -0.00042 -0.00023 -0.00031 -0.00027 -0.00008 -0.00016 -0.00009 0.00007 -0.00028 -0.00003 0.00013 -0.00022 -0.00013 0.00003 -0.00032 3.58280 2.82290 2.81352 2.77827 2.79687 2.91020 2.09066 2.92166 2.92215 2.09628 2.91517 2.89406 2.08423 2.07871 2.09147 2.09253 2.08827 2.08452 2.09254 2.08804 2.08569 2.07575 2.07890 1.88535 1.84405 1.84841 1.92344 1.89917 1.97966 1.85943 1.94904 1.92368 1.91587 1.87395 1.94900 1.89639 1.90319 1.80794 1.86769 1.88034 1.99301 1.97126 1.93279 1.79474 1.87375 1.94010 1.98307 1.94144 1.92593 1.93419 1.92520 1.93946 1.87858 1.88801 1.89672 1.93443 1.92649 1.94102 1.87861 1.88622 1.89524 1.91145 1.84733 1.85473 1.94441 1.95557 1.94470 -0.11643 2.03121 -2.10942 -0.28190 1.82969 -2.37443 0.48989 -1.62176 2.51009 -0.65868 -2.75511 1.42021 1.00361 -3.12577 -1.05916 3.07247 -1.05691 1.00970 -1.10940 1.04440 3.11101 1.09740 -3.10713 -1.00238 -1.03699 1.04166 -3.13677 -3.13686 -1.05821 1.04654 -1.11752 3.08600 0.98121 1.02135 -1.05832 3.12007 3.11723 1.03756 -1.06723 0.57135 2.59060 -1.50660 -1.45341 0.56584 2.75183 2.60069 -1.66325 0.52274 3.00333 0.96566 -1.22633 -1.29015 2.95537 0.76338 0.95849 -1.07918 3.01201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000020 0.001759 0.000455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.296768e-07 Optimization completed. -- 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 4 6 4 7 5 11 8 9 12 7 10 13 14 15 16 17 18 19 20 21 22 23 1.8956 1.494 1.4891 1.4699 1.4801 1.5401 1.1064 1.5461 1.5463 1.1093 1.5426 1.5315 1.1029 1.1 1.1068 1.1074 1.1051 1.1031 1.1074 1.105 1.1037 1.0984 1.1001 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 4 4 2 2 2 3 3 5 4 4 4 8 8 9 2 2 2 7 7 10 3 3 3 6 6 14 5 5 5 16 16 17 5 5 5 19 19 20 1 1 1 6 6 22 2 3 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 10 10 10 6 7 3 5 11 5 11 11 8 9 12 9 12 12 7 10 13 10 13 13 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 6 22 23 22 23 23 108.0092 105.6578 105.9051 110.187 108.8184 113.4359 106.5522 111.6635 110.2121 109.7757 107.3667 111.6702 108.6564 109.0475 103.5844 107.011 107.7309 114.1913 112.9458 110.7463 102.8184 107.3571 111.1668 113.6154 111.2468 110.3486 110.8157 110.3043 111.1232 107.6335 108.1825 108.674 110.8339 110.3793 111.216 107.6347 108.0715 108.5894 109.5229 105.8526 106.2788 111.3992 112.0364 111.4174 -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 6 6 6 4 4 4 7 7 7 4 4 4 2 2 2 3 3 3 11 11 11 4 4 4 9 9 9 12 12 12 4 4 4 8 8 8 12 12 12 2 2 2 10 10 10 13 13 13 2 2 2 7 7 7 13 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 4 4 6 6 6 4 4 4 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 3 5 11 7 10 13 2 5 11 6 14 15 8 9 12 8 9 12 8 9 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 14 15 3 14 15 3 14 15 1 22 23 1 22 23 1 22 -6.6928 116.3586 -120.9017 -16.1555 104.8282 -136.0459 28.1082 -92.8629 143.868 -37.7819 -157.8846 81.3379 57.5177 -179.0789 -60.6665 176.0473 -60.5494 57.8631 -63.5361 59.8673 178.2797 62.9066 -178.0012 -57.4086 -59.3866 59.7056 -179.7017 -179.705 -60.6128 59.9798 -64.0348 176.8118 56.2143 58.5083 -60.645 178.7575 178.5974 59.444 -61.1535 32.7586 148.4418 -86.3055 -83.2497 32.4334 157.6862 149.0242 -95.2927 29.9601 172.0831 55.3245 -70.2476 -73.9185 169.3228 43.7507 54.9248 -61.8338 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:8,9,10,7,5,6,4,1,3,2/E:(1,2)/rA:23ClOOCCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s3s6;s5;s5;s1s6;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.959382 0.000000 4.392821 2.303330 0.000000 4.870199 1.449347 1.437788 0.000000 5.998074 2.438415 2.465733 1.543198 0.000000 2.688413 1.447818 2.359886 2.374967 3.342297 0.000000 