Gaussian 09 GINC-KIMIK2027 CBGUSER 000102789 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 131.5386 0 1 AuxInfo=1/0/N:9,6,7,4,3,5,8,2,1/rA:26ClCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s5;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7861.inp" -scrdir="/scratch/" chk=000102789.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 000102789 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 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 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 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 8 3 5 6 10 4 11 12 7 13 14 8 15 16 17 18 19 9 20 21 22 23 24 25 26 1.7778 1.5458 1.5452 1.5332 1.0969 1.5321 1.0975 1.0979 1.5297 1.0963 1.0942 1.5283 1.0952 1.0975 1.0954 1.0952 1.094 1.5203 1.0962 1.0962 1.0946 1.0933 1.0946 1.0946 1.0947 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 A48 3 3 3 5 5 6 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 8 8 15 2 2 2 17 17 18 4 4 4 9 9 20 1 1 1 5 5 22 7 7 7 24 24 25 2 2 2 2 2 2 3 3 3 3 3 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 5 6 10 6 10 10 4 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 9 20 21 20 21 21 5 22 23 22 23 23 24 25 26 25 26 26 111.6274 108.84 107.3722 111.732 109.0719 108.0389 113.7912 109.0816 109.1739 108.9888 108.9538 106.6043 111.1873 109.7483 110.709 110.0576 107.4588 107.5911 116.0709 109.9277 109.0535 106.6177 108.2291 106.5109 110.7811 111.2501 111.3775 107.9771 107.0242 108.2605 111.4943 109.9289 109.8087 109.079 109.1976 107.2303 112.1519 107.0928 108.1997 109.7425 111.8968 107.5368 110.993 110.2567 111.0297 108.0864 108.3093 108.0587 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 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 5 5 5 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 5 5 5 10 10 10 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 4 4 4 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 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 4 11 12 4 11 12 4 11 12 8 15 16 8 15 16 8 15 16 17 18 19 17 18 19 17 18 19 7 13 14 7 13 14 7 13 14 9 20 21 9 20 21 9 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 -55.3336 -177.2568 66.6125 -179.1226 58.9542 -57.1765 64.1608 -57.7624 -173.8931 -179.8849 59.0484 -57.377 -57.7444 -178.8111 64.7635 61.6307 -59.4361 -175.8614 -52.2306 67.8867 -171.232 -175.9573 -55.8401 65.0412 64.0592 -175.8236 -54.9423 178.9499 -59.0465 59.5741 -59.0755 62.9281 -178.4513 56.8822 178.8857 -62.4937 -178.6826 -57.5876 60.1544 59.4937 -179.4113 -61.6693 -57.385 63.71 -178.5479 -61.1938 179.907 60.614 61.6262 -57.273 -176.566 175.8655 56.9663 -62.3267 -60.0204 -179.7599 60.5115 178.3904 58.6508 -61.0778 61.498 -58.2415 -177.9701 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-06 146 156 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 26 26 26 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= 4278 NPrTT= 20339 LenC2= 4036 LenP2D= 13609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.26D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00261 0.00333 0.00347 0.00363 0.00431 0.00497 0.03098 0.03389 0.03481 0.03520 0.03553 0.04049 0.04703 0.04765 0.04824 0.04890 0.04925 0.05109 0.05409 0.05543 0.05555 0.05595 0.05631 0.08383 0.08422 0.08768 0.08846 0.11890 0.12259 0.12325 0.12555 0.14498 0.15397 0.16000 0.16000 0.16002 0.16013 0.16082 0.16123 0.17737 0.18397 0.18843 0.21768 0.22165 0.22595 0.23218 0.24820 0.28446 0.28853 0.29347 0.29764 0.30176 0.32064 0.32628 0.33830 0.33959 0.34003 0.34030 0.34100 0.34108 0.34112 0.34213 0.34254 0.34256 0.34270 0.34280 0.34306 0.34366 0.34437 0.35113 0.36650 RFO step: Lambda=-3.75643824D-08. 1 2 0.00089611 0.00000050 0.00000041 0.00000018 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 A48 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 3.59716 2.93688 2.93233 2.92403 2.09740 2.92263 2.09765 2.10043 2.92243 2.09808 2.09534 2.88711 2.08933 2.10465 2.08944 2.09359 2.08797 2.91740 2.09664 2.09631 2.07988 2.07826 2.09088 2.08928 2.09110 1.93700 1.92397 1.88414 1.95295 1.87472 1.88843 2.01295 1.88565 1.90584 1.89018 1.91068 1.85159 1.96747 1.90749 1.92807 1.90615 1.89572 1.85549 2.02738 1.91782 1.89558 1.89480 1.85927 1.86137 1.92887 1.93764 1.95737 1.87866 1.87003 1.88812 1.97204 1.90544 1.90416 1.91260 1.91221 1.85362 1.94074 1.82078 1.82650 1.95846 1.98151 1.92473 1.93675 1.94668 1.93775 1.88145 1.87731 1.88108 -1.09112 3.07497 1.06852 3.01835 0.90125 -1.10520 0.95900 -1.15810 3.11864 -3.13937 0.98485 -1.04516 -0.98216 -3.14112 1.11205 1.08796 -1.07101 -3.10102 -0.93251 1.15083 -3.01787 -3.09704 -1.01370 1.10079 1.12419 -3.07566 -0.96117 -2.99899 -0.87590 1.15975 -0.88435 1.23875 -3.00879 1.12710 -3.03299 -0.99735 -3.13131 -0.99836 1.02034 1.02802 -3.12221 -1.10351 -0.98866 1.14430 -3.12019 -1.08211 -3.11404 0.97205 1.08874 -0.94319 -3.14029 3.08739 1.05546 -1.14163 -1.03998 -3.13803 1.04689 3.11427 1.01622 -1.08204 1.08703 -1.01102 -3.10928 -0.00002 0.00001 0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00001 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 0.00006 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00001 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 0.00013 -0.00004 -0.00004 0.00004 -0.00006 -0.00004 0.00000 -0.00006 -0.00005 0.00003 -0.00003 -0.00006 -0.00003 -0.00005 -0.00004 -0.00002 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 -0.00008 -0.00007 0.00001 0.00013 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00008 0.00004 0.00011 0.00006 -0.00009 -0.00005 0.00006 -0.00010 0.00006 0.00003 -0.00003 0.00001 -0.00005 -0.00002 0.00001 -0.00003 0.00006 -0.00005 -0.00002 0.00002 0.00005 -0.00005 0.00003 -0.00002 0.00007 -0.00009 0.00005 -0.00002 0.00002 -0.00003 0.00000 -0.00003 0.00015 0.00017 0.00017 0.00017 0.00019 0.00019 0.00029 0.00031 0.00031 0.00002 -0.00004 0.00010 -0.00006 -0.00012 0.00003 0.00000 -0.00006 0.00008 -0.00012 -0.00005 -0.00007 -0.00011 -0.00004 -0.00007 -0.00026 -0.00020 -0.00022 0.00000 0.00004 0.00009 0.00000 0.00004 0.00009 0.00000 0.00004 0.00009 0.00031 0.00024 0.00028 0.00026 0.00019 0.00023 0.00025 0.00018 0.00022 -0.00026 -0.00021 -0.00014 -0.00014 -0.00010 -0.00002 -0.00026 -0.00021 -0.00014 -0.00010 -0.00009 -0.00005 -0.00004 -0.00003 0.00001 -0.00003 -0.00001 0.00003 -0.00020 0.00007 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00000 0.00003 0.00002 0.00003 0.00003 0.00004 0.00002 0.00000 0.00003 0.00000 0.00001 0.00004 0.00001 0.00005 -0.00010 -0.00009 0.00011 0.00000 0.00003 -0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00005 -0.00002 -0.00005 0.00001 0.00001 0.00000 0.00005 0.00009 -0.00007 -0.00003 -0.00014 0.00012 0.00003 -0.00002 -0.00011 0.00019 0.00001 -0.00008 0.00000 -0.00006 0.00005 -0.00005 0.00004 0.00000 0.00003 -0.00006 0.00003 0.00003 0.00001 0.00006 -0.00008 -0.00009 0.00004 -0.00003 0.00002 0.00003 0.00004 -0.00074 -0.00068 -0.00072 -0.00084 -0.00079 -0.00083 -0.00077 -0.00071 -0.00075 -0.00090 -0.00072 -0.00070 -0.00091 -0.00074 -0.00072 -0.00081 -0.00064 -0.00062 -0.00018 -0.00025 -0.00020 -0.00025 -0.00033 -0.00027 -0.00033 -0.00041 -0.00035 0.00083 0.00080 0.00084 0.00076 0.00073 0.00077 0.00083 0.00080 0.00084 0.00028 0.00032 0.00036 0.00035 0.00039 0.00043 0.00028 0.00032 0.00036 -0.00028 -0.00029 -0.00024 -0.00042 -0.00042 -0.00038 -0.00039 -0.00039 -0.00035 0.00029 0.00030 0.00024 0.00024 0.00025 0.00020 0.00018 0.00019 0.00014 -0.00012 0.00007 0.00012 -0.00005 -0.00005 0.00006 -0.00002 -0.00005 -0.00001 -0.00003 -0.00004 0.00000 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00009 -0.00018 -0.00016 0.00012 0.00013 0.00000 -0.00004 -0.00002 0.00000 -0.00003 0.00005 0.00005 0.00002 -0.00003 -0.00001 0.00001 -0.00008 0.00009 0.00020 -0.00001 -0.00012 -0.00019 0.00018 -0.00007 0.00004 -0.00008 0.00016 0.00002 -0.00013 -0.00002 -0.00005 0.00002 0.00001 -0.00001 -0.00002 0.00005 0.00000 -0.00003 0.00006 -0.00001 0.00014 -0.00017 -0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00059 -0.00051 -0.00055 -0.00067 -0.00060 -0.00064 -0.00048 -0.00040 -0.00045 -0.00088 -0.00077 -0.00061 -0.00096 -0.00085 -0.00069 -0.00081 -0.00069 -0.00053 -0.00030 -0.00030 -0.00027 -0.00036 -0.00037 -0.00033 -0.00059 -0.00060 -0.00057 0.00084 0.00084 0.00093 0.00076 0.00077 0.00086 0.00083 0.00084 0.00093 0.00059 0.00056 0.00064 0.00061 0.00058 0.00065 0.00053 0.00050 0.00058 -0.00054 -0.00050 -0.00038 -0.00056 -0.00052 -0.00040 -0.00065 -0.00061 -0.00049 0.00019 0.00021 0.00020 0.00020 0.00022 0.00021 0.00015 0.00017 0.00016 3.59704 2.93695 2.93245 2.92398 2.09736 2.92269 2.09763 2.10037 2.92242 2.09805 2.09530 2.88710 2.08930 2.10461 2.08944 2.09357 2.08797 2.91743 2.09661 2.09627 2.07988 2.07823 2.09085 2.08928 2.09107 1.93708 1.92379 1.88397 1.95308 1.87485 1.88844 2.01291 1.88563 1.90584 1.89015 1.91073 1.85164 1.96748 1.90746 1.92805 1.90616 1.89564 1.85558 2.02758 1.91781 1.89546 1.89461 1.85945 1.86130 1.92891 1.93755 1.95754 1.87868 1.86990 