3.244061 2.369843 1.445683 2.345986 3.223070 1.540944 0.000000 6.792210 2.905496 3.790876 2.506283 1.528859 4.128647 4.468186 0.000000 7.069713 3.775427 2.917725 2.503857 1.528830 4.551439 3.987282 2.534848 0.000000 1.785427 2.372701 3.298005 3.391926 4.644119 1.527597 2.570565 5.276131 5.798968 0.000000 5.383039 2.070968 2.046147 1.103979 2.253381 3.139849 3.172673 2.833081 2.852430 3.776018 0.000000 5.738318 2.650893 2.709990 2.170970 1.117866 3.151790 2.989150 2.166823 2.168641 4.626036 3.139458 0.000000 2.917114 2.050775 3.218403 3.099753 3.653884 1.110333 2.231481 4.280623 4.976687 2.199580 3.986644 3.172310 0.000000 2.913873 3.226103 2.028644 3.191320 4.223229 2.241988 1.103049 5.492584 4.808112 2.670434 3.799678 4.056763 2.984491 0.000000 3.856796 3.013194 2.075807 2.893527 3.258384 2.220149 1.101442 4.578955 3.917210 3.457975 3.873695 2.691642 2.432594 1.810053 0.000000 7.330686 3.374798 4.153992 2.818528 2.191281 4.736803 5.060426 1.095388 2.782113 5.692631 2.706127 3.098400 5.063364 5.994105 5.328366 0.000000 7.632023 3.867498 4.624527 3.472077 2.178792 4.963691 5.229046 1.095311 2.836130 6.210150 3.870617 2.487762 4.945151 6.289555 5.142135 1.764620 0.000000 6.302296 2.518424 4.051690 2.710556 2.176917 3.748026 4.455907 1.099192 3.489860 4.778234 3.091439 2.532214 3.758726 5.485794 4.644698 1.769278 1.772032 0.000000 7.599173 4.163109 3.368250 2.821066 2.191035 5.120506 4.639890 2.777264 1.095527 6.194234 2.732278 3.099338 5.677213 5.369914 4.766472 2.574787 3.167506 3.777658 0.000000 7.891716 4.598102 3.888228 3.469717 2.178766 5.339802 4.791854 2.840840 1.095241 6.685916 3.887441 2.485833 5.592641 5.655615 4.515614 3.182032 2.705255 3.853906 1.764611 0.000000 6.802234 4.030811 2.528521 2.702361 2.177751 4.506440 3.593099 3.490005 1.099188 5.717194 3.113697 2.540549 5.014833 4.247624 3.463783 3.778208 3.853201 4.328250 1.768312 1.772561 0.000000 2.385434 2.608310 4.125236 3.872771 5.037824 2.187299 3.525881 5.361349 6.327976 1.107378 4.150765 5.067241 2.551276 3.760826 4.342744 5.728278 6.288744 4.676664 6.661243 7.180941 6.413030 0.000000 2.385004 2.683428 3.135606 3.350966 4.802140 2.196700 2.787171 5.493322 5.767508 1.107381 3.449737 4.996004 3.128720 2.654973 3.839943 5.727468 6.507868 5.133994 6.002284 6.753950 5.619024 1.788747 0.000000 3.0731666 0.5124761 0.4678459 -9.95714 -9.95414 -9.90622 -9.87773 -9.87727 -9.17689 -7.00227 -6.98882 -6.98855 -1.01357 -0.92018 -0.80447 -0.74331 -0.69747 -0.62938 -0.61467 -0.58348 -0.55663 -0.52235 -0.46849 -0.45761 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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 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 -100.69634 -18.77624 -18.77375 -9.99675 -9.97403 -9.95714 -9.95414 -9.90622 -9.87773 -9.87727 -9.17689 -7.00227 -6.98882 -6.98855 -1.01357 -0.92018 -0.80447 -0.74331 -0.69747 -0.62938 -0.61467 -0.58348 -0.55663 -0.52235 -0.46849 -0.45761 -0.43751 -0.41751 -0.40550 -0.38835 -0.37927 -0.37286 -0.36077 -0.35073 -0.33590 -0.32713 -0.30385 -0.30026 -0.29119 -0.27998 -0.26587 -0.25800 -0.22639 -0.21109 0.00060 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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 H 1S 2S 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 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 1 Cl 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 H 1S|2S|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 0.74381 1.22407 0.97358 1.01237 1.08029 0.92096 1.79251 1.79884 1.79736 0.22815 0.22773 0.22782 0.79306 0.87283 0.85431 0.75018 0.87130 0.84668 1.13233 0.85938 0.94140 0.90986 1.01191 1.16709 1.25816 0.21203 0.39033 0.39465 1.13233 0.85939 0.94360 0.89663 1.14279 1.08306 1.21400 0.33793 0.29515 0.33905 1.17462 0.81388 0.77238 0.50299 0.81218 0.68882 0.97273 0.02943 0.05622 0.20792 1.17433 0.81413 0.73223 0.51433 0.86525 0.87018 0.88768 0.01899 0.01810 0.14176 1.17447 0.81405 0.75269 0.51170 0.81156 0.85810 0.88333 0.00287 0.08541 0.12269 1.17439 0.81414 0.75000 0.61121 0.79693 0.92958 0.87918 0.11238 0.14231 0.14946 1.17421 0.81432 0.72488 0.68825 0.93242 0.87464 0.91847 0.23216 0.14162 0.21221 1.17421 0.81432 0.72491 0.68782 0.88780 0.91564 0.92216 0.16461 0.20123 0.22071 1.17439 0.81404 0.73585 0.77941 0.80147 0.93434 0.89632 0.09258 0.27854 0.15594 0.51929 0.24069 0.51241 0.28298 0.51376 0.22854 0.51199 0.24451 0.51853 0.26460 0.51426 0.27808 0.51440 0.26816 0.51066 0.24194 0.51419 0.27701 0.51447 0.26799 0.51057 0.24300 0.50691 0.20522 0.50629 0.21853 1.1059 -0.6687 0.4155 1.3575 -74.1308 -72.0044 -65.1901 0.4622 1.6117 0.5621 -3.6890 -1.5627 5.2517 0.4622 1.6117 0.5621 121.1241 -46.2465 -7.7752 22.2791 -29.4460 -10.1258 27.1680 -14.3205 2.5232 0.6851 -2643.8270 -523.9495 -178.5157 265.4066 63.3413 217.3146 -25.3817 35.7042 -32.0175 -500.8636 -426.5906 -117.9587 -11.0857 14.2656 70.9156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:8,9,10,7,5,6,4,1,3,2/E:(1,2)/rA:23ClOOCCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s3s6;s5;s5;s1s6;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.125845 0.000000 4.390400 2.365643 0.000000 4.958186 1.493991 1.469909 0.000000 6.210346 2.488363 2.516605 1.540106 0.000000 2.807009 1.489083 2.362973 2.413500 3.477351 0.000000 3.406365 2.382460 1.480141 2.350710 3.223208 1.542621 0.000000 7.022358 2.931423 3.859739 2.531317 1.546064 4.250193 4.459506 0.000000 7.247706 3.848902 3.002957 2.524757 1.546285 4.697275 4.053559 2.558687 0.000000 1.895626 2.428426 3.131072 3.314180 4.673589 1.531508 2.580979 5.346146 5.773275 0.000000 5.408684 2.126600 2.076368 1.106373 2.203183 3.157097 3.220226 2.827787 2.789565 3.642630 0.000000 6.052595 2.707265 2.729807 2.149984 1.109321 3.340623 2.953443 2.172139 2.177428 4.750381 3.090516 0.000000 2.944405 2.105736 3.304941 3.240530 3.982960 1.102916 2.218716 4.579091 5.326937 2.181426 4.078391 3.602295 0.000000 2.999326 3.322668 2.091004 3.274305 4.238326 2.224690 1.100012 5.526768 4.876422 2.721638 3.976000 3.983327 2.839027 0.000000 4.150501 2.868196 2.144466 2.794787 3.131001 2.200449 1.106750 4.387229 3.945446 3.506202 3.825654 2.502063 2.431989 1.811520 0.000000 7.427704 3.339901 4.200208 2.811889 2.198485 4.772150 5.040706 1.107354 2.815028 5.629814 2.657274 3.101009 5.251789 6.048389 5.158390 0.000000 7.951821 3.930982 4.690063 3.495227 2.190270 5.149704 5.232413 1.105088 2.808770 6.351634 3.843481 2.515601 5.357113 6.303894 4.964368 1.785735 0.000000 6.587050 2.562104 4.132180 2.770295 2.199160 3.878632 4.434010 1.103084 3.521937 4.945215 3.166911 2.522733 4.017874 5.518528 4.385535 1.790350 1.794053 0.000000 7.656464 4.190956 3.421535 2.813478 2.198915 5.191036 4.686588 2.808424 1.107358 6.055606 2.624437 3.104901 5.935527 5.457639 4.786856 2.610586 3.153384 3.822979 0.000000 8.150128 4.668292 3.995753 3.490561 2.191329 5.527597 4.877084 2.817452 1.104966 6.719401 3.818701 2.515233 6.016175 5.722720 4.561487 3.176443 2.615648 3.829413 1.785654 0.000000 6.987772 4.143388 2.644563 2.754200 2.201002 4.675448 3.707839 3.523112 1.103715 5.701467 3.097828 2.538257 5.367559 4.344510 3.601727 3.824610 3.827519 4.373638 1.789607 1.793515 0.000000 2.436705 2.650200 3.969299 3.797010 5.100015 2.186245 3.525718 5.472413 6.318482 1.098435 3.988980 5.250743 2.551492 3.796416 4.357744 5.671316 6.497470 4.909307 6.517344 7.237104 6.408829 