1.88810 1.97199 1.90546 1.90416 1.91260 1.91219 1.85367 1.94073 1.82076 1.82656 1.95846 1.98165 1.92456 1.93672 1.94670 1.93774 1.88144 1.87734 1.88109 -1.09170 3.07446 1.06797 3.01768 0.90066 -1.10584 0.95852 -1.15850 3.11819 -3.14025 0.98409 -1.04577 -0.98312 3.14121 1.11136 1.08715 -1.07170 -3.10156 -0.93281 1.15052 -3.01814 -3.09740 -1.01407 1.10045 1.12359 -3.07626 -0.96174 -2.99816 -0.87505 1.16068 -0.88359 1.23952 -3.00793 1.12793 -3.03215 -0.99642 -3.13072 -0.99779 1.02098 1.02862 -3.12163 -1.10286 -0.98813 1.14480 -3.11961 -1.08265 -3.11454 0.97168 1.08817 -0.94371 -3.14069 3.08674 1.05485 -1.14212 -1.03980 -3.13782 1.04709 3.11446 1.01644 -1.08184 1.08718 -1.01085 -3.10912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.004106 0.000896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.473905e-08 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 R24 R25 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 8 3 5 6 10 4 11 12 7 13 14 8 15 16 17 18 19 9 20 21 22 23 24 25 26 1.9035 1.5541 1.5517 1.5473 1.1099 1.5466 1.11 1.1115 1.5465 1.1103 1.1088 1.5278 1.1056 1.1137 1.1057 1.1079 1.1049 1.5438 1.1095 1.1093 1.1006 1.0998 1.1064 1.1056 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-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|-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 A48 3 3 3 5 5 6 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 8 8 15 2 2 2 17 17 18 4 4 4 9 9 20 1 1 1 5 5 22 7 7 7 24 24 25 2 2 2 2 2 2 3 3 3 3 3 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 5 6 10 6 10 10 4 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 9 20 21 20 21 21 5 22 23 22 23 23 24 25 26 25 26 26 110.9818 110.2355 107.953 111.8959 107.4135 108.1993 115.3337 108.0396 109.1968 108.2992 109.4738 106.0883 112.7275 109.291 110.4701 109.2144 108.6165 106.3116 116.1605 109.8832 108.6085 108.5641 106.5286 106.6489 110.5163 111.0184 112.1493 107.6395 107.1448 108.181 112.9895 109.1735 109.1001 109.5841 109.5616 106.2044 111.1962 104.3232 104.6506 112.2117 113.5323 110.2789 110.9677 111.5365 111.0247 107.7989 107.562 107.778 -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 = 0.0001|-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|-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 5 5 5 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 5 5 5 10 10 10 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 4 4 4 20 20 20 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 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 4 11 12 4 11 12 4 11 12 8 15 16 8 15 16 8 15 16 17 18 19 17 18 19 17 18 19 7 13 14 7 13 14 7 13 14 9 20 21 9 20 21 9 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 -62.5165 176.1826 61.2216 172.9388 51.6379 -63.3231 54.9468 -66.354 178.685 -179.8727 56.4278 -59.8834 -56.2736 180.0269 63.7156 62.3353 -61.3642 -177.6754 -53.429 65.9374 -172.9114 -177.4471 -58.0807 63.0705 64.4112 -176.2223 -55.0711 -171.8297 -50.1851 66.4485 -50.6693 70.9753 -172.3911 64.5781 -173.7773 -57.1437 -179.411 -57.2016 58.4613 58.9011 -178.8895 -63.2266 -56.6461 65.5633 -178.7738 -62.0005 -178.4213 55.6944 62.3799 -54.0409 -179.9251 176.8943 60.4735 -65.4108 -59.5866 -179.7959 59.9826 178.4343 58.225 -61.9966 62.282 -57.9273 -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 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 0 131.5386 AuxInfo=1/0/N:9,6,7,4,3,5,8,2,1/rA:26ClCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s5;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.273607 0.000000 4.673498 1.545760 0.000000 4.997676 2.578242 1.532075 0.000000 2.746867 1.545167 2.556861 3.034590 0.000000 3.879765 1.533180 2.504125 3.899806 2.548041 0.000000 6.527293 3.924923 2.526135 1.529716 4.445038 5.027584 0.000000 1.777807 2.607470 3.957203 4.475670 1.528300 3.095083 5.936438 0.000000 7.220904 5.098548 3.879978 2.521034 5.358193 6.364438 1.520301 6.774660 0.000000 2.878834 1.096898 2.145941 2.826406 2.167568 2.143683 4.226069 2.870321 5.258451 0.000000 5.265770 2.168682 1.097530 2.155479 3.498045 2.717969 2.748392 4.764165 4.166677 2.448562 0.000000 5.316619 2.170132 1.097881 2.155288 2.843559 2.704912 2.730444 4.266599 4.140803 3.052896 1.760276 0.000000 4.721419 2.818664 2.164268 1.096263 3.363098 4.221041 2.166128 4.605651 2.765438 2.625615 2.504556 3.064076 0.000000 4.794254 2.836638 2.174882 1.094188 2.690735 4.229358 2.131108 4.104308 2.707636 3.213799 3.070651 2.514444 1.767507 0.000000 2.911980 2.177281 2.791778 2.669440 1.095196 3.493064 4.091237 2.119555 4.731000 2.496679 3.778101 3.212636 2.867412 2.077755 0.000000 3.699070 2.167747 2.765893 3.316154 1.097461 2.819767 4.500561 2.142305 5.459637 3.067888 3.778170 2.609943 3.934351 2.842366 1.757000 0.000000 4.665976 2.177658 2.686058 4.148233 3.501623 1.095377 5.079995 4.124238 6.490352 2.513255 2.438579 2.948371 4.399860 4.717452 4.330570 3.792461 0.000000 4.547489 2.183410 2.821224 4.238694 2.778133 1.095200 5.215159 3.375965 6.589360 3.066795 3.170658 2.573996 4.791355 4.433891 3.790963 2.607960 1.771957 0.000000 3.390197 2.184128 3.469081 4.739482 2.852109 1.094044 5.986384 2.821851 7.250500 2.462801 3.687210 3.751319 4.912352 4.978707 3.834911 3.267663 1.760255 1.774056 0.000000 6.986671 4.197196 2.749870 2.164456 4.603200 5.113456 1.096215 6.130883 2.145348 4.739283 3.070376 2.495926 3.072509 2.485741 4.381263 4.394231 5.207563 5.068381 6.135103 0.000000 6.968734 4.220127 2.768487 2.162913 5.053939 5.150112 1.096195 6.509639 2.146851 4.395901 2.535900 3.073334 2.510300 3.045646 4.824389 5.194208 4.967116 5.425890 6.126711 1.765002 0.000000 2.345769 3.534007 4.716209 5.029049 2.159626 4.084656 6.435939 1.094588 7.121380 3.851080 5.628101 4.911559 5.210837 4.439824 2.425559 2.449648 5.145393 4.190786 3.844081 6.565427 7.137611 0.000000 2.360059 2.900406 4.317833 5.132724 2.185662 2.805428 6.539530 1.093253 7.530931 3.270525 5.012592 4.495012 5.342253 4.876328 3.051983 2.515686 3.841156 2.949944 2.285538 6.639113 7.026593 1.764788 0.000000 7.076394 5.267021 4.206946 2.780661 5.591136 6.609655 2.168380 6.903660 1.094616 5.197756 4.392941 4.710416 2.574291 3.070115 4.882528 5.892329 6.696444 6.998686 7.410395 3.064435 2.504501 7.290260 7.719293 0.000000 8.293191 6.017820 4.679443 3.471876 6.345039 7.182854 2.159093 7.796147 1.094566 6.219226 4.833725 4.805902 3.766418 3.712444 5.771482 6.357928 7.219880 7.341318 8.125016 2.473367 2.472547 8.141995 8.509912 1.772054 0.000000 7.099129 5.251353 4.196276 2.785140 5.188973 6.582728 2.168900 6.550105 1.094697 5.496074 4.724037 4.354355 3.131895 2.517412 4.447833 5.200117 6.878667 6.725042 7.419636 2.500592 3.065816 6.732688 7.370032 1.774658 1.771809 0.000000 2.1261348 0.5103513 0.4482094 -9.88085 -9.87865 -9.87474 -9.87230 -9.16338 -6.98868 -6.97529 -6.97512 -0.79240 -0.73871 -0.70602 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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 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 -100.68266 -9.94057 -9.89617 -9.89441 -9.88103 -9.88085 -9.87865 -9.87474 -9.87230 -9.16338 -6.98868 -6.97529 -6.97512 -0.79240 -0.73871 -0.70602 -0.65463 -0.63546 -0.57694 -0.55182 -0.51591 -0.49537 -0.43390 -0.41943 -0.41055 -0.38781 -0.38414 -0.36406 -0.35652 -0.34778 -0.33628 -0.32945 -0.30987 -0.30511 -0.29437 -0.28189 -0.27505 -0.27163 -0.25950 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74380 1.22408 0.97348 1.01237 1.07870 0.92149 1.80178 1.79971 1.78744 0.22760 0.22781 0.22843 0.90867 0.88233 0.73057 0.95854 0.90287 0.61489 1.17431 0.81414 0.72387 0.54320 0.86339 0.85744 0.90158 0.00558 -0.01320 0.11360 1.17429 0.81416 0.72483 0.62490 0.86555 0.88255 0.91865 0.05827 0.13456 0.21096 1.17426 0.81422 0.72586 0.59900 0.87086 0.88522 0.92158 0.04884 0.12749 0.20256 1.17427 0.81421 0.72555 0.60414 0.85654 0.91579 0.90125 0.03535 0.16986 0.19711 1.17422 0.81428 0.72527 0.69700 0.91633 0.88710 0.92028 0.22010 0.16615 0.24273 1.17426 0.81425 0.72543 0.59241 0.86780 0.88511 0.92221 0.06965 0.11383 0.20453 1.17431 0.81412 0.72539 0.79902 0.92661 0.93858 0.78319 0.16125 0.25995 0.09826 1.17422 0.81433 0.72663 0.66969 0.90909 0.89112 0.92280 0.19953 0.16444 0.23101 0.51970 0.25636 0.51891 0.27999 0.51841 0.29286 0.51862 0.28113 0.52213 0.27781 0.51882 0.24011 0.51560 0.27909 0.51518 0.26421 0.51533 0.27646 0.51733 0.25467 0.51955 0.28110 0.51957 0.28049 0.51578 0.21358 0.51615 0.21417 0.51561 0.27117 0.51624 0.26593 0.51569 0.27462 -0.9204 0.9244 1.5916 2.0579 -70.3095 -67.7369 -64.0483 2.5226 5.0904 -2.1110 -2.9446 -0.3720 3.3166 2.5226 5.0904 -2.1110 -61.9113 26.8680 13.6055 -21.0840 21.9678 19.1220 -15.9813 7.9111 6.3278 -5.0055 -2668.0525 -630.4778 -221.2176 85.5295 88.1966 62.7305 -27.7862 45.3545 -16.2048 -565.0920 -463.6679 -132.0054 -21.8268 22.3503 16.6139 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 0 131.5386 AuxInfo=1/0/N:9,6,7,4,3,5,8,2,1/rA:26ClCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s5;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.343609 