0.000000 2.443925 2.783873 2.853972 3.219873 4.721022 2.195460 2.754044 5.503151 5.587444 1.100112 3.288353 4.979708 3.105100 2.737834 3.828904 5.627839 6.548402 5.288895 5.723603 6.618863 5.429405 1.816405 0.000000 3.0990142 0.4874422 0.4485993 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3844 LenP2D= 13200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.25D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.199526302165 -884.252549134164 -0.053022831999 -884.385111855165 -0.132562721001 -884.386093334549 -0.000981479384 -884.393026119974 -0.006932785424 -884.393109509102 -0.000083389128 -884.393123176308 -0.000013667206 -884.393124888999 -0.000001712691 -884.393312902479 -0.000188013480 -884.393313089398 -0.000000186919 -884.393313076074 0.000000013324 -884.393313115927 -0.000000039853 -884.393313116685 -0.000000000758 -884.393313116761 -0.000000000076 -884.393313116771 -0.000000000010 -884.393313116786 -0.000000000015 -884.393313117 16 8.815516915022e+02 -3.395975103192e+03 9.741760915301e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.35087184e-01 -2.63096700e-01 1.63476756e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032607833 0.016938379 0.017090303 -0.000210383 -0.021035632 -0.010846499 0.009532968 0.018214647 -0.016337154 0.008768842 -0.003411640 0.005781154 0.000426816 0.001394555 -0.005035254 -0.007725460 -0.004929044 0.004428463 -0.000785457 0.009827148 0.008595404 -0.003114242 -0.007563282 0.003340071 0.002928769 0.006627626 0.004171629 0.017049802 -0.017072768 -0.019179733 0.007730201 -0.002688504 0.000402241 -0.001123945 0.000887780 -0.005880262 -0.005849050 0.007220475 -0.000873281 -0.004699335 -0.003102914 0.005219927 -0.004875720 -0.001195306 0.005671763 0.002858711 0.001695700 -0.007033475 0.005071237 -0.001813674 0.004132643 -0.002767495 -0.001894736 0.000490166 0.001561733 -0.001848685 -0.007198911 0.004792574 -0.002587500 0.004135988 -0.000987955 0.003116659 0.000846287 0.001931868 0.003335529 0.003399004 0.002093355 -0.000114815 0.004679528 0.032607833 0.008519341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.405050534774 -884.405064891675 -0.000014356901 -884.405064765692 0.000000125983 -884.405065048835 -0.000000283143 -884.405065066639 -0.000000017804 -884.405065070211 -0.000000003572 -884.405065070378 -0.000000000167 -884.405065070378 0.000000000000 -884.405065070 8 8.810215944625e+02 -3.373680369951e+03 9.633976292184e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -100.691681 -18.783370 -18.782703 -10.000059 -9.976100 -9.961028 -9.959062 -9.911369 -9.885325 -9.884557 -9.170296 -6.995922 -6.982584 -6.982269 -0.994395 -0.907870 -0.778707 -0.738787 -0.695795 -0.630688 -0.615345 -0.586654 -0.551140 -0.519403 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41.547468 217.519750 137.017167 29.117340 29.117419 15.960259 15.959185 15.957738 15.957047 15.958422 15.957030 15.957074 21.398377 20.480001 20.497303 20.497748 2.252968 2.768419 2.221794 1.688504 1.888419 1.847493 1.418036 1.726806 1.638590 1.335114 1.248622 1.272176 1.539804 1.268938 1.216434 1.407888 1.309823 1.354263 1.477700 1.500483 1.045901 1.510922 1.556677 1.515003 1.352370 2.128785 2.361193 2.297465 2.316661 2.211435 2.584192 2.028425 2.123526 1.462277 1.368576 1.191505 1.201781 1.263698 1.119200 1.488542 1.613191 1.386911 1.387209 1.456023 1.459658 1.413710 1.230931 1.075275 1.368800 1.408463 1.392945 1.361582 1.818173 1.317565 1.377055 1.603293 1.685959 1.671524 1.672341 1.406328 1.468499 1.342882 1.844508 1.528389 2.374812 2.162477 2.307619 2.022035 1.880931 2.164220 2.374071 1.764000 1.821455 1.953608 3.078816 2.391595 3.183704 3.198677 2.832148 2.794091 