0.000000 4.735593 1.554130 0.000000 5.070139 2.619967 1.546592 0.000000 2.839119 1.551725 2.559337 3.140895 0.000000 3.951556 1.547329 2.544221 3.957072 2.567659 0.000000 6.605999 3.983113 2.575204 1.546484 4.601659 5.103120 0.000000 1.903537 2.613892 3.962849 4.567566 1.527791 3.099772 6.073887 0.000000 7.323615 5.193003 3.956648 2.576807 5.579006 6.471015 1.543823 6.978852 0.000000 2.887519 1.109897 2.170384 2.813699 2.161144 2.167684 4.206340 2.862527 5.252496 0.000000 5.349928 2.171622 1.110028 2.168447 3.504913 2.690648 2.729987 4.772261 4.191256 2.520404 0.000000 5.377843 2.187863 1.111498 2.184844 2.804183 2.804868 2.858799 4.240826 4.278567 3.090003 1.775219 0.000000 4.684931 2.798969 2.181550 1.110254 3.402588 4.200310 2.180462 4.618543 2.811431 2.537239 2.570027 3.097724 0.000000 4.942154 2.939859 2.195641 1.108806 2.873524 4.367453 2.171605 4.279932 2.783682 3.249303 3.093803 2.511702 1.775846 0.000000 3.019658 2.190259 2.772996 2.757728 1.105624 3.521601 4.225253 2.152230 4.940492 2.500870 3.800272 3.120877 2.926092 2.214154 0.000000 3.806519 2.179723 2.784254 3.488940 1.113733 2.829177 4.758470 2.131363 5.801931 3.079573 3.768796 2.567059 4.042611 3.104201 1.779998 0.000000 4.715038 2.194535 2.740802 4.174159 3.527337 1.105683 5.101015 4.134104 6.526148 2.538917 2.416642 3.097955 4.352798 4.819733 4.361991 3.817813 0.000000 4.664214 2.202569 2.850893 4.328375 2.816970 1.107878 5.347935 3.405509 6.768988 3.099594 3.098398 2.659472 4.810159 4.611074 3.829564 2.625772 1.786707 0.000000 3.460754 2.214544 3.520320 4.805867 2.872342 1.104908 6.065027 2.821887 7.358916 2.502406 3.694917 3.845553 4.890211 5.130948 3.874898 3.266576 1.778660 1.792235 0.000000 7.139089 4.292578 2.793857 2.179367 4.800263 5.247319 1.109495 6.324435 2.182347 4.764499 3.009012 2.626000 3.094459 2.533926 4.529183 4.696565 5.285845 5.260836 6.279524 0.000000 6.969666 4.214885 2.802575 2.178282 5.144827 5.135095 1.109317 6.568802 2.181924 4.323771 2.496789 3.213087 2.526435 3.086845 4.918739 5.375858 4.894059 5.464001 6.108628 1.774401 0.000000 2.423105 3.566747 4.753504 5.172413 2.194733 4.117308 6.649048 1.100624 7.416741 3.851520 5.666341 4.909250 5.270858 4.667158 2.480621 2.493339 5.181814 4.259626 3.855265 6.840521 7.272974 0.000000 2.427324 2.898525 4.334341 5.228472 2.210279 2.792037 6.685727 1.099766 7.739472 3.237487 4.996708 4.518724 5.334092 5.077515 3.099355 2.544839 3.826302 2.989632 2.239167 6.864480 7.072069 1.805520 0.000000 7.104292 5.328183 4.283568 2.841778 5.769979 6.665371 2.197750 7.053132 1.106444 5.154096 4.449941 4.842416 2.623986 3.140092 5.073047 6.187107 6.684047 7.127121 7.458626 3.108540 2.548919 7.523589 7.853549 0.000000 8.404613 6.123648 4.773883 3.540322 6.584548 7.301378 2.204287 8.019177 1.105597 6.220736 4.857822 4.981860 3.824860 3.803168 5.994956 6.728503 7.260556 7.540609 8.242859 2.531370 2.529060 8.465662 8.740566 1.787295 0.000000 7.276170 5.393713 4.280495 2.845791 5.467179 6.755761 2.198559 6.829092 1.106560 5.534913 4.759968 4.474321 3.181165 2.599049 4.698438 5.606979 6.980279 6.974398 7.603439 2.548394 3.108728 7.108312 7.670116 1.785373 1.787151 0.000000 2.0231498 0.4929386 0.4333547 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 20339 LenC2= 4011 LenP2D= 13481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.57D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -774.295780511404 -774.381036856758 -0.085256345355 -774.569391232398 -0.188354375640 -774.569471249764 -0.000080017367 -774.571018641639 -0.001547391874 -774.571028220998 -0.000009579359 -774.571031219599 -0.000002998601 -774.571173148080 -0.000141928481 -774.571173284141 -0.000000136060 -774.571173279838 0.000000004303 -774.571173297596 -0.000000017759 -774.571173297787 -0.000000000191 -774.571173297811 -0.000000000024 -774.571173297796 0.000000000015 -774.571173298 14 7.720056407231e+02 -2.898779134646e+03 8.140016240747e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.62120737e-01 3.63700656e-01 6.26181195e-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 26 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011155237 -0.016418612 -0.037076774 -0.002857075 0.005953882 0.004192761 0.005399555 -0.010179789 0.001290729 -0.003664051 0.010344257 0.002732112 0.001176606 -0.001617070 -0.007439782 0.003728662 -0.001827313 -0.002550816 0.001037977 -0.003979106 -0.003406611 -0.009371444 0.016158220 0.035172081 -0.006770532 -0.000417872 0.000301825 0.002305361 -0.005024679 -0.006340591 -0.001209595 0.004873446 -0.005105004 -0.000854613 0.004155599 0.007290311 0.000780676 -0.004704766 -0.006619790 0.003361910 -0.005910454 0.004745252 -0.005115677 -0.005105081 -0.000946415 -0.000333868 0.003629309 0.008040614 -0.002659223 0.004752012 -0.003803876 -0.000485184 0.003069480 0.007181428 0.007686633 0.000332283 -0.001200900 0.000513526 0.005236161 0.006285373 -0.001689989 0.006566467 -0.004720337 0.000985837 -0.003989721 0.003426974 0.003432579 0.004836964 -0.001024676 0.000214058 -0.004327691 -0.005893100 -0.008114125 -0.000862236 0.000728115 0.001346756 -0.005543689 0.004741099 0.037076774 0.007875183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -774.579629204756 -774.579637201716 -0.000007996960 -774.579637202976 -0.000000001260 -774.579637213035 -0.000000010059 -774.579637214182 -0.000000001147 -774.579637214258 -0.000000000075 -774.579637214271 -0.000000000014 -774.579637214 7 7.714395305620e+02 -2.879804250652e+03 8.048944808388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 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 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 -100.676639 -9.951479 -9.904148 -9.900885 -9.888213 -9.887770 -9.886103 -9.881683 -9.878936 -9.155329 -6.980818 -6.967636 -6.967442 -0.767114 -0.731199 -0.700634 -0.655404 -0.633475 -0.579163 -0.552174 -0.514630 -0.495659 -0.430918 -0.414507 -0.406729 -0.384892 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9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22405 0.97382 1.01262 1.07802 0.93174 1.80195 1.79874 1.78684 0.22797 0.22832 0.22909 0.90627 0.86485 0.71512 0.98796 0.91572 0.66552 1.17435 0.81415 0.72366 0.55537 0.85612 0.85501 0.89487 0.00030 -0.00948 0.11814 1.17432 0.81418 0.72353 0.63834 0.85975 0.87768 0.91100 0.05760 0.13564 0.19533 1.17431 0.81424 0.72471 0.61261 0.86099 0.87750 0.91450 0.05285 0.13146 0.20314 1.17430 0.81423 0.72622 0.60806 0.85471 0.91473 0.89140 0.03773 0.17014 0.18001 1.17425 0.81431 0.72354 0.70845 0.90969 0.87966 0.91466 0.22002 0.16745 0.23967 1.17431 0.81428 0.72399 0.61080 0.85526 0.87733 0.91613 0.06661 0.12204 0.19501 1.17448 0.81407 0.73132 0.80136 0.92668 0.91407 0.73207 0.15321 0.23885 0.13031 1.17426 0.81436 0.72483 0.68516 0.89969 0.88353 0.91604 0.19685 0.16984 0.23184 0.51348 0.27166 0.51354 0.29802 0.51282 0.30179 0.51275 0.29537 0.51568 0.28919 0.51365 0.24317 0.50813 0.29469 0.51088 0.27038 0.51025 0.28595 0.51265 0.26242 0.51410 0.29144 0.51406 0.29122 0.51204 0.22277 0.51266 0.22070 0.51081 0.27777 0.51135 0.27298 0.51085 0.28039 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 26 Cl C C C C C C C C H H H H H H H H H H H H H H H H H -0.092437 0.017512 -0.387367 -0.366314 -0.371515 -0.751695 -0.355759 -0.616419 -0.696391 0.214860 0.188447 0.185384 0.191876 0.195123 0.243186 0.197179 0.218741 0.203798 0.224934 0.194460 0.194726 0.265187 0.266638 0.211415 0.215673 0.208761 0.00000 -3.74757938e-01 4.64981210e-01 7.45732515e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9525 1.1819 1.8955 2.4284 -69.9232 -68.1687 -64.5556 3.5665 6.0447 -2.4870 -2.3740 -0.6195 2.9936 3.5665 6.0447 -2.4870 -62.1524 30.6938 16.5027 -22.5421 24.2745 23.1584 -16.0876 8.9199 7.7395 -6.1278 -2746.0410 -645.9365 -242.1446 101.1529 103.5757 70.2426 -42.3739 50.1957 -29.5032 -584.4061 -486.3163 -137.4654 -32.4831 25.2645 18.3882 0 -774.5796372 5.467E-9 9.206E-6 -1.7650471,-0.4606129,2.2256599,2.6515854,4.4941157,-1.8490412 C01 [X(C8H17Cl1)] -0.3747579 0.4649812 0.7457325 @ 0.000001080 0.000002973 0.000015291 0.000013527 0.000010450 0.000009201 -0.000007548 0.000029486 0.000003076 -0.000004285 -0.000015823 -0.000008761 0.000016534 -0.000013449 0.000008656 -0.000024760 -0.000005232 -0.000017333 0.000004643 0.000009571 0.000002571 0.000007153 -0.000016913 -0.000020701 -0.000007598 -0.000016925 0.000008485 -0.000014911 0.000011930 0.000001105 -0.000005514 0.000003161 0.000002645 0.000008417 -0.000006430 -0.000004020 0.000001977 0.000000066 -0.000001345 -0.000006032 0.000004962 0.000000294 0.000011374 0.000001527 0.000002438 -0.000006293 -0.000002739 -0.000004969 0.000002770 0.000004793 -0.000005651 -0.000005864 -0.000002284 0.000005003 -0.000006136 0.000018775 -0.000006819 0.000001247 -0.000004149 0.000001428 0.000001238 -0.000005904 0.000003580 0.000011928 0.000006483 -0.000006344 0.000002292 -0.000012504 0.000004781 0.000004763 0.000002000 0.000002222 -0.000002666 -0.000003998 0.000002074 