2.765043 3.000852 2.825417 2.920040 3.027488 3.112434 3.036079 3.008612 2.910046 2.992840 2.639776 2.919753 2.747220 2.705546 2.746830 2.621266 2.756258 2.837024 2.744978 2.823912 2.718385 2.831092 2.829741 2.938055 5.223202 5.192448 16.521278 16.532378 16.556947 34.756242 57.407320 57.414061 57.396792 57.393461 57.384551 57.397422 57.375823 105.843736 105.846965 561.699564 8.810215944625D+02 PT905.600S Sun Feb 4 16:53:15 2018 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 Cl O O C C C C C C C H H H H H H H H H H H H H -0.015854 -0.277147 -0.243933 -0.031178 -0.036978 -0.016872 -0.359599 -0.713178 -0.713394 -0.662871 0.240022 0.204607 0.257698 0.243500 0.216868 0.207655 0.217439 0.247408 0.208793 0.217535 0.246432 0.287866 0.275182 0.00000 -9.96103 -9.95906 -9.91137 -9.88533 -9.88456 -9.17030 -6.99592 -6.98258 -6.98227 -0.99440 -0.90787 -0.77871 -0.73879 -0.69579 -0.63069 -0.61535 -0.58665 -0.55114 -0.51940 -0.46471 -0.45534 -0.43292 -0.41664 -0.40199 -0.38936 -0.37298 -0.36676 -0.35571 -0.34723 -0.33719 -0.32903 -0.30572 -0.30263 -0.29305 -0.28325 -0.26278 -0.25650 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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 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 -100.69168 -18.78337 -18.78270 -10.00006 -9.97610 -9.96103 -9.95906 -9.91137 -9.88533 -9.88456 -9.17030 -6.99592 -6.98258 -6.98227 -0.99440 -0.90787 -0.77871 -0.73879 -0.69579 -0.63069 -0.61535 -0.58665 -0.55114 -0.51940 -0.46471 -0.45534 -0.43292 -0.41664 -0.40199 -0.38936 -0.37298 -0.36676 -0.35571 -0.34723 -0.33719 -0.32903 -0.30572 -0.30263 -0.29305 -0.28325 -0.26278 -0.25650 -0.23263 -0.21922 -0.03628 0.03926 0.05337 0.07849 0.08868 0.10060 0.10485 0.11321 0.12069 0.12477 0.13286 0.14475 0.15629 0.16629 0.17559 0.18014 0.18725 0.19066 0.20209 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0.49584 -0.17086 0.15981 0.43757 0.73265 0.05704 0.77039 -0.03446 0.26935 -0.15613 0.49786 -0.31663 -0.08313 0.26004 -0.70805 0.15547 0.36730 -0.70582 -0.46439 0.00576 -0.48602 -0.95134 0.49426 -1.00462 -0.12188 0.27078 -0.16237 0.11995 -0.23368 -0.41426 -0.53394 1.68560 0.54676 1.09028 -1.05916 0.68832 0.41700 -0.93820 0.07241 -0.09187 -0.19100 -0.34557 0.02295 -0.00816 0.17210 0.10631 -0.02719 -0.00130 -0.08587 0.06435 0.08548 0.03582 0.09831 0.01373 0.00882 0.00217 0.00170 0.00141 1 Cl 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 H 1S 2S 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 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 1 Cl 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 H 1S|2S|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 0.74383 1.22404 0.97391 1.01254 1.08036 0.92948 1.78968 1.79871 1.79901 0.22881 0.22813 0.22811 0.75150 0.86653 0.87019 0.73681 0.89757 0.91342 1.13246 0.85927 0.94897 0.92891 0.98692 1.12551 1.27666 0.22664 0.38156 0.42452 1.13244 0.85929 0.95078 0.91443 1.16037 1.06741 1.17035 0.36395 0.30307 0.32964 1.17468 0.81385 0.76940 0.52793 0.80984 0.67175 0.96673 0.02202 0.05221 0.19917 1.17435 0.81413 0.73154 0.52090 0.85376 0.86443 0.89746 0.01225 0.02526 0.15945 1.17450 0.81405 0.75307 0.51582 0.80328 0.84176 0.89216 0.01955 0.08339 0.13150 1.17441 0.81413 0.74791 0.62308 0.81319 0.93187 0.84576 0.12686 0.15984 0.11859 1.17425 0.81435 0.72412 0.69599 0.92708 0.86469 0.91462 0.22856 0.13804 0.21077 1.17425 0.81434 0.72435 0.69546 0.88092 0.91065 0.91436 0.16959 0.20024 0.21151 1.17450 0.81403 0.74041 0.77223 0.75931 0.92412 0.89579 0.10116 0.25927 0.15650 0.51804 0.25351 0.51555 0.27656 0.51432 0.22940 0.51093 0.24093 0.51507 0.27022 0.50966 0.28860 0.51036 0.27627 0.50889 0.24351 0.50953 0.28693 0.51043 0.27355 0.50896 0.24784 0.50924 0.20274 0.50815 0.21372 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 Cl O O C C C C C C C H H H H H H H H H H H H H -0.072624 -0.291419 -0.251726 -0.007584 -0.053540 -0.029090 -0.355648 -0.692466 -0.695676 -0.597319 0.228447 0.207897 0.256280 0.248135 0.214710 0.201746 0.213373 0.247603 0.203537 0.216020 0.243204 0.288015 0.278126 0.00000 6.58990145e-01 -2.75664669e-01 2.34461320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6750 -0.7007 0.5959 1.9109 -75.3469 -72.7735 -64.6165 1.2986 0.4836 1.3101 -4.4346 -1.8612 6.2958 1.2986 0.4836 1.3101 139.9302 -48.4819 -1.0850 26.9468 -33.4685 -2.3769 28.1381 -15.1038 4.9775 -0.7680 -2797.2716 -538.2596 -178.6585 306.7210 14.7993 250.1140 -11.1125 -0.4436 -17.6992 -527.2268 -447.6894 -119.5357 -2.1935 -0.2450 82.3225 0 -884.4050651 7.534E-9 4.323E-5 -3.2969946,-1.3837548,4.6807495,0.9654449,0.3595541,0.974047 C01 [X(C7H13Cl1O2)] 0.6589901 -0.2756647 0.2344613 @ -0.000072939 0.000055759 0.000044688 -0.000002490 0.000131276 -0.000001747 -0.000048916 0.000113243 0.000066462 0.000004911 -0.000209135 0.000011760 -0.000035113 0.000011995 -0.000007681 0.000044859 -0.000044497 -0.000007824 -0.000000571 0.000011598 -0.000084972 0.000026694 0.000019632 -0.000003369 0.000023889 -0.000018734 -0.000013506 0.000118409 -0.000045103 -0.000022257 -0.000024097 0.000014834 0.000025808 0.000006953 -0.000010675 -0.000008824 -0.000005620 -0.000008413 -0.000006526 0.000024531 0.000007630 0.000007684 0.000009911 -0.000009596 -0.000000924 -0.000020164 -0.000017846 0.000019058 -0.000019121 -0.000010777 -0.000014678 -0.000005093 -0.000006848 -0.000010730 -0.000004455 0.000004681 0.000021927 -0.000008881 -0.000000522 -0.000010844 0.000007312 -0.000011509 -0.000001064 -0.000011916 0.000011077 -0.000004113 -0.000008093 0.000011931 0.000001671 151.5267 AuxInfo=1/0/N:8,9,10,7,5,6,4,1,3,2/E:(1,2)/rA:23ClOOCCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s3s6;s5;s5;s1s6;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000239565 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5267 0 1 AuxInfo=1/0/N:8,9,10,7,5,6,4,1,3,2/E:(1,2)/rA:23ClOOCCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s3s6;s5;s5;s1s6;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19229.inp" -scrdir="/scratch/" chk=000239565-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 000239565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000259 0.000075 0.050541 0.015106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.683834e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 644.8560898615 134 304 134 44 44 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 23 23 23 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 0 151.5267 AuxInfo=1/0/N:8,9,10,7,5,6,4,1,3,2/E:(1,2)/rA:23ClOOCCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s3s6;s5;s5;s1s6;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.125845 0.000000 4.390399 2.365643 0.000000 4.958186 1.493992 1.469909 0.000000 6.210346 2.488364 2.516606 1.540107 0.000000 2.807008 1.489083 2.362973 2.413500 3.477351 0.000000 3.406365 2.382461 1.480140 2.350710 3.223208 1.542621 0.000000 7.022357 2.931424 3.859739 2.531317 1.546064 4.250193 4.459506 0.000000 7.247705 3.848902 3.002957 2.524757 1.546285 4.697275 4.053558 2.558687 0.000000 1.895626 2.428425 3.131072 3.314180 4.673589 1.531507 2.580980 5.346145 5.773274 0.000000 5.408684 2.126600 2.076369 1.106373 2.203184 3.157097 3.220226 2.827787 2.789565 3.642630 0.000000 6.052594 2.707265 2.729807 2.149984 1.109321 3.340622 2.953442 2.172139 2.177428 4.750380 3.090516 0.000000 2.944405 2.105736 3.304941 3.240531 3.982960 1.102916 