0.000002665 0.000000172 0.000003093 131.5386 AuxInfo=1/0/N:9,6,7,4,3,5,8,2,1/rA:26ClCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s5;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000102789 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H17Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 131.5386 0 1 AuxInfo=1/0/N:9,6,7,4,3,5,8,2,1/rA:26ClCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s5;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22166.inp" -scrdir="/scratch/" chk=000102789-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 000102789 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 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000188 0.000056 0.049521 0.020255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.457593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 528.8905904572 132 296 132 41 41 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 26 26 26 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 0 131.5386 AuxInfo=1/0/N:9,6,7,4,3,5,8,2,1/rA:26ClCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s5;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.343609 0.000000 4.735593 1.554131 0.000000 5.070139 2.619967 1.546592 0.000000 2.839119 1.551724 2.559338 3.140895 0.000000 3.951556 1.547329 2.544222 3.957072 2.567658 0.000000 6.605999 3.983113 2.575204 1.546484 4.601659 5.103121 0.000000 1.903537 2.613892 3.962849 4.567565 1.527791 3.099771 6.073887 0.000000 7.323615 5.193004 3.956648 2.576807 5.579006 6.471016 1.543824 6.978852 0.000000 2.887520 1.109898 2.170383 2.813698 2.161144 2.167684 4.206340 2.862526 5.252496 0.000000 5.349928 2.171622 1.110027 2.168447 3.504913 2.690648 2.729987 4.772260 4.191257 2.520404 0.000000 5.377843 2.187863 1.111498 2.184844 2.804183 2.804868 2.858799 4.240825 4.278568 3.090003 1.775220 0.000000 4.684931 2.798969 2.181550 1.110254 3.402588 4.200310 2.180462 4.618542 2.811431 2.537239 2.570027 3.097724 0.000000 4.942154 2.939859 2.195641 1.108806 2.873524 4.367454 2.171605 4.279932 2.783683 3.249302 3.093803 2.511702 1.775845 0.000000 3.019659 2.190260 2.772997 2.757728 1.105625 3.521601 4.225253 2.152230 4.940491 2.500870 3.800273 3.120878 2.926092 2.214154 0.000000 3.806520 2.179723 2.784255 3.488940 1.113733 2.829177 4.758470 2.131363 5.801932 3.079573 3.768797 2.567059 4.042611 3.104201 1.779998 0.000000 4.715038 2.194535 2.740802 4.174159 3.527336 1.105683 5.101015 4.134103 6.526148 2.538917 2.416642 3.097954 4.352798 4.819733 4.361991 3.817813 0.000000 4.664214 2.202569 2.850894 4.328375 2.816969 1.107879 5.347936 3.405508 6.768989 3.099595 3.098398 2.659472 4.810160 4.611074 3.829564 2.625772 1.786707 0.000000 3.460754 2.214544 3.520320 4.805866 2.872342 1.104908 6.065027 2.821887 7.358916 2.502406 3.694917 3.845553 4.890211 5.130948 3.874899 3.266576 1.778659 1.792235 0.000000 7.139089 4.292577 2.793857 2.179367 4.800263 5.247319 1.109495 6.324434 2.182348 4.764498 3.009012 2.626000 3.094458 2.533926 4.529183 4.696565 5.285844 5.260836 6.279524 0.000000 6.969667 4.214885 2.802576 2.178282 5.144827 5.135096 1.109317 6.568802 2.181924 4.323771 2.496790 3.213088 2.526435 3.086845 4.918739 5.375859 4.894060 5.464002 6.108629 1.774401 0.000000 2.423105 3.566747 4.753505 5.172414 2.194733 4.117308 6.649048 1.100625 7.416741 3.851520 5.666341 4.909250 5.270858 4.667158 2.480621 2.493339 5.181814 4.259626 3.855265 6.840522 7.272975 0.000000 2.427324 2.898525 4.334341 5.228472 2.210279 2.792037 6.685727 1.099766 7.739473 3.237487 4.996708 4.518724 5.334092 5.077515 3.099355 2.544839 3.826302 2.989632 2.239167 6.864481 7.072069 1.805520 0.000000 7.104293 5.328183 4.283568 2.841778 5.769979 6.665371 2.197750 7.053132 1.106444 5.154095 4.449941 4.842416 2.623985 3.140092 5.073046 6.187107 6.684047 7.127121 7.458626 3.108540 2.548919 7.523589 7.853549 0.000000 8.404614 6.123648 4.773883 3.540322 6.584548 7.301379 2.204287 8.019176 1.105597 6.220736 4.857822 4.981861 3.824860 3.803168 5.994955 6.728503 7.260557 7.540609 8.242859 2.531370 2.529060 8.465662 8.740566 1.787294 0.000000 7.276170 5.393712 4.280494 2.845791 5.467179 6.755761 2.198559 6.829092 1.106559 5.534912 4.759968 4.474321 3.181164 2.599048 4.698437 5.606978 6.980278 6.974398 7.603438 2.548394 3.108727 7.108312 7.670116 1.785372 1.787150 0.000000 C8H17Cl 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 0 131.5386 AuxInfo=1/0/N:9,6,7,4,3,5,8,2,1/rA:26ClCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s5;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0231496 