2.218717 4.579091 5.326936 2.181426 4.078392 3.602294 0.000000 2.999325 3.322668 2.091004 3.274305 4.238326 2.224690 1.100012 5.526768 4.876422 2.721637 3.976000 3.983327 2.839026 0.000000 4.150501 2.868196 2.144466 2.794787 3.131001 2.200449 1.106750 4.387229 3.945446 3.506202 3.825654 2.502063 2.431989 1.811520 0.000000 7.427703 3.339901 4.200208 2.811888 2.198484 4.772150 5.040706 1.107353 2.815027 5.629814 2.657273 3.101009 5.251788 6.048388 5.158389 0.000000 7.951820 3.930982 4.690064 3.495227 2.190269 5.149704 5.232413 1.105088 2.808770 6.351634 3.843481 2.515601 5.357113 6.303894 4.964367 1.785735 0.000000 6.587050 2.562104 4.132180 2.770295 2.199160 3.878633 4.434010 1.103084 3.521937 4.945216 3.166911 2.522732 4.017875 5.518528 4.385535 1.790349 1.794053 0.000000 7.656464 4.190957 3.421535 2.813478 2.198915 5.191036 4.686588 2.808424 1.107357 6.055606 2.624438 3.104901 5.935528 5.457639 4.786856 2.610587 3.153384 3.822979 0.000000 8.150128 4.668292 3.995753 3.490562 2.191329 5.527597 4.877084 2.817451 1.104967 6.719401 3.818702 2.515233 6.016175 5.722720 4.561487 3.176443 2.615647 3.829413 1.785653 0.000000 6.987772 4.143388 2.644563 2.754200 2.201002 4.675449 3.707839 3.523111 1.103714 5.701467 3.097828 2.538257 5.367559 4.344511 3.601727 3.824610 3.827519 4.373638 1.789606 1.793515 0.000000 2.436705 2.650200 3.969299 3.797011 5.100016 2.186245 3.525718 5.472414 6.318482 1.098435 3.988980 5.250743 2.551492 3.796415 4.357744 5.671316 6.497470 4.909308 6.517345 7.237104 6.408830 0.000000 2.443925 2.783873 2.853971 3.219872 4.721022 2.195460 2.754044 5.503150 5.587443 1.100112 3.288353 4.979707 3.105100 2.737833 3.828904 5.627838 6.548402 5.288895 5.723602 6.618863 5.429405 1.816405 0.000000 C7H13ClO2 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 0 151.5267 AuxInfo=1/0/N:8,9,10,7,5,6,4,1,3,2/E:(1,2)/rA:23ClOOCCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s3s6;s5;s5;s1s6;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.0990138 0.4874423 0.4485994 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= 4095 NPrTT= 19949 LenC2= 3844 LenP2D= 13200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.25D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.221654162919 -884.266370660809 -0.044716497890 -884.391507040873 -0.125136380064 -884.395451715134 -0.003944674261 -884.404747550321 -0.009295835187 -884.404985111120 -0.000237560799 -884.405001957751 -0.000016846631 -884.405005348616 -0.000003390865 -884.405052603769 -0.000047255153 -884.405052911733 -0.000000307964 -884.405052876205 0.000000035529 -884.405052966508 -0.000000090303 -884.405052967684 -0.000000001177 -884.405052967812 -0.000000000128 -884.405052967823 -0.000000000011 -884.405052967818 0.000000000005 -884.405052968 16 8.810216487092e+02 -3.373680477834e+03 9.633976862951e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 1.11D+02 3.87D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 1.77D+01 8.25D-01. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 1.32D-01 4.01D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 4.27D-05 5.85D-04. 34 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 2.21D-09 9.06D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 7.85D-14 3.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.862 4.397 77.526 6.621 2.494 72.276 169.276 13.522 127.091 18.329 3.803 122.