0.4929385 0.4333546 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= 4278 NPrTT= 20339 LenC2= 4011 LenP2D= 13481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.57D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -774.322454663121 -774.398150628462 -0.075695965341 -774.576195974853 -0.178045346390 -774.575649331885 0.000546642968 -774.579187109922 -0.003537778037 -774.579519431483 -0.000332321561 -774.579524817181 -0.000005385698 -774.579650942600 -0.000126125419 -774.579651109257 -0.000000166657 -774.579651107813 0.000000001444 -774.579651130056 -0.000000022244 -774.579651130609 -0.000000000553 -774.579651130629 -0.000000000019 -774.579651130618 0.000000000010 -774.579651131 14 7.714395272302e+02 -2.879804292304e+03 8.048945234864e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714856. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.61D-15 1.23D-09 XBig12= 8.19D+01 2.11D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.61D-15 1.23D-09 XBig12= 4.40D+00 3.78D-01. 78 vectors produced by pass 2 Test12= 4.61D-15 1.23D-09 XBig12= 1.23D-02 1.28D-02. 77 vectors produced by pass 3 Test12= 4.61D-15 1.23D-09 XBig12= 3.32D-06 1.60D-04. 27 vectors produced by pass 4 Test12= 4.61D-15 1.23D-09 XBig12= 7.79D-11 7.60D-07. 3 vectors produced by pass 5 Test12= 4.61D-15 1.23D-09 XBig12= 2.29D-15 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 341 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.639 -0.021 91.144 -2.032 3.896 85.944 139.105 -7.205 142.142 -7.516 15.292 152.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT738.800S 2017-07-26T14:19:46.000+02:00 -100.67663 -9.95147 -9.90414 -9.90088 -9.88822 -9.88778 -9.88611 -9.88168 -9.87894 -9.15532 -6.98081 -6.96763 -6.96743 -0.76711 -0.73120 -0.70064 -0.65541 -0.63348 -0.57916 -0.55217 -0.51463 -0.49566 -0.43092 -0.41451 -0.40673 -0.38490 -0.37696 -0.36139 -0.35569 -0.34708 -0.33160 -0.32744 -0.31095 -0.30356 -0.29388 -0.28028 -0.27499 -0.27150 -0.26546 -0.24408 -0.24211 -0.02160 0.07703 0.08690 0.09747 0.10564 0.11341 0.11909 0.12463 0.14086 0.14485 0.15075 0.15639 0.16180 0.16742 0.17465 0.18116 0.18541 0.19173 0.19972 0.20318 0.21267 0.22738 0.23639 0.24244 0.25337 0.26715 0.27739 0.28552 0.29213 0.30563 0.31521 0.32054 0.33845 0.34531 0.35847 0.36800 0.38658 0.39093 0.40693 0.43727 0.43877 0.46071 0.48017 0.48689 0.50174 0.52199 0.56288 0.61029 0.62561 0.69879 0.71730 0.75225 0.76958 0.85109 0.86212 0.89010 0.93800 0.94892 0.98127 0.99861 1.01202 1.02379 1.05889 1.07360 1.08596 1.08860 1.09651 1.11737 1.14474 1.14778 1.17201 1.19727 1.23928 1.24158 1.27908 1.29768 1.37248 1.48361 5.91328 5.92541 5.94156 8.66758 22.46098 22.53087 22.58331 22.62202 22.65042 22.65983 22.67668 22.69096 217.53970 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 26 Cl C C C C C C C C H H H H H H H H H H H H H H H H H -0.092426 0.017795 -0.387400 -0.366606 -0.371693 -0.751641 -0.355667 -0.616334 -0.696452 0.214782 0.188464 0.185412 0.191973 0.195192 0.243201 0.197193 0.218714 0.203761 0.224874 0.194456 0.194722 0.265180 0.266607 0.211430 0.215680 0.208782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl C C C C C C C C -0.092426 0.232578 -0.013524 0.020559 0.068700 -0.104292 0.033511 -0.084547 -0.060559 0.00000 -4.39876198e-01 5.51533522e-01 6.44329928e-01 1.07639174e+02 -2.05839732e-02 9.11443494e+01 -2.03220479e+00 3.89571255e+00 8.59442104e+01 -9.6766 -0.0034 -0.0030 -0.0020 7.0171 14.7992 25.6375 60.8354 73.7227 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4163 60.1270 73.4465 98.6351 116.0469 151.6079 188.3585 233.2081 244.5440 259.1623 303.8144 355.0630 394.0069 465.5849 511.8760 597.5180 725.1305 751.1255 784.8391 864.1806 892.0116 901.7162 919.2645 950.0178 997.3823 1032.2262 1049.6857 1060.7815 1082.9792 1099.5662 1132.7904 1160.3884 1173.7505 1199.6988 1238.7740 1256.9198 1276.3115 1291.4112 1293.2722 1305.3549 1322.2810 1344.2292 1353.9229 1365.3685 1383.1479 1393.2524 1440.3584 1453.5215 1459.8886 1466.8142 1472.1510 1477.9019 1479.2091 1487.7198 1489.0039 2942.4012 2947.6123 2958.7937 2967.6757 2968.0535 2972.5158 2978.0213 2993.8342 3008.0268 3034.7989 3041.4407 3056.4761 3062.3836 3068.8138 3071.2038 3071.9216 3133.4394 4.9371 1.6158 2.8138 3.7893 2.6860 1.9769 1.3540 1.2034 2.3049 1.8769 2.4312 3.4419 1.9347 2.4752 2.7266 4.7080 1.1295 1.8662 1.2531 1.4992 1.7232 1.5814 1.3244 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