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT719.500S Sun Feb 4 16:56:33 2018 -100.69167 -18.78339 -18.78270 -10.00006 -9.97610 -9.96103 -9.95906 -9.91136 -9.88532 -9.88455 -9.17029 -6.99592 -6.98258 -6.98226 -0.99440 -0.90787 -0.77870 -0.73878 -0.69579 -0.63069 -0.61534 -0.58665 -0.55114 -0.51940 -0.46471 -0.45534 -0.43291 -0.41663 -0.40198 -0.38936 -0.37298 -0.36676 -0.35571 -0.34723 -0.33718 -0.32903 -0.30572 -0.30263 -0.29305 -0.28326 -0.26277 -0.25650 -0.23263 -0.21922 -0.03627 0.03926 0.05338 0.07850 0.08869 0.10060 0.10486 0.11322 0.12070 0.12477 0.13286 0.14476 0.15630 0.16630 0.17559 0.18014 0.18725 0.19066 0.20210 0.20531 0.20884 0.21626 0.23435 0.24429 0.27337 0.28114 0.29317 0.29749 0.31564 0.31941 0.32140 0.33868 0.35350 0.36476 0.37437 0.39018 0.40402 0.41159 0.42893 0.43323 0.45050 0.50696 0.52139 0.55276 0.60727 0.66470 0.70200 0.71827 0.77507 0.80233 0.81556 0.84263 0.86498 0.88977 0.93746 0.94915 0.95773 0.96772 0.98855 1.02158 1.03472 1.04553 1.08222 1.10528 1.11265 1.12152 1.13985 1.15985 1.17172 1.21439 1.23813 1.27857 1.32598 1.39355 1.66049 1.80122 5.90263 5.90524 5.92010 8.64766 22.41295 22.46101 22.55145 22.58505 22.60044 22.63451 22.66603 41.50867 41.54746 217.51976 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 Cl O O C C C C C C C H H H H H H H H H H H H H -0.072629 -0.291446 -0.251728 -0.007464 -0.053383 -0.029216 -0.355593 -0.692439 -0.695748 -0.597305 0.228356 0.207853 0.256289 0.248133 0.214707 0.201722 0.213359 0.247587 0.203538 0.216034 0.243218 0.288029 0.278124 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O C C C C C C C -0.072629 -0.291446 -0.251728 0.220893 0.154469 0.227073 0.107248 -0.029771 -0.032958 -0.031152 0.00000 7.01317908e-01 9.07137554e-02 -2.55207366e-01 1.19861708e+02 4.39708790e+00 7.75262069e+01 6.62095256e+00 2.49442727e+00 7.22760620e+01 -25.1950 -10.1068 -9.2578 0.0017 0.0018 0.0027 34.1500 63.9984 82.4499 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 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 33.5806 63.8928 82.3797 141.8801 185.7795 200.2851 203.1058 229.8557 264.9913 339.6073 357.8816 391.6938 451.0909 465.6307 655.7893 690.7950 718.0879 830.3650 835.7548 841.4219 881.5525 891.3422 923.8334 932.3735 962.1393 969.0004 1008.5655 1049.3527 1102.4076 1118.5971 1143.4849 1152.1189 1184.8521 1202.5297 1234.4439 1254.1873 1276.4508 1287.4206 1300.6939 1323.0979 1352.0962 1363.3363 1377.6389 1397.2556 1447.4002 1466.6014 1473.4051 1475.0988 1478.6989 1493.3267 2976.4754 2978.7094 2982.9477 3000.4433 3023.5637 3063.0519 3066.8660 3071.1530 3073.8959 3092.1437 3097.4644 3113.9181 3161.0396 5.3841 4.1606 3.6618 2.8495 3.4146 2.8116 1.2397 1.1156 3.9266 2.8896 2.5545 2.0583 4.3216 3.8902 5.7217 6.5239 5.0012 2.1438 2.7508 3.3909 3.5797 2.4753 1.1937 2.7452 1.5625 2.2972 1.9469 2.4660 1.6755 2.2120 1.3732 1.9459 1.7874 1.3492 1.2216 1.1751 1.3448 1.2923 1.4913 1.2886 1.3841 1.4401 1.2019 1.2134 1.0976 1.0484 1.0485 1.0858 1.0458 1.0578 1.0369 1.0417 1.0776 1.0666 1.0887 1.0831 1.0982 1.0611 1.0971 1.1000 1.0996 1.1009 1.1120 0.0036 0.0100 0.0146 0.0338 0.0694 0.0665 0.0301 0.0347 0.1625 0.1964 0.1928 0.1861 0.5181 0.4969 1.4498 1.8342 1.5194 0.8709 1.1321 1.4145 1.6391 1.1587 0.6003 1.4061 0.8522 1.2709 1.1668 1.5999 1.1997 1.6307 1.0579 1.5218 1.4784 1.1496 1.0968 1.0891 1.2909 1.2620 1.4865 1.3291 1.4909 1.5770 1.3439 1.3958 1.3548 1.3286 1.3411 1.3921 1.3473 1.3898 5.4127 5.4456 5.6492 5.6572 5.8642 5.9873 6.0857 5.8970 6.1079 6.1970 6.2160 6.2892 6.5463 0.3509 0.5474 0.3916 3.9414 11.6582 4.1183 1.4259 2.7690 2.2652 1.6666 12.9983 0.3317 4.0547 6.9887 48.2854 16.7622 15.3670 20.7696 28.8548 35.6931 12.8977 9.5101 10.1269 15.5296 2.4161 32.3349 38.0952 167.7711 19.3437 4.4057 4.7787 2.4767 0.6461 17.5185 2.0043 3.7481 8.8946 2.0671 0.2785 2.5657 8.9445 0.5966 22.1771 27.4042 14.3845 7.2185 0.7170 5.9305 13.2619 25.4188 21.3768 27.4755 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